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 2c37_1_K DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPXXXXXXXX DATA SEQUENCE XXXDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEQXXXXI SVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK KHLGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 S N 2.872 118.571 115.700 -0.002 0.000 2.498 2 S HA 0.965 5.435 4.470 -0.000 0.000 0.317 2 S C -1.023 173.575 174.600 -0.003 0.000 1.090 2 S CA -0.008 58.191 58.200 -0.002 0.000 1.089 2 S CB 0.795 63.994 63.200 -0.002 0.000 0.997 2 S HN 0.852 nan 8.310 nan 0.000 0.470 3 S N 3.062 118.760 115.700 -0.004 0.000 2.568 3 S HA 0.569 5.039 4.470 -0.000 0.000 0.293 3 S C -0.485 174.111 174.600 -0.006 0.000 1.089 3 S CA -0.932 57.265 58.200 -0.005 0.000 0.945 3 S CB 1.022 64.219 63.200 -0.005 0.000 1.077 3 S HN 0.646 nan 8.310 nan 0.000 0.485 4 T N 4.081 118.631 114.554 -0.006 0.000 2.831 4 T HA 0.212 4.562 4.350 -0.000 0.000 0.291 4 T C -2.178 172.516 174.700 -0.010 0.000 0.981 4 T CA -0.404 61.691 62.100 -0.007 0.000 1.174 4 T CB -0.717 68.147 68.868 -0.007 0.000 0.929 4 T HN 0.520 nan 8.240 nan 0.000 0.532 5 P HA 0.104 nan 4.420 nan 0.000 0.266 5 P C 0.688 177.977 177.300 -0.018 0.000 1.215 5 P CA -0.173 62.916 63.100 -0.018 0.000 0.763 5 P CB 0.752 32.438 31.700 -0.024 0.000 0.806 6 S N 2.446 118.135 115.700 -0.017 0.000 2.501 6 S HA -0.124 4.346 4.470 -0.000 0.000 0.220 6 S C 1.278 175.867 174.600 -0.019 0.000 0.997 6 S CA 0.515 58.706 58.200 -0.016 0.000 0.919 6 S CB -0.818 62.375 63.200 -0.013 0.000 0.778 6 S HN 0.506 nan 8.310 nan 0.000 0.523 7 N N 1.386 120.072 118.700 -0.025 0.000 2.409 7 N HA 0.062 4.802 4.740 -0.000 0.000 0.179 7 N C 0.916 176.405 175.510 -0.036 0.000 1.032 7 N CA 0.774 53.806 53.050 -0.030 0.000 0.898 7 N CB -1.190 37.275 38.487 -0.037 0.000 0.971 7 N HN 0.590 nan 8.380 nan 0.000 0.441 8 Q N 1.606 121.384 119.800 -0.036 0.000 2.317 8 Q HA -0.051 4.289 4.340 -0.000 0.000 0.286 8 Q C -0.042 175.937 176.000 -0.034 0.000 1.198 8 Q CA 0.017 55.796 55.803 -0.040 0.000 0.973 8 Q CB -1.209 27.509 28.738 -0.032 0.000 1.207 8 Q HN 0.515 nan 8.270 nan 0.000 0.416 9 N N 1.148 119.823 118.700 -0.042 0.000 2.256 9 N HA 0.056 4.796 4.740 -0.000 0.000 0.277 9 N C -0.386 175.110 175.510 -0.023 0.000 1.362 9 N CA 0.977 54.007 53.050 -0.033 0.000 0.861 9 N CB -0.038 38.425 38.487 -0.040 0.000 1.136 9 N HN 0.857 nan 8.380 nan 0.000 0.492 10 I N 4.885 125.444 120.570 -0.019 0.000 2.312 10 I HA 0.378 4.548 4.170 -0.000 0.000 0.291 10 I C 0.363 176.472 176.117 -0.014 0.000 1.031 10 I CA -0.691 60.601 61.300 -0.015 0.000 1.293 10 I CB 0.624 38.616 38.000 -0.013 0.000 1.403 10 I HN 0.610 nan 8.210 nan 0.000 0.484 11 I N 8.043 128.604 120.570 -0.014 0.000 2.330 11 I HA 0.636 4.806 4.170 -0.000 0.000 0.289 11 I C -2.055 174.052 176.117 -0.017 0.000 1.001 11 I CA -2.043 59.248 61.300 -0.015 0.000 1.193 11 I CB 1.621 39.612 38.000 -0.015 0.000 1.345 11 I HN 0.582 nan 8.210 nan 0.000 0.461 12 P HA 0.097 nan 4.420 nan 0.000 0.266 12 P C 0.861 178.149 177.300 -0.020 0.000 1.193 12 P CA -0.008 63.082 63.100 -0.017 0.000 0.770 12 P CB 0.584 32.274 31.700 -0.016 0.000 0.836 13 I N 1.278 121.838 120.570 -0.018 0.000 2.194 13 I HA -0.298 3.872 4.170 -0.000 0.000 0.246 13 I C 1.758 177.859 176.117 -0.026 0.000 1.093 13 I CA 1.487 62.776 61.300 -0.019 0.000 1.355 13 I CB -0.738 37.254 38.000 -0.013 0.000 1.046 13 I HN 0.300 nan 8.210 nan 0.000 0.413 14 I N 0.902 121.458 120.570 -0.024 0.000 2.208 14 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 14 I C 2.536 178.631 176.117 -0.037 0.000 1.097 14 I CA 1.706 62.990 61.300 -0.027 0.000 1.363 14 I CB -0.695 37.293 38.000 -0.021 0.000 1.051 14 I HN 0.150 nan 8.210 nan 0.000 0.413 15 K N 1.032 121.409 120.400 -0.038 0.000 2.155 15 K HA -0.176 4.144 4.320 -0.000 0.000 0.203 15 K C 2.255 178.812 176.600 -0.072 0.000 1.052 15 K CA 1.094 57.352 56.287 -0.049 0.000 0.948 15 K CB -0.002 32.474 32.500 -0.039 0.000 0.728 15 K HN 0.183 nan 8.250 nan 0.000 0.448 16 K N 0.994 121.355 120.400 -0.065 0.000 2.026 16 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 16 K C 1.641 178.173 176.600 -0.113 0.000 1.048 16 K CA 1.790 58.025 56.287 -0.086 0.000 0.929 16 K CB 0.031 32.498 32.500 -0.053 0.000 0.713 16 K HN 0.206 nan 8.250 nan 0.000 0.439 17 E N 0.141 120.295 120.200 -0.078 0.000 2.118 17 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 17 E C 2.108 178.646 176.600 -0.102 0.000 0.992 17 E CA 1.198 57.554 56.400 -0.073 0.000 0.804 17 E CB -0.024 29.651 29.700 -0.042 0.000 0.741 17 E HN 0.198 nan 8.360 nan 0.000 0.458 18 S N 0.565 116.206 115.700 -0.100 0.000 2.359 18 S HA -0.190 4.280 4.470 -0.000 0.000 0.223 18 S C 1.970 176.466 174.600 -0.173 0.000 1.039 18 S CA 1.151 59.287 58.200 -0.106 0.000 1.042 18 S CB -0.184 62.965 63.200 -0.084 0.000 0.915 18 S HN 0.200 nan 8.310 nan 0.000 0.439 19 I N 0.665 121.086 120.570 -0.248 0.000 2.252 19 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 19 I C 2.139 177.803 176.117 -0.756 0.000 1.102 19 I CA 0.673 61.704 61.300 -0.448 0.000 1.385 19 I CB -0.410 37.321 38.000 -0.448 0.000 1.064 19 I HN 0.141 nan 8.210 nan 0.000 0.414 20 V N 0.280 119.863 119.914 -0.552 0.000 2.287 20 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 20 V C 2.541 178.475 176.094 -0.267 0.000 1.053 20 V CA 2.234 64.272 62.300 -0.436 0.000 1.027 20 V CB -0.763 30.989 31.823 -0.118 0.000 0.646 20 V HN 0.385 nan 8.190 nan 0.000 0.447 21 S N 0.028 115.630 115.700 -0.165 0.000 2.407 21 S HA -0.201 4.269 4.470 -0.000 0.000 0.235 21 S C 1.839 176.388 174.600 -0.086 0.000 1.036 21 S CA 1.687 59.835 58.200 -0.087 0.000 1.013 21 S CB -0.406 62.756 63.200 -0.063 0.000 0.820 21 S HN 0.484 nan 8.310 nan 0.000 0.476 22 L N -0.376 120.771 121.223 -0.125 0.000 2.095 22 L HA 0.007 4.347 4.340 -0.000 0.000 0.204 22 L C 2.101 179.006 176.870 0.060 0.000 1.080 22 L CA 0.795 55.616 54.840 -0.032 0.000 0.759 22 L CB -0.456 41.594 42.059 -0.015 0.000 0.914 22 L HN 0.243 nan 8.230 nan 0.000 0.439 23 F N 0.614 120.378 119.950 -0.310 0.000 2.161 23 F HA -0.219 4.308 4.527 -0.000 0.000 0.300 23 F C 2.603 177.999 175.800 -0.673 0.000 1.089 23 F CA 1.111 58.775 58.000 -0.559 0.000 1.282 23 F CB -0.857 37.603 39.000 -0.899 0.000 1.010 23 F HN 0.240 nan 8.300 nan 0.000 0.485 24 E N 0.385 120.408 120.200 -0.295 0.000 2.204 24 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 24 E C 1.418 178.025 176.600 0.012 0.000 0.990 24 E CA 0.905 57.275 56.400 -0.050 0.000 0.821 24 E CB 0.127 29.871 29.700 0.073 0.000 0.750 24 E HN 0.207 nan 8.360 nan 0.000 0.477 25 K N -0.784 119.608 120.400 -0.013 0.000 2.374 25 K HA 0.107 4.427 4.320 -0.000 0.000 0.196 25 K C 0.765 177.363 176.600 -0.004 0.000 1.023 25 K CA 0.675 56.965 56.287 0.005 0.000 1.103 25 K CB 0.988 33.491 32.500 0.005 0.000 0.848 25 K HN 0.212 nan 8.250 nan 0.000 0.528 26 G N 2.341 111.123 108.800 -0.030 0.000 2.256 26 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.272 26 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.272 26 G C -0.184 174.690 174.900 -0.044 0.000 1.076 26 G CA 0.364 45.434 45.100 -0.050 0.000 0.882 26 G HN 0.386 nan 8.290 nan 0.000 0.497 27 I N -1.599 118.966 120.570 -0.010 0.000 3.004 27 I HA 0.719 4.889 4.170 -0.000 0.000 0.305 27 I C -0.261 175.921 176.117 0.108 0.000 1.312 27 I CA -1.458 59.852 61.300 0.016 0.000 0.992 27 I CB 1.396 39.406 38.000 0.016 0.000 1.282 27 I HN 0.201 nan 8.210 nan 0.000 0.449 28 R N 3.526 124.083 120.500 0.095 0.000 2.923 28 R HA 0.456 4.796 4.340 -0.000 0.000 0.252 28 R C 0.250 176.608 176.300 0.096 0.000 1.130 28 R CA -0.765 55.446 56.100 0.183 0.000 1.043 28 R CB 0.904 31.296 30.300 0.154 0.000 1.205 28 R HN 0.592 nan 8.270 nan 0.000 0.495 29 Q N 0.964 120.816 119.800 0.088 0.000 2.077 29 Q HA -0.224 4.116 4.340 -0.000 0.000 0.206 29 Q C 1.113 177.132 176.000 0.032 0.000 0.989 29 Q CA 2.244 58.070 55.803 0.039 0.000 0.853 29 Q CB -0.155 28.599 28.738 0.027 0.000 0.907 29 Q HN 0.625 nan 8.270 nan 0.000 0.418 30 D N -1.388 119.034 120.400 0.037 0.000 2.363 30 D HA 0.001 4.641 4.640 -0.000 0.000 0.220 30 D C 1.095 177.408 176.300 0.022 0.000 0.994 30 D CA 0.970 54.986 54.000 0.027 0.000 0.890 30 D CB -0.025 40.791 40.800 0.027 0.000 0.906 30 D HN 0.395 nan 8.370 nan 0.000 0.530 31 G N 0.686 109.500 108.800 0.024 0.000 2.176 31 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.232 31 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.232 31 G C 0.341 175.246 174.900 0.009 0.000 0.986 31 G CA 0.051 45.161 45.100 0.017 0.000 0.643 31 G HN 0.732 nan 8.290 nan 0.000 0.522 32 R N 0.353 120.857 120.500 0.006 0.000 2.583 32 R HA 0.715 5.055 4.340 -0.000 0.000 0.268 32 R C 0.244 176.526 176.300 -0.029 0.000 1.101 32 R CA -0.553 55.542 56.100 -0.008 0.000 1.180 32 R CB 1.010 31.305 30.300 -0.009 0.000 1.128 32 R HN 0.174 nan 8.270 nan 0.000 0.568 33 K N 0.525 120.901 120.400 -0.041 0.000 2.102 33 K HA 0.135 4.455 4.320 -0.000 0.000 0.244 33 K C 1.306 177.836 176.600 -0.116 0.000 1.021 33 K CA -0.493 55.754 56.287 -0.065 0.000 0.913 33 K CB 0.607 33.080 32.500 -0.046 0.000 1.062 33 K HN 0.485 nan 8.250 nan 0.000 0.485 34 L N 0.761 121.889 121.223 -0.159 0.000 2.265 34 L HA -0.157 4.183 4.340 -0.000 0.000 0.215 34 L C 2.011 178.781 176.870 -0.166 0.000 1.117 34 L CA 1.452 56.150 54.840 -0.237 0.000 0.782 34 L CB -0.751 41.160 42.059 -0.247 0.000 0.914 34 L HN 0.831 nan 8.230 nan 0.000 0.441 35 T N -5.811 108.680 114.554 -0.105 0.000 3.054 35 T HA 0.125 4.475 4.350 -0.000 0.000 0.255 35 T C 0.453 175.122 174.700 -0.051 0.000 1.035 35 T CA -0.532 61.525 62.100 -0.073 0.000 0.941 35 T CB -0.008 68.835 68.868 -0.041 0.000 1.026 35 T HN -0.040 nan 8.240 nan 0.000 0.533 36 D N 1.194 121.558 120.400 -0.059 0.000 2.304 36 D HA 0.332 4.972 4.640 -0.000 0.000 0.247 36 D C -0.649 175.623 176.300 -0.047 0.000 1.089 36 D CA -0.310 53.683 54.000 -0.011 0.000 0.910 36 D CB 0.675 41.470 40.800 -0.007 0.000 1.199 36 D HN 0.267 nan 8.370 nan 0.000 0.426 37 Y N 0.731 121.026 120.300 -0.007 0.000 2.316 37 Y HA 0.218 4.769 4.550 0.000 0.000 0.324 37 Y C 1.452 177.353 175.900 0.002 0.000 1.267 37 Y CA -0.209 57.892 58.100 0.001 0.000 1.311 37 Y CB 0.899 39.362 38.460 0.005 0.000 1.267 37 Y HN 0.078 nan 8.280 nan 0.000 0.516 38 R N 2.158 122.770 120.500 0.187 0.000 2.707 38 R HA 0.212 4.552 4.340 -0.000 0.000 0.270 38 R C -2.397 173.983 176.300 0.132 0.000 1.083 38 R CA -1.558 54.613 56.100 0.119 0.000 1.182 38 R CB -0.228 30.123 30.300 0.085 0.000 1.084 38 R HN 0.384 nan 8.270 nan 0.000 0.528 39 P HA -0.038 nan 4.420 nan 0.000 0.265 39 P C -1.221 176.112 177.300 0.055 0.000 1.193 39 P CA 0.054 63.193 63.100 0.065 0.000 0.765 39 P CB 0.456 32.184 31.700 0.046 0.000 0.823 40 L N 2.870 124.124 121.223 0.051 0.000 2.325 40 L HA 0.518 4.858 4.340 -0.000 0.000 0.281 40 L C -0.582 176.283 176.870 -0.007 0.000 1.004 40 L CA 0.047 54.889 54.840 0.002 0.000 0.823 40 L CB 1.571 43.614 42.059 -0.026 0.000 1.236 40 L HN 0.158 nan 8.230 nan 0.000 0.415 41 S N 5.778 121.424 115.700 -0.090 0.000 2.473 41 S HA 0.741 5.211 4.470 -0.000 0.000 0.307 41 S C -0.603 173.822 174.600 -0.291 0.000 1.094 41 S CA -0.424 57.715 58.200 -0.102 0.000 1.070 41 S CB 1.017 64.194 63.200 -0.038 0.000 1.019 41 S HN 0.512 nan 8.310 nan 0.000 0.480 42 I N 2.630 122.950 120.570 -0.418 0.000 2.447 42 I HA 0.324 4.494 4.170 -0.000 0.000 0.287 42 I C -0.571 175.515 176.117 -0.052 0.000 1.023 42 I CA -0.470 60.647 61.300 -0.306 0.000 1.083 42 I CB 2.278 39.991 38.000 -0.479 0.000 1.245 42 I HN 0.412 nan 8.210 nan 0.000 0.434 43 T N 6.947 121.482 114.554 -0.033 0.000 2.772 43 T HA 0.533 4.883 4.350 -0.000 0.000 0.288 43 T C -0.022 174.721 174.700 0.070 0.000 0.994 43 T CA -0.448 61.679 62.100 0.044 0.000 0.951 43 T CB 0.879 69.783 68.868 0.059 0.000 0.933 43 T HN 0.265 nan 8.240 nan 0.000 0.447 44 L N 2.415 123.688 121.223 0.083 0.000 2.399 44 L HA 0.357 4.697 4.340 -0.000 0.000 0.266 44 L C 0.932 177.863 176.870 0.101 0.000 1.114 44 L CA -0.402 54.487 54.840 0.083 0.000 0.804 44 L CB 0.280 42.380 42.059 0.068 0.000 1.146 44 L HN 0.707 nan 8.230 nan 0.000 0.451 45 D N -0.099 120.356 120.400 0.092 0.000 2.708 45 D HA -0.305 4.335 4.640 -0.000 0.000 0.236 45 D C 0.566 176.919 176.300 0.088 0.000 1.146 45 D CA 0.771 54.816 54.000 0.074 0.000 0.662 45 D CB -0.782 40.045 40.800 0.044 0.000 1.059 45 D HN 0.563 nan 8.370 nan 0.000 0.428 46 Y N 0.115 120.420 120.300 0.008 0.000 2.263 46 Y HA 0.213 4.763 4.550 0.000 0.000 0.292 46 Y C 1.324 177.222 175.900 -0.004 0.000 1.130 46 Y CA 1.476 59.578 58.100 0.002 0.000 1.179 46 Y CB 0.158 38.619 38.460 0.001 0.000 0.998 46 Y HN 0.235 nan 8.280 nan 0.000 0.532 47 A N 1.413 124.266 122.820 0.055 0.000 2.478 47 A HA 0.277 4.597 4.320 -0.000 0.000 0.327 47 A C 0.961 178.527 177.584 -0.030 0.000 1.431 47 A CA -0.669 51.356 52.037 -0.020 0.000 1.014 47 A CB 0.166 19.196 19.000 0.049 0.000 1.143 47 A HN 0.261 nan 8.150 nan 0.000 0.532 48 K N 1.872 122.229 120.400 -0.073 0.000 2.097 48 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 48 K C 1.076 177.669 176.600 -0.011 0.000 1.049 48 K CA 1.464 57.727 56.287 -0.041 0.000 0.933 48 K CB -0.050 32.414 32.500 -0.060 0.000 0.717 48 K HN 0.660 nan 8.250 nan 0.000 0.442 49 K N 0.673 121.061 120.400 -0.020 0.000 2.525 49 K HA 0.098 4.418 4.320 -0.000 0.000 0.192 49 K C 0.295 176.904 176.600 0.015 0.000 1.029 49 K CA -0.159 56.124 56.287 -0.007 0.000 1.029 49 K CB 0.260 32.746 32.500 -0.025 0.000 0.814 49 K HN 0.088 nan 8.250 nan 0.000 0.503 50 A N 0.708 123.542 122.820 0.024 0.000 2.302 50 A HA 0.126 4.446 4.320 -0.000 0.000 0.285 50 A C 0.131 177.757 177.584 0.071 0.000 1.105 50 A CA -0.573 51.491 52.037 0.045 0.000 0.816 50 A CB 0.514 19.540 19.000 0.043 0.000 1.067 50 A HN 0.079 nan 8.150 nan 0.000 0.489 51 D N 0.618 121.071 120.400 0.087 0.000 2.178 51 D HA 0.178 4.818 4.640 -0.000 0.000 0.202 51 D C 0.871 177.181 176.300 0.016 0.000 0.974 51 D CA 2.078 56.131 54.000 0.089 0.000 0.841 51 D CB 0.111 40.959 40.800 0.079 0.000 0.953 51 D HN 0.755 nan 8.370 nan 0.000 0.478 52 G N -1.133 107.681 108.800 0.023 0.000 2.742 52 G HA2 0.524 4.484 3.960 -0.000 0.000 0.296 52 G HA3 0.524 4.484 3.960 -0.000 0.000 0.296 52 G C -1.235 173.692 174.900 0.046 0.000 1.436 52 G CA -0.316 44.796 45.100 0.019 0.000 0.928 52 G HN 0.113 nan 8.290 nan 0.000 0.520 53 S N -0.871 114.864 115.700 0.058 0.000 2.588 53 S HA 0.947 5.417 4.470 -0.000 0.000 0.269 53 S C -0.780 173.870 174.600 0.084 0.000 1.157 53 S CA -0.224 58.022 58.200 0.078 0.000 0.824 53 S CB 1.785 65.041 63.200 0.093 0.000 1.126 53 S HN 2.459 nan 8.310 nan 0.000 0.464 54 A N 0.696 123.563 122.820 0.079 0.000 2.517 54 A HA 0.727 5.047 4.320 -0.000 0.000 0.297 54 A C -1.736 175.852 177.584 0.006 0.000 1.050 54 A CA -0.579 51.488 52.037 0.049 0.000 0.694 54 A CB 1.461 20.478 19.000 0.028 0.000 1.277 54 A HN 1.282 nan 8.150 nan 0.000 0.400 55 L N 2.933 124.124 121.223 -0.054 0.000 2.272 55 L HA 0.698 5.038 4.340 -0.000 0.000 0.289 55 L C -0.957 175.824 176.870 -0.149 0.000 1.032 55 L CA -0.250 54.482 54.840 -0.181 0.000 0.810 55 L CB 1.481 43.260 42.059 -0.465 0.000 1.205 55 L HN 0.450 nan 8.230 nan 0.000 0.422 56 V N 5.637 125.475 119.914 -0.127 0.000 2.384 56 V HA 0.446 4.566 4.120 -0.000 0.000 0.287 56 V C -0.247 175.782 176.094 -0.108 0.000 1.020 56 V CA -0.757 61.468 62.300 -0.124 0.000 0.850 56 V CB 1.516 33.281 31.823 -0.098 0.000 0.987 56 V HN 0.650 nan 8.190 nan 0.000 0.436 57 K N 5.081 125.417 120.400 -0.106 0.000 2.367 57 K HA 0.587 4.907 4.320 -0.000 0.000 0.263 57 K C -1.152 175.420 176.600 -0.047 0.000 1.000 57 K CA -0.650 55.595 56.287 -0.069 0.000 0.891 57 K CB 1.843 34.308 32.500 -0.058 0.000 1.117 57 K HN 0.412 nan 8.250 nan 0.000 0.443 58 L N 3.327 124.535 121.223 -0.024 0.000 2.318 58 L HA 0.408 4.748 4.340 -0.000 0.000 0.277 58 L C 0.562 177.449 176.870 0.027 0.000 1.008 58 L CA 0.681 55.532 54.840 0.017 0.000 0.846 58 L CB 0.749 42.832 42.059 0.040 0.000 1.220 58 L HN 0.893 nan 8.230 nan 0.000 0.423 59 G N 3.500 112.321 108.800 0.035 0.000 2.622 59 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.307 59 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.307 59 G C 0.714 175.625 174.900 0.017 0.000 1.226 59 G CA 0.796 45.914 45.100 0.030 0.000 0.997 59 G HN 1.147 nan 8.290 nan 0.000 0.551 60 T N -1.835 112.731 114.554 0.019 0.000 3.086 60 T HA 0.422 4.772 4.350 -0.000 0.000 0.250 60 T C 0.984 175.689 174.700 0.009 0.000 1.074 60 T CA 1.388 63.498 62.100 0.018 0.000 0.988 60 T CB 0.013 68.899 68.868 0.030 0.000 0.988 60 T HN 0.741 nan 8.240 nan 0.000 0.530 61 T N 3.299 117.849 114.554 -0.007 0.000 2.832 61 T HA 0.500 4.850 4.350 -0.000 0.000 0.296 61 T C -0.325 174.348 174.700 -0.045 0.000 0.968 61 T CA -0.146 61.931 62.100 -0.040 0.000 1.107 61 T CB 0.696 69.517 68.868 -0.079 0.000 0.916 61 T HN 0.285 nan 8.240 nan 0.000 0.517 62 M N 3.518 123.090 119.600 -0.047 0.000 2.321 62 M HA 0.518 4.998 4.480 -0.000 0.000 0.315 62 M C -1.307 174.964 176.300 -0.049 0.000 1.052 62 M CA -0.841 54.427 55.300 -0.054 0.000 0.936 62 M CB 2.092 34.662 32.600 -0.049 0.000 1.639 62 M HN 0.296 nan 8.290 nan 0.000 0.433 63 V N 4.463 124.344 119.914 -0.054 0.000 2.577 63 V HA 0.449 4.569 4.120 -0.000 0.000 0.303 63 V C -1.151 174.930 176.094 -0.023 0.000 1.042 63 V CA -0.804 61.482 62.300 -0.023 0.000 0.872 63 V CB 2.223 34.029 31.823 -0.027 0.000 0.998 63 V HN 0.696 nan 8.190 nan 0.000 0.423 64 L N 4.985 126.225 121.223 0.028 0.000 2.276 64 L HA 0.900 5.240 4.340 -0.000 0.000 0.286 64 L C 0.237 177.171 176.870 0.108 0.000 1.024 64 L CA -0.026 54.836 54.840 0.038 0.000 0.826 64 L CB 0.953 43.031 42.059 0.031 0.000 1.211 64 L HN 0.783 nan 8.230 nan 0.000 0.422 65 A N 3.507 126.377 122.820 0.084 0.000 2.312 65 A HA 0.909 5.229 4.320 -0.000 0.000 0.326 65 A C 0.028 177.672 177.584 0.101 0.000 1.172 65 A CA 0.089 52.190 52.037 0.107 0.000 0.821 65 A CB 1.015 20.063 19.000 0.081 0.000 1.166 65 A HN 0.913 nan 8.150 nan 0.000 0.493 66 G N 0.330 109.198 108.800 0.114 0.000 2.719 66 G HA2 0.607 4.567 3.960 -0.000 0.000 0.298 66 G HA3 0.607 4.567 3.960 -0.000 0.000 0.298 66 G C -0.523 174.441 174.900 0.107 0.000 1.411 66 G CA 0.102 45.258 45.100 0.094 0.000 0.991 66 G HN 1.163 nan 8.290 nan 0.000 0.509 67 T N -1.316 113.293 114.554 0.090 0.000 2.918 67 T HA 0.807 5.157 4.350 -0.000 0.000 0.286 67 T C -0.598 174.172 174.700 0.116 0.000 1.026 67 T CA -0.886 61.277 62.100 0.106 0.000 1.031 67 T CB 2.477 71.381 68.868 0.059 0.000 1.046 67 T HN 0.424 nan 8.240 nan 0.000 0.479 68 K N 1.167 121.673 120.400 0.177 0.000 2.535 68 K HA 0.644 4.964 4.320 -0.000 0.000 0.250 68 K C -1.846 174.926 176.600 0.286 0.000 0.948 68 K CA -0.612 55.791 56.287 0.194 0.000 0.796 68 K CB 1.428 34.019 32.500 0.152 0.000 1.216 68 K HN 0.499 nan 8.250 nan 0.000 0.432 69 L N 2.797 124.158 121.223 0.230 0.000 2.307 69 L HA 0.534 4.874 4.340 -0.000 0.000 0.284 69 L C -0.498 176.652 176.870 0.466 0.000 1.023 69 L CA 0.029 55.030 54.840 0.269 0.000 0.810 69 L CB 1.589 43.613 42.059 -0.059 0.000 1.231 69 L HN 0.630 nan 8.230 nan 0.000 0.423 70 E N 2.889 123.424 120.200 0.557 0.000 2.367 70 E HA 0.505 4.855 4.350 -0.000 0.000 0.273 70 E C -1.159 175.619 176.600 0.296 0.000 0.903 70 E CA -0.764 55.902 56.400 0.444 0.000 0.764 70 E CB 2.672 32.617 29.700 0.408 0.000 1.252 70 E HN 0.369 nan 8.360 nan 0.000 0.446 71 I N 2.321 122.921 120.570 0.049 0.000 2.371 71 I HA 0.210 4.380 4.170 -0.000 0.000 0.290 71 I C -0.320 175.747 176.117 -0.083 0.000 1.028 71 I CA 0.116 61.302 61.300 -0.191 0.000 1.345 71 I CB 0.570 38.365 38.000 -0.342 0.000 1.407 71 I HN 0.277 nan 8.210 nan 0.000 0.501 72 D N 4.776 125.109 120.400 -0.112 0.000 2.547 72 D HA 0.329 4.969 4.640 -0.000 0.000 0.231 72 D C -0.123 176.106 176.300 -0.118 0.000 1.099 72 D CA -0.511 53.438 54.000 -0.085 0.000 0.901 72 D CB 1.862 42.603 40.800 -0.097 0.000 1.478 72 D HN 0.404 nan 8.370 nan 0.000 0.471 73 K N 1.584 121.936 120.400 -0.080 0.000 2.401 73 K HA 0.349 4.669 4.320 -0.000 0.000 0.278 73 K C -2.291 174.241 176.600 -0.113 0.000 1.018 73 K CA -1.030 55.213 56.287 -0.073 0.000 0.981 73 K CB -0.677 31.808 32.500 -0.024 0.000 0.933 73 K HN 0.267 nan 8.250 nan 0.000 0.477 74 P HA 0.092 nan 4.420 nan 0.000 0.272 74 P C -0.821 176.450 177.300 -0.048 0.000 1.223 74 P CA -0.349 62.660 63.100 -0.152 0.000 0.784 74 P CB 0.168 31.814 31.700 -0.091 0.000 0.923 75 Y N -0.118 120.165 120.300 -0.027 0.000 2.620 75 Y HA 0.099 4.649 4.550 -0.000 0.000 0.330 75 Y C 2.381 178.270 175.900 -0.018 0.000 1.186 75 Y CA 0.423 58.510 58.100 -0.022 0.000 1.467 75 Y CB -1.162 37.283 38.460 -0.025 0.000 1.262 75 Y HN 0.566 nan 8.280 nan 0.000 0.550 76 E N 1.982 122.275 120.200 0.154 0.000 2.114 76 E HA -0.298 4.052 4.350 -0.000 0.000 0.199 76 E C 1.785 178.424 176.600 0.066 0.000 1.008 76 E CA 1.885 58.331 56.400 0.076 0.000 0.810 76 E CB -1.430 28.299 29.700 0.048 0.000 0.739 76 E HN 0.850 nan 8.360 nan 0.000 0.456 77 D N -0.077 120.369 120.400 0.076 0.000 2.389 77 D HA 0.081 4.721 4.640 -0.000 0.000 0.221 77 D C 1.343 177.683 176.300 0.066 0.000 0.974 77 D CA 1.771 55.803 54.000 0.053 0.000 0.923 77 D CB -0.617 40.196 40.800 0.022 0.000 0.892 77 D HN 0.906 nan 8.370 nan 0.000 0.518 78 T N -4.255 110.348 114.554 0.083 0.000 3.560 78 T HA 0.425 4.775 4.350 -0.000 0.000 0.256 78 T C -2.792 171.926 174.700 0.031 0.000 0.734 78 T CA -0.604 61.530 62.100 0.056 0.000 1.407 78 T CB 1.460 70.371 68.868 0.071 0.000 0.933 78 T HN -0.033 nan 8.240 nan 0.000 0.561 79 P HA 0.128 nan 4.420 nan 0.000 0.225 79 P C 0.498 177.790 177.300 -0.012 0.000 1.156 79 P CA 0.575 63.678 63.100 0.004 0.000 0.787 79 P CB 0.158 31.861 31.700 0.005 0.000 0.802 80 N N -0.004 118.690 118.700 -0.010 0.000 2.535 80 N HA 0.172 4.912 4.740 -0.000 0.000 0.294 80 N C -0.317 175.183 175.510 -0.017 0.000 1.408 80 N CA 0.085 53.126 53.050 -0.015 0.000 0.927 80 N CB 0.694 39.176 38.487 -0.009 0.000 1.276 80 N HN 0.283 nan 8.380 nan 0.000 0.505 81 Q N -0.623 119.161 119.800 -0.027 0.000 2.345 81 Q HA 0.487 4.827 4.340 -0.000 0.000 0.275 81 Q C 0.065 176.029 176.000 -0.059 0.000 1.063 81 Q CA -0.821 54.963 55.803 -0.032 0.000 0.819 81 Q CB 2.538 31.262 28.738 -0.023 0.000 1.356 81 Q HN 0.267 nan 8.270 nan 0.000 0.418 82 G N 1.464 110.237 108.800 -0.045 0.000 2.588 82 G HA2 0.239 4.199 3.960 -0.000 0.000 0.278 82 G HA3 0.239 4.199 3.960 -0.000 0.000 0.278 82 G C -0.336 174.498 174.900 -0.110 0.000 1.307 82 G CA -0.311 44.754 45.100 -0.058 0.000 1.016 82 G HN 0.538 nan 8.290 nan 0.000 0.503 83 N N -0.842 117.767 118.700 -0.152 0.000 2.314 83 N HA 0.439 5.179 4.740 -0.000 0.000 0.304 83 N C -1.417 173.987 175.510 -0.177 0.000 1.073 83 N CA -0.527 52.398 53.050 -0.209 0.000 0.822 83 N CB 2.446 40.706 38.487 -0.379 0.000 1.280 83 N HN 0.313 nan 8.380 nan 0.000 0.489 84 L N 2.213 123.352 121.223 -0.141 0.000 2.325 84 L HA 0.624 4.964 4.340 -0.000 0.000 0.281 84 L C -1.286 175.501 176.870 -0.137 0.000 1.004 84 L CA -0.401 54.364 54.840 -0.125 0.000 0.823 84 L CB 0.814 42.834 42.059 -0.065 0.000 1.236 84 L HN 0.482 nan 8.230 nan 0.000 0.415 85 I N 6.004 126.463 120.570 -0.185 0.000 2.410 85 I HA 0.435 4.605 4.170 -0.000 0.000 0.286 85 I C -0.776 175.354 176.117 0.023 0.000 1.009 85 I CA -0.754 60.468 61.300 -0.130 0.000 1.111 85 I CB 1.881 39.670 38.000 -0.351 0.000 1.262 85 I HN 0.243 nan 8.210 nan 0.000 0.443 86 V N 5.300 125.242 119.914 0.047 0.000 2.472 86 V HA 0.470 4.590 4.120 -0.000 0.000 0.290 86 V C -0.373 175.778 176.094 0.095 0.000 1.037 86 V CA -0.589 61.757 62.300 0.076 0.000 0.908 86 V CB 1.815 33.665 31.823 0.045 0.000 0.985 86 V HN 0.772 nan 8.190 nan 0.000 0.454 87 N N 2.602 121.367 118.700 0.107 0.000 2.336 87 N HA 0.637 5.377 4.740 -0.000 0.000 0.290 87 N C -1.632 173.891 175.510 0.022 0.000 1.058 87 N CA -0.331 52.768 53.050 0.082 0.000 0.865 87 N CB 2.166 40.733 38.487 0.134 0.000 1.581 87 N HN 0.388 nan 8.380 nan 0.000 0.480 88 V N 2.314 122.208 119.914 -0.032 0.000 2.604 88 V HA 0.505 4.625 4.120 -0.000 0.000 0.305 88 V C -0.620 175.362 176.094 -0.187 0.000 1.043 88 V CA -0.621 61.623 62.300 -0.093 0.000 0.888 88 V CB 1.742 33.538 31.823 -0.045 0.000 0.995 88 V HN 0.640 nan 8.190 nan 0.000 0.429 89 E N 4.604 124.590 120.200 -0.357 0.000 2.224 89 E HA 0.535 4.885 4.350 -0.000 0.000 0.265 89 E C -1.439 175.026 176.600 -0.226 0.000 0.878 89 E CA -0.653 55.512 56.400 -0.391 0.000 0.759 89 E CB 2.630 31.856 29.700 -0.790 0.000 1.164 89 E HN 0.492 nan 8.360 nan 0.000 0.414 90 L N 4.052 125.225 121.223 -0.084 0.000 2.289 90 L HA 0.358 4.698 4.340 -0.000 0.000 0.285 90 L C 0.951 177.839 176.870 0.029 0.000 1.049 90 L CA -0.252 54.600 54.840 0.020 0.000 0.804 90 L CB 0.758 42.871 42.059 0.091 0.000 1.195 90 L HN 0.524 nan 8.230 nan 0.000 0.428 91 L N 0.766 122.032 121.223 0.072 0.000 2.547 91 L HA 0.264 4.604 4.340 -0.000 0.000 0.218 91 L C -0.915 175.998 176.870 0.071 0.000 1.048 91 L CA -0.410 54.476 54.840 0.077 0.000 0.859 91 L CB -1.235 40.892 42.059 0.113 0.000 1.128 91 L HN 0.543 nan 8.230 nan 0.000 0.483 105 E N -1.548 118.655 120.200 0.005 0.000 1.603 105 E HA -0.041 4.309 4.350 -0.000 0.000 0.238 105 E C 0.411 177.017 176.600 0.010 0.000 1.062 105 E CA 0.306 56.709 56.400 0.006 0.000 1.490 105 E CB -0.932 28.771 29.700 0.004 0.000 4.197 105 E HN 0.192 nan 8.360 nan 0.000 0.849 106 N N 1.456 120.166 118.700 0.017 0.000 2.188 106 N HA -0.088 4.652 4.740 -0.000 0.000 0.184 106 N C 1.759 177.286 175.510 0.028 0.000 1.018 106 N CA 1.434 54.503 53.050 0.031 0.000 0.858 106 N CB -0.098 38.422 38.487 0.055 0.000 0.989 106 N HN 0.287 nan 8.380 nan 0.000 0.426 107 A N 1.666 124.498 122.820 0.019 0.000 1.902 107 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 107 A C 2.319 179.903 177.584 0.000 0.000 1.181 107 A CA 0.908 52.947 52.037 0.003 0.000 0.623 107 A CB -0.611 18.381 19.000 -0.015 0.000 0.818 107 A HN 0.151 nan 8.150 nan 0.000 0.443 108 I N -0.743 119.830 120.570 0.004 0.000 2.202 108 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 108 I C 2.579 178.700 176.117 0.006 0.000 1.091 108 I CA 1.689 62.993 61.300 0.006 0.000 1.368 108 I CB -0.334 37.670 38.000 0.007 0.000 1.058 108 I HN 0.523 nan 8.210 nan 0.000 0.410 109 E N 1.379 121.583 120.200 0.006 0.000 2.033 109 E HA -0.267 4.083 4.350 -0.000 0.000 0.199 109 E C 2.370 178.971 176.600 0.002 0.000 1.011 109 E CA 1.716 58.117 56.400 0.003 0.000 0.815 109 E CB -0.154 29.548 29.700 0.004 0.000 0.755 109 E HN 0.411 nan 8.360 nan 0.000 0.451 110 L N 0.449 121.675 121.223 0.005 0.000 1.990 110 L HA -0.268 4.072 4.340 -0.000 0.000 0.213 110 L C 2.773 179.645 176.870 0.003 0.000 1.072 110 L CA 1.504 56.345 54.840 0.002 0.000 0.755 110 L CB -0.616 41.443 42.059 -0.000 0.000 0.889 110 L HN 0.252 nan 8.230 nan 0.000 0.432 111 A N -0.021 122.802 122.820 0.006 0.000 1.908 111 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 111 A C 2.378 179.970 177.584 0.014 0.000 1.181 111 A CA 1.863 53.907 52.037 0.013 0.000 0.627 111 A CB -0.530 18.480 19.000 0.018 0.000 0.818 111 A HN 0.379 nan 8.150 nan 0.000 0.445 112 R N -0.920 119.585 120.500 0.009 0.000 2.090 112 R HA -0.022 4.318 4.340 -0.000 0.000 0.228 112 R C 2.055 178.356 176.300 0.002 0.000 1.110 112 R CA 1.264 57.368 56.100 0.006 0.000 0.973 112 R CB -0.544 29.758 30.300 0.002 0.000 0.869 112 R HN 0.398 nan 8.270 nan 0.000 0.440 113 V N 0.720 120.632 119.914 -0.002 0.000 2.270 113 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 113 V C 2.410 178.504 176.094 -0.001 0.000 1.043 113 V CA 1.576 63.870 62.300 -0.009 0.000 1.014 113 V CB -0.328 31.485 31.823 -0.016 0.000 0.645 113 V HN 0.094 nan 8.190 nan 0.000 0.447 114 V N 0.503 120.421 119.914 0.007 0.000 2.252 114 V HA -0.340 3.780 4.120 -0.000 0.000 0.249 114 V C 2.454 178.560 176.094 0.019 0.000 1.056 114 V CA 2.491 64.801 62.300 0.016 0.000 1.022 114 V CB -0.739 31.096 31.823 0.020 0.000 0.641 114 V HN 0.704 nan 8.190 nan 0.000 0.445 115 D N -0.051 120.359 120.400 0.016 0.000 2.103 115 D HA -0.257 4.383 4.640 -0.000 0.000 0.190 115 D C 2.380 178.688 176.300 0.013 0.000 0.997 115 D CA 1.973 55.982 54.000 0.015 0.000 0.833 115 D CB -0.128 40.680 40.800 0.013 0.000 0.961 115 D HN 0.317 nan 8.370 nan 0.000 0.447 116 R N -0.073 120.432 120.500 0.009 0.000 2.103 116 R HA -0.146 4.194 4.340 -0.000 0.000 0.242 116 R C 2.635 178.943 176.300 0.014 0.000 1.142 116 R CA 1.876 57.980 56.100 0.007 0.000 0.960 116 R CB -0.242 30.057 30.300 -0.002 0.000 0.858 116 R HN 0.297 nan 8.270 nan 0.000 0.439 117 S N 0.029 115.739 115.700 0.015 0.000 2.428 117 S HA -0.046 4.424 4.470 -0.000 0.000 0.230 117 S C 1.979 176.610 174.600 0.052 0.000 1.014 117 S CA 0.653 58.870 58.200 0.027 0.000 0.957 117 S CB -0.206 63.007 63.200 0.021 0.000 0.784 117 S HN 0.240 nan 8.310 nan 0.000 0.499 118 L N 0.486 121.736 121.223 0.045 0.000 2.131 118 L HA 0.153 4.493 4.340 -0.000 0.000 0.206 118 L C 3.139 180.030 176.870 0.035 0.000 1.087 118 L CA 1.114 55.983 54.840 0.049 0.000 0.767 118 L CB -0.358 41.720 42.059 0.033 0.000 0.917 118 L HN 0.294 nan 8.230 nan 0.000 0.441 119 R N 0.170 120.684 120.500 0.023 0.000 2.055 119 R HA -0.125 4.215 4.340 -0.000 0.000 0.226 119 R C 1.839 178.154 176.300 0.025 0.000 1.135 119 R CA 1.537 57.645 56.100 0.014 0.000 0.959 119 R CB -0.004 30.302 30.300 0.009 0.000 0.854 119 R HN 0.265 nan 8.270 nan 0.000 0.431 120 D N 0.091 120.510 120.400 0.031 0.000 2.178 120 D HA -0.118 4.522 4.640 -0.000 0.000 0.202 120 D C 1.853 178.190 176.300 0.062 0.000 0.974 120 D CA 1.645 55.667 54.000 0.036 0.000 0.841 120 D CB -0.131 40.685 40.800 0.026 0.000 0.953 120 D HN 0.310 nan 8.370 nan 0.000 0.478 121 S N 0.136 115.890 115.700 0.090 0.000 2.481 121 S HA -0.080 4.390 4.470 -0.000 0.000 0.231 121 S C 1.043 175.759 174.600 0.192 0.000 0.996 121 S CA 0.285 58.587 58.200 0.170 0.000 0.942 121 S CB -0.104 63.237 63.200 0.235 0.000 0.768 121 S HN 0.139 nan 8.310 nan 0.000 0.520 122 K N 0.011 120.459 120.400 0.081 0.000 3.069 122 K HA -0.236 4.084 4.320 -0.000 0.000 0.267 122 K C 1.155 177.677 176.600 -0.129 0.000 1.082 122 K CA 0.430 56.713 56.287 -0.007 0.000 0.782 122 K CB -1.909 30.587 32.500 -0.007 0.000 1.230 122 K HN 0.607 nan 8.250 nan 0.000 0.488 123 A N 0.344 123.134 122.820 -0.049 0.000 1.883 123 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 123 A C 0.951 178.406 177.584 -0.215 0.000 1.186 123 A CA 1.146 53.083 52.037 -0.168 0.000 0.624 123 A CB 0.037 19.103 19.000 0.110 0.000 0.822 123 A HN 0.310 nan 8.150 nan 0.000 0.444 124 L N 0.415 121.563 121.223 -0.126 0.000 2.282 124 L HA 0.482 4.822 4.340 -0.000 0.000 0.288 124 L C -1.002 175.799 176.870 -0.116 0.000 1.033 124 L CA -0.676 54.081 54.840 -0.139 0.000 0.807 124 L CB 1.271 43.267 42.059 -0.105 0.000 1.209 124 L HN 0.164 nan 8.230 nan 0.000 0.423 125 D N 4.290 124.615 120.400 -0.125 0.000 2.411 125 D HA 0.173 4.813 4.640 -0.000 0.000 0.225 125 D C 1.007 177.269 176.300 -0.063 0.000 1.156 125 D CA 0.008 53.953 54.000 -0.090 0.000 0.874 125 D CB 0.681 41.425 40.800 -0.095 0.000 1.034 125 D HN 0.637 nan 8.370 nan 0.000 0.502 126 L N 2.496 123.691 121.223 -0.047 0.000 2.201 126 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 126 L C 2.336 179.194 176.870 -0.021 0.000 1.105 126 L CA 1.292 56.111 54.840 -0.034 0.000 0.775 126 L CB -0.511 41.528 42.059 -0.033 0.000 0.913 126 L HN 0.489 nan 8.230 nan 0.000 0.440 127 T N -3.585 110.957 114.554 -0.021 0.000 3.035 127 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 127 T C 1.591 176.287 174.700 -0.006 0.000 1.109 127 T CA 0.641 62.733 62.100 -0.013 0.000 1.119 127 T CB -0.133 68.727 68.868 -0.013 0.000 0.900 127 T HN 0.252 nan 8.240 nan 0.000 0.503 128 K N 0.448 120.842 120.400 -0.009 0.000 2.458 128 K HA 0.344 4.664 4.320 -0.000 0.000 0.194 128 K C 1.022 177.646 176.600 0.041 0.000 1.024 128 K CA 0.003 56.291 56.287 0.002 0.000 1.108 128 K CB 0.040 32.527 32.500 -0.022 0.000 0.846 128 K HN 0.389 nan 8.250 nan 0.000 0.518 129 L N 0.987 122.245 121.223 0.058 0.000 2.667 129 L HA 0.127 4.467 4.340 -0.000 0.000 0.232 129 L C 0.014 176.970 176.870 0.142 0.000 1.138 129 L CA -0.241 54.696 54.840 0.162 0.000 0.921 129 L CB 0.672 42.812 42.059 0.134 0.000 1.180 129 L HN -0.144 nan 8.230 nan 0.000 0.487 130 V N 0.769 120.714 119.914 0.052 0.000 2.555 130 V HA 0.076 4.196 4.120 -0.000 0.000 0.286 130 V C 1.064 177.150 176.094 -0.015 0.000 1.044 130 V CA 0.320 62.616 62.300 -0.006 0.000 1.026 130 V CB 1.725 33.539 31.823 -0.015 0.000 0.981 130 V HN 0.167 nan 8.190 nan 0.000 0.480 131 I N 2.765 123.282 120.570 -0.089 0.000 3.649 131 I HA 0.258 4.428 4.170 -0.000 0.000 0.234 131 I C 1.336 177.407 176.117 -0.075 0.000 1.053 131 I CA 0.745 61.982 61.300 -0.104 0.000 1.538 131 I CB -0.097 37.759 38.000 -0.241 0.000 1.445 131 I HN 0.671 nan 8.210 nan 0.000 0.464 132 E N 2.935 123.078 120.200 -0.094 0.000 2.109 132 E HA 0.417 4.767 4.350 -0.000 0.000 0.278 132 E C -2.580 173.985 176.600 -0.059 0.000 0.954 132 E CA -2.306 54.054 56.400 -0.065 0.000 0.779 132 E CB -0.235 29.425 29.700 -0.067 0.000 1.093 132 E HN 0.069 nan 8.360 nan 0.000 0.401 133 P HA 0.190 nan 4.420 nan 0.000 0.264 133 P C 1.279 178.560 177.300 -0.033 0.000 1.193 133 P CA 1.732 64.811 63.100 -0.034 0.000 0.763 133 P CB 1.195 32.882 31.700 -0.023 0.000 0.810 134 G N 1.498 110.278 108.800 -0.033 0.000 2.412 134 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.252 134 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.252 134 G C 1.302 176.182 174.900 -0.035 0.000 1.038 134 G CA 1.103 46.186 45.100 -0.027 0.000 0.628 134 G HN 0.790 nan 8.290 nan 0.000 0.531 135 K N -0.365 120.008 120.400 -0.045 0.000 2.063 135 K HA 0.679 4.999 4.320 -0.000 0.000 0.204 135 K C 1.442 177.996 176.600 -0.077 0.000 1.039 135 K CA 2.154 58.410 56.287 -0.053 0.000 0.957 135 K CB -0.334 32.136 32.500 -0.051 0.000 0.764 135 K HN 2.077 nan 8.250 nan 0.000 0.447 136 S N -0.590 115.048 115.700 -0.103 0.000 2.572 136 S HA 0.600 5.070 4.470 -0.000 0.000 0.274 136 S C -0.539 173.944 174.600 -0.194 0.000 1.150 136 S CA -0.157 57.951 58.200 -0.153 0.000 0.944 136 S CB 0.927 64.020 63.200 -0.179 0.000 1.071 136 S HN 1.106 nan 8.310 nan 0.000 0.479 137 V N -1.011 118.774 119.914 -0.215 0.000 3.102 137 V HA 0.796 4.916 4.120 -0.000 0.000 0.312 137 V C -1.247 174.711 176.094 -0.226 0.000 1.135 137 V CA -1.505 60.674 62.300 -0.201 0.000 1.022 137 V CB 0.905 32.653 31.823 -0.125 0.000 1.056 137 V HN 0.985 nan 8.190 nan 0.000 0.436 138 W N 0.470 121.726 121.300 -0.073 0.000 2.287 138 W HA 0.615 5.275 4.660 -0.000 0.000 0.313 138 W C 0.336 176.786 176.519 -0.116 0.000 1.267 138 W CA 0.011 57.319 57.345 -0.063 0.000 1.201 138 W CB 1.487 30.919 29.460 -0.046 0.000 1.196 138 W HN 0.616 nan 8.180 nan 0.000 0.536 139 T N 3.285 117.941 114.554 0.170 0.000 2.767 139 T HA 0.337 4.687 4.350 -0.000 0.000 0.284 139 T C -0.492 174.195 174.700 -0.023 0.000 0.973 139 T CA -0.612 61.446 62.100 -0.070 0.000 0.996 139 T CB 0.845 69.578 68.868 -0.225 0.000 0.927 139 T HN 0.058 nan 8.240 nan 0.000 0.456 140 V N 4.394 124.236 119.914 -0.121 0.000 2.304 140 V HA 0.278 4.398 4.120 -0.000 0.000 0.269 140 V C -0.653 175.388 176.094 -0.089 0.000 1.036 140 V CA -1.080 61.194 62.300 -0.045 0.000 0.840 140 V CB 0.102 31.897 31.823 -0.048 0.000 1.036 140 V HN 0.846 nan 8.190 nan 0.000 0.466 141 W N 5.583 126.915 121.300 0.052 0.000 2.358 141 W HA 0.541 5.201 4.660 -0.000 0.000 0.307 141 W C -0.185 176.365 176.519 0.052 0.000 1.203 141 W CA -0.481 56.899 57.345 0.057 0.000 1.279 141 W CB 0.959 30.459 29.460 0.067 0.000 1.264 141 W HN 0.383 nan 8.180 nan 0.000 0.474 142 L N 5.621 126.995 121.223 0.252 0.000 2.276 142 L HA 0.428 4.768 4.340 -0.000 0.000 0.286 142 L C -0.746 176.243 176.870 0.199 0.000 1.024 142 L CA -0.306 54.641 54.840 0.179 0.000 0.826 142 L CB 0.376 42.497 42.059 0.103 0.000 1.211 142 L HN 0.297 nan 8.230 nan 0.000 0.422 143 D N 5.045 125.573 120.400 0.213 0.000 2.344 143 D HA 0.362 5.002 4.640 -0.000 0.000 0.239 143 D C -0.917 175.548 176.300 0.274 0.000 1.064 143 D CA -0.152 53.998 54.000 0.250 0.000 0.829 143 D CB 2.548 43.538 40.800 0.315 0.000 1.129 143 D HN 0.251 nan 8.370 nan 0.000 0.506 144 V N 3.514 123.546 119.914 0.198 0.000 2.378 144 V HA 0.229 4.348 4.120 -0.000 0.000 0.288 144 V C -0.947 175.214 176.094 0.111 0.000 1.016 144 V CA -0.712 61.685 62.300 0.162 0.000 0.840 144 V CB 0.906 32.771 31.823 0.070 0.000 0.994 144 V HN 0.399 nan 8.190 nan 0.000 0.431 145 Y N 3.237 123.552 120.300 0.024 0.000 2.356 145 Y HA 0.460 5.010 4.550 0.000 0.000 0.334 145 Y C 0.225 176.127 175.900 0.004 0.000 0.958 145 Y CA -0.782 57.332 58.100 0.022 0.000 1.196 145 Y CB 1.954 40.431 38.460 0.029 0.000 1.137 145 Y HN 0.402 nan 8.280 nan 0.000 0.485 146 V N 6.522 126.468 119.914 0.054 0.000 2.387 146 V HA 0.018 4.138 4.120 -0.000 0.000 0.260 146 V C 0.987 177.125 176.094 0.073 0.000 1.054 146 V CA 0.348 62.663 62.300 0.024 0.000 0.967 146 V CB 0.164 31.969 31.823 -0.030 0.000 1.036 146 V HN 0.857 nan 8.190 nan 0.000 0.481 147 L N 2.308 123.570 121.223 0.066 0.000 2.249 147 L HA 0.300 4.640 4.340 -0.000 0.000 0.207 147 L C 0.495 177.403 176.870 0.063 0.000 1.090 147 L CA 0.794 55.678 54.840 0.074 0.000 0.802 147 L CB 0.207 42.296 42.059 0.049 0.000 0.947 147 L HN 0.556 nan 8.230 nan 0.000 0.453 148 D N -1.218 119.207 120.400 0.042 0.000 2.686 148 D HA 0.166 4.806 4.640 -0.000 0.000 0.249 148 D C -1.439 174.900 176.300 0.064 0.000 1.260 148 D CA -0.484 53.551 54.000 0.059 0.000 0.910 148 D CB 1.156 41.975 40.800 0.031 0.000 1.323 148 D HN -0.090 nan 8.370 nan 0.000 0.561 149 Y N 2.234 122.543 120.300 0.014 0.000 2.600 149 Y HA 0.434 4.984 4.550 -0.000 0.000 0.351 149 Y C 1.259 177.167 175.900 0.013 0.000 1.042 149 Y CA -0.062 58.046 58.100 0.013 0.000 1.333 149 Y CB 0.940 39.406 38.460 0.011 0.000 1.172 149 Y HN 0.552 nan 8.280 nan 0.000 0.517 150 G N 3.103 111.959 108.800 0.092 0.000 3.690 150 G HA2 0.436 4.396 3.960 -0.000 0.000 0.283 150 G HA3 0.436 4.396 3.960 -0.000 0.000 0.283 150 G C 0.279 175.237 174.900 0.097 0.000 1.057 150 G CA 0.057 45.221 45.100 0.106 0.000 0.821 150 G HN 1.076 nan 8.290 nan 0.000 0.526 151 G N 0.521 109.406 108.800 0.140 0.000 2.705 151 G HA2 0.131 4.091 3.960 -0.000 0.000 0.686 151 G HA3 0.131 4.091 3.960 -0.000 0.000 0.686 151 G C 0.078 174.970 174.900 -0.014 0.000 1.285 151 G CA 0.060 45.232 45.100 0.119 0.000 0.800 151 G HN 1.361 nan 8.290 nan 0.000 0.611 152 N N -0.963 117.740 118.700 0.005 0.000 2.714 152 N HA -0.181 4.559 4.740 -0.000 0.000 0.253 152 N C 1.406 176.876 175.510 -0.067 0.000 1.024 152 N CA 1.712 54.754 53.050 -0.013 0.000 0.726 152 N CB -0.962 37.527 38.487 0.004 0.000 0.908 152 N HN 1.400 nan 8.380 nan 0.000 0.542 153 V N -0.002 119.808 119.914 -0.173 0.000 2.427 153 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 153 V C 2.343 178.373 176.094 -0.106 0.000 1.051 153 V CA 1.700 63.853 62.300 -0.244 0.000 1.048 153 V CB -0.479 31.050 31.823 -0.490 0.000 0.666 153 V HN 0.559 nan 8.190 nan 0.000 0.456 154 L N 0.846 122.037 121.223 -0.053 0.000 1.990 154 L HA -0.243 4.097 4.340 -0.000 0.000 0.213 154 L C 2.093 178.970 176.870 0.012 0.000 1.072 154 L CA 2.347 57.179 54.840 -0.013 0.000 0.755 154 L CB -1.063 40.998 42.059 0.002 0.000 0.889 154 L HN 0.335 nan 8.230 nan 0.000 0.432 155 D N -0.239 120.188 120.400 0.044 0.000 2.149 155 D HA -0.162 4.478 4.640 -0.000 0.000 0.198 155 D C 2.173 178.501 176.300 0.046 0.000 0.990 155 D CA 1.536 55.588 54.000 0.087 0.000 0.839 155 D CB -0.321 40.602 40.800 0.205 0.000 0.948 155 D HN 0.539 nan 8.370 nan 0.000 0.460 156 A N 0.071 122.902 122.820 0.019 0.000 1.929 156 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 156 A C 2.440 180.012 177.584 -0.020 0.000 1.176 156 A CA 1.004 53.033 52.037 -0.014 0.000 0.628 156 A CB -0.833 18.144 19.000 -0.038 0.000 0.816 156 A HN 0.347 nan 8.150 nan 0.000 0.444 157 C N -0.902 118.387 119.300 -0.019 0.000 2.429 157 C HA -0.085 4.375 4.460 -0.000 0.000 0.277 157 C C 3.035 178.031 174.990 0.011 0.000 1.262 157 C CA 1.581 60.595 59.018 -0.007 0.000 1.733 157 C CB -1.469 26.264 27.740 -0.012 0.000 2.010 157 C HN 0.648 nan 8.230 nan 0.000 0.483 158 T N 1.602 116.166 114.554 0.016 0.000 2.708 158 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 158 T C 1.722 176.437 174.700 0.026 0.000 1.037 158 T CA 1.301 63.419 62.100 0.029 0.000 1.146 158 T CB -0.343 68.547 68.868 0.037 0.000 0.865 158 T HN 0.450 nan 8.240 nan 0.000 0.435 159 L N 0.831 122.056 121.223 0.004 0.000 2.042 159 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 159 L C 3.042 179.906 176.870 -0.011 0.000 1.076 159 L CA 1.346 56.175 54.840 -0.018 0.000 0.749 159 L CB -0.684 41.339 42.059 -0.059 0.000 0.893 159 L HN 0.246 nan 8.230 nan 0.000 0.432 160 A N -0.822 121.993 122.820 -0.009 0.000 1.902 160 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 160 A C 2.509 180.114 177.584 0.035 0.000 1.181 160 A CA 2.081 54.120 52.037 0.003 0.000 0.623 160 A CB -0.595 18.406 19.000 0.003 0.000 0.818 160 A HN 0.377 nan 8.150 nan 0.000 0.443 161 S N -0.448 115.277 115.700 0.043 0.000 2.355 161 S HA -0.123 4.347 4.470 -0.000 0.000 0.222 161 S C 1.936 176.582 174.600 0.077 0.000 1.031 161 S CA 1.408 59.643 58.200 0.058 0.000 0.993 161 S CB -0.530 62.702 63.200 0.053 0.000 0.859 161 S HN 0.335 nan 8.310 nan 0.000 0.453 162 V N 2.177 122.145 119.914 0.091 0.000 2.255 162 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 162 V C 2.677 178.897 176.094 0.210 0.000 1.051 162 V CA 1.854 64.249 62.300 0.160 0.000 1.018 162 V CB -1.241 30.670 31.823 0.146 0.000 0.641 162 V HN 0.549 nan 8.190 nan 0.000 0.445 163 A N -0.209 122.682 122.820 0.118 0.000 1.933 163 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 163 A C 2.409 180.065 177.584 0.121 0.000 1.175 163 A CA 2.139 54.239 52.037 0.106 0.000 0.628 163 A CB -0.765 18.253 19.000 0.030 0.000 0.814 163 A HN 0.592 nan 8.150 nan 0.000 0.444 164 A N -0.228 122.646 122.820 0.089 0.000 1.902 164 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 164 A C 2.163 179.782 177.584 0.058 0.000 1.181 164 A CA 1.475 53.555 52.037 0.072 0.000 0.623 164 A CB -0.606 18.434 19.000 0.067 0.000 0.818 164 A HN 0.472 nan 8.150 nan 0.000 0.443 165 L N -2.352 118.904 121.223 0.055 0.000 2.046 165 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 165 L C 2.515 179.338 176.870 -0.078 0.000 1.077 165 L CA 1.499 56.321 54.840 -0.029 0.000 0.747 165 L CB -0.614 41.411 42.059 -0.058 0.000 0.896 165 L HN 0.464 nan 8.230 nan 0.000 0.432 166 Y N -0.607 119.680 120.300 -0.022 0.000 2.421 166 Y HA -0.174 4.376 4.550 -0.000 0.000 0.292 166 Y C 2.471 178.352 175.900 -0.031 0.000 1.136 166 Y CA 1.275 59.360 58.100 -0.026 0.000 1.255 166 Y CB -0.202 38.253 38.460 -0.008 0.000 0.991 166 Y HN 0.275 nan 8.280 nan 0.000 0.552 167 N N -0.400 118.363 118.700 0.105 0.000 2.422 167 N HA -0.049 4.691 4.740 -0.000 0.000 0.181 167 N C -0.273 175.230 175.510 -0.011 0.000 1.080 167 N CA 0.235 53.317 53.050 0.053 0.000 0.893 167 N CB 0.209 38.732 38.487 0.060 0.000 0.973 167 N HN 0.081 nan 8.380 nan 0.000 0.456 168 T N 1.890 116.415 114.554 -0.049 0.000 2.853 168 T HA 0.097 4.447 4.350 -0.000 0.000 0.298 168 T C 0.006 174.597 174.700 -0.182 0.000 0.978 168 T CA 0.230 62.266 62.100 -0.108 0.000 1.152 168 T CB 1.001 69.793 68.868 -0.127 0.000 0.914 168 T HN 0.003 nan 8.240 nan 0.000 0.539 169 K N 2.430 122.687 120.400 -0.238 0.000 2.172 169 K HA 0.523 4.843 4.320 -0.000 0.000 0.276 169 K C -0.527 175.711 176.600 -0.603 0.000 1.013 169 K CA -0.448 55.605 56.287 -0.389 0.000 0.913 169 K CB 1.162 33.405 32.500 -0.428 0.000 1.055 169 K HN 0.330 nan 8.250 nan 0.000 0.461 170 V N 4.076 123.645 119.914 -0.575 0.000 2.547 170 V HA 0.390 4.510 4.120 -0.000 0.000 0.299 170 V C -0.642 175.122 176.094 -0.550 0.000 1.040 170 V CA -0.836 61.097 62.300 -0.610 0.000 0.913 170 V CB 0.710 32.241 31.823 -0.487 0.000 0.992 170 V HN 0.570 nan 8.190 nan 0.000 0.449 171 Y N 1.234 121.468 120.300 -0.110 0.000 2.488 171 Y HA 0.626 5.176 4.550 -0.000 0.000 0.325 171 Y C 0.808 176.792 175.900 0.141 0.000 1.204 171 Y CA -0.762 57.361 58.100 0.037 0.000 1.229 171 Y CB 0.828 39.331 38.460 0.072 0.000 1.274 171 Y HN 0.631 nan 8.280 nan 0.000 0.493 172 K N 0.405 120.984 120.400 0.298 0.000 2.382 172 K HA 0.484 4.804 4.320 -0.000 0.000 0.275 172 K C -0.855 175.877 176.600 0.220 0.000 1.009 172 K CA -0.368 56.044 56.287 0.208 0.000 0.970 172 K CB -0.160 32.425 32.500 0.141 0.000 0.934 172 K HN 0.514 nan 8.250 nan 0.000 0.479 173 V N 1.946 121.961 119.914 0.169 0.000 2.293 173 V HA 0.474 4.594 4.120 -0.000 0.000 0.275 173 V C 0.593 176.717 176.094 0.049 0.000 1.021 173 V CA -0.600 61.765 62.300 0.109 0.000 0.815 173 V CB 0.600 32.468 31.823 0.075 0.000 1.025 173 V HN 0.986 nan 8.190 nan 0.000 0.448 174 E N 3.169 123.390 120.200 0.036 0.000 2.029 174 E HA 0.536 4.886 4.350 -0.000 0.000 0.276 174 E C 0.233 176.830 176.600 -0.004 0.000 1.163 174 E CA 0.470 56.880 56.400 0.017 0.000 0.909 174 E CB 0.526 30.236 29.700 0.016 0.000 1.046 174 E HN 0.995 nan 8.360 nan 0.000 0.406 181 S N 0.071 115.749 115.700 -0.036 0.000 2.549 181 S HA 0.863 5.333 4.470 -0.000 0.000 0.280 181 S C -0.671 173.932 174.600 0.005 0.000 1.109 181 S CA -0.273 57.918 58.200 -0.016 0.000 0.905 181 S CB 1.773 64.969 63.200 -0.007 0.000 1.081 181 S HN 1.496 nan 8.310 nan 0.000 0.477 182 V N 2.973 122.904 119.914 0.028 0.000 2.532 182 V HA 0.542 4.662 4.120 -0.000 0.000 0.295 182 V C 0.061 176.184 176.094 0.049 0.000 1.041 182 V CA -1.043 61.309 62.300 0.086 0.000 0.926 182 V CB 1.620 33.528 31.823 0.142 0.000 0.992 182 V HN 0.897 nan 8.190 nan 0.000 0.457 183 N N 3.276 122.020 118.700 0.074 0.000 2.558 183 N HA 0.261 5.001 4.740 -0.000 0.000 0.242 183 N C 0.271 175.766 175.510 -0.024 0.000 0.979 183 N CA -0.444 52.622 53.050 0.028 0.000 0.931 183 N CB 1.056 39.577 38.487 0.057 0.000 1.122 183 N HN 0.622 nan 8.380 nan 0.000 0.508 184 K N 1.755 122.037 120.400 -0.197 0.000 2.546 184 K HA 0.031 4.351 4.320 -0.000 0.000 0.198 184 K C 0.099 176.505 176.600 -0.323 0.000 1.028 184 K CA 0.194 56.127 56.287 -0.590 0.000 1.150 184 K CB 0.079 32.215 32.500 -0.607 0.000 0.876 184 K HN 0.545 nan 8.250 nan 0.000 0.508 185 N N -0.773 117.898 118.700 -0.050 0.000 2.194 185 N HA 0.004 4.744 4.740 -0.000 0.000 0.231 185 N C -0.467 175.111 175.510 0.113 0.000 1.247 185 N CA -0.075 53.005 53.050 0.049 0.000 0.884 185 N CB 0.352 38.846 38.487 0.011 0.000 1.146 185 N HN 0.039 nan 8.380 nan 0.000 0.516 186 E N 0.409 120.713 120.200 0.172 0.000 2.186 186 E HA 0.524 4.874 4.350 -0.000 0.000 0.255 186 E C -1.076 175.655 176.600 0.218 0.000 0.881 186 E CA -0.870 55.623 56.400 0.155 0.000 0.752 186 E CB 1.108 30.873 29.700 0.108 0.000 1.176 186 E HN 0.149 nan 8.360 nan 0.000 0.421 187 V N 4.068 124.056 119.914 0.125 0.000 2.372 187 V HA 0.046 4.166 4.120 -0.000 0.000 0.261 187 V C 1.526 177.596 176.094 -0.041 0.000 1.055 187 V CA -0.102 62.181 62.300 -0.028 0.000 0.930 187 V CB 0.799 32.562 31.823 -0.099 0.000 1.031 187 V HN 0.780 nan 8.190 nan 0.000 0.479 188 V N 4.698 124.584 119.914 -0.047 0.000 2.453 188 V HA 0.204 4.324 4.120 -0.000 0.000 0.247 188 V C 1.332 177.390 176.094 -0.059 0.000 1.048 188 V CA 2.138 64.424 62.300 -0.022 0.000 1.049 188 V CB -0.053 31.786 31.823 0.026 0.000 0.672 188 V HN 1.032 nan 8.190 nan 0.000 0.457 189 G N -1.302 107.426 108.800 -0.121 0.000 2.435 189 G HA2 0.324 4.284 3.960 -0.000 0.000 0.228 189 G HA3 0.324 4.284 3.960 -0.000 0.000 0.228 189 G C -1.379 173.415 174.900 -0.177 0.000 1.198 189 G CA -0.598 44.430 45.100 -0.120 0.000 0.948 189 G HN 0.092 nan 8.290 nan 0.000 0.487 190 K N -0.843 119.460 120.400 -0.162 0.000 2.349 190 K HA 0.663 4.983 4.320 -0.000 0.000 0.243 190 K C -1.214 175.256 176.600 -0.217 0.000 1.058 190 K CA -0.965 55.208 56.287 -0.190 0.000 0.871 190 K CB 1.907 34.323 32.500 -0.140 0.000 1.337 190 K HN 0.203 nan 8.250 nan 0.000 0.469 191 L N 2.965 124.041 121.223 -0.246 0.000 2.426 191 L HA 0.151 4.491 4.340 -0.000 0.000 0.271 191 L C -1.953 174.778 176.870 -0.233 0.000 1.169 191 L CA -1.625 53.062 54.840 -0.256 0.000 0.836 191 L CB -0.241 41.655 42.059 -0.273 0.000 1.112 191 L HN 0.400 nan 8.230 nan 0.000 0.465 192 P HA 0.116 nan 4.420 nan 0.000 0.259 192 P C -0.906 176.268 177.300 -0.209 0.000 1.635 192 P CA 0.091 63.093 63.100 -0.163 0.000 1.199 192 P CB -0.175 31.457 31.700 -0.113 0.000 1.850 193 L N 3.078 124.140 121.223 -0.270 0.000 2.307 193 L HA 0.346 4.686 4.340 -0.000 0.000 0.284 193 L C 1.557 178.275 176.870 -0.253 0.000 1.023 193 L CA -0.656 53.982 54.840 -0.337 0.000 0.810 193 L CB 1.232 42.897 42.059 -0.657 0.000 1.231 193 L HN 0.058 nan 8.230 nan 0.000 0.423 194 N N 1.584 120.075 118.700 -0.349 0.000 2.305 194 N HA 0.023 4.763 4.740 -0.000 0.000 0.179 194 N C -0.769 174.566 175.510 -0.291 0.000 1.019 194 N CA 1.006 53.782 53.050 -0.457 0.000 0.869 194 N CB 0.372 38.331 38.487 -0.879 0.000 1.000 194 N HN 0.540 nan 8.380 nan 0.000 0.431 195 Y N -2.226 118.156 120.300 0.136 0.000 2.702 195 Y HA 0.531 5.081 4.550 -0.000 0.000 0.336 195 Y C -2.959 173.097 175.900 0.260 0.000 1.203 195 Y CA -2.641 55.574 58.100 0.191 0.000 1.072 195 Y CB 0.042 38.563 38.460 0.101 0.000 1.327 195 Y HN -0.190 nan 8.280 nan 0.000 0.456 196 P HA 0.408 nan 4.420 nan 0.000 0.274 196 P C -0.926 176.535 177.300 0.268 0.000 1.256 196 P CA -0.250 63.036 63.100 0.310 0.000 0.795 196 P CB 2.171 33.892 31.700 0.035 0.000 1.038 197 V N 0.416 120.447 119.914 0.194 0.000 2.876 197 V HA 0.415 4.535 4.120 -0.000 0.000 0.312 197 V C -0.003 176.151 176.094 0.099 0.000 1.085 197 V CA -0.754 61.635 62.300 0.147 0.000 0.945 197 V CB 2.445 34.367 31.823 0.164 0.000 1.017 197 V HN 0.495 nan 8.190 nan 0.000 0.428 198 V N 0.844 120.818 119.914 0.101 0.000 2.769 198 V HA 0.806 4.926 4.120 -0.000 0.000 0.312 198 V C -0.324 175.848 176.094 0.129 0.000 1.061 198 V CA -0.445 61.907 62.300 0.087 0.000 0.931 198 V CB 1.926 33.780 31.823 0.052 0.000 1.010 198 V HN 0.791 nan 8.190 nan 0.000 0.433 199 T N 4.821 119.441 114.554 0.110 0.000 2.794 199 T HA 0.755 5.105 4.350 -0.000 0.000 0.280 199 T C -0.585 174.240 174.700 0.210 0.000 0.987 199 T CA 0.004 62.185 62.100 0.135 0.000 0.993 199 T CB 1.199 70.114 68.868 0.079 0.000 0.939 199 T HN 0.570 nan 8.240 nan 0.000 0.449 200 I N 2.500 123.247 120.570 0.295 0.000 2.389 200 I HA 0.333 4.503 4.170 -0.000 0.000 0.288 200 I C 0.179 176.477 176.117 0.302 0.000 0.999 200 I CA -0.066 61.458 61.300 0.374 0.000 1.129 200 I CB 1.875 40.133 38.000 0.430 0.000 1.288 200 I HN 0.517 nan 8.210 nan 0.000 0.444 201 S N 4.909 120.735 115.700 0.209 0.000 2.462 201 S HA 0.682 5.152 4.470 -0.000 0.000 0.294 201 S C -0.460 174.193 174.600 0.088 0.000 1.144 201 S CA -0.617 57.654 58.200 0.117 0.000 1.088 201 S CB 1.435 64.670 63.200 0.058 0.000 1.009 201 S HN 0.285 nan 8.310 nan 0.000 0.484 202 V N 2.654 122.639 119.914 0.119 0.000 2.444 202 V HA 0.703 4.823 4.120 -0.000 0.000 0.294 202 V C 0.059 176.195 176.094 0.069 0.000 1.022 202 V CA -0.796 61.562 62.300 0.097 0.000 0.850 202 V CB 1.377 33.305 31.823 0.175 0.000 0.992 202 V HN 0.964 nan 8.190 nan 0.000 0.426 203 A N 4.062 126.906 122.820 0.040 0.000 2.301 203 A HA 0.782 5.102 4.320 -0.000 0.000 0.312 203 A C -0.245 177.381 177.584 0.070 0.000 1.182 203 A CA -0.654 51.414 52.037 0.052 0.000 0.826 203 A CB 0.996 20.029 19.000 0.055 0.000 1.134 203 A HN 0.775 nan 8.150 nan 0.000 0.501 204 K N 2.093 122.539 120.400 0.078 0.000 2.264 204 K HA 0.508 4.828 4.320 -0.000 0.000 0.277 204 K C -1.464 175.210 176.600 0.123 0.000 1.067 204 K CA 0.034 56.375 56.287 0.090 0.000 0.900 204 K CB 0.645 33.184 32.500 0.065 0.000 1.124 204 K HN 0.331 nan 8.250 nan 0.000 0.469 205 V N 5.335 125.366 119.914 0.194 0.000 2.443 205 V HA 0.250 4.370 4.120 -0.000 0.000 0.293 205 V C 0.244 176.514 176.094 0.292 0.000 1.021 205 V CA -0.589 61.862 62.300 0.251 0.000 0.848 205 V CB 0.837 32.901 31.823 0.402 0.000 0.998 205 V HN 1.105 nan 8.190 nan 0.000 0.424 206 D N 3.416 123.923 120.400 0.178 0.000 3.845 206 D HA -0.283 4.357 4.640 -0.000 0.000 0.144 206 D C 1.376 177.701 176.300 0.043 0.000 0.889 206 D CA 2.278 56.358 54.000 0.134 0.000 1.096 206 D CB -0.223 40.718 40.800 0.234 0.000 0.515 206 D HN 0.783 nan 8.370 nan 0.000 0.525 207 K N -0.119 120.217 120.400 -0.107 0.000 2.397 207 K HA 0.195 4.515 4.320 -0.000 0.000 0.202 207 K C -0.278 176.076 176.600 -0.410 0.000 1.022 207 K CA -0.146 55.966 56.287 -0.291 0.000 1.141 207 K CB 0.212 32.479 32.500 -0.388 0.000 0.857 207 K HN 0.374 nan 8.250 nan 0.000 0.514 208 Y N 1.046 121.399 120.300 0.089 0.000 2.420 208 Y HA 0.447 4.997 4.550 0.000 0.000 0.334 208 Y C -0.111 175.795 175.900 0.009 0.000 1.094 208 Y CA -1.257 56.875 58.100 0.053 0.000 1.126 208 Y CB 1.556 40.078 38.460 0.103 0.000 1.217 208 Y HN -0.154 nan 8.280 nan 0.000 0.462 209 L N 2.971 124.260 121.223 0.110 0.000 2.322 209 L HA 0.720 5.060 4.340 -0.000 0.000 0.281 209 L C -1.016 175.820 176.870 -0.058 0.000 1.014 209 L CA -0.961 53.901 54.840 0.036 0.000 0.815 209 L CB 1.598 43.676 42.059 0.031 0.000 1.247 209 L HN 0.344 nan 8.230 nan 0.000 0.421 210 V N 3.630 123.497 119.914 -0.078 0.000 2.638 210 V HA 0.374 4.494 4.120 -0.000 0.000 0.306 210 V C -0.159 175.865 176.094 -0.116 0.000 1.052 210 V CA -0.633 61.564 62.300 -0.172 0.000 0.885 210 V CB 2.742 34.403 31.823 -0.269 0.000 0.999 210 V HN 0.400 nan 8.190 nan 0.000 0.424 211 V N 3.934 123.755 119.914 -0.156 0.000 2.546 211 V HA 0.324 4.444 4.120 -0.000 0.000 0.284 211 V C 0.401 176.299 176.094 -0.326 0.000 1.050 211 V CA 0.033 62.211 62.300 -0.202 0.000 0.981 211 V CB 1.201 32.899 31.823 -0.208 0.000 0.990 211 V HN 1.138 nan 8.190 nan 0.000 0.474 212 D N 3.733 123.899 120.400 -0.389 0.000 2.927 212 D HA -0.118 4.522 4.640 -0.000 0.000 0.236 212 D C -2.316 173.869 176.300 -0.191 0.000 1.163 212 D CA -0.028 53.720 54.000 -0.420 0.000 0.801 212 D CB -0.068 40.175 40.800 -0.928 0.000 0.975 212 D HN 0.398 nan 8.370 nan 0.000 0.413 213 P HA 0.139 nan 4.420 nan 0.000 0.271 213 P C 0.047 177.355 177.300 0.012 0.000 1.216 213 P CA -0.154 62.938 63.100 -0.014 0.000 0.771 213 P CB 0.768 32.484 31.700 0.026 0.000 0.864 214 D N 2.478 122.898 120.400 0.034 0.000 2.440 214 D HA 0.005 4.645 4.640 -0.000 0.000 0.269 214 D C 1.293 177.638 176.300 0.074 0.000 1.249 214 D CA -0.513 53.516 54.000 0.049 0.000 1.055 214 D CB -0.194 40.633 40.800 0.046 0.000 1.104 214 D HN 0.057 nan 8.370 nan 0.000 0.561 215 L N -0.009 121.263 121.223 0.082 0.000 1.989 215 L HA -0.135 4.205 4.340 -0.000 0.000 0.211 215 L C 1.547 178.456 176.870 0.065 0.000 1.071 215 L CA 2.016 56.914 54.840 0.096 0.000 0.749 215 L CB -1.054 41.061 42.059 0.094 0.000 0.890 215 L HN 0.379 nan 8.230 nan 0.000 0.431 216 D N -0.581 119.849 120.400 0.049 0.000 2.117 216 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 216 D C 2.168 178.493 176.300 0.041 0.000 0.987 216 D CA 1.310 55.329 54.000 0.032 0.000 0.829 216 D CB 0.022 40.833 40.800 0.019 0.000 0.961 216 D HN 0.464 nan 8.370 nan 0.000 0.460 217 E N 0.389 120.632 120.200 0.071 0.000 2.110 217 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 217 E C 1.966 178.619 176.600 0.090 0.000 0.988 217 E CA 0.691 57.156 56.400 0.108 0.000 0.804 217 E CB 0.033 29.827 29.700 0.156 0.000 0.745 217 E HN 0.376 nan 8.360 nan 0.000 0.458 218 E N 0.176 120.423 120.200 0.077 0.000 2.150 218 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 218 E C 2.118 178.750 176.600 0.053 0.000 0.985 218 E CA 1.277 57.720 56.400 0.072 0.000 0.814 218 E CB 0.042 29.798 29.700 0.093 0.000 0.752 218 E HN 0.216 nan 8.360 nan 0.000 0.466 219 S N 0.790 116.514 115.700 0.039 0.000 2.489 219 S HA -0.072 4.398 4.470 -0.000 0.000 0.228 219 S C 1.994 176.604 174.600 0.017 0.000 0.995 219 S CA 0.629 58.840 58.200 0.019 0.000 0.934 219 S CB -0.465 62.738 63.200 0.005 0.000 0.771 219 S HN 0.411 nan 8.310 nan 0.000 0.522 220 I N -0.821 119.765 120.570 0.026 0.000 4.057 220 I HA 0.364 4.534 4.170 -0.000 0.000 0.334 220 I C 0.849 176.994 176.117 0.045 0.000 1.308 220 I CA -0.750 60.563 61.300 0.022 0.000 1.125 220 I CB -0.216 37.783 38.000 -0.001 0.000 1.034 220 I HN 0.218 nan 8.210 nan 0.000 0.401 221 M N 0.719 120.357 119.600 0.063 0.000 2.248 221 M HA 0.211 4.691 4.480 -0.000 0.000 0.337 221 M C 0.093 176.426 176.300 0.055 0.000 1.121 221 M CA 0.385 55.731 55.300 0.077 0.000 1.155 221 M CB 0.622 33.270 32.600 0.079 0.000 1.514 221 M HN -0.083 nan 8.290 nan 0.000 0.452 222 D N 2.044 122.479 120.400 0.057 0.000 2.084 222 D HA 0.192 4.832 4.640 -0.000 0.000 0.196 222 D C 0.451 176.771 176.300 0.033 0.000 0.985 222 D CA 1.781 55.805 54.000 0.040 0.000 0.826 222 D CB 0.083 40.907 40.800 0.039 0.000 0.978 222 D HN 0.759 nan 8.370 nan 0.000 0.456 223 A N -0.751 122.091 122.820 0.037 0.000 2.601 223 A HA 0.556 4.876 4.320 -0.000 0.000 0.291 223 A C -1.345 176.258 177.584 0.031 0.000 1.075 223 A CA -0.821 51.231 52.037 0.027 0.000 0.671 223 A CB 1.504 20.514 19.000 0.016 0.000 1.277 223 A HN 0.061 nan 8.150 nan 0.000 0.417 224 K N 0.142 120.552 120.400 0.017 0.000 2.395 224 K HA 0.885 5.205 4.320 -0.000 0.000 0.247 224 K C -1.499 175.086 176.600 -0.025 0.000 0.973 224 K CA -0.655 55.641 56.287 0.014 0.000 0.828 224 K CB 2.308 34.821 32.500 0.022 0.000 1.272 224 K HN 0.854 nan 8.250 nan 0.000 0.439 225 I N 1.303 121.850 120.570 -0.039 0.000 2.534 225 I HA 0.284 4.454 4.170 -0.000 0.000 0.288 225 I C -1.572 174.393 176.117 -0.252 0.000 1.077 225 I CA -0.431 60.763 61.300 -0.178 0.000 1.051 225 I CB 2.328 40.213 38.000 -0.192 0.000 1.234 225 I HN 0.805 nan 8.210 nan 0.000 0.425 226 S N 7.044 122.527 115.700 -0.361 0.000 2.449 226 S HA 0.617 5.087 4.470 -0.000 0.000 0.310 226 S C -0.899 173.444 174.600 -0.428 0.000 1.096 226 S CA -0.378 57.684 58.200 -0.230 0.000 1.095 226 S CB 0.861 64.001 63.200 -0.099 0.000 1.007 226 S HN 0.375 nan 8.310 nan 0.000 0.474 227 F N 1.244 121.177 119.950 -0.028 0.000 2.469 227 F HA 0.496 5.023 4.527 -0.000 0.000 0.332 227 F C 0.736 176.390 175.800 -0.242 0.000 1.103 227 F CA -0.613 57.279 58.000 -0.181 0.000 0.979 227 F CB 1.707 40.587 39.000 -0.201 0.000 1.137 227 F HN 0.358 nan 8.300 nan 0.000 0.463 228 S N 2.401 117.990 115.700 -0.184 0.000 2.451 228 S HA 0.619 5.089 4.470 -0.000 0.000 0.301 228 S C -1.312 173.090 174.600 -0.331 0.000 1.116 228 S CA -0.601 57.516 58.200 -0.138 0.000 1.093 228 S CB 0.628 63.795 63.200 -0.055 0.000 1.017 228 S HN 0.423 nan 8.310 nan 0.000 0.482 229 Y N 0.709 121.045 120.300 0.060 0.000 2.485 229 Y HA 0.489 5.039 4.550 -0.000 0.000 0.345 229 Y C 1.018 176.897 175.900 -0.034 0.000 0.998 229 Y CA -0.973 57.134 58.100 0.011 0.000 1.059 229 Y CB 1.586 40.045 38.460 -0.001 0.000 1.234 229 Y HN 0.640 nan 8.280 nan 0.000 0.461 230 T N -1.612 112.979 114.554 0.061 0.000 2.902 230 T HA 0.287 4.637 4.350 -0.000 0.000 0.280 230 T C -2.216 172.402 174.700 -0.137 0.000 0.992 230 T CA -2.209 59.791 62.100 -0.168 0.000 1.015 230 T CB 1.600 70.192 68.868 -0.461 0.000 1.044 230 T HN 0.294 nan 8.240 nan 0.000 0.520 231 P HA -0.094 nan 4.420 nan 0.000 0.218 231 P C 1.053 178.286 177.300 -0.112 0.000 1.148 231 P CA 1.073 64.100 63.100 -0.121 0.000 0.822 231 P CB -0.088 31.556 31.700 -0.092 0.000 0.784 232 D N -0.610 119.702 120.400 -0.146 0.000 2.324 232 D HA -0.048 4.592 4.640 -0.000 0.000 0.235 232 D C 0.414 176.678 176.300 -0.060 0.000 1.095 232 D CA -0.114 53.832 54.000 -0.091 0.000 0.871 232 D CB -0.615 40.138 40.800 -0.079 0.000 0.906 232 D HN -0.080 nan 8.370 nan 0.000 0.522 233 L N -0.735 120.462 121.223 -0.044 0.000 3.865 233 L HA -0.225 4.115 4.340 -0.000 0.000 0.408 233 L C 0.171 177.117 176.870 0.126 0.000 1.209 233 L CA 0.423 55.274 54.840 0.018 0.000 0.940 233 L CB -2.377 39.628 42.059 -0.090 0.000 1.971 233 L HN 0.256 nan 8.230 nan 0.000 0.899 234 K N 0.183 120.637 120.400 0.090 0.000 2.249 234 K HA 0.501 4.821 4.320 -0.000 0.000 0.280 234 K C 0.507 177.175 176.600 0.113 0.000 1.033 234 K CA -0.664 55.672 56.287 0.081 0.000 0.946 234 K CB 0.605 33.113 32.500 0.013 0.000 1.005 234 K HN 0.225 nan 8.250 nan 0.000 0.469 235 I N 4.039 124.645 120.570 0.061 0.000 2.556 235 I HA -0.052 4.118 4.170 -0.000 0.000 0.284 235 I C 0.736 176.816 176.117 -0.062 0.000 1.114 235 I CA -0.065 61.175 61.300 -0.100 0.000 1.418 235 I CB 1.125 39.092 38.000 -0.055 0.000 1.394 235 I HN 0.460 nan 8.210 nan 0.000 0.552 236 V N 4.570 124.424 119.914 -0.100 0.000 3.411 236 V HA 0.413 4.533 4.120 -0.000 0.000 0.287 236 V C 0.426 176.498 176.094 -0.037 0.000 1.543 236 V CA 0.357 62.635 62.300 -0.036 0.000 1.028 236 V CB 0.932 32.754 31.823 -0.002 0.000 0.840 236 V HN 0.945 nan 8.190 nan 0.000 0.435 237 G N 0.272 109.029 108.800 -0.073 0.000 2.691 237 G HA2 0.617 4.577 3.960 -0.000 0.000 0.298 237 G HA3 0.617 4.577 3.960 -0.000 0.000 0.298 237 G C -1.708 173.125 174.900 -0.112 0.000 1.471 237 G CA -0.404 44.654 45.100 -0.069 0.000 0.912 237 G HN 0.020 nan 8.290 nan 0.000 0.553 238 I N 0.258 120.750 120.570 -0.129 0.000 2.647 238 I HA 0.596 4.766 4.170 -0.000 0.000 0.295 238 I C -0.691 175.302 176.117 -0.208 0.000 1.078 238 I CA -0.897 60.255 61.300 -0.247 0.000 1.048 238 I CB 2.738 40.590 38.000 -0.246 0.000 1.239 238 I HN 0.468 nan 8.210 nan 0.000 0.421 239 Q N 5.347 124.990 119.800 -0.260 0.000 2.309 239 Q HA 0.311 4.651 4.340 -0.000 0.000 0.254 239 Q C -1.240 174.651 176.000 -0.181 0.000 0.938 239 Q CA -0.672 55.030 55.803 -0.169 0.000 0.789 239 Q CB 1.808 30.480 28.738 -0.109 0.000 1.313 239 Q HN 0.513 nan 8.270 nan 0.000 0.438 240 K N 1.977 122.293 120.400 -0.139 0.000 2.270 240 K HA 0.584 4.904 4.320 -0.000 0.000 0.276 240 K C -0.906 175.656 176.600 -0.063 0.000 1.023 240 K CA -0.050 56.175 56.287 -0.104 0.000 0.955 240 K CB 1.024 33.480 32.500 -0.073 0.000 0.975 240 K HN 0.602 nan 8.250 nan 0.000 0.471 241 S N 0.687 116.361 115.700 -0.043 0.000 2.569 241 S HA 0.808 5.278 4.470 -0.000 0.000 0.280 241 S C -1.241 173.356 174.600 -0.005 0.000 1.111 241 S CA 0.210 58.398 58.200 -0.020 0.000 0.887 241 S CB 1.678 64.870 63.200 -0.013 0.000 1.095 241 S HN 1.067 nan 8.310 nan 0.000 0.476 242 G N 1.986 110.788 108.800 0.003 0.000 2.570 242 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.686 242 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.686 242 G C -0.483 174.421 174.900 0.006 0.000 1.257 242 G CA -0.562 44.544 45.100 0.009 0.000 0.846 242 G HN 0.647 nan 8.290 nan 0.000 0.627 243 K N -0.035 120.370 120.400 0.008 0.000 2.444 243 K HA 0.310 4.630 4.320 -0.000 0.000 0.193 243 K C 1.498 178.101 176.600 0.006 0.000 1.024 243 K CA 0.689 56.979 56.287 0.005 0.000 1.077 243 K CB 0.560 33.062 32.500 0.004 0.000 0.833 243 K HN 0.797 nan 8.250 nan 0.000 0.517 244 G N 0.252 109.058 108.800 0.009 0.000 2.705 244 G HA2 0.364 4.324 3.960 -0.000 0.000 0.299 244 G HA3 0.364 4.324 3.960 -0.000 0.000 0.299 244 G C -0.493 174.413 174.900 0.009 0.000 1.315 244 G CA -0.578 44.529 45.100 0.011 0.000 1.045 244 G HN 0.144 nan 8.290 nan 0.000 0.517 245 S N -1.660 114.046 115.700 0.010 0.000 2.786 245 S HA 0.843 5.313 4.470 -0.000 0.000 0.307 245 S C -0.357 174.252 174.600 0.014 0.000 1.121 245 S CA -0.688 57.517 58.200 0.009 0.000 0.975 245 S CB 1.827 65.031 63.200 0.007 0.000 1.220 245 S HN 0.658 nan 8.310 nan 0.000 0.550 246 M N 1.805 121.413 119.600 0.014 0.000 2.365 246 M HA 0.347 4.827 4.480 -0.000 0.000 0.288 246 M C -0.604 175.707 176.300 0.019 0.000 1.152 246 M CA -0.368 54.944 55.300 0.020 0.000 0.948 246 M CB 2.368 34.983 32.600 0.027 0.000 1.729 246 M HN 1.085 nan 8.290 nan 0.000 0.487 247 S N 2.775 118.486 115.700 0.018 0.000 2.624 247 S HA 0.399 4.869 4.470 -0.000 0.000 0.263 247 S C 0.983 175.597 174.600 0.023 0.000 1.287 247 S CA -0.665 57.544 58.200 0.015 0.000 0.990 247 S CB 0.701 63.906 63.200 0.008 0.000 0.950 247 S HN 0.787 nan 8.310 nan 0.000 0.561 248 L N 0.759 121.994 121.223 0.020 0.000 1.989 248 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 248 L C 3.067 179.954 176.870 0.029 0.000 1.071 248 L CA 1.765 56.620 54.840 0.025 0.000 0.749 248 L CB -0.738 41.332 42.059 0.018 0.000 0.890 248 L HN 0.767 nan 8.230 nan 0.000 0.431 249 Q N -0.481 119.330 119.800 0.019 0.000 2.224 249 Q HA -0.188 4.152 4.340 -0.000 0.000 0.203 249 Q C 1.798 177.811 176.000 0.022 0.000 0.970 249 Q CA 1.131 56.944 55.803 0.016 0.000 0.865 249 Q CB -0.043 28.698 28.738 0.005 0.000 0.922 249 Q HN 0.467 nan 8.270 nan 0.000 0.445 250 D N 0.675 121.091 120.400 0.026 0.000 2.104 250 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 250 D C 1.758 178.100 176.300 0.069 0.000 0.994 250 D CA 1.070 55.092 54.000 0.037 0.000 0.830 250 D CB -0.089 40.733 40.800 0.036 0.000 0.959 250 D HN 0.256 nan 8.370 nan 0.000 0.452 251 I N 0.813 121.434 120.570 0.086 0.000 2.252 251 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 251 I C 2.190 178.385 176.117 0.130 0.000 1.102 251 I CA 0.856 62.246 61.300 0.150 0.000 1.385 251 I CB -0.102 37.980 38.000 0.135 0.000 1.064 251 I HN -0.085 nan 8.210 nan 0.000 0.414 252 D N 0.876 121.316 120.400 0.068 0.000 2.103 252 D HA -0.250 4.390 4.640 -0.000 0.000 0.190 252 D C 2.174 178.472 176.300 -0.003 0.000 0.997 252 D CA 1.794 55.811 54.000 0.028 0.000 0.833 252 D CB -0.081 40.730 40.800 0.018 0.000 0.961 252 D HN 0.360 nan 8.370 nan 0.000 0.447 253 Q N -0.322 119.481 119.800 0.005 0.000 2.124 253 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 253 Q C 2.225 178.213 176.000 -0.020 0.000 0.977 253 Q CA 1.325 57.122 55.803 -0.010 0.000 0.850 253 Q CB -0.130 28.608 28.738 0.000 0.000 0.901 253 Q HN 0.317 nan 8.270 nan 0.000 0.429 254 A N 1.370 124.204 122.820 0.024 0.000 1.933 254 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 254 A C 1.942 179.434 177.584 -0.153 0.000 1.175 254 A CA 1.882 53.954 52.037 0.059 0.000 0.628 254 A CB -0.465 18.682 19.000 0.244 0.000 0.814 254 A HN 0.438 nan 8.150 nan 0.000 0.444 255 E N 0.421 120.396 120.200 -0.376 0.000 2.107 255 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 255 E C 1.707 178.088 176.600 -0.365 0.000 0.982 255 E CA 1.488 57.373 56.400 -0.858 0.000 0.809 255 E CB -0.532 28.692 29.700 -0.794 0.000 0.756 255 E HN 0.496 nan 8.360 nan 0.000 0.459 256 N N 0.107 118.688 118.700 -0.198 0.000 2.018 256 N HA -0.152 4.588 4.740 -0.000 0.000 0.196 256 N C 1.689 177.124 175.510 -0.125 0.000 1.043 256 N CA 2.486 55.459 53.050 -0.129 0.000 0.856 256 N CB -0.638 37.801 38.487 -0.081 0.000 1.042 256 N HN 0.355 nan 8.380 nan 0.000 0.423 257 T N 1.416 115.911 114.554 -0.098 0.000 2.652 257 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 257 T C 2.013 176.677 174.700 -0.061 0.000 1.039 257 T CA 1.629 63.691 62.100 -0.063 0.000 1.153 257 T CB -0.555 68.295 68.868 -0.030 0.000 0.863 257 T HN 0.378 nan 8.240 nan 0.000 0.428 258 A N 1.625 124.408 122.820 -0.062 0.000 1.917 258 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 258 A C 2.309 179.836 177.584 -0.095 0.000 1.182 258 A CA 2.240 54.299 52.037 0.037 0.000 0.633 258 A CB -0.682 18.376 19.000 0.096 0.000 0.819 258 A HN 0.457 nan 8.150 nan 0.000 0.448 259 R N 0.178 120.508 120.500 -0.284 0.000 2.066 259 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 259 R C 2.414 178.483 176.300 -0.386 0.000 1.131 259 R CA 2.008 57.734 56.100 -0.624 0.000 0.955 259 R CB -0.315 29.712 30.300 -0.455 0.000 0.851 259 R HN 0.644 nan 8.270 nan 0.000 0.432 260 S N -1.255 114.318 115.700 -0.211 0.000 2.481 260 S HA -0.041 4.429 4.470 -0.000 0.000 0.231 260 S C 1.619 176.162 174.600 -0.094 0.000 0.996 260 S CA 1.193 59.309 58.200 -0.140 0.000 0.942 260 S CB 0.031 63.174 63.200 -0.095 0.000 0.768 260 S HN 0.317 nan 8.310 nan 0.000 0.520 261 T N 2.574 117.088 114.554 -0.066 0.000 2.851 261 T HA 0.205 4.555 4.350 -0.000 0.000 0.262 261 T C 2.280 176.969 174.700 -0.018 0.000 1.043 261 T CA 1.045 63.157 62.100 0.020 0.000 1.140 261 T CB -0.758 68.190 68.868 0.134 0.000 0.872 261 T HN 0.589 nan 8.240 nan 0.000 0.446 262 A N 1.486 124.249 122.820 -0.097 0.000 1.927 262 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 262 A C 2.556 180.067 177.584 -0.122 0.000 1.185 262 A CA 1.818 53.780 52.037 -0.124 0.000 0.639 262 A CB -1.250 17.540 19.000 -0.350 0.000 0.820 262 A HN 0.368 nan 8.150 nan 0.000 0.451 263 V N -0.045 119.783 119.914 -0.143 0.000 2.255 263 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 263 V C 2.427 178.475 176.094 -0.078 0.000 1.051 263 V CA 2.511 64.746 62.300 -0.108 0.000 1.018 263 V CB -0.847 30.913 31.823 -0.105 0.000 0.641 263 V HN 0.583 nan 8.190 nan 0.000 0.445 264 K N -0.173 120.188 120.400 -0.065 0.000 2.026 264 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 264 K C 2.108 178.665 176.600 -0.071 0.000 1.048 264 K CA 1.524 57.780 56.287 -0.051 0.000 0.929 264 K CB -0.435 32.051 32.500 -0.023 0.000 0.713 264 K HN 0.261 nan 8.250 nan 0.000 0.439 265 L N 1.177 122.337 121.223 -0.104 0.000 2.093 265 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 265 L C 1.837 178.639 176.870 -0.113 0.000 1.085 265 L CA 1.349 56.087 54.840 -0.171 0.000 0.755 265 L CB -0.183 41.696 42.059 -0.299 0.000 0.904 265 L HN 0.132 nan 8.230 nan 0.000 0.435 266 L N -0.848 120.325 121.223 -0.083 0.000 2.046 266 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 266 L C 2.495 179.330 176.870 -0.059 0.000 1.077 266 L CA 1.372 56.175 54.840 -0.062 0.000 0.747 266 L CB -0.473 41.554 42.059 -0.052 0.000 0.896 266 L HN 0.321 nan 8.230 nan 0.000 0.432 267 E N -0.351 119.814 120.200 -0.058 0.000 2.077 267 E HA -0.281 4.069 4.350 -0.000 0.000 0.193 267 E C 2.061 178.630 176.600 -0.051 0.000 0.989 267 E CA 1.287 57.655 56.400 -0.054 0.000 0.800 267 E CB -0.038 29.632 29.700 -0.051 0.000 0.746 267 E HN 0.468 nan 8.360 nan 0.000 0.452 268 E N 0.518 120.694 120.200 -0.041 0.000 2.106 268 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 268 E C 2.150 178.791 176.600 0.068 0.000 0.984 268 E CA 0.330 56.724 56.400 -0.011 0.000 0.806 268 E CB 0.068 29.772 29.700 0.006 0.000 0.750 268 E HN 0.059 nan 8.360 nan 0.000 0.458 269 L N 1.643 122.883 121.223 0.029 0.000 2.012 269 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 269 L C 1.898 178.764 176.870 -0.007 0.000 1.073 269 L CA 1.920 56.775 54.840 0.026 0.000 0.748 269 L CB -0.263 41.768 42.059 -0.047 0.000 0.891 269 L HN -0.055 nan 8.230 nan 0.000 0.431 270 K N -0.615 119.750 120.400 -0.059 0.000 2.057 270 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 270 K C 2.153 178.706 176.600 -0.079 0.000 1.049 270 K CA 1.592 57.822 56.287 -0.096 0.000 0.931 270 K CB -0.161 32.286 32.500 -0.088 0.000 0.714 270 K HN 0.286 nan 8.250 nan 0.000 0.440 271 K N -0.054 120.296 120.400 -0.083 0.000 2.063 271 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 271 K C 1.997 178.507 176.600 -0.150 0.000 1.048 271 K CA 1.726 57.934 56.287 -0.133 0.000 0.928 271 K CB -0.184 32.200 32.500 -0.193 0.000 0.713 271 K HN 0.293 nan 8.250 nan 0.000 0.442 272 H N 0.075 119.108 119.070 -0.062 0.000 2.357 272 H HA -0.024 4.532 4.556 -0.000 0.000 0.301 272 H C 1.722 177.018 175.328 -0.054 0.000 1.082 272 H CA 1.270 57.288 56.048 -0.051 0.000 1.342 272 H CB 0.092 29.823 29.762 -0.051 0.000 1.389 272 H HN 0.049 nan 8.280 nan 0.000 0.511 273 L N -0.770 120.470 121.223 0.028 0.000 2.478 273 L HA 0.123 4.463 4.340 -0.000 0.000 0.223 273 L C 1.072 177.919 176.870 -0.038 0.000 1.140 273 L CA 0.449 55.265 54.840 -0.039 0.000 0.842 273 L CB -0.075 41.867 42.059 -0.194 0.000 0.953 273 L HN 0.502 nan 8.230 nan 0.000 0.452 274 G N 1.300 110.076 108.800 -0.040 0.000 2.289 274 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.280 274 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.280 274 G C 0.349 175.221 174.900 -0.047 0.000 1.089 274 G CA 0.150 45.229 45.100 -0.036 0.000 0.939 274 G HN 0.276 nan 8.290 nan 0.000 0.499 275 I N 0.000 120.525 120.570 -0.074 0.000 2.984 275 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 275 I CA 0.000 61.247 61.300 -0.089 0.000 1.566 275 I CB 0.000 37.972 38.000 -0.046 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494