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 4pfk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKRIGVLTSG GDSPGMNAAI RSVVRKAIYH GVEVYGVYHG YAGLIAGNIK DATA SEQUENCE KLEVGDVGDI IHRGGTILYT ARCPEFKTEE GQKKGIEQLK KHGIQGLVVI DATA SEQUENCE GGDGSYQGAK KLTEHGFPCV GVPGTIDNDI PGTDFTIGFD TALNTVIDAI DATA SEQUENCE DKIRDTATSH ERTYVIEVMG RHAGDIALWS GLAGGAETIL IPEADYDMND DATA SEQUENCE VIARLKRGHE RGKKHSIIIV AEGVGSGVDF GRQIQEATGF ETRVTVLGHV DATA SEQUENCE QRGGSPTAFD RVLASRLGAR AVELLLEGKG GRCVGIQNNQ LVDHDIAEAL DATA SEQUENCE AXNKHTIDQR MYALSKELSI 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 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 K N -0.150 120.271 120.400 0.034 0.000 2.450 2 K HA 0.433 4.732 4.320 -0.034 0.000 0.206 2 K C 0.188 176.838 176.600 0.083 0.000 1.148 2 K CA -0.178 56.141 56.287 0.053 0.000 1.014 2 K CB 1.812 34.337 32.500 0.043 0.000 0.966 2 K HN 0.730 nan 8.250 nan 0.000 0.566 3 R N 1.951 122.500 120.500 0.082 0.000 2.533 3 R HA 0.428 4.747 4.340 -0.034 0.000 0.288 3 R C -1.168 175.208 176.300 0.126 0.000 1.039 3 R CA -0.688 55.484 56.100 0.121 0.000 0.909 3 R CB 1.431 31.775 30.300 0.074 0.000 1.195 3 R HN 0.311 nan 8.270 nan 0.000 0.438 4 I N 0.118 120.787 120.570 0.165 0.000 3.108 4 I HA 0.864 5.013 4.170 -0.034 0.000 0.312 4 I C -0.616 175.608 176.117 0.179 0.000 1.095 4 I CA -0.973 60.418 61.300 0.151 0.000 1.000 4 I CB 2.482 40.550 38.000 0.114 0.000 1.229 4 I HN 0.647 nan 8.210 nan 0.000 0.454 5 G N 1.253 110.136 108.800 0.139 0.000 2.600 5 G HA2 0.655 4.595 3.960 -0.034 0.000 0.303 5 G HA3 0.655 4.595 3.960 -0.034 0.000 0.303 5 G C -1.704 173.225 174.900 0.048 0.000 1.253 5 G CA -0.828 44.337 45.100 0.109 0.000 0.974 5 G HN 0.725 nan 8.290 nan 0.000 0.483 6 V N 1.415 121.325 119.914 -0.007 0.000 2.891 6 V HA 0.771 4.871 4.120 -0.034 0.000 0.304 6 V C -1.492 174.524 176.094 -0.130 0.000 1.171 6 V CA -0.682 61.583 62.300 -0.059 0.000 0.943 6 V CB 1.842 33.630 31.823 -0.059 0.000 1.037 6 V HN 1.138 nan 8.190 nan 0.000 0.427 7 L N 3.518 124.648 121.223 -0.155 0.000 2.568 7 L HA 0.891 5.210 4.340 -0.034 0.000 0.257 7 L C -0.789 175.949 176.870 -0.221 0.000 1.024 7 L CA -0.297 54.407 54.840 -0.228 0.000 0.854 7 L CB 1.361 43.259 42.059 -0.267 0.000 1.460 7 L HN 0.813 nan 8.230 nan 0.000 0.409 8 T N -1.254 113.155 114.554 -0.242 0.000 2.824 8 T HA 0.746 5.075 4.350 -0.034 0.000 0.282 8 T C -0.276 174.298 174.700 -0.211 0.000 0.993 8 T CA -0.531 61.453 62.100 -0.193 0.000 0.967 8 T CB 1.709 70.475 68.868 -0.170 0.000 0.960 8 T HN 0.940 nan 8.240 nan 0.000 0.441 9 S N 1.567 117.158 115.700 -0.182 0.000 2.595 9 S HA 0.892 5.342 4.470 -0.034 0.000 0.281 9 S C 0.411 174.975 174.600 -0.060 0.000 1.117 9 S CA 0.637 58.739 58.200 -0.163 0.000 0.873 9 S CB 0.971 63.994 63.200 -0.296 0.000 1.108 9 S HN 2.217 nan 8.310 nan 0.000 0.477 10 G N 1.207 109.996 108.800 -0.018 0.000 2.615 10 G HA2 0.127 4.066 3.960 -0.034 0.000 0.218 10 G HA3 0.127 4.066 3.960 -0.034 0.000 0.218 10 G C 0.227 175.127 174.900 -0.000 0.000 1.339 10 G CA -0.264 44.838 45.100 0.004 0.000 0.884 10 G HN 1.472 nan 8.290 nan 0.000 0.559 11 G N 0.486 109.286 108.800 -0.000 0.000 2.432 11 G HA2 0.546 4.486 3.960 -0.034 0.000 0.257 11 G HA3 0.546 4.486 3.960 -0.034 0.000 0.257 11 G C 0.351 175.248 174.900 -0.004 0.000 1.238 11 G CA 0.861 45.967 45.100 0.010 0.000 0.838 11 G HN 1.131 nan 8.290 nan 0.000 0.547 12 D N -0.121 120.281 120.400 0.004 0.000 2.368 12 D HA 0.305 4.925 4.640 -0.034 0.000 0.240 12 D C 0.166 176.459 176.300 -0.012 0.000 1.169 12 D CA 0.138 54.130 54.000 -0.013 0.000 0.906 12 D CB 1.324 42.118 40.800 -0.011 0.000 1.187 12 D HN 0.488 nan 8.370 nan 0.000 0.435 13 S N -0.570 115.116 115.700 -0.023 0.000 2.556 13 S HA 0.550 5.000 4.470 -0.034 0.000 0.271 13 S C -3.200 171.384 174.600 -0.026 0.000 1.135 13 S CA -1.409 56.779 58.200 -0.019 0.000 0.858 13 S CB 1.859 65.051 63.200 -0.013 0.000 1.114 13 S HN 0.256 nan 8.310 nan 0.000 0.468 14 P HA 0.410 nan 4.420 nan 0.000 0.271 14 P C 0.998 178.282 177.300 -0.026 0.000 1.226 14 P CA 1.046 64.129 63.100 -0.029 0.000 0.765 14 P CB 0.408 32.090 31.700 -0.030 0.000 0.835 15 G N 2.728 111.507 108.800 -0.036 0.000 2.211 15 G HA2 -0.280 3.660 3.960 -0.034 0.000 0.201 15 G HA3 -0.280 3.660 3.960 -0.034 0.000 0.201 15 G C 1.034 175.908 174.900 -0.042 0.000 0.997 15 G CA 0.203 45.284 45.100 -0.031 0.000 0.652 15 G HN 0.418 nan 8.290 nan 0.000 0.500 16 M N 0.450 120.018 119.600 -0.053 0.000 2.080 16 M HA -0.065 4.394 4.480 -0.034 0.000 0.260 16 M C 2.449 178.696 176.300 -0.088 0.000 1.068 16 M CA 2.018 57.277 55.300 -0.068 0.000 1.109 16 M CB -0.365 32.187 32.600 -0.081 0.000 1.342 16 M HN 0.301 nan 8.290 nan 0.000 0.405 17 N N 0.498 119.136 118.700 -0.103 0.000 2.166 17 N HA -0.090 4.630 4.740 -0.034 0.000 0.186 17 N C 1.595 177.043 175.510 -0.103 0.000 1.019 17 N CA 1.644 54.622 53.050 -0.121 0.000 0.856 17 N CB -0.379 38.022 38.487 -0.144 0.000 0.993 17 N HN 0.343 nan 8.380 nan 0.000 0.426 18 A N 0.703 123.473 122.820 -0.083 0.000 2.014 18 A HA 0.153 4.452 4.320 -0.034 0.000 0.218 18 A C 2.319 179.871 177.584 -0.054 0.000 1.163 18 A CA 1.471 53.468 52.037 -0.066 0.000 0.652 18 A CB -0.441 18.530 19.000 -0.049 0.000 0.808 18 A HN 0.305 nan 8.150 nan 0.000 0.449 19 A N 0.285 123.074 122.820 -0.052 0.000 1.855 19 A HA -0.040 4.260 4.320 -0.034 0.000 0.215 19 A C 2.068 179.621 177.584 -0.051 0.000 1.191 19 A CA 1.398 53.410 52.037 -0.042 0.000 0.613 19 A CB -0.626 18.353 19.000 -0.036 0.000 0.829 19 A HN 0.439 nan 8.150 nan 0.000 0.442 20 I N -0.735 119.791 120.570 -0.073 0.000 2.151 20 I HA -0.314 3.836 4.170 -0.034 0.000 0.243 20 I C 2.760 178.833 176.117 -0.072 0.000 1.080 20 I CA 1.878 63.125 61.300 -0.088 0.000 1.339 20 I CB -0.306 37.618 38.000 -0.127 0.000 1.039 20 I HN 0.372 nan 8.210 nan 0.000 0.409 21 R N 0.776 121.233 120.500 -0.073 0.000 2.091 21 R HA -0.196 4.124 4.340 -0.034 0.000 0.238 21 R C 2.479 178.752 176.300 -0.046 0.000 1.136 21 R CA 2.154 58.217 56.100 -0.062 0.000 0.959 21 R CB -0.157 30.101 30.300 -0.069 0.000 0.856 21 R HN 0.515 nan 8.270 nan 0.000 0.437 22 S N -0.613 115.063 115.700 -0.040 0.000 2.395 22 S HA -0.040 4.410 4.470 -0.034 0.000 0.225 22 S C 2.095 176.686 174.600 -0.016 0.000 1.027 22 S CA 0.919 59.101 58.200 -0.031 0.000 0.965 22 S CB -0.354 62.827 63.200 -0.030 0.000 0.812 22 S HN 0.127 nan 8.310 nan 0.000 0.482 23 V N 2.151 122.056 119.914 -0.016 0.000 2.287 23 V HA -0.156 3.944 4.120 -0.034 0.000 0.248 23 V C 2.665 178.765 176.094 0.009 0.000 1.053 23 V CA 1.748 64.049 62.300 0.001 0.000 1.027 23 V CB -0.990 30.828 31.823 -0.009 0.000 0.646 23 V HN 0.437 nan 8.190 nan 0.000 0.447 24 V N -0.101 119.806 119.914 -0.012 0.000 2.295 24 V HA -0.220 3.879 4.120 -0.034 0.000 0.246 24 V C 2.711 178.807 176.094 0.003 0.000 1.049 24 V CA 1.969 64.263 62.300 -0.010 0.000 1.024 24 V CB -0.761 31.042 31.823 -0.033 0.000 0.648 24 V HN 0.448 nan 8.190 nan 0.000 0.447 25 R N 0.065 120.561 120.500 -0.007 0.000 2.062 25 R HA -0.101 4.219 4.340 -0.034 0.000 0.229 25 R C 2.303 178.610 176.300 0.012 0.000 1.128 25 R CA 1.181 57.279 56.100 -0.002 0.000 0.960 25 R CB -0.593 29.692 30.300 -0.025 0.000 0.855 25 R HN 0.337 nan 8.270 nan 0.000 0.432 26 K N 1.436 121.840 120.400 0.006 0.000 2.020 26 K HA -0.100 4.199 4.320 -0.034 0.000 0.212 26 K C 1.943 178.608 176.600 0.107 0.000 1.050 26 K CA 1.971 58.276 56.287 0.030 0.000 0.929 26 K CB -0.666 31.867 32.500 0.054 0.000 0.714 26 K HN 0.134 nan 8.250 nan 0.000 0.443 27 A N 0.518 123.408 122.820 0.117 0.000 1.883 27 A HA -0.144 4.156 4.320 -0.034 0.000 0.217 27 A C 2.365 180.029 177.584 0.132 0.000 1.186 27 A CA 1.974 54.099 52.037 0.148 0.000 0.624 27 A CB -0.731 18.331 19.000 0.105 0.000 0.822 27 A HN 0.377 nan 8.150 nan 0.000 0.444 28 I N -2.187 118.432 120.570 0.082 0.000 2.315 28 I HA -0.232 3.917 4.170 -0.034 0.000 0.248 28 I C 2.408 178.551 176.117 0.043 0.000 1.117 28 I CA 1.483 62.818 61.300 0.058 0.000 1.404 28 I CB -0.376 37.646 38.000 0.037 0.000 1.071 28 I HN 0.556 nan 8.210 nan 0.000 0.419 29 Y N 1.051 121.285 120.300 -0.109 0.000 2.256 29 Y HA -0.283 4.247 4.550 -0.033 0.000 0.288 29 Y C 2.354 178.128 175.900 -0.210 0.000 1.155 29 Y CA 1.694 59.671 58.100 -0.204 0.000 1.203 29 Y CB -0.121 38.130 38.460 -0.347 0.000 0.980 29 Y HN 0.216 nan 8.280 nan 0.000 0.530 30 H N -0.403 118.683 119.070 0.026 0.000 2.539 30 H HA 0.216 4.752 4.556 -0.034 0.000 0.267 30 H C 1.911 177.214 175.328 -0.043 0.000 0.982 30 H CA 0.385 56.419 56.048 -0.022 0.000 1.146 30 H CB -0.179 29.624 29.762 0.067 0.000 1.382 30 H HN 0.518 nan 8.280 nan 0.000 0.577 31 G N 0.890 109.718 108.800 0.047 0.000 2.155 31 G HA2 -0.290 3.649 3.960 -0.034 0.000 0.257 31 G HA3 -0.290 3.649 3.960 -0.034 0.000 0.257 31 G C 0.340 175.276 174.900 0.061 0.000 0.983 31 G CA 0.590 45.707 45.100 0.028 0.000 0.676 31 G HN 0.261 nan 8.290 nan 0.000 0.528 32 V N -0.024 119.946 119.914 0.094 0.000 2.785 32 V HA 0.521 4.620 4.120 -0.034 0.000 0.300 32 V C 0.603 176.756 176.094 0.099 0.000 1.062 32 V CA -0.501 61.857 62.300 0.096 0.000 1.029 32 V CB 1.727 33.615 31.823 0.109 0.000 1.024 32 V HN 0.399 nan 8.190 nan 0.000 0.477 33 E N 1.163 121.438 120.200 0.125 0.000 2.204 33 E HA 0.598 4.928 4.350 -0.034 0.000 0.276 33 E C -1.379 175.334 176.600 0.189 0.000 0.974 33 E CA -0.563 55.925 56.400 0.147 0.000 0.815 33 E CB 2.165 32.000 29.700 0.226 0.000 1.119 33 E HN 0.443 nan 8.360 nan 0.000 0.393 34 V N 2.933 122.909 119.914 0.103 0.000 2.513 34 V HA 0.344 4.444 4.120 -0.034 0.000 0.299 34 V C -1.034 175.032 176.094 -0.047 0.000 1.035 34 V CA -0.815 61.542 62.300 0.095 0.000 0.889 34 V CB 0.697 32.538 31.823 0.029 0.000 0.988 34 V HN 0.599 nan 8.190 nan 0.000 0.440 35 Y N 1.383 121.697 120.300 0.023 0.000 2.429 35 Y HA 0.716 5.246 4.550 -0.034 0.000 0.342 35 Y C 0.750 176.637 175.900 -0.020 0.000 1.004 35 Y CA -0.457 57.654 58.100 0.017 0.000 1.075 35 Y CB 2.350 40.822 38.460 0.019 0.000 1.214 35 Y HN 0.757 nan 8.280 nan 0.000 0.455 36 G N 1.736 110.569 108.800 0.054 0.000 2.379 36 G HA2 0.545 4.485 3.960 -0.034 0.000 0.327 36 G HA3 0.545 4.485 3.960 -0.034 0.000 0.327 36 G C -1.535 173.337 174.900 -0.047 0.000 1.145 36 G CA -0.584 44.461 45.100 -0.091 0.000 0.905 36 G HN 0.437 nan 8.290 nan 0.000 0.466 37 V N 2.310 122.122 119.914 -0.171 0.000 2.398 37 V HA 0.346 4.446 4.120 -0.034 0.000 0.286 37 V C -0.879 175.095 176.094 -0.200 0.000 1.026 37 V CA -0.827 61.432 62.300 -0.067 0.000 0.868 37 V CB 0.657 32.433 31.823 -0.078 0.000 0.982 37 V HN 0.644 nan 8.190 nan 0.000 0.443 38 Y N 3.562 123.870 120.300 0.013 0.000 2.323 38 Y HA 0.482 5.011 4.550 -0.035 0.000 0.331 38 Y C 1.140 177.089 175.900 0.081 0.000 1.092 38 Y CA -0.262 57.855 58.100 0.027 0.000 1.150 38 Y CB 0.774 39.323 38.460 0.148 0.000 1.200 38 Y HN 0.772 nan 8.280 nan 0.000 0.472 39 H N 0.855 120.033 119.070 0.179 0.000 2.969 39 H HA -0.190 4.346 4.556 -0.033 0.000 0.269 39 H C 1.161 176.481 175.328 -0.014 0.000 1.230 39 H CA 0.435 56.538 56.048 0.090 0.000 1.123 39 H CB -1.358 28.449 29.762 0.076 0.000 1.289 39 H HN 1.088 nan 8.280 nan 0.000 0.364 40 G N -0.169 108.589 108.800 -0.070 0.000 2.614 40 G HA2 -0.448 3.492 3.960 -0.034 0.000 0.303 40 G HA3 -0.448 3.492 3.960 -0.034 0.000 0.303 40 G C 0.760 175.510 174.900 -0.250 0.000 1.270 40 G CA 1.071 46.024 45.100 -0.245 0.000 0.988 40 G HN 0.297 nan 8.290 nan 0.000 0.551 41 Y N 0.806 120.997 120.300 -0.181 0.000 2.207 41 Y HA 0.054 4.584 4.550 -0.033 0.000 0.287 41 Y C 3.363 179.156 175.900 -0.178 0.000 1.156 41 Y CA 2.397 60.276 58.100 -0.368 0.000 1.182 41 Y CB -1.194 36.915 38.460 -0.584 0.000 0.979 41 Y HN 0.706 nan 8.280 nan 0.000 0.521 42 A N -0.034 122.839 122.820 0.089 0.000 1.917 42 A HA -0.158 4.142 4.320 -0.034 0.000 0.219 42 A C 2.540 180.176 177.584 0.087 0.000 1.182 42 A CA 1.969 54.065 52.037 0.099 0.000 0.633 42 A CB -1.367 17.690 19.000 0.095 0.000 0.819 42 A HN 0.465 nan 8.150 nan 0.000 0.448 43 G N -1.333 107.529 108.800 0.103 0.000 2.880 43 G HA2 0.204 4.144 3.960 -0.034 0.000 0.209 43 G HA3 0.204 4.144 3.960 -0.034 0.000 0.209 43 G C 1.279 176.227 174.900 0.081 0.000 1.157 43 G CA 0.710 45.881 45.100 0.119 0.000 0.779 43 G HN 0.435 nan 8.290 nan 0.000 0.539 44 L N 0.506 121.755 121.223 0.044 0.000 2.044 44 L HA 0.219 4.538 4.340 -0.034 0.000 0.205 44 L C 2.536 179.449 176.870 0.072 0.000 1.075 44 L CA 1.393 56.249 54.840 0.027 0.000 0.747 44 L CB -0.354 41.694 42.059 -0.020 0.000 0.903 44 L HN 0.183 nan 8.230 nan 0.000 0.435 45 I N 0.009 120.642 120.570 0.104 0.000 2.179 45 I HA -0.268 3.881 4.170 -0.034 0.000 0.242 45 I C 2.404 178.573 176.117 0.087 0.000 1.088 45 I CA 1.307 62.681 61.300 0.123 0.000 1.357 45 I CB -0.531 37.561 38.000 0.154 0.000 1.051 45 I HN 0.363 nan 8.210 nan 0.000 0.409 46 A N 0.388 123.252 122.820 0.074 0.000 2.209 46 A HA 0.145 4.444 4.320 -0.034 0.000 0.212 46 A C 1.811 179.435 177.584 0.068 0.000 1.158 46 A CA 0.853 52.924 52.037 0.057 0.000 0.742 46 A CB -0.959 18.065 19.000 0.039 0.000 0.790 46 A HN 0.625 nan 8.150 nan 0.000 0.472 47 G N -0.401 108.447 108.800 0.080 0.000 2.246 47 G HA2 -0.297 3.642 3.960 -0.034 0.000 0.273 47 G HA3 -0.297 3.642 3.960 -0.034 0.000 0.273 47 G C 0.037 174.981 174.900 0.073 0.000 1.055 47 G CA 0.370 45.527 45.100 0.095 0.000 0.851 47 G HN 0.586 nan 8.290 nan 0.000 0.500 48 N N 0.279 119.028 118.700 0.082 0.000 3.103 48 N HA 0.415 5.135 4.740 -0.034 0.000 0.305 48 N C 0.258 175.863 175.510 0.158 0.000 1.232 48 N CA 0.116 53.236 53.050 0.117 0.000 1.190 48 N CB -0.017 38.584 38.487 0.190 0.000 1.461 48 N HN 0.487 nan 8.380 nan 0.000 0.538 49 I N 0.345 120.942 120.570 0.045 0.000 2.406 49 I HA 0.307 4.456 4.170 -0.034 0.000 0.290 49 I C -0.345 175.833 176.117 0.101 0.000 0.999 49 I CA -0.867 60.450 61.300 0.028 0.000 1.124 49 I CB 1.532 39.321 38.000 -0.352 0.000 1.289 49 I HN -0.104 nan 8.210 nan 0.000 0.441 50 K N 4.357 124.897 120.400 0.233 0.000 2.375 50 K HA 0.435 4.735 4.320 -0.034 0.000 0.249 50 K C -0.506 176.090 176.600 -0.007 0.000 0.942 50 K CA -1.100 55.277 56.287 0.149 0.000 0.806 50 K CB 2.872 35.424 32.500 0.088 0.000 1.227 50 K HN 0.535 nan 8.250 nan 0.000 0.430 51 K N 1.524 121.756 120.400 -0.280 0.000 2.326 51 K HA 0.273 4.572 4.320 -0.034 0.000 0.275 51 K C -0.625 175.779 176.600 -0.328 0.000 1.018 51 K CA -0.142 55.664 56.287 -0.801 0.000 0.962 51 K CB 0.297 32.355 32.500 -0.736 0.000 0.953 51 K HN 0.453 nan 8.250 nan 0.000 0.475 52 L N 4.277 125.319 121.223 -0.301 0.000 2.313 52 L HA 0.309 4.629 4.340 -0.034 0.000 0.283 52 L C 0.150 176.947 176.870 -0.121 0.000 1.013 52 L CA -0.691 54.067 54.840 -0.137 0.000 0.816 52 L CB 1.605 43.605 42.059 -0.098 0.000 1.236 52 L HN 0.572 nan 8.230 nan 0.000 0.419 53 E N 1.638 121.792 120.200 -0.077 0.000 2.250 53 E HA 0.107 4.437 4.350 -0.034 0.000 0.269 53 E C 0.806 177.385 176.600 -0.035 0.000 1.018 53 E CA -0.441 55.928 56.400 -0.052 0.000 0.873 53 E CB 2.668 32.345 29.700 -0.038 0.000 1.134 53 E HN 0.331 nan 8.360 nan 0.000 0.403 54 V N 2.681 122.581 119.914 -0.023 0.000 2.313 54 V HA -0.271 3.828 4.120 -0.034 0.000 0.253 54 V C 1.642 177.725 176.094 -0.017 0.000 1.070 54 V CA 2.872 65.163 62.300 -0.015 0.000 1.057 54 V CB -0.457 31.363 31.823 -0.005 0.000 0.653 54 V HN 0.860 nan 8.190 nan 0.000 0.450 55 G N -2.091 106.700 108.800 -0.016 0.000 2.880 55 G HA2 -0.087 3.852 3.960 -0.034 0.000 0.209 55 G HA3 -0.087 3.852 3.960 -0.034 0.000 0.209 55 G C 0.932 175.821 174.900 -0.018 0.000 1.157 55 G CA 0.616 45.707 45.100 -0.014 0.000 0.779 55 G HN 0.591 nan 8.290 nan 0.000 0.539 56 D N -0.083 120.303 120.400 -0.023 0.000 2.312 56 D HA -0.027 4.593 4.640 -0.034 0.000 0.211 56 D C 2.453 178.731 176.300 -0.036 0.000 0.964 56 D CA 0.917 54.903 54.000 -0.023 0.000 0.877 56 D CB 0.372 41.159 40.800 -0.021 0.000 0.924 56 D HN 0.330 nan 8.370 nan 0.000 0.515 57 V N -2.901 116.988 119.914 -0.042 0.000 3.483 57 V HA 0.445 4.545 4.120 -0.034 0.000 0.301 57 V C 0.997 177.057 176.094 -0.055 0.000 1.389 57 V CA -0.307 61.958 62.300 -0.058 0.000 1.101 57 V CB 0.032 31.818 31.823 -0.061 0.000 0.971 57 V HN -0.025 nan 8.190 nan 0.000 0.434 58 G N -0.091 108.687 108.800 -0.037 0.000 2.467 58 G HA2 0.402 4.342 3.960 -0.034 0.000 0.257 58 G HA3 0.402 4.342 3.960 -0.034 0.000 0.257 58 G C 0.104 174.986 174.900 -0.031 0.000 1.227 58 G CA 0.488 45.573 45.100 -0.024 0.000 0.835 58 G HN 0.490 nan 8.290 nan 0.000 0.556 59 D N -1.079 119.311 120.400 -0.016 0.000 2.837 59 D HA -0.216 4.403 4.640 -0.034 0.000 0.230 59 D C 1.301 177.493 176.300 -0.180 0.000 1.152 59 D CA 1.515 55.515 54.000 0.001 0.000 0.736 59 D CB -0.931 39.905 40.800 0.060 0.000 1.084 59 D HN 0.593 nan 8.370 nan 0.000 0.429 60 I N -4.298 116.114 120.570 -0.262 0.000 4.456 60 I HA 0.259 4.409 4.170 -0.034 0.000 0.329 60 I C 1.929 177.803 176.117 -0.404 0.000 1.313 60 I CA -0.586 60.516 61.300 -0.331 0.000 1.205 60 I CB -0.134 37.752 38.000 -0.191 0.000 1.179 60 I HN 0.066 nan 8.210 nan 0.000 0.419 61 I N 3.199 123.575 120.570 -0.324 0.000 2.145 61 I HA -0.373 3.777 4.170 -0.034 0.000 0.244 61 I C 2.541 178.539 176.117 -0.197 0.000 1.075 61 I CA 2.537 63.721 61.300 -0.194 0.000 1.332 61 I CB -0.156 37.803 38.000 -0.069 0.000 1.033 61 I HN 0.585 nan 8.210 nan 0.000 0.410 62 H N -0.047 119.007 119.070 -0.027 0.000 2.547 62 H HA 0.198 4.733 4.556 -0.035 0.000 0.266 62 H C 0.460 175.771 175.328 -0.029 0.000 0.988 62 H CA -0.296 55.737 56.048 -0.026 0.000 1.147 62 H CB -0.382 29.366 29.762 -0.023 0.000 1.365 62 H HN 0.132 nan 8.280 nan 0.000 0.589 63 R N 1.250 121.613 120.500 -0.228 0.000 2.457 63 R HA 0.403 4.722 4.340 -0.034 0.000 0.284 63 R C 0.647 176.904 176.300 -0.072 0.000 1.024 63 R CA -0.081 55.962 56.100 -0.096 0.000 1.025 63 R CB 1.125 31.329 30.300 -0.159 0.000 1.063 63 R HN 0.410 nan 8.270 nan 0.000 0.493 64 G N -0.268 108.509 108.800 -0.039 0.000 2.588 64 G HA2 0.437 4.377 3.960 -0.034 0.000 0.281 64 G HA3 0.437 4.377 3.960 -0.034 0.000 0.281 64 G C 0.230 175.096 174.900 -0.056 0.000 1.236 64 G CA 0.117 45.194 45.100 -0.038 0.000 0.969 64 G HN 0.731 nan 8.290 nan 0.000 0.504 65 G N -1.614 107.156 108.800 -0.049 0.000 2.641 65 G HA2 0.156 4.095 3.960 -0.034 0.000 0.254 65 G HA3 0.156 4.095 3.960 -0.034 0.000 0.254 65 G C 0.202 175.039 174.900 -0.106 0.000 1.315 65 G CA 0.576 45.639 45.100 -0.062 0.000 0.907 65 G HN 1.708 nan 8.290 nan 0.000 0.572 66 T N -0.554 113.910 114.554 -0.150 0.000 2.879 66 T HA 0.544 4.873 4.350 -0.034 0.000 0.290 66 T C 1.678 176.163 174.700 -0.358 0.000 0.993 66 T CA 0.236 62.205 62.100 -0.217 0.000 0.975 66 T CB 0.759 69.510 68.868 -0.195 0.000 0.981 66 T HN 1.507 nan 8.240 nan 0.000 0.439 67 I N 3.250 123.614 120.570 -0.343 0.000 2.916 67 I HA 0.112 4.262 4.170 -0.034 0.000 0.267 67 I C 1.033 176.800 176.117 -0.584 0.000 1.263 67 I CA 1.170 62.214 61.300 -0.427 0.000 1.471 67 I CB -0.213 37.642 38.000 -0.240 0.000 1.089 67 I HN 0.533 nan 8.210 nan 0.000 0.468 68 L N -0.372 120.515 121.223 -0.561 0.000 2.585 68 L HA 0.267 4.587 4.340 -0.034 0.000 0.226 68 L C -0.091 176.520 176.870 -0.432 0.000 1.113 68 L CA -0.268 54.185 54.840 -0.644 0.000 0.876 68 L CB -0.467 41.196 42.059 -0.660 0.000 1.072 68 L HN 0.181 nan 8.230 nan 0.000 0.468 69 Y N -1.214 118.940 120.300 -0.245 0.000 2.499 69 Y HA -0.274 4.256 4.550 -0.034 0.000 0.044 69 Y C 0.325 176.081 175.900 -0.240 0.000 1.695 69 Y CA 0.548 58.486 58.100 -0.270 0.000 1.424 69 Y CB -1.043 37.087 38.460 -0.548 0.000 2.069 69 Y HN 0.087 nan 8.280 nan 0.000 0.253 70 T N -0.172 114.404 114.554 0.037 0.000 2.932 70 T HA 0.892 5.222 4.350 -0.034 0.000 0.318 70 T C -1.464 173.286 174.700 0.084 0.000 1.265 70 T CA 0.133 62.237 62.100 0.006 0.000 1.036 70 T CB 1.403 70.258 68.868 -0.022 0.000 1.209 70 T HN 1.636 nan 8.240 nan 0.000 0.484 71 A N 2.713 125.574 122.820 0.068 0.000 2.606 71 A HA 0.874 5.174 4.320 -0.034 0.000 0.293 71 A C -1.478 176.152 177.584 0.078 0.000 1.082 71 A CA -0.864 51.232 52.037 0.098 0.000 0.685 71 A CB 1.638 20.730 19.000 0.153 0.000 1.284 71 A HN 0.622 nan 8.150 nan 0.000 0.408 72 R N 0.020 120.570 120.500 0.083 0.000 2.202 72 R HA 0.473 4.793 4.340 -0.034 0.000 0.334 72 R C -0.972 175.393 176.300 0.108 0.000 1.036 72 R CA -0.829 55.327 56.100 0.093 0.000 0.878 72 R CB 0.456 30.801 30.300 0.075 0.000 1.067 72 R HN 0.640 nan 8.270 nan 0.000 0.457 73 C N 7.375 126.763 119.300 0.148 0.000 2.409 73 C HA 0.470 4.909 4.460 -0.034 0.000 0.297 73 C C -1.510 173.582 174.990 0.171 0.000 1.083 73 C CA -1.829 57.286 59.018 0.163 0.000 1.515 73 C CB 0.513 28.376 27.740 0.205 0.000 1.869 73 C HN 0.654 nan 8.230 nan 0.000 0.413 74 P HA 0.067 nan 4.420 nan 0.000 0.245 74 P C 0.777 178.133 177.300 0.093 0.000 1.212 74 P CA 0.892 64.052 63.100 0.100 0.000 0.774 74 P CB 0.257 32.001 31.700 0.072 0.000 0.999 75 E N -1.941 118.328 120.200 0.115 0.000 2.474 75 E HA 0.101 4.430 4.350 -0.034 0.000 0.194 75 E C 0.930 177.601 176.600 0.119 0.000 1.041 75 E CA 0.100 56.557 56.400 0.095 0.000 0.874 75 E CB -0.522 29.236 29.700 0.096 0.000 0.914 75 E HN 0.125 nan 8.360 nan 0.000 0.498 76 F N 0.640 120.584 119.950 -0.011 0.000 2.776 76 F HA 0.112 4.619 4.527 -0.033 0.000 0.300 76 F C 1.395 177.145 175.800 -0.082 0.000 1.116 76 F CA 0.549 58.509 58.000 -0.066 0.000 1.375 76 F CB 0.463 39.382 39.000 -0.136 0.000 1.109 76 F HN -0.132 nan 8.300 nan 0.000 0.585 77 K N -0.360 120.033 120.400 -0.012 0.000 2.228 77 K HA 0.037 4.337 4.320 -0.034 0.000 0.202 77 K C 0.795 177.339 176.600 -0.094 0.000 1.051 77 K CA 0.520 56.779 56.287 -0.047 0.000 0.960 77 K CB -0.653 31.854 32.500 0.012 0.000 0.743 77 K HN 0.075 nan 8.250 nan 0.000 0.458 78 T N 2.014 116.512 114.554 -0.094 0.000 2.919 78 T HA 0.041 4.370 4.350 -0.034 0.000 0.302 78 T C 1.041 175.653 174.700 -0.148 0.000 1.031 78 T CA -0.099 61.948 62.100 -0.088 0.000 1.127 78 T CB 1.233 70.070 68.868 -0.051 0.000 0.952 78 T HN 0.065 nan 8.240 nan 0.000 0.540 79 E N 1.860 121.996 120.200 -0.107 0.000 2.023 79 E HA -0.156 4.173 4.350 -0.034 0.000 0.196 79 E C 2.249 178.749 176.600 -0.166 0.000 1.003 79 E CA 1.327 57.652 56.400 -0.125 0.000 0.809 79 E CB -0.036 29.617 29.700 -0.079 0.000 0.755 79 E HN 0.594 nan 8.360 nan 0.000 0.449 80 E N -0.022 120.112 120.200 -0.111 0.000 2.086 80 E HA -0.226 4.104 4.350 -0.034 0.000 0.200 80 E C 2.234 178.778 176.600 -0.094 0.000 1.012 80 E CA 1.428 57.776 56.400 -0.087 0.000 0.812 80 E CB -0.980 28.691 29.700 -0.048 0.000 0.743 80 E HN 0.401 nan 8.360 nan 0.000 0.453 81 G N 1.470 110.209 108.800 -0.102 0.000 2.480 81 G HA2 -0.338 3.601 3.960 -0.034 0.000 0.216 81 G HA3 -0.338 3.601 3.960 -0.034 0.000 0.216 81 G C 1.558 176.342 174.900 -0.193 0.000 1.200 81 G CA 1.089 46.143 45.100 -0.076 0.000 0.782 81 G HN 0.303 nan 8.290 nan 0.000 0.554 82 Q N 0.026 119.534 119.800 -0.487 0.000 2.291 82 Q HA -0.006 4.313 4.340 -0.034 0.000 0.206 82 Q C 2.504 178.341 176.000 -0.271 0.000 0.976 82 Q CA 1.155 56.590 55.803 -0.614 0.000 0.875 82 Q CB -0.039 28.360 28.738 -0.566 0.000 0.927 82 Q HN 0.446 nan 8.270 nan 0.000 0.450 83 K N 0.721 120.983 120.400 -0.230 0.000 2.007 83 K HA -0.100 4.200 4.320 -0.034 0.000 0.206 83 K C 1.988 178.549 176.600 -0.065 0.000 1.047 83 K CA 0.945 57.133 56.287 -0.165 0.000 0.937 83 K CB -0.022 32.390 32.500 -0.147 0.000 0.718 83 K HN -0.024 nan 8.250 nan 0.000 0.438 84 K N 0.308 120.690 120.400 -0.030 0.000 2.063 84 K HA -0.154 4.145 4.320 -0.034 0.000 0.208 84 K C 2.108 178.743 176.600 0.058 0.000 1.048 84 K CA 1.703 58.002 56.287 0.020 0.000 0.928 84 K CB -0.246 32.277 32.500 0.038 0.000 0.713 84 K HN 0.290 nan 8.250 nan 0.000 0.442 85 G N 0.894 109.764 108.800 0.116 0.000 2.394 85 G HA2 -0.189 3.751 3.960 -0.034 0.000 0.215 85 G HA3 -0.189 3.751 3.960 -0.034 0.000 0.215 85 G C 1.473 176.400 174.900 0.046 0.000 1.165 85 G CA 0.582 45.788 45.100 0.178 0.000 0.784 85 G HN 0.236 nan 8.290 nan 0.000 0.535 86 I N 0.352 120.924 120.570 0.002 0.000 2.361 86 I HA -0.141 4.008 4.170 -0.034 0.000 0.251 86 I C 2.647 178.723 176.117 -0.069 0.000 1.133 86 I CA 1.157 62.391 61.300 -0.110 0.000 1.413 86 I CB -0.066 37.911 38.000 -0.039 0.000 1.073 86 I HN 0.269 nan 8.210 nan 0.000 0.424 87 E N 0.283 120.476 120.200 -0.012 0.000 2.072 87 E HA -0.233 4.096 4.350 -0.034 0.000 0.191 87 E C 2.209 178.828 176.600 0.031 0.000 0.985 87 E CA 0.919 57.328 56.400 0.015 0.000 0.801 87 E CB 0.166 29.875 29.700 0.015 0.000 0.750 87 E HN 0.415 nan 8.360 nan 0.000 0.452 88 Q N 0.120 119.943 119.800 0.039 0.000 2.124 88 Q HA -0.147 4.173 4.340 -0.034 0.000 0.202 88 Q C 2.393 178.462 176.000 0.115 0.000 0.977 88 Q CA 0.872 56.734 55.803 0.099 0.000 0.850 88 Q CB -0.154 28.641 28.738 0.095 0.000 0.901 88 Q HN 0.389 nan 8.270 nan 0.000 0.429 89 L N 0.454 121.665 121.223 -0.021 0.000 2.027 89 L HA -0.195 4.124 4.340 -0.034 0.000 0.206 89 L C 2.432 179.345 176.870 0.072 0.000 1.074 89 L CA 1.308 56.110 54.840 -0.063 0.000 0.745 89 L CB -0.261 41.529 42.059 -0.447 0.000 0.898 89 L HN 0.142 nan 8.230 nan 0.000 0.433 90 K N 0.023 120.476 120.400 0.088 0.000 2.057 90 K HA -0.226 4.073 4.320 -0.034 0.000 0.206 90 K C 2.121 178.755 176.600 0.057 0.000 1.050 90 K CA 1.292 57.656 56.287 0.128 0.000 0.935 90 K CB -0.137 32.445 32.500 0.136 0.000 0.715 90 K HN 0.126 nan 8.250 nan 0.000 0.439 91 K N 0.611 121.031 120.400 0.032 0.000 2.113 91 K HA -0.218 4.081 4.320 -0.034 0.000 0.208 91 K C 1.383 177.888 176.600 -0.159 0.000 1.047 91 K CA 1.763 58.015 56.287 -0.058 0.000 0.928 91 K CB -0.062 32.400 32.500 -0.062 0.000 0.716 91 K HN 0.287 nan 8.250 nan 0.000 0.446 92 H N -1.686 117.355 119.070 -0.048 0.000 2.553 92 H HA 0.195 4.731 4.556 -0.034 0.000 0.265 92 H C 0.846 176.067 175.328 -0.177 0.000 0.964 92 H CA 0.773 56.745 56.048 -0.126 0.000 1.156 92 H CB 0.955 30.612 29.762 -0.174 0.000 1.411 92 H HN 0.518 nan 8.280 nan 0.000 0.558 93 G N 0.821 109.625 108.800 0.006 0.000 2.160 93 G HA2 -0.282 3.657 3.960 -0.034 0.000 0.244 93 G HA3 -0.282 3.657 3.960 -0.034 0.000 0.244 93 G C -0.083 174.829 174.900 0.020 0.000 1.022 93 G CA 0.109 45.212 45.100 0.005 0.000 0.741 93 G HN 0.303 nan 8.290 nan 0.000 0.508 94 I N 0.351 120.962 120.570 0.069 0.000 2.352 94 I HA 0.276 4.426 4.170 -0.034 0.000 0.290 94 I C 1.428 177.757 176.117 0.354 0.000 1.036 94 I CA -0.279 61.096 61.300 0.125 0.000 1.336 94 I CB 1.358 39.410 38.000 0.087 0.000 1.407 94 I HN 0.222 nan 8.210 nan 0.000 0.497 95 Q N 4.110 124.053 119.800 0.239 0.000 2.349 95 Q HA 0.262 4.582 4.340 -0.034 0.000 0.209 95 Q C 0.879 176.949 176.000 0.116 0.000 0.920 95 Q CA 0.082 55.956 55.803 0.118 0.000 0.901 95 Q CB 0.505 29.238 28.738 -0.008 0.000 1.021 95 Q HN 0.838 nan 8.270 nan 0.000 0.519 96 G N 0.154 109.085 108.800 0.218 0.000 2.605 96 G HA2 0.643 4.582 3.960 -0.034 0.000 0.296 96 G HA3 0.643 4.582 3.960 -0.034 0.000 0.296 96 G C -1.979 173.062 174.900 0.235 0.000 1.304 96 G CA -0.444 44.776 45.100 0.201 0.000 0.941 96 G HN -0.022 nan 8.290 nan 0.000 0.475 97 L N 0.590 121.932 121.223 0.198 0.000 2.470 97 L HA 0.564 4.883 4.340 -0.034 0.000 0.268 97 L C -0.633 176.286 176.870 0.081 0.000 0.964 97 L CA -0.567 54.356 54.840 0.139 0.000 0.839 97 L CB 2.333 44.490 42.059 0.163 0.000 1.276 97 L HN 0.345 nan 8.230 nan 0.000 0.403 98 V N 5.134 125.074 119.914 0.044 0.000 2.394 98 V HA 0.539 4.638 4.120 -0.034 0.000 0.282 98 V C -0.376 175.713 176.094 -0.008 0.000 1.031 98 V CA -0.667 61.642 62.300 0.015 0.000 0.881 98 V CB 1.673 33.500 31.823 0.006 0.000 0.982 98 V HN 0.441 nan 8.190 nan 0.000 0.451 99 V N 6.797 126.710 119.914 -0.002 0.000 2.378 99 V HA 0.480 4.580 4.120 -0.034 0.000 0.288 99 V C -0.202 175.905 176.094 0.021 0.000 1.016 99 V CA -0.364 61.927 62.300 -0.014 0.000 0.840 99 V CB 1.641 33.490 31.823 0.042 0.000 0.994 99 V HN 0.692 nan 8.190 nan 0.000 0.431 100 I N 4.856 125.420 120.570 -0.010 0.000 2.321 100 I HA 0.824 4.973 4.170 -0.034 0.000 0.291 100 I C 0.799 176.932 176.117 0.027 0.000 0.998 100 I CA 0.410 61.725 61.300 0.025 0.000 1.227 100 I CB 1.344 39.329 38.000 -0.025 0.000 1.368 100 I HN 0.815 nan 8.210 nan 0.000 0.466 101 G N 3.566 112.420 108.800 0.089 0.000 2.336 101 G HA2 0.439 4.379 3.960 -0.034 0.000 0.286 101 G HA3 0.439 4.379 3.960 -0.034 0.000 0.286 101 G C -0.598 174.272 174.900 -0.050 0.000 1.269 101 G CA -0.227 44.888 45.100 0.024 0.000 0.873 101 G HN 0.756 nan 8.290 nan 0.000 0.494 102 G N -0.981 107.766 108.800 -0.090 0.000 2.516 102 G HA2 0.428 4.368 3.960 -0.034 0.000 0.276 102 G HA3 0.428 4.368 3.960 -0.034 0.000 0.276 102 G C 0.861 175.562 174.900 -0.332 0.000 1.390 102 G CA 1.042 46.025 45.100 -0.194 0.000 1.050 102 G HN 0.941 nan 8.290 nan 0.000 0.519 103 D N -1.637 118.597 120.400 -0.276 0.000 2.149 103 D HA 0.005 4.624 4.640 -0.034 0.000 0.201 103 D C 2.230 178.531 176.300 0.002 0.000 0.972 103 D CA 1.377 55.243 54.000 -0.222 0.000 0.835 103 D CB -0.822 39.887 40.800 -0.151 0.000 0.966 103 D HN 0.466 nan 8.370 nan 0.000 0.476 104 G N 0.278 109.093 108.800 0.026 0.000 2.469 104 G HA2 -0.369 3.570 3.960 -0.034 0.000 0.219 104 G HA3 -0.369 3.570 3.960 -0.034 0.000 0.219 104 G C 1.739 176.750 174.900 0.184 0.000 1.150 104 G CA 1.580 46.738 45.100 0.097 0.000 0.763 104 G HN 0.470 nan 8.290 nan 0.000 0.561 105 S N -0.754 115.069 115.700 0.204 0.000 2.368 105 S HA -0.110 4.340 4.470 -0.034 0.000 0.224 105 S C 2.234 177.099 174.600 0.441 0.000 1.029 105 S CA 1.262 59.675 58.200 0.356 0.000 0.988 105 S CB -0.481 62.842 63.200 0.205 0.000 0.838 105 S HN 0.356 nan 8.310 nan 0.000 0.462 106 Y N 2.277 122.664 120.300 0.145 0.000 2.256 106 Y HA 0.006 4.535 4.550 -0.034 0.000 0.288 106 Y C 2.812 178.783 175.900 0.118 0.000 1.155 106 Y CA 0.887 59.059 58.100 0.121 0.000 1.203 106 Y CB -0.915 37.594 38.460 0.081 0.000 0.980 106 Y HN 0.399 nan 8.280 nan 0.000 0.530 107 Q N -0.965 118.998 119.800 0.272 0.000 2.181 107 Q HA -0.126 4.194 4.340 -0.034 0.000 0.205 107 Q C 2.510 178.588 176.000 0.129 0.000 0.980 107 Q CA 1.463 57.363 55.803 0.163 0.000 0.862 107 Q CB -0.660 28.151 28.738 0.122 0.000 0.905 107 Q HN 0.572 nan 8.270 nan 0.000 0.429 108 G N 0.120 109.017 108.800 0.161 0.000 2.494 108 G HA2 0.022 3.962 3.960 -0.034 0.000 0.216 108 G HA3 0.022 3.962 3.960 -0.034 0.000 0.216 108 G C 1.503 176.530 174.900 0.212 0.000 1.140 108 G CA 0.662 45.823 45.100 0.103 0.000 0.801 108 G HN 0.401 nan 8.290 nan 0.000 0.536 109 A N 0.515 123.485 122.820 0.250 0.000 1.929 109 A HA 0.042 4.341 4.320 -0.034 0.000 0.216 109 A C 2.309 179.967 177.584 0.124 0.000 1.176 109 A CA 2.189 54.349 52.037 0.205 0.000 0.628 109 A CB -0.437 18.646 19.000 0.139 0.000 0.816 109 A HN 0.272 nan 8.150 nan 0.000 0.444 110 K N 0.009 120.465 120.400 0.092 0.000 1.985 110 K HA -0.105 4.194 4.320 -0.034 0.000 0.210 110 K C 2.132 178.733 176.600 0.000 0.000 1.047 110 K CA 1.691 58.002 56.287 0.041 0.000 0.932 110 K CB -0.532 31.993 32.500 0.042 0.000 0.716 110 K HN 0.499 nan 8.250 nan 0.000 0.439 111 K N 0.704 121.095 120.400 -0.014 0.000 2.160 111 K HA -0.025 4.275 4.320 -0.034 0.000 0.206 111 K C 2.167 178.699 176.600 -0.114 0.000 1.047 111 K CA 1.401 57.619 56.287 -0.116 0.000 0.930 111 K CB -0.507 31.928 32.500 -0.107 0.000 0.720 111 K HN 0.327 nan 8.250 nan 0.000 0.450 112 L N 0.995 122.262 121.223 0.074 0.000 2.109 112 L HA -0.127 4.193 4.340 -0.034 0.000 0.207 112 L C 2.347 179.327 176.870 0.184 0.000 1.086 112 L CA 1.576 56.536 54.840 0.200 0.000 0.760 112 L CB -0.750 41.484 42.059 0.291 0.000 0.910 112 L HN 0.312 nan 8.230 nan 0.000 0.437 113 T N -3.147 111.466 114.554 0.098 0.000 2.812 113 T HA -0.164 4.166 4.350 -0.034 0.000 0.264 113 T C 1.573 176.277 174.700 0.007 0.000 1.042 113 T CA 0.838 62.978 62.100 0.068 0.000 1.140 113 T CB -0.313 68.580 68.868 0.041 0.000 0.870 113 T HN 0.296 nan 8.240 nan 0.000 0.445 114 E N 0.985 121.138 120.200 -0.079 0.000 2.097 114 E HA -0.183 4.146 4.350 -0.034 0.000 0.196 114 E C 1.641 178.146 176.600 -0.159 0.000 1.000 114 E CA 1.302 57.608 56.400 -0.157 0.000 0.804 114 E CB -0.204 29.334 29.700 -0.270 0.000 0.740 114 E HN 0.679 nan 8.360 nan 0.000 0.454 115 H N -1.189 117.917 119.070 0.060 0.000 2.538 115 H HA 0.229 4.764 4.556 -0.034 0.000 0.286 115 H C 1.186 176.584 175.328 0.117 0.000 1.035 115 H CA 0.732 56.824 56.048 0.073 0.000 1.169 115 H CB 0.699 30.502 29.762 0.069 0.000 1.417 115 H HN 0.362 nan 8.280 nan 0.000 0.567 116 G N 0.758 109.648 108.800 0.150 0.000 2.175 116 G HA2 -0.264 3.676 3.960 -0.034 0.000 0.244 116 G HA3 -0.264 3.676 3.960 -0.034 0.000 0.244 116 G C -0.178 174.703 174.900 -0.033 0.000 0.982 116 G CA -0.442 44.700 45.100 0.069 0.000 0.641 116 G HN 0.282 nan 8.290 nan 0.000 0.527 117 F N 2.883 122.875 119.950 0.070 0.000 2.334 117 F HA 0.483 4.989 4.527 -0.034 0.000 0.367 117 F C -1.783 174.049 175.800 0.053 0.000 1.115 117 F CA -2.413 55.630 58.000 0.071 0.000 1.116 117 F CB 1.683 40.747 39.000 0.106 0.000 1.230 117 F HN -0.146 nan 8.300 nan 0.000 0.484 118 P HA 0.059 nan 4.420 nan 0.000 0.263 118 P C -0.875 176.500 177.300 0.126 0.000 1.195 118 P CA 0.058 63.182 63.100 0.039 0.000 0.762 118 P CB 0.407 32.089 31.700 -0.031 0.000 0.799 119 C N 3.312 122.671 119.300 0.099 0.000 2.797 119 C HA 0.618 5.058 4.460 -0.034 0.000 0.306 119 C C -0.217 174.781 174.990 0.014 0.000 1.207 119 C CA -0.491 58.579 59.018 0.087 0.000 1.507 119 C CB 2.072 29.877 27.740 0.110 0.000 2.028 119 C HN 0.313 nan 8.230 nan 0.000 0.475 120 V N 1.717 121.626 119.914 -0.008 0.000 2.638 120 V HA 0.797 4.896 4.120 -0.034 0.000 0.306 120 V C 0.440 176.471 176.094 -0.105 0.000 1.052 120 V CA -0.152 62.107 62.300 -0.069 0.000 0.885 120 V CB 1.900 33.698 31.823 -0.043 0.000 0.999 120 V HN 1.128 nan 8.190 nan 0.000 0.424 121 G N 2.516 111.161 108.800 -0.258 0.000 2.367 121 G HA2 0.592 4.532 3.960 -0.034 0.000 0.314 121 G HA3 0.592 4.532 3.960 -0.034 0.000 0.314 121 G C -1.069 173.741 174.900 -0.151 0.000 1.130 121 G CA -0.428 44.446 45.100 -0.377 0.000 0.864 121 G HN 0.553 nan 8.290 nan 0.000 0.486 122 V N 4.344 124.315 119.914 0.097 0.000 2.444 122 V HA 0.376 4.476 4.120 -0.034 0.000 0.294 122 V C -2.027 174.231 176.094 0.272 0.000 1.022 122 V CA -1.616 60.769 62.300 0.142 0.000 0.850 122 V CB 2.425 34.283 31.823 0.058 0.000 0.992 122 V HN 0.700 nan 8.190 nan 0.000 0.426 123 P HA 0.224 nan 4.420 nan 0.000 0.274 123 P C 0.007 177.340 177.300 0.056 0.000 1.291 123 P CA 0.252 63.440 63.100 0.148 0.000 0.815 123 P CB 1.003 32.781 31.700 0.130 0.000 0.897 124 G N 1.760 110.570 108.800 0.016 0.000 2.814 124 G HA2 0.515 4.455 3.960 -0.034 0.000 0.300 124 G HA3 0.515 4.455 3.960 -0.034 0.000 0.300 124 G C -0.960 173.921 174.900 -0.031 0.000 1.406 124 G CA -0.373 44.726 45.100 -0.002 0.000 1.041 124 G HN 0.528 nan 8.290 nan 0.000 0.532 125 T N 1.090 115.629 114.554 -0.026 0.000 2.886 125 T HA 0.312 4.642 4.350 -0.034 0.000 0.330 125 T C 0.943 175.646 174.700 0.004 0.000 1.488 125 T CA -0.325 61.754 62.100 -0.035 0.000 1.054 125 T CB 1.108 69.929 68.868 -0.078 0.000 1.348 125 T HN 0.747 nan 8.240 nan 0.000 0.489 126 I N -0.000 120.575 120.570 0.008 0.000 3.603 126 I HA 0.346 4.496 4.170 -0.034 0.000 0.297 126 I C 1.255 177.447 176.117 0.125 0.000 1.269 126 I CA 0.462 61.795 61.300 0.055 0.000 1.361 126 I CB 0.003 38.004 38.000 0.002 0.000 1.063 126 I HN 0.370 nan 8.210 nan 0.000 0.448 127 D N 1.655 122.075 120.400 0.035 0.000 2.178 127 D HA -0.175 4.445 4.640 -0.034 0.000 0.202 127 D C 0.990 177.237 176.300 -0.089 0.000 0.974 127 D CA 1.185 55.181 54.000 -0.006 0.000 0.841 127 D CB -0.319 40.431 40.800 -0.084 0.000 0.953 127 D HN 0.478 nan 8.370 nan 0.000 0.478 128 N N 0.635 119.232 118.700 -0.172 0.000 2.850 128 N HA -0.167 4.552 4.740 -0.034 0.000 0.249 128 N C -1.117 174.062 175.510 -0.552 0.000 1.060 128 N CA 1.035 53.838 53.050 -0.411 0.000 0.825 128 N CB -0.992 36.956 38.487 -0.898 0.000 1.132 128 N HN 0.287 nan 8.380 nan 0.000 0.564 129 D N 0.485 120.591 120.400 -0.490 0.000 2.973 129 D HA 0.298 4.917 4.640 -0.034 0.000 0.263 129 D C -0.001 176.105 176.300 -0.322 0.000 1.266 129 D CA -0.077 53.558 54.000 -0.608 0.000 0.975 129 D CB -0.651 39.899 40.800 -0.418 0.000 1.032 129 D HN 0.441 nan 8.370 nan 0.000 0.510 130 I N 0.849 121.261 120.570 -0.265 0.000 2.534 130 I HA 0.288 4.437 4.170 -0.034 0.000 0.288 130 I C -2.507 173.580 176.117 -0.051 0.000 1.077 130 I CA -2.347 58.852 61.300 -0.169 0.000 1.051 130 I CB 2.834 40.697 38.000 -0.229 0.000 1.234 130 I HN -0.108 nan 8.210 nan 0.000 0.425 131 P HA 0.309 nan 4.420 nan 0.000 0.278 131 P C 0.678 178.028 177.300 0.084 0.000 1.238 131 P CA 0.187 63.310 63.100 0.038 0.000 0.794 131 P CB 1.016 32.733 31.700 0.029 0.000 0.955 132 G N -0.088 108.731 108.800 0.033 0.000 2.194 132 G HA2 -0.177 3.762 3.960 -0.034 0.000 0.236 132 G HA3 -0.177 3.762 3.960 -0.034 0.000 0.236 132 G C 0.219 175.249 174.900 0.216 0.000 0.987 132 G CA 0.318 45.504 45.100 0.143 0.000 0.635 132 G HN 0.857 nan 8.290 nan 0.000 0.520 133 T N -0.323 114.290 114.554 0.099 0.000 2.916 133 T HA 0.533 4.862 4.350 -0.034 0.000 0.298 133 T C 0.531 175.191 174.700 -0.066 0.000 1.031 133 T CA 0.166 62.297 62.100 0.051 0.000 0.993 133 T CB 1.387 70.300 68.868 0.075 0.000 1.045 133 T HN -0.049 nan 8.240 nan 0.000 0.454 134 D N 2.287 122.589 120.400 -0.163 0.000 2.123 134 D HA 0.106 4.725 4.640 -0.034 0.000 0.200 134 D C 0.094 175.900 176.300 -0.823 0.000 0.976 134 D CA 1.414 55.110 54.000 -0.506 0.000 0.831 134 D CB 0.166 40.571 40.800 -0.658 0.000 0.974 134 D HN 0.502 nan 8.370 nan 0.000 0.469 135 F N -0.044 119.863 119.950 -0.073 0.000 2.529 135 F HA 0.280 4.789 4.527 -0.029 0.000 0.320 135 F C 0.515 176.272 175.800 -0.071 0.000 1.118 135 F CA -1.146 56.780 58.000 -0.123 0.000 0.915 135 F CB 1.923 40.907 39.000 -0.026 0.000 1.161 135 F HN -0.359 nan 8.300 nan 0.000 0.445 136 T N 0.475 115.087 114.554 0.098 0.000 2.902 136 T HA 0.617 4.946 4.350 -0.034 0.000 0.283 136 T C -0.223 174.543 174.700 0.110 0.000 1.009 136 T CA -0.778 61.359 62.100 0.062 0.000 1.051 136 T CB 1.257 70.112 68.868 -0.022 0.000 0.999 136 T HN 0.412 nan 8.240 nan 0.000 0.474 137 I N 2.652 123.268 120.570 0.075 0.000 2.581 137 I HA 0.376 4.525 4.170 -0.034 0.000 0.285 137 I C 1.559 177.708 176.117 0.053 0.000 1.129 137 I CA 1.013 62.349 61.300 0.061 0.000 1.397 137 I CB -0.004 38.016 38.000 0.034 0.000 1.399 137 I HN 1.156 nan 8.210 nan 0.000 0.537 138 G N 5.249 114.082 108.800 0.055 0.000 2.253 138 G HA2 -0.326 3.614 3.960 -0.034 0.000 0.209 138 G HA3 -0.326 3.614 3.960 -0.034 0.000 0.209 138 G C 0.666 175.590 174.900 0.041 0.000 0.997 138 G CA 0.259 45.376 45.100 0.028 0.000 0.640 138 G HN 0.592 nan 8.290 nan 0.000 0.496 139 F N 2.117 122.026 119.950 -0.068 0.000 2.102 139 F HA 0.079 4.592 4.527 -0.024 0.000 0.298 139 F C 2.123 177.838 175.800 -0.141 0.000 1.105 139 F CA 2.354 60.294 58.000 -0.100 0.000 1.239 139 F CB -0.083 38.863 39.000 -0.089 0.000 0.991 139 F HN 0.171 nan 8.300 nan 0.000 0.474 140 D N -0.402 119.863 120.400 -0.225 0.000 2.123 140 D HA -0.174 4.445 4.640 -0.034 0.000 0.196 140 D C 2.098 178.213 176.300 -0.308 0.000 0.992 140 D CA 2.029 55.815 54.000 -0.355 0.000 0.833 140 D CB -0.296 40.394 40.800 -0.185 0.000 0.954 140 D HN 0.322 nan 8.370 nan 0.000 0.455 141 T N -0.398 114.042 114.554 -0.189 0.000 2.674 141 T HA -0.131 4.198 4.350 -0.034 0.000 0.265 141 T C 1.970 176.567 174.700 -0.170 0.000 1.039 141 T CA 1.737 63.751 62.100 -0.144 0.000 1.150 141 T CB -0.652 68.167 68.868 -0.080 0.000 0.864 141 T HN 0.267 nan 8.240 nan 0.000 0.427 142 A N 1.068 123.775 122.820 -0.188 0.000 1.940 142 A HA -0.047 4.253 4.320 -0.034 0.000 0.219 142 A C 2.229 179.679 177.584 -0.223 0.000 1.176 142 A CA 1.205 53.137 52.037 -0.176 0.000 0.631 142 A CB -0.810 18.103 19.000 -0.146 0.000 0.814 142 A HN 0.355 nan 8.150 nan 0.000 0.446 143 L N 0.535 121.540 121.223 -0.364 0.000 1.994 143 L HA -0.159 4.161 4.340 -0.034 0.000 0.208 143 L C 2.054 178.801 176.870 -0.205 0.000 1.071 143 L CA 1.989 56.615 54.840 -0.357 0.000 0.745 143 L CB -0.891 40.814 42.059 -0.590 0.000 0.892 143 L HN 0.387 nan 8.230 nan 0.000 0.431 144 N N -1.404 117.172 118.700 -0.207 0.000 2.244 144 N HA -0.141 4.579 4.740 -0.034 0.000 0.183 144 N C 1.631 177.074 175.510 -0.111 0.000 1.016 144 N CA 1.700 54.664 53.050 -0.144 0.000 0.866 144 N CB -0.085 38.312 38.487 -0.151 0.000 0.980 144 N HN 0.401 nan 8.380 nan 0.000 0.430 145 T N 1.034 115.522 114.554 -0.111 0.000 2.708 145 T HA -0.050 4.280 4.350 -0.034 0.000 0.266 145 T C 2.190 176.845 174.700 -0.075 0.000 1.037 145 T CA 0.789 62.839 62.100 -0.083 0.000 1.146 145 T CB -0.160 68.664 68.868 -0.073 0.000 0.865 145 T HN -0.035 nan 8.240 nan 0.000 0.435 146 V N 2.424 122.288 119.914 -0.084 0.000 2.307 146 V HA -0.138 3.962 4.120 -0.034 0.000 0.245 146 V C 2.387 178.445 176.094 -0.059 0.000 1.045 146 V CA 1.774 64.035 62.300 -0.065 0.000 1.024 146 V CB -0.775 31.011 31.823 -0.061 0.000 0.651 146 V HN 0.643 nan 8.190 nan 0.000 0.449 147 I N -1.682 118.851 120.570 -0.061 0.000 2.756 147 I HA -0.108 4.041 4.170 -0.034 0.000 0.262 147 I C 2.065 178.147 176.117 -0.058 0.000 1.225 147 I CA 1.738 63.008 61.300 -0.051 0.000 1.472 147 I CB -0.594 37.382 38.000 -0.041 0.000 1.094 147 I HN 0.213 nan 8.210 nan 0.000 0.454 148 D N 1.944 122.306 120.400 -0.063 0.000 2.123 148 D HA -0.114 4.505 4.640 -0.034 0.000 0.200 148 D C 2.212 178.473 176.300 -0.065 0.000 0.976 148 D CA 1.545 55.508 54.000 -0.061 0.000 0.831 148 D CB 0.304 41.068 40.800 -0.060 0.000 0.974 148 D HN 0.465 nan 8.370 nan 0.000 0.469 149 A N 0.830 123.611 122.820 -0.065 0.000 1.872 149 A HA -0.070 4.229 4.320 -0.034 0.000 0.214 149 A C 2.521 180.046 177.584 -0.098 0.000 1.187 149 A CA 0.832 52.825 52.037 -0.073 0.000 0.614 149 A CB -0.748 18.215 19.000 -0.061 0.000 0.826 149 A HN 0.285 nan 8.150 nan 0.000 0.442 150 I N 0.134 120.651 120.570 -0.088 0.000 2.208 150 I HA -0.288 3.862 4.170 -0.034 0.000 0.245 150 I C 1.890 177.931 176.117 -0.126 0.000 1.097 150 I CA 1.611 62.848 61.300 -0.106 0.000 1.363 150 I CB -0.518 37.443 38.000 -0.066 0.000 1.051 150 I HN 0.254 nan 8.210 nan 0.000 0.413 151 D N 0.968 121.312 120.400 -0.093 0.000 2.123 151 D HA -0.184 4.436 4.640 -0.034 0.000 0.196 151 D C 2.202 178.438 176.300 -0.106 0.000 0.992 151 D CA 1.326 55.275 54.000 -0.086 0.000 0.833 151 D CB -0.157 40.607 40.800 -0.061 0.000 0.954 151 D HN 0.296 nan 8.370 nan 0.000 0.455 152 K N -0.028 120.306 120.400 -0.110 0.000 2.057 152 K HA 0.018 4.317 4.320 -0.034 0.000 0.206 152 K C 2.245 178.739 176.600 -0.177 0.000 1.050 152 K CA 0.491 56.708 56.287 -0.116 0.000 0.935 152 K CB -0.010 32.431 32.500 -0.099 0.000 0.715 152 K HN 0.147 nan 8.250 nan 0.000 0.439 153 I N 0.904 121.327 120.570 -0.245 0.000 2.394 153 I HA -0.250 3.899 4.170 -0.034 0.000 0.251 153 I C 2.600 178.457 176.117 -0.433 0.000 1.136 153 I CA 0.859 61.902 61.300 -0.428 0.000 1.425 153 I CB -0.160 37.538 38.000 -0.505 0.000 1.079 153 I HN 0.179 nan 8.210 nan 0.000 0.425 154 R N 1.024 121.324 120.500 -0.333 0.000 2.092 154 R HA -0.181 4.138 4.340 -0.034 0.000 0.231 154 R C 1.697 177.866 176.300 -0.218 0.000 1.119 154 R CA 1.771 57.625 56.100 -0.410 0.000 0.970 154 R CB -0.219 29.861 30.300 -0.366 0.000 0.864 154 R HN 0.233 nan 8.270 nan 0.000 0.440 155 D N -0.080 120.242 120.400 -0.129 0.000 2.104 155 D HA -0.160 4.459 4.640 -0.034 0.000 0.194 155 D C 1.733 178.025 176.300 -0.012 0.000 0.994 155 D CA 1.902 55.872 54.000 -0.049 0.000 0.830 155 D CB -0.491 40.282 40.800 -0.046 0.000 0.959 155 D HN 0.249 nan 8.370 nan 0.000 0.452 156 T N -0.307 114.220 114.554 -0.043 0.000 2.812 156 T HA -0.026 4.303 4.350 -0.034 0.000 0.264 156 T C 1.843 176.646 174.700 0.172 0.000 1.042 156 T CA 1.525 63.663 62.100 0.063 0.000 1.140 156 T CB -0.167 68.706 68.868 0.008 0.000 0.870 156 T HN 0.125 nan 8.240 nan 0.000 0.445 157 A N 0.405 123.253 122.820 0.047 0.000 1.930 157 A HA -0.036 4.264 4.320 -0.034 0.000 0.217 157 A C 2.528 180.248 177.584 0.227 0.000 1.175 157 A CA 2.227 54.389 52.037 0.209 0.000 0.627 157 A CB -1.103 17.968 19.000 0.118 0.000 0.815 157 A HN 0.558 nan 8.150 nan 0.000 0.443 158 T N -0.161 114.501 114.554 0.179 0.000 2.737 158 T HA -0.096 4.233 4.350 -0.034 0.000 0.265 158 T C 2.261 177.020 174.700 0.098 0.000 1.038 158 T CA 1.490 63.709 62.100 0.198 0.000 1.144 158 T CB -0.363 68.610 68.868 0.175 0.000 0.866 158 T HN 0.461 nan 8.240 nan 0.000 0.434 159 S N 0.924 116.667 115.700 0.073 0.000 2.369 159 S HA -0.187 4.262 4.470 -0.034 0.000 0.225 159 S C 1.681 176.192 174.600 -0.148 0.000 1.043 159 S CA 1.595 59.773 58.200 -0.037 0.000 1.074 159 S CB -0.406 62.777 63.200 -0.029 0.000 0.962 159 S HN 0.652 nan 8.310 nan 0.000 0.433 160 H N 0.653 119.762 119.070 0.066 0.000 2.529 160 H HA 0.285 4.819 4.556 -0.036 0.000 0.277 160 H C -0.116 175.250 175.328 0.064 0.000 1.004 160 H CA -0.051 56.036 56.048 0.065 0.000 1.167 160 H CB -0.031 29.784 29.762 0.088 0.000 1.445 160 H HN 0.366 nan 8.280 nan 0.000 0.554 161 E N 1.085 121.373 120.200 0.147 0.000 2.222 161 E HA -0.259 4.070 4.350 -0.034 0.000 0.189 161 E C -0.447 176.225 176.600 0.120 0.000 1.415 161 E CA 0.210 56.669 56.400 0.099 0.000 0.689 161 E CB -0.789 28.925 29.700 0.023 0.000 1.107 161 E HN 0.555 nan 8.360 nan 0.000 0.350 162 R N -0.142 120.468 120.500 0.184 0.000 2.919 162 R HA 0.547 4.867 4.340 -0.034 0.000 0.260 162 R C -0.307 176.100 176.300 0.179 0.000 1.067 162 R CA -0.822 55.363 56.100 0.142 0.000 1.003 162 R CB 1.533 31.895 30.300 0.103 0.000 1.192 162 R HN -0.069 nan 8.270 nan 0.000 0.488 163 T N 1.421 116.032 114.554 0.095 0.000 2.767 163 T HA 0.384 4.714 4.350 -0.034 0.000 0.284 163 T C -1.193 173.501 174.700 -0.009 0.000 0.973 163 T CA -0.284 61.898 62.100 0.137 0.000 0.996 163 T CB 0.362 69.350 68.868 0.199 0.000 0.927 163 T HN 0.267 nan 8.240 nan 0.000 0.456 164 Y N 1.497 121.843 120.300 0.077 0.000 2.364 164 Y HA 0.509 5.042 4.550 -0.027 0.000 0.340 164 Y C -0.151 175.775 175.900 0.045 0.000 0.975 164 Y CA -0.919 57.208 58.100 0.044 0.000 1.089 164 Y CB 1.559 40.023 38.460 0.005 0.000 1.192 164 Y HN 0.319 nan 8.280 nan 0.000 0.454 165 V N 6.118 126.132 119.914 0.167 0.000 2.350 165 V HA 0.378 4.477 4.120 -0.034 0.000 0.276 165 V C -0.211 175.963 176.094 0.134 0.000 1.028 165 V CA -0.648 61.725 62.300 0.122 0.000 0.860 165 V CB 0.812 32.699 31.823 0.107 0.000 0.990 165 V HN 0.550 nan 8.190 nan 0.000 0.453 166 I N 4.205 124.831 120.570 0.093 0.000 2.382 166 I HA 0.451 4.600 4.170 -0.034 0.000 0.286 166 I C 0.085 176.222 176.117 0.033 0.000 1.002 166 I CA -0.354 60.985 61.300 0.066 0.000 1.135 166 I CB 1.700 39.722 38.000 0.038 0.000 1.288 166 I HN 0.590 nan 8.210 nan 0.000 0.448 167 E N 6.469 126.691 120.200 0.036 0.000 2.146 167 E HA 0.476 4.806 4.350 -0.034 0.000 0.282 167 E C -0.894 175.710 176.600 0.008 0.000 0.989 167 E CA -0.606 55.808 56.400 0.023 0.000 0.799 167 E CB 1.765 31.490 29.700 0.041 0.000 1.088 167 E HN 0.525 nan 8.360 nan 0.000 0.397 168 V N 1.352 121.265 119.914 -0.003 0.000 2.994 168 V HA 0.550 4.650 4.120 -0.034 0.000 0.318 168 V C 0.204 176.285 176.094 -0.021 0.000 1.085 168 V CA -0.987 61.305 62.300 -0.013 0.000 0.998 168 V CB 1.662 33.484 31.823 -0.002 0.000 1.063 168 V HN 0.734 nan 8.190 nan 0.000 0.447 169 M N 1.512 121.088 119.600 -0.039 0.000 2.114 169 M HA 0.644 5.103 4.480 -0.034 0.000 0.280 169 M C 0.660 176.945 176.300 -0.026 0.000 1.209 169 M CA 0.907 56.173 55.300 -0.057 0.000 1.044 169 M CB 1.131 33.669 32.600 -0.102 0.000 1.404 169 M HN 1.408 nan 8.290 nan 0.000 0.499 170 G N 1.009 109.783 108.800 -0.043 0.000 2.607 170 G HA2 -0.107 3.832 3.960 -0.034 0.000 0.613 170 G HA3 -0.107 3.832 3.960 -0.034 0.000 0.613 170 G C 0.313 175.182 174.900 -0.052 0.000 1.099 170 G CA -0.129 44.954 45.100 -0.029 0.000 1.280 170 G HN 0.904 nan 8.290 nan 0.000 0.573 171 R N 0.740 121.161 120.500 -0.131 0.000 2.096 171 R HA -0.146 4.174 4.340 -0.034 0.000 0.240 171 R C 1.385 177.553 176.300 -0.219 0.000 1.139 171 R CA 2.022 57.976 56.100 -0.243 0.000 0.952 171 R CB -0.185 29.852 30.300 -0.439 0.000 0.854 171 R HN 0.679 nan 8.270 nan 0.000 0.436 172 H N -0.996 118.080 119.070 0.009 0.000 3.233 172 H HA 0.484 5.020 4.556 -0.033 0.000 0.263 172 H C -0.164 175.186 175.328 0.037 0.000 1.168 172 H CA -0.242 55.819 56.048 0.022 0.000 1.159 172 H CB 1.229 31.002 29.762 0.017 0.000 1.593 172 H HN 0.364 nan 8.280 nan 0.000 0.580 173 A N 0.589 123.475 122.820 0.110 0.000 2.355 173 A HA 0.593 4.893 4.320 -0.034 0.000 0.324 173 A C 1.096 178.747 177.584 0.112 0.000 1.117 173 A CA -0.252 51.855 52.037 0.118 0.000 0.785 173 A CB 1.011 20.000 19.000 -0.018 0.000 1.254 173 A HN 0.359 nan 8.150 nan 0.000 0.453 174 G N 0.302 109.188 108.800 0.144 0.000 3.337 174 G HA2 0.226 4.165 3.960 -0.034 0.000 0.246 174 G HA3 0.226 4.165 3.960 -0.034 0.000 0.246 174 G C 0.192 175.221 174.900 0.215 0.000 1.131 174 G CA 0.524 45.701 45.100 0.129 0.000 0.773 174 G HN 0.719 nan 8.290 nan 0.000 0.544 175 D N 1.141 121.704 120.400 0.271 0.000 2.103 175 D HA -0.169 4.450 4.640 -0.034 0.000 0.190 175 D C 2.364 178.992 176.300 0.548 0.000 0.997 175 D CA 0.979 55.233 54.000 0.422 0.000 0.833 175 D CB 0.033 40.938 40.800 0.175 0.000 0.961 175 D HN 0.339 nan 8.370 nan 0.000 0.447 176 I N 0.917 121.734 120.570 0.411 0.000 2.099 176 I HA -0.326 3.824 4.170 -0.034 0.000 0.239 176 I C 2.497 178.731 176.117 0.195 0.000 1.066 176 I CA 1.298 62.742 61.300 0.238 0.000 1.324 176 I CB -0.444 37.624 38.000 0.113 0.000 1.037 176 I HN 0.006 nan 8.210 nan 0.000 0.401 177 A N 0.572 123.487 122.820 0.159 0.000 1.917 177 A HA -0.246 4.053 4.320 -0.034 0.000 0.219 177 A C 2.256 179.946 177.584 0.176 0.000 1.182 177 A CA 1.957 54.068 52.037 0.123 0.000 0.633 177 A CB -0.853 18.190 19.000 0.072 0.000 0.819 177 A HN 0.435 nan 8.150 nan 0.000 0.448 178 L N -1.848 119.527 121.223 0.254 0.000 1.988 178 L HA -0.048 4.272 4.340 -0.034 0.000 0.207 178 L C 2.209 179.255 176.870 0.294 0.000 1.071 178 L CA 1.941 56.947 54.840 0.276 0.000 0.744 178 L CB -0.751 41.482 42.059 0.291 0.000 0.893 178 L HN 0.526 nan 8.230 nan 0.000 0.433 179 W N -0.025 121.380 121.300 0.174 0.000 2.388 179 W HA -0.093 4.545 4.660 -0.037 0.000 0.294 179 W C 2.834 179.388 176.519 0.059 0.000 1.212 179 W CA 1.534 58.967 57.345 0.145 0.000 1.271 179 W CB -0.974 28.619 29.460 0.222 0.000 1.126 179 W HN 0.120 nan 8.180 nan 0.000 0.535 180 S N 0.016 115.876 115.700 0.267 0.000 2.348 180 S HA -0.150 4.299 4.470 -0.034 0.000 0.221 180 S C 2.185 176.838 174.600 0.088 0.000 1.033 180 S CA 1.607 59.879 58.200 0.121 0.000 1.010 180 S CB -1.307 61.934 63.200 0.067 0.000 0.891 180 S HN 0.399 nan 8.310 nan 0.000 0.442 181 G N 1.813 110.670 108.800 0.096 0.000 2.469 181 G HA2 -0.220 3.719 3.960 -0.034 0.000 0.219 181 G HA3 -0.220 3.719 3.960 -0.034 0.000 0.219 181 G C 1.388 176.318 174.900 0.050 0.000 1.150 181 G CA 1.084 46.224 45.100 0.068 0.000 0.763 181 G HN 0.359 nan 8.290 nan 0.000 0.561 182 L N 1.248 122.502 121.223 0.053 0.000 2.005 182 L HA 0.222 4.542 4.340 -0.034 0.000 0.207 182 L C 3.135 180.013 176.870 0.014 0.000 1.072 182 L CA 2.087 56.934 54.840 0.011 0.000 0.744 182 L CB -0.938 41.102 42.059 -0.031 0.000 0.895 182 L HN 0.250 nan 8.230 nan 0.000 0.433 183 A N -1.043 121.801 122.820 0.040 0.000 2.019 183 A HA -0.025 4.274 4.320 -0.034 0.000 0.219 183 A C 2.103 179.698 177.584 0.019 0.000 1.164 183 A CA 1.363 53.421 52.037 0.034 0.000 0.644 183 A CB -1.192 17.847 19.000 0.065 0.000 0.805 183 A HN 0.512 nan 8.150 nan 0.000 0.449 184 G N -1.914 106.900 108.800 0.023 0.000 3.042 184 G HA2 0.368 4.308 3.960 -0.034 0.000 0.212 184 G HA3 0.368 4.308 3.960 -0.034 0.000 0.212 184 G C 1.095 176.010 174.900 0.027 0.000 1.166 184 G CA 0.478 45.586 45.100 0.013 0.000 0.767 184 G HN 1.549 nan 8.290 nan 0.000 0.546 185 G N -0.424 108.394 108.800 0.029 0.000 2.198 185 G HA2 0.079 4.019 3.960 -0.034 0.000 0.260 185 G HA3 0.079 4.019 3.960 -0.034 0.000 0.260 185 G C 0.612 175.548 174.900 0.060 0.000 1.025 185 G CA 0.358 45.483 45.100 0.041 0.000 0.769 185 G HN 1.324 nan 8.290 nan 0.000 0.507 186 A N -0.629 122.221 122.820 0.049 0.000 2.466 186 A HA 0.569 4.869 4.320 -0.034 0.000 0.238 186 A C 1.328 178.942 177.584 0.050 0.000 1.074 186 A CA 0.879 52.950 52.037 0.058 0.000 0.774 186 A CB 0.348 19.375 19.000 0.045 0.000 1.015 186 A HN 0.347 nan 8.150 nan 0.000 0.498 187 E N 0.060 120.300 120.200 0.066 0.000 2.452 187 E HA 0.135 4.465 4.350 -0.034 0.000 0.197 187 E C -0.237 176.385 176.600 0.036 0.000 1.022 187 E CA 0.797 57.229 56.400 0.054 0.000 0.890 187 E CB 0.127 29.877 29.700 0.084 0.000 0.918 187 E HN 0.585 nan 8.360 nan 0.000 0.496 188 T N 0.617 115.191 114.554 0.032 0.000 3.012 188 T HA 0.610 4.940 4.350 -0.034 0.000 0.330 188 T C -0.516 174.194 174.700 0.017 0.000 1.321 188 T CA -0.549 61.561 62.100 0.018 0.000 1.067 188 T CB 1.590 70.465 68.868 0.012 0.000 1.235 188 T HN -0.107 nan 8.240 nan 0.000 0.479 189 I N 2.839 123.440 120.570 0.052 0.000 2.497 189 I HA 0.383 4.532 4.170 -0.034 0.000 0.284 189 I C -1.060 175.114 176.117 0.095 0.000 1.060 189 I CA -0.693 60.666 61.300 0.100 0.000 1.071 189 I CB 1.588 39.715 38.000 0.212 0.000 1.216 189 I HN 0.357 nan 8.210 nan 0.000 0.442 190 L N 7.595 128.743 121.223 -0.126 0.000 2.276 190 L HA 0.625 4.944 4.340 -0.034 0.000 0.286 190 L C -0.162 176.580 176.870 -0.214 0.000 1.024 190 L CA -0.483 54.162 54.840 -0.325 0.000 0.826 190 L CB 0.753 42.342 42.059 -0.783 0.000 1.211 190 L HN 0.529 nan 8.230 nan 0.000 0.422 191 I N 0.151 120.627 120.570 -0.156 0.000 2.957 191 I HA 0.582 4.732 4.170 -0.034 0.000 0.310 191 I C -2.110 173.980 176.117 -0.045 0.000 1.063 191 I CA -2.337 58.903 61.300 -0.101 0.000 1.033 191 I CB 1.760 39.694 38.000 -0.111 0.000 1.230 191 I HN 0.163 nan 8.210 nan 0.000 0.447 192 P HA -0.048 nan 4.420 nan 0.000 0.216 192 P C 0.823 178.136 177.300 0.022 0.000 1.153 192 P CA 1.298 64.430 63.100 0.053 0.000 0.844 192 P CB 0.108 31.855 31.700 0.079 0.000 0.787 193 E N -0.626 119.559 120.200 -0.025 0.000 2.478 193 E HA 0.156 4.486 4.350 -0.034 0.000 0.198 193 E C 0.694 177.233 176.600 -0.101 0.000 1.046 193 E CA 0.300 56.668 56.400 -0.054 0.000 0.870 193 E CB -0.399 29.261 29.700 -0.067 0.000 0.818 193 E HN 0.216 nan 8.360 nan 0.000 0.527 194 A N 0.261 122.993 122.820 -0.147 0.000 2.413 194 A HA 0.415 4.714 4.320 -0.034 0.000 0.307 194 A C -0.892 176.689 177.584 -0.004 0.000 1.087 194 A CA -0.840 51.095 52.037 -0.171 0.000 0.750 194 A CB 1.262 19.917 19.000 -0.574 0.000 1.296 194 A HN -0.105 nan 8.150 nan 0.000 0.423 195 D N 0.550 120.969 120.400 0.032 0.000 2.264 195 D HA 0.520 5.139 4.640 -0.034 0.000 0.249 195 D C -1.144 175.250 176.300 0.157 0.000 1.070 195 D CA 0.767 54.782 54.000 0.025 0.000 0.912 195 D CB 1.260 42.048 40.800 -0.020 0.000 1.193 195 D HN 0.497 nan 8.370 nan 0.000 0.427 196 Y N -1.209 119.133 120.300 0.069 0.000 2.545 196 Y HA 0.549 5.080 4.550 -0.033 0.000 0.348 196 Y C -1.207 174.743 175.900 0.084 0.000 1.002 196 Y CA -1.413 56.745 58.100 0.098 0.000 1.039 196 Y CB 1.428 39.945 38.460 0.094 0.000 1.271 196 Y HN 0.068 nan 8.280 nan 0.000 0.467 197 D N 2.743 123.252 120.400 0.182 0.000 2.549 197 D HA 0.255 4.874 4.640 -0.034 0.000 0.251 197 D C 0.358 176.775 176.300 0.194 0.000 1.153 197 D CA -0.644 53.413 54.000 0.095 0.000 0.861 197 D CB 1.825 42.652 40.800 0.046 0.000 1.207 197 D HN 0.706 nan 8.370 nan 0.000 0.543 198 M N 3.142 122.876 119.600 0.222 0.000 2.267 198 M HA -0.073 4.386 4.480 -0.034 0.000 0.263 198 M C 1.070 177.450 176.300 0.134 0.000 1.063 198 M CA 1.478 56.919 55.300 0.236 0.000 1.090 198 M CB -0.166 32.584 32.600 0.250 0.000 1.392 198 M HN 0.412 nan 8.290 nan 0.000 0.422 199 N N -0.241 118.514 118.700 0.092 0.000 2.216 199 N HA -0.138 4.582 4.740 -0.034 0.000 0.183 199 N C 1.363 176.909 175.510 0.059 0.000 1.017 199 N CA 1.561 54.645 53.050 0.057 0.000 0.861 199 N CB -0.476 38.032 38.487 0.037 0.000 0.986 199 N HN 0.476 nan 8.380 nan 0.000 0.428 200 D N 0.665 121.109 120.400 0.073 0.000 2.149 200 D HA -0.040 4.580 4.640 -0.034 0.000 0.201 200 D C 1.886 178.231 176.300 0.076 0.000 0.972 200 D CA 0.363 54.404 54.000 0.068 0.000 0.835 200 D CB 0.169 41.010 40.800 0.069 0.000 0.966 200 D HN -0.117 nan 8.370 nan 0.000 0.476 201 V N 0.773 120.749 119.914 0.103 0.000 2.343 201 V HA -0.208 3.892 4.120 -0.034 0.000 0.247 201 V C 2.357 178.500 176.094 0.082 0.000 1.051 201 V CA 0.976 63.337 62.300 0.102 0.000 1.036 201 V CB -0.327 31.577 31.823 0.135 0.000 0.654 201 V HN 0.325 nan 8.190 nan 0.000 0.451 202 I N 0.419 121.031 120.570 0.070 0.000 2.202 202 I HA -0.162 3.987 4.170 -0.034 0.000 0.242 202 I C 2.737 178.876 176.117 0.038 0.000 1.091 202 I CA 1.830 63.152 61.300 0.035 0.000 1.368 202 I CB -1.728 36.273 38.000 0.003 0.000 1.058 202 I HN 0.291 nan 8.210 nan 0.000 0.410 203 A N 1.243 124.087 122.820 0.040 0.000 1.873 203 A HA -0.242 4.057 4.320 -0.034 0.000 0.218 203 A C 2.460 180.081 177.584 0.061 0.000 1.193 203 A CA 1.747 53.809 52.037 0.043 0.000 0.629 203 A CB -0.681 18.342 19.000 0.037 0.000 0.826 203 A HN 0.364 nan 8.150 nan 0.000 0.447 204 R N -0.707 119.830 120.500 0.062 0.000 2.091 204 R HA -0.082 4.237 4.340 -0.034 0.000 0.238 204 R C 2.130 178.487 176.300 0.095 0.000 1.136 204 R CA 1.446 57.585 56.100 0.065 0.000 0.959 204 R CB -0.627 29.703 30.300 0.049 0.000 0.856 204 R HN 0.524 nan 8.270 nan 0.000 0.437 205 L N 0.955 122.252 121.223 0.123 0.000 1.994 205 L HA -0.197 4.122 4.340 -0.034 0.000 0.208 205 L C 2.521 179.561 176.870 0.283 0.000 1.071 205 L CA 1.572 56.533 54.840 0.201 0.000 0.745 205 L CB -0.419 41.776 42.059 0.227 0.000 0.892 205 L HN 0.114 nan 8.230 nan 0.000 0.431 206 K N -0.325 120.223 120.400 0.245 0.000 2.034 206 K HA -0.276 4.024 4.320 -0.034 0.000 0.214 206 K C 2.296 179.033 176.600 0.229 0.000 1.051 206 K CA 1.740 58.189 56.287 0.269 0.000 0.931 206 K CB -0.285 32.286 32.500 0.118 0.000 0.715 206 K HN 0.174 nan 8.250 nan 0.000 0.446 207 R N 0.333 120.921 120.500 0.146 0.000 2.105 207 R HA -0.133 4.187 4.340 -0.034 0.000 0.239 207 R C 2.220 178.579 176.300 0.099 0.000 1.135 207 R CA 1.752 57.914 56.100 0.104 0.000 0.967 207 R CB -0.366 29.975 30.300 0.068 0.000 0.861 207 R HN 0.330 nan 8.270 nan 0.000 0.442 208 G N -0.936 107.929 108.800 0.109 0.000 2.403 208 G HA2 -0.288 3.651 3.960 -0.034 0.000 0.216 208 G HA3 -0.288 3.651 3.960 -0.034 0.000 0.216 208 G C 1.221 176.150 174.900 0.049 0.000 1.154 208 G CA 0.953 46.090 45.100 0.063 0.000 0.784 208 G HN 0.531 nan 8.290 nan 0.000 0.538 209 H N 0.769 119.837 119.070 -0.003 0.000 2.293 209 H HA -0.018 4.517 4.556 -0.035 0.000 0.300 209 H C 2.455 177.753 175.328 -0.050 0.000 1.082 209 H CA 2.051 58.047 56.048 -0.087 0.000 1.308 209 H CB 0.007 29.670 29.762 -0.164 0.000 1.375 209 H HN 0.424 nan 8.280 nan 0.000 0.495 210 E N 0.152 120.460 120.200 0.179 0.000 2.118 210 E HA -0.180 4.150 4.350 -0.034 0.000 0.195 210 E C 1.914 178.517 176.600 0.005 0.000 0.992 210 E CA 0.552 57.017 56.400 0.107 0.000 0.804 210 E CB -0.027 29.745 29.700 0.119 0.000 0.741 210 E HN 0.276 nan 8.360 nan 0.000 0.458 211 R N 0.589 121.088 120.500 -0.002 0.000 2.343 211 R HA -0.052 4.267 4.340 -0.034 0.000 0.202 211 R C 0.597 176.856 176.300 -0.067 0.000 1.023 211 R CA 0.834 56.919 56.100 -0.025 0.000 1.084 211 R CB -0.501 29.793 30.300 -0.010 0.000 0.956 211 R HN 0.337 nan 8.270 nan 0.000 0.478 212 G N 1.358 110.087 108.800 -0.118 0.000 2.136 212 G HA2 -0.294 3.645 3.960 -0.034 0.000 0.242 212 G HA3 -0.294 3.645 3.960 -0.034 0.000 0.242 212 G C -0.203 174.581 174.900 -0.193 0.000 0.989 212 G CA 0.222 45.223 45.100 -0.165 0.000 0.682 212 G HN 0.359 nan 8.290 nan 0.000 0.522 213 K N 0.306 120.585 120.400 -0.202 0.000 2.368 213 K HA 0.263 4.563 4.320 -0.034 0.000 0.282 213 K C 1.424 177.868 176.600 -0.260 0.000 1.035 213 K CA -0.349 55.809 56.287 -0.214 0.000 0.973 213 K CB 0.642 33.035 32.500 -0.179 0.000 0.957 213 K HN 0.019 nan 8.250 nan 0.000 0.474 214 K N 2.352 122.609 120.400 -0.238 0.000 1.974 214 K HA -0.071 4.228 4.320 -0.034 0.000 0.211 214 K C 1.446 177.992 176.600 -0.091 0.000 1.039 214 K CA 1.444 57.633 56.287 -0.165 0.000 0.947 214 K CB -0.465 31.974 32.500 -0.101 0.000 0.735 214 K HN 0.761 nan 8.250 nan 0.000 0.441 215 H N -0.633 118.426 119.070 -0.017 0.000 2.523 215 H HA 0.478 5.015 4.556 -0.032 0.000 0.317 215 H C -0.647 174.701 175.328 0.033 0.000 1.511 215 H CA -0.478 55.590 56.048 0.033 0.000 1.499 215 H CB 1.220 31.024 29.762 0.070 0.000 1.742 215 H HN -0.076 nan 8.280 nan 0.000 0.750 216 S N 0.393 116.321 115.700 0.379 0.000 2.626 216 S HA 0.357 4.806 4.470 -0.034 0.000 0.275 216 S C -1.432 173.344 174.600 0.293 0.000 1.175 216 S CA -0.728 57.647 58.200 0.291 0.000 0.982 216 S CB 0.621 63.945 63.200 0.207 0.000 1.093 216 S HN 0.443 nan 8.310 nan 0.000 0.472 217 I N 4.695 125.410 120.570 0.242 0.000 2.389 217 I HA 0.526 4.676 4.170 -0.034 0.000 0.288 217 I C -0.604 175.580 176.117 0.111 0.000 0.999 217 I CA -0.755 60.636 61.300 0.151 0.000 1.129 217 I CB 1.262 39.306 38.000 0.074 0.000 1.288 217 I HN 0.544 nan 8.210 nan 0.000 0.444 218 I N 6.648 127.277 120.570 0.099 0.000 2.389 218 I HA 0.385 4.534 4.170 -0.034 0.000 0.288 218 I C -0.323 175.806 176.117 0.019 0.000 0.999 218 I CA -0.387 60.943 61.300 0.049 0.000 1.129 218 I CB 1.642 39.670 38.000 0.048 0.000 1.288 218 I HN 0.204 nan 8.210 nan 0.000 0.444 219 I N 7.398 127.962 120.570 -0.009 0.000 2.336 219 I HA 0.407 4.557 4.170 -0.034 0.000 0.292 219 I C -0.175 175.887 176.117 -0.092 0.000 0.991 219 I CA -0.703 60.584 61.300 -0.021 0.000 1.227 219 I CB 1.399 39.406 38.000 0.012 0.000 1.366 219 I HN 0.135 nan 8.210 nan 0.000 0.466 220 V N 5.542 125.393 119.914 -0.105 0.000 2.483 220 V HA 0.541 4.640 4.120 -0.034 0.000 0.297 220 V C 0.461 176.499 176.094 -0.093 0.000 1.027 220 V CA -0.921 61.261 62.300 -0.196 0.000 0.855 220 V CB 1.725 33.388 31.823 -0.265 0.000 0.995 220 V HN 0.873 nan 8.190 nan 0.000 0.424 221 A N 3.448 126.218 122.820 -0.082 0.000 2.488 221 A HA 0.321 4.621 4.320 -0.034 0.000 0.249 221 A C 1.356 178.937 177.584 -0.006 0.000 1.083 221 A CA 0.195 52.219 52.037 -0.021 0.000 0.768 221 A CB 0.118 19.120 19.000 0.002 0.000 1.017 221 A HN 1.071 nan 8.150 nan 0.000 0.496 222 E N 3.038 123.242 120.200 0.007 0.000 2.187 222 E HA -0.226 4.104 4.350 -0.034 0.000 0.199 222 E C 1.542 178.172 176.600 0.051 0.000 1.004 222 E CA 1.368 57.784 56.400 0.027 0.000 0.813 222 E CB -0.524 29.179 29.700 0.005 0.000 0.736 222 E HN 0.739 nan 8.360 nan 0.000 0.468 223 G N 1.198 110.026 108.800 0.047 0.000 2.485 223 G HA2 -0.239 3.700 3.960 -0.034 0.000 0.221 223 G HA3 -0.239 3.700 3.960 -0.034 0.000 0.221 223 G C 1.651 176.624 174.900 0.121 0.000 1.115 223 G CA 0.999 46.154 45.100 0.092 0.000 0.751 223 G HN 0.258 nan 8.290 nan 0.000 0.567 224 V N -0.133 119.842 119.914 0.101 0.000 2.446 224 V HA 0.436 4.535 4.120 -0.034 0.000 0.244 224 V C 1.525 177.782 176.094 0.271 0.000 1.039 224 V CA 1.547 63.940 62.300 0.154 0.000 1.045 224 V CB -0.268 31.557 31.823 0.004 0.000 0.681 224 V HN 0.761 nan 8.190 nan 0.000 0.459 225 G N -1.048 107.914 108.800 0.271 0.000 2.344 225 G HA2 0.257 4.197 3.960 -0.034 0.000 0.282 225 G HA3 0.257 4.197 3.960 -0.034 0.000 0.282 225 G C -0.995 174.078 174.900 0.289 0.000 1.281 225 G CA 0.200 45.483 45.100 0.304 0.000 0.877 225 G HN 0.144 nan 8.290 nan 0.000 0.494 226 S N -0.456 115.383 115.700 0.232 0.000 2.525 226 S HA 0.516 4.966 4.470 -0.034 0.000 0.278 226 S C 1.737 176.495 174.600 0.265 0.000 1.234 226 S CA 0.822 59.130 58.200 0.180 0.000 1.058 226 S CB 0.946 64.195 63.200 0.082 0.000 0.983 226 S HN 1.860 nan 8.310 nan 0.000 0.495 227 G N 3.150 112.066 108.800 0.193 0.000 2.450 227 G HA2 -0.152 3.788 3.960 -0.034 0.000 0.220 227 G HA3 -0.152 3.788 3.960 -0.034 0.000 0.220 227 G C 1.186 176.180 174.900 0.156 0.000 1.130 227 G CA 1.163 46.372 45.100 0.183 0.000 0.760 227 G HN 0.672 nan 8.290 nan 0.000 0.557 228 V N 1.325 121.298 119.914 0.098 0.000 2.548 228 V HA -0.103 3.997 4.120 -0.034 0.000 0.249 228 V C 2.402 178.505 176.094 0.014 0.000 1.055 228 V CA 1.894 64.223 62.300 0.049 0.000 1.065 228 V CB -0.277 31.563 31.823 0.028 0.000 0.681 228 V HN 0.318 nan 8.190 nan 0.000 0.462 229 D N 0.003 120.388 120.400 -0.025 0.000 2.123 229 D HA -0.102 4.517 4.640 -0.034 0.000 0.200 229 D C 2.082 178.244 176.300 -0.231 0.000 0.976 229 D CA 1.225 55.122 54.000 -0.171 0.000 0.831 229 D CB -0.258 40.358 40.800 -0.306 0.000 0.974 229 D HN 0.459 nan 8.370 nan 0.000 0.469 230 F N 1.775 121.730 119.950 0.008 0.000 2.146 230 F HA -0.001 4.506 4.527 -0.033 0.000 0.298 230 F C 2.703 178.503 175.800 0.000 0.000 1.096 230 F CA 1.109 59.111 58.000 0.003 0.000 1.275 230 F CB -0.806 38.186 39.000 -0.013 0.000 1.008 230 F HN -0.005 nan 8.300 nan 0.000 0.480 231 G N 0.004 108.895 108.800 0.151 0.000 2.491 231 G HA2 -0.276 3.663 3.960 -0.034 0.000 0.218 231 G HA3 -0.276 3.663 3.960 -0.034 0.000 0.218 231 G C 1.927 176.843 174.900 0.027 0.000 1.180 231 G CA 0.693 45.837 45.100 0.074 0.000 0.774 231 G HN 0.085 nan 8.290 nan 0.000 0.562 232 R N 0.386 120.887 120.500 0.002 0.000 2.082 232 R HA -0.096 4.223 4.340 -0.034 0.000 0.234 232 R C 2.773 179.055 176.300 -0.030 0.000 1.136 232 R CA 2.030 58.116 56.100 -0.024 0.000 0.935 232 R CB -0.857 29.418 30.300 -0.042 0.000 0.842 232 R HN 0.534 nan 8.270 nan 0.000 0.430 233 Q N -0.164 119.613 119.800 -0.038 0.000 2.014 233 Q HA -0.191 4.129 4.340 -0.034 0.000 0.207 233 Q C 2.337 178.330 176.000 -0.011 0.000 0.993 233 Q CA 2.127 57.910 55.803 -0.032 0.000 0.850 233 Q CB -0.279 28.434 28.738 -0.042 0.000 0.916 233 Q HN 0.348 nan 8.270 nan 0.000 0.417 234 I N 0.566 121.150 120.570 0.023 0.000 2.163 234 I HA -0.345 3.805 4.170 -0.034 0.000 0.243 234 I C 2.743 178.821 176.117 -0.066 0.000 1.085 234 I CA 1.466 62.767 61.300 0.002 0.000 1.347 234 I CB -0.341 37.697 38.000 0.063 0.000 1.044 234 I HN 0.316 nan 8.210 nan 0.000 0.408 235 Q N 0.950 120.725 119.800 -0.041 0.000 2.050 235 Q HA -0.283 4.036 4.340 -0.034 0.000 0.202 235 Q C 2.162 178.108 176.000 -0.091 0.000 0.980 235 Q CA 1.833 57.600 55.803 -0.059 0.000 0.840 235 Q CB -0.100 28.622 28.738 -0.026 0.000 0.898 235 Q HN 0.493 nan 8.270 nan 0.000 0.424 236 E N -0.449 119.709 120.200 -0.070 0.000 2.097 236 E HA -0.220 4.110 4.350 -0.034 0.000 0.196 236 E C 1.666 178.208 176.600 -0.097 0.000 1.000 236 E CA 1.291 57.650 56.400 -0.069 0.000 0.804 236 E CB -0.105 29.563 29.700 -0.052 0.000 0.740 236 E HN 0.514 nan 8.360 nan 0.000 0.454 237 A N -0.300 122.451 122.820 -0.116 0.000 2.123 237 A HA -0.050 4.250 4.320 -0.034 0.000 0.214 237 A C 2.059 179.494 177.584 -0.248 0.000 1.152 237 A CA 1.465 53.419 52.037 -0.139 0.000 0.728 237 A CB -0.069 18.871 19.000 -0.100 0.000 0.814 237 A HN 0.400 nan 8.150 nan 0.000 0.464 238 T N -6.132 108.187 114.554 -0.392 0.000 2.955 238 T HA 0.410 4.739 4.350 -0.034 0.000 0.251 238 T C 1.465 175.751 174.700 -0.690 0.000 1.002 238 T CA 1.123 62.744 62.100 -0.798 0.000 0.970 238 T CB 0.145 68.068 68.868 -1.575 0.000 1.091 238 T HN 1.556 nan 8.240 nan 0.000 0.495 239 G N 1.549 110.141 108.800 -0.348 0.000 2.155 239 G HA2 -0.223 3.716 3.960 -0.034 0.000 0.257 239 G HA3 -0.223 3.716 3.960 -0.034 0.000 0.257 239 G C -0.003 174.928 174.900 0.051 0.000 0.983 239 G CA -0.003 45.025 45.100 -0.120 0.000 0.676 239 G HN 0.655 nan 8.290 nan 0.000 0.528 240 F N 1.178 121.096 119.950 -0.053 0.000 2.399 240 F HA 0.366 4.873 4.527 -0.034 0.000 0.342 240 F C 1.189 176.975 175.800 -0.022 0.000 1.106 240 F CA -0.654 57.324 58.000 -0.037 0.000 1.196 240 F CB 0.715 39.697 39.000 -0.031 0.000 1.163 240 F HN 0.312 nan 8.300 nan 0.000 0.547 241 E N 2.246 122.563 120.200 0.196 0.000 2.220 241 E HA 0.177 4.507 4.350 -0.034 0.000 0.272 241 E C -1.071 175.543 176.600 0.023 0.000 1.099 241 E CA -0.392 56.053 56.400 0.075 0.000 0.907 241 E CB 0.676 30.404 29.700 0.048 0.000 1.022 241 E HN 0.478 nan 8.360 nan 0.000 0.428 242 T N 4.512 119.051 114.554 -0.026 0.000 2.895 242 T HA 0.536 4.866 4.350 -0.034 0.000 0.283 242 T C -0.332 174.235 174.700 -0.222 0.000 1.014 242 T CA -0.992 61.043 62.100 -0.108 0.000 1.037 242 T CB 1.180 70.031 68.868 -0.028 0.000 1.006 242 T HN 0.373 nan 8.240 nan 0.000 0.468 243 R N 0.999 121.257 120.500 -0.403 0.000 2.698 243 R HA 0.690 5.010 4.340 -0.034 0.000 0.275 243 R C -1.563 174.602 176.300 -0.226 0.000 1.001 243 R CA -0.708 55.137 56.100 -0.424 0.000 0.896 243 R CB 2.026 31.880 30.300 -0.743 0.000 1.218 243 R HN 0.435 nan 8.270 nan 0.000 0.462 244 V N 1.314 121.208 119.914 -0.035 0.000 2.604 244 V HA 0.595 4.694 4.120 -0.034 0.000 0.305 244 V C -0.315 175.853 176.094 0.123 0.000 1.043 244 V CA -0.571 61.770 62.300 0.070 0.000 0.888 244 V CB 2.283 34.136 31.823 0.050 0.000 0.995 244 V HN 0.789 nan 8.190 nan 0.000 0.429 245 T N 3.228 117.868 114.554 0.143 0.000 2.879 245 T HA 0.531 4.860 4.350 -0.034 0.000 0.290 245 T C -0.634 174.108 174.700 0.070 0.000 0.993 245 T CA -0.486 61.680 62.100 0.110 0.000 0.975 245 T CB 1.704 70.636 68.868 0.107 0.000 0.981 245 T HN 0.301 nan 8.240 nan 0.000 0.439 246 V N 4.972 124.919 119.914 0.054 0.000 2.294 246 V HA 0.236 4.336 4.120 -0.034 0.000 0.272 246 V C 1.412 177.524 176.094 0.030 0.000 1.027 246 V CA -0.468 61.857 62.300 0.042 0.000 0.823 246 V CB 0.693 32.544 31.823 0.046 0.000 1.030 246 V HN 0.888 nan 8.190 nan 0.000 0.457 247 L N 3.743 124.975 121.223 0.015 0.000 2.042 247 L HA 0.029 4.349 4.340 -0.034 0.000 0.210 247 L C 1.807 178.682 176.870 0.009 0.000 1.076 247 L CA 1.762 56.604 54.840 0.003 0.000 0.749 247 L CB -0.605 41.445 42.059 -0.014 0.000 0.893 247 L HN 0.967 nan 8.230 nan 0.000 0.432 248 G N -0.681 108.116 108.800 -0.005 0.000 2.552 248 G HA2 -0.388 3.552 3.960 -0.034 0.000 0.265 248 G HA3 -0.388 3.552 3.960 -0.034 0.000 0.265 248 G C 0.277 175.138 174.900 -0.065 0.000 1.234 248 G CA 0.684 45.781 45.100 -0.005 0.000 0.944 248 G HN 0.438 nan 8.290 nan 0.000 0.568 249 H N 0.620 119.688 119.070 -0.003 0.000 2.543 249 H HA 0.098 4.633 4.556 -0.036 0.000 0.286 249 H C 2.700 178.022 175.328 -0.010 0.000 1.037 249 H CA 1.844 57.889 56.048 -0.005 0.000 1.250 249 H CB -0.239 29.522 29.762 -0.001 0.000 1.373 249 H HN 0.860 nan 8.280 nan 0.000 0.580 250 V N -1.148 118.807 119.914 0.068 0.000 2.568 250 V HA -0.291 3.809 4.120 -0.034 0.000 0.253 250 V C 1.744 177.836 176.094 -0.003 0.000 1.072 250 V CA 1.605 63.922 62.300 0.028 0.000 1.084 250 V CB -0.413 31.417 31.823 0.012 0.000 0.676 250 V HN 0.409 nan 8.190 nan 0.000 0.469 251 Q N 0.000 119.784 119.800 -0.027 0.000 2.135 251 Q HA -0.141 4.178 4.340 -0.034 0.000 0.204 251 Q C 2.406 178.378 176.000 -0.047 0.000 0.981 251 Q CA 1.758 57.528 55.803 -0.055 0.000 0.856 251 Q CB -0.284 28.406 28.738 -0.079 0.000 0.902 251 Q HN 0.550 nan 8.270 nan 0.000 0.425 252 R N 0.017 120.500 120.500 -0.027 0.000 2.236 252 R HA 0.072 4.392 4.340 -0.034 0.000 0.208 252 R C 0.872 177.176 176.300 0.006 0.000 1.036 252 R CA 0.715 56.813 56.100 -0.004 0.000 1.001 252 R CB 0.047 30.376 30.300 0.048 0.000 0.896 252 R HN 0.192 nan 8.270 nan 0.000 0.464 253 G N -1.258 107.545 108.800 0.006 0.000 3.016 253 G HA2 0.579 4.519 3.960 -0.034 0.000 0.270 253 G HA3 0.579 4.519 3.960 -0.034 0.000 0.270 253 G C -0.534 174.360 174.900 -0.011 0.000 1.352 253 G CA -0.037 45.064 45.100 0.002 0.000 1.060 253 G HN 0.329 nan 8.290 nan 0.000 0.538 254 G N -1.714 107.081 108.800 -0.008 0.000 2.497 254 G HA2 0.372 4.311 3.960 -0.034 0.000 0.686 254 G HA3 0.372 4.311 3.960 -0.034 0.000 0.686 254 G C -0.099 174.795 174.900 -0.009 0.000 1.288 254 G CA 0.224 45.317 45.100 -0.011 0.000 0.899 254 G HN 1.717 nan 8.290 nan 0.000 0.608 255 S N 2.035 117.735 115.700 -0.000 0.000 2.481 255 S HA 0.601 5.051 4.470 -0.034 0.000 0.276 255 S C -1.085 173.513 174.600 -0.003 0.000 1.247 255 S CA -0.370 57.840 58.200 0.016 0.000 1.053 255 S CB 0.563 63.785 63.200 0.036 0.000 0.925 255 S HN 0.682 nan 8.310 nan 0.000 0.491 256 P HA 0.095 nan 4.420 nan 0.000 0.268 256 P C 0.246 177.538 177.300 -0.013 0.000 1.208 256 P CA -0.188 62.903 63.100 -0.016 0.000 0.777 256 P CB 0.156 31.848 31.700 -0.013 0.000 0.875 257 T N -1.584 112.953 114.554 -0.028 0.000 2.828 257 T HA 0.343 4.672 4.350 -0.034 0.000 0.290 257 T C 1.566 176.274 174.700 0.012 0.000 1.019 257 T CA 0.005 62.083 62.100 -0.037 0.000 1.031 257 T CB 0.451 69.260 68.868 -0.098 0.000 1.001 257 T HN 0.421 nan 8.240 nan 0.000 0.531 258 A N 1.546 124.378 122.820 0.020 0.000 1.869 258 A HA -0.024 4.275 4.320 -0.034 0.000 0.218 258 A C 2.049 179.749 177.584 0.194 0.000 1.203 258 A CA 1.625 53.717 52.037 0.091 0.000 0.638 258 A CB -1.313 17.747 19.000 0.100 0.000 0.831 258 A HN 0.799 nan 8.150 nan 0.000 0.450 259 F N 0.497 120.409 119.950 -0.064 0.000 2.065 259 F HA -0.206 4.307 4.527 -0.024 0.000 0.298 259 F C 2.278 178.036 175.800 -0.069 0.000 1.112 259 F CA 1.577 59.529 58.000 -0.081 0.000 1.212 259 F CB -1.171 37.749 39.000 -0.134 0.000 0.975 259 F HN 0.255 nan 8.300 nan 0.000 0.476 260 D N -0.339 120.144 120.400 0.138 0.000 2.149 260 D HA -0.155 4.464 4.640 -0.034 0.000 0.198 260 D C 2.465 178.786 176.300 0.034 0.000 0.990 260 D CA 1.085 55.119 54.000 0.057 0.000 0.839 260 D CB -0.204 40.609 40.800 0.022 0.000 0.948 260 D HN 0.246 nan 8.370 nan 0.000 0.460 261 R N -0.112 120.410 120.500 0.038 0.000 2.075 261 R HA -0.040 4.280 4.340 -0.034 0.000 0.232 261 R C 2.414 178.719 176.300 0.008 0.000 1.126 261 R CA 0.565 56.675 56.100 0.017 0.000 0.963 261 R CB -0.224 30.087 30.300 0.020 0.000 0.858 261 R HN 0.068 nan 8.270 nan 0.000 0.435 262 V N 1.283 121.205 119.914 0.014 0.000 2.244 262 V HA -0.219 3.881 4.120 -0.034 0.000 0.244 262 V C 2.192 178.268 176.094 -0.030 0.000 1.042 262 V CA 1.493 63.782 62.300 -0.018 0.000 1.006 262 V CB -0.517 31.285 31.823 -0.036 0.000 0.641 262 V HN 0.214 nan 8.190 nan 0.000 0.446 263 L N 1.032 122.237 121.223 -0.030 0.000 1.978 263 L HA -0.245 4.075 4.340 -0.034 0.000 0.218 263 L C 2.471 179.341 176.870 -0.001 0.000 1.075 263 L CA 2.734 57.564 54.840 -0.017 0.000 0.767 263 L CB -1.001 41.059 42.059 0.002 0.000 0.890 263 L HN 0.265 nan 8.230 nan 0.000 0.434 264 A N -1.812 121.010 122.820 0.003 0.000 1.940 264 A HA -0.223 4.076 4.320 -0.034 0.000 0.219 264 A C 2.386 179.963 177.584 -0.012 0.000 1.176 264 A CA 2.132 54.169 52.037 -0.001 0.000 0.631 264 A CB -1.000 17.995 19.000 -0.009 0.000 0.814 264 A HN 0.578 nan 8.150 nan 0.000 0.446 265 S N -0.540 115.149 115.700 -0.018 0.000 2.348 265 S HA -0.172 4.278 4.470 -0.034 0.000 0.221 265 S C 2.117 176.703 174.600 -0.024 0.000 1.033 265 S CA 1.523 59.709 58.200 -0.025 0.000 1.010 265 S CB -0.324 62.859 63.200 -0.029 0.000 0.891 265 S HN 0.643 nan 8.310 nan 0.000 0.442 266 R N 0.634 121.120 120.500 -0.023 0.000 2.081 266 R HA 0.008 4.328 4.340 -0.034 0.000 0.235 266 R C 2.291 178.584 176.300 -0.011 0.000 1.131 266 R CA 1.169 57.256 56.100 -0.022 0.000 0.960 266 R CB -0.504 29.780 30.300 -0.026 0.000 0.856 266 R HN 0.357 nan 8.270 nan 0.000 0.436 267 L N -0.703 120.518 121.223 -0.004 0.000 2.072 267 L HA -0.007 4.313 4.340 -0.034 0.000 0.205 267 L C 2.578 179.450 176.870 0.002 0.000 1.079 267 L CA 1.212 56.055 54.840 0.005 0.000 0.752 267 L CB -0.736 41.336 42.059 0.021 0.000 0.906 267 L HN 0.362 nan 8.230 nan 0.000 0.436 268 G N -0.245 108.554 108.800 -0.002 0.000 2.422 268 G HA2 -0.206 3.733 3.960 -0.034 0.000 0.218 268 G HA3 -0.206 3.733 3.960 -0.034 0.000 0.218 268 G C 1.768 176.668 174.900 0.002 0.000 1.146 268 G CA 0.831 45.929 45.100 -0.004 0.000 0.769 268 G HN 0.443 nan 8.290 nan 0.000 0.547 269 A N 0.925 123.745 122.820 -0.000 0.000 1.855 269 A HA 0.007 4.306 4.320 -0.034 0.000 0.215 269 A C 2.346 179.944 177.584 0.024 0.000 1.191 269 A CA 2.122 54.166 52.037 0.011 0.000 0.613 269 A CB -0.479 18.518 19.000 -0.005 0.000 0.829 269 A HN 0.279 nan 8.150 nan 0.000 0.442 270 R N 0.418 120.923 120.500 0.009 0.000 2.103 270 R HA -0.138 4.181 4.340 -0.034 0.000 0.242 270 R C 2.107 178.407 176.300 0.000 0.000 1.142 270 R CA 2.158 58.259 56.100 0.003 0.000 0.960 270 R CB -1.147 29.147 30.300 -0.009 0.000 0.858 270 R HN 0.435 nan 8.270 nan 0.000 0.439 271 A N -0.605 122.215 122.820 0.000 0.000 1.940 271 A HA -0.108 4.192 4.320 -0.034 0.000 0.219 271 A C 2.386 179.976 177.584 0.009 0.000 1.176 271 A CA 1.808 53.843 52.037 -0.004 0.000 0.631 271 A CB -0.607 18.391 19.000 -0.004 0.000 0.814 271 A HN 0.200 nan 8.150 nan 0.000 0.446 272 V N -0.172 119.759 119.914 0.028 0.000 2.453 272 V HA -0.207 3.893 4.120 -0.034 0.000 0.247 272 V C 2.328 178.444 176.094 0.036 0.000 1.048 272 V CA 2.007 64.336 62.300 0.049 0.000 1.049 272 V CB -0.706 31.166 31.823 0.082 0.000 0.672 272 V HN 0.626 nan 8.190 nan 0.000 0.457 273 E N -0.006 120.213 120.200 0.033 0.000 2.160 273 E HA -0.204 4.126 4.350 -0.034 0.000 0.195 273 E C 2.191 178.777 176.600 -0.023 0.000 0.991 273 E CA 1.226 57.626 56.400 0.000 0.000 0.810 273 E CB -0.126 29.582 29.700 0.013 0.000 0.742 273 E HN 0.521 nan 8.360 nan 0.000 0.466 274 L N 0.419 121.632 121.223 -0.016 0.000 2.023 274 L HA -0.153 4.166 4.340 -0.034 0.000 0.205 274 L C 2.504 179.361 176.870 -0.022 0.000 1.073 274 L CA 0.706 55.531 54.840 -0.024 0.000 0.745 274 L CB -0.413 41.629 42.059 -0.029 0.000 0.900 274 L HN 0.181 nan 8.230 nan 0.000 0.435 275 L N -0.122 121.095 121.223 -0.010 0.000 2.013 275 L HA -0.273 4.046 4.340 -0.034 0.000 0.212 275 L C 2.603 179.463 176.870 -0.018 0.000 1.073 275 L CA 1.512 56.349 54.840 -0.005 0.000 0.753 275 L CB -0.542 41.528 42.059 0.018 0.000 0.890 275 L HN 0.325 nan 8.230 nan 0.000 0.432 276 L N -0.321 120.885 121.223 -0.028 0.000 2.046 276 L HA -0.224 4.095 4.340 -0.034 0.000 0.208 276 L C 2.366 179.202 176.870 -0.056 0.000 1.077 276 L CA 1.558 56.367 54.840 -0.052 0.000 0.747 276 L CB -0.648 41.349 42.059 -0.102 0.000 0.896 276 L HN 0.372 nan 8.230 nan 0.000 0.432 277 E N 0.617 120.784 120.200 -0.054 0.000 2.516 277 E HA -0.062 4.267 4.350 -0.034 0.000 0.199 277 E C 1.446 178.024 176.600 -0.038 0.000 1.069 277 E CA 0.601 56.974 56.400 -0.047 0.000 0.876 277 E CB -0.068 29.605 29.700 -0.044 0.000 0.843 277 E HN 0.461 nan 8.360 nan 0.000 0.530 278 G N 1.159 109.937 108.800 -0.037 0.000 2.184 278 G HA2 -0.307 3.633 3.960 -0.034 0.000 0.264 278 G HA3 -0.307 3.633 3.960 -0.034 0.000 0.264 278 G C 0.247 175.128 174.900 -0.032 0.000 0.975 278 G CA 0.512 45.590 45.100 -0.036 0.000 0.642 278 G HN 0.210 nan 8.290 nan 0.000 0.536 279 K N 0.602 120.984 120.400 -0.029 0.000 2.234 279 K HA 0.527 4.827 4.320 -0.034 0.000 0.251 279 K C 0.726 177.312 176.600 -0.024 0.000 1.011 279 K CA 0.842 57.113 56.287 -0.027 0.000 0.889 279 K CB 0.686 33.168 32.500 -0.029 0.000 1.011 279 K HN 1.125 nan 8.250 nan 0.000 0.505 280 G N -2.431 106.356 108.800 -0.022 0.000 2.519 280 G HA2 0.399 4.338 3.960 -0.034 0.000 0.292 280 G HA3 0.399 4.338 3.960 -0.034 0.000 0.292 280 G C 0.223 175.115 174.900 -0.013 0.000 1.507 280 G CA 0.372 45.464 45.100 -0.014 0.000 0.806 280 G HN 0.667 nan 8.290 nan 0.000 0.523 281 G N -0.484 108.311 108.800 -0.007 0.000 2.189 281 G HA2 -0.246 3.693 3.960 -0.034 0.000 0.267 281 G HA3 -0.246 3.693 3.960 -0.034 0.000 0.267 281 G C 0.637 175.518 174.900 -0.032 0.000 0.975 281 G CA 1.137 46.230 45.100 -0.012 0.000 0.644 281 G HN 0.783 nan 8.290 nan 0.000 0.537 282 R N -0.107 120.366 120.500 -0.046 0.000 2.553 282 R HA 0.707 5.027 4.340 -0.034 0.000 0.263 282 R C 0.617 176.840 176.300 -0.128 0.000 1.066 282 R CA 0.113 56.177 56.100 -0.060 0.000 1.135 282 R CB 0.488 30.755 30.300 -0.056 0.000 1.148 282 R HN 0.857 nan 8.270 nan 0.000 0.558 283 C N -1.353 117.870 119.300 -0.129 0.000 2.626 283 C HA 0.769 5.209 4.460 -0.034 0.000 0.310 283 C C 0.484 175.424 174.990 -0.083 0.000 1.191 283 C CA -0.981 57.910 59.018 -0.212 0.000 1.517 283 C CB 0.881 28.408 27.740 -0.355 0.000 2.102 283 C HN 0.663 nan 8.230 nan 0.000 0.479 284 V N 1.472 121.355 119.914 -0.051 0.000 3.109 284 V HA 1.080 5.179 4.120 -0.034 0.000 0.317 284 V C 0.432 176.557 176.094 0.051 0.000 1.074 284 V CA 0.571 62.855 62.300 -0.026 0.000 1.033 284 V CB 0.870 32.679 31.823 -0.023 0.000 1.111 284 V HN 1.871 nan 8.190 nan 0.000 0.458 285 G N 0.053 108.870 108.800 0.028 0.000 2.428 285 G HA2 0.562 4.502 3.960 -0.034 0.000 0.304 285 G HA3 0.562 4.502 3.960 -0.034 0.000 0.304 285 G C -1.969 172.964 174.900 0.055 0.000 1.303 285 G CA -0.284 44.861 45.100 0.076 0.000 0.825 285 G HN 1.120 nan 8.290 nan 0.000 0.484 286 I N -0.019 120.598 120.570 0.079 0.000 2.499 286 I HA 0.626 4.775 4.170 -0.034 0.000 0.288 286 I C -0.987 175.171 176.117 0.068 0.000 1.048 286 I CA -0.562 60.785 61.300 0.078 0.000 1.062 286 I CB 1.903 39.969 38.000 0.110 0.000 1.238 286 I HN 0.504 nan 8.210 nan 0.000 0.426 287 Q N 5.342 125.178 119.800 0.060 0.000 2.323 287 Q HA 0.409 4.729 4.340 -0.034 0.000 0.271 287 Q C -0.456 175.572 176.000 0.046 0.000 1.048 287 Q CA -0.809 55.023 55.803 0.049 0.000 0.792 287 Q CB 1.926 30.713 28.738 0.081 0.000 1.280 287 Q HN 0.784 nan 8.270 nan 0.000 0.441 288 N N 2.057 120.781 118.700 0.039 0.000 2.710 288 N HA -0.286 4.434 4.740 -0.034 0.000 0.249 288 N C -0.600 174.945 175.510 0.058 0.000 1.059 288 N CA 0.755 53.834 53.050 0.048 0.000 0.720 288 N CB -0.876 37.633 38.487 0.037 0.000 0.983 288 N HN 0.838 nan 8.380 nan 0.000 0.544 289 N N -0.965 117.783 118.700 0.079 0.000 2.776 289 N HA -0.212 4.507 4.740 -0.034 0.000 0.249 289 N C -1.407 174.127 175.510 0.040 0.000 1.111 289 N CA 1.635 54.729 53.050 0.073 0.000 0.711 289 N CB -0.588 37.943 38.487 0.072 0.000 1.065 289 N HN 0.719 nan 8.380 nan 0.000 0.556 290 Q N -0.444 119.378 119.800 0.037 0.000 2.416 290 Q HA 0.523 4.843 4.340 -0.034 0.000 0.281 290 Q C -0.588 175.421 176.000 0.016 0.000 1.067 290 Q CA -0.778 55.037 55.803 0.019 0.000 0.809 290 Q CB 1.562 30.308 28.738 0.015 0.000 1.418 290 Q HN 0.155 nan 8.270 nan 0.000 0.411 291 L N 2.357 123.580 121.223 0.000 0.000 2.360 291 L HA 0.500 4.820 4.340 -0.034 0.000 0.276 291 L C -0.072 176.777 176.870 -0.034 0.000 1.121 291 L CA -0.485 54.347 54.840 -0.012 0.000 0.845 291 L CB 0.296 42.345 42.059 -0.016 0.000 1.143 291 L HN 0.488 nan 8.230 nan 0.000 0.452 292 V N 0.548 120.424 119.914 -0.065 0.000 3.141 292 V HA 0.871 4.971 4.120 -0.034 0.000 0.312 292 V C -1.397 174.539 176.094 -0.265 0.000 1.157 292 V CA -0.818 61.390 62.300 -0.154 0.000 1.041 292 V CB 2.448 34.201 31.823 -0.115 0.000 1.071 292 V HN 0.867 nan 8.190 nan 0.000 0.441 293 D N -0.693 119.437 120.400 -0.450 0.000 2.837 293 D HA 0.639 5.258 4.640 -0.034 0.000 0.220 293 D C -1.023 174.896 176.300 -0.636 0.000 1.236 293 D CA -0.570 53.170 54.000 -0.433 0.000 0.838 293 D CB 1.586 42.271 40.800 -0.192 0.000 1.647 293 D HN 0.752 nan 8.370 nan 0.000 0.486 294 H N 0.131 119.198 119.070 -0.005 0.000 2.869 294 H HA 0.505 5.040 4.556 -0.035 0.000 0.342 294 H C -1.113 174.206 175.328 -0.015 0.000 1.250 294 H CA -0.812 55.235 56.048 -0.002 0.000 1.217 294 H CB 1.405 31.175 29.762 0.015 0.000 1.917 294 H HN 0.620 nan 8.280 nan 0.000 0.586 295 D N -0.195 120.292 120.400 0.145 0.000 2.198 295 D HA 0.206 4.826 4.640 -0.034 0.000 0.245 295 D C 1.261 177.601 176.300 0.068 0.000 1.079 295 D CA -0.356 53.681 54.000 0.063 0.000 0.854 295 D CB 0.795 41.623 40.800 0.047 0.000 1.148 295 D HN 0.377 nan 8.370 nan 0.000 0.456 296 I N 3.087 123.673 120.570 0.026 0.000 2.163 296 I HA -0.289 3.861 4.170 -0.034 0.000 0.243 296 I C 2.290 178.446 176.117 0.065 0.000 1.085 296 I CA 1.269 62.588 61.300 0.033 0.000 1.347 296 I CB -0.318 37.673 38.000 -0.015 0.000 1.044 296 I HN 0.567 nan 8.210 nan 0.000 0.408 297 A N 1.118 123.963 122.820 0.043 0.000 1.986 297 A HA -0.267 4.032 4.320 -0.034 0.000 0.220 297 A C 2.171 179.776 177.584 0.034 0.000 1.171 297 A CA 2.290 54.349 52.037 0.036 0.000 0.640 297 A CB -0.673 18.338 19.000 0.020 0.000 0.811 297 A HN 0.717 nan 8.150 nan 0.000 0.451 298 E N -0.920 119.301 120.200 0.034 0.000 2.216 298 E HA 0.315 4.644 4.350 -0.034 0.000 0.192 298 E C 1.877 178.481 176.600 0.005 0.000 0.973 298 E CA 0.707 57.118 56.400 0.018 0.000 0.851 298 E CB -0.405 29.304 29.700 0.016 0.000 0.804 298 E HN 0.348 nan 8.360 nan 0.000 0.477 299 A N 1.619 124.455 122.820 0.027 0.000 1.930 299 A HA -0.016 4.283 4.320 -0.034 0.000 0.217 299 A C 2.247 179.857 177.584 0.043 0.000 1.175 299 A CA 0.936 52.977 52.037 0.007 0.000 0.627 299 A CB -0.671 18.378 19.000 0.083 0.000 0.815 299 A HN 0.297 nan 8.150 nan 0.000 0.443 300 L N -0.632 120.637 121.223 0.076 0.000 2.201 300 L HA -0.041 4.279 4.340 -0.034 0.000 0.212 300 L C 1.993 178.885 176.870 0.036 0.000 1.105 300 L CA 0.247 55.130 54.840 0.073 0.000 0.775 300 L CB -0.695 41.422 42.059 0.096 0.000 0.913 300 L HN 0.464 nan 8.230 nan 0.000 0.440 304 K N 0.432 120.827 120.400 -0.009 0.000 2.328 304 K HA 0.292 4.591 4.320 -0.034 0.000 0.246 304 K C -1.159 175.452 176.600 0.018 0.000 0.955 304 K CA -0.661 55.631 56.287 0.008 0.000 0.817 304 K CB 1.717 34.212 32.500 -0.008 0.000 1.208 304 K HN 0.557 nan 8.250 nan 0.000 0.432 305 H N 0.938 119.987 119.070 -0.036 0.000 2.604 305 H HA 0.234 4.770 4.556 -0.034 0.000 0.306 305 H C -0.721 174.587 175.328 -0.034 0.000 1.075 305 H CA 0.071 56.094 56.048 -0.043 0.000 1.357 305 H CB 0.714 30.449 29.762 -0.044 0.000 1.426 305 H HN 0.613 nan 8.280 nan 0.000 0.470 306 T N 3.174 117.303 114.554 -0.709 0.000 2.907 306 T HA 0.573 4.903 4.350 -0.034 0.000 0.290 306 T C 0.029 174.350 174.700 -0.632 0.000 1.066 306 T CA -0.766 61.027 62.100 -0.512 0.000 1.012 306 T CB 1.271 69.996 68.868 -0.239 0.000 1.184 306 T HN 0.623 nan 8.240 nan 0.000 0.522 307 I N -1.962 118.436 120.570 -0.287 0.000 3.133 307 I HA 0.657 4.807 4.170 -0.034 0.000 0.311 307 I C -0.779 175.309 176.117 -0.049 0.000 1.072 307 I CA -1.091 60.139 61.300 -0.117 0.000 1.015 307 I CB 1.575 39.571 38.000 -0.007 0.000 1.233 307 I HN 0.460 nan 8.210 nan 0.000 0.473 308 D N 2.514 122.923 120.400 0.015 0.000 2.402 308 D HA 0.060 4.679 4.640 -0.034 0.000 0.235 308 D C 0.847 177.168 176.300 0.035 0.000 1.226 308 D CA 0.073 54.081 54.000 0.013 0.000 0.918 308 D CB 0.939 41.747 40.800 0.013 0.000 1.043 308 D HN 0.512 nan 8.370 nan 0.000 0.506 309 Q N 2.626 122.444 119.800 0.030 0.000 2.197 309 Q HA -0.227 4.092 4.340 -0.034 0.000 0.207 309 Q C 1.714 177.776 176.000 0.103 0.000 0.984 309 Q CA 1.040 56.889 55.803 0.077 0.000 0.869 309 Q CB -0.064 28.704 28.738 0.049 0.000 0.906 309 Q HN 0.377 nan 8.270 nan 0.000 0.426 310 R N 0.591 121.121 120.500 0.050 0.000 2.120 310 R HA -0.017 4.303 4.340 -0.034 0.000 0.234 310 R C 2.079 178.386 176.300 0.011 0.000 1.123 310 R CA 1.235 57.350 56.100 0.026 0.000 0.975 310 R CB -0.293 30.011 30.300 0.007 0.000 0.866 310 R HN 0.229 nan 8.270 nan 0.000 0.446 311 M N -1.359 118.248 119.600 0.011 0.000 2.229 311 M HA -0.141 4.319 4.480 -0.034 0.000 0.264 311 M C 1.635 177.947 176.300 0.019 0.000 1.063 311 M CA 1.493 56.775 55.300 -0.031 0.000 1.114 311 M CB -0.235 32.311 32.600 -0.090 0.000 1.387 311 M HN 0.235 nan 8.290 nan 0.000 0.420 312 Y N 0.452 120.731 120.300 -0.034 0.000 2.242 312 Y HA -0.179 4.349 4.550 -0.036 0.000 0.291 312 Y C 2.263 178.158 175.900 -0.008 0.000 1.137 312 Y CA 1.490 59.583 58.100 -0.011 0.000 1.181 312 Y CB -0.061 38.404 38.460 0.009 0.000 0.989 312 Y HN 0.181 nan 8.280 nan 0.000 0.527 313 A N 0.269 123.031 122.820 -0.096 0.000 1.855 313 A HA -0.196 4.103 4.320 -0.034 0.000 0.215 313 A C 2.105 179.605 177.584 -0.140 0.000 1.191 313 A CA 1.597 53.556 52.037 -0.130 0.000 0.613 313 A CB -1.300 17.680 19.000 -0.034 0.000 0.829 313 A HN 0.534 nan 8.150 nan 0.000 0.442 314 L N 0.825 121.992 121.223 -0.093 0.000 2.021 314 L HA -0.250 4.069 4.340 -0.034 0.000 0.215 314 L C 2.737 179.543 176.870 -0.107 0.000 1.074 314 L CA 2.927 57.717 54.840 -0.084 0.000 0.760 314 L CB -0.861 41.155 42.059 -0.072 0.000 0.889 314 L HN 0.544 nan 8.230 nan 0.000 0.433 315 S N -0.680 114.937 115.700 -0.139 0.000 2.378 315 S HA -0.362 4.087 4.470 -0.034 0.000 0.229 315 S C 2.107 176.612 174.600 -0.157 0.000 1.052 315 S CA 2.159 60.269 58.200 -0.149 0.000 1.084 315 S CB -0.554 62.529 63.200 -0.194 0.000 0.950 315 S HN 0.622 nan 8.310 nan 0.000 0.440 316 K N 0.676 120.938 120.400 -0.230 0.000 2.097 316 K HA -0.042 4.257 4.320 -0.034 0.000 0.206 316 K C 2.412 178.950 176.600 -0.102 0.000 1.049 316 K CA 1.742 57.920 56.287 -0.180 0.000 0.933 316 K CB -0.185 32.182 32.500 -0.222 0.000 0.717 316 K HN 0.612 nan 8.250 nan 0.000 0.442 317 E N 0.503 120.649 120.200 -0.089 0.000 2.158 317 E HA -0.060 4.269 4.350 -0.034 0.000 0.191 317 E C 1.668 178.241 176.600 -0.045 0.000 0.982 317 E CA 0.651 57.017 56.400 -0.057 0.000 0.823 317 E CB 0.132 29.803 29.700 -0.050 0.000 0.766 317 E HN 0.212 nan 8.360 nan 0.000 0.468 318 L N 0.194 121.387 121.223 -0.049 0.000 2.492 318 L HA 0.068 4.387 4.340 -0.034 0.000 0.223 318 L C 2.083 178.936 176.870 -0.030 0.000 1.132 318 L CA 0.214 55.032 54.840 -0.037 0.000 0.850 318 L CB 0.086 42.121 42.059 -0.039 0.000 0.966 318 L HN 0.013 nan 8.230 nan 0.000 0.454 319 S N -0.259 115.422 115.700 -0.033 0.000 2.671 319 S HA 0.210 4.659 4.470 -0.034 0.000 0.220 319 S C 0.967 175.559 174.600 -0.014 0.000 0.951 319 S CA -0.318 57.870 58.200 -0.021 0.000 0.932 319 S CB -0.187 62.996 63.200 -0.028 0.000 0.777 319 S HN 0.137 nan 8.310 nan 0.000 0.508 320 I N 0.000 120.559 120.570 -0.018 0.000 2.984 320 I HA 0.000 4.149 4.170 -0.034 0.000 0.288 320 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 320 I CB 0.000 37.990 38.000 -0.016 0.000 1.214 320 I HN 0.000 nan 8.210 nan 0.000 0.494