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 1g9h_1_A DATA FIRST_RESID 1 DATA SEQUENCE TPTTFVHLFE WNWQDVAQEc EQYLGPKGYA AVQVSPPNEH ITGSQWWTRY DATA SEQUENCE QPVSYELQSR GGNRAQFIDM VNRcSAAGVD IYVDTLINHM AAGSGTGTAG DATA SEQUENCE NSFGNKSFPI YSPQDFHESc TINNSDYGND RYRVQNcELV GLADLDTASN DATA SEQUENCE YVQNTIAAYI NDLQAIGVKG FRFDASKHVA ASDIQSLMAK VNGSPVVFQE DATA SEQUENCE VIDQGGEAVG ASEYLSTGLV TEFKYSTELG NTFRNGSLAW LSNFGEGWGF DATA SEQUENCE MPSSSAVVFV DNHDNQRGHG GAGNVITFED GRLYDLANVF MLAYPYGYPK DATA SEQUENCE VMSSYDFHGD TDAGGPNVPV HNNGNLEcFA SNWKcEHRWS YIAGGVDFRN DATA SEQUENCE NTADNWAVTN WWDNTNNQIS FGRGSSGHMA INKEDSTLTA TVQTDMASGQ DATA SEQUENCE YcNVLKGELS ADAKScSGEV ITVNSDGTIN LNIGAWDAMA IHKNAKLN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.688 174.700 -0.019 0.000 1.109 1 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 1 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 2 P HA 0.212 nan 4.420 nan 0.000 0.264 2 P C 0.585 177.922 177.300 0.062 0.000 1.193 2 P CA 0.169 63.286 63.100 0.028 0.000 0.763 2 P CB 0.824 32.541 31.700 0.029 0.000 0.810 3 T N -1.507 113.117 114.554 0.117 0.000 3.092 3 T HA 0.134 4.450 4.350 -0.056 0.000 0.273 3 T C 0.274 175.206 174.700 0.387 0.000 0.898 3 T CA 0.025 62.247 62.100 0.202 0.000 0.868 3 T CB -0.070 68.928 68.868 0.218 0.000 1.228 3 T HN 0.368 nan 8.240 nan 0.000 0.555 4 T N 2.732 117.487 114.554 0.335 0.000 2.886 4 T HA 0.698 5.014 4.350 -0.056 0.000 0.292 4 T C -1.024 173.921 174.700 0.409 0.000 1.012 4 T CA -0.849 61.453 62.100 0.337 0.000 0.982 4 T CB 1.703 70.629 68.868 0.097 0.000 1.018 4 T HN 0.412 nan 8.240 nan 0.000 0.451 5 F N 0.824 120.813 119.950 0.065 0.000 2.585 5 F HA 0.955 5.448 4.527 -0.057 0.000 0.350 5 F C -0.810 175.015 175.800 0.041 0.000 1.074 5 F CA -1.345 56.669 58.000 0.024 0.000 1.032 5 F CB 1.016 39.925 39.000 -0.150 0.000 1.330 5 F HN 0.459 nan 8.300 nan 0.000 0.495 6 V N 0.009 119.906 119.914 -0.029 0.000 2.841 6 V HA 0.331 4.417 4.120 -0.056 0.000 0.310 6 V C -1.641 174.373 176.094 -0.132 0.000 1.090 6 V CA -0.539 61.630 62.300 -0.218 0.000 0.930 6 V CB 1.893 33.457 31.823 -0.432 0.000 1.014 6 V HN 1.033 nan 8.190 nan 0.000 0.425 7 H N 6.629 125.544 119.070 -0.258 0.000 2.685 7 H HA 0.429 4.951 4.556 -0.057 0.000 0.286 7 H C -0.594 174.609 175.328 -0.207 0.000 1.102 7 H CA -0.782 55.188 56.048 -0.131 0.000 1.254 7 H CB 1.034 30.750 29.762 -0.078 0.000 1.397 7 H HN 0.592 nan 8.280 nan 0.000 0.473 8 L N 7.825 128.899 121.223 -0.247 0.000 2.423 8 L HA 0.075 4.381 4.340 -0.056 0.000 0.249 8 L C 0.030 176.768 176.870 -0.221 0.000 1.276 8 L CA -0.315 54.112 54.840 -0.688 0.000 1.199 8 L CB -0.591 40.887 42.059 -0.969 0.000 1.407 8 L HN 0.596 nan 8.230 nan 0.000 0.410 9 F N 4.193 123.882 119.950 -0.435 0.000 2.571 9 F HA -0.064 4.430 4.527 -0.055 0.000 0.390 9 F C 1.168 177.180 175.800 0.353 0.000 1.043 9 F CA 0.341 58.175 58.000 -0.278 0.000 1.164 9 F CB 0.174 38.892 39.000 -0.471 0.000 1.049 9 F HN 0.492 nan 8.300 nan 0.000 0.552 10 E N 2.925 123.071 120.200 -0.089 0.000 3.286 10 E HA -0.280 4.036 4.350 -0.056 0.000 0.292 10 E C -1.000 175.734 176.600 0.224 0.000 0.928 10 E CA 0.753 57.136 56.400 -0.027 0.000 0.982 10 E CB -1.532 28.044 29.700 -0.208 0.000 1.500 10 E HN 0.630 nan 8.360 nan 0.000 0.441 11 W N 2.352 123.611 121.300 -0.067 0.000 2.287 11 W HA 0.225 4.851 4.660 -0.056 0.000 0.313 11 W C 1.248 177.652 176.519 -0.191 0.000 1.267 11 W CA -0.222 56.985 57.345 -0.229 0.000 1.201 11 W CB 0.188 29.516 29.460 -0.220 0.000 1.196 11 W HN 0.065 nan 8.180 nan 0.000 0.536 12 N N 1.162 119.785 118.700 -0.129 0.000 2.399 12 N HA 0.054 4.760 4.740 -0.056 0.000 0.250 12 N C 0.579 176.110 175.510 0.035 0.000 1.272 12 N CA -0.383 52.485 53.050 -0.304 0.000 0.928 12 N CB 0.344 38.660 38.487 -0.285 0.000 1.158 12 N HN 0.624 nan 8.380 nan 0.000 0.463 13 W N -1.142 120.216 121.300 0.096 0.000 2.374 13 W HA -0.130 4.496 4.660 -0.057 0.000 0.288 13 W C 1.927 178.463 176.519 0.029 0.000 1.218 13 W CA -0.099 57.291 57.345 0.074 0.000 1.245 13 W CB -0.131 29.390 29.460 0.100 0.000 1.126 13 W HN 0.570 nan 8.180 nan 0.000 0.545 14 Q N 0.269 120.190 119.800 0.202 0.000 2.123 14 Q HA -0.162 4.144 4.340 -0.056 0.000 0.199 14 Q C 1.689 177.730 176.000 0.068 0.000 0.966 14 Q CA 1.215 57.077 55.803 0.099 0.000 0.845 14 Q CB -0.256 28.509 28.738 0.046 0.000 0.907 14 Q HN 0.208 nan 8.270 nan 0.000 0.439 15 D N -0.012 120.433 120.400 0.074 0.000 2.117 15 D HA -0.108 4.498 4.640 -0.056 0.000 0.198 15 D C 1.958 178.433 176.300 0.291 0.000 0.982 15 D CA 0.827 54.900 54.000 0.121 0.000 0.828 15 D CB 0.066 40.783 40.800 -0.138 0.000 0.967 15 D HN 0.026 nan 8.370 nan 0.000 0.464 16 V N 1.406 121.510 119.914 0.317 0.000 2.358 16 V HA -0.218 3.868 4.120 -0.056 0.000 0.246 16 V C 2.544 178.703 176.094 0.108 0.000 1.047 16 V CA 1.739 64.190 62.300 0.252 0.000 1.035 16 V CB -0.763 31.204 31.823 0.240 0.000 0.658 16 V HN 0.162 nan 8.190 nan 0.000 0.452 17 A N -0.685 122.181 122.820 0.076 0.000 1.883 17 A HA -0.300 3.986 4.320 -0.056 0.000 0.217 17 A C 2.182 179.750 177.584 -0.027 0.000 1.186 17 A CA 2.059 54.099 52.037 0.004 0.000 0.624 17 A CB -0.499 18.503 19.000 0.003 0.000 0.822 17 A HN 0.630 nan 8.150 nan 0.000 0.444 18 Q N -1.304 118.449 119.800 -0.079 0.000 2.119 18 Q HA -0.193 4.114 4.340 -0.056 0.000 0.201 18 Q C 2.080 177.997 176.000 -0.139 0.000 0.972 18 Q CA 1.474 57.143 55.803 -0.222 0.000 0.847 18 Q CB -0.122 28.271 28.738 -0.575 0.000 0.903 18 Q HN 0.710 nan 8.270 nan 0.000 0.433 19 E N 0.195 120.419 120.200 0.040 0.000 2.106 19 E HA -0.143 4.174 4.350 -0.056 0.000 0.192 19 E C 1.779 178.467 176.600 0.147 0.000 0.984 19 E CA 0.963 57.509 56.400 0.243 0.000 0.806 19 E CB -0.194 29.729 29.700 0.372 0.000 0.750 19 E HN 0.299 nan 8.360 nan 0.000 0.458 20 c N 0.490 119.124 118.600 0.056 0.000 2.432 20 c HA -0.102 4.434 4.570 -0.056 0.000 0.277 20 c C 2.354 176.469 174.090 0.042 0.000 1.249 20 c CA 1.162 57.507 56.329 0.026 0.000 1.725 20 c CB -0.841 41.657 42.510 -0.020 0.000 2.028 20 c HN 0.536 nan 8.230 nan 0.000 0.477 21 E N 0.007 120.223 120.200 0.027 0.000 2.072 21 E HA -0.201 4.115 4.350 -0.056 0.000 0.190 21 E C 2.219 178.854 176.600 0.058 0.000 0.982 21 E CA 1.062 57.476 56.400 0.025 0.000 0.803 21 E CB -0.200 29.499 29.700 -0.002 0.000 0.755 21 E HN 0.693 nan 8.360 nan 0.000 0.453 22 Q N -1.298 118.558 119.800 0.094 0.000 2.269 22 Q HA -0.042 4.264 4.340 -0.056 0.000 0.201 22 Q C 0.966 177.117 176.000 0.251 0.000 0.946 22 Q CA 0.894 56.790 55.803 0.155 0.000 0.877 22 Q CB 0.334 29.177 28.738 0.173 0.000 0.963 22 Q HN 0.298 nan 8.270 nan 0.000 0.472 23 Y N -0.911 119.468 120.300 0.131 0.000 3.012 23 Y HA 0.140 4.656 4.550 -0.057 0.000 0.236 23 Y C 1.539 177.549 175.900 0.182 0.000 1.017 23 Y CA -0.099 58.103 58.100 0.169 0.000 1.364 23 Y CB 0.206 38.796 38.460 0.218 0.000 1.491 23 Y HN -0.142 nan 8.280 nan 0.000 0.435 24 L N 0.077 121.458 121.223 0.263 0.000 2.042 24 L HA -0.142 4.164 4.340 -0.056 0.000 0.210 24 L C 2.483 179.440 176.870 0.144 0.000 1.076 24 L CA 1.702 56.664 54.840 0.203 0.000 0.749 24 L CB -1.140 40.952 42.059 0.056 0.000 0.893 24 L HN 0.459 nan 8.230 nan 0.000 0.432 25 G N 0.436 109.279 108.800 0.072 0.000 2.453 25 G HA2 -0.169 3.757 3.960 -0.056 0.000 0.215 25 G HA3 -0.169 3.757 3.960 -0.056 0.000 0.215 25 G C -0.557 174.349 174.900 0.010 0.000 1.201 25 G CA 0.719 45.842 45.100 0.037 0.000 0.784 25 G HN 0.310 nan 8.290 nan 0.000 0.545 26 P HA -0.045 nan 4.420 nan 0.000 0.216 26 P C 1.734 178.984 177.300 -0.083 0.000 1.150 26 P CA 1.123 64.196 63.100 -0.046 0.000 0.837 26 P CB 0.119 31.790 31.700 -0.049 0.000 0.786 27 K N -1.760 118.554 120.400 -0.143 0.000 2.486 27 K HA 0.148 4.434 4.320 -0.056 0.000 0.194 27 K C 1.348 177.901 176.600 -0.080 0.000 1.033 27 K CA 0.936 57.134 56.287 -0.148 0.000 1.004 27 K CB -0.776 31.558 32.500 -0.277 0.000 0.798 27 K HN 0.231 nan 8.250 nan 0.000 0.495 28 G N 1.137 109.924 108.800 -0.021 0.000 2.136 28 G HA2 -0.287 3.639 3.960 -0.056 0.000 0.242 28 G HA3 -0.287 3.639 3.960 -0.056 0.000 0.242 28 G C -0.260 174.629 174.900 -0.018 0.000 0.989 28 G CA -0.178 44.903 45.100 -0.032 0.000 0.682 28 G HN 0.263 nan 8.290 nan 0.000 0.522 29 Y N -0.003 120.307 120.300 0.016 0.000 2.511 29 Y HA 0.368 4.884 4.550 -0.056 0.000 0.332 29 Y C 1.819 177.737 175.900 0.030 0.000 1.177 29 Y CA 0.727 58.854 58.100 0.046 0.000 1.422 29 Y CB 1.087 39.575 38.460 0.047 0.000 1.271 29 Y HN 0.210 nan 8.280 nan 0.000 0.550 30 A N 3.112 126.059 122.820 0.212 0.000 1.897 30 A HA 0.376 4.662 4.320 -0.056 0.000 0.215 30 A C 0.950 178.544 177.584 0.017 0.000 1.181 30 A CA 1.448 53.562 52.037 0.128 0.000 0.620 30 A CB -0.288 18.831 19.000 0.199 0.000 0.821 30 A HN 0.791 nan 8.150 nan 0.000 0.443 31 A N -2.578 120.237 122.820 -0.008 0.000 2.564 31 A HA 0.589 4.875 4.320 -0.056 0.000 0.291 31 A C -1.533 175.932 177.584 -0.198 0.000 1.102 31 A CA -0.257 51.601 52.037 -0.299 0.000 0.660 31 A CB 0.644 19.063 19.000 -0.968 0.000 1.283 31 A HN 0.548 nan 8.150 nan 0.000 0.430 32 V N 1.270 121.005 119.914 -0.299 0.000 2.531 32 V HA 0.476 4.562 4.120 -0.056 0.000 0.301 32 V C -0.184 175.884 176.094 -0.044 0.000 1.034 32 V CA -0.407 61.807 62.300 -0.144 0.000 0.865 32 V CB 1.580 33.304 31.823 -0.164 0.000 0.995 32 V HN 0.887 nan 8.190 nan 0.000 0.424 33 Q N 4.088 123.995 119.800 0.179 0.000 2.314 33 Q HA 0.549 4.855 4.340 -0.056 0.000 0.257 33 Q C -0.540 175.648 176.000 0.312 0.000 0.975 33 Q CA -0.401 55.589 55.803 0.312 0.000 0.933 33 Q CB 1.629 30.618 28.738 0.418 0.000 1.195 33 Q HN 0.790 nan 8.270 nan 0.000 0.426 34 V N 1.266 121.344 119.914 0.273 0.000 2.973 34 V HA 0.559 4.645 4.120 -0.056 0.000 0.314 34 V C 0.172 176.529 176.094 0.439 0.000 1.066 34 V CA -0.853 61.667 62.300 0.368 0.000 1.021 34 V CB 1.638 33.639 31.823 0.296 0.000 1.076 34 V HN 0.732 nan 8.190 nan 0.000 0.462 35 S N 2.706 118.722 115.700 0.527 0.000 2.585 35 S HA 0.333 4.769 4.470 -0.056 0.000 0.273 35 S C -2.378 172.448 174.600 0.377 0.000 1.339 35 S CA -0.369 58.081 58.200 0.416 0.000 1.028 35 S CB 0.309 63.686 63.200 0.296 0.000 0.906 35 S HN 0.837 nan 8.310 nan 0.000 0.528 36 P HA 0.013 nan 4.420 nan 0.000 0.256 36 P C -1.885 175.581 177.300 0.277 0.000 1.173 36 P CA -0.603 62.578 63.100 0.136 0.000 0.768 36 P CB 0.081 31.726 31.700 -0.091 0.000 0.758 37 P HA -0.053 nan 4.420 nan 0.000 0.251 37 P C -0.074 177.340 177.300 0.191 0.000 1.223 37 P CA 0.545 63.825 63.100 0.301 0.000 0.796 37 P CB 0.217 31.754 31.700 -0.272 0.000 1.068 38 N N 0.627 119.440 118.700 0.188 0.000 2.408 38 N HA 0.022 4.728 4.740 -0.056 0.000 0.260 38 N C -0.144 175.459 175.510 0.154 0.000 1.242 38 N CA -0.400 52.728 53.050 0.131 0.000 0.959 38 N CB 1.013 39.532 38.487 0.054 0.000 1.201 38 N HN -0.034 nan 8.380 nan 0.000 0.511 39 E N -0.039 120.193 120.200 0.054 0.000 2.415 39 E HA -0.042 4.274 4.350 -0.056 0.000 0.263 39 E C -0.730 175.877 176.600 0.011 0.000 0.995 39 E CA 0.097 56.482 56.400 -0.026 0.000 0.915 39 E CB 0.158 29.833 29.700 -0.041 0.000 0.951 39 E HN 0.771 nan 8.360 nan 0.000 0.449 40 H N 1.794 120.877 119.070 0.022 0.000 2.931 40 H HA 0.412 4.935 4.556 -0.056 0.000 0.331 40 H C 0.032 175.391 175.328 0.052 0.000 1.273 40 H CA -1.061 54.997 56.048 0.018 0.000 1.171 40 H CB 0.259 30.034 29.762 0.021 0.000 1.898 40 H HN 0.471 nan 8.280 nan 0.000 0.562 41 I N -0.103 120.612 120.570 0.242 0.000 2.836 41 I HA 0.255 4.391 4.170 -0.056 0.000 0.285 41 I C 0.312 176.557 176.117 0.213 0.000 1.174 41 I CA -0.485 60.961 61.300 0.244 0.000 1.405 41 I CB 0.909 39.093 38.000 0.306 0.000 1.385 41 I HN 0.825 nan 8.210 nan 0.000 0.594 42 T N 2.134 116.770 114.554 0.137 0.000 2.813 42 T HA 0.647 4.964 4.350 -0.056 0.000 0.297 42 T C 0.334 175.072 174.700 0.064 0.000 1.036 42 T CA 0.097 62.242 62.100 0.075 0.000 1.044 42 T CB 1.051 69.943 68.868 0.041 0.000 0.993 42 T HN 1.718 nan 8.240 nan 0.000 0.535 43 G N -0.111 108.696 108.800 0.012 0.000 2.335 43 G HA2 0.261 4.187 3.960 -0.056 0.000 0.592 43 G HA3 0.261 4.187 3.960 -0.056 0.000 0.592 43 G C 0.314 175.150 174.900 -0.107 0.000 1.442 43 G CA 0.072 45.139 45.100 -0.055 0.000 0.976 43 G HN 1.408 nan 8.290 nan 0.000 0.652 44 S N -0.592 115.021 115.700 -0.145 0.000 2.478 44 S HA 0.135 4.571 4.470 -0.056 0.000 0.222 44 S C 0.968 175.429 174.600 -0.232 0.000 1.008 44 S CA 0.974 59.084 58.200 -0.150 0.000 0.928 44 S CB 0.012 63.150 63.200 -0.104 0.000 0.781 44 S HN 0.764 nan 8.310 nan 0.000 0.518 45 Q N 1.521 121.060 119.800 -0.436 0.000 2.428 45 Q HA 0.089 4.395 4.340 -0.056 0.000 0.276 45 Q C 1.199 176.852 176.000 -0.579 0.000 1.059 45 Q CA 0.313 55.699 55.803 -0.694 0.000 0.923 45 Q CB 0.145 27.909 28.738 -1.623 0.000 1.283 45 Q HN 0.714 nan 8.270 nan 0.000 0.447 46 W N 2.856 123.982 121.300 -0.290 0.000 2.402 46 W HA -0.125 4.502 4.660 -0.055 0.000 0.286 46 W C 0.727 177.316 176.519 0.117 0.000 1.221 46 W CA 0.681 58.015 57.345 -0.019 0.000 1.257 46 W CB -0.618 29.022 29.460 0.300 0.000 1.120 46 W HN 0.856 nan 8.180 nan 0.000 0.551 47 W N 3.600 124.413 121.300 -0.812 0.000 2.848 47 W HA -0.031 4.595 4.660 -0.057 0.000 0.241 47 W C 1.684 178.121 176.519 -0.137 0.000 1.289 47 W CA 1.318 58.275 57.345 -0.646 0.000 1.396 47 W CB -1.928 26.826 29.460 -1.177 0.000 1.138 47 W HN -0.069 nan 8.180 nan 0.000 0.677 48 T N -0.810 113.684 114.554 -0.100 0.000 2.962 48 T HA -0.130 4.186 4.350 -0.056 0.000 0.270 48 T C 1.750 176.436 174.700 -0.022 0.000 1.088 48 T CA 0.684 62.807 62.100 0.040 0.000 1.127 48 T CB -0.343 68.483 68.868 -0.070 0.000 0.883 48 T HN -0.025 nan 8.240 nan 0.000 0.493 49 R N 0.399 120.770 120.500 -0.215 0.000 2.189 49 R HA 0.055 4.362 4.340 -0.056 0.000 0.223 49 R C 0.919 177.004 176.300 -0.359 0.000 1.092 49 R CA 0.755 56.550 56.100 -0.508 0.000 0.989 49 R CB -0.715 29.285 30.300 -0.499 0.000 0.876 49 R HN 0.602 nan 8.270 nan 0.000 0.457 50 Y N 0.590 120.991 120.300 0.168 0.000 2.495 50 Y HA 0.192 4.708 4.550 -0.056 0.000 0.293 50 Y C 0.403 176.448 175.900 0.243 0.000 1.186 50 Y CA -0.022 58.221 58.100 0.239 0.000 1.266 50 Y CB 0.430 39.064 38.460 0.291 0.000 1.101 50 Y HN -0.139 nan 8.280 nan 0.000 0.517 51 Q N 1.358 121.311 119.800 0.255 0.000 2.798 51 Q HA 0.278 4.584 4.340 -0.056 0.000 0.250 51 Q C -2.784 173.284 176.000 0.114 0.000 1.006 51 Q CA -2.026 53.899 55.803 0.202 0.000 0.759 51 Q CB 1.384 30.247 28.738 0.207 0.000 1.201 51 Q HN 0.088 nan 8.270 nan 0.000 0.486 52 P HA 0.010 nan 4.420 nan 0.000 0.271 52 P C 0.253 177.459 177.300 -0.157 0.000 1.218 52 P CA -0.068 63.022 63.100 -0.016 0.000 0.780 52 P CB 1.267 32.953 31.700 -0.023 0.000 0.901 53 V N 0.216 120.055 119.914 -0.127 0.000 3.151 53 V HA 0.116 4.202 4.120 -0.056 0.000 0.241 53 V C 0.915 176.970 176.094 -0.066 0.000 1.173 53 V CA 1.459 63.711 62.300 -0.080 0.000 1.154 53 V CB 0.301 32.101 31.823 -0.038 0.000 0.898 53 V HN 0.801 nan 8.190 nan 0.000 0.473 54 S N -2.278 113.314 115.700 -0.181 0.000 2.727 54 S HA 0.474 4.910 4.470 -0.056 0.000 0.278 54 S C -0.785 173.595 174.600 -0.367 0.000 1.186 54 S CA -0.384 57.610 58.200 -0.344 0.000 0.836 54 S CB 0.971 64.070 63.200 -0.168 0.000 1.186 54 S HN -0.021 nan 8.310 nan 0.000 0.499 55 Y N 0.814 120.964 120.300 -0.250 0.000 2.571 55 Y HA 0.462 4.979 4.550 -0.056 0.000 0.275 55 Y C 0.617 176.398 175.900 -0.197 0.000 1.179 55 Y CA -1.127 56.720 58.100 -0.421 0.000 1.242 55 Y CB -0.576 37.511 38.460 -0.621 0.000 1.126 55 Y HN 0.598 nan 8.280 nan 0.000 0.524 56 E N 0.757 120.963 120.200 0.010 0.000 2.360 56 E HA 0.142 4.458 4.350 -0.056 0.000 0.269 56 E C -0.105 176.527 176.600 0.052 0.000 1.022 56 E CA -0.194 56.229 56.400 0.039 0.000 0.887 56 E CB 0.841 30.553 29.700 0.019 0.000 0.990 56 E HN 0.216 nan 8.360 nan 0.000 0.426 57 L N 3.777 125.036 121.223 0.061 0.000 2.672 57 L HA 0.066 4.372 4.340 -0.056 0.000 0.238 57 L C 0.103 177.039 176.870 0.111 0.000 1.392 57 L CA 0.281 55.147 54.840 0.043 0.000 1.238 57 L CB -0.535 41.497 42.059 -0.044 0.000 1.548 57 L HN 0.413 nan 8.230 nan 0.000 0.423 58 Q N 1.328 121.187 119.800 0.099 0.000 2.397 58 Q HA 0.385 4.692 4.340 -0.056 0.000 0.260 58 Q C -0.540 175.493 176.000 0.055 0.000 1.002 58 Q CA -0.301 55.558 55.803 0.093 0.000 0.716 58 Q CB 1.578 30.344 28.738 0.045 0.000 1.258 58 Q HN 0.477 nan 8.270 nan 0.000 0.477 59 S N 1.763 117.536 115.700 0.122 0.000 2.851 59 S HA 0.463 4.899 4.470 -0.056 0.000 0.313 59 S C 0.533 175.187 174.600 0.090 0.000 1.163 59 S CA -0.867 57.409 58.200 0.126 0.000 0.850 59 S CB 1.234 64.658 63.200 0.373 0.000 1.245 59 S HN 0.701 nan 8.310 nan 0.000 0.558 60 R N -0.090 120.558 120.500 0.246 0.000 2.152 60 R HA 0.024 4.330 4.340 -0.056 0.000 0.232 60 R C 1.907 178.088 176.300 -0.199 0.000 1.117 60 R CA 1.691 57.816 56.100 0.041 0.000 0.981 60 R CB -1.168 29.185 30.300 0.088 0.000 0.870 60 R HN 0.823 nan 8.270 nan 0.000 0.451 61 G N -0.850 107.700 108.800 -0.417 0.000 2.484 61 G HA2 0.250 4.176 3.960 -0.056 0.000 0.218 61 G HA3 0.250 4.176 3.960 -0.056 0.000 0.218 61 G C 0.395 174.593 174.900 -1.171 0.000 1.130 61 G CA 0.511 44.905 45.100 -1.176 0.000 0.784 61 G HN 0.669 nan 8.290 nan 0.000 0.543 62 G N -0.513 107.997 108.800 -0.484 0.000 2.369 62 G HA2 0.289 4.215 3.960 -0.056 0.000 0.295 62 G HA3 0.289 4.215 3.960 -0.056 0.000 0.295 62 G C -0.838 174.203 174.900 0.235 0.000 1.298 62 G CA -0.230 44.814 45.100 -0.093 0.000 0.940 62 G HN 0.682 nan 8.290 nan 0.000 0.536 63 N N -0.698 118.155 118.700 0.255 0.000 2.418 63 N HA 0.435 5.141 4.740 -0.056 0.000 0.283 63 N C 1.420 177.124 175.510 0.323 0.000 1.267 63 N CA -0.097 53.097 53.050 0.241 0.000 0.975 63 N CB 0.701 39.276 38.487 0.146 0.000 1.167 63 N HN 0.770 nan 8.380 nan 0.000 0.581 64 R N -1.047 119.586 120.500 0.222 0.000 2.096 64 R HA -0.098 4.208 4.340 -0.056 0.000 0.235 64 R C 1.679 178.112 176.300 0.221 0.000 1.127 64 R CA 1.581 57.809 56.100 0.213 0.000 0.968 64 R CB -0.730 29.652 30.300 0.137 0.000 0.861 64 R HN 0.725 nan 8.270 nan 0.000 0.440 65 A N 0.557 123.481 122.820 0.173 0.000 1.930 65 A HA -0.173 4.113 4.320 -0.056 0.000 0.217 65 A C 1.998 179.672 177.584 0.150 0.000 1.175 65 A CA 1.253 53.370 52.037 0.134 0.000 0.627 65 A CB -0.329 18.732 19.000 0.101 0.000 0.815 65 A HN 0.483 nan 8.150 nan 0.000 0.443 66 Q N -2.027 117.905 119.800 0.221 0.000 2.172 66 Q HA -0.084 4.222 4.340 -0.056 0.000 0.200 66 Q C 1.836 177.988 176.000 0.255 0.000 0.964 66 Q CA 1.335 57.295 55.803 0.261 0.000 0.855 66 Q CB -0.228 28.721 28.738 0.351 0.000 0.918 66 Q HN 0.741 nan 8.270 nan 0.000 0.444 67 F N 1.102 121.113 119.950 0.100 0.000 2.113 67 F HA -0.154 4.339 4.527 -0.057 0.000 0.297 67 F C 1.838 177.534 175.800 -0.173 0.000 1.103 67 F CA 1.182 59.017 58.000 -0.274 0.000 1.248 67 F CB -0.059 38.752 39.000 -0.315 0.000 0.999 67 F HN -0.061 nan 8.300 nan 0.000 0.475 68 I N 0.222 120.798 120.570 0.011 0.000 2.226 68 I HA -0.303 3.834 4.170 -0.056 0.000 0.245 68 I C 2.124 178.170 176.117 -0.118 0.000 1.100 68 I CA 1.876 63.144 61.300 -0.055 0.000 1.374 68 I CB -0.603 37.428 38.000 0.051 0.000 1.057 68 I HN 0.163 nan 8.210 nan 0.000 0.413 69 D N 0.840 121.206 120.400 -0.057 0.000 2.123 69 D HA -0.266 4.340 4.640 -0.056 0.000 0.196 69 D C 2.275 178.515 176.300 -0.101 0.000 0.992 69 D CA 1.405 55.377 54.000 -0.046 0.000 0.833 69 D CB -0.054 40.753 40.800 0.011 0.000 0.954 69 D HN 0.231 nan 8.370 nan 0.000 0.455 70 M N -0.348 119.155 119.600 -0.162 0.000 2.117 70 M HA -0.156 4.290 4.480 -0.056 0.000 0.262 70 M C 1.773 177.898 176.300 -0.292 0.000 1.065 70 M CA 1.267 56.442 55.300 -0.208 0.000 1.114 70 M CB -0.005 32.436 32.600 -0.265 0.000 1.361 70 M HN -0.011 nan 8.290 nan 0.000 0.408 71 V N 1.727 121.383 119.914 -0.429 0.000 2.343 71 V HA -0.284 3.802 4.120 -0.056 0.000 0.247 71 V C 2.092 178.065 176.094 -0.202 0.000 1.051 71 V CA 1.976 64.058 62.300 -0.363 0.000 1.036 71 V CB -1.246 30.339 31.823 -0.396 0.000 0.654 71 V HN 0.537 nan 8.190 nan 0.000 0.451 72 N N 0.412 119.019 118.700 -0.155 0.000 2.084 72 N HA -0.119 4.587 4.740 -0.056 0.000 0.190 72 N C 1.975 177.437 175.510 -0.080 0.000 1.030 72 N CA 1.356 54.349 53.050 -0.095 0.000 0.849 72 N CB -0.377 38.070 38.487 -0.067 0.000 1.012 72 N HN 0.462 nan 8.380 nan 0.000 0.423 73 R N 0.156 120.608 120.500 -0.080 0.000 2.096 73 R HA 0.026 4.333 4.340 -0.056 0.000 0.235 73 R C 2.282 178.544 176.300 -0.063 0.000 1.127 73 R CA 0.887 56.951 56.100 -0.060 0.000 0.968 73 R CB -0.525 29.745 30.300 -0.050 0.000 0.861 73 R HN 0.282 nan 8.270 nan 0.000 0.440 74 c N -0.438 118.108 118.600 -0.089 0.000 2.466 74 c HA -0.032 4.505 4.570 -0.056 0.000 0.278 74 c C 3.042 177.085 174.090 -0.078 0.000 1.288 74 c CA 0.823 57.100 56.329 -0.087 0.000 1.722 74 c CB -0.611 41.824 42.510 -0.125 0.000 2.017 74 c HN 0.526 nan 8.230 nan 0.000 0.488 75 S N 0.724 116.372 115.700 -0.088 0.000 2.368 75 S HA -0.131 4.305 4.470 -0.056 0.000 0.225 75 S C 2.018 176.589 174.600 -0.048 0.000 1.030 75 S CA 1.608 59.766 58.200 -0.070 0.000 0.999 75 S CB -0.294 62.862 63.200 -0.074 0.000 0.844 75 S HN 0.611 nan 8.310 nan 0.000 0.459 76 A N 0.726 123.519 122.820 -0.044 0.000 2.015 76 A HA 0.283 4.569 4.320 -0.056 0.000 0.219 76 A C 2.224 179.793 177.584 -0.024 0.000 1.163 76 A CA 1.587 53.606 52.037 -0.031 0.000 0.646 76 A CB -0.913 18.070 19.000 -0.028 0.000 0.806 76 A HN 0.721 nan 8.150 nan 0.000 0.448 77 A N -1.947 120.857 122.820 -0.026 0.000 2.208 77 A HA 0.412 4.698 4.320 -0.056 0.000 0.209 77 A C 1.744 179.319 177.584 -0.014 0.000 1.161 77 A CA 1.211 53.239 52.037 -0.016 0.000 0.782 77 A CB -0.742 18.251 19.000 -0.012 0.000 0.816 77 A HN 1.840 nan 8.150 nan 0.000 0.477 78 G N -1.824 106.963 108.800 -0.023 0.000 2.141 78 G HA2 -0.152 3.774 3.960 -0.056 0.000 0.231 78 G HA3 -0.152 3.774 3.960 -0.056 0.000 0.231 78 G C -0.027 174.859 174.900 -0.023 0.000 0.984 78 G CA 0.069 45.157 45.100 -0.020 0.000 0.660 78 G HN 0.887 nan 8.290 nan 0.000 0.525 79 V N 1.287 121.177 119.914 -0.039 0.000 2.417 79 V HA 0.514 4.600 4.120 -0.056 0.000 0.291 79 V C -0.143 175.885 176.094 -0.110 0.000 1.024 79 V CA -1.154 61.111 62.300 -0.059 0.000 0.861 79 V CB 1.733 33.526 31.823 -0.051 0.000 0.985 79 V HN 0.216 nan 8.190 nan 0.000 0.436 80 D N 3.579 123.889 120.400 -0.151 0.000 2.354 80 D HA 0.449 5.055 4.640 -0.056 0.000 0.247 80 D C -0.302 175.817 176.300 -0.301 0.000 1.138 80 D CA -0.161 53.721 54.000 -0.197 0.000 0.958 80 D CB 1.298 41.998 40.800 -0.168 0.000 1.144 80 D HN 0.159 nan 8.370 nan 0.000 0.458 81 I N 1.286 121.707 120.570 -0.247 0.000 2.433 81 I HA 0.233 4.369 4.170 -0.056 0.000 0.292 81 I C -0.570 175.490 176.117 -0.094 0.000 1.001 81 I CA -0.605 60.555 61.300 -0.234 0.000 1.119 81 I CB 0.721 38.571 38.000 -0.249 0.000 1.289 81 I HN 0.254 nan 8.210 nan 0.000 0.438 82 Y N 4.697 124.904 120.300 -0.156 0.000 2.328 82 Y HA 0.468 4.983 4.550 -0.057 0.000 0.337 82 Y C 0.145 175.974 175.900 -0.119 0.000 0.966 82 Y CA -1.230 56.752 58.100 -0.197 0.000 1.136 82 Y CB 2.476 40.895 38.460 -0.069 0.000 1.170 82 Y HN 0.163 nan 8.280 nan 0.000 0.470 83 V N 3.389 123.262 119.914 -0.070 0.000 2.407 83 V HA 0.029 4.115 4.120 -0.056 0.000 0.278 83 V C -0.040 176.146 176.094 0.153 0.000 1.037 83 V CA -0.646 61.693 62.300 0.066 0.000 0.900 83 V CB 1.308 33.165 31.823 0.057 0.000 0.983 83 V HN 0.689 nan 8.190 nan 0.000 0.459 84 D N 3.641 124.155 120.400 0.190 0.000 2.346 84 D HA 0.107 4.713 4.640 -0.056 0.000 0.260 84 D C -0.066 176.369 176.300 0.225 0.000 1.252 84 D CA 0.248 54.367 54.000 0.197 0.000 0.895 84 D CB 0.734 41.674 40.800 0.232 0.000 1.097 84 D HN 0.578 nan 8.370 nan 0.000 0.489 85 T N 5.218 119.921 114.554 0.248 0.000 2.758 85 T HA 0.239 4.556 4.350 -0.056 0.000 0.285 85 T C 0.259 175.025 174.700 0.110 0.000 0.981 85 T CA -0.824 61.417 62.100 0.234 0.000 0.965 85 T CB 0.938 69.988 68.868 0.303 0.000 0.927 85 T HN 0.176 nan 8.240 nan 0.000 0.448 86 L N 5.548 126.800 121.223 0.048 0.000 2.312 86 L HA 0.331 4.637 4.340 -0.056 0.000 0.287 86 L C 1.344 178.104 176.870 -0.183 0.000 1.091 86 L CA 0.222 55.018 54.840 -0.072 0.000 0.846 86 L CB -0.091 41.921 42.059 -0.078 0.000 1.219 86 L HN 0.783 nan 8.230 nan 0.000 0.439 87 I N -0.745 119.682 120.570 -0.238 0.000 3.968 87 I HA 0.155 4.291 4.170 -0.056 0.000 0.328 87 I C 1.368 177.351 176.117 -0.223 0.000 1.290 87 I CA 0.278 61.403 61.300 -0.290 0.000 1.163 87 I CB 0.085 37.801 38.000 -0.474 0.000 1.024 87 I HN 0.427 nan 8.210 nan 0.000 0.413 88 N N 0.712 119.270 118.700 -0.236 0.000 2.432 88 N HA 0.026 4.732 4.740 -0.056 0.000 0.174 88 N C 0.437 175.911 175.510 -0.060 0.000 1.037 88 N CA 0.458 53.448 53.050 -0.099 0.000 0.892 88 N CB 0.364 38.911 38.487 0.101 0.000 1.049 88 N HN 0.637 nan 8.380 nan 0.000 0.442 89 H N -2.890 116.166 119.070 -0.024 0.000 2.933 89 H HA 0.389 4.910 4.556 -0.057 0.000 0.310 89 H C -1.005 174.291 175.328 -0.054 0.000 1.351 89 H CA -0.899 55.137 56.048 -0.020 0.000 1.137 89 H CB 0.629 30.388 29.762 -0.005 0.000 1.853 89 H HN -0.185 nan 8.280 nan 0.000 0.539 90 M N 0.359 120.020 119.600 0.102 0.000 2.755 90 M HA 0.555 5.001 4.480 -0.056 0.000 0.298 90 M C 0.344 176.638 176.300 -0.009 0.000 1.251 90 M CA -0.700 54.498 55.300 -0.169 0.000 0.817 90 M CB 1.877 34.037 32.600 -0.734 0.000 1.760 90 M HN 0.848 nan 8.290 nan 0.000 0.473 91 A N 0.921 123.714 122.820 -0.046 0.000 2.507 91 A HA 0.538 4.824 4.320 -0.056 0.000 0.235 91 A C 0.235 177.946 177.584 0.211 0.000 1.070 91 A CA 0.156 52.235 52.037 0.071 0.000 0.768 91 A CB -0.217 18.674 19.000 -0.181 0.000 1.011 91 A HN 0.885 nan 8.150 nan 0.000 0.502 92 A N 0.835 123.762 122.820 0.180 0.000 2.286 92 A HA 0.699 4.985 4.320 -0.056 0.000 0.286 92 A C 1.402 179.139 177.584 0.257 0.000 1.097 92 A CA 0.539 52.667 52.037 0.151 0.000 0.821 92 A CB -0.335 18.694 19.000 0.048 0.000 1.076 92 A HN 2.880 nan 8.150 nan 0.000 0.490 93 G N 0.207 109.092 108.800 0.142 0.000 2.611 93 G HA2 0.035 3.962 3.960 -0.056 0.000 0.301 93 G HA3 0.035 3.962 3.960 -0.056 0.000 0.301 93 G C 0.418 175.355 174.900 0.062 0.000 1.233 93 G CA 1.302 46.453 45.100 0.084 0.000 0.993 93 G HN 2.567 nan 8.290 nan 0.000 0.553 94 S N -1.543 114.071 115.700 -0.144 0.000 2.638 94 S HA 1.011 5.447 4.470 -0.056 0.000 0.274 94 S C 0.146 174.207 174.600 -0.898 0.000 1.157 94 S CA 0.519 58.309 58.200 -0.682 0.000 0.826 94 S CB 1.764 64.694 63.200 -0.450 0.000 1.139 94 S HN 2.845 nan 8.310 nan 0.000 0.474 95 G N 0.045 107.988 108.800 -1.427 0.000 2.455 95 G HA2 0.475 4.401 3.960 -0.056 0.000 0.223 95 G HA3 0.475 4.401 3.960 -0.056 0.000 0.223 95 G C -1.455 173.134 174.900 -0.519 0.000 1.226 95 G CA -0.077 44.588 45.100 -0.724 0.000 0.948 95 G HN 1.098 nan 8.290 nan 0.000 0.478 96 T N -0.268 114.262 114.554 -0.040 0.000 2.900 96 T HA 0.712 5.028 4.350 -0.056 0.000 0.295 96 T C 0.337 175.182 174.700 0.241 0.000 1.044 96 T CA 0.242 62.404 62.100 0.103 0.000 0.995 96 T CB 1.708 70.586 68.868 0.018 0.000 1.072 96 T HN 1.269 nan 8.240 nan 0.000 0.473 97 G N 0.255 109.175 108.800 0.201 0.000 2.511 97 G HA2 0.462 4.388 3.960 -0.056 0.000 0.316 97 G HA3 0.462 4.388 3.960 -0.056 0.000 0.316 97 G C 1.140 176.035 174.900 -0.008 0.000 1.210 97 G CA -0.322 44.840 45.100 0.104 0.000 0.969 97 G HN 0.787 nan 8.290 nan 0.000 0.492 98 T N -2.805 111.671 114.554 -0.130 0.000 3.051 98 T HA 0.100 4.416 4.350 -0.056 0.000 0.269 98 T C 1.676 176.327 174.700 -0.082 0.000 1.127 98 T CA 1.381 63.382 62.100 -0.165 0.000 1.107 98 T CB 0.092 68.733 68.868 -0.379 0.000 0.898 98 T HN 0.697 nan 8.240 nan 0.000 0.517 99 A N 0.019 122.810 122.820 -0.048 0.000 2.465 99 A HA 0.713 4.999 4.320 -0.056 0.000 0.255 99 A C 1.838 179.424 177.584 0.002 0.000 1.274 99 A CA 0.270 52.298 52.037 -0.014 0.000 0.920 99 A CB -0.539 18.458 19.000 -0.005 0.000 1.033 99 A HN 1.100 nan 8.150 nan 0.000 0.516 100 G N -0.266 108.538 108.800 0.006 0.000 2.195 100 G HA2 -0.235 3.692 3.960 -0.056 0.000 0.246 100 G HA3 -0.235 3.692 3.960 -0.056 0.000 0.246 100 G C 0.010 174.928 174.900 0.030 0.000 0.984 100 G CA 0.029 45.138 45.100 0.015 0.000 0.633 100 G HN 0.464 nan 8.290 nan 0.000 0.525 101 N N 1.277 120.006 118.700 0.048 0.000 2.508 101 N HA 0.490 5.197 4.740 -0.056 0.000 0.264 101 N C 0.509 176.091 175.510 0.120 0.000 1.216 101 N CA 0.823 53.916 53.050 0.072 0.000 0.943 101 N CB 1.376 39.911 38.487 0.080 0.000 1.113 101 N HN 0.691 nan 8.380 nan 0.000 0.447 102 S N 0.552 116.305 115.700 0.088 0.000 2.593 102 S HA 0.840 5.277 4.470 -0.056 0.000 0.297 102 S C -0.485 174.171 174.600 0.094 0.000 1.112 102 S CA -0.782 57.445 58.200 0.046 0.000 1.043 102 S CB 0.950 64.120 63.200 -0.051 0.000 1.054 102 S HN 0.511 nan 8.310 nan 0.000 0.516 103 F N -2.069 117.780 119.950 -0.168 0.000 2.686 103 F HA 0.954 5.447 4.527 -0.056 0.000 0.311 103 F C -0.320 175.269 175.800 -0.352 0.000 1.128 103 F CA -0.482 57.291 58.000 -0.377 0.000 0.946 103 F CB 1.322 39.935 39.000 -0.645 0.000 1.336 103 F HN 1.067 nan 8.300 nan 0.000 0.457 104 G N 0.784 109.357 108.800 -0.378 0.000 2.384 104 G HA2 0.351 4.277 3.960 -0.056 0.000 0.300 104 G HA3 0.351 4.277 3.960 -0.056 0.000 0.300 104 G C -1.477 173.299 174.900 -0.206 0.000 1.582 104 G CA -0.887 44.019 45.100 -0.325 0.000 0.875 104 G HN 1.156 nan 8.290 nan 0.000 0.628 105 N N 0.633 119.248 118.700 -0.142 0.000 2.725 105 N HA -0.180 4.526 4.740 -0.056 0.000 0.251 105 N C 0.652 176.109 175.510 -0.088 0.000 1.031 105 N CA 1.584 54.577 53.050 -0.094 0.000 0.720 105 N CB -0.637 37.807 38.487 -0.072 0.000 0.930 105 N HN 1.072 nan 8.380 nan 0.000 0.543 106 K N -2.251 118.073 120.400 -0.127 0.000 3.069 106 K HA -0.221 4.065 4.320 -0.056 0.000 0.267 106 K C -0.386 176.286 176.600 0.119 0.000 1.082 106 K CA 1.101 57.319 56.287 -0.116 0.000 0.782 106 K CB -1.227 31.129 32.500 -0.240 0.000 1.230 106 K HN 0.401 nan 8.250 nan 0.000 0.488 107 S N 0.322 115.970 115.700 -0.086 0.000 2.530 107 S HA 0.717 5.153 4.470 -0.056 0.000 0.322 107 S C -0.738 173.768 174.600 -0.157 0.000 1.085 107 S CA -0.787 57.437 58.200 0.041 0.000 1.096 107 S CB 0.510 63.706 63.200 -0.007 0.000 0.988 107 S HN 0.237 nan 8.310 nan 0.000 0.466 108 F N 3.562 123.649 119.950 0.228 0.000 2.631 108 F HA 0.493 4.986 4.527 -0.056 0.000 0.328 108 F C -1.528 174.321 175.800 0.082 0.000 1.067 108 F CA -2.090 56.019 58.000 0.181 0.000 0.969 108 F CB 1.009 40.131 39.000 0.204 0.000 1.332 108 F HN 0.323 nan 8.300 nan 0.000 0.490 109 P HA -0.127 nan 4.420 nan 0.000 0.218 109 P C 1.048 178.351 177.300 0.005 0.000 1.148 109 P CA 1.681 64.825 63.100 0.074 0.000 0.822 109 P CB 0.092 31.811 31.700 0.033 0.000 0.784 110 I N -8.436 112.090 120.570 -0.073 0.000 4.154 110 I HA 0.290 4.426 4.170 -0.056 0.000 0.334 110 I C -0.403 175.498 176.117 -0.360 0.000 1.371 110 I CA -0.329 60.805 61.300 -0.276 0.000 1.110 110 I CB 0.306 37.963 38.000 -0.572 0.000 1.085 110 I HN -0.254 nan 8.210 nan 0.000 0.398 111 Y N 1.460 121.860 120.300 0.165 0.000 2.524 111 Y HA 0.595 5.112 4.550 -0.056 0.000 0.347 111 Y C 0.258 176.320 175.900 0.270 0.000 1.005 111 Y CA -1.204 56.995 58.100 0.164 0.000 1.025 111 Y CB 1.971 40.460 38.460 0.049 0.000 1.275 111 Y HN 0.095 nan 8.280 nan 0.000 0.460 112 S N 0.901 116.811 115.700 0.349 0.000 2.718 112 S HA 0.533 4.969 4.470 -0.056 0.000 0.300 112 S C -2.455 172.384 174.600 0.399 0.000 1.117 112 S CA -1.737 56.630 58.200 0.278 0.000 1.002 112 S CB 2.335 65.598 63.200 0.105 0.000 1.092 112 S HN 0.339 nan 8.310 nan 0.000 0.542 113 P HA -0.037 nan 4.420 nan 0.000 0.221 113 P C 0.860 178.342 177.300 0.303 0.000 1.145 113 P CA 1.051 64.351 63.100 0.334 0.000 0.795 113 P CB -0.007 31.789 31.700 0.161 0.000 0.775 114 Q N -0.987 118.921 119.800 0.179 0.000 2.472 114 Q HA -0.049 4.257 4.340 -0.056 0.000 0.208 114 Q C 0.954 176.986 176.000 0.053 0.000 0.958 114 Q CA 0.918 56.783 55.803 0.104 0.000 0.932 114 Q CB -0.644 28.124 28.738 0.051 0.000 1.007 114 Q HN 0.298 nan 8.270 nan 0.000 0.508 115 D N -0.815 119.592 120.400 0.012 0.000 2.325 115 D HA 0.084 4.690 4.640 -0.056 0.000 0.225 115 D C -0.564 175.392 176.300 -0.574 0.000 1.096 115 D CA 0.275 54.137 54.000 -0.229 0.000 0.844 115 D CB 0.279 40.963 40.800 -0.194 0.000 0.925 115 D HN 0.116 nan 8.370 nan 0.000 0.513 116 F N -0.525 119.366 119.950 -0.098 0.000 2.593 116 F HA 0.330 4.823 4.527 -0.057 0.000 0.320 116 F C 0.822 176.564 175.800 -0.097 0.000 1.060 116 F CA -1.036 56.867 58.000 -0.162 0.000 0.940 116 F CB 1.082 40.043 39.000 -0.065 0.000 1.268 116 F HN -0.215 nan 8.300 nan 0.000 0.475 117 H N -0.104 119.074 119.070 0.181 0.000 2.615 117 H HA 0.159 4.682 4.556 -0.057 0.000 0.363 117 H C -0.376 175.016 175.328 0.108 0.000 1.148 117 H CA -0.555 55.551 56.048 0.098 0.000 1.401 117 H CB 0.624 30.409 29.762 0.038 0.000 1.461 117 H HN 0.485 nan 8.280 nan 0.000 0.588 118 E N 1.035 121.367 120.200 0.220 0.000 2.414 118 E HA 0.000 4.317 4.350 -0.056 0.000 0.263 118 E C -0.237 176.429 176.600 0.110 0.000 1.000 118 E CA -0.190 56.293 56.400 0.138 0.000 0.914 118 E CB 0.636 30.403 29.700 0.111 0.000 0.948 118 E HN 0.502 nan 8.360 nan 0.000 0.444 119 S N 1.925 117.668 115.700 0.071 0.000 2.546 119 S HA 0.099 4.535 4.470 -0.056 0.000 0.290 119 S C -0.034 174.587 174.600 0.035 0.000 1.290 119 S CA -0.445 57.780 58.200 0.041 0.000 1.069 119 S CB -0.345 62.863 63.200 0.013 0.000 0.846 119 S HN 0.607 nan 8.310 nan 0.000 0.495 120 c N 1.170 119.783 118.600 0.023 0.000 3.307 120 c HA 0.709 5.245 4.570 -0.056 0.000 0.333 120 c C -0.356 173.730 174.090 -0.007 0.000 1.291 120 c CA -1.130 55.208 56.329 0.015 0.000 1.273 120 c CB 0.839 43.369 42.510 0.033 0.000 1.580 120 c HN 0.615 nan 8.230 nan 0.000 0.481 121 T N 1.869 116.414 114.554 -0.015 0.000 2.795 121 T HA 0.533 4.849 4.350 -0.056 0.000 0.282 121 T C -0.011 174.662 174.700 -0.046 0.000 0.980 121 T CA -0.109 61.971 62.100 -0.032 0.000 1.012 121 T CB 0.773 69.623 68.868 -0.029 0.000 0.936 121 T HN 0.613 nan 8.240 nan 0.000 0.457 122 I N 4.059 124.587 120.570 -0.070 0.000 2.363 122 I HA 0.149 4.285 4.170 -0.056 0.000 0.292 122 I C 0.519 176.575 176.117 -0.101 0.000 1.075 122 I CA -0.289 60.942 61.300 -0.115 0.000 1.333 122 I CB 0.194 38.108 38.000 -0.144 0.000 1.415 122 I HN 0.614 nan 8.210 nan 0.000 0.502 123 N N 4.258 122.900 118.700 -0.097 0.000 2.495 123 N HA 0.098 4.804 4.740 -0.056 0.000 0.280 123 N C 0.939 176.426 175.510 -0.038 0.000 1.168 123 N CA -0.536 52.488 53.050 -0.043 0.000 0.978 123 N CB 0.719 39.193 38.487 -0.022 0.000 1.191 123 N HN 0.477 nan 8.380 nan 0.000 0.497 124 N N 0.452 119.194 118.700 0.069 0.000 2.094 124 N HA -0.220 4.486 4.740 -0.056 0.000 0.191 124 N C 1.258 176.874 175.510 0.176 0.000 1.023 124 N CA 1.894 55.065 53.050 0.203 0.000 0.857 124 N CB 0.010 38.592 38.487 0.159 0.000 1.013 124 N HN 0.578 nan 8.380 nan 0.000 0.426 125 S N -0.879 114.868 115.700 0.078 0.000 2.442 125 S HA -0.103 4.334 4.470 -0.056 0.000 0.236 125 S C 1.302 175.922 174.600 0.033 0.000 1.007 125 S CA 1.080 59.317 58.200 0.062 0.000 0.965 125 S CB -0.295 62.927 63.200 0.037 0.000 0.773 125 S HN 0.288 nan 8.310 nan 0.000 0.504 126 D N 1.050 121.424 120.400 -0.044 0.000 2.178 126 D HA -0.065 4.541 4.640 -0.056 0.000 0.201 126 D C 1.472 177.708 176.300 -0.106 0.000 0.980 126 D CA 1.060 54.997 54.000 -0.105 0.000 0.842 126 D CB -0.505 40.176 40.800 -0.197 0.000 0.948 126 D HN 0.584 nan 8.370 nan 0.000 0.472 127 Y N 0.818 121.134 120.300 0.026 0.000 2.207 127 Y HA -0.132 4.385 4.550 -0.055 0.000 0.287 127 Y C 2.643 178.551 175.900 0.013 0.000 1.156 127 Y CA 1.302 59.410 58.100 0.014 0.000 1.182 127 Y CB -0.269 38.197 38.460 0.010 0.000 0.979 127 Y HN 0.034 nan 8.280 nan 0.000 0.521 128 G N -0.645 108.255 108.800 0.166 0.000 2.603 128 G HA2 -0.144 3.782 3.960 -0.056 0.000 0.214 128 G HA3 -0.144 3.782 3.960 -0.056 0.000 0.214 128 G C 0.688 175.628 174.900 0.067 0.000 1.140 128 G CA 0.778 45.940 45.100 0.103 0.000 0.800 128 G HN 0.565 nan 8.290 nan 0.000 0.533 129 N N -1.387 117.344 118.700 0.051 0.000 2.167 129 N HA 0.141 4.847 4.740 -0.056 0.000 0.234 129 N C -0.926 174.601 175.510 0.028 0.000 1.312 129 N CA -0.277 52.794 53.050 0.036 0.000 0.861 129 N CB 0.806 39.311 38.487 0.029 0.000 1.217 129 N HN -0.037 nan 8.380 nan 0.000 0.504 130 D N 0.871 121.285 120.400 0.024 0.000 2.337 130 D HA 0.123 4.729 4.640 -0.056 0.000 0.238 130 D C 0.746 177.065 176.300 0.032 0.000 1.331 130 D CA -0.297 53.723 54.000 0.033 0.000 0.967 130 D CB 1.054 41.872 40.800 0.029 0.000 1.382 130 D HN 0.334 nan 8.370 nan 0.000 0.549 131 R N 2.244 122.775 120.500 0.050 0.000 2.115 131 R HA -0.161 4.145 4.340 -0.056 0.000 0.230 131 R C 1.513 177.836 176.300 0.038 0.000 1.111 131 R CA 0.925 57.049 56.100 0.040 0.000 0.976 131 R CB -0.539 29.791 30.300 0.049 0.000 0.870 131 R HN 0.365 nan 8.270 nan 0.000 0.445 132 Y N 1.658 121.939 120.300 -0.032 0.000 2.145 132 Y HA -0.121 4.395 4.550 -0.057 0.000 0.286 132 Y C 2.136 178.001 175.900 -0.058 0.000 1.145 132 Y CA 1.822 59.894 58.100 -0.046 0.000 1.148 132 Y CB 0.010 38.443 38.460 -0.045 0.000 0.981 132 Y HN -0.031 nan 8.280 nan 0.000 0.507 133 R N -0.810 119.725 120.500 0.059 0.000 2.092 133 R HA -0.114 4.192 4.340 -0.056 0.000 0.231 133 R C 2.178 178.414 176.300 -0.108 0.000 1.119 133 R CA 1.400 57.480 56.100 -0.035 0.000 0.970 133 R CB -0.586 29.723 30.300 0.015 0.000 0.864 133 R HN 0.264 nan 8.270 nan 0.000 0.440 134 V N 1.297 121.148 119.914 -0.105 0.000 2.407 134 V HA -0.250 3.836 4.120 -0.056 0.000 0.248 134 V C 1.957 178.061 176.094 0.017 0.000 1.055 134 V CA 1.803 64.044 62.300 -0.098 0.000 1.049 134 V CB -0.330 31.414 31.823 -0.131 0.000 0.662 134 V HN 0.404 nan 8.190 nan 0.000 0.455 135 Q N -1.069 118.691 119.800 -0.067 0.000 2.384 135 Q HA 0.108 4.414 4.340 -0.056 0.000 0.207 135 Q C 1.414 177.329 176.000 -0.143 0.000 0.904 135 Q CA 0.342 56.119 55.803 -0.043 0.000 0.933 135 Q CB 0.207 28.917 28.738 -0.045 0.000 1.077 135 Q HN 0.631 nan 8.270 nan 0.000 0.522 136 N N -0.760 117.728 118.700 -0.354 0.000 2.273 136 N HA 0.091 4.797 4.740 -0.056 0.000 0.192 136 N C 0.183 175.561 175.510 -0.220 0.000 1.132 136 N CA 0.113 52.832 53.050 -0.551 0.000 0.887 136 N CB 0.869 38.688 38.487 -1.114 0.000 1.048 136 N HN 0.071 nan 8.380 nan 0.000 0.490 137 c N 1.677 120.198 118.600 -0.132 0.000 2.345 137 c HA 0.315 4.851 4.570 -0.056 0.000 0.369 137 c C 0.776 174.859 174.090 -0.011 0.000 1.273 137 c CA -0.764 55.539 56.329 -0.044 0.000 2.310 137 c CB 0.897 43.379 42.510 -0.046 0.000 2.219 137 c HN 0.285 nan 8.230 nan 0.000 0.587 138 E N 0.712 120.897 120.200 -0.024 0.000 2.289 138 E HA 0.296 4.613 4.350 -0.056 0.000 0.278 138 E C -0.858 175.673 176.600 -0.115 0.000 1.032 138 E CA -0.386 55.981 56.400 -0.055 0.000 0.854 138 E CB 0.737 30.406 29.700 -0.051 0.000 1.046 138 E HN 0.357 nan 8.360 nan 0.000 0.409 139 L N 5.356 126.460 121.223 -0.198 0.000 2.342 139 L HA 0.031 4.338 4.340 -0.056 0.000 0.285 139 L C 0.116 176.839 176.870 -0.246 0.000 1.095 139 L CA -0.146 54.528 54.840 -0.277 0.000 0.843 139 L CB 0.377 42.147 42.059 -0.483 0.000 1.201 139 L HN 0.524 nan 8.230 nan 0.000 0.445 140 V N 3.247 123.057 119.914 -0.172 0.000 5.479 140 V HA -0.206 3.880 4.120 -0.056 0.000 0.289 140 V C 1.125 177.122 176.094 -0.162 0.000 0.595 140 V CA 1.027 63.228 62.300 -0.165 0.000 0.649 140 V CB -2.667 29.033 31.823 -0.204 0.000 0.390 140 V HN 2.029 nan 8.190 nan 0.000 0.974 141 G N -0.292 108.432 108.800 -0.126 0.000 2.184 141 G HA2 -0.271 3.655 3.960 -0.056 0.000 0.264 141 G HA3 -0.271 3.655 3.960 -0.056 0.000 0.264 141 G C 0.115 174.957 174.900 -0.097 0.000 0.975 141 G CA 0.264 45.306 45.100 -0.097 0.000 0.642 141 G HN 1.510 nan 8.290 nan 0.000 0.536 142 L N 1.185 122.314 121.223 -0.156 0.000 2.410 142 L HA 0.506 4.812 4.340 -0.056 0.000 0.273 142 L C 1.389 178.219 176.870 -0.065 0.000 1.144 142 L CA -0.053 54.697 54.840 -0.150 0.000 0.863 142 L CB 0.877 42.682 42.059 -0.423 0.000 1.140 142 L HN 0.359 nan 8.230 nan 0.000 0.463 143 A N 2.838 125.635 122.820 -0.038 0.000 2.526 143 A HA -0.032 4.254 4.320 -0.056 0.000 0.267 143 A C 0.036 177.698 177.584 0.131 0.000 1.095 143 A CA -0.124 51.841 52.037 -0.120 0.000 0.775 143 A CB -0.362 18.340 19.000 -0.496 0.000 1.036 143 A HN 0.755 nan 8.150 nan 0.000 0.510 144 D N 2.905 123.412 120.400 0.180 0.000 2.352 144 D HA 0.372 4.979 4.640 -0.056 0.000 0.245 144 D C 0.145 176.564 176.300 0.198 0.000 1.224 144 D CA 0.026 54.162 54.000 0.227 0.000 0.879 144 D CB 0.163 41.092 40.800 0.215 0.000 1.057 144 D HN 0.497 nan 8.370 nan 0.000 0.491 145 L N 2.800 124.025 121.223 0.003 0.000 2.485 145 L HA 0.054 4.360 4.340 -0.056 0.000 0.275 145 L C 0.750 177.248 176.870 -0.620 0.000 1.207 145 L CA 0.061 54.638 54.840 -0.439 0.000 0.855 145 L CB 0.405 42.150 42.059 -0.524 0.000 1.114 145 L HN 0.446 nan 8.230 nan 0.000 0.485 146 D N 1.267 121.243 120.400 -0.706 0.000 2.470 146 D HA 0.006 4.612 4.640 -0.056 0.000 0.226 146 D C 1.209 177.320 176.300 -0.314 0.000 1.196 146 D CA -0.231 53.353 54.000 -0.693 0.000 0.979 146 D CB 0.679 41.254 40.800 -0.375 0.000 1.059 146 D HN 0.586 nan 8.370 nan 0.000 0.515 147 T N 0.242 114.673 114.554 -0.205 0.000 3.163 147 T HA 0.043 4.359 4.350 -0.056 0.000 0.260 147 T C 1.519 176.197 174.700 -0.036 0.000 1.156 147 T CA 0.497 62.537 62.100 -0.101 0.000 1.072 147 T CB 0.140 68.973 68.868 -0.058 0.000 0.937 147 T HN 0.261 nan 8.240 nan 0.000 0.528 148 A N 1.159 123.981 122.820 0.004 0.000 2.195 148 A HA 0.409 4.695 4.320 -0.056 0.000 0.210 148 A C 1.457 179.049 177.584 0.013 0.000 1.165 148 A CA 0.046 52.099 52.037 0.026 0.000 0.806 148 A CB -0.224 18.816 19.000 0.065 0.000 0.847 148 A HN 0.493 nan 8.150 nan 0.000 0.482 149 S N 0.152 115.849 115.700 -0.005 0.000 2.531 149 S HA 0.079 4.515 4.470 -0.056 0.000 0.279 149 S C 1.038 175.652 174.600 0.024 0.000 1.305 149 S CA -0.165 58.045 58.200 0.017 0.000 1.058 149 S CB 0.388 63.597 63.200 0.015 0.000 0.899 149 S HN 0.455 nan 8.310 nan 0.000 0.493 150 N N 3.433 122.159 118.700 0.044 0.000 2.166 150 N HA -0.166 4.540 4.740 -0.056 0.000 0.186 150 N C 1.367 176.904 175.510 0.044 0.000 1.019 150 N CA 1.885 54.956 53.050 0.035 0.000 0.856 150 N CB -0.506 38.006 38.487 0.043 0.000 0.993 150 N HN 0.840 nan 8.380 nan 0.000 0.426 151 Y N 0.301 120.599 120.300 -0.005 0.000 2.163 151 Y HA -0.118 4.398 4.550 -0.056 0.000 0.288 151 Y C 2.090 178.008 175.900 0.030 0.000 1.136 151 Y CA 1.442 59.545 58.100 0.006 0.000 1.147 151 Y CB -0.502 37.963 38.460 0.009 0.000 0.987 151 Y HN -0.080 nan 8.280 nan 0.000 0.509 152 V N 0.916 120.824 119.914 -0.010 0.000 2.295 152 V HA -0.357 3.729 4.120 -0.056 0.000 0.246 152 V C 2.274 178.297 176.094 -0.118 0.000 1.049 152 V CA 2.369 64.643 62.300 -0.043 0.000 1.024 152 V CB -0.830 30.946 31.823 -0.079 0.000 0.648 152 V HN 0.473 nan 8.190 nan 0.000 0.447 153 Q N -0.150 119.588 119.800 -0.104 0.000 2.096 153 Q HA -0.221 4.085 4.340 -0.056 0.000 0.204 153 Q C 2.252 178.175 176.000 -0.129 0.000 0.982 153 Q CA 1.701 57.441 55.803 -0.106 0.000 0.850 153 Q CB -0.299 28.396 28.738 -0.071 0.000 0.901 153 Q HN 0.614 nan 8.270 nan 0.000 0.422 154 N N -0.184 118.425 118.700 -0.152 0.000 2.120 154 N HA -0.109 4.597 4.740 -0.056 0.000 0.188 154 N C 1.746 177.140 175.510 -0.194 0.000 1.024 154 N CA 1.645 54.600 53.050 -0.158 0.000 0.852 154 N CB -0.454 37.940 38.487 -0.155 0.000 1.003 154 N HN 0.200 nan 8.380 nan 0.000 0.424 155 T N 1.318 115.693 114.554 -0.298 0.000 2.777 155 T HA 0.067 4.383 4.350 -0.056 0.000 0.266 155 T C 2.102 176.764 174.700 -0.062 0.000 1.040 155 T CA 0.598 62.558 62.100 -0.233 0.000 1.141 155 T CB -0.072 68.541 68.868 -0.424 0.000 0.868 155 T HN 0.170 nan 8.240 nan 0.000 0.444 156 I N 1.299 121.821 120.570 -0.080 0.000 2.286 156 I HA -0.100 4.036 4.170 -0.056 0.000 0.245 156 I C 2.909 178.925 176.117 -0.170 0.000 1.104 156 I CA 0.923 62.127 61.300 -0.160 0.000 1.397 156 I CB -0.424 37.463 38.000 -0.188 0.000 1.072 156 I HN 0.177 nan 8.210 nan 0.000 0.417 157 A N 0.779 123.508 122.820 -0.152 0.000 1.933 157 A HA -0.134 4.152 4.320 -0.056 0.000 0.218 157 A C 2.523 180.033 177.584 -0.123 0.000 1.175 157 A CA 1.747 53.694 52.037 -0.149 0.000 0.628 157 A CB -0.714 18.216 19.000 -0.116 0.000 0.814 157 A HN 0.425 nan 8.150 nan 0.000 0.444 158 A N -1.508 121.262 122.820 -0.083 0.000 1.930 158 A HA -0.103 4.183 4.320 -0.056 0.000 0.217 158 A C 2.115 179.694 177.584 -0.009 0.000 1.175 158 A CA 1.481 53.493 52.037 -0.043 0.000 0.627 158 A CB -0.766 18.217 19.000 -0.027 0.000 0.815 158 A HN 0.764 nan 8.150 nan 0.000 0.443 159 Y N 0.187 120.377 120.300 -0.182 0.000 2.163 159 Y HA -0.176 4.340 4.550 -0.057 0.000 0.288 159 Y C 2.062 177.849 175.900 -0.188 0.000 1.136 159 Y CA 1.788 59.757 58.100 -0.218 0.000 1.147 159 Y CB -0.170 37.988 38.460 -0.504 0.000 0.987 159 Y HN 0.243 nan 8.280 nan 0.000 0.509 160 I N 0.793 121.124 120.570 -0.398 0.000 2.226 160 I HA -0.351 3.785 4.170 -0.056 0.000 0.245 160 I C 1.748 177.672 176.117 -0.321 0.000 1.100 160 I CA 1.338 62.287 61.300 -0.585 0.000 1.374 160 I CB -0.471 37.125 38.000 -0.674 0.000 1.057 160 I HN 0.371 nan 8.210 nan 0.000 0.413 161 N N 0.528 119.113 118.700 -0.192 0.000 2.270 161 N HA -0.148 4.558 4.740 -0.056 0.000 0.181 161 N C 1.386 176.873 175.510 -0.038 0.000 1.016 161 N CA 1.110 54.108 53.050 -0.087 0.000 0.870 161 N CB -0.317 38.130 38.487 -0.067 0.000 0.979 161 N HN 0.311 nan 8.380 nan 0.000 0.431 162 D N 0.786 121.158 120.400 -0.047 0.000 2.117 162 D HA -0.008 4.599 4.640 -0.056 0.000 0.198 162 D C 2.144 178.447 176.300 0.005 0.000 0.982 162 D CA 0.388 54.385 54.000 -0.004 0.000 0.828 162 D CB -0.122 40.696 40.800 0.029 0.000 0.967 162 D HN 0.200 nan 8.370 nan 0.000 0.464 163 L N 0.493 121.691 121.223 -0.043 0.000 2.056 163 L HA -0.165 4.141 4.340 -0.056 0.000 0.207 163 L C 2.485 179.430 176.870 0.124 0.000 1.078 163 L CA 1.020 55.885 54.840 0.042 0.000 0.749 163 L CB -0.337 41.740 42.059 0.031 0.000 0.901 163 L HN 0.034 nan 8.230 nan 0.000 0.433 164 Q N -0.309 119.585 119.800 0.157 0.000 2.124 164 Q HA -0.182 4.124 4.340 -0.056 0.000 0.202 164 Q C 2.408 178.447 176.000 0.065 0.000 0.977 164 Q CA 1.491 57.378 55.803 0.139 0.000 0.850 164 Q CB -0.202 28.618 28.738 0.137 0.000 0.901 164 Q HN 0.562 nan 8.270 nan 0.000 0.429 165 A N 0.781 123.629 122.820 0.047 0.000 1.969 165 A HA -0.131 4.155 4.320 -0.056 0.000 0.218 165 A C 1.931 179.533 177.584 0.032 0.000 1.169 165 A CA 0.915 52.971 52.037 0.032 0.000 0.635 165 A CB -0.435 18.580 19.000 0.026 0.000 0.810 165 A HN 0.296 nan 8.150 nan 0.000 0.445 166 I N -1.706 118.892 120.570 0.046 0.000 2.761 166 I HA 0.012 4.148 4.170 -0.056 0.000 0.261 166 I C 1.764 177.884 176.117 0.006 0.000 1.198 166 I CA 1.079 62.406 61.300 0.044 0.000 1.482 166 I CB 0.102 38.165 38.000 0.105 0.000 1.100 166 I HN 0.514 nan 8.210 nan 0.000 0.445 167 G N 0.147 108.951 108.800 0.006 0.000 2.227 167 G HA2 -0.173 3.753 3.960 -0.056 0.000 0.168 167 G HA3 -0.173 3.753 3.960 -0.056 0.000 0.168 167 G C 0.238 175.109 174.900 -0.049 0.000 1.006 167 G CA -0.356 44.728 45.100 -0.027 0.000 0.684 167 G HN 0.035 nan 8.290 nan 0.000 0.489 168 V N 2.130 122.021 119.914 -0.037 0.000 2.599 168 V HA 0.225 4.311 4.120 -0.056 0.000 0.300 168 V C 1.366 177.383 176.094 -0.127 0.000 1.034 168 V CA 0.587 62.819 62.300 -0.113 0.000 1.115 168 V CB 1.394 33.144 31.823 -0.123 0.000 0.934 168 V HN 0.238 nan 8.190 nan 0.000 0.485 169 K N 3.040 123.357 120.400 -0.138 0.000 2.354 169 K HA 0.297 4.583 4.320 -0.056 0.000 0.194 169 K C 0.600 177.131 176.600 -0.115 0.000 1.045 169 K CA 0.579 56.832 56.287 -0.056 0.000 1.026 169 K CB 1.174 33.691 32.500 0.028 0.000 0.866 169 K HN 0.810 nan 8.250 nan 0.000 0.530 170 G N 0.293 108.891 108.800 -0.337 0.000 2.684 170 G HA2 0.633 4.560 3.960 -0.056 0.000 0.290 170 G HA3 0.633 4.560 3.960 -0.056 0.000 0.290 170 G C -1.664 172.628 174.900 -1.014 0.000 1.425 170 G CA -0.623 44.130 45.100 -0.579 0.000 0.822 170 G HN -0.051 nan 8.290 nan 0.000 0.482 171 F N -0.473 119.306 119.950 -0.284 0.000 2.581 171 F HA 0.587 5.080 4.527 -0.057 0.000 0.311 171 F C 0.173 175.704 175.800 -0.449 0.000 1.113 171 F CA -0.877 56.992 58.000 -0.218 0.000 0.935 171 F CB 2.686 41.614 39.000 -0.121 0.000 1.232 171 F HN 0.436 nan 8.300 nan 0.000 0.445 172 R N 2.908 123.254 120.500 -0.255 0.000 2.229 172 R HA 0.453 4.759 4.340 -0.056 0.000 0.328 172 R C -1.607 174.654 176.300 -0.066 0.000 1.009 172 R CA -0.431 55.227 56.100 -0.737 0.000 0.864 172 R CB 0.438 30.348 30.300 -0.650 0.000 1.085 172 R HN 0.443 nan 8.270 nan 0.000 0.453 173 F N 3.633 123.411 119.950 -0.287 0.000 2.377 173 F HA 0.139 4.632 4.527 -0.056 0.000 0.360 173 F C 0.504 176.264 175.800 -0.067 0.000 1.147 173 F CA -1.332 56.601 58.000 -0.112 0.000 1.170 173 F CB 0.288 39.243 39.000 -0.076 0.000 1.339 173 F HN 0.603 nan 8.300 nan 0.000 0.552 174 D N 2.466 122.970 120.400 0.173 0.000 2.414 174 D HA 0.354 4.960 4.640 -0.056 0.000 0.242 174 D C 0.676 177.067 176.300 0.151 0.000 1.129 174 D CA 0.530 54.636 54.000 0.177 0.000 0.885 174 D CB 0.834 41.794 40.800 0.267 0.000 1.198 174 D HN 0.786 nan 8.370 nan 0.000 0.437 175 A N 2.645 125.576 122.820 0.185 0.000 2.704 175 A HA -0.246 4.041 4.320 -0.056 0.000 0.299 175 A C 1.795 179.495 177.584 0.194 0.000 1.507 175 A CA 1.186 53.375 52.037 0.254 0.000 0.776 175 A CB -2.093 17.100 19.000 0.321 0.000 1.027 175 A HN 0.455 nan 8.150 nan 0.000 0.475 176 S N -0.576 115.160 115.700 0.060 0.000 2.399 176 S HA -0.160 4.276 4.470 -0.056 0.000 0.231 176 S C 1.829 176.328 174.600 -0.170 0.000 1.022 176 S CA 1.448 59.618 58.200 -0.050 0.000 0.983 176 S CB -0.143 62.961 63.200 -0.159 0.000 0.803 176 S HN 0.840 nan 8.310 nan 0.000 0.480 177 K N 0.742 121.001 120.400 -0.234 0.000 2.209 177 K HA -0.142 4.144 4.320 -0.056 0.000 0.204 177 K C 1.130 177.633 176.600 -0.162 0.000 1.048 177 K CA 1.131 57.280 56.287 -0.229 0.000 0.940 177 K CB -0.143 32.186 32.500 -0.284 0.000 0.729 177 K HN 0.495 nan 8.250 nan 0.000 0.451 178 H N -0.499 118.627 119.070 0.093 0.000 2.547 178 H HA 0.098 4.620 4.556 -0.056 0.000 0.266 178 H C -0.324 175.063 175.328 0.098 0.000 0.988 178 H CA 0.234 56.339 56.048 0.096 0.000 1.147 178 H CB 0.405 30.229 29.762 0.103 0.000 1.365 178 H HN -0.088 nan 8.280 nan 0.000 0.589 179 V N 1.109 121.136 119.914 0.189 0.000 2.531 179 V HA 0.418 4.504 4.120 -0.056 0.000 0.301 179 V C 0.257 176.476 176.094 0.208 0.000 1.034 179 V CA -1.252 61.148 62.300 0.167 0.000 0.865 179 V CB 1.663 33.561 31.823 0.125 0.000 0.995 179 V HN 0.304 nan 8.190 nan 0.000 0.424 180 A N 3.503 126.396 122.820 0.122 0.000 2.565 180 A HA 0.479 4.765 4.320 -0.056 0.000 0.237 180 A C 1.644 179.258 177.584 0.050 0.000 1.053 180 A CA 0.600 52.680 52.037 0.072 0.000 0.755 180 A CB 0.261 19.279 19.000 0.030 0.000 0.980 180 A HN 1.541 nan 8.150 nan 0.000 0.506 181 A N 2.460 125.212 122.820 -0.113 0.000 1.948 181 A HA -0.135 4.151 4.320 -0.056 0.000 0.220 181 A C 2.426 179.967 177.584 -0.072 0.000 1.177 181 A CA 2.465 54.362 52.037 -0.233 0.000 0.636 181 A CB -1.079 17.585 19.000 -0.559 0.000 0.815 181 A HN 1.724 nan 8.150 nan 0.000 0.449 182 S N 0.014 115.682 115.700 -0.054 0.000 2.399 182 S HA -0.173 4.263 4.470 -0.056 0.000 0.231 182 S C 1.340 175.942 174.600 0.003 0.000 1.022 182 S CA 1.402 59.589 58.200 -0.022 0.000 0.983 182 S CB -0.446 62.744 63.200 -0.017 0.000 0.803 182 S HN 0.522 nan 8.310 nan 0.000 0.480 183 D N 1.835 122.245 120.400 0.016 0.000 2.149 183 D HA 0.108 4.714 4.640 -0.056 0.000 0.201 183 D C 1.878 178.189 176.300 0.018 0.000 0.972 183 D CA 0.840 54.851 54.000 0.018 0.000 0.835 183 D CB -0.334 40.482 40.800 0.026 0.000 0.966 183 D HN 0.447 nan 8.370 nan 0.000 0.476 184 I N 0.628 121.230 120.570 0.054 0.000 2.315 184 I HA -0.245 3.891 4.170 -0.056 0.000 0.248 184 I C 2.268 178.433 176.117 0.081 0.000 1.117 184 I CA 0.925 62.279 61.300 0.091 0.000 1.404 184 I CB -0.225 37.903 38.000 0.214 0.000 1.071 184 I HN -0.005 nan 8.210 nan 0.000 0.419 185 Q N 0.310 120.139 119.800 0.049 0.000 2.084 185 Q HA -0.153 4.153 4.340 -0.056 0.000 0.202 185 Q C 2.452 178.463 176.000 0.018 0.000 0.978 185 Q CA 1.794 57.615 55.803 0.031 0.000 0.844 185 Q CB -0.047 28.696 28.738 0.009 0.000 0.898 185 Q HN 0.411 nan 8.270 nan 0.000 0.426 186 S N 0.931 116.637 115.700 0.009 0.000 2.368 186 S HA -0.128 4.308 4.470 -0.056 0.000 0.224 186 S C 1.821 176.415 174.600 -0.010 0.000 1.029 186 S CA 0.864 59.062 58.200 -0.002 0.000 0.988 186 S CB -0.245 62.952 63.200 -0.004 0.000 0.838 186 S HN 0.264 nan 8.310 nan 0.000 0.462 187 L N 1.621 122.835 121.223 -0.015 0.000 2.017 187 L HA -0.029 4.277 4.340 -0.056 0.000 0.208 187 L C 2.067 178.927 176.870 -0.016 0.000 1.073 187 L CA 1.777 56.594 54.840 -0.039 0.000 0.745 187 L CB -0.583 41.431 42.059 -0.077 0.000 0.894 187 L HN 0.187 nan 8.230 nan 0.000 0.432 188 M N -0.396 119.221 119.600 0.029 0.000 2.279 188 M HA -0.098 4.348 4.480 -0.056 0.000 0.264 188 M C 2.341 178.643 176.300 0.003 0.000 1.062 188 M CA 1.528 56.849 55.300 0.036 0.000 1.099 188 M CB -1.728 30.909 32.600 0.061 0.000 1.394 188 M HN 0.483 nan 8.290 nan 0.000 0.426 189 A N -0.020 122.799 122.820 -0.002 0.000 2.067 189 A HA -0.141 4.146 4.320 -0.056 0.000 0.219 189 A C 2.157 179.730 177.584 -0.018 0.000 1.158 189 A CA 1.330 53.361 52.037 -0.009 0.000 0.661 189 A CB -0.418 18.578 19.000 -0.007 0.000 0.801 189 A HN 0.516 nan 8.150 nan 0.000 0.452 190 K N -0.769 119.615 120.400 -0.027 0.000 2.367 190 K HA 0.219 4.506 4.320 -0.056 0.000 0.194 190 K C -0.362 176.208 176.600 -0.050 0.000 1.027 190 K CA -0.099 56.165 56.287 -0.039 0.000 1.075 190 K CB 0.593 33.063 32.500 -0.050 0.000 0.845 190 K HN 0.234 nan 8.250 nan 0.000 0.529 191 V N 3.243 123.128 119.914 -0.049 0.000 2.461 191 V HA 0.054 4.140 4.120 -0.056 0.000 0.275 191 V C 0.041 176.109 176.094 -0.043 0.000 1.047 191 V CA -0.882 61.378 62.300 -0.067 0.000 0.955 191 V CB 0.860 32.638 31.823 -0.075 0.000 0.988 191 V HN 0.250 nan 8.190 nan 0.000 0.471 192 N N 3.808 122.483 118.700 -0.041 0.000 2.492 192 N HA 0.354 5.060 4.740 -0.056 0.000 0.262 192 N C 0.761 176.266 175.510 -0.008 0.000 1.202 192 N CA 1.131 54.169 53.050 -0.021 0.000 0.926 192 N CB 1.109 39.587 38.487 -0.015 0.000 1.078 192 N HN 1.062 nan 8.380 nan 0.000 0.454 193 G N 1.461 110.258 108.800 -0.005 0.000 2.564 193 G HA2 -0.257 3.669 3.960 -0.056 0.000 0.273 193 G HA3 -0.257 3.669 3.960 -0.056 0.000 0.273 193 G C -0.588 174.310 174.900 -0.002 0.000 1.242 193 G CA 0.308 45.408 45.100 -0.001 0.000 0.951 193 G HN 1.127 nan 8.290 nan 0.000 0.564 194 S N 0.776 116.477 115.700 0.001 0.000 2.293 194 S HA 0.622 5.058 4.470 -0.056 0.000 0.154 194 S C -1.711 172.890 174.600 0.001 0.000 1.602 194 S CA 0.088 58.285 58.200 -0.006 0.000 1.260 194 S CB 1.822 65.012 63.200 -0.017 0.000 1.270 194 S HN 0.940 nan 8.310 nan 0.000 0.416 195 P HA 0.328 nan 4.420 nan 0.000 0.274 195 P C -0.264 177.029 177.300 -0.012 0.000 1.256 195 P CA -0.449 62.689 63.100 0.063 0.000 0.795 195 P CB 0.674 32.526 31.700 0.254 0.000 1.038 196 V N 0.993 120.858 119.914 -0.083 0.000 2.572 196 V HA 0.111 4.198 4.120 -0.056 0.000 0.291 196 V C 0.503 176.464 176.094 -0.221 0.000 1.039 196 V CA 0.042 62.228 62.300 -0.190 0.000 1.055 196 V CB 1.025 32.642 31.823 -0.344 0.000 0.969 196 V HN 0.265 nan 8.190 nan 0.000 0.482 197 V N 6.500 126.293 119.914 -0.201 0.000 2.577 197 V HA 0.559 4.645 4.120 -0.056 0.000 0.303 197 V C -0.620 175.375 176.094 -0.164 0.000 1.042 197 V CA -0.611 61.501 62.300 -0.314 0.000 0.872 197 V CB 1.587 33.120 31.823 -0.483 0.000 0.998 197 V HN 0.764 nan 8.190 nan 0.000 0.423 198 F N 2.442 122.200 119.950 -0.320 0.000 2.540 198 F HA 0.835 5.329 4.527 -0.055 0.000 0.317 198 F C -0.431 175.321 175.800 -0.081 0.000 1.104 198 F CA -0.833 57.075 58.000 -0.153 0.000 0.913 198 F CB 1.650 40.599 39.000 -0.084 0.000 1.170 198 F HN 0.412 nan 8.300 nan 0.000 0.450 199 Q N 2.681 122.517 119.800 0.060 0.000 2.307 199 Q HA 0.215 4.521 4.340 -0.056 0.000 0.262 199 Q C -0.764 175.304 176.000 0.114 0.000 0.961 199 Q CA -0.807 55.018 55.803 0.037 0.000 0.882 199 Q CB 2.250 31.022 28.738 0.057 0.000 1.264 199 Q HN 0.697 nan 8.270 nan 0.000 0.446 200 E N 3.100 123.363 120.200 0.105 0.000 2.104 200 E HA 0.181 4.497 4.350 -0.056 0.000 0.278 200 E C -1.345 175.306 176.600 0.085 0.000 1.127 200 E CA -0.152 56.379 56.400 0.217 0.000 0.897 200 E CB 0.516 30.352 29.700 0.227 0.000 1.043 200 E HN 0.337 nan 8.360 nan 0.000 0.410 201 V N 7.313 127.300 119.914 0.122 0.000 2.488 201 V HA 0.288 4.374 4.120 -0.056 0.000 0.293 201 V C -0.000 176.100 176.094 0.010 0.000 1.027 201 V CA -0.656 61.618 62.300 -0.043 0.000 0.862 201 V CB 1.510 33.241 31.823 -0.154 0.000 1.008 201 V HN 0.607 nan 8.190 nan 0.000 0.428 202 I N 4.303 124.728 120.570 -0.242 0.000 2.308 202 I HA 0.374 4.510 4.170 -0.056 0.000 0.293 202 I C -0.449 175.564 176.117 -0.173 0.000 1.078 202 I CA 0.307 61.339 61.300 -0.447 0.000 1.292 202 I CB 0.731 38.284 38.000 -0.745 0.000 1.423 202 I HN 0.545 nan 8.210 nan 0.000 0.493 203 D N 6.367 126.752 120.400 -0.025 0.000 2.402 203 D HA 0.178 4.784 4.640 -0.056 0.000 0.252 203 D C 0.090 176.415 176.300 0.041 0.000 1.294 203 D CA -0.361 53.648 54.000 0.013 0.000 0.948 203 D CB 1.224 42.061 40.800 0.062 0.000 1.202 203 D HN 0.371 nan 8.370 nan 0.000 0.561 204 Q N 1.980 121.793 119.800 0.022 0.000 2.220 204 Q HA 0.383 4.689 4.340 -0.056 0.000 0.205 204 Q C 0.656 176.687 176.000 0.053 0.000 0.865 204 Q CA -0.090 55.741 55.803 0.045 0.000 0.960 204 Q CB 1.142 29.902 28.738 0.036 0.000 1.097 204 Q HN 0.723 nan 8.270 nan 0.000 0.493 205 G N -0.494 108.335 108.800 0.050 0.000 2.675 205 G HA2 0.076 4.002 3.960 -0.056 0.000 0.686 205 G HA3 0.076 4.002 3.960 -0.056 0.000 0.686 205 G C 0.387 175.312 174.900 0.042 0.000 1.215 205 G CA -0.219 44.913 45.100 0.052 0.000 0.777 205 G HN 0.509 nan 8.290 nan 0.000 0.638 206 G N -0.322 108.505 108.800 0.044 0.000 2.148 206 G HA2 -0.130 3.796 3.960 -0.056 0.000 0.254 206 G HA3 -0.130 3.796 3.960 -0.056 0.000 0.254 206 G C 0.227 175.158 174.900 0.053 0.000 0.981 206 G CA 1.283 46.409 45.100 0.043 0.000 0.670 206 G HN 1.116 nan 8.290 nan 0.000 0.528 207 E N -0.511 119.723 120.200 0.058 0.000 2.283 207 E HA 0.614 4.930 4.350 -0.056 0.000 0.271 207 E C 1.360 178.006 176.600 0.077 0.000 1.031 207 E CA 0.052 56.498 56.400 0.077 0.000 0.868 207 E CB 1.311 31.053 29.700 0.071 0.000 1.094 207 E HN 0.396 nan 8.360 nan 0.000 0.401 208 A N 2.120 124.992 122.820 0.086 0.000 2.014 208 A HA 0.010 4.296 4.320 -0.056 0.000 0.218 208 A C 0.870 178.497 177.584 0.071 0.000 1.163 208 A CA 0.580 52.658 52.037 0.068 0.000 0.652 208 A CB 0.372 19.409 19.000 0.061 0.000 0.808 208 A HN 0.268 nan 8.150 nan 0.000 0.449 209 V N 0.203 120.171 119.914 0.089 0.000 2.384 209 V HA 0.591 4.677 4.120 -0.056 0.000 0.287 209 V C 0.528 176.701 176.094 0.130 0.000 1.020 209 V CA -0.292 62.073 62.300 0.109 0.000 0.850 209 V CB 1.047 32.942 31.823 0.121 0.000 0.987 209 V HN 0.377 nan 8.190 nan 0.000 0.436 210 G N 2.491 111.374 108.800 0.139 0.000 2.410 210 G HA2 0.546 4.472 3.960 -0.056 0.000 0.330 210 G HA3 0.546 4.472 3.960 -0.056 0.000 0.330 210 G C 0.878 175.918 174.900 0.233 0.000 1.142 210 G CA 0.075 45.263 45.100 0.146 0.000 0.902 210 G HN 0.926 nan 8.290 nan 0.000 0.491 211 A N 0.956 123.897 122.820 0.202 0.000 1.978 211 A HA -0.084 4.202 4.320 -0.056 0.000 0.220 211 A C 2.646 180.395 177.584 0.275 0.000 1.170 211 A CA 2.531 54.717 52.037 0.249 0.000 0.636 211 A CB -0.687 18.416 19.000 0.171 0.000 0.810 211 A HN 1.353 nan 8.150 nan 0.000 0.448 212 S N 0.065 115.872 115.700 0.178 0.000 2.440 212 S HA -0.206 4.231 4.470 -0.056 0.000 0.238 212 S C 1.448 176.100 174.600 0.086 0.000 1.010 212 S CA 1.413 59.688 58.200 0.126 0.000 0.972 212 S CB -0.531 62.722 63.200 0.088 0.000 0.774 212 S HN 0.699 nan 8.310 nan 0.000 0.501 213 E N -0.012 120.224 120.200 0.060 0.000 2.338 213 E HA -0.082 4.234 4.350 -0.056 0.000 0.197 213 E C 0.683 177.089 176.600 -0.323 0.000 1.007 213 E CA 1.022 57.327 56.400 -0.159 0.000 0.849 213 E CB -0.215 29.308 29.700 -0.295 0.000 0.774 213 E HN 0.820 nan 8.360 nan 0.000 0.506 214 Y N -0.285 120.049 120.300 0.057 0.000 2.458 214 Y HA 0.155 4.671 4.550 -0.057 0.000 0.256 214 Y C 1.612 177.544 175.900 0.054 0.000 1.159 214 Y CA -0.151 57.987 58.100 0.063 0.000 1.261 214 Y CB 0.226 38.736 38.460 0.084 0.000 1.119 214 Y HN -0.028 nan 8.280 nan 0.000 0.524 215 L N -0.316 120.988 121.223 0.135 0.000 2.191 215 L HA -0.203 4.104 4.340 -0.056 0.000 0.212 215 L C 2.340 179.242 176.870 0.055 0.000 1.103 215 L CA 1.689 56.584 54.840 0.092 0.000 0.769 215 L CB -0.431 41.669 42.059 0.068 0.000 0.908 215 L HN 0.312 nan 8.230 nan 0.000 0.438 216 S N -1.945 113.776 115.700 0.036 0.000 2.527 216 S HA -0.056 4.380 4.470 -0.056 0.000 0.222 216 S C 1.626 176.241 174.600 0.026 0.000 0.985 216 S CA 0.685 58.896 58.200 0.018 0.000 0.921 216 S CB -0.321 62.879 63.200 0.000 0.000 0.772 216 S HN 0.494 nan 8.310 nan 0.000 0.529 217 T N -2.264 112.323 114.554 0.055 0.000 3.069 217 T HA 0.620 4.936 4.350 -0.056 0.000 0.252 217 T C 0.886 175.604 174.700 0.030 0.000 1.053 217 T CA 0.141 62.279 62.100 0.062 0.000 0.964 217 T CB 0.461 69.402 68.868 0.123 0.000 1.005 217 T HN 0.863 nan 8.240 nan 0.000 0.532 218 G N 0.820 109.638 108.800 0.031 0.000 2.356 218 G HA2 0.340 4.266 3.960 -0.056 0.000 0.288 218 G HA3 0.340 4.266 3.960 -0.056 0.000 0.288 218 G C -1.593 173.329 174.900 0.037 0.000 1.302 218 G CA -1.164 43.933 45.100 -0.005 0.000 0.887 218 G HN 0.314 nan 8.290 nan 0.000 0.521 219 L N -0.421 120.827 121.223 0.041 0.000 2.472 219 L HA 0.606 4.912 4.340 -0.056 0.000 0.260 219 L C 0.216 177.176 176.870 0.149 0.000 1.209 219 L CA -0.654 54.236 54.840 0.084 0.000 0.817 219 L CB 0.888 43.003 42.059 0.094 0.000 1.106 219 L HN 0.363 nan 8.230 nan 0.000 0.479 220 V N -0.880 119.125 119.914 0.153 0.000 2.789 220 V HA 0.257 4.344 4.120 -0.056 0.000 0.311 220 V C -0.041 176.169 176.094 0.194 0.000 1.073 220 V CA -0.912 61.501 62.300 0.188 0.000 0.921 220 V CB 2.075 34.002 31.823 0.172 0.000 1.009 220 V HN 0.879 nan 8.190 nan 0.000 0.426 221 T N 0.239 114.961 114.554 0.280 0.000 2.853 221 T HA 0.270 4.586 4.350 -0.056 0.000 0.298 221 T C -0.068 174.719 174.700 0.145 0.000 0.978 221 T CA -0.211 62.038 62.100 0.248 0.000 1.152 221 T CB 0.824 69.968 68.868 0.460 0.000 0.914 221 T HN 0.711 nan 8.240 nan 0.000 0.539 222 E N 2.604 122.748 120.200 -0.092 0.000 1.998 222 E HA 0.297 4.613 4.350 -0.056 0.000 0.257 222 E C -0.230 176.191 176.600 -0.297 0.000 1.038 222 E CA -1.018 55.311 56.400 -0.119 0.000 0.869 222 E CB -0.724 28.916 29.700 -0.100 0.000 1.135 222 E HN 0.683 nan 8.360 nan 0.000 0.430 223 F N 2.249 122.107 119.950 -0.153 0.000 2.451 223 F HA -0.061 4.431 4.527 -0.057 0.000 0.299 223 F C 1.760 177.448 175.800 -0.186 0.000 1.101 223 F CA 0.834 58.756 58.000 -0.130 0.000 1.436 223 F CB 0.155 39.171 39.000 0.026 0.000 1.074 223 F HN 0.368 nan 8.300 nan 0.000 0.553 224 K N -0.965 119.335 120.400 -0.167 0.000 2.211 224 K HA -0.220 4.066 4.320 -0.056 0.000 0.203 224 K C 1.779 178.093 176.600 -0.478 0.000 1.050 224 K CA 1.197 57.301 56.287 -0.305 0.000 0.945 224 K CB -0.375 31.835 32.500 -0.484 0.000 0.732 224 K HN 0.270 nan 8.250 nan 0.000 0.451 225 Y N 1.394 121.202 120.300 -0.821 0.000 2.114 225 Y HA -0.285 4.236 4.550 -0.049 0.000 0.284 225 Y C 2.783 178.594 175.900 -0.148 0.000 1.143 225 Y CA 1.804 59.578 58.100 -0.544 0.000 1.135 225 Y CB -0.557 37.612 38.460 -0.485 0.000 0.980 225 Y HN -0.008 nan 8.280 nan 0.000 0.499 226 S N -1.185 114.521 115.700 0.010 0.000 2.359 226 S HA -0.224 4.212 4.470 -0.056 0.000 0.224 226 S C 2.028 176.698 174.600 0.116 0.000 1.035 226 S CA 2.233 60.477 58.200 0.073 0.000 1.018 226 S CB -0.781 62.436 63.200 0.029 0.000 0.876 226 S HN 0.640 nan 8.310 nan 0.000 0.448 227 T N 1.934 116.554 114.554 0.110 0.000 2.737 227 T HA -0.005 4.312 4.350 -0.056 0.000 0.265 227 T C 1.829 176.627 174.700 0.162 0.000 1.038 227 T CA 1.275 63.457 62.100 0.138 0.000 1.144 227 T CB -0.342 68.609 68.868 0.138 0.000 0.866 227 T HN 0.384 nan 8.240 nan 0.000 0.434 228 E N 0.919 121.240 120.200 0.201 0.000 2.106 228 E HA -0.021 4.295 4.350 -0.056 0.000 0.192 228 E C 2.201 178.926 176.600 0.209 0.000 0.984 228 E CA 0.531 57.131 56.400 0.334 0.000 0.806 228 E CB -0.516 29.538 29.700 0.590 0.000 0.750 228 E HN 0.293 nan 8.360 nan 0.000 0.458 229 L N 0.742 122.028 121.223 0.105 0.000 2.017 229 L HA -0.033 4.273 4.340 -0.056 0.000 0.208 229 L C 2.183 179.090 176.870 0.061 0.000 1.073 229 L CA 2.283 57.077 54.840 -0.077 0.000 0.745 229 L CB -0.950 41.033 42.059 -0.126 0.000 0.894 229 L HN 0.135 nan 8.230 nan 0.000 0.432 230 G N -0.972 107.882 108.800 0.091 0.000 2.418 230 G HA2 -0.371 3.555 3.960 -0.056 0.000 0.217 230 G HA3 -0.371 3.555 3.960 -0.056 0.000 0.217 230 G C 1.492 176.471 174.900 0.132 0.000 1.158 230 G CA 0.929 46.095 45.100 0.111 0.000 0.771 230 G HN 0.498 nan 8.290 nan 0.000 0.545 231 N N 0.005 118.790 118.700 0.142 0.000 2.120 231 N HA -0.076 4.630 4.740 -0.056 0.000 0.188 231 N C 2.275 177.864 175.510 0.133 0.000 1.024 231 N CA 1.869 55.008 53.050 0.149 0.000 0.852 231 N CB -0.261 38.337 38.487 0.185 0.000 1.003 231 N HN 0.226 nan 8.380 nan 0.000 0.424 232 T N -0.666 113.962 114.554 0.123 0.000 2.737 232 T HA -0.038 4.278 4.350 -0.056 0.000 0.265 232 T C 1.495 176.089 174.700 -0.176 0.000 1.038 232 T CA 0.897 62.997 62.100 -0.000 0.000 1.144 232 T CB -0.496 68.338 68.868 -0.055 0.000 0.866 232 T HN 0.164 nan 8.240 nan 0.000 0.434 233 F N 1.453 121.276 119.950 -0.211 0.000 2.269 233 F HA -0.011 4.489 4.527 -0.045 0.000 0.301 233 F C 2.562 178.269 175.800 -0.156 0.000 1.082 233 F CA 1.082 58.944 58.000 -0.231 0.000 1.360 233 F CB -0.053 38.823 39.000 -0.207 0.000 1.041 233 F HN 0.001 nan 8.300 nan 0.000 0.512 234 R N -0.685 119.868 120.500 0.089 0.000 2.074 234 R HA 0.073 4.379 4.340 -0.056 0.000 0.218 234 R C 1.252 177.568 176.300 0.026 0.000 1.137 234 R CA 1.123 57.270 56.100 0.078 0.000 0.998 234 R CB -0.166 30.195 30.300 0.102 0.000 0.895 234 R HN 0.188 nan 8.270 nan 0.000 0.442 235 N N -0.257 118.452 118.700 0.015 0.000 2.205 235 N HA 0.102 4.808 4.740 -0.056 0.000 0.201 235 N C 0.466 175.943 175.510 -0.055 0.000 1.128 235 N CA 0.305 53.360 53.050 0.008 0.000 0.867 235 N CB 1.533 40.060 38.487 0.066 0.000 0.996 235 N HN 0.120 nan 8.380 nan 0.000 0.503 236 G N -0.209 108.473 108.800 -0.196 0.000 3.119 236 G HA2 0.528 4.455 3.960 -0.056 0.000 0.206 236 G HA3 0.528 4.455 3.960 -0.056 0.000 0.206 236 G C -0.942 173.400 174.900 -0.930 0.000 1.313 236 G CA -0.209 44.531 45.100 -0.600 0.000 1.010 236 G HN 0.009 nan 8.290 nan 0.000 0.578 237 S N -0.205 114.456 115.700 -1.731 0.000 2.454 237 S HA 0.325 4.761 4.470 -0.056 0.000 0.306 237 S C 1.373 175.378 174.600 -0.992 0.000 1.100 237 S CA -0.582 56.866 58.200 -1.253 0.000 1.087 237 S CB 1.652 64.082 63.200 -1.282 0.000 1.019 237 S HN 0.422 nan 8.310 nan 0.000 0.480 238 L N 1.902 122.703 121.223 -0.703 0.000 2.191 238 L HA -0.121 4.185 4.340 -0.056 0.000 0.212 238 L C 2.595 179.315 176.870 -0.251 0.000 1.103 238 L CA 1.081 55.560 54.840 -0.602 0.000 0.769 238 L CB -0.682 41.002 42.059 -0.624 0.000 0.908 238 L HN 0.843 nan 8.230 nan 0.000 0.438 239 A N -0.232 122.468 122.820 -0.200 0.000 2.024 239 A HA -0.211 4.075 4.320 -0.056 0.000 0.220 239 A C 1.805 179.517 177.584 0.213 0.000 1.164 239 A CA 1.261 53.354 52.037 0.092 0.000 0.643 239 A CB -0.688 18.311 19.000 -0.002 0.000 0.806 239 A HN 0.539 nan 8.150 nan 0.000 0.451 240 W N -0.089 121.199 121.300 -0.021 0.000 2.465 240 W HA 0.044 4.624 4.660 -0.134 0.000 0.268 240 W C 1.427 178.008 176.519 0.102 0.000 1.242 240 W CA 0.285 57.652 57.345 0.036 0.000 1.248 240 W CB -1.087 28.436 29.460 0.104 0.000 1.118 240 W HN 0.278 nan 8.180 nan 0.000 0.587 241 L N 1.250 122.516 121.223 0.072 0.000 2.610 241 L HA -0.077 4.229 4.340 -0.056 0.000 0.232 241 L C 2.433 179.061 176.870 -0.404 0.000 1.149 241 L CA 0.895 55.566 54.840 -0.282 0.000 0.872 241 L CB -0.980 40.642 42.059 -0.729 0.000 0.992 241 L HN -0.059 nan 8.230 nan 0.000 0.447 242 S N 0.878 116.146 115.700 -0.719 0.000 2.419 242 S HA -0.172 4.264 4.470 -0.056 0.000 0.235 242 S C 1.398 175.655 174.600 -0.572 0.000 1.019 242 S CA 1.430 58.736 58.200 -1.490 0.000 0.982 242 S CB -0.392 61.864 63.200 -1.573 0.000 0.789 242 S HN 0.713 nan 8.310 nan 0.000 0.490 243 N N -0.106 118.490 118.700 -0.174 0.000 2.351 243 N HA 0.189 4.895 4.740 -0.056 0.000 0.254 243 N C -0.417 175.144 175.510 0.086 0.000 1.241 243 N CA -0.837 52.224 53.050 0.018 0.000 0.883 243 N CB -1.037 37.468 38.487 0.030 0.000 1.202 243 N HN 0.467 nan 8.380 nan 0.000 0.512 244 F N 1.447 121.189 119.950 -0.347 0.000 2.629 244 F HA 0.299 4.783 4.527 -0.071 0.000 0.369 244 F C 1.488 176.956 175.800 -0.554 0.000 1.125 244 F CA 1.801 59.251 58.000 -0.917 0.000 1.330 244 F CB 0.328 38.698 39.000 -1.051 0.000 1.071 244 F HN 0.459 nan 8.300 nan 0.000 0.595 245 G N 4.240 112.221 108.800 -1.365 0.000 2.456 245 G HA2 -0.243 3.683 3.960 -0.056 0.000 0.204 245 G HA3 -0.243 3.683 3.960 -0.056 0.000 0.204 245 G C 0.320 174.759 174.900 -0.768 0.000 1.193 245 G CA -0.031 44.376 45.100 -1.155 0.000 1.220 245 G HN 0.530 nan 8.290 nan 0.000 0.565 246 E N 0.769 120.850 120.200 -0.198 0.000 2.160 246 E HA 0.046 4.362 4.350 -0.056 0.000 0.195 246 E C 2.524 179.077 176.600 -0.078 0.000 0.991 246 E CA 1.872 58.254 56.400 -0.031 0.000 0.810 246 E CB -0.560 29.189 29.700 0.083 0.000 0.742 246 E HN 0.794 nan 8.360 nan 0.000 0.466 247 G N -0.293 108.460 108.800 -0.078 0.000 2.448 247 G HA2 -0.224 3.702 3.960 -0.056 0.000 0.219 247 G HA3 -0.224 3.702 3.960 -0.056 0.000 0.219 247 G C 0.561 175.463 174.900 0.003 0.000 1.127 247 G CA 0.484 45.580 45.100 -0.007 0.000 0.766 247 G HN 0.255 nan 8.290 nan 0.000 0.552 248 W N -0.063 120.934 121.300 -0.506 0.000 3.290 248 W HA 0.437 5.031 4.660 -0.109 0.000 0.287 248 W C 1.712 178.025 176.519 -0.343 0.000 1.288 248 W CA -0.213 56.818 57.345 -0.524 0.000 1.725 248 W CB 0.007 28.925 29.460 -0.904 0.000 1.103 248 W HN 0.345 nan 8.180 nan 0.000 0.670 249 G N -0.941 107.832 108.800 -0.045 0.000 2.159 249 G HA2 -0.256 3.670 3.960 -0.056 0.000 0.227 249 G HA3 -0.256 3.670 3.960 -0.056 0.000 0.227 249 G C 0.279 175.347 174.900 0.279 0.000 0.986 249 G CA -0.697 44.464 45.100 0.102 0.000 0.651 249 G HN 0.200 nan 8.290 nan 0.000 0.523 250 F N 1.305 121.258 119.950 0.004 0.000 2.435 250 F HA 0.534 5.038 4.527 -0.038 0.000 0.316 250 F C 1.832 177.695 175.800 0.104 0.000 1.220 250 F CA -0.693 57.315 58.000 0.012 0.000 1.241 250 F CB 0.438 39.342 39.000 -0.160 0.000 1.234 250 F HN 0.232 nan 8.300 nan 0.000 0.569 251 M N 0.823 120.641 119.600 0.363 0.000 2.103 251 M HA 0.358 4.804 4.480 -0.056 0.000 0.291 251 M C -2.694 173.781 176.300 0.291 0.000 1.216 251 M CA -1.599 53.854 55.300 0.256 0.000 1.132 251 M CB -0.639 32.074 32.600 0.189 0.000 1.396 251 M HN 0.078 nan 8.290 nan 0.000 0.479 252 P HA 0.000 nan 4.420 nan 0.000 0.265 252 P C 0.276 177.589 177.300 0.021 0.000 1.193 252 P CA 0.219 63.388 63.100 0.114 0.000 0.765 252 P CB 0.794 32.522 31.700 0.046 0.000 0.823 253 S N 2.930 118.606 115.700 -0.039 0.000 2.374 253 S HA -0.189 4.248 4.470 -0.056 0.000 0.227 253 S C 1.811 176.173 174.600 -0.397 0.000 1.037 253 S CA 2.189 60.108 58.200 -0.468 0.000 1.024 253 S CB -0.863 62.176 63.200 -0.268 0.000 0.861 253 S HN 0.594 nan 8.310 nan 0.000 0.456 254 S N -0.420 115.137 115.700 -0.239 0.000 2.547 254 S HA 0.129 4.565 4.470 -0.056 0.000 0.235 254 S C 1.602 176.108 174.600 -0.156 0.000 0.980 254 S CA 0.950 59.016 58.200 -0.223 0.000 0.941 254 S CB -0.191 62.897 63.200 -0.186 0.000 0.763 254 S HN 0.413 nan 8.310 nan 0.000 0.532 255 S N 0.705 116.336 115.700 -0.115 0.000 2.512 255 S HA 0.574 5.011 4.470 -0.056 0.000 0.216 255 S C 0.726 175.306 174.600 -0.034 0.000 1.006 255 S CA 0.053 58.224 58.200 -0.047 0.000 0.915 255 S CB 0.335 63.538 63.200 0.005 0.000 0.824 255 S HN 0.741 nan 8.310 nan 0.000 0.497 256 A N 1.491 124.245 122.820 -0.110 0.000 2.310 256 A HA 0.676 4.963 4.320 -0.056 0.000 0.299 256 A C -0.395 177.128 177.584 -0.103 0.000 1.147 256 A CA -0.289 51.688 52.037 -0.101 0.000 0.818 256 A CB 0.667 19.583 19.000 -0.141 0.000 1.096 256 A HN 0.155 nan 8.150 nan 0.000 0.495 257 V N 3.356 123.227 119.914 -0.071 0.000 2.417 257 V HA 0.529 4.616 4.120 -0.056 0.000 0.291 257 V C 0.072 176.028 176.094 -0.230 0.000 1.024 257 V CA -0.236 62.002 62.300 -0.104 0.000 0.861 257 V CB 1.270 33.020 31.823 -0.122 0.000 0.985 257 V HN 0.996 nan 8.190 nan 0.000 0.436 258 V N 3.273 122.979 119.914 -0.347 0.000 3.046 258 V HA 0.964 5.050 4.120 -0.056 0.000 0.316 258 V C -0.936 174.863 176.094 -0.491 0.000 1.104 258 V CA -0.921 60.951 62.300 -0.714 0.000 1.006 258 V CB 2.023 33.192 31.823 -1.090 0.000 1.058 258 V HN 0.855 nan 8.190 nan 0.000 0.440 259 F N -1.374 118.384 119.950 -0.320 0.000 2.744 259 F HA 0.739 5.235 4.527 -0.052 0.000 0.311 259 F C 0.079 175.892 175.800 0.021 0.000 1.144 259 F CA -0.872 57.024 58.000 -0.173 0.000 0.938 259 F CB 0.760 39.630 39.000 -0.216 0.000 1.292 259 F HN 0.239 nan 8.300 nan 0.000 0.444 260 V N 0.070 120.139 119.914 0.257 0.000 2.488 260 V HA 0.038 4.124 4.120 -0.056 0.000 0.246 260 V C 0.019 176.313 176.094 0.332 0.000 1.046 260 V CA 2.053 64.487 62.300 0.225 0.000 1.053 260 V CB -0.713 31.139 31.823 0.047 0.000 0.679 260 V HN 0.924 nan 8.190 nan 0.000 0.458 261 D N -0.872 119.765 120.400 0.395 0.000 2.622 261 D HA 0.254 4.860 4.640 -0.056 0.000 0.255 261 D C -1.154 175.180 176.300 0.058 0.000 1.246 261 D CA -0.648 53.534 54.000 0.303 0.000 0.795 261 D CB 1.481 42.413 40.800 0.221 0.000 1.369 261 D HN 0.237 nan 8.370 nan 0.000 0.425 262 N N -1.583 117.031 118.700 -0.145 0.000 2.761 262 N HA 0.140 4.846 4.740 -0.056 0.000 0.283 262 N C 1.208 176.561 175.510 -0.263 0.000 1.377 262 N CA -0.453 52.389 53.050 -0.346 0.000 0.791 262 N CB 0.358 38.384 38.487 -0.769 0.000 1.540 262 N HN 0.595 nan 8.380 nan 0.000 0.539 263 H N -1.012 117.811 119.070 -0.411 0.000 2.422 263 H HA -0.053 4.469 4.556 -0.056 0.000 0.298 263 H C -0.144 174.818 175.328 -0.609 0.000 1.098 263 H CA 1.513 57.091 56.048 -0.783 0.000 1.315 263 H CB -0.168 28.769 29.762 -1.374 0.000 1.382 263 H HN 0.502 nan 8.280 nan 0.000 0.523 264 D N 1.359 121.228 120.400 -0.885 0.000 2.106 264 D HA -0.135 4.471 4.640 -0.056 0.000 0.203 264 D C 2.124 178.335 176.300 -0.148 0.000 0.977 264 D CA 1.490 55.217 54.000 -0.456 0.000 0.844 264 D CB -0.357 40.240 40.800 -0.338 0.000 1.002 264 D HN 0.568 nan 8.370 nan 0.000 0.461 265 N N 1.276 119.934 118.700 -0.069 0.000 2.453 265 N HA -0.181 4.526 4.740 -0.056 0.000 0.183 265 N C 1.434 176.938 175.510 -0.009 0.000 1.041 265 N CA 0.882 53.947 53.050 0.026 0.000 0.900 265 N CB -0.729 37.859 38.487 0.168 0.000 0.961 265 N HN 0.396 nan 8.380 nan 0.000 0.443 266 Q N -0.502 119.259 119.800 -0.065 0.000 2.472 266 Q HA 0.090 4.397 4.340 -0.056 0.000 0.208 266 Q C 1.166 177.150 176.000 -0.027 0.000 0.958 266 Q CA 0.560 56.346 55.803 -0.027 0.000 0.932 266 Q CB -0.045 28.690 28.738 -0.005 0.000 1.007 266 Q HN 0.286 nan 8.270 nan 0.000 0.508 267 R N -0.395 120.021 120.500 -0.141 0.000 2.472 267 R HA 0.215 4.521 4.340 -0.056 0.000 0.279 267 R C 0.465 176.642 176.300 -0.205 0.000 0.953 267 R CA 0.409 56.393 56.100 -0.194 0.000 1.088 267 R CB 1.027 31.180 30.300 -0.245 0.000 1.197 267 R HN 0.463 nan 8.270 nan 0.000 0.536 268 G N 0.936 109.647 108.800 -0.148 0.000 2.157 268 G HA2 -0.233 3.693 3.960 -0.056 0.000 0.248 268 G HA3 -0.233 3.693 3.960 -0.056 0.000 0.248 268 G C -0.325 174.433 174.900 -0.238 0.000 0.979 268 G CA -0.302 44.696 45.100 -0.171 0.000 0.650 268 G HN 0.370 nan 8.290 nan 0.000 0.529 269 H N 0.084 119.145 119.070 -0.015 0.000 2.690 269 H HA 0.454 4.976 4.556 -0.057 0.000 0.289 269 H C 1.351 176.647 175.328 -0.055 0.000 1.089 269 H CA 0.583 56.615 56.048 -0.027 0.000 1.299 269 H CB 0.761 30.515 29.762 -0.015 0.000 1.405 269 H HN 1.165 nan 8.280 nan 0.000 0.463 270 G N 2.914 111.731 108.800 0.028 0.000 2.159 270 G HA2 -0.203 3.723 3.960 -0.056 0.000 0.256 270 G HA3 -0.203 3.723 3.960 -0.056 0.000 0.256 270 G C 0.474 175.382 174.900 0.014 0.000 0.977 270 G CA 0.007 45.079 45.100 -0.048 0.000 0.652 270 G HN 1.025 nan 8.290 nan 0.000 0.531 271 G N -1.172 107.653 108.800 0.041 0.000 2.759 271 G HA2 0.851 4.777 3.960 -0.056 0.000 0.297 271 G HA3 0.851 4.777 3.960 -0.056 0.000 0.297 271 G C -0.162 174.764 174.900 0.044 0.000 1.434 271 G CA 0.666 45.811 45.100 0.076 0.000 0.980 271 G HN 1.423 nan 8.290 nan 0.000 0.531 272 A N 0.558 123.409 122.820 0.052 0.000 2.301 272 A HA 0.762 5.048 4.320 -0.056 0.000 0.287 272 A C 1.865 179.475 177.584 0.043 0.000 1.274 272 A CA 0.405 52.466 52.037 0.039 0.000 0.865 272 A CB 0.139 19.166 19.000 0.044 0.000 1.324 272 A HN 1.706 nan 8.150 nan 0.000 0.508 273 G N -0.167 108.655 108.800 0.037 0.000 2.535 273 G HA2 -0.193 3.733 3.960 -0.056 0.000 0.218 273 G HA3 -0.193 3.733 3.960 -0.056 0.000 0.218 273 G C 0.851 175.781 174.900 0.049 0.000 1.122 273 G CA 1.120 46.242 45.100 0.035 0.000 0.769 273 G HN 0.829 nan 8.290 nan 0.000 0.549 274 N N 0.390 119.129 118.700 0.064 0.000 2.459 274 N HA -0.038 4.669 4.740 -0.056 0.000 0.181 274 N C 0.669 176.234 175.510 0.092 0.000 1.046 274 N CA 0.053 53.151 53.050 0.080 0.000 0.904 274 N CB -0.517 38.025 38.487 0.091 0.000 0.964 274 N HN 0.106 nan 8.380 nan 0.000 0.444 275 V N 2.054 122.023 119.914 0.091 0.000 2.599 275 V HA 0.023 4.109 4.120 -0.056 0.000 0.300 275 V C 0.748 176.900 176.094 0.097 0.000 1.034 275 V CA -0.189 62.177 62.300 0.109 0.000 1.115 275 V CB 0.179 32.072 31.823 0.116 0.000 0.934 275 V HN 0.173 nan 8.190 nan 0.000 0.485 276 I N 5.544 126.191 120.570 0.128 0.000 2.428 276 I HA 0.473 4.609 4.170 -0.056 0.000 0.289 276 I C 0.623 176.859 176.117 0.199 0.000 1.019 276 I CA 0.140 61.532 61.300 0.152 0.000 1.351 276 I CB 1.543 39.639 38.000 0.161 0.000 1.412 276 I HN 0.831 nan 8.210 nan 0.000 0.513 277 T N 1.553 116.098 114.554 -0.016 0.000 2.716 277 T HA 0.359 4.675 4.350 -0.056 0.000 0.286 277 T C 0.846 175.030 174.700 -0.860 0.000 1.052 277 T CA -0.691 61.161 62.100 -0.414 0.000 1.024 277 T CB 0.893 69.535 68.868 -0.376 0.000 1.349 277 T HN 0.476 nan 8.240 nan 0.000 0.525 278 F N 0.340 119.701 119.950 -0.981 0.000 2.236 278 F HA 0.085 4.578 4.527 -0.056 0.000 0.302 278 F C 1.917 177.672 175.800 -0.076 0.000 1.073 278 F CA 1.244 58.901 58.000 -0.572 0.000 1.336 278 F CB -1.133 37.655 39.000 -0.353 0.000 1.040 278 F HN 0.636 nan 8.300 nan 0.000 0.507 279 E N 0.492 120.229 120.200 -0.771 0.000 2.265 279 E HA -0.171 4.145 4.350 -0.056 0.000 0.196 279 E C 1.143 177.668 176.600 -0.125 0.000 0.996 279 E CA 1.155 57.297 56.400 -0.430 0.000 0.832 279 E CB -0.349 29.011 29.700 -0.567 0.000 0.756 279 E HN 0.595 nan 8.360 nan 0.000 0.491 280 D N -0.089 120.269 120.400 -0.069 0.000 2.349 280 D HA 0.023 4.629 4.640 -0.056 0.000 0.224 280 D C 1.306 177.705 176.300 0.166 0.000 1.029 280 D CA 0.689 54.727 54.000 0.065 0.000 0.879 280 D CB 0.379 41.240 40.800 0.103 0.000 0.906 280 D HN 0.207 nan 8.370 nan 0.000 0.528 281 G N 2.448 111.378 108.800 0.217 0.000 2.665 281 G HA2 -0.485 3.441 3.960 -0.056 0.000 0.326 281 G HA3 -0.485 3.441 3.960 -0.056 0.000 0.326 281 G C 1.247 176.304 174.900 0.261 0.000 1.231 281 G CA 0.932 46.166 45.100 0.223 0.000 0.992 281 G HN 0.345 nan 8.290 nan 0.000 0.549 282 R N 0.617 121.206 120.500 0.149 0.000 2.127 282 R HA 0.135 4.441 4.340 -0.056 0.000 0.238 282 R C 2.727 179.163 176.300 0.227 0.000 1.134 282 R CA 2.331 58.511 56.100 0.134 0.000 0.975 282 R CB -0.738 29.663 30.300 0.169 0.000 0.865 282 R HN 0.585 nan 8.270 nan 0.000 0.447 283 L N -0.599 120.830 121.223 0.342 0.000 2.083 283 L HA -0.206 4.100 4.340 -0.056 0.000 0.209 283 L C 1.789 178.736 176.870 0.129 0.000 1.083 283 L CA 1.719 56.721 54.840 0.270 0.000 0.752 283 L CB -0.426 41.840 42.059 0.345 0.000 0.899 283 L HN 0.301 nan 8.230 nan 0.000 0.433 284 Y N 0.989 121.343 120.300 0.089 0.000 2.200 284 Y HA -0.271 4.246 4.550 -0.055 0.000 0.290 284 Y C 2.400 178.343 175.900 0.072 0.000 1.137 284 Y CA 1.669 59.814 58.100 0.075 0.000 1.163 284 Y CB -0.230 38.349 38.460 0.199 0.000 0.988 284 Y HN 0.274 nan 8.280 nan 0.000 0.518 285 D N 0.141 120.660 120.400 0.198 0.000 2.106 285 D HA -0.227 4.379 4.640 -0.056 0.000 0.191 285 D C 2.331 178.609 176.300 -0.037 0.000 0.997 285 D CA 1.917 55.962 54.000 0.075 0.000 0.834 285 D CB -0.478 40.219 40.800 -0.172 0.000 0.956 285 D HN 0.375 nan 8.370 nan 0.000 0.448 286 L N 0.641 121.815 121.223 -0.081 0.000 2.046 286 L HA -0.149 4.157 4.340 -0.056 0.000 0.208 286 L C 2.628 179.334 176.870 -0.274 0.000 1.077 286 L CA 1.109 55.911 54.840 -0.064 0.000 0.747 286 L CB -0.496 41.571 42.059 0.013 0.000 0.896 286 L HN -0.029 nan 8.230 nan 0.000 0.432 287 A N 0.096 122.517 122.820 -0.665 0.000 1.902 287 A HA -0.202 4.084 4.320 -0.056 0.000 0.217 287 A C 2.104 179.484 177.584 -0.339 0.000 1.181 287 A CA 1.730 53.183 52.037 -0.974 0.000 0.623 287 A CB -0.597 17.899 19.000 -0.840 0.000 0.818 287 A HN 0.464 nan 8.150 nan 0.000 0.443 288 N N 0.022 118.551 118.700 -0.284 0.000 2.188 288 N HA -0.111 4.595 4.740 -0.056 0.000 0.184 288 N C 1.759 177.274 175.510 0.009 0.000 1.018 288 N CA 1.533 54.494 53.050 -0.149 0.000 0.858 288 N CB -0.184 38.169 38.487 -0.224 0.000 0.989 288 N HN 0.280 nan 8.380 nan 0.000 0.426 289 V N 1.370 121.308 119.914 0.039 0.000 2.287 289 V HA -0.235 3.851 4.120 -0.056 0.000 0.248 289 V C 2.029 178.180 176.094 0.094 0.000 1.053 289 V CA 1.492 63.833 62.300 0.068 0.000 1.027 289 V CB -0.684 31.199 31.823 0.099 0.000 0.646 289 V HN 0.201 nan 8.190 nan 0.000 0.447 290 F N 0.224 120.224 119.950 0.082 0.000 2.075 290 F HA -0.264 4.225 4.527 -0.063 0.000 0.297 290 F C 2.467 178.449 175.800 0.304 0.000 1.113 290 F CA 2.485 60.616 58.000 0.220 0.000 1.218 290 F CB -0.291 38.874 39.000 0.274 0.000 0.984 290 F HN 0.089 nan 8.300 nan 0.000 0.472 291 M N -0.020 119.763 119.600 0.305 0.000 2.108 291 M HA -0.235 4.211 4.480 -0.056 0.000 0.261 291 M C 1.889 178.333 176.300 0.240 0.000 1.066 291 M CA 1.988 57.504 55.300 0.361 0.000 1.107 291 M CB -0.413 32.408 32.600 0.368 0.000 1.356 291 M HN 0.336 nan 8.290 nan 0.000 0.406 292 L N -0.221 121.098 121.223 0.160 0.000 2.217 292 L HA -0.030 4.276 4.340 -0.056 0.000 0.211 292 L C 2.639 179.636 176.870 0.212 0.000 1.107 292 L CA 0.759 55.697 54.840 0.162 0.000 0.783 292 L CB -0.729 41.399 42.059 0.116 0.000 0.919 292 L HN 0.394 nan 8.230 nan 0.000 0.442 293 A N -1.177 121.728 122.820 0.141 0.000 1.975 293 A HA -0.106 4.181 4.320 -0.056 0.000 0.215 293 A C 0.881 178.715 177.584 0.418 0.000 1.170 293 A CA 0.179 52.336 52.037 0.200 0.000 0.656 293 A CB -0.357 18.477 19.000 -0.276 0.000 0.821 293 A HN 0.283 nan 8.150 nan 0.000 0.449 294 Y N 1.746 122.130 120.300 0.139 0.000 2.377 294 Y HA 0.262 4.773 4.550 -0.065 0.000 0.330 294 Y C -1.806 174.249 175.900 0.259 0.000 1.108 294 Y CA -1.875 56.274 58.100 0.081 0.000 1.308 294 Y CB 0.996 39.249 38.460 -0.345 0.000 1.216 294 Y HN 0.133 nan 8.280 nan 0.000 0.518 295 P HA -0.018 nan 4.420 nan 0.000 0.228 295 P C -1.531 175.926 177.300 0.261 0.000 1.748 295 P CA 0.632 63.880 63.100 0.248 0.000 0.909 295 P CB -0.703 31.136 31.700 0.231 0.000 1.882 296 Y N 0.847 121.303 120.300 0.260 0.000 2.406 296 Y HA 0.503 5.025 4.550 -0.047 0.000 0.340 296 Y C 0.560 176.559 175.900 0.166 0.000 0.975 296 Y CA 0.440 58.691 58.100 0.252 0.000 1.056 296 Y CB 1.654 40.402 38.460 0.480 0.000 1.210 296 Y HN 0.497 nan 8.280 nan 0.000 0.448 297 G N 3.271 111.667 108.800 -0.673 0.000 2.877 297 G HA2 -0.306 3.620 3.960 -0.056 0.000 0.279 297 G HA3 -0.306 3.620 3.960 -0.056 0.000 0.279 297 G C -1.970 172.866 174.900 -0.106 0.000 1.431 297 G CA -0.217 44.593 45.100 -0.483 0.000 0.883 297 G HN 1.017 nan 8.290 nan 0.000 0.547 298 Y N 3.110 123.290 120.300 -0.201 0.000 2.491 298 Y HA 0.598 5.113 4.550 -0.058 0.000 0.334 298 Y C -1.901 173.993 175.900 -0.009 0.000 0.969 298 Y CA -2.998 55.067 58.100 -0.059 0.000 1.241 298 Y CB 1.364 39.794 38.460 -0.049 0.000 1.105 298 Y HN 0.535 nan 8.280 nan 0.000 0.503 299 P HA 0.291 nan 4.420 nan 0.000 0.282 299 P C -1.644 175.427 177.300 -0.382 0.000 1.249 299 P CA -0.578 62.443 63.100 -0.132 0.000 0.806 299 P CB 1.674 33.362 31.700 -0.021 0.000 0.984 300 K N 1.048 121.106 120.400 -0.570 0.000 2.376 300 K HA 0.532 4.818 4.320 -0.056 0.000 0.257 300 K C -0.835 175.541 176.600 -0.373 0.000 0.939 300 K CA -1.052 54.677 56.287 -0.931 0.000 0.809 300 K CB 1.433 32.834 32.500 -1.830 0.000 1.121 300 K HN 0.031 nan 8.250 nan 0.000 0.425 301 V N 3.900 123.686 119.914 -0.212 0.000 2.686 301 V HA 0.143 4.229 4.120 -0.056 0.000 0.295 301 V C 0.121 176.170 176.094 -0.076 0.000 1.055 301 V CA -0.506 61.767 62.300 -0.044 0.000 1.050 301 V CB 1.115 33.013 31.823 0.125 0.000 0.984 301 V HN 0.871 nan 8.190 nan 0.000 0.482 302 M N 4.315 123.918 119.600 0.005 0.000 2.249 302 M HA 0.422 4.869 4.480 -0.056 0.000 0.351 302 M C -0.134 176.157 176.300 -0.016 0.000 1.180 302 M CA 0.600 55.904 55.300 0.006 0.000 1.127 302 M CB 1.360 34.010 32.600 0.082 0.000 1.546 302 M HN 0.601 nan 8.290 nan 0.000 0.461 303 S N 2.791 118.448 115.700 -0.071 0.000 2.756 303 S HA 0.764 5.200 4.470 -0.056 0.000 0.303 303 S C -1.162 173.482 174.600 0.072 0.000 1.135 303 S CA -0.596 57.588 58.200 -0.027 0.000 1.066 303 S CB 0.520 63.606 63.200 -0.191 0.000 1.008 303 S HN 0.834 nan 8.310 nan 0.000 0.482 304 S N 2.954 118.682 115.700 0.046 0.000 2.766 304 S HA 0.792 5.228 4.470 -0.056 0.000 0.307 304 S C -1.312 173.338 174.600 0.085 0.000 1.121 304 S CA -0.746 57.464 58.200 0.016 0.000 0.980 304 S CB 0.761 63.810 63.200 -0.251 0.000 1.159 304 S HN 0.761 nan 8.310 nan 0.000 0.546 305 Y N -1.084 119.222 120.300 0.010 0.000 2.499 305 Y HA 0.646 5.162 4.550 -0.055 0.000 0.347 305 Y C -0.806 174.959 175.900 -0.225 0.000 0.987 305 Y CA -1.488 56.510 58.100 -0.170 0.000 1.044 305 Y CB 0.430 38.691 38.460 -0.332 0.000 1.245 305 Y HN 0.456 nan 8.280 nan 0.000 0.461 306 D N 3.031 123.333 120.400 -0.163 0.000 2.346 306 D HA 0.012 4.619 4.640 -0.056 0.000 0.260 306 D C 0.116 176.264 176.300 -0.253 0.000 1.252 306 D CA -0.156 53.683 54.000 -0.269 0.000 0.895 306 D CB 0.144 40.728 40.800 -0.361 0.000 1.097 306 D HN 0.602 nan 8.370 nan 0.000 0.489 307 F N 2.008 121.927 119.950 -0.051 0.000 2.765 307 F HA 0.216 4.709 4.527 -0.057 0.000 0.302 307 F C 0.821 176.660 175.800 0.065 0.000 1.111 307 F CA -0.569 57.481 58.000 0.083 0.000 1.359 307 F CB -0.569 38.547 39.000 0.193 0.000 1.097 307 F HN 0.318 nan 8.300 nan 0.000 0.577 308 H N 0.376 119.441 119.070 -0.010 0.000 2.626 308 H HA -0.174 4.349 4.556 -0.056 0.000 0.317 308 H C 1.744 177.113 175.328 0.068 0.000 1.140 308 H CA 0.558 56.608 56.048 0.004 0.000 1.134 308 H CB -1.666 28.131 29.762 0.058 0.000 1.486 308 H HN 0.786 nan 8.280 nan 0.000 0.417 309 G N 0.052 108.894 108.800 0.071 0.000 2.189 309 G HA2 -0.344 3.582 3.960 -0.056 0.000 0.267 309 G HA3 -0.344 3.582 3.960 -0.056 0.000 0.267 309 G C 0.124 175.270 174.900 0.411 0.000 0.975 309 G CA 0.613 45.852 45.100 0.232 0.000 0.644 309 G HN 0.669 nan 8.290 nan 0.000 0.537 310 D N 1.181 121.886 120.400 0.508 0.000 2.411 310 D HA 0.440 5.047 4.640 -0.056 0.000 0.225 310 D C 1.909 178.472 176.300 0.438 0.000 1.156 310 D CA 0.451 54.698 54.000 0.413 0.000 0.874 310 D CB 0.520 41.526 40.800 0.345 0.000 1.034 310 D HN 0.263 nan 8.370 nan 0.000 0.502 311 T N 0.082 114.825 114.554 0.315 0.000 3.163 311 T HA -0.038 4.278 4.350 -0.056 0.000 0.260 311 T C 0.760 175.767 174.700 0.512 0.000 1.156 311 T CA 0.471 62.688 62.100 0.194 0.000 1.072 311 T CB 0.288 69.250 68.868 0.156 0.000 0.937 311 T HN 0.226 nan 8.240 nan 0.000 0.528 312 D N 1.105 121.801 120.400 0.494 0.000 2.423 312 D HA 0.325 4.931 4.640 -0.056 0.000 0.212 312 D C 1.103 177.626 176.300 0.373 0.000 1.060 312 D CA 0.107 54.425 54.000 0.529 0.000 0.872 312 D CB 0.192 41.263 40.800 0.452 0.000 1.012 312 D HN 0.566 nan 8.370 nan 0.000 0.503 313 A N 1.236 124.287 122.820 0.384 0.000 2.531 313 A HA 0.439 4.725 4.320 -0.056 0.000 0.236 313 A C 1.054 178.872 177.584 0.389 0.000 1.062 313 A CA 0.562 52.783 52.037 0.305 0.000 0.760 313 A CB 0.238 19.426 19.000 0.313 0.000 0.995 313 A HN 0.131 nan 8.150 nan 0.000 0.501 314 G N 0.668 109.542 108.800 0.123 0.000 2.535 314 G HA2 0.511 4.437 3.960 -0.056 0.000 0.282 314 G HA3 0.511 4.437 3.960 -0.056 0.000 0.282 314 G C 0.616 175.247 174.900 -0.448 0.000 1.350 314 G CA -0.106 44.991 45.100 -0.005 0.000 1.039 314 G HN 1.201 nan 8.290 nan 0.000 0.509 315 G N -0.983 107.320 108.800 -0.827 0.000 2.621 315 G HA2 0.483 4.409 3.960 -0.056 0.000 0.271 315 G HA3 0.483 4.409 3.960 -0.056 0.000 0.271 315 G C -2.305 172.024 174.900 -0.952 0.000 1.236 315 G CA -0.700 43.478 45.100 -1.536 0.000 0.958 315 G HN 0.499 nan 8.290 nan 0.000 0.512 316 P HA 0.045 nan 4.420 nan 0.000 0.268 316 P C 0.295 177.365 177.300 -0.384 0.000 1.208 316 P CA -0.085 62.576 63.100 -0.733 0.000 0.777 316 P CB 0.493 31.517 31.700 -1.127 0.000 0.875 317 N N 0.252 118.814 118.700 -0.229 0.000 2.346 317 N HA 0.147 4.853 4.740 -0.056 0.000 0.225 317 N C -0.623 174.846 175.510 -0.068 0.000 1.144 317 N CA 0.274 53.249 53.050 -0.126 0.000 0.837 317 N CB 0.393 38.820 38.487 -0.100 0.000 1.069 317 N HN 0.105 nan 8.380 nan 0.000 0.487 318 V N 1.730 121.622 119.914 -0.038 0.000 2.808 318 V HA 0.393 4.479 4.120 -0.056 0.000 0.308 318 V C -2.349 173.844 176.094 0.166 0.000 1.099 318 V CA -1.913 60.404 62.300 0.029 0.000 0.920 318 V CB 3.008 34.833 31.823 0.003 0.000 1.014 318 V HN -0.019 nan 8.190 nan 0.000 0.425 319 P HA 0.162 nan 4.420 nan 0.000 0.272 319 P C 0.890 178.089 177.300 -0.169 0.000 1.240 319 P CA 0.106 63.176 63.100 -0.049 0.000 0.791 319 P CB 1.298 32.949 31.700 -0.083 0.000 0.978 320 V N 0.583 120.100 119.914 -0.662 0.000 2.307 320 V HA -0.146 3.940 4.120 -0.056 0.000 0.245 320 V C 1.297 177.032 176.094 -0.598 0.000 1.045 320 V CA 1.646 63.401 62.300 -0.908 0.000 1.024 320 V CB -1.369 29.500 31.823 -1.590 0.000 0.651 320 V HN 0.565 nan 8.190 nan 0.000 0.449 321 H N 1.445 120.345 119.070 -0.283 0.000 2.821 321 H HA 0.288 4.810 4.556 -0.057 0.000 0.262 321 H C -0.415 174.856 175.328 -0.095 0.000 1.402 321 H CA -0.225 55.740 56.048 -0.137 0.000 1.293 321 H CB -0.006 29.699 29.762 -0.096 0.000 1.533 321 H HN 0.211 nan 8.280 nan 0.000 0.528 322 N N 2.783 121.470 118.700 -0.021 0.000 2.678 322 N HA 0.005 4.711 4.740 -0.056 0.000 0.231 322 N C -0.405 175.111 175.510 0.009 0.000 1.038 322 N CA -0.398 52.647 53.050 -0.008 0.000 0.932 322 N CB -0.237 38.237 38.487 -0.021 0.000 1.176 322 N HN 0.519 nan 8.380 nan 0.000 0.511 323 N N 2.662 121.373 118.700 0.020 0.000 2.725 323 N HA -0.212 4.494 4.740 -0.056 0.000 0.251 323 N C 0.548 176.075 175.510 0.028 0.000 1.031 323 N CA 0.824 53.886 53.050 0.021 0.000 0.720 323 N CB -1.020 37.475 38.487 0.013 0.000 0.930 323 N HN 0.849 nan 8.380 nan 0.000 0.543 324 G N -1.100 107.726 108.800 0.043 0.000 2.162 324 G HA2 -0.368 3.558 3.960 -0.056 0.000 0.260 324 G HA3 -0.368 3.558 3.960 -0.056 0.000 0.260 324 G C -0.161 174.765 174.900 0.043 0.000 0.976 324 G CA 0.379 45.510 45.100 0.050 0.000 0.655 324 G HN 0.664 nan 8.290 nan 0.000 0.533 325 N N -0.440 118.276 118.700 0.026 0.000 2.372 325 N HA 0.592 5.299 4.740 -0.056 0.000 0.285 325 N C -0.524 174.966 175.510 -0.034 0.000 1.008 325 N CA -0.843 52.212 53.050 0.009 0.000 0.880 325 N CB 1.315 39.806 38.487 0.006 0.000 1.239 325 N HN 0.214 nan 8.380 nan 0.000 0.484 326 L N 3.079 124.273 121.223 -0.048 0.000 2.261 326 L HA 0.372 4.678 4.340 -0.056 0.000 0.289 326 L C 0.145 176.930 176.870 -0.141 0.000 1.059 326 L CA 0.010 54.757 54.840 -0.154 0.000 0.816 326 L CB 0.475 42.458 42.059 -0.126 0.000 1.191 326 L HN 0.519 nan 8.230 nan 0.000 0.431 327 E N 4.460 124.563 120.200 -0.162 0.000 2.594 327 E HA 0.100 4.416 4.350 -0.056 0.000 0.300 327 E C -0.473 176.091 176.600 -0.060 0.000 1.568 327 E CA 0.052 56.423 56.400 -0.049 0.000 1.811 327 E CB -0.243 29.499 29.700 0.070 0.000 1.458 327 E HN 0.533 nan 8.360 nan 0.000 0.470 328 c N -0.642 117.806 118.600 -0.254 0.000 2.505 328 c HA 0.414 4.950 4.570 -0.056 0.000 0.358 328 c C 0.960 174.788 174.090 -0.438 0.000 1.226 328 c CA -0.531 55.466 56.329 -0.554 0.000 1.900 328 c CB -0.090 41.618 42.510 -1.337 0.000 2.306 328 c HN 0.710 nan 8.230 nan 0.000 0.512 329 F N -1.150 118.905 119.950 0.174 0.000 2.778 329 F HA -0.281 4.212 4.527 -0.057 0.000 0.399 329 F C 0.980 176.840 175.800 0.100 0.000 0.604 329 F CA 1.053 59.149 58.000 0.159 0.000 1.106 329 F CB -2.006 37.039 39.000 0.074 0.000 1.643 329 F HN 0.743 nan 8.300 nan 0.000 0.290 330 A N 0.204 123.132 122.820 0.180 0.000 3.596 330 A HA 0.699 4.985 4.320 -0.056 0.000 0.189 330 A C 1.498 179.139 177.584 0.094 0.000 1.478 330 A CA 0.484 52.598 52.037 0.129 0.000 1.680 330 A CB -0.530 18.527 19.000 0.096 0.000 1.562 330 A HN 0.535 nan 8.150 nan 0.000 0.575 331 S N -0.076 115.673 115.700 0.081 0.000 2.605 331 S HA 0.145 4.581 4.470 -0.056 0.000 0.217 331 S C 0.589 175.212 174.600 0.038 0.000 0.958 331 S CA -0.111 58.157 58.200 0.114 0.000 0.919 331 S CB -0.390 62.941 63.200 0.220 0.000 0.780 331 S HN 0.494 nan 8.310 nan 0.000 0.507 332 N N 1.011 119.676 118.700 -0.060 0.000 1.862 332 N HA 0.318 5.025 4.740 -0.056 0.000 0.179 332 N C -0.658 174.670 175.510 -0.304 0.000 1.263 332 N CA -0.297 52.598 53.050 -0.259 0.000 1.036 332 N CB -0.437 37.889 38.487 -0.268 0.000 1.292 332 N HN 0.391 nan 8.380 nan 0.000 0.382 333 W N 2.335 123.577 121.300 -0.098 0.000 2.266 333 W HA 0.305 4.931 4.660 -0.057 0.000 0.317 333 W C 1.410 177.873 176.519 -0.093 0.000 1.310 333 W CA -0.617 56.680 57.345 -0.079 0.000 1.207 333 W CB 0.728 30.073 29.460 -0.192 0.000 1.199 333 W HN 0.101 nan 8.180 nan 0.000 0.544 334 K N 1.913 122.378 120.400 0.108 0.000 2.137 334 K HA -0.011 4.275 4.320 -0.056 0.000 0.202 334 K C 0.823 177.533 176.600 0.185 0.000 1.052 334 K CA 0.470 56.795 56.287 0.064 0.000 0.961 334 K CB -0.885 31.439 32.500 -0.294 0.000 0.741 334 K HN 0.688 nan 8.250 nan 0.000 0.452 335 c N 2.130 120.822 118.600 0.153 0.000 4.056 335 c HA -0.099 4.437 4.570 -0.056 0.000 0.302 335 c C 1.253 175.298 174.090 -0.075 0.000 1.356 335 c CA 0.256 56.636 56.329 0.086 0.000 2.074 335 c CB -2.665 39.729 42.510 -0.193 0.000 1.328 335 c HN 0.481 nan 8.230 nan 0.000 0.684 336 E N 0.516 120.536 120.200 -0.298 0.000 2.209 336 E HA -0.199 4.117 4.350 -0.056 0.000 0.196 336 E C 1.971 178.424 176.600 -0.245 0.000 0.993 336 E CA 1.662 57.551 56.400 -0.851 0.000 0.819 336 E CB -0.182 29.116 29.700 -0.671 0.000 0.745 336 E HN 0.980 nan 8.360 nan 0.000 0.477 337 H N -0.030 118.986 119.070 -0.090 0.000 2.543 337 H HA 0.061 4.582 4.556 -0.057 0.000 0.286 337 H C 1.314 176.794 175.328 0.253 0.000 1.037 337 H CA 0.953 57.039 56.048 0.063 0.000 1.250 337 H CB -0.028 29.604 29.762 -0.217 0.000 1.373 337 H HN 0.109 nan 8.280 nan 0.000 0.580 338 R N -0.709 119.651 120.500 -0.235 0.000 2.334 338 R HA 0.050 4.356 4.340 -0.056 0.000 0.212 338 R C -0.216 176.334 176.300 0.418 0.000 0.897 338 R CA -0.467 55.613 56.100 -0.032 0.000 1.056 338 R CB 0.253 30.434 30.300 -0.198 0.000 1.046 338 R HN 0.097 nan 8.270 nan 0.000 0.513 339 W N 2.054 123.475 121.300 0.202 0.000 2.264 339 W HA -0.039 4.586 4.660 -0.058 0.000 0.331 339 W C 1.803 178.441 176.519 0.199 0.000 1.364 339 W CA -0.431 57.024 57.345 0.183 0.000 1.253 339 W CB 0.278 29.881 29.460 0.239 0.000 1.215 339 W HN 0.075 nan 8.180 nan 0.000 0.561 340 S N 2.621 118.519 115.700 0.331 0.000 2.374 340 S HA -0.342 4.094 4.470 -0.056 0.000 0.227 340 S C 1.591 176.325 174.600 0.223 0.000 1.037 340 S CA 1.705 60.042 58.200 0.228 0.000 1.024 340 S CB -0.904 62.352 63.200 0.093 0.000 0.861 340 S HN 0.490 nan 8.310 nan 0.000 0.456 341 Y N 1.546 121.959 120.300 0.188 0.000 2.293 341 Y HA 0.175 4.690 4.550 -0.058 0.000 0.291 341 Y C 2.296 178.291 175.900 0.158 0.000 1.137 341 Y CA 0.779 58.970 58.100 0.151 0.000 1.202 341 Y CB -0.402 38.147 38.460 0.149 0.000 0.990 341 Y HN 0.294 nan 8.280 nan 0.000 0.537 342 I N -1.040 119.763 120.570 0.387 0.000 2.277 342 I HA -0.215 3.921 4.170 -0.056 0.000 0.243 342 I C 2.525 178.794 176.117 0.253 0.000 1.094 342 I CA 1.027 62.494 61.300 0.279 0.000 1.393 342 I CB -0.607 37.556 38.000 0.271 0.000 1.078 342 I HN 0.119 nan 8.210 nan 0.000 0.417 343 A N 1.004 124.012 122.820 0.314 0.000 1.972 343 A HA -0.090 4.196 4.320 -0.056 0.000 0.219 343 A C 2.387 180.064 177.584 0.154 0.000 1.169 343 A CA 1.787 53.997 52.037 0.287 0.000 0.635 343 A CB -1.297 17.952 19.000 0.416 0.000 0.810 343 A HN 0.468 nan 8.150 nan 0.000 0.446 344 G N -0.570 108.316 108.800 0.143 0.000 2.408 344 G HA2 0.070 3.996 3.960 -0.056 0.000 0.217 344 G HA3 0.070 3.996 3.960 -0.056 0.000 0.217 344 G C 1.486 176.451 174.900 0.107 0.000 1.150 344 G CA 1.145 46.301 45.100 0.095 0.000 0.776 344 G HN 0.662 nan 8.290 nan 0.000 0.542 345 G N 0.455 109.315 108.800 0.099 0.000 2.422 345 G HA2 -0.125 3.801 3.960 -0.056 0.000 0.218 345 G HA3 -0.125 3.801 3.960 -0.056 0.000 0.218 345 G C 1.749 176.715 174.900 0.111 0.000 1.146 345 G CA 1.161 46.314 45.100 0.088 0.000 0.769 345 G HN 0.310 nan 8.290 nan 0.000 0.547 346 V N 1.168 121.108 119.914 0.042 0.000 2.358 346 V HA -0.158 3.929 4.120 -0.056 0.000 0.246 346 V C 2.472 178.529 176.094 -0.061 0.000 1.047 346 V CA 2.244 64.502 62.300 -0.070 0.000 1.035 346 V CB -0.390 31.240 31.823 -0.322 0.000 0.658 346 V HN 0.427 nan 8.190 nan 0.000 0.452 347 D N -0.422 119.969 120.400 -0.015 0.000 2.117 347 D HA -0.241 4.365 4.640 -0.056 0.000 0.197 347 D C 1.929 178.192 176.300 -0.061 0.000 0.987 347 D CA 1.409 55.398 54.000 -0.019 0.000 0.829 347 D CB -0.203 40.647 40.800 0.083 0.000 0.961 347 D HN 0.398 nan 8.370 nan 0.000 0.460 348 F N 0.846 120.747 119.950 -0.082 0.000 2.102 348 F HA -0.044 4.448 4.527 -0.058 0.000 0.298 348 F C 2.450 178.134 175.800 -0.193 0.000 1.105 348 F CA 1.385 59.323 58.000 -0.103 0.000 1.239 348 F CB -0.164 38.826 39.000 -0.016 0.000 0.991 348 F HN -0.176 nan 8.300 nan 0.000 0.474 349 R N 0.516 121.056 120.500 0.067 0.000 2.081 349 R HA -0.175 4.132 4.340 -0.056 0.000 0.235 349 R C 1.991 178.162 176.300 -0.215 0.000 1.131 349 R CA 2.012 58.078 56.100 -0.057 0.000 0.960 349 R CB -0.555 29.793 30.300 0.080 0.000 0.856 349 R HN 0.461 nan 8.270 nan 0.000 0.436 350 N N -0.034 118.555 118.700 -0.185 0.000 2.166 350 N HA -0.113 4.593 4.740 -0.056 0.000 0.186 350 N C 0.860 176.192 175.510 -0.297 0.000 1.019 350 N CA 0.863 53.798 53.050 -0.192 0.000 0.856 350 N CB -0.028 38.361 38.487 -0.163 0.000 0.993 350 N HN 0.275 nan 8.380 nan 0.000 0.426 351 N N 0.034 118.451 118.700 -0.471 0.000 2.322 351 N HA 0.008 4.714 4.740 -0.056 0.000 0.194 351 N C 0.451 175.635 175.510 -0.544 0.000 1.126 351 N CA 0.672 53.385 53.050 -0.562 0.000 0.845 351 N CB 0.654 38.540 38.487 -1.003 0.000 0.976 351 N HN 0.337 nan 8.380 nan 0.000 0.475 352 T N -4.018 110.170 114.554 -0.610 0.000 3.145 352 T HA 0.342 4.658 4.350 -0.056 0.000 0.281 352 T C 1.379 175.643 174.700 -0.726 0.000 1.003 352 T CA -0.321 61.394 62.100 -0.642 0.000 0.901 352 T CB 0.462 68.823 68.868 -0.846 0.000 1.112 352 T HN 0.002 nan 8.240 nan 0.000 0.535 353 A N 2.507 124.945 122.820 -0.637 0.000 2.248 353 A HA 0.058 4.344 4.320 -0.056 0.000 0.210 353 A C 1.777 179.111 177.584 -0.417 0.000 1.174 353 A CA 1.068 52.694 52.037 -0.685 0.000 0.750 353 A CB -0.505 18.401 19.000 -0.157 0.000 0.780 353 A HN 0.681 nan 8.150 nan 0.000 0.478 354 D N -1.635 118.555 120.400 -0.348 0.000 2.369 354 D HA 0.049 4.656 4.640 -0.056 0.000 0.211 354 D C -0.008 176.194 176.300 -0.164 0.000 1.077 354 D CA -0.088 53.819 54.000 -0.155 0.000 0.842 354 D CB -0.140 40.598 40.800 -0.104 0.000 0.947 354 D HN 0.160 nan 8.370 nan 0.000 0.509 355 N N 0.283 118.771 118.700 -0.352 0.000 2.621 355 N HA 0.082 4.788 4.740 -0.056 0.000 0.271 355 N C -1.387 173.931 175.510 -0.320 0.000 1.181 355 N CA -0.451 52.471 53.050 -0.213 0.000 0.805 355 N CB 0.296 38.696 38.487 -0.145 0.000 1.351 355 N HN 0.028 nan 8.380 nan 0.000 0.539 356 W N 2.314 123.595 121.300 -0.033 0.000 3.391 356 W HA 0.486 5.109 4.660 -0.062 0.000 0.372 356 W C 0.910 177.404 176.519 -0.041 0.000 1.171 356 W CA -0.373 56.949 57.345 -0.039 0.000 1.862 356 W CB 0.241 29.674 29.460 -0.046 0.000 1.048 356 W HN 0.433 nan 8.180 nan 0.000 0.726 357 A N 0.127 123.006 122.820 0.099 0.000 2.306 357 A HA 0.676 4.962 4.320 -0.056 0.000 0.330 357 A C -0.651 176.967 177.584 0.056 0.000 1.146 357 A CA -0.566 51.514 52.037 0.071 0.000 0.827 357 A CB 0.992 20.035 19.000 0.072 0.000 1.178 357 A HN -0.090 nan 8.150 nan 0.000 0.490 358 V N 2.474 122.408 119.914 0.033 0.000 2.364 358 V HA 0.479 4.565 4.120 -0.056 0.000 0.272 358 V C 0.515 176.713 176.094 0.173 0.000 1.036 358 V CA 0.130 62.476 62.300 0.075 0.000 0.880 358 V CB 0.914 32.678 31.823 -0.097 0.000 0.991 358 V HN 1.075 nan 8.190 nan 0.000 0.460 359 T N 1.526 116.227 114.554 0.246 0.000 2.918 359 T HA 0.449 4.765 4.350 -0.056 0.000 0.286 359 T C 0.216 175.104 174.700 0.313 0.000 1.026 359 T CA -0.775 61.466 62.100 0.235 0.000 1.031 359 T CB 1.243 70.221 68.868 0.184 0.000 1.046 359 T HN 0.545 nan 8.240 nan 0.000 0.479 360 N N 1.049 119.924 118.700 0.292 0.000 2.705 360 N HA -0.134 4.572 4.740 -0.056 0.000 0.255 360 N C -0.529 175.227 175.510 0.409 0.000 1.008 360 N CA 0.428 53.673 53.050 0.325 0.000 0.742 360 N CB -0.622 38.050 38.487 0.309 0.000 0.906 360 N HN 0.797 nan 8.380 nan 0.000 0.541 361 W N 0.645 122.098 121.300 0.255 0.000 2.251 361 W HA 0.274 4.967 4.660 0.055 0.000 0.327 361 W C -0.145 176.555 176.519 0.302 0.000 1.361 361 W CA -0.234 57.279 57.345 0.279 0.000 1.234 361 W CB 0.289 29.853 29.460 0.174 0.000 1.212 361 W HN 0.371 nan 8.180 nan 0.000 0.557 362 W N 8.186 129.307 121.300 -0.300 0.000 3.022 362 W HA 0.380 5.031 4.660 -0.015 0.000 0.335 362 W C -1.583 174.755 176.519 -0.302 0.000 1.133 362 W CA -0.594 56.676 57.345 -0.126 0.000 1.219 362 W CB 1.094 30.525 29.460 -0.048 0.000 1.409 362 W HN 0.462 nan 8.180 nan 0.000 0.507 363 D N 1.832 121.432 120.400 -1.333 0.000 2.622 363 D HA 0.221 4.827 4.640 -0.056 0.000 0.255 363 D C -0.362 175.068 176.300 -1.449 0.000 1.246 363 D CA -0.709 52.547 54.000 -1.240 0.000 0.795 363 D CB 1.079 41.689 40.800 -0.318 0.000 1.369 363 D HN 0.278 nan 8.370 nan 0.000 0.425 364 N N 0.247 118.386 118.700 -0.934 0.000 2.295 364 N HA 0.040 4.746 4.740 -0.056 0.000 0.221 364 N C 0.456 175.819 175.510 -0.245 0.000 1.129 364 N CA 0.507 53.278 53.050 -0.465 0.000 0.836 364 N CB -0.363 38.018 38.487 -0.176 0.000 1.040 364 N HN 0.942 nan 8.380 nan 0.000 0.494 365 T N -4.450 109.961 114.554 -0.238 0.000 7.013 365 T HA -0.312 4.004 4.350 -0.056 0.000 0.288 365 T C 0.350 174.975 174.700 -0.125 0.000 2.146 365 T CA 1.653 63.684 62.100 -0.115 0.000 3.498 365 T CB -2.152 66.681 68.868 -0.059 0.000 1.517 365 T HN 0.517 nan 8.240 nan 0.000 1.113 366 N N 0.944 119.532 118.700 -0.187 0.000 2.517 366 N HA 0.385 5.091 4.740 -0.056 0.000 0.121 366 N C -0.124 175.206 175.510 -0.299 0.000 1.776 366 N CA 0.142 53.051 53.050 -0.235 0.000 1.255 366 N CB 0.089 38.473 38.487 -0.172 0.000 0.954 366 N HN 0.160 nan 8.380 nan 0.000 0.414 367 N N 0.550 119.095 118.700 -0.258 0.000 2.320 367 N HA 0.214 4.920 4.740 -0.056 0.000 0.237 367 N C -1.101 174.274 175.510 -0.225 0.000 1.129 367 N CA 0.194 53.068 53.050 -0.295 0.000 0.854 367 N CB 0.650 38.956 38.487 -0.301 0.000 1.083 367 N HN 0.426 nan 8.380 nan 0.000 0.504 368 Q N 0.903 120.598 119.800 -0.174 0.000 2.310 368 Q HA 0.562 4.868 4.340 -0.056 0.000 0.270 368 Q C -0.538 175.393 176.000 -0.116 0.000 1.025 368 Q CA -0.542 55.229 55.803 -0.054 0.000 0.772 368 Q CB 2.423 31.227 28.738 0.110 0.000 1.253 368 Q HN 0.294 nan 8.270 nan 0.000 0.450 369 I N -1.812 118.726 120.570 -0.052 0.000 2.969 369 I HA 0.891 5.027 4.170 -0.056 0.000 0.307 369 I C -0.895 175.195 176.117 -0.045 0.000 1.149 369 I CA -0.843 60.354 61.300 -0.172 0.000 1.008 369 I CB 2.638 40.456 38.000 -0.303 0.000 1.232 369 I HN 0.415 nan 8.210 nan 0.000 0.435 370 S N 2.984 118.591 115.700 -0.155 0.000 2.543 370 S HA 0.844 5.280 4.470 -0.056 0.000 0.273 370 S C -1.309 173.190 174.600 -0.168 0.000 1.152 370 S CA -0.540 57.596 58.200 -0.106 0.000 0.910 370 S CB 1.274 64.553 63.200 0.131 0.000 1.105 370 S HN 0.925 nan 8.310 nan 0.000 0.465 371 F N 0.845 120.551 119.950 -0.408 0.000 2.741 371 F HA 0.915 5.416 4.527 -0.045 0.000 0.313 371 F C -0.196 175.195 175.800 -0.681 0.000 1.153 371 F CA -0.491 57.309 58.000 -0.333 0.000 0.931 371 F CB 0.651 39.653 39.000 0.004 0.000 1.335 371 F HN 0.753 nan 8.300 nan 0.000 0.460 372 G N 0.257 109.004 108.800 -0.089 0.000 2.816 372 G HA2 0.631 4.557 3.960 -0.056 0.000 0.288 372 G HA3 0.631 4.557 3.960 -0.056 0.000 0.288 372 G C -1.257 173.783 174.900 0.233 0.000 1.334 372 G CA -1.249 43.821 45.100 -0.051 0.000 0.978 372 G HN 0.590 nan 8.290 nan 0.000 0.493 373 R N 0.379 120.964 120.500 0.141 0.000 3.026 373 R HA 0.396 4.702 4.340 -0.056 0.000 0.317 373 R C 0.957 177.263 176.300 0.009 0.000 1.278 373 R CA 0.008 56.140 56.100 0.053 0.000 1.407 373 R CB 0.054 30.302 30.300 -0.088 0.000 1.368 373 R HN 1.275 nan 8.270 nan 0.000 0.612 374 G N 1.194 110.036 108.800 0.071 0.000 2.566 374 G HA2 -0.403 3.523 3.960 -0.056 0.000 0.280 374 G HA3 -0.403 3.523 3.960 -0.056 0.000 0.280 374 G C 0.612 175.537 174.900 0.042 0.000 1.225 374 G CA 0.434 45.566 45.100 0.053 0.000 0.966 374 G HN 0.424 nan 8.290 nan 0.000 0.560 375 S N -0.665 115.042 115.700 0.012 0.000 2.631 375 S HA 0.365 4.801 4.470 -0.056 0.000 0.217 375 S C 1.926 176.514 174.600 -0.020 0.000 0.958 375 S CA 1.281 59.484 58.200 0.005 0.000 0.920 375 S CB 0.495 63.701 63.200 0.010 0.000 0.776 375 S HN 0.878 nan 8.310 nan 0.000 0.517 376 S N 0.838 116.501 115.700 -0.062 0.000 2.458 376 S HA 0.498 4.934 4.470 -0.056 0.000 0.223 376 S C 0.978 175.493 174.600 -0.143 0.000 1.019 376 S CA 0.415 58.545 58.200 -0.117 0.000 0.937 376 S CB 0.230 63.304 63.200 -0.210 0.000 0.788 376 S HN 0.875 nan 8.310 nan 0.000 0.511 377 G N -0.867 107.865 108.800 -0.113 0.000 2.466 377 G HA2 0.553 4.479 3.960 -0.056 0.000 0.291 377 G HA3 0.553 4.479 3.960 -0.056 0.000 0.291 377 G C -2.071 172.928 174.900 0.166 0.000 1.460 377 G CA -0.728 44.348 45.100 -0.040 0.000 0.791 377 G HN 0.206 nan 8.290 nan 0.000 0.505 378 H N -1.114 118.054 119.070 0.164 0.000 3.046 378 H HA 0.737 5.260 4.556 -0.056 0.000 0.361 378 H C -0.249 175.019 175.328 -0.101 0.000 1.235 378 H CA -0.559 55.498 56.048 0.014 0.000 1.146 378 H CB 2.050 31.755 29.762 -0.095 0.000 1.859 378 H HN 0.948 nan 8.280 nan 0.000 0.548 379 M N 2.062 121.383 119.600 -0.466 0.000 2.683 379 M HA 0.927 5.373 4.480 -0.056 0.000 0.274 379 M C -1.826 174.238 176.300 -0.394 0.000 1.272 379 M CA -0.664 54.339 55.300 -0.495 0.000 0.833 379 M CB 1.880 33.963 32.600 -0.861 0.000 1.708 379 M HN 0.587 nan 8.290 nan 0.000 0.463 380 A N 1.183 123.849 122.820 -0.257 0.000 2.566 380 A HA 0.885 5.171 4.320 -0.056 0.000 0.297 380 A C -1.706 175.833 177.584 -0.076 0.000 1.059 380 A CA -0.601 51.352 52.037 -0.139 0.000 0.691 380 A CB 1.277 20.239 19.000 -0.064 0.000 1.282 380 A HN 0.935 nan 8.150 nan 0.000 0.401 381 I N 1.693 122.245 120.570 -0.031 0.000 2.545 381 I HA 0.381 4.517 4.170 -0.056 0.000 0.292 381 I C -0.691 175.416 176.117 -0.016 0.000 1.040 381 I CA -0.749 60.552 61.300 0.002 0.000 1.068 381 I CB 2.439 40.466 38.000 0.046 0.000 1.251 381 I HN 0.651 nan 8.210 nan 0.000 0.424 382 N N 5.558 124.246 118.700 -0.020 0.000 2.524 382 N HA 0.253 4.959 4.740 -0.056 0.000 0.261 382 N C -0.416 175.014 175.510 -0.133 0.000 0.998 382 N CA -0.341 52.689 53.050 -0.033 0.000 0.915 382 N CB 1.247 39.751 38.487 0.029 0.000 1.187 382 N HN 0.501 nan 8.380 nan 0.000 0.507 383 K N 1.643 121.894 120.400 -0.249 0.000 2.455 383 K HA 0.184 4.470 4.320 -0.056 0.000 0.206 383 K C -0.354 176.084 176.600 -0.272 0.000 1.027 383 K CA -0.124 55.847 56.287 -0.526 0.000 1.113 383 K CB 0.438 32.547 32.500 -0.652 0.000 0.850 383 K HN 0.569 nan 8.250 nan 0.000 0.503 384 E N 0.822 120.986 120.200 -0.060 0.000 2.330 384 E HA 0.028 4.345 4.350 -0.056 0.000 0.256 384 E C -0.074 176.639 176.600 0.189 0.000 1.146 384 E CA -0.033 56.399 56.400 0.053 0.000 0.945 384 E CB 0.887 30.605 29.700 0.030 0.000 1.182 384 E HN 0.216 nan 8.360 nan 0.000 0.480 385 D N -1.639 118.860 120.400 0.166 0.000 2.463 385 D HA 0.059 4.665 4.640 -0.056 0.000 0.224 385 D C -0.310 176.049 176.300 0.099 0.000 1.174 385 D CA -0.371 53.726 54.000 0.163 0.000 0.829 385 D CB 0.074 40.945 40.800 0.119 0.000 0.993 385 D HN 0.160 nan 8.370 nan 0.000 0.497 386 S N -1.529 114.223 115.700 0.087 0.000 2.548 386 S HA 0.532 4.968 4.470 -0.056 0.000 0.286 386 S C -0.001 174.637 174.600 0.065 0.000 1.098 386 S CA -0.871 57.367 58.200 0.063 0.000 0.930 386 S CB 1.323 64.553 63.200 0.049 0.000 1.070 386 S HN 0.012 nan 8.310 nan 0.000 0.480 387 T N 2.949 117.534 114.554 0.052 0.000 2.933 387 T HA 0.140 4.456 4.350 -0.056 0.000 0.306 387 T C -0.031 174.694 174.700 0.042 0.000 1.045 387 T CA -0.027 62.100 62.100 0.045 0.000 1.143 387 T CB -0.176 68.709 68.868 0.029 0.000 1.003 387 T HN 0.638 nan 8.240 nan 0.000 0.540 388 L N 4.762 126.008 121.223 0.037 0.000 2.268 388 L HA 0.398 4.704 4.340 -0.056 0.000 0.289 388 L C 1.085 177.944 176.870 -0.019 0.000 1.064 388 L CA 0.222 55.081 54.840 0.031 0.000 0.824 388 L CB 0.391 42.475 42.059 0.042 0.000 1.202 388 L HN 0.843 nan 8.230 nan 0.000 0.433 389 T N 1.486 116.021 114.554 -0.032 0.000 3.132 389 T HA 0.555 4.871 4.350 -0.056 0.000 0.274 389 T C 0.635 175.264 174.700 -0.117 0.000 1.011 389 T CA 0.147 62.209 62.100 -0.062 0.000 0.899 389 T CB 0.025 68.874 68.868 -0.032 0.000 1.089 389 T HN 0.676 nan 8.240 nan 0.000 0.543 390 A N 1.564 124.268 122.820 -0.194 0.000 2.483 390 A HA 0.519 4.805 4.320 -0.056 0.000 0.238 390 A C 0.506 177.865 177.584 -0.376 0.000 1.070 390 A CA -0.107 51.733 52.037 -0.327 0.000 0.770 390 A CB -0.065 18.545 19.000 -0.650 0.000 1.008 390 A HN 0.382 nan 8.150 nan 0.000 0.497 391 T N 1.809 116.168 114.554 -0.324 0.000 2.743 391 T HA 0.487 4.803 4.350 -0.056 0.000 0.293 391 T C 0.111 174.590 174.700 -0.368 0.000 0.945 391 T CA -0.046 61.891 62.100 -0.273 0.000 1.030 391 T CB 0.441 69.209 68.868 -0.167 0.000 0.912 391 T HN 1.113 nan 8.240 nan 0.000 0.483 392 V N 1.987 121.690 119.914 -0.352 0.000 2.815 392 V HA 0.756 4.842 4.120 -0.056 0.000 0.314 392 V C -0.582 175.379 176.094 -0.222 0.000 1.064 392 V CA -1.276 60.825 62.300 -0.331 0.000 0.952 392 V CB 1.953 33.583 31.823 -0.322 0.000 1.020 392 V HN 0.625 nan 8.190 nan 0.000 0.439 393 Q N 2.313 122.036 119.800 -0.128 0.000 2.256 393 Q HA 0.670 4.977 4.340 -0.056 0.000 0.254 393 Q C -0.092 175.815 176.000 -0.155 0.000 0.916 393 Q CA 0.409 56.151 55.803 -0.101 0.000 0.932 393 Q CB 1.390 30.126 28.738 -0.004 0.000 1.207 393 Q HN 1.286 nan 8.270 nan 0.000 0.426 394 T N -0.461 113.959 114.554 -0.224 0.000 2.907 394 T HA 0.458 4.774 4.350 -0.056 0.000 0.290 394 T C -0.358 174.302 174.700 -0.067 0.000 1.066 394 T CA -0.761 61.190 62.100 -0.249 0.000 1.012 394 T CB 1.123 69.681 68.868 -0.517 0.000 1.184 394 T HN 0.507 nan 8.240 nan 0.000 0.522 395 D N 0.801 121.202 120.400 0.001 0.000 2.424 395 D HA 0.251 4.857 4.640 -0.056 0.000 0.220 395 D C 0.221 176.521 176.300 0.001 0.000 1.150 395 D CA 0.026 54.035 54.000 0.016 0.000 0.831 395 D CB 0.230 41.058 40.800 0.047 0.000 0.981 395 D HN 0.526 nan 8.370 nan 0.000 0.500 396 M N 0.742 120.320 119.600 -0.036 0.000 2.274 396 M HA 0.403 4.849 4.480 -0.056 0.000 0.344 396 M C 0.512 176.829 176.300 0.028 0.000 1.161 396 M CA -0.614 54.669 55.300 -0.027 0.000 1.126 396 M CB 1.545 34.060 32.600 -0.142 0.000 1.522 396 M HN -0.140 nan 8.290 nan 0.000 0.461 397 A N 2.208 125.088 122.820 0.099 0.000 2.511 397 A HA 0.284 4.570 4.320 -0.056 0.000 0.242 397 A C 0.483 178.168 177.584 0.169 0.000 1.069 397 A CA -0.386 51.718 52.037 0.112 0.000 0.763 397 A CB -0.156 18.908 19.000 0.106 0.000 1.001 397 A HN 0.893 nan 8.150 nan 0.000 0.498 398 S N 1.662 117.417 115.700 0.092 0.000 2.573 398 S HA 0.607 5.043 4.470 -0.056 0.000 0.277 398 S C 0.588 175.232 174.600 0.072 0.000 1.346 398 S CA 0.120 58.373 58.200 0.089 0.000 1.034 398 S CB 0.772 63.990 63.200 0.032 0.000 0.879 398 S HN 2.481 nan 8.310 nan 0.000 0.528 399 G N 1.015 109.858 108.800 0.071 0.000 2.350 399 G HA2 0.265 4.191 3.960 -0.056 0.000 0.282 399 G HA3 0.265 4.191 3.960 -0.056 0.000 0.282 399 G C -2.125 172.738 174.900 -0.062 0.000 1.314 399 G CA -0.999 44.060 45.100 -0.068 0.000 0.915 399 G HN 0.712 nan 8.290 nan 0.000 0.499 400 Q N -0.247 119.422 119.800 -0.219 0.000 2.256 400 Q HA 0.652 4.958 4.340 -0.056 0.000 0.257 400 Q C -1.468 174.348 176.000 -0.307 0.000 0.936 400 Q CA -0.226 55.496 55.803 -0.135 0.000 0.903 400 Q CB 2.075 30.745 28.738 -0.112 0.000 1.263 400 Q HN 0.542 nan 8.270 nan 0.000 0.440 401 Y N -0.699 119.565 120.300 -0.060 0.000 2.512 401 Y HA 0.309 4.827 4.550 -0.053 0.000 0.348 401 Y C -0.211 175.641 175.900 -0.080 0.000 0.990 401 Y CA -0.948 57.105 58.100 -0.078 0.000 1.033 401 Y CB 1.679 40.093 38.460 -0.078 0.000 1.259 401 Y HN 0.540 nan 8.280 nan 0.000 0.461 402 c N 2.350 120.985 118.600 0.058 0.000 2.514 402 c HA 0.165 4.701 4.570 -0.056 0.000 0.392 402 c C 0.599 174.686 174.090 -0.004 0.000 1.294 402 c CA -0.873 55.457 56.329 0.002 0.000 1.957 402 c CB -0.445 42.046 42.510 -0.032 0.000 2.541 402 c HN 0.712 nan 8.230 nan 0.000 0.569 403 N N 2.154 120.843 118.700 -0.019 0.000 2.400 403 N HA 0.033 4.740 4.740 -0.056 0.000 0.267 403 N C 0.947 176.423 175.510 -0.058 0.000 1.208 403 N CA -0.231 52.794 53.050 -0.043 0.000 0.951 403 N CB 0.882 39.334 38.487 -0.058 0.000 1.227 403 N HN 0.630 nan 8.380 nan 0.000 0.488 404 V N 2.154 122.048 119.914 -0.035 0.000 3.241 404 V HA -0.075 4.011 4.120 -0.056 0.000 0.269 404 V C 1.488 177.552 176.094 -0.052 0.000 1.151 404 V CA 0.885 63.179 62.300 -0.009 0.000 1.158 404 V CB -0.591 31.282 31.823 0.084 0.000 0.764 404 V HN 0.391 nan 8.190 nan 0.000 0.508 405 L N 0.103 121.238 121.223 -0.147 0.000 2.341 405 L HA 0.214 4.520 4.340 -0.056 0.000 0.214 405 L C 2.277 178.875 176.870 -0.453 0.000 1.115 405 L CA 1.368 56.014 54.840 -0.323 0.000 0.820 405 L CB -0.684 41.111 42.059 -0.442 0.000 0.944 405 L HN 0.394 nan 8.230 nan 0.000 0.452 406 K N -1.544 118.692 120.400 -0.274 0.000 2.402 406 K HA 0.506 4.792 4.320 -0.056 0.000 0.204 406 K C 0.551 177.096 176.600 -0.092 0.000 1.056 406 K CA 0.315 56.481 56.287 -0.201 0.000 1.069 406 K CB 1.388 33.794 32.500 -0.158 0.000 0.888 406 K HN 0.234 nan 8.250 nan 0.000 0.546 407 G N 1.380 110.142 108.800 -0.064 0.000 2.340 407 G HA2 0.192 4.118 3.960 -0.056 0.000 0.299 407 G HA3 0.192 4.118 3.960 -0.056 0.000 0.299 407 G C -1.966 172.928 174.900 -0.010 0.000 1.291 407 G CA -0.786 44.298 45.100 -0.025 0.000 0.841 407 G HN 0.105 nan 8.290 nan 0.000 0.500 408 E N -1.367 118.832 120.200 -0.001 0.000 2.446 408 E HA 0.661 4.977 4.350 -0.056 0.000 0.276 408 E C -1.494 175.102 176.600 -0.006 0.000 0.969 408 E CA -1.043 55.359 56.400 0.004 0.000 0.800 408 E CB 2.401 32.116 29.700 0.024 0.000 1.341 408 E HN 0.610 nan 8.360 nan 0.000 0.460 409 L N 2.014 123.231 121.223 -0.010 0.000 2.380 409 L HA 0.256 4.562 4.340 -0.056 0.000 0.273 409 L C -0.026 176.839 176.870 -0.008 0.000 1.138 409 L CA 0.163 54.992 54.840 -0.019 0.000 0.832 409 L CB 1.199 43.240 42.059 -0.029 0.000 1.124 409 L HN 0.736 nan 8.230 nan 0.000 0.454 410 S N 3.571 119.264 115.700 -0.012 0.000 2.600 410 S HA 0.395 4.831 4.470 -0.056 0.000 0.265 410 S C 1.340 175.936 174.600 -0.007 0.000 1.325 410 S CA -0.215 57.981 58.200 -0.006 0.000 1.002 410 S CB 0.984 64.179 63.200 -0.009 0.000 0.921 410 S HN 0.929 nan 8.310 nan 0.000 0.554 411 A N 1.495 124.314 122.820 -0.002 0.000 1.917 411 A HA -0.179 4.108 4.320 -0.056 0.000 0.219 411 A C 1.741 179.320 177.584 -0.008 0.000 1.182 411 A CA 1.857 53.893 52.037 -0.002 0.000 0.633 411 A CB -1.139 17.861 19.000 0.001 0.000 0.819 411 A HN 0.987 nan 8.150 nan 0.000 0.448 412 D N -1.385 119.009 120.400 -0.010 0.000 2.349 412 D HA 0.303 4.909 4.640 -0.056 0.000 0.224 412 D C 0.801 177.088 176.300 -0.022 0.000 1.029 412 D CA 0.798 54.790 54.000 -0.015 0.000 0.879 412 D CB -0.571 40.221 40.800 -0.013 0.000 0.906 412 D HN 1.062 nan 8.370 nan 0.000 0.528 413 A N -0.198 122.608 122.820 -0.024 0.000 2.826 413 A HA -0.303 3.983 4.320 -0.056 0.000 0.274 413 A C 1.316 178.873 177.584 -0.045 0.000 1.443 413 A CA 1.529 53.544 52.037 -0.037 0.000 0.833 413 A CB -2.359 16.616 19.000 -0.042 0.000 1.023 413 A HN 0.257 nan 8.150 nan 0.000 0.600 414 K N -0.024 120.354 120.400 -0.036 0.000 2.352 414 K HA 0.224 4.510 4.320 -0.056 0.000 0.194 414 K C 0.799 177.377 176.600 -0.037 0.000 1.038 414 K CA 1.117 57.382 56.287 -0.037 0.000 1.023 414 K CB 0.380 32.863 32.500 -0.028 0.000 0.840 414 K HN 1.145 nan 8.250 nan 0.000 0.519 415 S N -2.093 113.587 115.700 -0.033 0.000 2.625 415 S HA 0.573 5.009 4.470 -0.056 0.000 0.271 415 S C -0.704 173.880 174.600 -0.028 0.000 1.161 415 S CA -1.184 56.998 58.200 -0.030 0.000 0.820 415 S CB 1.253 64.441 63.200 -0.021 0.000 1.137 415 S HN 0.002 nan 8.310 nan 0.000 0.470 416 c N 1.368 119.953 118.600 -0.025 0.000 2.595 416 c HA 0.814 5.350 4.570 -0.056 0.000 0.338 416 c C 1.977 176.058 174.090 -0.015 0.000 1.219 416 c CA 0.032 56.348 56.329 -0.022 0.000 1.811 416 c CB 1.626 44.121 42.510 -0.024 0.000 2.313 416 c HN 1.105 nan 8.230 nan 0.000 0.499 417 S N 0.069 115.762 115.700 -0.011 0.000 2.503 417 S HA 0.286 4.722 4.470 -0.056 0.000 0.215 417 S C 0.640 175.233 174.600 -0.012 0.000 1.003 417 S CA 0.389 58.585 58.200 -0.007 0.000 0.910 417 S CB 0.044 63.245 63.200 0.001 0.000 0.790 417 S HN 1.050 nan 8.310 nan 0.000 0.514 418 G N 1.415 110.203 108.800 -0.019 0.000 3.175 418 G HA2 0.554 4.481 3.960 -0.056 0.000 0.255 418 G HA3 0.554 4.481 3.960 -0.056 0.000 0.255 418 G C -0.876 174.011 174.900 -0.023 0.000 1.352 418 G CA -0.944 44.141 45.100 -0.025 0.000 1.037 418 G HN 0.490 nan 8.290 nan 0.000 0.556 419 E N -1.038 119.147 120.200 -0.025 0.000 2.418 419 E HA 0.316 4.632 4.350 -0.056 0.000 0.261 419 E C -0.767 175.824 176.600 -0.015 0.000 1.070 419 E CA -0.448 55.941 56.400 -0.018 0.000 0.931 419 E CB 1.173 30.863 29.700 -0.016 0.000 0.954 419 E HN 0.077 nan 8.360 nan 0.000 0.439 420 V N 3.191 123.100 119.914 -0.009 0.000 2.472 420 V HA 0.260 4.346 4.120 -0.056 0.000 0.290 420 V C 0.021 176.122 176.094 0.011 0.000 1.037 420 V CA -0.854 61.447 62.300 0.002 0.000 0.908 420 V CB 1.317 33.137 31.823 -0.006 0.000 0.985 420 V HN 0.604 nan 8.190 nan 0.000 0.454 421 I N 3.058 123.652 120.570 0.039 0.000 2.412 421 I HA 0.433 4.569 4.170 -0.056 0.000 0.296 421 I C 0.275 176.443 176.117 0.084 0.000 0.987 421 I CA -0.148 61.173 61.300 0.035 0.000 1.180 421 I CB 1.828 39.836 38.000 0.012 0.000 1.340 421 I HN 0.531 nan 8.210 nan 0.000 0.455 422 T N 5.313 119.893 114.554 0.043 0.000 2.779 422 T HA 0.459 4.775 4.350 -0.056 0.000 0.280 422 T C -0.069 174.655 174.700 0.039 0.000 0.987 422 T CA -0.399 61.736 62.100 0.059 0.000 0.966 422 T CB 1.689 70.566 68.868 0.015 0.000 0.933 422 T HN 0.229 nan 8.240 nan 0.000 0.442 423 V N 5.699 125.673 119.914 0.100 0.000 2.333 423 V HA 0.266 4.352 4.120 -0.056 0.000 0.274 423 V C 0.587 176.697 176.094 0.027 0.000 1.028 423 V CA -1.110 61.211 62.300 0.035 0.000 0.851 423 V CB 0.641 32.512 31.823 0.080 0.000 1.000 423 V HN 0.779 nan 8.190 nan 0.000 0.456 424 N N 2.718 121.409 118.700 -0.016 0.000 2.297 424 N HA -0.009 4.697 4.740 -0.056 0.000 0.232 424 N C 1.658 177.162 175.510 -0.010 0.000 1.311 424 N CA 0.578 53.617 53.050 -0.017 0.000 0.897 424 N CB 0.646 39.113 38.487 -0.034 0.000 1.137 424 N HN 0.763 nan 8.380 nan 0.000 0.449 425 S N -0.472 115.222 115.700 -0.010 0.000 2.442 425 S HA -0.180 4.256 4.470 -0.056 0.000 0.236 425 S C 0.796 175.391 174.600 -0.009 0.000 1.007 425 S CA 1.263 59.459 58.200 -0.007 0.000 0.965 425 S CB -0.242 62.953 63.200 -0.008 0.000 0.773 425 S HN 0.701 nan 8.310 nan 0.000 0.504 426 D N 0.071 120.461 120.400 -0.017 0.000 2.328 426 D HA 0.291 4.897 4.640 -0.056 0.000 0.221 426 D C 1.390 177.673 176.300 -0.029 0.000 1.072 426 D CA 0.479 54.468 54.000 -0.019 0.000 0.850 426 D CB -0.559 40.228 40.800 -0.021 0.000 0.922 426 D HN 0.558 nan 8.370 nan 0.000 0.516 427 G N 0.281 109.060 108.800 -0.034 0.000 2.199 427 G HA2 -0.294 3.632 3.960 -0.056 0.000 0.254 427 G HA3 -0.294 3.632 3.960 -0.056 0.000 0.254 427 G C 0.568 175.404 174.900 -0.105 0.000 0.982 427 G CA 0.629 45.695 45.100 -0.057 0.000 0.632 427 G HN 0.799 nan 8.290 nan 0.000 0.529 428 T N -0.870 113.626 114.554 -0.097 0.000 2.849 428 T HA 0.711 5.027 4.350 -0.056 0.000 0.284 428 T C 0.236 174.849 174.700 -0.145 0.000 1.004 428 T CA -0.414 61.605 62.100 -0.134 0.000 1.021 428 T CB 2.042 70.846 68.868 -0.108 0.000 1.013 428 T HN 0.595 nan 8.240 nan 0.000 0.527 429 I N 1.900 122.360 120.570 -0.183 0.000 2.498 429 I HA 0.300 4.436 4.170 -0.056 0.000 0.290 429 I C -0.349 175.673 176.117 -0.157 0.000 1.032 429 I CA -1.092 60.111 61.300 -0.161 0.000 1.073 429 I CB 1.910 39.795 38.000 -0.192 0.000 1.251 429 I HN 0.634 nan 8.210 nan 0.000 0.426 430 N N 7.844 126.473 118.700 -0.118 0.000 2.602 430 N HA 0.345 5.051 4.740 -0.056 0.000 0.238 430 N C -0.398 175.047 175.510 -0.107 0.000 1.084 430 N CA -0.309 52.672 53.050 -0.114 0.000 0.952 430 N CB 1.006 39.445 38.487 -0.080 0.000 1.244 430 N HN 0.428 nan 8.380 nan 0.000 0.512 431 L N 1.606 122.746 121.223 -0.139 0.000 2.483 431 L HA 0.057 4.363 4.340 -0.056 0.000 0.275 431 L C 0.994 177.818 176.870 -0.076 0.000 1.220 431 L CA 0.241 55.013 54.840 -0.114 0.000 0.833 431 L CB 0.140 42.108 42.059 -0.151 0.000 1.102 431 L HN 0.424 nan 8.230 nan 0.000 0.490 432 N N 2.609 121.280 118.700 -0.048 0.000 2.732 432 N HA 0.338 5.044 4.740 -0.056 0.000 0.235 432 N C -1.328 174.178 175.510 -0.007 0.000 1.466 432 N CA -0.188 52.846 53.050 -0.025 0.000 0.751 432 N CB 0.327 38.801 38.487 -0.022 0.000 1.317 432 N HN 0.440 nan 8.380 nan 0.000 0.525 433 I N 0.821 121.391 120.570 0.001 0.000 2.355 433 I HA 0.471 4.607 4.170 -0.056 0.000 0.288 433 I C 1.362 177.507 176.117 0.047 0.000 0.999 433 I CA -0.997 60.318 61.300 0.025 0.000 1.163 433 I CB 1.710 39.723 38.000 0.022 0.000 1.316 433 I HN 0.253 nan 8.210 nan 0.000 0.454 434 G N 4.153 112.990 108.800 0.062 0.000 2.716 434 G HA2 0.416 4.342 3.960 -0.056 0.000 0.251 434 G HA3 0.416 4.342 3.960 -0.056 0.000 0.251 434 G C 0.197 175.166 174.900 0.115 0.000 1.224 434 G CA -0.415 44.732 45.100 0.077 0.000 0.891 434 G HN 0.798 nan 8.290 nan 0.000 0.561 435 A N -0.670 122.235 122.820 0.142 0.000 2.540 435 A HA 0.377 4.663 4.320 -0.056 0.000 0.239 435 A C -0.001 177.808 177.584 0.376 0.000 1.061 435 A CA 0.295 52.480 52.037 0.247 0.000 0.758 435 A CB -0.593 18.556 19.000 0.248 0.000 0.991 435 A HN 1.217 nan 8.150 nan 0.000 0.502 436 W N 0.389 121.702 121.300 0.021 0.000 5.963 436 W HA -0.123 4.509 4.660 -0.047 0.000 0.400 436 W C 0.010 176.544 176.519 0.026 0.000 1.530 436 W CA 1.283 58.641 57.345 0.023 0.000 1.004 436 W CB -1.384 28.080 29.460 0.007 0.000 2.706 436 W HN 0.924 nan 8.180 nan 0.000 1.495 437 D N -1.081 119.419 120.400 0.166 0.000 2.652 437 D HA 0.885 5.491 4.640 -0.056 0.000 0.285 437 D C -0.425 175.966 176.300 0.152 0.000 1.173 437 D CA -0.002 54.106 54.000 0.180 0.000 0.981 437 D CB 1.892 42.797 40.800 0.175 0.000 1.440 437 D HN 0.058 nan 8.370 nan 0.000 0.485 438 A N -0.174 122.770 122.820 0.207 0.000 2.581 438 A HA 0.775 5.062 4.320 -0.056 0.000 0.290 438 A C -1.635 175.979 177.584 0.050 0.000 1.119 438 A CA -0.530 51.577 52.037 0.116 0.000 0.670 438 A CB 1.361 20.444 19.000 0.138 0.000 1.280 438 A HN 0.579 nan 8.150 nan 0.000 0.425 439 M N -0.943 118.636 119.600 -0.035 0.000 2.520 439 M HA 0.927 5.373 4.480 -0.056 0.000 0.283 439 M C -0.851 175.356 176.300 -0.156 0.000 1.237 439 M CA -0.310 54.941 55.300 -0.082 0.000 0.885 439 M CB 1.825 34.389 32.600 -0.060 0.000 1.727 439 M HN 2.184 nan 8.290 nan 0.000 0.468 440 A N 3.192 125.921 122.820 -0.152 0.000 2.459 440 A HA 0.903 5.189 4.320 -0.056 0.000 0.296 440 A C -1.224 176.363 177.584 0.006 0.000 1.039 440 A CA -0.666 51.251 52.037 -0.200 0.000 0.698 440 A CB 1.126 19.880 19.000 -0.410 0.000 1.261 440 A HN 1.609 nan 8.150 nan 0.000 0.405 441 I N -0.114 120.524 120.570 0.113 0.000 2.769 441 I HA 0.930 5.066 4.170 -0.056 0.000 0.298 441 I C -0.768 175.438 176.117 0.148 0.000 1.128 441 I CA -0.922 60.407 61.300 0.048 0.000 1.031 441 I CB 2.431 40.336 38.000 -0.158 0.000 1.235 441 I HN 0.940 nan 8.210 nan 0.000 0.423 442 H N 2.030 121.134 119.070 0.058 0.000 2.985 442 H HA 0.445 4.967 4.556 -0.057 0.000 0.360 442 H C -0.101 175.272 175.328 0.075 0.000 1.221 442 H CA -0.949 55.074 56.048 -0.043 0.000 1.121 442 H CB 1.362 31.016 29.762 -0.179 0.000 1.854 442 H HN 0.680 nan 8.280 nan 0.000 0.551 443 K N 0.446 120.977 120.400 0.219 0.000 2.281 443 K HA -0.115 4.172 4.320 -0.056 0.000 0.203 443 K C -0.072 176.650 176.600 0.202 0.000 1.046 443 K CA 1.493 57.918 56.287 0.230 0.000 0.938 443 K CB -0.106 32.464 32.500 0.117 0.000 0.737 443 K HN 0.425 nan 8.250 nan 0.000 0.458 444 N N 0.572 119.477 118.700 0.342 0.000 2.268 444 N HA 0.103 4.809 4.740 -0.056 0.000 0.204 444 N C -0.339 175.227 175.510 0.094 0.000 1.124 444 N CA 0.421 53.608 53.050 0.227 0.000 0.838 444 N CB 1.387 40.011 38.487 0.227 0.000 0.994 444 N HN 0.357 nan 8.380 nan 0.000 0.489 445 A N 0.336 123.075 122.820 -0.135 0.000 2.795 445 A HA 0.184 4.470 4.320 -0.056 0.000 0.282 445 A C 0.160 177.684 177.584 -0.100 0.000 0.964 445 A CA -0.454 51.463 52.037 -0.199 0.000 1.045 445 A CB 0.303 19.014 19.000 -0.482 0.000 1.174 445 A HN -0.007 nan 8.150 nan 0.000 0.493 446 K N 0.932 121.253 120.400 -0.131 0.000 2.159 446 K HA 0.651 4.937 4.320 -0.056 0.000 0.266 446 K C -0.703 175.737 176.600 -0.265 0.000 0.975 446 K CA -0.582 55.481 56.287 -0.373 0.000 0.865 446 K CB 0.782 32.997 32.500 -0.476 0.000 1.087 446 K HN 0.438 nan 8.250 nan 0.000 0.446 447 L N 3.675 124.727 121.223 -0.284 0.000 2.426 447 L HA 0.119 4.425 4.340 -0.056 0.000 0.271 447 L C 0.957 177.730 176.870 -0.161 0.000 1.169 447 L CA -0.098 54.637 54.840 -0.175 0.000 0.836 447 L CB 0.590 42.562 42.059 -0.144 0.000 1.112 447 L HN 0.773 nan 8.230 nan 0.000 0.465 448 N N 0.000 118.635 118.700 -0.108 0.000 1.763 448 N HA 0.000 4.706 4.740 -0.056 0.000 0.220 448 N CA 0.000 52.997 53.050 -0.088 0.000 0.885 448 N CB 0.000 38.448 38.487 -0.064 0.000 1.341 448 N HN 0.000 nan 8.380 nan 0.000 0.667