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 3mcl_1_L DATA FIRST_RESID 1 DATA SEQUENCE QIVLTQSPAI MSASPGEKVT MTcSASSSVS YMHWYQQKSG TSPKRWIYDS DATA SEQUENCE SRLASGVPSR FSGGGSGTSY SLTISNMEAE DAATYFcQNW RSSPTFGAGT DATA SEQUENCE KLELKRTVAA PSVFIFPPSD EQLKSGTASV VcLLNNFYPR EAKVQWKVDN DATA SEQUENCE ALQSGNSQES VTEQDSKDST YSLSSTLTLS KADYEKHKVY AcEVTHQGLS DATA SEQUENCE SPVTKSFNR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.000 176.000 -0.001 0.000 1.003 1 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 1 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 2 I N 1.638 122.203 120.570 -0.008 0.000 2.436 2 I HA 0.440 4.523 4.170 -0.145 0.000 0.289 2 I C -0.057 176.044 176.117 -0.026 0.000 1.083 2 I CA -0.611 60.677 61.300 -0.020 0.000 1.372 2 I CB 0.954 38.932 38.000 -0.038 0.000 1.408 2 I HN 0.493 nan 8.210 nan 0.000 0.516 3 V N 7.799 127.703 119.914 -0.017 0.000 2.532 3 V HA 0.402 4.435 4.120 -0.145 0.000 0.295 3 V C 0.131 176.212 176.094 -0.021 0.000 1.041 3 V CA -0.670 61.622 62.300 -0.013 0.000 0.926 3 V CB 1.824 33.648 31.823 0.003 0.000 0.992 3 V HN 0.462 nan 8.190 nan 0.000 0.457 4 L N 3.856 125.064 121.223 -0.026 0.000 2.296 4 L HA 0.566 4.819 4.340 -0.145 0.000 0.286 4 L C -0.077 176.798 176.870 0.008 0.000 1.023 4 L CA -0.173 54.649 54.840 -0.030 0.000 0.812 4 L CB 1.714 43.725 42.059 -0.081 0.000 1.223 4 L HN 0.585 nan 8.230 nan 0.000 0.421 5 T N 2.610 117.177 114.554 0.022 0.000 2.791 5 T HA 0.316 4.579 4.350 -0.145 0.000 0.288 5 T C -0.322 174.415 174.700 0.062 0.000 0.999 5 T CA -0.559 61.566 62.100 0.043 0.000 0.952 5 T CB 1.279 70.171 68.868 0.040 0.000 0.938 5 T HN 0.472 nan 8.240 nan 0.000 0.444 6 Q N 2.179 122.025 119.800 0.077 0.000 2.256 6 Q HA 0.588 4.841 4.340 -0.145 0.000 0.254 6 Q C -0.150 175.908 176.000 0.097 0.000 0.916 6 Q CA -0.611 55.258 55.803 0.110 0.000 0.932 6 Q CB 1.251 30.067 28.738 0.130 0.000 1.207 6 Q HN 0.779 nan 8.270 nan 0.000 0.426 7 S N 1.882 117.646 115.700 0.106 0.000 2.541 7 S HA 0.729 5.112 4.470 -0.145 0.000 0.280 7 S C -2.818 171.829 174.600 0.077 0.000 1.112 7 S CA -1.670 56.577 58.200 0.079 0.000 0.925 7 S CB 1.917 65.155 63.200 0.063 0.000 1.067 7 S HN 0.243 nan 8.310 nan 0.000 0.479 8 P HA 0.417 nan 4.420 nan 0.000 0.276 8 P C 0.667 177.999 177.300 0.053 0.000 1.252 8 P CA -0.551 62.578 63.100 0.048 0.000 0.802 8 P CB 0.477 32.199 31.700 0.037 0.000 1.035 9 A N 1.351 124.199 122.820 0.046 0.000 1.969 9 A HA 0.023 4.256 4.320 -0.145 0.000 0.218 9 A C 0.904 178.510 177.584 0.036 0.000 1.169 9 A CA 1.373 53.435 52.037 0.042 0.000 0.635 9 A CB -0.762 18.261 19.000 0.038 0.000 0.810 9 A HN 0.518 nan 8.150 nan 0.000 0.445 10 I N -0.029 120.564 120.570 0.038 0.000 2.569 10 I HA 0.451 4.534 4.170 -0.145 0.000 0.290 10 I C -0.589 175.554 176.117 0.043 0.000 1.088 10 I CA -0.470 60.854 61.300 0.040 0.000 1.047 10 I CB 2.052 40.075 38.000 0.037 0.000 1.237 10 I HN 0.416 nan 8.210 nan 0.000 0.421 11 M N 3.640 123.270 119.600 0.051 0.000 2.531 11 M HA 0.735 5.128 4.480 -0.145 0.000 0.286 11 M C -1.308 175.029 176.300 0.060 0.000 1.232 11 M CA -0.529 54.799 55.300 0.046 0.000 0.877 11 M CB 2.483 35.102 32.600 0.031 0.000 1.726 11 M HN 0.455 nan 8.290 nan 0.000 0.463 12 S N 1.148 116.884 115.700 0.060 0.000 2.521 12 S HA 0.976 5.359 4.470 -0.145 0.000 0.295 12 S C -0.907 173.723 174.600 0.051 0.000 1.098 12 S CA -0.556 57.691 58.200 0.078 0.000 0.999 12 S CB 1.952 65.223 63.200 0.118 0.000 1.034 12 S HN 1.194 nan 8.310 nan 0.000 0.483 13 A N 2.211 125.053 122.820 0.036 0.000 2.393 13 A HA 0.811 5.044 4.320 -0.145 0.000 0.306 13 A C 0.037 177.619 177.584 -0.005 0.000 1.050 13 A CA -0.810 51.231 52.037 0.007 0.000 0.724 13 A CB 1.363 20.352 19.000 -0.017 0.000 1.248 13 A HN 0.840 nan 8.150 nan 0.000 0.424 14 S N 2.554 118.247 115.700 -0.011 0.000 2.573 14 S HA 0.361 4.744 4.470 -0.145 0.000 0.277 14 S C -2.387 172.188 174.600 -0.040 0.000 1.346 14 S CA -0.439 57.746 58.200 -0.026 0.000 1.034 14 S CB -0.065 63.123 63.200 -0.019 0.000 0.879 14 S HN 0.589 nan 8.310 nan 0.000 0.528 15 P HA 0.160 nan 4.420 nan 0.000 0.265 15 P C 0.970 178.243 177.300 -0.045 0.000 1.193 15 P CA 0.930 64.000 63.100 -0.049 0.000 0.765 15 P CB 0.070 31.740 31.700 -0.050 0.000 0.823 16 G N 1.158 109.927 108.800 -0.051 0.000 2.184 16 G HA2 -0.281 3.592 3.960 -0.145 0.000 0.264 16 G HA3 -0.281 3.592 3.960 -0.145 0.000 0.264 16 G C 0.298 175.164 174.900 -0.057 0.000 0.975 16 G CA 0.286 45.354 45.100 -0.052 0.000 0.642 16 G HN 0.636 nan 8.290 nan 0.000 0.536 17 E N 0.858 121.024 120.200 -0.057 0.000 2.383 17 E HA 0.479 4.742 4.350 -0.145 0.000 0.264 17 E C 0.587 177.139 176.600 -0.080 0.000 1.050 17 E CA -0.355 56.010 56.400 -0.058 0.000 0.896 17 E CB 0.427 30.100 29.700 -0.046 0.000 0.982 17 E HN 0.354 nan 8.360 nan 0.000 0.424 18 K N 3.199 123.553 120.400 -0.077 0.000 2.276 18 K HA 0.300 4.533 4.320 -0.145 0.000 0.285 18 K C -1.357 175.186 176.600 -0.095 0.000 1.062 18 K CA -0.581 55.649 56.287 -0.095 0.000 0.918 18 K CB 0.518 32.969 32.500 -0.081 0.000 1.055 18 K HN 0.316 nan 8.250 nan 0.000 0.477 19 V N 3.573 123.411 119.914 -0.126 0.000 2.495 19 V HA 0.347 4.380 4.120 -0.145 0.000 0.298 19 V C -0.473 175.537 176.094 -0.140 0.000 1.031 19 V CA -0.822 61.406 62.300 -0.120 0.000 0.871 19 V CB 1.868 33.608 31.823 -0.138 0.000 0.988 19 V HN 0.836 nan 8.190 nan 0.000 0.432 20 T N 6.363 120.853 114.554 -0.106 0.000 2.812 20 T HA 0.650 4.913 4.350 -0.145 0.000 0.282 20 T C -0.337 174.313 174.700 -0.082 0.000 0.990 20 T CA -0.477 61.557 62.100 -0.109 0.000 0.960 20 T CB 1.277 70.100 68.868 -0.075 0.000 0.948 20 T HN 0.751 nan 8.240 nan 0.000 0.438 21 M N 1.165 120.700 119.600 -0.109 0.000 2.456 21 M HA 0.771 5.164 4.480 -0.145 0.000 0.324 21 M C -0.875 175.471 176.300 0.077 0.000 1.124 21 M CA -0.632 54.657 55.300 -0.020 0.000 0.959 21 M CB 1.812 34.398 32.600 -0.024 0.000 1.692 21 M HN 0.277 nan 8.290 nan 0.000 0.444 22 T N 1.460 116.118 114.554 0.173 0.000 2.912 22 T HA 0.539 4.802 4.350 -0.145 0.000 0.288 22 T C -1.369 173.526 174.700 0.326 0.000 1.030 22 T CA -0.596 61.650 62.100 0.243 0.000 1.020 22 T CB 1.654 70.602 68.868 0.135 0.000 1.056 22 T HN 0.849 nan 8.240 nan 0.000 0.480 23 c N 3.002 121.810 118.600 0.346 0.000 2.407 23 c HA 0.747 5.230 4.570 -0.145 0.000 0.328 23 c C 0.162 174.341 174.090 0.148 0.000 1.137 23 c CA -0.553 55.888 56.329 0.186 0.000 1.390 23 c CB -0.604 41.903 42.510 -0.004 0.000 1.989 23 c HN 0.880 nan 8.230 nan 0.000 0.432 24 S N 4.347 120.105 115.700 0.096 0.000 2.489 24 S HA 0.831 5.214 4.470 -0.145 0.000 0.291 24 S C -0.101 174.526 174.600 0.045 0.000 1.151 24 S CA -0.096 58.152 58.200 0.080 0.000 1.082 24 S CB 1.175 64.412 63.200 0.062 0.000 1.019 24 S HN 1.362 nan 8.310 nan 0.000 0.492 25 A N 2.961 125.810 122.820 0.048 0.000 2.330 25 A HA 0.574 4.807 4.320 -0.145 0.000 0.327 25 A C 1.073 178.666 177.584 0.015 0.000 1.155 25 A CA -0.251 51.794 52.037 0.013 0.000 0.803 25 A CB 0.947 19.951 19.000 0.006 0.000 1.208 25 A HN 1.300 nan 8.150 nan 0.000 0.477 26 S N 1.034 116.737 115.700 0.004 0.000 2.469 26 S HA 0.060 4.443 4.470 -0.145 0.000 0.238 26 S C 0.844 175.449 174.600 0.007 0.000 0.998 26 S CA 1.193 59.398 58.200 0.007 0.000 0.957 26 S CB -0.217 62.986 63.200 0.004 0.000 0.764 26 S HN 1.082 nan 8.310 nan 0.000 0.514 27 S N -0.216 115.487 115.700 0.004 0.000 2.607 27 S HA 0.562 4.945 4.470 -0.145 0.000 0.273 27 S C -0.661 173.946 174.600 0.011 0.000 1.148 27 S CA -0.532 57.672 58.200 0.007 0.000 0.833 27 S CB 1.765 64.967 63.200 0.003 0.000 1.130 27 S HN 0.357 nan 8.310 nan 0.000 0.470 28 S N 1.433 117.145 115.700 0.020 0.000 2.552 28 S HA 0.395 4.778 4.470 -0.145 0.000 0.289 28 S C -0.094 174.520 174.600 0.023 0.000 1.304 28 S CA 0.171 58.394 58.200 0.037 0.000 1.063 28 S CB -0.692 62.530 63.200 0.037 0.000 0.848 28 S HN 1.253 nan 8.310 nan 0.000 0.499 29 V N 2.568 122.511 119.914 0.048 0.000 3.001 29 V HA 0.776 4.809 4.120 -0.145 0.000 0.314 29 V C 0.575 176.691 176.094 0.036 0.000 1.099 29 V CA -0.060 62.208 62.300 -0.052 0.000 0.989 29 V CB 1.640 33.315 31.823 -0.248 0.000 1.040 29 V HN 0.946 nan 8.190 nan 0.000 0.434 30 S N 0.757 116.424 115.700 -0.055 0.000 2.517 30 S HA 0.348 4.731 4.470 -0.145 0.000 0.214 30 S C 0.227 174.940 174.600 0.189 0.000 0.991 30 S CA 0.559 58.836 58.200 0.128 0.000 0.906 30 S CB -0.524 62.778 63.200 0.170 0.000 0.789 30 S HN 1.631 nan 8.310 nan 0.000 0.513 31 Y N -1.641 118.528 120.300 -0.218 0.000 2.689 31 Y HA 0.819 5.279 4.550 -0.150 0.000 0.333 31 Y C -1.275 174.137 175.900 -0.813 0.000 1.208 31 Y CA -1.817 56.068 58.100 -0.359 0.000 1.055 31 Y CB 0.891 39.222 38.460 -0.215 0.000 1.304 31 Y HN 0.029 nan 8.280 nan 0.000 0.455 32 M N 2.288 121.584 119.600 -0.508 0.000 2.378 32 M HA 0.477 4.870 4.480 -0.145 0.000 0.289 32 M C -2.024 174.119 176.300 -0.263 0.000 1.136 32 M CA -0.500 54.430 55.300 -0.616 0.000 0.917 32 M CB 1.678 33.869 32.600 -0.681 0.000 1.669 32 M HN 0.820 nan 8.290 nan 0.000 0.461 33 H N 1.857 120.794 119.070 -0.221 0.000 2.502 33 H HA 0.587 5.054 4.556 -0.149 0.000 0.338 33 H C -1.489 173.581 175.328 -0.430 0.000 1.155 33 H CA -0.222 55.714 56.048 -0.186 0.000 1.237 33 H CB 0.917 30.563 29.762 -0.193 0.000 1.534 33 H HN 0.727 nan 8.280 nan 0.000 0.523 34 W N 1.531 122.776 121.300 -0.093 0.000 2.883 34 W HA 0.407 4.957 4.660 -0.184 0.000 0.335 34 W C -1.126 175.283 176.519 -0.182 0.000 1.083 34 W CA -0.597 56.744 57.345 -0.007 0.000 1.233 34 W CB 0.984 30.554 29.460 0.183 0.000 1.412 34 W HN 0.395 nan 8.180 nan 0.000 0.490 35 Y N 1.159 121.793 120.300 0.556 0.000 2.446 35 Y HA 0.422 4.857 4.550 -0.192 0.000 0.345 35 Y C 0.049 176.078 175.900 0.214 0.000 0.984 35 Y CA -1.348 56.994 58.100 0.403 0.000 1.058 35 Y CB 2.085 40.756 38.460 0.352 0.000 1.220 35 Y HN 0.301 nan 8.280 nan 0.000 0.455 36 Q N 2.914 122.739 119.800 0.041 0.000 2.293 36 Q HA 0.393 4.646 4.340 -0.145 0.000 0.261 36 Q C -1.485 174.343 176.000 -0.286 0.000 0.960 36 Q CA -0.800 54.667 55.803 -0.560 0.000 0.882 36 Q CB 1.908 29.793 28.738 -1.422 0.000 1.275 36 Q HN 0.829 nan 8.270 nan 0.000 0.445 37 Q N 3.116 122.743 119.800 -0.289 0.000 2.347 37 Q HA 0.424 4.677 4.340 -0.145 0.000 0.271 37 Q C -1.644 174.242 176.000 -0.191 0.000 1.064 37 Q CA -0.605 55.120 55.803 -0.130 0.000 0.800 37 Q CB 1.811 30.598 28.738 0.082 0.000 1.304 37 Q HN 0.499 nan 8.270 nan 0.000 0.438 38 K N 1.370 121.688 120.400 -0.137 0.000 2.259 38 K HA 0.433 4.666 4.320 -0.145 0.000 0.249 38 K C -0.679 175.889 176.600 -0.054 0.000 0.942 38 K CA -0.749 55.475 56.287 -0.106 0.000 0.816 38 K CB 1.960 34.398 32.500 -0.103 0.000 1.155 38 K HN 0.525 nan 8.250 nan 0.000 0.428 39 S N 0.678 116.357 115.700 -0.036 0.000 2.558 39 S HA 0.127 4.510 4.470 -0.145 0.000 0.293 39 S C 1.216 175.805 174.600 -0.018 0.000 1.292 39 S CA 1.308 59.498 58.200 -0.016 0.000 1.063 39 S CB 0.261 63.459 63.200 -0.003 0.000 0.831 39 S HN 0.951 nan 8.310 nan 0.000 0.499 40 G N 2.266 111.056 108.800 -0.016 0.000 2.176 40 G HA2 -0.242 3.631 3.960 -0.145 0.000 0.253 40 G HA3 -0.242 3.631 3.960 -0.145 0.000 0.253 40 G C 0.155 175.044 174.900 -0.019 0.000 0.979 40 G CA 0.283 45.373 45.100 -0.016 0.000 0.641 40 G HN 1.156 nan 8.290 nan 0.000 0.530 41 T N -1.821 112.719 114.554 -0.023 0.000 2.906 41 T HA 0.737 5.000 4.350 -0.145 0.000 0.295 41 T C 0.167 174.850 174.700 -0.028 0.000 1.075 41 T CA 0.221 62.308 62.100 -0.022 0.000 1.005 41 T CB 1.865 70.724 68.868 -0.016 0.000 1.136 41 T HN 0.610 nan 8.240 nan 0.000 0.498 42 S N 2.768 118.454 115.700 -0.024 0.000 2.568 42 S HA 0.304 4.687 4.470 -0.145 0.000 0.282 42 S C -2.175 172.412 174.600 -0.023 0.000 1.338 42 S CA -0.568 57.611 58.200 -0.034 0.000 1.045 42 S CB -0.455 62.732 63.200 -0.021 0.000 0.873 42 S HN 0.632 nan 8.310 nan 0.000 0.516 43 P HA 0.166 nan 4.420 nan 0.000 0.267 43 P C -0.618 176.738 177.300 0.094 0.000 1.200 43 P CA -0.007 63.098 63.100 0.008 0.000 0.772 43 P CB 0.390 32.036 31.700 -0.090 0.000 0.855 44 K N 1.792 122.303 120.400 0.186 0.000 2.270 44 K HA 0.358 4.591 4.320 -0.145 0.000 0.255 44 K C 0.068 176.963 176.600 0.491 0.000 0.936 44 K CA -0.935 55.526 56.287 0.291 0.000 0.809 44 K CB 1.956 34.633 32.500 0.296 0.000 1.131 44 K HN 0.330 nan 8.250 nan 0.000 0.427 45 R N 2.136 122.911 120.500 0.459 0.000 2.538 45 R HA -0.077 4.176 4.340 -0.145 0.000 0.282 45 R C -0.051 176.498 176.300 0.414 0.000 1.009 45 R CA 0.547 56.882 56.100 0.392 0.000 1.063 45 R CB 0.400 30.840 30.300 0.233 0.000 0.945 45 R HN 0.786 nan 8.270 nan 0.000 0.414 46 W N 4.635 125.965 121.300 0.049 0.000 3.954 46 W HA 0.244 4.914 4.660 0.016 0.000 0.217 46 W C -0.269 176.279 176.519 0.049 0.000 0.896 46 W CA 0.067 57.429 57.345 0.029 0.000 2.196 46 W CB 0.629 30.116 29.460 0.045 0.000 1.005 46 W HN 0.361 nan 8.180 nan 0.000 0.782 47 I N 1.617 122.357 120.570 0.282 0.000 2.465 47 I HA 0.230 4.313 4.170 -0.145 0.000 0.291 47 I C -1.019 175.267 176.117 0.282 0.000 1.014 47 I CA -1.155 60.256 61.300 0.185 0.000 1.093 47 I CB 1.752 39.869 38.000 0.195 0.000 1.267 47 I HN -0.074 nan 8.210 nan 0.000 0.431 48 Y N 2.196 122.586 120.300 0.150 0.000 2.562 48 Y HA 0.544 5.003 4.550 -0.153 0.000 0.343 48 Y C -0.161 175.908 175.900 0.282 0.000 1.025 48 Y CA -1.505 56.728 58.100 0.222 0.000 1.082 48 Y CB 0.860 39.308 38.460 -0.020 0.000 1.264 48 Y HN 0.558 nan 8.280 nan 0.000 0.478 49 D N 1.825 122.540 120.400 0.524 0.000 2.697 49 D HA -0.243 4.310 4.640 -0.145 0.000 0.235 49 D C 0.659 177.052 176.300 0.154 0.000 1.167 49 D CA 1.343 55.482 54.000 0.233 0.000 0.656 49 D CB -1.326 39.581 40.800 0.178 0.000 1.025 49 D HN 0.842 nan 8.370 nan 0.000 0.419 50 S N -2.755 113.083 115.700 0.230 0.000 1.799 50 S HA -0.357 4.026 4.470 -0.145 0.000 0.230 50 S C 1.328 176.058 174.600 0.218 0.000 0.932 50 S CA 2.308 60.682 58.200 0.291 0.000 1.516 50 S CB -1.196 62.203 63.200 0.331 0.000 1.962 50 S HN 0.921 nan 8.310 nan 0.000 0.542 51 S N -0.175 115.567 115.700 0.071 0.000 2.787 51 S HA 0.359 4.742 4.470 -0.145 0.000 0.255 51 S C -0.066 174.461 174.600 -0.122 0.000 1.051 51 S CA -0.621 57.578 58.200 -0.001 0.000 1.124 51 S CB 0.525 63.730 63.200 0.010 0.000 1.104 51 S HN 0.332 nan 8.310 nan 0.000 0.623 52 R N 2.241 122.565 120.500 -0.293 0.000 2.207 52 R HA 0.459 4.712 4.340 -0.145 0.000 0.334 52 R C -0.532 175.471 176.300 -0.495 0.000 1.013 52 R CA -0.394 55.379 56.100 -0.546 0.000 0.858 52 R CB 0.670 30.272 30.300 -1.164 0.000 1.094 52 R HN 0.409 nan 8.270 nan 0.000 0.457 53 L N 2.407 123.477 121.223 -0.255 0.000 2.367 53 L HA 0.264 4.517 4.340 -0.145 0.000 0.275 53 L C 1.045 177.879 176.870 -0.059 0.000 1.129 53 L CA -0.468 54.261 54.840 -0.185 0.000 0.839 53 L CB 0.720 42.672 42.059 -0.179 0.000 1.133 53 L HN 0.556 nan 8.230 nan 0.000 0.453 54 A N 2.890 125.699 122.820 -0.019 0.000 2.425 54 A HA 0.152 4.385 4.320 -0.145 0.000 0.242 54 A C 0.548 178.088 177.584 -0.074 0.000 1.077 54 A CA -0.146 51.925 52.037 0.056 0.000 0.781 54 A CB 0.450 19.465 19.000 0.026 0.000 1.020 54 A HN 0.711 nan 8.150 nan 0.000 0.494 55 S N 0.374 116.062 115.700 -0.021 0.000 2.544 55 S HA 0.411 4.794 4.470 -0.145 0.000 0.290 55 S C 1.427 175.978 174.600 -0.083 0.000 1.276 55 S CA 1.145 59.321 58.200 -0.040 0.000 1.075 55 S CB -0.323 62.870 63.200 -0.011 0.000 0.849 55 S HN 2.411 nan 8.310 nan 0.000 0.494 56 G N 3.142 111.886 108.800 -0.094 0.000 2.232 56 G HA2 -0.232 3.641 3.960 -0.145 0.000 0.226 56 G HA3 -0.232 3.641 3.960 -0.145 0.000 0.226 56 G C 0.108 174.898 174.900 -0.183 0.000 0.996 56 G CA -0.082 44.961 45.100 -0.096 0.000 0.626 56 G HN 1.015 nan 8.290 nan 0.000 0.509 57 V N 3.565 123.265 119.914 -0.356 0.000 2.529 57 V HA 0.373 4.406 4.120 -0.145 0.000 0.292 57 V C -1.146 174.817 176.094 -0.219 0.000 1.028 57 V CA -0.709 61.234 62.300 -0.595 0.000 1.074 57 V CB 0.900 32.095 31.823 -1.046 0.000 0.958 57 V HN 0.247 nan 8.190 nan 0.000 0.481 58 P HA 0.108 nan 4.420 nan 0.000 0.269 58 P C 0.842 178.221 177.300 0.132 0.000 1.209 58 P CA -0.155 63.012 63.100 0.113 0.000 0.776 58 P CB 0.550 32.388 31.700 0.229 0.000 0.876 59 S N 2.725 118.457 115.700 0.054 0.000 2.469 59 S HA -0.197 4.186 4.470 -0.145 0.000 0.238 59 S C 1.530 176.138 174.600 0.014 0.000 0.998 59 S CA 0.547 58.762 58.200 0.025 0.000 0.957 59 S CB -0.766 62.434 63.200 -0.001 0.000 0.764 59 S HN 0.562 nan 8.310 nan 0.000 0.514 60 R N -0.103 120.396 120.500 -0.001 0.000 2.193 60 R HA 0.073 4.327 4.340 -0.145 0.000 0.229 60 R C -0.219 175.955 176.300 -0.209 0.000 1.110 60 R CA 0.514 56.541 56.100 -0.121 0.000 0.988 60 R CB -0.695 29.491 30.300 -0.190 0.000 0.871 60 R HN 0.422 nan 8.270 nan 0.000 0.458 61 F N 2.014 121.941 119.950 -0.038 0.000 2.396 61 F HA 0.246 4.695 4.527 -0.130 0.000 0.343 61 F C 0.654 176.397 175.800 -0.095 0.000 1.104 61 F CA -0.018 57.950 58.000 -0.053 0.000 1.161 61 F CB 1.506 40.500 39.000 -0.010 0.000 1.146 61 F HN 0.130 nan 8.300 nan 0.000 0.522 62 S N 1.430 117.160 115.700 0.051 0.000 2.607 62 S HA 0.944 5.327 4.470 -0.145 0.000 0.273 62 S C -0.746 173.817 174.600 -0.061 0.000 1.148 62 S CA -0.746 57.447 58.200 -0.012 0.000 0.833 62 S CB 1.816 64.993 63.200 -0.037 0.000 1.130 62 S HN 0.947 nan 8.310 nan 0.000 0.470 63 G N -1.070 107.702 108.800 -0.046 0.000 2.612 63 G HA2 0.832 4.705 3.960 -0.145 0.000 0.298 63 G HA3 0.832 4.705 3.960 -0.145 0.000 0.298 63 G C -0.361 174.569 174.900 0.051 0.000 1.336 63 G CA -0.403 44.674 45.100 -0.039 0.000 0.953 63 G HN 1.345 nan 8.290 nan 0.000 0.482 64 G N -1.684 107.183 108.800 0.111 0.000 2.619 64 G HA2 1.014 4.887 3.960 -0.145 0.000 0.305 64 G HA3 1.014 4.887 3.960 -0.145 0.000 0.305 64 G C -0.151 174.824 174.900 0.125 0.000 1.330 64 G CA 0.216 45.381 45.100 0.108 0.000 0.789 64 G HN 2.219 nan 8.290 nan 0.000 0.487 65 G N -1.739 107.017 108.800 -0.072 0.000 2.354 65 G HA2 0.612 4.485 3.960 -0.145 0.000 0.582 65 G HA3 0.612 4.485 3.960 -0.145 0.000 0.582 65 G C -0.439 174.037 174.900 -0.706 0.000 1.316 65 G CA 0.538 45.369 45.100 -0.448 0.000 0.995 65 G HN 2.550 nan 8.290 nan 0.000 0.573 66 S N -1.663 113.404 115.700 -1.055 0.000 2.597 66 S HA 0.859 5.242 4.470 -0.145 0.000 0.274 66 S C 1.062 175.421 174.600 -0.402 0.000 1.132 66 S CA 0.643 58.482 58.200 -0.603 0.000 0.835 66 S CB 1.138 64.218 63.200 -0.200 0.000 1.092 66 S HN 3.029 nan 8.310 nan 0.000 0.457 67 G N 1.622 110.404 108.800 -0.031 0.000 2.634 67 G HA2 -0.380 3.493 3.960 -0.145 0.000 0.318 67 G HA3 -0.380 3.493 3.960 -0.145 0.000 0.318 67 G C 0.942 175.912 174.900 0.117 0.000 1.207 67 G CA 1.407 46.539 45.100 0.053 0.000 0.987 67 G HN 1.968 nan 8.290 nan 0.000 0.547 68 T N 0.074 114.652 114.554 0.040 0.000 3.107 68 T HA 0.506 4.769 4.350 -0.145 0.000 0.249 68 T C 0.500 175.242 174.700 0.071 0.000 1.096 68 T CA 1.607 63.744 62.100 0.063 0.000 1.012 68 T CB -0.456 68.430 68.868 0.031 0.000 0.977 68 T HN 1.194 nan 8.240 nan 0.000 0.527 69 S N 0.355 116.060 115.700 0.009 0.000 2.720 69 S HA 0.635 5.018 4.470 -0.145 0.000 0.278 69 S C -1.901 172.624 174.600 -0.125 0.000 1.172 69 S CA -0.604 57.604 58.200 0.013 0.000 1.019 69 S CB 0.512 63.703 63.200 -0.015 0.000 1.049 69 S HN 0.312 nan 8.310 nan 0.000 0.483 70 Y N 1.848 122.213 120.300 0.107 0.000 2.524 70 Y HA 0.716 5.179 4.550 -0.145 0.000 0.344 70 Y C 0.464 176.574 175.900 0.350 0.000 1.012 70 Y CA -0.443 57.778 58.100 0.202 0.000 1.068 70 Y CB 2.361 40.932 38.460 0.185 0.000 1.249 70 Y HN 0.711 nan 8.280 nan 0.000 0.468 71 S N 2.206 118.186 115.700 0.467 0.000 2.588 71 S HA 0.780 5.163 4.470 -0.145 0.000 0.275 71 S C -1.903 172.602 174.600 -0.159 0.000 1.130 71 S CA -0.904 57.428 58.200 0.220 0.000 0.855 71 S CB 1.852 65.088 63.200 0.061 0.000 1.116 71 S HN 0.766 nan 8.310 nan 0.000 0.472 72 L N 1.381 122.247 121.223 -0.596 0.000 2.362 72 L HA 0.791 5.044 4.340 -0.145 0.000 0.275 72 L C -1.266 175.368 176.870 -0.394 0.000 0.998 72 L CA -0.065 54.313 54.840 -0.769 0.000 0.820 72 L CB 2.089 43.296 42.059 -1.420 0.000 1.270 72 L HN 0.918 nan 8.230 nan 0.000 0.415 73 T N 5.735 120.134 114.554 -0.259 0.000 2.841 73 T HA 0.582 4.845 4.350 -0.145 0.000 0.283 73 T C -0.460 174.087 174.700 -0.255 0.000 1.000 73 T CA -0.277 61.696 62.100 -0.212 0.000 0.977 73 T CB 1.473 70.251 68.868 -0.150 0.000 0.979 73 T HN 0.394 nan 8.240 nan 0.000 0.446 74 I N 2.644 123.017 120.570 -0.328 0.000 2.355 74 I HA 0.225 4.308 4.170 -0.145 0.000 0.288 74 I C 1.478 177.419 176.117 -0.293 0.000 0.999 74 I CA -0.634 60.380 61.300 -0.477 0.000 1.163 74 I CB 1.905 39.543 38.000 -0.603 0.000 1.316 74 I HN 0.763 nan 8.210 nan 0.000 0.454 75 S N 3.889 119.441 115.700 -0.246 0.000 2.428 75 S HA -0.031 4.352 4.470 -0.145 0.000 0.230 75 S C 0.613 175.131 174.600 -0.137 0.000 1.014 75 S CA 0.399 58.505 58.200 -0.157 0.000 0.957 75 S CB -0.249 62.880 63.200 -0.119 0.000 0.784 75 S HN 0.808 nan 8.310 nan 0.000 0.499 76 N N 0.541 119.145 118.700 -0.160 0.000 2.594 76 N HA 0.265 4.918 4.740 -0.145 0.000 0.280 76 N C -1.132 174.297 175.510 -0.135 0.000 1.156 76 N CA -0.524 52.454 53.050 -0.121 0.000 0.831 76 N CB 0.896 39.331 38.487 -0.085 0.000 1.379 76 N HN 0.167 nan 8.380 nan 0.000 0.536 77 M N 1.376 120.902 119.600 -0.125 0.000 2.261 77 M HA 0.060 4.453 4.480 -0.145 0.000 0.350 77 M C -0.294 175.966 176.300 -0.067 0.000 1.343 77 M CA 0.948 56.183 55.300 -0.109 0.000 1.003 77 M CB -0.012 32.540 32.600 -0.080 0.000 1.848 77 M HN 0.557 nan 8.290 nan 0.000 0.456 78 E N 2.606 122.783 120.200 -0.039 0.000 2.277 78 E HA 0.681 4.944 4.350 -0.145 0.000 0.266 78 E C 0.490 177.100 176.600 0.018 0.000 0.901 78 E CA 0.256 56.655 56.400 -0.002 0.000 0.782 78 E CB 1.602 31.319 29.700 0.029 0.000 1.228 78 E HN 0.732 nan 8.360 nan 0.000 0.424 79 A N 2.476 125.297 122.820 0.002 0.000 1.927 79 A HA -0.286 3.947 4.320 -0.145 0.000 0.220 79 A C 1.594 179.191 177.584 0.023 0.000 1.185 79 A CA 2.339 54.370 52.037 -0.009 0.000 0.639 79 A CB -0.775 18.208 19.000 -0.029 0.000 0.820 79 A HN 0.748 nan 8.150 nan 0.000 0.451 80 E N -0.644 119.591 120.200 0.059 0.000 2.418 80 E HA -0.140 4.123 4.350 -0.145 0.000 0.197 80 E C 0.309 176.997 176.600 0.146 0.000 1.026 80 E CA 0.949 57.403 56.400 0.090 0.000 0.862 80 E CB -0.254 29.514 29.700 0.113 0.000 0.799 80 E HN 0.499 nan 8.360 nan 0.000 0.518 81 D N 1.507 122.020 120.400 0.188 0.000 2.355 81 D HA 0.057 4.610 4.640 -0.145 0.000 0.218 81 D C 0.281 176.730 176.300 0.249 0.000 1.004 81 D CA 0.587 54.776 54.000 0.314 0.000 0.880 81 D CB 0.128 41.105 40.800 0.294 0.000 0.911 81 D HN 0.304 nan 8.370 nan 0.000 0.528 82 A N 0.796 123.685 122.820 0.116 0.000 2.484 82 A HA 0.504 4.737 4.320 -0.145 0.000 0.268 82 A C 0.365 177.952 177.584 0.003 0.000 1.114 82 A CA 0.351 52.431 52.037 0.072 0.000 0.780 82 A CB -0.070 18.940 19.000 0.016 0.000 1.061 82 A HN 0.195 nan 8.150 nan 0.000 0.505 83 A N 2.345 125.155 122.820 -0.017 0.000 2.490 83 A HA 0.695 4.928 4.320 -0.145 0.000 0.292 83 A C -0.312 177.111 177.584 -0.270 0.000 1.047 83 A CA -0.459 51.431 52.037 -0.245 0.000 0.632 83 A CB 0.215 18.876 19.000 -0.564 0.000 1.323 83 A HN 0.834 nan 8.150 nan 0.000 0.448 84 T N 1.117 115.433 114.554 -0.397 0.000 2.829 84 T HA 0.623 4.886 4.350 -0.145 0.000 0.282 84 T C -1.356 172.957 174.700 -0.644 0.000 0.990 84 T CA 0.383 62.242 62.100 -0.402 0.000 1.028 84 T CB 0.228 68.871 68.868 -0.376 0.000 0.951 84 T HN 0.352 nan 8.240 nan 0.000 0.460 85 Y N 1.863 121.980 120.300 -0.306 0.000 2.341 85 Y HA 0.566 5.161 4.550 0.076 0.000 0.338 85 Y C -0.470 175.369 175.900 -0.102 0.000 0.965 85 Y CA -1.161 56.887 58.100 -0.087 0.000 1.108 85 Y CB 1.079 39.587 38.460 0.079 0.000 1.180 85 Y HN 0.557 nan 8.280 nan 0.000 0.458 86 F N 2.609 122.805 119.950 0.410 0.000 2.469 86 F HA 0.545 4.886 4.527 -0.310 0.000 0.332 86 F C 0.252 176.209 175.800 0.263 0.000 1.103 86 F CA -1.101 57.096 58.000 0.329 0.000 0.979 86 F CB 1.051 40.241 39.000 0.316 0.000 1.137 86 F HN 0.533 nan 8.300 nan 0.000 0.463 87 c N 2.133 120.774 118.600 0.068 0.000 2.382 87 c HA 0.790 5.273 4.570 -0.145 0.000 0.363 87 c C -0.543 173.413 174.090 -0.222 0.000 1.213 87 c CA -0.526 55.483 56.329 -0.533 0.000 2.363 87 c CB 1.397 43.224 42.510 -1.138 0.000 2.397 87 c HN 0.842 nan 8.230 nan 0.000 0.573 88 Q N 2.005 121.567 119.800 -0.396 0.000 2.295 88 Q HA 0.419 4.672 4.340 -0.145 0.000 0.268 88 Q C -2.052 173.611 176.000 -0.561 0.000 1.010 88 Q CA 0.032 55.552 55.803 -0.472 0.000 0.856 88 Q CB 2.168 30.670 28.738 -0.393 0.000 1.349 88 Q HN 1.047 nan 8.270 nan 0.000 0.412 89 N N 2.176 120.499 118.700 -0.628 0.000 2.425 89 N HA 0.327 4.980 4.740 -0.145 0.000 0.289 89 N C -0.512 174.754 175.510 -0.406 0.000 1.074 89 N CA -0.319 52.350 53.050 -0.635 0.000 0.905 89 N CB 0.991 39.035 38.487 -0.740 0.000 1.586 89 N HN 0.625 nan 8.380 nan 0.000 0.490 90 W N 1.515 122.768 121.300 -0.079 0.000 2.699 90 W HA 0.134 4.715 4.660 -0.132 0.000 0.249 90 W C 1.772 178.264 176.519 -0.044 0.000 1.280 90 W CA -0.229 57.107 57.345 -0.014 0.000 1.345 90 W CB 0.309 29.833 29.460 0.106 0.000 1.128 90 W HN 0.476 nan 8.180 nan 0.000 0.642 91 R N -0.106 120.451 120.500 0.096 0.000 2.334 91 R HA 0.117 4.370 4.340 -0.145 0.000 0.216 91 R C 0.265 176.556 176.300 -0.015 0.000 0.905 91 R CA 0.153 56.279 56.100 0.043 0.000 1.064 91 R CB 0.147 30.454 30.300 0.011 0.000 1.046 91 R HN -0.164 nan 8.270 nan 0.000 0.508 92 S N -0.562 115.101 115.700 -0.062 0.000 2.617 92 S HA 0.427 4.810 4.470 -0.145 0.000 0.283 92 S C -0.607 173.974 174.600 -0.031 0.000 1.189 92 S CA -0.756 57.400 58.200 -0.073 0.000 1.036 92 S CB 1.878 64.992 63.200 -0.144 0.000 1.014 92 S HN 0.247 nan 8.310 nan 0.000 0.522 93 S N 1.241 116.933 115.700 -0.014 0.000 2.736 93 S HA 0.568 4.951 4.470 -0.145 0.000 0.285 93 S C -3.222 171.385 174.600 0.011 0.000 1.163 93 S CA -1.389 56.817 58.200 0.011 0.000 1.025 93 S CB 0.772 63.988 63.200 0.027 0.000 1.030 93 S HN 0.345 nan 8.310 nan 0.000 0.486 94 P HA 0.230 nan 4.420 nan 0.000 0.269 94 P C 0.962 178.255 177.300 -0.012 0.000 1.215 94 P CA -0.282 62.838 63.100 0.034 0.000 0.780 94 P CB 0.538 32.274 31.700 0.060 0.000 0.898 95 T N 0.630 115.159 114.554 -0.042 0.000 2.951 95 T HA 0.054 4.317 4.350 -0.145 0.000 0.268 95 T C 0.295 174.735 174.700 -0.434 0.000 1.073 95 T CA 0.655 62.605 62.100 -0.249 0.000 1.134 95 T CB -0.526 68.142 68.868 -0.334 0.000 0.884 95 T HN 0.168 nan 8.240 nan 0.000 0.479 96 F N 1.063 120.921 119.950 -0.153 0.000 2.399 96 F HA 0.606 5.050 4.527 -0.139 0.000 0.334 96 F C 1.296 177.071 175.800 -0.041 0.000 1.097 96 F CA -1.014 56.913 58.000 -0.121 0.000 1.076 96 F CB 0.921 39.815 39.000 -0.177 0.000 1.162 96 F HN 0.024 nan 8.300 nan 0.000 0.495 97 G N 0.627 109.536 108.800 0.182 0.000 2.667 97 G HA2 0.360 4.233 3.960 -0.145 0.000 0.250 97 G HA3 0.360 4.233 3.960 -0.145 0.000 0.250 97 G C 0.625 175.712 174.900 0.311 0.000 1.212 97 G CA -0.109 45.093 45.100 0.171 0.000 0.874 97 G HN 0.887 nan 8.290 nan 0.000 0.561 98 A N -0.763 122.194 122.820 0.229 0.000 2.208 98 A HA 0.547 4.780 4.320 -0.145 0.000 0.209 98 A C 1.434 179.177 177.584 0.266 0.000 1.161 98 A CA 1.345 53.532 52.037 0.250 0.000 0.782 98 A CB -0.832 18.252 19.000 0.140 0.000 0.816 98 A HN 2.555 nan 8.150 nan 0.000 0.477 99 G N -2.236 106.657 108.800 0.155 0.000 2.675 99 G HA2 0.091 3.964 3.960 -0.145 0.000 0.686 99 G HA3 0.091 3.964 3.960 -0.145 0.000 0.686 99 G C -0.505 174.339 174.900 -0.093 0.000 1.215 99 G CA -0.366 44.588 45.100 -0.242 0.000 0.777 99 G HN 0.546 nan 8.290 nan 0.000 0.638 100 T N 1.728 116.241 114.554 -0.069 0.000 2.786 100 T HA 0.513 4.776 4.350 -0.145 0.000 0.283 100 T C 0.324 175.036 174.700 0.020 0.000 0.992 100 T CA -0.488 61.630 62.100 0.031 0.000 0.954 100 T CB 1.371 70.310 68.868 0.120 0.000 0.934 100 T HN 0.682 nan 8.240 nan 0.000 0.440 101 K N 4.042 124.446 120.400 0.008 0.000 2.267 101 K HA 0.434 4.667 4.320 -0.145 0.000 0.282 101 K C -0.834 175.812 176.600 0.076 0.000 1.078 101 K CA -0.723 55.576 56.287 0.019 0.000 0.903 101 K CB 0.366 32.870 32.500 0.007 0.000 1.111 101 K HN 0.329 nan 8.250 nan 0.000 0.475 102 L N 4.276 125.576 121.223 0.127 0.000 2.282 102 L HA 0.369 4.622 4.340 -0.145 0.000 0.288 102 L C -1.072 175.868 176.870 0.116 0.000 1.033 102 L CA 0.173 55.094 54.840 0.135 0.000 0.807 102 L CB 1.349 43.527 42.059 0.199 0.000 1.209 102 L HN 0.665 nan 8.230 nan 0.000 0.423 103 E N 4.148 124.411 120.200 0.105 0.000 2.244 103 E HA 0.453 4.716 4.350 -0.145 0.000 0.266 103 E C -1.342 175.313 176.600 0.091 0.000 0.914 103 E CA -0.942 55.529 56.400 0.119 0.000 0.794 103 E CB 2.582 32.389 29.700 0.179 0.000 1.210 103 E HN 0.575 nan 8.360 nan 0.000 0.414 104 L N 2.001 123.261 121.223 0.063 0.000 2.276 104 L HA 0.275 4.528 4.340 -0.145 0.000 0.286 104 L C -0.371 176.490 176.870 -0.015 0.000 1.061 104 L CA -0.309 54.532 54.840 0.002 0.000 0.807 104 L CB 0.503 42.529 42.059 -0.055 0.000 1.177 104 L HN 0.371 nan 8.230 nan 0.000 0.429 105 K N 6.127 126.517 120.400 -0.016 0.000 2.219 105 K HA 0.255 4.488 4.320 -0.145 0.000 0.280 105 K C -0.223 176.262 176.600 -0.191 0.000 1.104 105 K CA -0.500 55.784 56.287 -0.005 0.000 0.925 105 K CB 0.259 32.799 32.500 0.066 0.000 1.261 105 K HN 0.684 nan 8.250 nan 0.000 0.445 106 R N 0.732 120.884 120.500 -0.581 0.000 2.719 106 R HA 0.379 4.632 4.340 -0.145 0.000 0.233 106 R C -0.235 175.889 176.300 -0.293 0.000 1.257 106 R CA -0.855 54.970 56.100 -0.458 0.000 1.109 106 R CB -0.083 29.904 30.300 -0.522 0.000 1.447 106 R HN 0.338 nan 8.270 nan 0.000 0.537 107 T N -1.310 113.164 114.554 -0.133 0.000 2.860 107 T HA 0.210 4.473 4.350 -0.145 0.000 0.299 107 T C 0.604 175.391 174.700 0.145 0.000 1.045 107 T CA -0.899 61.213 62.100 0.020 0.000 1.071 107 T CB 0.810 69.691 68.868 0.022 0.000 0.985 107 T HN 0.292 nan 8.240 nan 0.000 0.537 108 V N 1.744 121.794 119.914 0.226 0.000 2.694 108 V HA 0.431 4.464 4.120 -0.145 0.000 0.306 108 V C 0.735 176.987 176.094 0.264 0.000 1.054 108 V CA 0.183 62.673 62.300 0.316 0.000 1.161 108 V CB -0.222 31.733 31.823 0.220 0.000 0.916 108 V HN 1.250 nan 8.190 nan 0.000 0.490 109 A N 4.549 127.574 122.820 0.343 0.000 2.381 109 A HA 0.833 5.066 4.320 -0.145 0.000 0.299 109 A C -0.068 177.635 177.584 0.197 0.000 1.049 109 A CA -0.211 51.965 52.037 0.231 0.000 0.715 109 A CB 1.352 20.470 19.000 0.196 0.000 1.222 109 A HN 1.320 nan 8.150 nan 0.000 0.428 110 A N 3.973 126.862 122.820 0.115 0.000 2.371 110 A HA 0.709 4.942 4.320 -0.145 0.000 0.257 110 A C -2.276 175.285 177.584 -0.038 0.000 1.089 110 A CA -1.266 50.779 52.037 0.013 0.000 0.794 110 A CB -0.339 18.684 19.000 0.039 0.000 1.029 110 A HN 0.591 nan 8.150 nan 0.000 0.488 111 P HA 0.191 nan 4.420 nan 0.000 0.275 111 P C -0.567 176.719 177.300 -0.023 0.000 1.228 111 P CA -0.107 62.966 63.100 -0.044 0.000 0.786 111 P CB 0.844 32.381 31.700 -0.272 0.000 0.927 112 S N 1.004 116.738 115.700 0.056 0.000 2.438 112 S HA 0.357 4.740 4.470 -0.145 0.000 0.293 112 S C 0.085 174.633 174.600 -0.086 0.000 1.141 112 S CA -0.589 57.586 58.200 -0.042 0.000 1.080 112 S CB 0.514 63.748 63.200 0.057 0.000 0.978 112 S HN 0.183 nan 8.310 nan 0.000 0.479 113 V N 4.609 124.334 119.914 -0.315 0.000 2.435 113 V HA 0.603 4.636 4.120 -0.145 0.000 0.290 113 V C -0.893 174.922 176.094 -0.465 0.000 1.030 113 V CA -0.571 61.600 62.300 -0.215 0.000 0.881 113 V CB 0.754 32.471 31.823 -0.176 0.000 0.983 113 V HN 0.748 nan 8.190 nan 0.000 0.445 114 F N 4.082 123.990 119.950 -0.069 0.000 2.576 114 F HA 0.680 5.120 4.527 -0.145 0.000 0.313 114 F C -0.205 175.437 175.800 -0.264 0.000 1.078 114 F CA -0.720 57.154 58.000 -0.210 0.000 0.921 114 F CB 1.926 40.758 39.000 -0.281 0.000 1.232 114 F HN 0.307 nan 8.300 nan 0.000 0.459 115 I N 2.141 122.601 120.570 -0.184 0.000 2.569 115 I HA 0.584 4.667 4.170 -0.145 0.000 0.296 115 I C -1.752 174.173 176.117 -0.320 0.000 1.028 115 I CA -0.776 60.493 61.300 -0.053 0.000 1.082 115 I CB 1.578 39.702 38.000 0.206 0.000 1.264 115 I HN 0.451 nan 8.210 nan 0.000 0.429 116 F N 7.084 127.161 119.950 0.212 0.000 2.496 116 F HA 0.514 4.954 4.527 -0.145 0.000 0.341 116 F C -2.270 173.500 175.800 -0.050 0.000 1.134 116 F CA -2.163 55.867 58.000 0.051 0.000 0.968 116 F CB 1.141 40.173 39.000 0.052 0.000 1.205 116 F HN 0.239 nan 8.300 nan 0.000 0.436 117 P HA 0.152 nan 4.420 nan 0.000 0.271 117 P C -2.509 174.691 177.300 -0.167 0.000 1.233 117 P CA -1.013 61.796 63.100 -0.485 0.000 0.789 117 P CB -0.048 31.131 31.700 -0.869 0.000 0.951 118 P HA 0.046 nan 4.420 nan 0.000 0.269 118 P C -0.194 177.024 177.300 -0.135 0.000 1.209 118 P CA 0.028 63.008 63.100 -0.200 0.000 0.776 118 P CB 0.111 31.582 31.700 -0.382 0.000 0.876 119 S N 0.727 116.364 115.700 -0.105 0.000 2.592 119 S HA 0.109 4.492 4.470 -0.145 0.000 0.271 119 S C 0.806 175.367 174.600 -0.066 0.000 1.326 119 S CA -0.412 57.745 58.200 -0.072 0.000 1.024 119 S CB 0.438 63.600 63.200 -0.064 0.000 0.921 119 S HN 0.355 nan 8.310 nan 0.000 0.527 120 D N 1.497 121.872 120.400 -0.041 0.000 2.149 120 D HA -0.146 4.407 4.640 -0.145 0.000 0.198 120 D C 2.079 178.361 176.300 -0.031 0.000 0.990 120 D CA 1.575 55.559 54.000 -0.026 0.000 0.839 120 D CB -0.185 40.608 40.800 -0.013 0.000 0.948 120 D HN 0.867 nan 8.370 nan 0.000 0.460 121 E N 1.177 121.356 120.200 -0.035 0.000 2.077 121 E HA -0.240 4.023 4.350 -0.145 0.000 0.193 121 E C 2.040 178.614 176.600 -0.043 0.000 0.989 121 E CA 0.803 57.183 56.400 -0.034 0.000 0.800 121 E CB -0.623 29.057 29.700 -0.034 0.000 0.746 121 E HN 0.392 nan 8.360 nan 0.000 0.452 122 Q N 0.812 120.576 119.800 -0.059 0.000 2.046 122 Q HA -0.094 4.159 4.340 -0.145 0.000 0.200 122 Q C 2.571 178.528 176.000 -0.072 0.000 0.975 122 Q CA 1.011 56.771 55.803 -0.072 0.000 0.836 122 Q CB -0.061 28.618 28.738 -0.098 0.000 0.896 122 Q HN 0.300 nan 8.270 nan 0.000 0.428 123 L N 0.623 121.800 121.223 -0.077 0.000 2.079 123 L HA -0.227 4.026 4.340 -0.145 0.000 0.210 123 L C 2.417 179.272 176.870 -0.025 0.000 1.081 123 L CA 1.400 56.205 54.840 -0.058 0.000 0.752 123 L CB -0.325 41.713 42.059 -0.034 0.000 0.896 123 L HN 0.145 nan 8.230 nan 0.000 0.433 124 K N -0.240 120.148 120.400 -0.021 0.000 2.280 124 K HA -0.122 4.112 4.320 -0.145 0.000 0.202 124 K C 2.070 178.662 176.600 -0.014 0.000 1.047 124 K CA 1.552 57.832 56.287 -0.012 0.000 0.942 124 K CB -0.134 32.359 32.500 -0.011 0.000 0.739 124 K HN 0.412 nan 8.250 nan 0.000 0.457 125 S N -0.945 114.742 115.700 -0.023 0.000 2.593 125 S HA 0.135 4.518 4.470 -0.145 0.000 0.217 125 S C 1.222 175.809 174.600 -0.021 0.000 0.966 125 S CA 0.289 58.476 58.200 -0.022 0.000 0.914 125 S CB 0.543 63.726 63.200 -0.028 0.000 0.776 125 S HN 0.397 nan 8.310 nan 0.000 0.523 126 G N -0.077 108.711 108.800 -0.020 0.000 2.144 126 G HA2 -0.147 3.726 3.960 -0.145 0.000 0.218 126 G HA3 -0.147 3.726 3.960 -0.145 0.000 0.218 126 G C 0.024 174.911 174.900 -0.021 0.000 0.988 126 G CA -0.009 45.084 45.100 -0.012 0.000 0.659 126 G HN 0.690 nan 8.290 nan 0.000 0.522 127 T N -0.269 114.256 114.554 -0.049 0.000 2.903 127 T HA 0.805 5.068 4.350 -0.145 0.000 0.299 127 T C -0.393 174.217 174.700 -0.150 0.000 1.093 127 T CA 0.241 62.295 62.100 -0.076 0.000 1.002 127 T CB 2.168 70.995 68.868 -0.068 0.000 1.127 127 T HN 1.560 nan 8.240 nan 0.000 0.488 128 A N 1.625 124.316 122.820 -0.216 0.000 2.357 128 A HA 0.743 4.976 4.320 -0.145 0.000 0.295 128 A C -0.362 177.024 177.584 -0.331 0.000 1.121 128 A CA -0.664 51.122 52.037 -0.418 0.000 0.742 128 A CB 1.051 19.527 19.000 -0.874 0.000 1.181 128 A HN 0.625 nan 8.150 nan 0.000 0.454 129 S N 1.041 116.578 115.700 -0.273 0.000 2.449 129 S HA 0.601 4.984 4.470 -0.145 0.000 0.310 129 S C -0.255 174.238 174.600 -0.179 0.000 1.096 129 S CA -0.465 57.615 58.200 -0.201 0.000 1.095 129 S CB 1.392 64.517 63.200 -0.124 0.000 1.007 129 S HN 0.628 nan 8.310 nan 0.000 0.474 130 V N 3.686 123.490 119.914 -0.182 0.000 2.459 130 V HA 0.570 4.603 4.120 -0.145 0.000 0.295 130 V C -0.298 175.880 176.094 0.139 0.000 1.029 130 V CA -0.705 61.588 62.300 -0.012 0.000 0.874 130 V CB 1.624 33.419 31.823 -0.046 0.000 0.985 130 V HN 0.634 nan 8.190 nan 0.000 0.438 131 V N 3.281 123.446 119.914 0.418 0.000 2.555 131 V HA 0.452 4.485 4.120 -0.145 0.000 0.302 131 V C -0.322 176.207 176.094 0.725 0.000 1.038 131 V CA -0.486 62.131 62.300 0.528 0.000 0.887 131 V CB 1.868 33.894 31.823 0.339 0.000 0.991 131 V HN 1.036 nan 8.190 nan 0.000 0.434 132 c N 6.779 125.759 118.600 0.633 0.000 2.319 132 c HA 0.784 5.267 4.570 -0.145 0.000 0.323 132 c C -0.613 173.663 174.090 0.310 0.000 1.277 132 c CA -0.610 55.916 56.329 0.328 0.000 1.517 132 c CB 0.386 42.820 42.510 -0.127 0.000 2.206 132 c HN 0.841 nan 8.230 nan 0.000 0.486 133 L N 6.890 128.328 121.223 0.358 0.000 2.296 133 L HA 0.756 5.009 4.340 -0.145 0.000 0.286 133 L C -1.207 175.854 176.870 0.318 0.000 1.023 133 L CA -0.109 54.950 54.840 0.365 0.000 0.812 133 L CB 1.290 43.631 42.059 0.470 0.000 1.223 133 L HN 0.583 nan 8.230 nan 0.000 0.421 134 L N 5.304 126.686 121.223 0.263 0.000 2.277 134 L HA 0.502 4.755 4.340 -0.145 0.000 0.284 134 L C -0.340 176.784 176.870 0.423 0.000 1.028 134 L CA -0.057 54.923 54.840 0.233 0.000 0.835 134 L CB 0.859 42.931 42.059 0.021 0.000 1.215 134 L HN 0.604 nan 8.230 nan 0.000 0.425 135 N N 2.819 121.759 118.700 0.401 0.000 2.419 135 N HA 0.348 5.001 4.740 -0.145 0.000 0.277 135 N C -0.476 175.219 175.510 0.310 0.000 1.006 135 N CA -0.280 52.982 53.050 0.354 0.000 0.923 135 N CB 0.587 39.296 38.487 0.371 0.000 1.140 135 N HN 0.525 nan 8.380 nan 0.000 0.488 136 N N 1.519 120.327 118.700 0.180 0.000 2.699 136 N HA -0.220 4.433 4.740 -0.145 0.000 0.257 136 N C -1.354 174.234 175.510 0.129 0.000 1.077 136 N CA 0.365 53.460 53.050 0.075 0.000 0.702 136 N CB -1.333 37.205 38.487 0.084 0.000 0.886 136 N HN 0.411 nan 8.380 nan 0.000 0.549 137 F N -1.035 118.965 119.950 0.084 0.000 2.575 137 F HA 0.840 5.283 4.527 -0.140 0.000 0.330 137 F C -0.469 175.491 175.800 0.266 0.000 1.056 137 F CA -1.291 56.728 58.000 0.031 0.000 0.964 137 F CB 1.161 40.000 39.000 -0.269 0.000 1.258 137 F HN 0.026 nan 8.300 nan 0.000 0.484 138 Y N 2.021 122.549 120.300 0.380 0.000 2.480 138 Y HA 0.529 4.990 4.550 -0.149 0.000 0.329 138 Y C -2.968 173.241 175.900 0.515 0.000 1.127 138 Y CA -2.222 56.122 58.100 0.407 0.000 1.037 138 Y CB 2.513 41.106 38.460 0.222 0.000 1.320 138 Y HN 0.521 nan 8.280 nan 0.000 0.446 139 P HA 0.224 nan 4.420 nan 0.000 0.289 139 P C 0.094 177.348 177.300 -0.076 0.000 1.299 139 P CA -0.120 62.488 63.100 -0.820 0.000 0.766 139 P CB 1.120 32.407 31.700 -0.688 0.000 1.226 140 R N -0.560 119.739 120.500 -0.335 0.000 2.152 140 R HA -0.104 4.149 4.340 -0.145 0.000 0.232 140 R C 0.155 176.496 176.300 0.068 0.000 1.117 140 R CA 1.019 56.935 56.100 -0.307 0.000 0.981 140 R CB -0.328 29.491 30.300 -0.802 0.000 0.870 140 R HN 0.497 nan 8.270 nan 0.000 0.451 141 E N 0.090 120.272 120.200 -0.030 0.000 2.415 141 E HA 0.172 4.435 4.350 -0.145 0.000 0.260 141 E C -1.058 175.537 176.600 -0.008 0.000 1.016 141 E CA 0.468 56.842 56.400 -0.044 0.000 0.924 141 E CB 1.319 30.952 29.700 -0.112 0.000 0.961 141 E HN 0.341 nan 8.360 nan 0.000 0.459 142 A N 3.731 126.535 122.820 -0.027 0.000 2.574 142 A HA 0.560 4.793 4.320 -0.145 0.000 0.297 142 A C -1.128 176.405 177.584 -0.086 0.000 1.062 142 A CA -0.868 51.117 52.037 -0.086 0.000 0.686 142 A CB 1.401 20.230 19.000 -0.284 0.000 1.285 142 A HN 0.441 nan 8.150 nan 0.000 0.403 143 K N 1.521 121.863 120.400 -0.097 0.000 2.274 143 K HA 0.688 4.921 4.320 -0.145 0.000 0.262 143 K C -1.550 174.982 176.600 -0.114 0.000 0.961 143 K CA -0.392 55.845 56.287 -0.083 0.000 0.833 143 K CB 1.530 33.987 32.500 -0.071 0.000 1.102 143 K HN 0.487 nan 8.250 nan 0.000 0.436 144 V N 4.361 124.212 119.914 -0.105 0.000 2.540 144 V HA 0.369 4.402 4.120 -0.145 0.000 0.302 144 V C -0.811 175.197 176.094 -0.145 0.000 1.035 144 V CA -0.812 61.390 62.300 -0.163 0.000 0.873 144 V CB 1.661 33.384 31.823 -0.166 0.000 0.992 144 V HN 0.818 nan 8.190 nan 0.000 0.428 145 Q N 2.603 122.280 119.800 -0.205 0.000 2.347 145 Q HA 0.446 4.700 4.340 -0.145 0.000 0.271 145 Q C -1.707 174.171 176.000 -0.203 0.000 1.064 145 Q CA -0.571 55.163 55.803 -0.117 0.000 0.800 145 Q CB 3.037 31.743 28.738 -0.054 0.000 1.304 145 Q HN 0.726 nan 8.270 nan 0.000 0.438 146 W N 1.930 123.235 121.300 0.009 0.000 2.376 146 W HA 0.443 5.015 4.660 -0.146 0.000 0.322 146 W C 0.132 176.636 176.519 -0.025 0.000 1.160 146 W CA -0.261 57.093 57.345 0.014 0.000 1.218 146 W CB 1.127 30.613 29.460 0.044 0.000 1.205 146 W HN 0.246 nan 8.180 nan 0.000 0.559 147 K N 2.312 122.839 120.400 0.212 0.000 2.507 147 K HA 0.577 4.810 4.320 -0.145 0.000 0.252 147 K C -1.852 174.731 176.600 -0.028 0.000 0.943 147 K CA -0.591 55.726 56.287 0.049 0.000 0.808 147 K CB 1.571 34.064 32.500 -0.012 0.000 1.142 147 K HN 0.334 nan 8.250 nan 0.000 0.426 148 V N 5.083 124.906 119.914 -0.153 0.000 2.378 148 V HA 0.178 4.211 4.120 -0.145 0.000 0.288 148 V C 0.153 176.032 176.094 -0.359 0.000 1.016 148 V CA -0.487 61.573 62.300 -0.400 0.000 0.840 148 V CB 1.200 32.701 31.823 -0.537 0.000 0.994 148 V HN 1.066 nan 8.190 nan 0.000 0.431 149 D N 3.394 123.593 120.400 -0.336 0.000 3.740 149 D HA -0.277 4.276 4.640 -0.145 0.000 0.147 149 D C 1.097 177.316 176.300 -0.136 0.000 0.885 149 D CA 1.949 55.831 54.000 -0.196 0.000 1.051 149 D CB -0.324 40.392 40.800 -0.141 0.000 0.480 149 D HN 0.612 nan 8.370 nan 0.000 0.469 150 N N 1.359 119.999 118.700 -0.100 0.000 2.515 150 N HA 0.213 4.867 4.740 -0.145 0.000 0.185 150 N C 0.133 175.602 175.510 -0.068 0.000 1.109 150 N CA 0.952 53.960 53.050 -0.071 0.000 0.903 150 N CB 0.230 38.687 38.487 -0.050 0.000 0.969 150 N HN 0.399 nan 8.380 nan 0.000 0.450 151 A N 0.717 123.485 122.820 -0.087 0.000 2.331 151 A HA 0.544 4.777 4.320 -0.145 0.000 0.320 151 A C 0.010 177.562 177.584 -0.054 0.000 1.138 151 A CA -0.607 51.390 52.037 -0.067 0.000 0.790 151 A CB 1.006 19.963 19.000 -0.072 0.000 1.206 151 A HN 0.112 nan 8.150 nan 0.000 0.470 152 L N 2.343 123.551 121.223 -0.025 0.000 2.485 152 L HA 0.074 4.327 4.340 -0.145 0.000 0.275 152 L C 0.453 177.333 176.870 0.016 0.000 1.207 152 L CA -0.128 54.715 54.840 0.005 0.000 0.855 152 L CB 0.333 42.395 42.059 0.005 0.000 1.114 152 L HN 0.657 nan 8.230 nan 0.000 0.485 153 Q N 1.727 121.566 119.800 0.065 0.000 2.205 153 Q HA 0.476 4.729 4.340 -0.145 0.000 0.249 153 Q C -0.651 175.394 176.000 0.075 0.000 0.948 153 Q CA -0.264 55.579 55.803 0.066 0.000 0.895 153 Q CB 2.051 30.855 28.738 0.111 0.000 1.249 153 Q HN 0.586 nan 8.270 nan 0.000 0.458 154 S N -1.286 114.445 115.700 0.052 0.000 2.548 154 S HA 0.549 4.932 4.470 -0.145 0.000 0.276 154 S C 0.343 174.968 174.600 0.041 0.000 1.129 154 S CA 0.370 58.600 58.200 0.049 0.000 0.931 154 S CB 1.006 64.225 63.200 0.032 0.000 1.068 154 S HN 0.849 nan 8.310 nan 0.000 0.480 155 G N 3.743 112.571 108.800 0.047 0.000 2.189 155 G HA2 -0.289 3.584 3.960 -0.145 0.000 0.267 155 G HA3 -0.289 3.584 3.960 -0.145 0.000 0.267 155 G C 0.251 175.166 174.900 0.025 0.000 0.975 155 G CA 0.844 45.965 45.100 0.035 0.000 0.644 155 G HN 1.042 nan 8.290 nan 0.000 0.537 156 N N 0.036 118.747 118.700 0.019 0.000 2.234 156 N HA 0.341 4.994 4.740 -0.145 0.000 0.227 156 N C 0.373 175.859 175.510 -0.041 0.000 1.151 156 N CA 0.673 53.716 53.050 -0.012 0.000 0.865 156 N CB 0.311 38.783 38.487 -0.024 0.000 1.066 156 N HN 0.924 nan 8.380 nan 0.000 0.515 157 S N -0.840 114.870 115.700 0.015 0.000 2.599 157 S HA 0.607 4.990 4.470 -0.145 0.000 0.287 157 S C -1.091 173.565 174.600 0.093 0.000 1.105 157 S CA -0.747 57.479 58.200 0.044 0.000 0.899 157 S CB 2.514 65.809 63.200 0.158 0.000 1.100 157 S HN 0.006 nan 8.310 nan 0.000 0.482 158 Q N 0.923 120.787 119.800 0.108 0.000 2.347 158 Q HA 0.550 4.803 4.340 -0.145 0.000 0.271 158 Q C -1.482 174.597 176.000 0.133 0.000 1.064 158 Q CA -0.453 55.409 55.803 0.099 0.000 0.800 158 Q CB 2.384 31.159 28.738 0.062 0.000 1.304 158 Q HN 0.793 nan 8.270 nan 0.000 0.438 159 E N 0.555 120.825 120.200 0.118 0.000 2.195 159 E HA 0.611 4.874 4.350 -0.145 0.000 0.271 159 E C -1.094 175.565 176.600 0.099 0.000 0.923 159 E CA -0.414 56.060 56.400 0.124 0.000 0.790 159 E CB 2.150 31.919 29.700 0.116 0.000 1.155 159 E HN 0.359 nan 8.360 nan 0.000 0.402 160 S N 1.295 117.059 115.700 0.107 0.000 2.536 160 S HA 0.691 5.074 4.470 -0.145 0.000 0.287 160 S C -1.387 173.280 174.600 0.112 0.000 1.101 160 S CA -0.658 57.597 58.200 0.092 0.000 0.950 160 S CB 0.829 64.075 63.200 0.076 0.000 1.056 160 S HN 0.217 nan 8.310 nan 0.000 0.481 161 V N 3.736 123.712 119.914 0.104 0.000 2.604 161 V HA 0.565 4.598 4.120 -0.145 0.000 0.305 161 V C 0.612 176.774 176.094 0.115 0.000 1.043 161 V CA -0.833 61.544 62.300 0.128 0.000 0.888 161 V CB 1.816 33.711 31.823 0.119 0.000 0.995 161 V HN 1.026 nan 8.190 nan 0.000 0.429 162 T N 0.881 115.509 114.554 0.124 0.000 2.788 162 T HA 0.392 4.655 4.350 -0.145 0.000 0.287 162 T C 0.005 174.794 174.700 0.149 0.000 1.007 162 T CA -0.679 61.477 62.100 0.095 0.000 1.005 162 T CB 0.867 69.763 68.868 0.047 0.000 1.012 162 T HN 0.608 nan 8.240 nan 0.000 0.530 163 E N 0.589 120.839 120.200 0.084 0.000 2.371 163 E HA 0.087 4.350 4.350 -0.145 0.000 0.257 163 E C 0.193 176.757 176.600 -0.060 0.000 1.134 163 E CA -0.376 56.074 56.400 0.084 0.000 0.919 163 E CB 0.522 30.240 29.700 0.031 0.000 1.025 163 E HN 0.720 nan 8.360 nan 0.000 0.438 164 Q N 1.285 120.973 119.800 -0.187 0.000 2.286 164 Q HA -0.089 4.164 4.340 -0.145 0.000 0.290 164 Q C -0.589 175.244 176.000 -0.278 0.000 1.049 164 Q CA 0.239 55.722 55.803 -0.533 0.000 0.923 164 Q CB 0.390 28.868 28.738 -0.432 0.000 1.183 164 Q HN 0.320 nan 8.270 nan 0.000 0.383 165 D N 1.037 121.266 120.400 -0.286 0.000 2.455 165 D HA -0.055 4.498 4.640 -0.145 0.000 0.241 165 D C 0.798 177.026 176.300 -0.120 0.000 1.138 165 D CA 0.594 54.498 54.000 -0.160 0.000 0.877 165 D CB 0.843 41.559 40.800 -0.139 0.000 1.187 165 D HN 0.578 nan 8.370 nan 0.000 0.451 166 S N 2.855 118.511 115.700 -0.073 0.000 2.515 166 S HA -0.112 4.271 4.470 -0.145 0.000 0.231 166 S C 1.513 176.095 174.600 -0.031 0.000 0.987 166 S CA 0.570 58.745 58.200 -0.042 0.000 0.936 166 S CB 0.078 63.266 63.200 -0.019 0.000 0.766 166 S HN 0.537 nan 8.310 nan 0.000 0.528 167 K N 1.331 121.706 120.400 -0.041 0.000 2.273 167 K HA 0.044 4.277 4.320 -0.145 0.000 0.206 167 K C 0.904 177.476 176.600 -0.046 0.000 1.072 167 K CA 1.098 57.366 56.287 -0.031 0.000 0.953 167 K CB 0.151 32.638 32.500 -0.021 0.000 1.043 167 K HN 0.447 nan 8.250 nan 0.000 0.477 168 D N -1.102 119.260 120.400 -0.062 0.000 2.398 168 D HA 0.088 4.641 4.640 -0.145 0.000 0.210 168 D C -0.235 175.997 176.300 -0.112 0.000 1.094 168 D CA 0.095 54.053 54.000 -0.070 0.000 0.839 168 D CB 0.716 41.488 40.800 -0.047 0.000 0.963 168 D HN 0.041 nan 8.370 nan 0.000 0.506 169 S N -0.974 114.640 115.700 -0.144 0.000 3.476 169 S HA -0.200 4.183 4.470 -0.145 0.000 0.309 169 S C 0.611 175.058 174.600 -0.255 0.000 1.222 169 S CA 1.109 59.185 58.200 -0.208 0.000 0.922 169 S CB -2.731 60.343 63.200 -0.210 0.000 1.023 169 S HN 0.836 nan 8.310 nan 0.000 0.591 170 T N -1.333 113.081 114.554 -0.233 0.000 2.897 170 T HA 0.741 5.004 4.350 -0.145 0.000 0.278 170 T C -0.219 174.179 174.700 -0.502 0.000 0.981 170 T CA -0.651 61.319 62.100 -0.217 0.000 0.973 170 T CB 0.943 69.753 68.868 -0.097 0.000 1.092 170 T HN 0.179 nan 8.240 nan 0.000 0.543 171 Y N -0.680 119.389 120.300 -0.385 0.000 2.528 171 Y HA 0.652 5.113 4.550 -0.149 0.000 0.335 171 Y C 0.589 176.064 175.900 -0.708 0.000 1.093 171 Y CA -0.873 56.904 58.100 -0.539 0.000 1.134 171 Y CB 2.398 40.451 38.460 -0.678 0.000 1.253 171 Y HN 0.732 nan 8.280 nan 0.000 0.478 172 S N 1.759 117.365 115.700 -0.157 0.000 2.568 172 S HA 0.724 5.107 4.470 -0.145 0.000 0.293 172 S C -1.683 173.062 174.600 0.242 0.000 1.089 172 S CA -0.819 57.422 58.200 0.068 0.000 0.945 172 S CB 1.879 65.136 63.200 0.094 0.000 1.077 172 S HN 0.578 nan 8.310 nan 0.000 0.485 173 L N 2.131 123.601 121.223 0.412 0.000 2.431 173 L HA 0.768 5.021 4.340 -0.145 0.000 0.266 173 L C -0.867 176.148 176.870 0.241 0.000 0.978 173 L CA -0.310 54.724 54.840 0.322 0.000 0.822 173 L CB 1.975 44.261 42.059 0.378 0.000 1.310 173 L HN 0.786 nan 8.230 nan 0.000 0.409 174 S N 2.221 118.035 115.700 0.190 0.000 2.482 174 S HA 0.714 5.097 4.470 -0.145 0.000 0.303 174 S C -0.688 174.032 174.600 0.200 0.000 1.091 174 S CA -0.584 57.730 58.200 0.190 0.000 1.057 174 S CB 1.802 65.090 63.200 0.147 0.000 1.031 174 S HN 0.653 nan 8.310 nan 0.000 0.485 175 S N 1.740 117.598 115.700 0.264 0.000 2.502 175 S HA 0.701 5.084 4.470 -0.145 0.000 0.304 175 S C -0.984 173.900 174.600 0.473 0.000 1.097 175 S CA -0.438 57.974 58.200 0.352 0.000 1.045 175 S CB 1.219 64.640 63.200 0.367 0.000 1.019 175 S HN 0.822 nan 8.310 nan 0.000 0.481 176 T N 4.969 119.716 114.554 0.322 0.000 2.809 176 T HA 0.447 4.710 4.350 -0.145 0.000 0.284 176 T C -0.940 173.740 174.700 -0.033 0.000 0.992 176 T CA -0.390 61.807 62.100 0.162 0.000 0.957 176 T CB 1.006 69.920 68.868 0.076 0.000 0.942 176 T HN 0.559 nan 8.240 nan 0.000 0.439 177 L N 3.939 124.939 121.223 -0.373 0.000 2.282 177 L HA 0.674 4.927 4.340 -0.145 0.000 0.288 177 L C -0.387 176.273 176.870 -0.349 0.000 1.033 177 L CA 0.282 54.747 54.840 -0.624 0.000 0.807 177 L CB 1.176 42.336 42.059 -1.498 0.000 1.209 177 L HN 0.557 nan 8.230 nan 0.000 0.423 178 T N 6.407 120.836 114.554 -0.208 0.000 2.824 178 T HA 0.696 4.959 4.350 -0.145 0.000 0.282 178 T C -0.592 174.056 174.700 -0.086 0.000 0.993 178 T CA -0.345 61.671 62.100 -0.139 0.000 0.967 178 T CB 1.067 69.880 68.868 -0.092 0.000 0.960 178 T HN 0.474 nan 8.240 nan 0.000 0.441 179 L N 1.886 123.069 121.223 -0.066 0.000 2.393 179 L HA 0.598 4.851 4.340 -0.145 0.000 0.260 179 L C 0.619 177.493 176.870 0.006 0.000 1.002 179 L CA -1.220 53.627 54.840 0.013 0.000 0.818 179 L CB 2.276 44.405 42.059 0.117 0.000 1.369 179 L HN 0.732 nan 8.230 nan 0.000 0.412 180 S N -0.056 115.666 115.700 0.036 0.000 2.576 180 S HA 0.035 4.418 4.470 -0.145 0.000 0.272 180 S C 0.892 175.533 174.600 0.068 0.000 1.352 180 S CA -0.210 58.010 58.200 0.032 0.000 1.021 180 S CB 0.917 64.139 63.200 0.037 0.000 0.887 180 S HN 0.784 nan 8.310 nan 0.000 0.542 181 K N 1.188 121.619 120.400 0.052 0.000 2.103 181 K HA -0.145 4.088 4.320 -0.145 0.000 0.207 181 K C 2.184 178.868 176.600 0.140 0.000 1.048 181 K CA 1.341 57.689 56.287 0.101 0.000 0.930 181 K CB -0.806 31.730 32.500 0.061 0.000 0.716 181 K HN 0.797 nan 8.250 nan 0.000 0.444 182 A N 1.215 124.086 122.820 0.085 0.000 1.930 182 A HA -0.152 4.081 4.320 -0.145 0.000 0.217 182 A C 1.576 179.195 177.584 0.059 0.000 1.175 182 A CA 1.806 53.878 52.037 0.059 0.000 0.627 182 A CB -0.339 18.682 19.000 0.034 0.000 0.815 182 A HN 0.336 nan 8.150 nan 0.000 0.443 183 D N -1.805 118.655 120.400 0.099 0.000 2.149 183 D HA -0.099 4.454 4.640 -0.145 0.000 0.201 183 D C 1.636 178.064 176.300 0.213 0.000 0.972 183 D CA 1.161 55.237 54.000 0.127 0.000 0.835 183 D CB -0.426 40.476 40.800 0.171 0.000 0.966 183 D HN 0.545 nan 8.370 nan 0.000 0.476 184 Y N 2.031 122.411 120.300 0.132 0.000 2.165 184 Y HA -0.169 4.294 4.550 -0.144 0.000 0.286 184 Y C 1.780 177.791 175.900 0.185 0.000 1.155 184 Y CA 1.584 59.802 58.100 0.197 0.000 1.164 184 Y CB -0.123 38.364 38.460 0.044 0.000 0.978 184 Y HN -0.020 nan 8.280 nan 0.000 0.513 185 E N -0.241 119.980 120.200 0.035 0.000 2.472 185 E HA -0.140 4.123 4.350 -0.145 0.000 0.200 185 E C 1.621 178.135 176.600 -0.143 0.000 1.046 185 E CA 0.587 56.942 56.400 -0.075 0.000 0.871 185 E CB -0.039 29.663 29.700 0.003 0.000 0.806 185 E HN 0.522 nan 8.360 nan 0.000 0.533 186 K N -0.229 120.013 120.400 -0.263 0.000 2.426 186 K HA 0.052 4.285 4.320 -0.145 0.000 0.193 186 K C 0.011 176.252 176.600 -0.598 0.000 1.028 186 K CA 0.415 56.418 56.287 -0.473 0.000 1.047 186 K CB 0.273 32.388 32.500 -0.642 0.000 0.821 186 K HN 0.202 nan 8.250 nan 0.000 0.513 187 H N -1.438 117.599 119.070 -0.055 0.000 2.894 187 H HA 0.238 4.707 4.556 -0.145 0.000 0.368 187 H C 0.487 175.736 175.328 -0.131 0.000 1.181 187 H CA -0.882 55.085 56.048 -0.135 0.000 1.146 187 H CB 2.267 31.876 29.762 -0.256 0.000 1.839 187 H HN -0.236 nan 8.280 nan 0.000 0.557 188 K N 0.587 120.953 120.400 -0.057 0.000 2.266 188 K HA 0.239 4.472 4.320 -0.145 0.000 0.209 188 K C -0.412 176.128 176.600 -0.099 0.000 1.065 188 K CA 0.330 56.591 56.287 -0.043 0.000 0.946 188 K CB 0.709 33.188 32.500 -0.035 0.000 1.069 188 K HN 0.296 nan 8.250 nan 0.000 0.472 189 V N 2.914 122.684 119.914 -0.240 0.000 2.406 189 V HA 0.226 4.259 4.120 -0.145 0.000 0.272 189 V C -1.087 174.704 176.094 -0.504 0.000 1.043 189 V CA -0.484 61.661 62.300 -0.259 0.000 0.915 189 V CB 0.454 32.176 31.823 -0.168 0.000 0.988 189 V HN 0.160 nan 8.190 nan 0.000 0.466 190 Y N 3.203 123.243 120.300 -0.432 0.000 2.334 190 Y HA 0.718 5.181 4.550 -0.145 0.000 0.336 190 Y C 0.380 176.146 175.900 -0.223 0.000 0.960 190 Y CA -0.381 57.493 58.100 -0.377 0.000 1.164 190 Y CB 1.852 39.925 38.460 -0.646 0.000 1.155 190 Y HN 0.726 nan 8.280 nan 0.000 0.478 191 A N 2.275 125.169 122.820 0.124 0.000 2.414 191 A HA 0.774 5.007 4.320 -0.145 0.000 0.306 191 A C -0.969 176.636 177.584 0.034 0.000 1.054 191 A CA -0.776 51.303 52.037 0.069 0.000 0.724 191 A CB 0.519 19.505 19.000 -0.024 0.000 1.267 191 A HN 0.914 nan 8.150 nan 0.000 0.418 192 c N 0.731 119.203 118.600 -0.213 0.000 2.417 192 c HA 0.868 5.351 4.570 -0.145 0.000 0.324 192 c C -0.460 173.442 174.090 -0.313 0.000 1.240 192 c CA -0.739 55.264 56.329 -0.542 0.000 1.632 192 c CB 0.318 42.177 42.510 -1.086 0.000 2.241 192 c HN 0.853 nan 8.230 nan 0.000 0.499 193 E N 1.749 121.782 120.200 -0.280 0.000 2.171 193 E HA 0.645 4.908 4.350 -0.145 0.000 0.271 193 E C -1.136 175.350 176.600 -0.189 0.000 0.916 193 E CA -0.617 55.673 56.400 -0.183 0.000 0.774 193 E CB 2.318 31.942 29.700 -0.126 0.000 1.128 193 E HN 0.607 nan 8.360 nan 0.000 0.403 194 V N 2.747 122.566 119.914 -0.159 0.000 2.487 194 V HA 0.361 4.394 4.120 -0.145 0.000 0.298 194 V C -0.419 175.608 176.094 -0.111 0.000 1.028 194 V CA -0.587 61.619 62.300 -0.156 0.000 0.860 194 V CB 2.045 33.763 31.823 -0.176 0.000 0.991 194 V HN 0.711 nan 8.190 nan 0.000 0.427 195 T N 3.931 118.427 114.554 -0.097 0.000 2.829 195 T HA 0.702 4.965 4.350 -0.145 0.000 0.280 195 T C -1.058 173.626 174.700 -0.028 0.000 0.999 195 T CA -0.479 61.585 62.100 -0.061 0.000 0.983 195 T CB 1.210 70.039 68.868 -0.065 0.000 0.968 195 T HN 0.868 nan 8.240 nan 0.000 0.446 196 H N 0.513 119.510 119.070 -0.122 0.000 3.079 196 H HA 0.263 4.731 4.556 -0.146 0.000 0.356 196 H C 0.784 176.075 175.328 -0.061 0.000 1.221 196 H CA -0.487 55.490 56.048 -0.118 0.000 1.185 196 H CB 1.450 31.112 29.762 -0.166 0.000 1.882 196 H HN 0.534 nan 8.280 nan 0.000 0.543 197 Q N 2.248 121.760 119.800 -0.481 0.000 2.173 197 Q HA -0.126 4.127 4.340 -0.145 0.000 0.208 197 Q C 1.762 177.762 176.000 -0.000 0.000 0.989 197 Q CA 1.792 57.458 55.803 -0.228 0.000 0.872 197 Q CB -0.056 28.510 28.738 -0.286 0.000 0.909 197 Q HN 0.821 nan 8.270 nan 0.000 0.420 198 G N -0.363 108.588 108.800 0.252 0.000 2.744 198 G HA2 0.085 3.958 3.960 -0.145 0.000 0.211 198 G HA3 0.085 3.958 3.960 -0.145 0.000 0.211 198 G C 0.216 175.202 174.900 0.143 0.000 1.143 198 G CA 0.005 45.261 45.100 0.259 0.000 0.788 198 G HN 0.069 nan 8.290 nan 0.000 0.534 199 L N 0.787 122.077 121.223 0.111 0.000 2.317 199 L HA 0.277 4.530 4.340 -0.145 0.000 0.281 199 L C 1.640 178.521 176.870 0.018 0.000 1.024 199 L CA -0.566 54.301 54.840 0.045 0.000 0.810 199 L CB 2.126 44.200 42.059 0.025 0.000 1.240 199 L HN 0.123 nan 8.230 nan 0.000 0.427 200 S N -0.038 115.666 115.700 0.007 0.000 2.461 200 S HA 0.021 4.404 4.470 -0.145 0.000 0.228 200 S C 0.632 175.226 174.600 -0.011 0.000 1.005 200 S CA 0.417 58.616 58.200 -0.001 0.000 0.942 200 S CB -0.099 63.100 63.200 -0.002 0.000 0.776 200 S HN 0.730 nan 8.310 nan 0.000 0.514 201 S N -0.016 115.674 115.700 -0.016 0.000 2.596 201 S HA 0.679 5.062 4.470 -0.145 0.000 0.270 201 S C -3.526 171.055 174.600 -0.032 0.000 1.155 201 S CA -1.541 56.645 58.200 -0.024 0.000 0.827 201 S CB 0.574 63.759 63.200 -0.024 0.000 1.130 201 S HN 0.046 nan 8.310 nan 0.000 0.467 202 P HA 0.312 nan 4.420 nan 0.000 0.266 202 P C -1.065 176.199 177.300 -0.061 0.000 1.195 202 P CA -0.385 62.683 63.100 -0.053 0.000 0.768 202 P CB 0.394 32.060 31.700 -0.057 0.000 0.838 203 V N 3.597 123.465 119.914 -0.077 0.000 2.427 203 V HA 0.319 4.352 4.120 -0.145 0.000 0.286 203 V C 0.174 176.207 176.094 -0.102 0.000 1.034 203 V CA 0.017 62.265 62.300 -0.087 0.000 0.893 203 V CB 1.613 33.376 31.823 -0.100 0.000 0.982 203 V HN 0.549 nan 8.190 nan 0.000 0.452 204 T N 5.800 120.300 114.554 -0.090 0.000 2.792 204 T HA 0.489 4.753 4.350 -0.145 0.000 0.280 204 T C -0.490 174.161 174.700 -0.081 0.000 0.990 204 T CA -0.831 61.214 62.100 -0.092 0.000 0.960 204 T CB 1.143 69.968 68.868 -0.072 0.000 0.939 204 T HN 0.377 nan 8.240 nan 0.000 0.439 205 K N 2.467 122.815 120.400 -0.086 0.000 2.221 205 K HA 0.783 5.016 4.320 -0.145 0.000 0.258 205 K C -0.265 176.343 176.600 0.014 0.000 0.944 205 K CA -0.691 55.568 56.287 -0.046 0.000 0.823 205 K CB 1.963 34.422 32.500 -0.069 0.000 1.113 205 K HN 0.824 nan 8.250 nan 0.000 0.431 206 S N 1.126 116.868 115.700 0.070 0.000 2.565 206 S HA 0.813 5.196 4.470 -0.145 0.000 0.269 206 S C -0.983 173.746 174.600 0.215 0.000 1.153 206 S CA -0.981 57.277 58.200 0.096 0.000 0.835 206 S CB 1.075 64.279 63.200 0.007 0.000 1.122 206 S HN 0.492 nan 8.310 nan 0.000 0.462 207 F N -0.649 119.389 119.950 0.146 0.000 2.643 207 F HA 0.750 5.190 4.527 -0.145 0.000 0.314 207 F C -1.259 174.644 175.800 0.171 0.000 1.096 207 F CA -1.093 56.989 58.000 0.137 0.000 0.953 207 F CB 1.008 40.092 39.000 0.139 0.000 1.345 207 F HN 0.501 nan 8.300 nan 0.000 0.468 208 N N 2.294 121.178 118.700 0.306 0.000 2.438 208 N HA 0.299 4.952 4.740 -0.145 0.000 0.282 208 N C -0.386 175.357 175.510 0.389 0.000 1.037 208 N CA -0.662 52.515 53.050 0.213 0.000 0.942 208 N CB 2.021 40.587 38.487 0.131 0.000 1.136 208 N HN 0.790 nan 8.380 nan 0.000 0.481 209 R N 0.000 120.691 120.500 0.318 0.000 2.786 209 R HA 0.000 4.253 4.340 -0.145 0.000 0.208 209 R CA 0.000 56.281 56.100 0.302 0.000 0.921 209 R CB 0.000 30.311 30.300 0.018 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535