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 1cp2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRQVAIYGKG GIGKSTTTQN LTSGLHAMGK TIMVVGCDPK ADSTRLLLGG DATA SEQUENCE LAQKSVLDTL REEGEDVELD SILKEGYGGI RCVESGGPEP GVGCAGRGII DATA SEQUENCE TSINMLEQLG AYTDDLDYVF YDVLGDVVCG GFAMPIREGK AQEIYIVASG DATA SEQUENCE EMMALYAANN ISKGIQKYAK SGGVRLGGII CNSRKVANEY ELLDAFAKEL DATA SEQUENCE GSQLIHFVPR SPMVTKAEIN KQTVIEYDPT CEQAEEYREL ARKVDANELF DATA SEQUENCE VIPKPMTQER LEEILMQYG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.204 176.300 -0.160 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.107 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.019 0.000 1.302 2 R N 3.438 123.756 120.500 -0.304 0.000 2.254 2 R HA 0.384 4.724 4.340 0.000 0.000 0.318 2 R C -0.829 175.383 176.300 -0.146 0.000 1.031 2 R CA -0.423 55.503 56.100 -0.290 0.000 0.905 2 R CB 1.156 31.144 30.300 -0.522 0.000 1.050 2 R HN 0.589 nan 8.270 nan 0.000 0.456 3 Q N 2.525 122.290 119.800 -0.060 0.000 2.431 3 Q HA 0.302 4.642 4.340 0.000 0.000 0.249 3 Q C -0.777 175.255 176.000 0.054 0.000 1.025 3 Q CA -0.505 55.330 55.803 0.053 0.000 0.835 3 Q CB 1.810 30.600 28.738 0.087 0.000 1.207 3 Q HN 0.276 nan 8.270 nan 0.000 0.490 4 V N 1.158 121.079 119.914 0.013 0.000 2.581 4 V HA 0.805 4.925 4.120 0.000 0.000 0.303 4 V C -0.313 175.936 176.094 0.257 0.000 1.041 4 V CA -0.848 61.493 62.300 0.069 0.000 0.907 4 V CB 1.772 33.503 31.823 -0.153 0.000 0.994 4 V HN 0.766 nan 8.190 nan 0.000 0.442 5 A N 4.841 127.865 122.820 0.340 0.000 2.355 5 A HA 0.853 5.173 4.320 0.000 0.000 0.317 5 A C -0.983 176.867 177.584 0.444 0.000 1.094 5 A CA -0.513 51.768 52.037 0.406 0.000 0.764 5 A CB 0.964 20.211 19.000 0.412 0.000 1.230 5 A HN 0.583 nan 8.150 nan 0.000 0.448 6 I N 2.902 123.687 120.570 0.358 0.000 2.328 6 I HA 0.305 4.475 4.170 0.000 0.000 0.287 6 I C -0.942 175.276 176.117 0.168 0.000 1.012 6 I CA -0.383 61.112 61.300 0.324 0.000 1.195 6 I CB -0.053 38.100 38.000 0.255 0.000 1.350 6 I HN 0.567 nan 8.210 nan 0.000 0.464 7 Y N 3.525 123.921 120.300 0.159 0.000 2.496 7 Y HA 0.814 5.362 4.550 -0.004 0.000 0.331 7 Y C 0.930 176.876 175.900 0.076 0.000 1.140 7 Y CA -0.381 57.780 58.100 0.101 0.000 1.166 7 Y CB 2.228 40.740 38.460 0.087 0.000 1.249 7 Y HN 0.679 nan 8.280 nan 0.000 0.479 8 G N 1.042 109.957 108.800 0.191 0.000 2.358 8 G HA2 0.298 4.258 3.960 0.000 0.000 0.301 8 G HA3 0.298 4.258 3.960 0.000 0.000 0.301 8 G C -1.863 173.063 174.900 0.042 0.000 1.539 8 G CA -1.363 43.801 45.100 0.107 0.000 0.893 8 G HN 0.637 nan 8.290 nan 0.000 0.636 9 K N -0.118 120.299 120.400 0.027 0.000 2.138 9 K HA 0.661 4.981 4.320 0.000 0.000 0.251 9 K C 0.774 177.361 176.600 -0.020 0.000 1.015 9 K CA 0.060 56.346 56.287 -0.002 0.000 0.917 9 K CB 0.960 33.466 32.500 0.010 0.000 1.021 9 K HN 0.866 nan 8.250 nan 0.000 0.485 10 G N -1.249 107.531 108.800 -0.034 0.000 2.580 10 G HA2 0.405 4.365 3.960 0.000 0.000 0.278 10 G HA3 0.405 4.365 3.960 0.000 0.000 0.278 10 G C 0.674 175.558 174.900 -0.027 0.000 1.212 10 G CA -0.532 44.548 45.100 -0.034 0.000 0.939 10 G HN 1.097 nan 8.290 nan 0.000 0.513 11 G N -1.116 107.668 108.800 -0.027 0.000 2.179 11 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 11 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 11 G C 0.845 175.728 174.900 -0.029 0.000 0.977 11 G CA 0.959 46.044 45.100 -0.025 0.000 0.641 11 G HN 1.707 nan 8.290 nan 0.000 0.533 12 I N -3.708 116.843 120.570 -0.031 0.000 4.050 12 I HA 0.605 4.775 4.170 0.000 0.000 0.327 12 I C 1.340 177.434 176.117 -0.040 0.000 1.473 12 I CA 0.350 61.627 61.300 -0.038 0.000 1.124 12 I CB 0.586 38.560 38.000 -0.043 0.000 1.129 12 I HN 1.172 nan 8.210 nan 0.000 0.428 13 G N 2.894 111.673 108.800 -0.035 0.000 2.160 13 G HA2 -0.346 3.614 3.960 0.000 0.000 0.244 13 G HA3 -0.346 3.614 3.960 0.000 0.000 0.244 13 G C 0.878 175.758 174.900 -0.034 0.000 1.022 13 G CA 0.674 45.752 45.100 -0.036 0.000 0.741 13 G HN 0.645 nan 8.290 nan 0.000 0.508 14 K N 0.139 120.522 120.400 -0.028 0.000 2.063 14 K HA -0.080 4.240 4.320 0.000 0.000 0.208 14 K C 2.439 179.018 176.600 -0.035 0.000 1.048 14 K CA 1.987 58.263 56.287 -0.018 0.000 0.928 14 K CB -0.322 32.176 32.500 -0.003 0.000 0.713 14 K HN 0.340 nan 8.250 nan 0.000 0.442 15 S N 0.121 115.793 115.700 -0.046 0.000 2.428 15 S HA -0.065 4.405 4.470 0.000 0.000 0.230 15 S C 1.748 176.289 174.600 -0.098 0.000 1.014 15 S CA 1.419 59.580 58.200 -0.064 0.000 0.957 15 S CB -0.130 63.038 63.200 -0.054 0.000 0.784 15 S HN 0.447 nan 8.310 nan 0.000 0.499 16 T N 1.829 116.327 114.554 -0.095 0.000 2.777 16 T HA -0.078 4.272 4.350 0.000 0.000 0.266 16 T C 2.060 176.645 174.700 -0.191 0.000 1.040 16 T CA 1.587 63.609 62.100 -0.131 0.000 1.141 16 T CB -0.564 68.248 68.868 -0.094 0.000 0.868 16 T HN 0.382 nan 8.240 nan 0.000 0.444 17 T N 1.765 116.243 114.554 -0.127 0.000 2.746 17 T HA -0.111 4.239 4.350 0.000 0.000 0.267 17 T C 2.251 176.828 174.700 -0.204 0.000 1.039 17 T CA 1.604 63.630 62.100 -0.123 0.000 1.142 17 T CB -0.616 68.247 68.868 -0.009 0.000 0.866 17 T HN 0.411 nan 8.240 nan 0.000 0.444 18 T N 2.341 116.789 114.554 -0.176 0.000 2.622 18 T HA -0.157 4.193 4.350 0.000 0.000 0.266 18 T C 2.152 176.639 174.700 -0.354 0.000 1.047 18 T CA 1.361 63.316 62.100 -0.241 0.000 1.159 18 T CB -0.392 68.386 68.868 -0.151 0.000 0.863 18 T HN 0.487 nan 8.240 nan 0.000 0.422 19 Q N 0.733 120.361 119.800 -0.287 0.000 2.096 19 Q HA -0.089 4.251 4.340 0.000 0.000 0.204 19 Q C 2.450 178.229 176.000 -0.369 0.000 0.982 19 Q CA 1.083 56.713 55.803 -0.289 0.000 0.850 19 Q CB -0.204 28.402 28.738 -0.220 0.000 0.901 19 Q HN 0.477 nan 8.270 nan 0.000 0.422 20 N N 0.541 118.942 118.700 -0.498 0.000 2.244 20 N HA -0.134 4.606 4.740 0.000 0.000 0.183 20 N C 1.819 176.983 175.510 -0.576 0.000 1.016 20 N CA 0.751 53.333 53.050 -0.780 0.000 0.866 20 N CB -0.041 37.444 38.487 -1.669 0.000 0.980 20 N HN 0.161 nan 8.380 nan 0.000 0.430 21 L N 1.641 122.603 121.223 -0.436 0.000 2.027 21 L HA -0.126 4.214 4.340 0.000 0.000 0.206 21 L C 2.511 179.158 176.870 -0.372 0.000 1.074 21 L CA 1.973 56.614 54.840 -0.331 0.000 0.745 21 L CB -1.454 40.391 42.059 -0.358 0.000 0.898 21 L HN 0.212 nan 8.230 nan 0.000 0.433 22 T N -3.880 110.384 114.554 -0.483 0.000 2.720 22 T HA -0.184 4.166 4.350 0.000 0.000 0.268 22 T C 2.039 176.655 174.700 -0.139 0.000 1.037 22 T CA 1.631 63.491 62.100 -0.399 0.000 1.144 22 T CB -1.059 67.573 68.868 -0.394 0.000 0.864 22 T HN 0.346 nan 8.240 nan 0.000 0.444 23 S N 1.434 117.071 115.700 -0.105 0.000 2.374 23 S HA -0.036 4.434 4.470 0.000 0.000 0.227 23 S C 2.382 177.022 174.600 0.065 0.000 1.037 23 S CA 1.377 59.616 58.200 0.065 0.000 1.024 23 S CB -1.199 61.944 63.200 -0.095 0.000 0.861 23 S HN 0.819 nan 8.310 nan 0.000 0.456 24 G N 0.974 109.751 108.800 -0.037 0.000 2.422 24 G HA2 -0.116 3.844 3.960 0.000 0.000 0.218 24 G HA3 -0.116 3.844 3.960 0.000 0.000 0.218 24 G C 1.305 176.194 174.900 -0.019 0.000 1.146 24 G CA 0.564 45.653 45.100 -0.019 0.000 0.769 24 G HN 0.465 nan 8.290 nan 0.000 0.547 25 L N -0.253 120.943 121.223 -0.045 0.000 2.217 25 L HA 0.005 4.345 4.340 0.000 0.000 0.211 25 L C 2.611 179.532 176.870 0.085 0.000 1.107 25 L CA 0.959 55.788 54.840 -0.020 0.000 0.783 25 L CB -0.408 41.561 42.059 -0.151 0.000 0.919 25 L HN 0.260 nan 8.230 nan 0.000 0.442 26 H N 1.010 120.078 119.070 -0.003 0.000 2.321 26 H HA -0.134 4.423 4.556 0.000 0.000 0.300 26 H C 2.084 177.425 175.328 0.021 0.000 1.087 26 H CA 1.426 57.481 56.048 0.013 0.000 1.319 26 H CB -0.111 29.664 29.762 0.021 0.000 1.379 26 H HN 0.220 nan 8.280 nan 0.000 0.501 27 A N 0.483 123.195 122.820 -0.179 0.000 2.084 27 A HA -0.136 4.184 4.320 0.000 0.000 0.221 27 A C 2.109 179.644 177.584 -0.082 0.000 1.161 27 A CA 1.670 53.579 52.037 -0.213 0.000 0.653 27 A CB -0.756 18.188 19.000 -0.093 0.000 0.802 27 A HN 0.546 nan 8.150 nan 0.000 0.457 28 M N -0.856 118.743 119.600 -0.002 0.000 2.626 28 M HA 0.242 4.722 4.480 0.000 0.000 0.262 28 M C 1.173 177.516 176.300 0.072 0.000 1.256 28 M CA 0.550 55.872 55.300 0.038 0.000 0.981 28 M CB 0.171 32.809 32.600 0.064 0.000 1.492 28 M HN 0.534 nan 8.290 nan 0.000 0.474 29 G N 0.704 109.551 108.800 0.077 0.000 2.166 29 G HA2 -0.233 3.727 3.960 0.000 0.000 0.260 29 G HA3 -0.233 3.727 3.960 0.000 0.000 0.260 29 G C 0.024 175.002 174.900 0.131 0.000 0.986 29 G CA 0.161 45.322 45.100 0.102 0.000 0.683 29 G HN 0.369 nan 8.290 nan 0.000 0.527 30 K N 0.832 121.331 120.400 0.165 0.000 2.249 30 K HA 0.465 4.785 4.320 0.000 0.000 0.280 30 K C 0.240 176.940 176.600 0.167 0.000 1.033 30 K CA -0.034 56.371 56.287 0.196 0.000 0.946 30 K CB 1.131 33.788 32.500 0.261 0.000 1.005 30 K HN 0.104 nan 8.250 nan 0.000 0.469 31 T N 3.837 118.477 114.554 0.143 0.000 2.767 31 T HA 0.569 4.919 4.350 0.000 0.000 0.284 31 T C 0.235 175.011 174.700 0.127 0.000 0.973 31 T CA -0.432 61.717 62.100 0.082 0.000 0.996 31 T CB 0.301 69.197 68.868 0.046 0.000 0.927 31 T HN 0.325 nan 8.240 nan 0.000 0.456 32 I N 2.965 123.587 120.570 0.086 0.000 2.769 32 I HA 0.579 4.749 4.170 0.000 0.000 0.298 32 I C -0.539 175.605 176.117 0.046 0.000 1.128 32 I CA -0.974 60.404 61.300 0.130 0.000 1.031 32 I CB 2.435 40.526 38.000 0.152 0.000 1.235 32 I HN 0.464 nan 8.210 nan 0.000 0.423 33 M N 5.327 124.960 119.600 0.054 0.000 2.326 33 M HA 0.671 5.151 4.480 0.000 0.000 0.306 33 M C -2.022 174.272 176.300 -0.010 0.000 1.054 33 M CA -0.579 54.698 55.300 -0.039 0.000 0.922 33 M CB 1.925 34.434 32.600 -0.151 0.000 1.632 33 M HN 0.339 nan 8.290 nan 0.000 0.436 34 V N 5.350 125.238 119.914 -0.043 0.000 2.417 34 V HA 0.542 4.662 4.120 0.000 0.000 0.291 34 V C -0.728 175.311 176.094 -0.092 0.000 1.024 34 V CA -0.710 61.567 62.300 -0.038 0.000 0.861 34 V CB 1.643 33.439 31.823 -0.045 0.000 0.985 34 V HN 0.696 nan 8.190 nan 0.000 0.436 35 V N 3.826 123.660 119.914 -0.132 0.000 2.350 35 V HA 0.587 4.707 4.120 0.000 0.000 0.285 35 V C 0.798 176.897 176.094 0.008 0.000 1.014 35 V CA -0.518 61.723 62.300 -0.098 0.000 0.831 35 V CB 1.476 33.185 31.823 -0.189 0.000 1.000 35 V HN 0.943 nan 8.190 nan 0.000 0.433 36 G N 2.443 111.256 108.800 0.021 0.000 2.380 36 G HA2 0.364 4.324 3.960 0.000 0.000 0.262 36 G HA3 0.364 4.324 3.960 0.000 0.000 0.262 36 G C 0.145 175.094 174.900 0.081 0.000 1.243 36 G CA -0.104 45.021 45.100 0.042 0.000 0.865 36 G HN 0.846 nan 8.290 nan 0.000 0.513 37 C N 2.422 121.784 119.300 0.103 0.000 3.061 37 C HA 0.297 4.757 4.460 0.000 0.000 0.249 37 C C -0.075 175.025 174.990 0.183 0.000 2.060 37 C CA -0.784 58.320 59.018 0.143 0.000 1.649 37 C CB -0.910 26.930 27.740 0.168 0.000 3.268 37 C HN 0.789 nan 8.230 nan 0.000 0.457 38 D N 0.994 121.469 120.400 0.126 0.000 2.421 38 D HA 0.293 4.933 4.640 0.000 0.000 0.254 38 D C -1.184 175.174 176.300 0.096 0.000 1.238 38 D CA -1.440 52.625 54.000 0.108 0.000 0.919 38 D CB 1.841 42.652 40.800 0.019 0.000 1.152 38 D HN 0.008 nan 8.370 nan 0.000 0.552 39 P HA -0.175 nan 4.420 nan 0.000 0.219 39 P C 1.095 178.427 177.300 0.055 0.000 1.146 39 P CA 0.623 63.787 63.100 0.106 0.000 0.808 39 P CB 0.495 32.289 31.700 0.156 0.000 0.779 40 K N 0.143 120.561 120.400 0.030 0.000 2.002 40 K HA 0.015 4.335 4.320 0.000 0.000 0.209 40 K C 1.503 178.103 176.600 0.001 0.000 1.048 40 K CA 1.229 57.520 56.287 0.006 0.000 0.930 40 K CB -0.734 31.755 32.500 -0.019 0.000 0.714 40 K HN 0.191 nan 8.250 nan 0.000 0.438 41 A N 0.489 123.306 122.820 -0.004 0.000 2.437 41 A HA 0.303 4.624 4.320 0.000 0.000 0.292 41 A C -1.077 176.503 177.584 -0.008 0.000 1.173 41 A CA -0.668 51.363 52.037 -0.011 0.000 0.785 41 A CB 1.055 20.041 19.000 -0.023 0.000 1.351 41 A HN 0.139 nan 8.150 nan 0.000 0.431 42 D N 0.402 120.793 120.400 -0.015 0.000 2.316 42 D HA 0.285 4.925 4.640 0.000 0.000 0.245 42 D C 0.397 176.681 176.300 -0.027 0.000 1.171 42 D CA 0.048 54.039 54.000 -0.015 0.000 0.856 42 D CB 1.107 41.897 40.800 -0.017 0.000 1.090 42 D HN 0.304 nan 8.370 nan 0.000 0.476 43 S N 1.793 117.480 115.700 -0.022 0.000 2.561 43 S HA -0.079 4.392 4.470 0.000 0.000 0.225 43 S C 1.578 176.149 174.600 -0.049 0.000 0.977 43 S CA 0.782 58.962 58.200 -0.034 0.000 0.926 43 S CB 0.226 63.416 63.200 -0.016 0.000 0.769 43 S HN 0.737 nan 8.310 nan 0.000 0.533 44 T N -2.128 112.401 114.554 -0.041 0.000 3.087 44 T HA 0.302 4.652 4.350 0.000 0.000 0.283 44 T C 1.132 175.809 174.700 -0.038 0.000 0.956 44 T CA -0.464 61.610 62.100 -0.044 0.000 0.894 44 T CB -0.046 68.802 68.868 -0.034 0.000 1.160 44 T HN 0.099 nan 8.240 nan 0.000 0.532 45 R N 0.677 121.156 120.500 -0.036 0.000 2.159 45 R HA 0.172 4.512 4.340 0.000 0.000 0.237 45 R C 1.780 178.059 176.300 -0.035 0.000 1.131 45 R CA 1.170 57.252 56.100 -0.029 0.000 0.982 45 R CB -0.384 29.900 30.300 -0.027 0.000 0.868 45 R HN 0.439 nan 8.270 nan 0.000 0.453 46 L N -0.326 120.864 121.223 -0.055 0.000 2.375 46 L HA -0.011 4.329 4.340 0.000 0.000 0.215 46 L C 1.857 178.688 176.870 -0.065 0.000 1.108 46 L CA 0.357 55.154 54.840 -0.072 0.000 0.830 46 L CB -0.013 41.977 42.059 -0.114 0.000 0.959 46 L HN 0.234 nan 8.230 nan 0.000 0.457 47 L N -0.482 120.712 121.223 -0.048 0.000 2.127 47 L HA -0.077 4.263 4.340 0.000 0.000 0.203 47 L C 1.445 178.332 176.870 0.029 0.000 1.080 47 L CA 0.718 55.556 54.840 -0.004 0.000 0.768 47 L CB -0.041 42.009 42.059 -0.015 0.000 0.924 47 L HN 0.196 nan 8.230 nan 0.000 0.444 48 L N 0.772 121.997 121.223 0.003 0.000 2.939 48 L HA 0.200 4.540 4.340 0.000 0.000 0.239 48 L C 1.305 178.183 176.870 0.013 0.000 1.325 48 L CA -0.054 54.791 54.840 0.009 0.000 1.170 48 L CB -0.855 41.202 42.059 -0.004 0.000 1.538 48 L HN 0.383 nan 8.230 nan 0.000 0.452 49 G N 0.458 109.272 108.800 0.024 0.000 2.320 49 G HA2 -0.308 3.652 3.960 0.000 0.000 0.291 49 G HA3 -0.308 3.652 3.960 0.000 0.000 0.291 49 G C 0.969 175.877 174.900 0.013 0.000 0.994 49 G CA 0.669 45.784 45.100 0.025 0.000 0.760 49 G HN 0.858 nan 8.290 nan 0.000 0.514 50 G N -2.284 106.517 108.800 0.002 0.000 2.143 50 G HA2 0.041 4.001 3.960 0.000 0.000 0.175 50 G HA3 0.041 4.001 3.960 0.000 0.000 0.175 50 G C 0.145 175.045 174.900 -0.001 0.000 1.004 50 G CA 0.285 45.385 45.100 -0.001 0.000 0.671 50 G HN 1.464 nan 8.290 nan 0.000 0.512 51 L N 1.570 122.792 121.223 -0.002 0.000 2.260 51 L HA 0.777 5.117 4.340 0.000 0.000 0.289 51 L C 0.979 177.846 176.870 -0.006 0.000 1.057 51 L CA 0.205 55.043 54.840 -0.002 0.000 0.811 51 L CB 1.114 43.172 42.059 -0.001 0.000 1.184 51 L HN 0.509 nan 8.230 nan 0.000 0.429 52 A N 6.062 128.880 122.820 -0.005 0.000 3.091 52 A HA 0.224 4.545 4.320 0.000 0.000 0.264 52 A C 0.448 178.030 177.584 -0.004 0.000 1.673 52 A CA -0.554 51.480 52.037 -0.005 0.000 1.362 52 A CB -0.857 18.141 19.000 -0.003 0.000 1.137 52 A HN 0.783 nan 8.150 nan 0.000 0.617 53 Q N 0.556 120.352 119.800 -0.006 0.000 2.352 53 Q HA -0.043 4.297 4.340 0.000 0.000 0.326 53 Q C -0.036 175.962 176.000 -0.003 0.000 1.135 53 Q CA 0.468 56.267 55.803 -0.006 0.000 1.000 53 Q CB 0.520 29.252 28.738 -0.009 0.000 1.237 53 Q HN 0.479 nan 8.270 nan 0.000 0.409 54 K N 1.452 121.851 120.400 -0.002 0.000 2.319 54 K HA 0.074 4.394 4.320 0.000 0.000 0.265 54 K C -0.312 176.289 176.600 0.002 0.000 1.000 54 K CA 0.190 56.478 56.287 0.001 0.000 0.943 54 K CB 0.721 33.221 32.500 0.001 0.000 0.950 54 K HN 0.812 nan 8.250 nan 0.000 0.485 55 S N 1.361 117.064 115.700 0.006 0.000 2.652 55 S HA 0.100 4.570 4.470 0.000 0.000 0.270 55 S C 1.264 175.869 174.600 0.010 0.000 1.243 55 S CA -0.879 57.327 58.200 0.009 0.000 0.999 55 S CB 1.506 64.714 63.200 0.014 0.000 0.973 55 S HN 0.369 nan 8.310 nan 0.000 0.544 56 V N 1.471 121.393 119.914 0.014 0.000 2.287 56 V HA -0.162 3.958 4.120 0.000 0.000 0.248 56 V C 2.427 178.529 176.094 0.013 0.000 1.053 56 V CA 1.865 64.174 62.300 0.015 0.000 1.027 56 V CB -1.048 30.789 31.823 0.023 0.000 0.646 56 V HN 0.795 nan 8.190 nan 0.000 0.447 57 L N -0.481 120.750 121.223 0.013 0.000 2.017 57 L HA -0.173 4.167 4.340 0.000 0.000 0.208 57 L C 2.452 179.326 176.870 0.008 0.000 1.073 57 L CA 1.795 56.641 54.840 0.010 0.000 0.745 57 L CB -0.973 41.091 42.059 0.009 0.000 0.894 57 L HN 0.389 nan 8.230 nan 0.000 0.432 58 D N -0.083 120.322 120.400 0.008 0.000 2.108 58 D HA -0.175 4.466 4.640 0.000 0.000 0.190 58 D C 2.035 178.338 176.300 0.006 0.000 0.995 58 D CA 2.014 56.018 54.000 0.007 0.000 0.834 58 D CB -0.445 40.359 40.800 0.006 0.000 0.967 58 D HN 0.217 nan 8.370 nan 0.000 0.446 59 T N 1.516 116.073 114.554 0.005 0.000 2.620 59 T HA -0.223 4.128 4.350 0.000 0.000 0.267 59 T C 2.034 176.737 174.700 0.005 0.000 1.044 59 T CA 1.059 63.162 62.100 0.004 0.000 1.161 59 T CB -0.577 68.294 68.868 0.004 0.000 0.862 59 T HN -0.002 nan 8.240 nan 0.000 0.438 60 L N 0.839 122.065 121.223 0.006 0.000 2.012 60 L HA -0.081 4.259 4.340 0.000 0.000 0.210 60 L C 2.631 179.504 176.870 0.005 0.000 1.073 60 L CA 1.707 56.551 54.840 0.006 0.000 0.748 60 L CB -0.507 41.556 42.059 0.007 0.000 0.891 60 L HN 0.185 nan 8.230 nan 0.000 0.431 61 R N -0.824 119.678 120.500 0.005 0.000 2.094 61 R HA -0.233 4.107 4.340 0.000 0.000 0.239 61 R C 2.045 178.347 176.300 0.003 0.000 1.137 61 R CA 1.905 58.007 56.100 0.004 0.000 0.943 61 R CB -0.479 29.824 30.300 0.004 0.000 0.850 61 R HN 0.505 nan 8.270 nan 0.000 0.433 62 E N 1.093 121.295 120.200 0.003 0.000 1.983 62 E HA -0.151 4.199 4.350 0.000 0.000 0.202 62 E C 1.463 178.065 176.600 0.002 0.000 0.944 62 E CA 0.639 57.041 56.400 0.003 0.000 0.903 62 E CB 0.024 29.726 29.700 0.002 0.000 0.843 62 E HN 0.167 nan 8.360 nan 0.000 0.542 63 E N 0.384 120.586 120.200 0.002 0.000 2.476 63 E HA -0.210 4.140 4.350 0.000 0.000 0.206 63 E C 0.973 177.574 176.600 0.003 0.000 1.079 63 E CA 0.365 56.767 56.400 0.002 0.000 0.891 63 E CB -0.470 29.231 29.700 0.002 0.000 0.821 63 E HN 0.548 nan 8.360 nan 0.000 0.572 64 G N 1.602 110.404 108.800 0.003 0.000 2.622 64 G HA2 -0.471 3.489 3.960 0.000 0.000 0.307 64 G HA3 -0.471 3.489 3.960 0.000 0.000 0.307 64 G C 0.734 175.636 174.900 0.004 0.000 1.226 64 G CA 0.685 45.787 45.100 0.003 0.000 0.997 64 G HN 0.448 nan 8.290 nan 0.000 0.551 65 E N 0.422 120.624 120.200 0.004 0.000 2.102 65 E HA 0.008 4.358 4.350 0.000 0.000 0.190 65 E C 0.454 177.056 176.600 0.005 0.000 0.971 65 E CA 0.653 57.055 56.400 0.005 0.000 0.821 65 E CB -0.079 29.623 29.700 0.004 0.000 0.777 65 E HN 0.441 nan 8.360 nan 0.000 0.460 66 D N 1.910 122.313 120.400 0.004 0.000 2.736 66 D HA 0.009 4.649 4.640 0.000 0.000 0.228 66 D C -0.741 175.561 176.300 0.004 0.000 1.077 66 D CA 0.216 54.218 54.000 0.004 0.000 1.096 66 D CB 0.154 40.956 40.800 0.002 0.000 1.138 66 D HN -0.071 nan 8.370 nan 0.000 0.461 67 V N 1.788 121.705 119.914 0.005 0.000 2.427 67 V HA 0.031 4.151 4.120 0.000 0.000 0.268 67 V C 0.814 176.910 176.094 0.005 0.000 1.046 67 V CA -0.481 61.823 62.300 0.005 0.000 0.970 67 V CB 0.892 32.720 31.823 0.008 0.000 1.001 67 V HN 0.126 nan 8.190 nan 0.000 0.476 68 E N 3.052 123.253 120.200 0.002 0.000 2.283 68 E HA 0.178 4.528 4.350 0.000 0.000 0.278 68 E C 0.722 177.320 176.600 -0.002 0.000 1.027 68 E CA -0.541 55.858 56.400 -0.000 0.000 0.843 68 E CB 2.001 31.700 29.700 -0.002 0.000 1.062 68 E HN 0.524 nan 8.360 nan 0.000 0.401 69 L N 3.207 124.427 121.223 -0.004 0.000 2.042 69 L HA -0.187 4.153 4.340 0.000 0.000 0.210 69 L C 1.233 178.093 176.870 -0.016 0.000 1.076 69 L CA 1.896 56.730 54.840 -0.010 0.000 0.749 69 L CB -0.124 41.927 42.059 -0.013 0.000 0.893 69 L HN 0.422 nan 8.230 nan 0.000 0.432 70 D N -1.178 119.213 120.400 -0.015 0.000 2.350 70 D HA -0.101 4.539 4.640 0.000 0.000 0.216 70 D C 2.261 178.552 176.300 -0.015 0.000 0.968 70 D CA 1.171 55.160 54.000 -0.018 0.000 0.894 70 D CB 0.097 40.887 40.800 -0.016 0.000 0.909 70 D HN 0.587 nan 8.370 nan 0.000 0.520 71 S N 0.610 116.303 115.700 -0.011 0.000 2.377 71 S HA -0.079 4.391 4.470 0.000 0.000 0.223 71 S C 2.243 176.837 174.600 -0.010 0.000 1.030 71 S CA 0.321 58.516 58.200 -0.009 0.000 0.970 71 S CB -0.546 62.651 63.200 -0.005 0.000 0.830 71 S HN 0.468 nan 8.310 nan 0.000 0.473 72 I N -1.307 119.256 120.570 -0.010 0.000 2.716 72 I HA 0.369 4.539 4.170 0.000 0.000 0.259 72 I C 0.415 176.519 176.117 -0.022 0.000 1.172 72 I CA 0.103 61.396 61.300 -0.011 0.000 1.478 72 I CB -0.072 37.925 38.000 -0.005 0.000 1.104 72 I HN 0.182 nan 8.210 nan 0.000 0.439 73 L N 2.839 124.044 121.223 -0.030 0.000 2.298 73 L HA 0.549 4.889 4.340 0.000 0.000 0.284 73 L C -0.935 175.911 176.870 -0.039 0.000 1.013 73 L CA -0.298 54.516 54.840 -0.044 0.000 0.824 73 L CB 0.999 43.022 42.059 -0.060 0.000 1.221 73 L HN 0.003 nan 8.230 nan 0.000 0.418 74 K N 4.868 125.245 120.400 -0.038 0.000 2.323 74 K HA 0.389 4.709 4.320 0.000 0.000 0.259 74 K C -0.803 175.772 176.600 -0.041 0.000 0.947 74 K CA -0.520 55.747 56.287 -0.034 0.000 0.819 74 K CB 1.881 34.366 32.500 -0.025 0.000 1.109 74 K HN 0.587 nan 8.250 nan 0.000 0.429 75 E N 1.678 121.851 120.200 -0.045 0.000 2.290 75 E HA 0.230 4.580 4.350 0.000 0.000 0.277 75 E C 0.324 176.897 176.600 -0.046 0.000 1.035 75 E CA -0.236 56.130 56.400 -0.057 0.000 0.873 75 E CB 1.085 30.746 29.700 -0.066 0.000 1.029 75 E HN 0.748 nan 8.360 nan 0.000 0.419 76 G N 2.163 110.937 108.800 -0.044 0.000 3.341 76 G HA2 0.052 4.012 3.960 0.000 0.000 0.177 76 G HA3 0.052 4.012 3.960 0.000 0.000 0.177 76 G C -0.933 173.966 174.900 -0.003 0.000 1.236 76 G CA -0.588 44.509 45.100 -0.005 0.000 0.888 76 G HN 0.539 nan 8.290 nan 0.000 0.644 77 Y N 1.987 122.249 120.300 -0.064 0.000 2.802 77 Y HA 0.304 4.854 4.550 -0.000 0.000 0.333 77 Y C 1.410 177.233 175.900 -0.127 0.000 1.244 77 Y CA 0.955 59.027 58.100 -0.047 0.000 1.558 77 Y CB 0.064 38.519 38.460 -0.009 0.000 1.233 77 Y HN 1.073 nan 8.280 nan 0.000 0.547 78 G N 3.976 112.270 108.800 -0.844 0.000 2.321 78 G HA2 -0.096 3.865 3.960 0.000 0.000 0.287 78 G HA3 -0.096 3.865 3.960 0.000 0.000 0.287 78 G C 0.971 175.346 174.900 -0.875 0.000 1.018 78 G CA 0.814 45.314 45.100 -0.999 0.000 0.855 78 G HN 2.139 nan 8.290 nan 0.000 0.507 79 G N -1.723 106.812 108.800 -0.441 0.000 2.157 79 G HA2 -0.223 3.737 3.960 0.000 0.000 0.239 79 G HA3 -0.223 3.737 3.960 0.000 0.000 0.239 79 G C 0.414 175.183 174.900 -0.219 0.000 0.982 79 G CA 0.159 45.086 45.100 -0.289 0.000 0.650 79 G HN 1.304 nan 8.290 nan 0.000 0.527 80 I N 2.194 122.640 120.570 -0.208 0.000 2.587 80 I HA 0.157 4.327 4.170 0.000 0.000 0.284 80 I C 1.235 177.303 176.117 -0.081 0.000 1.134 80 I CA -0.102 61.129 61.300 -0.113 0.000 1.410 80 I CB 0.410 38.371 38.000 -0.065 0.000 1.392 80 I HN 0.098 nan 8.210 nan 0.000 0.545 81 R N 5.915 126.370 120.500 -0.075 0.000 2.296 81 R HA 0.344 4.684 4.340 0.000 0.000 0.323 81 R C -1.028 175.229 176.300 -0.071 0.000 1.067 81 R CA -0.460 55.594 56.100 -0.076 0.000 0.946 81 R CB 0.218 30.464 30.300 -0.091 0.000 0.991 81 R HN 0.549 nan 8.270 nan 0.000 0.448 82 C N 2.916 122.179 119.300 -0.061 0.000 2.376 82 C HA 0.704 5.164 4.460 0.000 0.000 0.335 82 C C 0.233 175.192 174.990 -0.051 0.000 1.229 82 C CA -0.785 58.201 59.018 -0.054 0.000 1.867 82 C CB 1.341 29.057 27.740 -0.041 0.000 2.319 82 C HN 0.684 nan 8.230 nan 0.000 0.515 83 V N 2.757 122.642 119.914 -0.049 0.000 3.012 83 V HA 0.609 4.729 4.120 0.000 0.000 0.307 83 V C -1.660 174.424 176.094 -0.017 0.000 1.166 83 V CA -0.182 62.097 62.300 -0.035 0.000 0.974 83 V CB 2.220 34.017 31.823 -0.043 0.000 1.040 83 V HN 0.890 nan 8.190 nan 0.000 0.428 84 E N 3.240 123.439 120.200 -0.002 0.000 2.185 84 E HA 0.415 4.765 4.350 0.000 0.000 0.261 84 E C 0.407 177.022 176.600 0.025 0.000 0.879 84 E CA -0.332 56.077 56.400 0.013 0.000 0.756 84 E CB 2.108 31.814 29.700 0.009 0.000 1.152 84 E HN 0.751 nan 8.360 nan 0.000 0.416 85 S N 1.631 117.357 115.700 0.043 0.000 2.419 85 S HA 0.018 4.488 4.470 0.000 0.000 0.233 85 S C 0.965 175.585 174.600 0.033 0.000 1.016 85 S CA 0.787 59.015 58.200 0.046 0.000 0.974 85 S CB -0.104 63.135 63.200 0.064 0.000 0.786 85 S HN 0.841 nan 8.310 nan 0.000 0.492 86 G N 0.307 109.127 108.800 0.033 0.000 2.777 86 G HA2 0.201 4.161 3.960 0.000 0.000 0.686 86 G HA3 0.201 4.161 3.960 0.000 0.000 0.686 86 G C -0.074 174.843 174.900 0.029 0.000 1.177 86 G CA -0.770 44.346 45.100 0.027 0.000 0.775 86 G HN 0.617 nan 8.290 nan 0.000 0.613 87 G N 1.778 110.598 108.800 0.033 0.000 2.588 87 G HA2 0.830 4.790 3.960 0.000 0.000 0.281 87 G HA3 0.830 4.790 3.960 0.000 0.000 0.281 87 G C -1.585 173.325 174.900 0.016 0.000 1.236 87 G CA -0.365 44.757 45.100 0.037 0.000 0.969 87 G HN 0.799 nan 8.290 nan 0.000 0.504 88 P HA 0.241 nan 4.420 nan 0.000 0.278 88 P C -0.542 176.763 177.300 0.008 0.000 1.238 88 P CA -0.449 62.649 63.100 -0.003 0.000 0.794 88 P CB 1.526 33.217 31.700 -0.016 0.000 0.955 89 E N 3.606 123.808 120.200 0.004 0.000 2.493 89 E HA 0.078 4.428 4.350 0.000 0.000 0.255 89 E C -2.005 174.601 176.600 0.011 0.000 0.999 89 E CA -1.469 54.936 56.400 0.008 0.000 0.934 89 E CB -0.672 29.031 29.700 0.004 0.000 0.940 89 E HN 0.273 nan 8.360 nan 0.000 0.473 90 P HA 0.013 nan 4.420 nan 0.000 0.260 90 P C 0.452 177.762 177.300 0.016 0.000 1.172 90 P CA 1.313 64.424 63.100 0.019 0.000 0.760 90 P CB 0.559 32.270 31.700 0.019 0.000 0.773 91 G N 1.480 110.292 108.800 0.019 0.000 2.179 91 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 91 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 91 G C 0.595 175.502 174.900 0.012 0.000 0.977 91 G CA 0.302 45.412 45.100 0.017 0.000 0.641 91 G HN 0.446 nan 8.290 nan 0.000 0.533 92 V N -0.420 119.499 119.914 0.009 0.000 3.177 92 V HA 0.514 4.634 4.120 0.000 0.000 0.219 92 V C 1.818 177.911 176.094 -0.001 0.000 1.344 92 V CA 1.081 63.384 62.300 0.005 0.000 1.324 92 V CB -0.082 31.743 31.823 0.003 0.000 1.165 92 V HN 0.846 nan 8.190 nan 0.000 0.510 93 G N -0.300 108.497 108.800 -0.004 0.000 2.476 93 G HA2 0.360 4.320 3.960 0.000 0.000 0.269 93 G HA3 0.360 4.320 3.960 0.000 0.000 0.269 93 G C -0.459 174.424 174.900 -0.029 0.000 1.195 93 G CA 0.059 45.149 45.100 -0.016 0.000 0.843 93 G HN 0.415 nan 8.290 nan 0.000 0.545 94 C N 2.263 121.534 119.300 -0.049 0.000 2.369 94 C HA 0.598 5.058 4.460 0.000 0.000 0.358 94 C C 1.923 176.826 174.990 -0.146 0.000 1.274 94 C CA 0.070 59.037 59.018 -0.085 0.000 1.935 94 C CB 0.242 27.937 27.740 -0.075 0.000 2.431 94 C HN 0.972 nan 8.230 nan 0.000 0.545 95 A N 4.497 127.162 122.820 -0.258 0.000 1.978 95 A HA 0.038 4.358 4.320 0.000 0.000 0.220 95 A C 2.135 179.486 177.584 -0.387 0.000 1.170 95 A CA 2.223 54.017 52.037 -0.405 0.000 0.636 95 A CB -1.018 17.450 19.000 -0.887 0.000 0.810 95 A HN 1.355 nan 8.150 nan 0.000 0.448 96 G N -0.453 108.136 108.800 -0.353 0.000 2.402 96 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 96 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 96 G C 1.704 176.531 174.900 -0.121 0.000 1.162 96 G CA 0.705 45.673 45.100 -0.220 0.000 0.777 96 G HN 0.581 nan 8.290 nan 0.000 0.539 97 R N 0.340 120.781 120.500 -0.099 0.000 2.096 97 R HA -0.098 4.242 4.340 0.000 0.000 0.240 97 R C 2.867 179.141 176.300 -0.044 0.000 1.139 97 R CA 1.345 57.410 56.100 -0.058 0.000 0.952 97 R CB -0.952 29.320 30.300 -0.046 0.000 0.854 97 R HN 0.347 nan 8.270 nan 0.000 0.436 98 G N 1.468 110.239 108.800 -0.050 0.000 2.418 98 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 98 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 98 G C 1.532 176.428 174.900 -0.006 0.000 1.158 98 G CA 0.575 45.661 45.100 -0.024 0.000 0.771 98 G HN 0.165 nan 8.290 nan 0.000 0.545 99 I N 1.196 121.753 120.570 -0.022 0.000 2.127 99 I HA -0.226 3.944 4.170 0.000 0.000 0.241 99 I C 2.723 178.857 176.117 0.029 0.000 1.075 99 I CA 1.568 62.879 61.300 0.019 0.000 1.334 99 I CB -0.301 37.702 38.000 0.004 0.000 1.040 99 I HN 0.367 nan 8.210 nan 0.000 0.405 100 I N -1.058 119.510 120.570 -0.003 0.000 2.208 100 I HA -0.239 3.931 4.170 0.000 0.000 0.245 100 I C 2.314 178.441 176.117 0.016 0.000 1.097 100 I CA 1.873 63.172 61.300 -0.001 0.000 1.363 100 I CB -1.459 36.526 38.000 -0.024 0.000 1.051 100 I HN 0.037 nan 8.210 nan 0.000 0.413 101 T N 0.988 115.549 114.554 0.012 0.000 2.635 101 T HA -0.186 4.164 4.350 0.000 0.000 0.267 101 T C 2.025 176.748 174.700 0.039 0.000 1.040 101 T CA 2.333 64.444 62.100 0.018 0.000 1.156 101 T CB -0.554 68.320 68.868 0.010 0.000 0.863 101 T HN 0.532 nan 8.240 nan 0.000 0.430 102 S N 1.139 116.869 115.700 0.051 0.000 2.370 102 S HA -0.043 4.427 4.470 0.000 0.000 0.226 102 S C 2.072 176.740 174.600 0.114 0.000 1.033 102 S CA 1.082 59.325 58.200 0.072 0.000 1.011 102 S CB -0.488 62.758 63.200 0.077 0.000 0.852 102 S HN 0.424 nan 8.310 nan 0.000 0.457 103 I N 1.988 122.643 120.570 0.142 0.000 2.315 103 I HA -0.196 3.974 4.170 0.000 0.000 0.248 103 I C 2.109 178.321 176.117 0.158 0.000 1.117 103 I CA 1.061 62.488 61.300 0.211 0.000 1.404 103 I CB -0.563 37.557 38.000 0.199 0.000 1.071 103 I HN 0.360 nan 8.210 nan 0.000 0.419 104 N N 0.500 119.250 118.700 0.083 0.000 2.142 104 N HA -0.153 4.588 4.740 0.000 0.000 0.186 104 N C 2.043 177.596 175.510 0.072 0.000 1.023 104 N CA 1.052 54.135 53.050 0.054 0.000 0.852 104 N CB -0.046 38.456 38.487 0.025 0.000 0.998 104 N HN 0.264 nan 8.380 nan 0.000 0.424 105 M N 1.006 120.648 119.600 0.071 0.000 2.065 105 M HA -0.168 4.313 4.480 0.000 0.000 0.259 105 M C 2.166 178.518 176.300 0.087 0.000 1.069 105 M CA 1.455 56.792 55.300 0.062 0.000 1.110 105 M CB -0.612 32.016 32.600 0.047 0.000 1.328 105 M HN 0.208 nan 8.290 nan 0.000 0.405 106 L N -0.236 121.060 121.223 0.122 0.000 2.051 106 L HA -0.283 4.058 4.340 0.000 0.000 0.214 106 L C 2.298 179.314 176.870 0.242 0.000 1.076 106 L CA 1.626 56.552 54.840 0.143 0.000 0.758 106 L CB -0.705 41.458 42.059 0.174 0.000 0.890 106 L HN 0.399 nan 8.230 nan 0.000 0.433 107 E N -0.610 119.774 120.200 0.306 0.000 2.028 107 E HA -0.233 4.117 4.350 0.000 0.000 0.191 107 E C 2.256 178.935 176.600 0.131 0.000 0.988 107 E CA 0.987 57.535 56.400 0.248 0.000 0.799 107 E CB -0.135 29.604 29.700 0.065 0.000 0.755 107 E HN 0.526 nan 8.360 nan 0.000 0.447 108 Q N 0.323 120.174 119.800 0.085 0.000 2.096 108 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 108 Q C 1.916 177.946 176.000 0.050 0.000 0.982 108 Q CA 0.984 56.818 55.803 0.053 0.000 0.850 108 Q CB -0.098 28.663 28.738 0.038 0.000 0.901 108 Q HN 0.302 nan 8.270 nan 0.000 0.422 109 L N 0.059 121.315 121.223 0.055 0.000 2.682 109 L HA 0.127 4.468 4.340 0.000 0.000 0.240 109 L C 0.974 177.867 176.870 0.038 0.000 1.178 109 L CA 0.180 55.042 54.840 0.037 0.000 0.970 109 L CB -0.316 41.757 42.059 0.024 0.000 1.179 109 L HN 0.290 nan 8.230 nan 0.000 0.435 110 G N 0.024 108.862 108.800 0.063 0.000 2.258 110 G HA2 -0.379 3.581 3.960 0.000 0.000 0.274 110 G HA3 -0.379 3.581 3.960 0.000 0.000 0.274 110 G C 1.058 175.987 174.900 0.048 0.000 1.021 110 G CA 0.500 45.639 45.100 0.065 0.000 0.798 110 G HN 0.527 nan 8.290 nan 0.000 0.507 111 A N -1.126 121.711 122.820 0.029 0.000 2.119 111 A HA 0.307 4.628 4.320 0.000 0.000 0.217 111 A C 1.121 178.595 177.584 -0.183 0.000 1.153 111 A CA 0.923 52.900 52.037 -0.101 0.000 0.692 111 A CB -0.087 18.802 19.000 -0.186 0.000 0.799 111 A HN 0.642 nan 8.150 nan 0.000 0.458 112 Y N 2.287 122.589 120.300 0.004 0.000 2.830 112 Y HA 0.186 4.735 4.550 -0.002 0.000 0.371 112 Y C 1.294 177.194 175.900 0.000 0.000 1.246 112 Y CA 0.012 58.115 58.100 0.005 0.000 1.890 112 Y CB -0.646 37.821 38.460 0.012 0.000 1.995 112 Y HN 0.284 nan 8.280 nan 0.000 0.430 113 T N -3.860 110.726 114.554 0.053 0.000 2.860 113 T HA 0.021 4.371 4.350 0.000 0.000 0.299 113 T C 0.973 175.696 174.700 0.039 0.000 1.045 113 T CA -0.711 61.412 62.100 0.038 0.000 1.071 113 T CB 1.023 69.892 68.868 0.002 0.000 0.985 113 T HN 0.295 nan 8.240 nan 0.000 0.537 114 D N 0.825 121.242 120.400 0.029 0.000 2.178 114 D HA -0.102 4.538 4.640 0.000 0.000 0.201 114 D C 1.701 178.010 176.300 0.015 0.000 0.980 114 D CA 1.300 55.313 54.000 0.021 0.000 0.842 114 D CB -0.309 40.500 40.800 0.015 0.000 0.948 114 D HN 0.865 nan 8.370 nan 0.000 0.472 115 D N 0.202 120.608 120.400 0.010 0.000 2.363 115 D HA -0.109 4.532 4.640 0.000 0.000 0.226 115 D C 0.529 176.837 176.300 0.014 0.000 1.020 115 D CA -0.065 53.940 54.000 0.009 0.000 0.892 115 D CB -0.434 40.368 40.800 0.004 0.000 0.900 115 D HN 0.203 nan 8.370 nan 0.000 0.531 116 L N 1.245 122.477 121.223 0.015 0.000 2.361 116 L HA 0.067 4.407 4.340 0.000 0.000 0.278 116 L C 0.852 177.733 176.870 0.018 0.000 1.113 116 L CA -0.268 54.586 54.840 0.023 0.000 0.849 116 L CB 1.031 43.103 42.059 0.021 0.000 1.155 116 L HN -0.185 nan 8.230 nan 0.000 0.452 117 D N 2.334 122.764 120.400 0.049 0.000 2.262 117 D HA 0.031 4.671 4.640 0.000 0.000 0.212 117 D C -0.453 175.767 176.300 -0.134 0.000 0.964 117 D CA 1.280 55.280 54.000 0.000 0.000 0.875 117 D CB 0.379 41.263 40.800 0.140 0.000 0.996 117 D HN 0.274 nan 8.370 nan 0.000 0.497 118 Y N -0.827 119.494 120.300 0.035 0.000 2.534 118 Y HA 0.431 4.981 4.550 -0.001 0.000 0.345 118 Y C -0.713 175.173 175.900 -0.023 0.000 1.031 118 Y CA -1.011 57.081 58.100 -0.014 0.000 1.022 118 Y CB 2.628 41.136 38.460 0.079 0.000 1.292 118 Y HN -0.374 nan 8.280 nan 0.000 0.459 119 V N 4.278 124.223 119.914 0.052 0.000 2.531 119 V HA 0.623 4.743 4.120 0.000 0.000 0.301 119 V C -1.817 174.185 176.094 -0.153 0.000 1.034 119 V CA -0.793 61.497 62.300 -0.015 0.000 0.865 119 V CB 1.079 32.917 31.823 0.025 0.000 0.995 119 V HN 0.602 nan 8.190 nan 0.000 0.424 120 F N 6.242 126.142 119.950 -0.082 0.000 2.482 120 F HA 0.625 5.151 4.527 -0.002 0.000 0.331 120 F C -0.749 174.938 175.800 -0.189 0.000 1.115 120 F CA -0.501 57.496 58.000 -0.006 0.000 0.955 120 F CB 1.936 40.938 39.000 0.003 0.000 1.136 120 F HN 0.432 nan 8.300 nan 0.000 0.452 121 Y N 1.383 121.817 120.300 0.224 0.000 2.369 121 Y HA 0.252 4.801 4.550 -0.001 0.000 0.337 121 Y C -0.186 175.768 175.900 0.090 0.000 0.961 121 Y CA -1.179 57.001 58.100 0.133 0.000 1.186 121 Y CB 0.918 39.435 38.460 0.095 0.000 1.139 121 Y HN 0.414 nan 8.280 nan 0.000 0.494 122 D N 3.696 124.192 120.400 0.159 0.000 2.393 122 D HA 0.344 4.984 4.640 0.000 0.000 0.232 122 D C -1.027 175.266 176.300 -0.012 0.000 1.192 122 D CA 0.030 54.067 54.000 0.062 0.000 0.882 122 D CB 0.520 41.337 40.800 0.028 0.000 1.038 122 D HN 0.222 nan 8.370 nan 0.000 0.499 123 V N 4.493 124.302 119.914 -0.176 0.000 2.513 123 V HA 0.296 4.416 4.120 0.000 0.000 0.299 123 V C 0.481 176.376 176.094 -0.331 0.000 1.035 123 V CA -1.270 60.835 62.300 -0.325 0.000 0.889 123 V CB 1.597 32.895 31.823 -0.874 0.000 0.988 123 V HN 0.511 nan 8.190 nan 0.000 0.440 124 L N 3.417 124.480 121.223 -0.266 0.000 2.499 124 L HA 0.419 4.759 4.340 0.000 0.000 0.273 124 L C 1.200 177.863 176.870 -0.346 0.000 1.195 124 L CA 0.549 55.154 54.840 -0.391 0.000 0.882 124 L CB 0.825 42.444 42.059 -0.732 0.000 1.133 124 L HN 0.836 nan 8.230 nan 0.000 0.483 125 G N 2.457 111.176 108.800 -0.135 0.000 3.126 125 G HA2 -0.030 3.930 3.960 0.000 0.000 0.224 125 G HA3 -0.030 3.930 3.960 0.000 0.000 0.224 125 G C 0.761 175.646 174.900 -0.026 0.000 1.142 125 G CA 0.072 45.191 45.100 0.031 0.000 0.759 125 G HN 0.779 nan 8.290 nan 0.000 0.550 126 D N 0.337 120.664 120.400 -0.121 0.000 2.178 126 D HA -0.042 4.598 4.640 0.000 0.000 0.201 126 D C 0.678 176.970 176.300 -0.014 0.000 0.980 126 D CA 0.933 54.896 54.000 -0.061 0.000 0.842 126 D CB 0.503 41.253 40.800 -0.083 0.000 0.948 126 D HN 0.147 nan 8.370 nan 0.000 0.472 127 V N 1.129 121.018 119.914 -0.043 0.000 2.524 127 V HA 0.140 4.260 4.120 0.000 0.000 0.297 127 V C 0.095 176.263 176.094 0.125 0.000 1.035 127 V CA -0.704 61.640 62.300 0.073 0.000 0.867 127 V CB 2.682 34.590 31.823 0.142 0.000 1.004 127 V HN -0.289 nan 8.190 nan 0.000 0.426 128 V N 4.474 124.461 119.914 0.122 0.000 2.056 128 V HA 0.120 4.240 4.120 0.000 0.000 0.267 128 V C 0.658 176.839 176.094 0.145 0.000 1.535 128 V CA -0.221 62.155 62.300 0.127 0.000 1.475 128 V CB -0.546 31.309 31.823 0.054 0.000 1.441 128 V HN 1.043 nan 8.190 nan 0.000 0.500 129 C N 0.414 119.847 119.300 0.221 0.000 2.380 129 C HA 0.838 5.298 4.460 0.000 0.000 0.393 129 C C 2.069 177.176 174.990 0.194 0.000 1.284 129 C CA 0.090 59.221 59.018 0.188 0.000 2.033 129 C CB 1.041 28.901 27.740 0.201 0.000 2.165 129 C HN 0.598 nan 8.230 nan 0.000 0.540 130 G N 0.354 109.235 108.800 0.135 0.000 2.408 130 G HA2 0.150 4.110 3.960 0.000 0.000 0.217 130 G HA3 0.150 4.110 3.960 0.000 0.000 0.217 130 G C 1.493 176.439 174.900 0.078 0.000 1.150 130 G CA 1.044 46.218 45.100 0.122 0.000 0.776 130 G HN 1.295 nan 8.290 nan 0.000 0.542 131 G N 0.511 109.324 108.800 0.023 0.000 2.440 131 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 131 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 131 G C 1.469 176.269 174.900 -0.168 0.000 1.154 131 G CA 0.665 45.690 45.100 -0.125 0.000 0.767 131 G HN 0.359 nan 8.290 nan 0.000 0.552 132 F N 1.132 121.146 119.950 0.106 0.000 2.710 132 F HA 0.359 4.897 4.527 0.018 0.000 0.298 132 F C 2.575 178.514 175.800 0.232 0.000 1.137 132 F CA 0.314 58.406 58.000 0.153 0.000 1.444 132 F CB 0.265 39.373 39.000 0.181 0.000 1.111 132 F HN 0.214 nan 8.300 nan 0.000 0.580 133 A N -0.658 122.347 122.820 0.309 0.000 2.278 133 A HA 0.063 4.383 4.320 0.000 0.000 0.212 133 A C 2.039 179.665 177.584 0.069 0.000 1.213 133 A CA 0.235 52.413 52.037 0.234 0.000 0.840 133 A CB -0.504 18.640 19.000 0.241 0.000 0.866 133 A HN 0.078 nan 8.150 nan 0.000 0.489 134 M N 0.114 119.739 119.600 0.042 0.000 2.106 134 M HA -0.102 4.378 4.480 0.000 0.000 0.259 134 M C -0.607 175.624 176.300 -0.114 0.000 1.068 134 M CA 1.538 56.807 55.300 -0.052 0.000 1.100 134 M CB -2.245 30.323 32.600 -0.054 0.000 1.351 134 M HN 0.127 nan 8.290 nan 0.000 0.404 135 P HA -0.065 nan 4.420 nan 0.000 0.217 135 P C 1.801 178.939 177.300 -0.270 0.000 1.150 135 P CA 1.122 64.036 63.100 -0.310 0.000 0.832 135 P CB -0.037 31.419 31.700 -0.407 0.000 0.787 136 I N -0.860 119.609 120.570 -0.169 0.000 2.110 136 I HA -0.213 3.957 4.170 0.000 0.000 0.236 136 I C 2.530 178.413 176.117 -0.390 0.000 1.068 136 I CA 1.413 62.574 61.300 -0.231 0.000 1.333 136 I CB -0.584 37.306 38.000 -0.184 0.000 1.054 136 I HN -0.181 nan 8.210 nan 0.000 0.402 137 R N 0.835 121.024 120.500 -0.518 0.000 2.119 137 R HA -0.194 4.147 4.340 0.000 0.000 0.246 137 R C 1.712 177.830 176.300 -0.302 0.000 1.146 137 R CA 1.381 57.150 56.100 -0.551 0.000 0.962 137 R CB -0.306 29.776 30.300 -0.364 0.000 0.863 137 R HN 0.390 nan 8.270 nan 0.000 0.442 138 E N -0.367 119.697 120.200 -0.227 0.000 2.505 138 E HA -0.017 4.333 4.350 0.000 0.000 0.197 138 E C 1.241 177.736 176.600 -0.174 0.000 1.111 138 E CA 0.696 56.993 56.400 -0.171 0.000 0.887 138 E CB 0.375 29.986 29.700 -0.149 0.000 0.913 138 E HN 0.610 nan 8.360 nan 0.000 0.517 139 G N 2.066 110.747 108.800 -0.198 0.000 2.562 139 G HA2 -0.448 3.512 3.960 0.000 0.000 0.241 139 G HA3 -0.448 3.512 3.960 0.000 0.000 0.241 139 G C 1.257 176.059 174.900 -0.163 0.000 1.120 139 G CA 0.779 45.780 45.100 -0.165 0.000 0.673 139 G HN 0.230 nan 8.290 nan 0.000 0.519 140 K N 0.761 121.047 120.400 -0.190 0.000 2.206 140 K HA -0.078 4.242 4.320 0.000 0.000 0.211 140 K C 1.334 177.843 176.600 -0.153 0.000 1.047 140 K CA 1.930 58.099 56.287 -0.197 0.000 0.933 140 K CB -0.840 31.450 32.500 -0.349 0.000 0.721 140 K HN 1.575 nan 8.250 nan 0.000 0.471 141 A N 0.952 123.657 122.820 -0.191 0.000 2.335 141 A HA 0.398 4.718 4.320 0.000 0.000 0.304 141 A C 0.447 177.996 177.584 -0.060 0.000 1.118 141 A CA -0.674 51.316 52.037 -0.080 0.000 0.757 141 A CB 1.413 20.359 19.000 -0.090 0.000 1.188 141 A HN 0.041 nan 8.150 nan 0.000 0.460 142 Q N 0.726 120.499 119.800 -0.045 0.000 2.350 142 Q HA 0.120 4.460 4.340 0.000 0.000 0.225 142 Q C -0.128 175.828 176.000 -0.074 0.000 0.878 142 Q CA 0.527 56.288 55.803 -0.071 0.000 0.935 142 Q CB 1.160 29.837 28.738 -0.101 0.000 1.099 142 Q HN 0.863 nan 8.270 nan 0.000 0.527 143 E N 0.995 121.170 120.200 -0.040 0.000 2.155 143 E HA 0.396 4.746 4.350 0.000 0.000 0.264 143 E C -1.255 175.349 176.600 0.006 0.000 0.886 143 E CA -0.384 55.992 56.400 -0.040 0.000 0.752 143 E CB 0.811 30.511 29.700 -0.001 0.000 1.133 143 E HN -0.034 nan 8.360 nan 0.000 0.414 144 I N 3.905 124.407 120.570 -0.113 0.000 2.441 144 I HA 0.342 4.513 4.170 0.000 0.000 0.295 144 I C -1.103 174.830 176.117 -0.307 0.000 0.994 144 I CA -0.611 60.653 61.300 -0.060 0.000 1.144 144 I CB 1.100 39.109 38.000 0.015 0.000 1.314 144 I HN 0.421 nan 8.210 nan 0.000 0.445 145 Y N 5.499 125.942 120.300 0.238 0.000 2.391 145 Y HA 0.664 5.213 4.550 -0.001 0.000 0.341 145 Y C -0.355 175.673 175.900 0.214 0.000 0.965 145 Y CA -0.708 57.519 58.100 0.213 0.000 1.067 145 Y CB 1.802 40.399 38.460 0.228 0.000 1.199 145 Y HN 0.337 nan 8.280 nan 0.000 0.450 146 I N 3.799 124.541 120.570 0.286 0.000 2.378 146 I HA 0.383 4.553 4.170 0.000 0.000 0.291 146 I C -0.816 175.418 176.117 0.195 0.000 0.992 146 I CA -1.017 60.423 61.300 0.233 0.000 1.154 146 I CB 1.464 39.574 38.000 0.183 0.000 1.315 146 I HN 0.249 nan 8.210 nan 0.000 0.448 147 V N 5.960 125.968 119.914 0.156 0.000 2.432 147 V HA 0.748 4.868 4.120 0.000 0.000 0.275 147 V C 0.377 176.496 176.094 0.042 0.000 1.043 147 V CA -0.072 62.281 62.300 0.088 0.000 0.925 147 V CB 1.090 32.951 31.823 0.062 0.000 0.985 147 V HN 0.892 nan 8.190 nan 0.000 0.466 148 A N 4.213 127.029 122.820 -0.007 0.000 2.593 148 A HA 0.989 5.309 4.320 0.000 0.000 0.290 148 A C -0.389 177.127 177.584 -0.113 0.000 1.126 148 A CA -0.149 51.848 52.037 -0.067 0.000 0.695 148 A CB 2.192 21.126 19.000 -0.110 0.000 1.290 148 A HN 1.005 nan 8.150 nan 0.000 0.414 149 S N -1.241 114.378 115.700 -0.135 0.000 2.732 149 S HA 0.660 5.131 4.470 0.000 0.000 0.293 149 S C 1.030 175.550 174.600 -0.133 0.000 1.159 149 S CA 0.005 58.122 58.200 -0.139 0.000 0.847 149 S CB 0.981 64.114 63.200 -0.111 0.000 1.169 149 S HN 1.916 nan 8.310 nan 0.000 0.501 150 G N -0.232 108.517 108.800 -0.085 0.000 2.448 150 G HA2 0.001 3.961 3.960 0.000 0.000 0.219 150 G HA3 0.001 3.961 3.960 0.000 0.000 0.219 150 G C 0.252 175.114 174.900 -0.063 0.000 1.127 150 G CA 0.349 45.414 45.100 -0.058 0.000 0.766 150 G HN 0.794 nan 8.290 nan 0.000 0.552 151 E N 0.021 120.186 120.200 -0.059 0.000 2.502 151 E HA 0.024 4.374 4.350 0.000 0.000 0.261 151 E C 1.444 178.009 176.600 -0.058 0.000 0.974 151 E CA -0.395 55.977 56.400 -0.047 0.000 0.936 151 E CB 0.616 30.291 29.700 -0.042 0.000 0.926 151 E HN 0.027 nan 8.360 nan 0.000 0.459 152 M N 3.321 122.901 119.600 -0.033 0.000 2.108 152 M HA -0.201 4.279 4.480 0.000 0.000 0.261 152 M C 1.370 177.674 176.300 0.007 0.000 1.066 152 M CA 1.827 57.118 55.300 -0.016 0.000 1.107 152 M CB -0.064 32.536 32.600 -0.001 0.000 1.356 152 M HN 0.661 nan 8.290 nan 0.000 0.406 153 M N -0.205 119.391 119.600 -0.007 0.000 2.213 153 M HA -0.106 4.375 4.480 0.000 0.000 0.263 153 M C 2.306 178.637 176.300 0.051 0.000 1.062 153 M CA 1.628 56.936 55.300 0.012 0.000 1.105 153 M CB -1.884 30.703 32.600 -0.023 0.000 1.385 153 M HN 0.369 nan 8.290 nan 0.000 0.417 154 A N 0.074 122.889 122.820 -0.009 0.000 1.897 154 A HA -0.053 4.267 4.320 0.000 0.000 0.215 154 A C 2.301 179.835 177.584 -0.083 0.000 1.181 154 A CA 1.043 53.057 52.037 -0.038 0.000 0.620 154 A CB -0.709 18.245 19.000 -0.077 0.000 0.821 154 A HN 0.462 nan 8.150 nan 0.000 0.443 155 L N -2.152 118.969 121.223 -0.171 0.000 2.156 155 L HA -0.119 4.221 4.340 0.000 0.000 0.208 155 L C 2.546 179.392 176.870 -0.041 0.000 1.095 155 L CA 1.358 55.959 54.840 -0.399 0.000 0.770 155 L CB -0.545 41.165 42.059 -0.581 0.000 0.914 155 L HN 0.603 nan 8.230 nan 0.000 0.439 156 Y N 0.955 121.231 120.300 -0.041 0.000 2.163 156 Y HA -0.237 4.311 4.550 -0.003 0.000 0.288 156 Y C 2.532 178.464 175.900 0.054 0.000 1.136 156 Y CA 1.317 59.439 58.100 0.037 0.000 1.147 156 Y CB -0.273 38.198 38.460 0.018 0.000 0.987 156 Y HN 0.075 nan 8.280 nan 0.000 0.509 157 A N 0.881 123.831 122.820 0.217 0.000 1.883 157 A HA -0.205 4.115 4.320 0.000 0.000 0.217 157 A C 2.449 180.066 177.584 0.055 0.000 1.186 157 A CA 2.322 54.435 52.037 0.127 0.000 0.624 157 A CB -1.650 17.421 19.000 0.118 0.000 0.822 157 A HN 0.658 nan 8.150 nan 0.000 0.444 158 A N 0.129 123.001 122.820 0.086 0.000 1.883 158 A HA -0.264 4.056 4.320 0.000 0.000 0.217 158 A C 1.995 179.686 177.584 0.178 0.000 1.186 158 A CA 2.339 54.473 52.037 0.161 0.000 0.624 158 A CB -0.805 18.329 19.000 0.224 0.000 0.822 158 A HN 0.644 nan 8.150 nan 0.000 0.444 159 N N 0.106 118.929 118.700 0.205 0.000 2.142 159 N HA -0.149 4.591 4.740 0.000 0.000 0.186 159 N C 1.706 177.150 175.510 -0.109 0.000 1.023 159 N CA 1.689 54.776 53.050 0.061 0.000 0.852 159 N CB -0.385 38.148 38.487 0.076 0.000 0.998 159 N HN 0.495 nan 8.380 nan 0.000 0.424 160 N N 0.153 118.731 118.700 -0.204 0.000 2.120 160 N HA -0.071 4.669 4.740 0.000 0.000 0.188 160 N C 1.703 177.152 175.510 -0.102 0.000 1.024 160 N CA 0.868 53.793 53.050 -0.207 0.000 0.852 160 N CB -0.067 38.269 38.487 -0.253 0.000 1.003 160 N HN 0.331 nan 8.380 nan 0.000 0.424 161 I N 0.621 121.153 120.570 -0.063 0.000 2.226 161 I HA -0.214 3.956 4.170 0.000 0.000 0.245 161 I C 2.193 178.241 176.117 -0.114 0.000 1.100 161 I CA 0.748 61.997 61.300 -0.084 0.000 1.374 161 I CB -0.121 37.853 38.000 -0.043 0.000 1.057 161 I HN 0.023 nan 8.210 nan 0.000 0.413 162 S N 0.305 115.957 115.700 -0.080 0.000 2.419 162 S HA -0.185 4.285 4.470 0.000 0.000 0.233 162 S C 1.903 176.440 174.600 -0.104 0.000 1.016 162 S CA 1.161 59.306 58.200 -0.092 0.000 0.974 162 S CB -0.165 62.979 63.200 -0.092 0.000 0.786 162 S HN 0.366 nan 8.310 nan 0.000 0.492 163 K N 0.762 121.097 120.400 -0.108 0.000 2.002 163 K HA -0.068 4.252 4.320 0.000 0.000 0.209 163 K C 2.448 178.974 176.600 -0.124 0.000 1.048 163 K CA 1.254 57.475 56.287 -0.111 0.000 0.930 163 K CB -0.654 31.783 32.500 -0.106 0.000 0.714 163 K HN 0.412 nan 8.250 nan 0.000 0.438 164 G N 1.422 110.153 108.800 -0.114 0.000 2.442 164 G HA2 -0.244 3.716 3.960 0.000 0.000 0.219 164 G HA3 -0.244 3.716 3.960 0.000 0.000 0.219 164 G C 1.503 176.353 174.900 -0.082 0.000 1.141 164 G CA 0.794 45.829 45.100 -0.109 0.000 0.763 164 G HN 0.155 nan 8.290 nan 0.000 0.554 165 I N 0.116 120.631 120.570 -0.091 0.000 2.179 165 I HA -0.210 3.960 4.170 0.000 0.000 0.242 165 I C 2.848 178.945 176.117 -0.034 0.000 1.088 165 I CA 1.473 62.745 61.300 -0.048 0.000 1.357 165 I CB -0.249 37.702 38.000 -0.083 0.000 1.051 165 I HN 0.254 nan 8.210 nan 0.000 0.409 166 Q N 1.177 120.929 119.800 -0.081 0.000 2.291 166 Q HA -0.202 4.138 4.340 0.000 0.000 0.206 166 Q C 1.828 177.753 176.000 -0.125 0.000 0.976 166 Q CA 1.076 56.828 55.803 -0.085 0.000 0.875 166 Q CB 0.170 28.854 28.738 -0.089 0.000 0.927 166 Q HN 0.341 nan 8.270 nan 0.000 0.450 167 K N -0.260 120.000 120.400 -0.234 0.000 2.283 167 K HA -0.128 4.192 4.320 0.000 0.000 0.202 167 K C 1.049 177.368 176.600 -0.470 0.000 1.048 167 K CA 1.098 57.129 56.287 -0.426 0.000 0.948 167 K CB -0.007 32.078 32.500 -0.691 0.000 0.742 167 K HN 0.403 nan 8.250 nan 0.000 0.458 168 Y N -0.939 119.331 120.300 -0.051 0.000 2.430 168 Y HA 0.298 4.845 4.550 -0.004 0.000 0.254 168 Y C 2.031 177.903 175.900 -0.047 0.000 1.088 168 Y CA -0.062 58.009 58.100 -0.048 0.000 1.267 168 Y CB -0.290 38.139 38.460 -0.052 0.000 1.204 168 Y HN -0.077 nan 8.280 nan 0.000 0.515 169 A N 0.987 123.855 122.820 0.081 0.000 1.883 169 A HA -0.180 4.140 4.320 0.000 0.000 0.217 169 A C 1.554 179.148 177.584 0.018 0.000 1.186 169 A CA 1.270 53.327 52.037 0.033 0.000 0.624 169 A CB -0.542 18.460 19.000 0.004 0.000 0.822 169 A HN 0.300 nan 8.150 nan 0.000 0.444 170 K N 0.696 121.099 120.400 0.004 0.000 3.245 170 K HA 0.138 4.458 4.320 0.000 0.000 0.285 170 K C 0.148 176.751 176.600 0.005 0.000 1.156 170 K CA 0.579 56.863 56.287 -0.005 0.000 1.162 170 K CB -0.324 32.162 32.500 -0.022 0.000 1.365 170 K HN 0.630 nan 8.250 nan 0.000 0.316 171 S N -3.027 112.684 115.700 0.017 0.000 3.395 171 S HA -0.019 4.451 4.470 0.000 0.000 0.110 171 S C 0.457 175.071 174.600 0.024 0.000 0.765 171 S CA -0.442 57.771 58.200 0.022 0.000 1.525 171 S CB -0.242 62.980 63.200 0.037 0.000 0.923 171 S HN 0.413 nan 8.310 nan 0.000 0.657 172 G N 0.105 108.923 108.800 0.029 0.000 2.730 172 G HA2 0.606 4.566 3.960 0.000 0.000 0.289 172 G HA3 0.606 4.566 3.960 0.000 0.000 0.289 172 G C 0.614 175.510 174.900 -0.007 0.000 1.341 172 G CA -0.035 45.069 45.100 0.007 0.000 0.932 172 G HN 0.624 nan 8.290 nan 0.000 0.481 173 G N -0.865 107.916 108.800 -0.031 0.000 2.813 173 G HA2 0.229 4.189 3.960 0.000 0.000 0.209 173 G HA3 0.229 4.189 3.960 0.000 0.000 0.209 173 G C 0.720 175.593 174.900 -0.045 0.000 1.150 173 G CA 0.326 45.401 45.100 -0.042 0.000 0.785 173 G HN 0.709 nan 8.290 nan 0.000 0.535 174 V N 1.898 121.793 119.914 -0.032 0.000 2.644 174 V HA 0.084 4.204 4.120 0.000 0.000 0.303 174 V C 0.232 176.316 176.094 -0.017 0.000 1.058 174 V CA 0.447 62.732 62.300 -0.026 0.000 1.228 174 V CB -0.144 31.683 31.823 0.007 0.000 0.861 174 V HN 0.247 nan 8.190 nan 0.000 0.484 175 R N 3.302 123.786 120.500 -0.027 0.000 2.771 175 R HA 0.574 4.915 4.340 0.000 0.000 0.274 175 R C -0.994 175.302 176.300 -0.007 0.000 0.987 175 R CA -1.261 54.840 56.100 0.003 0.000 0.908 175 R CB 1.975 32.306 30.300 0.051 0.000 1.213 175 R HN 0.580 nan 8.270 nan 0.000 0.468 176 L N 1.048 122.264 121.223 -0.010 0.000 2.290 176 L HA 0.435 4.775 4.340 0.000 0.000 0.284 176 L C 1.011 177.847 176.870 -0.057 0.000 1.078 176 L CA 0.616 55.419 54.840 -0.063 0.000 0.815 176 L CB 1.316 43.341 42.059 -0.056 0.000 1.162 176 L HN 0.854 nan 8.230 nan 0.000 0.435 177 G N 2.808 111.450 108.800 -0.263 0.000 2.662 177 G HA2 0.503 4.463 3.960 0.000 0.000 0.212 177 G HA3 0.503 4.463 3.960 0.000 0.000 0.212 177 G C 0.447 175.254 174.900 -0.154 0.000 1.141 177 G CA 0.505 45.431 45.100 -0.289 0.000 0.797 177 G HN 1.152 nan 8.290 nan 0.000 0.531 178 G N -0.731 108.007 108.800 -0.104 0.000 2.336 178 G HA2 0.353 4.313 3.960 0.000 0.000 0.300 178 G HA3 0.353 4.313 3.960 0.000 0.000 0.300 178 G C -1.782 173.249 174.900 0.220 0.000 1.375 178 G CA -0.908 44.276 45.100 0.141 0.000 0.885 178 G HN 0.092 nan 8.290 nan 0.000 0.599 179 I N 0.605 121.291 120.570 0.194 0.000 2.412 179 I HA 0.540 4.710 4.170 0.000 0.000 0.296 179 I C 0.014 176.238 176.117 0.178 0.000 0.987 179 I CA -0.843 60.571 61.300 0.190 0.000 1.180 179 I CB 1.293 39.403 38.000 0.184 0.000 1.340 179 I HN 0.384 nan 8.210 nan 0.000 0.455 180 I N 5.078 125.745 120.570 0.163 0.000 2.406 180 I HA 0.277 4.447 4.170 0.000 0.000 0.290 180 I C -0.249 175.885 176.117 0.028 0.000 0.999 180 I CA -0.512 60.862 61.300 0.122 0.000 1.124 180 I CB 2.188 40.273 38.000 0.141 0.000 1.289 180 I HN 0.538 nan 8.210 nan 0.000 0.441 181 C N 6.521 125.787 119.300 -0.057 0.000 2.265 181 C HA 0.409 4.869 4.460 0.000 0.000 0.332 181 C C -0.004 174.782 174.990 -0.340 0.000 1.248 181 C CA -0.534 58.355 59.018 -0.214 0.000 1.727 181 C CB -0.666 26.896 27.740 -0.296 0.000 2.348 181 C HN 0.649 nan 8.230 nan 0.000 0.519 182 N N 3.629 122.183 118.700 -0.242 0.000 2.469 182 N HA 0.181 4.921 4.740 0.000 0.000 0.239 182 N C -0.192 175.137 175.510 -0.303 0.000 1.053 182 N CA 0.372 53.289 53.050 -0.222 0.000 0.937 182 N CB 1.459 39.882 38.487 -0.106 0.000 1.163 182 N HN 0.777 nan 8.380 nan 0.000 0.509 183 S N 2.123 117.540 115.700 -0.471 0.000 2.537 183 S HA 0.111 4.581 4.470 0.000 0.000 0.286 183 S C 0.680 175.183 174.600 -0.162 0.000 1.299 183 S CA -0.003 57.947 58.200 -0.416 0.000 1.067 183 S CB 0.224 63.127 63.200 -0.495 0.000 0.864 183 S HN 0.323 nan 8.310 nan 0.000 0.494 184 R N 3.184 123.630 120.500 -0.090 0.000 2.748 184 R HA 0.207 4.547 4.340 0.000 0.000 0.395 184 R C -0.435 175.864 176.300 -0.002 0.000 1.128 184 R CA -0.235 55.839 56.100 -0.043 0.000 1.042 184 R CB -0.237 30.035 30.300 -0.048 0.000 1.392 184 R HN 0.820 nan 8.270 nan 0.000 0.582 185 K N 0.146 120.563 120.400 0.028 0.000 3.653 185 K HA -0.134 4.186 4.320 0.000 0.000 0.275 185 K C -0.630 176.001 176.600 0.052 0.000 0.962 185 K CA 0.415 56.732 56.287 0.050 0.000 0.773 185 K CB -1.275 31.241 32.500 0.028 0.000 1.463 185 K HN -0.024 nan 8.250 nan 0.000 0.450 186 V N 0.870 120.831 119.914 0.079 0.000 2.495 186 V HA 0.531 4.651 4.120 0.000 0.000 0.298 186 V C 0.582 176.726 176.094 0.083 0.000 1.031 186 V CA -0.682 61.659 62.300 0.068 0.000 0.871 186 V CB 1.791 33.649 31.823 0.058 0.000 0.988 186 V HN 0.534 nan 8.190 nan 0.000 0.432 187 A N 3.747 126.605 122.820 0.062 0.000 2.524 187 A HA 0.329 4.649 4.320 0.000 0.000 0.250 187 A C 1.001 178.633 177.584 0.079 0.000 1.078 187 A CA 0.537 52.611 52.037 0.060 0.000 0.761 187 A CB -0.763 18.265 19.000 0.046 0.000 1.012 187 A HN 1.329 nan 8.150 nan 0.000 0.500 188 N N 0.375 119.123 118.700 0.079 0.000 2.725 188 N HA -0.193 4.548 4.740 0.000 0.000 0.249 188 N C 0.749 176.330 175.510 0.118 0.000 1.103 188 N CA 1.371 54.480 53.050 0.098 0.000 0.707 188 N CB -1.173 37.388 38.487 0.123 0.000 1.043 188 N HN 0.895 nan 8.380 nan 0.000 0.553 189 E N -1.179 119.102 120.200 0.134 0.000 2.058 189 E HA -0.253 4.097 4.350 0.000 0.000 0.194 189 E C 1.417 178.126 176.600 0.182 0.000 0.997 189 E CA 1.469 57.982 56.400 0.188 0.000 0.801 189 E CB -0.122 29.778 29.700 0.333 0.000 0.746 189 E HN 0.636 nan 8.360 nan 0.000 0.450 190 Y N 1.341 121.640 120.300 -0.001 0.000 2.114 190 Y HA -0.236 4.315 4.550 0.001 0.000 0.284 190 Y C 2.219 178.085 175.900 -0.056 0.000 1.143 190 Y CA 2.240 60.273 58.100 -0.112 0.000 1.135 190 Y CB -0.242 37.947 38.460 -0.451 0.000 0.980 190 Y HN 0.070 nan 8.280 nan 0.000 0.499 191 E N -0.381 119.915 120.200 0.159 0.000 2.118 191 E HA -0.246 4.104 4.350 0.000 0.000 0.195 191 E C 2.113 178.566 176.600 -0.244 0.000 0.992 191 E CA 1.277 57.712 56.400 0.059 0.000 0.804 191 E CB -0.370 29.431 29.700 0.169 0.000 0.741 191 E HN 0.471 nan 8.360 nan 0.000 0.458 192 L N 0.380 121.495 121.223 -0.180 0.000 2.005 192 L HA -0.160 4.180 4.340 0.000 0.000 0.207 192 L C 2.067 178.809 176.870 -0.212 0.000 1.072 192 L CA 1.532 56.201 54.840 -0.284 0.000 0.744 192 L CB -0.491 41.553 42.059 -0.025 0.000 0.895 192 L HN 0.215 nan 8.230 nan 0.000 0.433 193 L N 0.070 121.210 121.223 -0.139 0.000 2.131 193 L HA -0.229 4.112 4.340 0.000 0.000 0.210 193 L C 2.332 179.147 176.870 -0.092 0.000 1.092 193 L CA 2.076 56.855 54.840 -0.102 0.000 0.759 193 L CB -1.446 40.553 42.059 -0.100 0.000 0.903 193 L HN 0.576 nan 8.230 nan 0.000 0.435 194 D N -0.290 119.985 120.400 -0.209 0.000 2.234 194 D HA -0.095 4.545 4.640 0.000 0.000 0.205 194 D C 1.916 178.149 176.300 -0.111 0.000 0.962 194 D CA 1.049 54.957 54.000 -0.154 0.000 0.855 194 D CB 0.689 41.404 40.800 -0.142 0.000 0.951 194 D HN 0.245 nan 8.370 nan 0.000 0.500 195 A N -0.256 122.434 122.820 -0.215 0.000 2.021 195 A HA -0.013 4.307 4.320 0.000 0.000 0.216 195 A C 1.939 179.482 177.584 -0.069 0.000 1.163 195 A CA 0.320 52.228 52.037 -0.215 0.000 0.676 195 A CB -0.767 17.871 19.000 -0.603 0.000 0.818 195 A HN 0.328 nan 8.150 nan 0.000 0.453 196 F N 1.072 120.914 119.950 -0.180 0.000 2.098 196 F HA 0.051 4.577 4.527 -0.001 0.000 0.294 196 F C 2.453 178.212 175.800 -0.069 0.000 1.107 196 F CA 1.312 59.254 58.000 -0.097 0.000 1.234 196 F CB -0.435 38.514 39.000 -0.085 0.000 1.002 196 F HN 0.214 nan 8.300 nan 0.000 0.472 197 A N 0.337 123.174 122.820 0.028 0.000 1.972 197 A HA -0.188 4.132 4.320 0.000 0.000 0.219 197 A C 2.238 179.750 177.584 -0.121 0.000 1.169 197 A CA 1.798 53.799 52.037 -0.061 0.000 0.635 197 A CB -0.676 18.350 19.000 0.044 0.000 0.810 197 A HN 0.487 nan 8.150 nan 0.000 0.446 198 K N -0.958 119.388 120.400 -0.091 0.000 2.062 198 K HA -0.115 4.205 4.320 0.000 0.000 0.205 198 K C 2.065 178.604 176.600 -0.101 0.000 1.051 198 K CA 1.224 57.466 56.287 -0.075 0.000 0.941 198 K CB -0.095 32.381 32.500 -0.041 0.000 0.719 198 K HN 0.414 nan 8.250 nan 0.000 0.440 199 E N 1.440 121.561 120.200 -0.133 0.000 2.097 199 E HA -0.161 4.189 4.350 0.000 0.000 0.196 199 E C 1.642 178.129 176.600 -0.187 0.000 1.000 199 E CA 1.230 57.544 56.400 -0.142 0.000 0.804 199 E CB -0.156 29.444 29.700 -0.167 0.000 0.740 199 E HN 0.207 nan 8.360 nan 0.000 0.454 200 L N -1.652 119.405 121.223 -0.277 0.000 2.478 200 L HA 0.119 4.459 4.340 0.000 0.000 0.223 200 L C 1.517 178.298 176.870 -0.149 0.000 1.140 200 L CA 0.550 55.241 54.840 -0.248 0.000 0.842 200 L CB -0.107 41.756 42.059 -0.326 0.000 0.953 200 L HN 0.448 nan 8.230 nan 0.000 0.452 201 G N -0.922 107.807 108.800 -0.118 0.000 2.144 201 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 201 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 201 G C 0.316 175.175 174.900 -0.067 0.000 0.988 201 G CA 0.326 45.381 45.100 -0.076 0.000 0.659 201 G HN 0.317 nan 8.290 nan 0.000 0.522 202 S N -0.689 114.964 115.700 -0.079 0.000 2.702 202 S HA 0.857 5.327 4.470 0.000 0.000 0.272 202 S C -0.049 174.531 174.600 -0.034 0.000 1.068 202 S CA 0.667 58.834 58.200 -0.055 0.000 0.964 202 S CB 1.138 64.305 63.200 -0.055 0.000 1.307 202 S HN 1.167 nan 8.310 nan 0.000 0.567 203 Q N 0.271 120.067 119.800 -0.007 0.000 2.418 203 Q HA 0.545 4.885 4.340 0.000 0.000 0.282 203 Q C -1.798 174.232 176.000 0.049 0.000 1.044 203 Q CA -0.868 54.944 55.803 0.016 0.000 0.813 203 Q CB 1.260 30.011 28.738 0.022 0.000 1.428 203 Q HN 0.483 nan 8.270 nan 0.000 0.402 204 L N 3.429 124.673 121.223 0.035 0.000 2.358 204 L HA 0.297 4.637 4.340 0.000 0.000 0.274 204 L C 0.416 177.338 176.870 0.087 0.000 1.136 204 L CA 0.096 54.952 54.840 0.027 0.000 0.970 204 L CB 0.013 42.006 42.059 -0.111 0.000 1.314 204 L HN 0.978 nan 8.230 nan 0.000 0.427 205 I N 2.455 123.109 120.570 0.140 0.000 2.315 205 I HA -0.115 4.055 4.170 0.000 0.000 0.248 205 I C -0.119 176.145 176.117 0.245 0.000 1.117 205 I CA 0.815 62.222 61.300 0.178 0.000 1.404 205 I CB 0.155 38.283 38.000 0.212 0.000 1.071 205 I HN 0.828 nan 8.210 nan 0.000 0.419 206 H N -1.508 117.629 119.070 0.113 0.000 3.085 206 H HA 0.247 4.803 4.556 -0.000 0.000 0.356 206 H C -1.602 173.826 175.328 0.166 0.000 1.178 206 H CA -0.804 55.326 56.048 0.137 0.000 1.214 206 H CB 1.168 30.983 29.762 0.088 0.000 1.881 206 H HN -0.037 nan 8.280 nan 0.000 0.538 207 F N 5.825 125.471 119.950 -0.507 0.000 2.361 207 F HA 0.506 5.034 4.527 0.002 0.000 0.364 207 F C -1.148 174.414 175.800 -0.397 0.000 1.117 207 F CA -0.603 57.229 58.000 -0.280 0.000 1.071 207 F CB 0.662 39.645 39.000 -0.028 0.000 1.188 207 F HN 0.339 nan 8.300 nan 0.000 0.464 208 V N 9.162 128.889 119.914 -0.312 0.000 2.368 208 V HA 0.284 4.404 4.120 0.000 0.000 0.266 208 V C -1.824 174.113 176.094 -0.263 0.000 1.045 208 V CA -1.503 60.710 62.300 -0.146 0.000 0.899 208 V CB 0.590 32.410 31.823 -0.004 0.000 1.006 208 V HN 0.607 nan 8.190 nan 0.000 0.470 209 P HA 0.285 nan 4.420 nan 0.000 0.276 209 P C -0.542 176.740 177.300 -0.030 0.000 1.252 209 P CA -0.622 62.504 63.100 0.044 0.000 0.802 209 P CB 1.215 32.998 31.700 0.138 0.000 1.035 210 R N 0.340 120.839 120.500 -0.003 0.000 2.459 210 R HA 0.570 4.910 4.340 0.000 0.000 0.281 210 R C 0.211 176.508 176.300 -0.006 0.000 1.050 210 R CA -0.219 55.871 56.100 -0.015 0.000 1.055 210 R CB 0.968 31.262 30.300 -0.010 0.000 1.045 210 R HN 0.539 nan 8.270 nan 0.000 0.495 211 S N 1.167 116.857 115.700 -0.016 0.000 2.537 211 S HA 0.330 4.800 4.470 0.000 0.000 0.271 211 S C -2.259 172.327 174.600 -0.024 0.000 1.148 211 S CA -1.271 56.918 58.200 -0.017 0.000 0.868 211 S CB 1.711 64.894 63.200 -0.028 0.000 1.115 211 S HN 0.428 nan 8.310 nan 0.000 0.461 212 P HA 0.048 nan 4.420 nan 0.000 0.237 212 P C 1.315 178.584 177.300 -0.051 0.000 1.178 212 P CA 0.622 63.706 63.100 -0.028 0.000 0.766 212 P CB -0.099 31.592 31.700 -0.014 0.000 0.876 213 M N -0.719 118.849 119.600 -0.053 0.000 2.117 213 M HA -0.116 4.364 4.480 0.000 0.000 0.262 213 M C 2.046 178.251 176.300 -0.158 0.000 1.065 213 M CA 1.545 56.788 55.300 -0.095 0.000 1.114 213 M CB -0.935 31.633 32.600 -0.053 0.000 1.361 213 M HN -0.228 nan 8.290 nan 0.000 0.408 214 V N 0.164 120.026 119.914 -0.086 0.000 2.427 214 V HA -0.219 3.902 4.120 0.000 0.000 0.248 214 V C 2.611 178.633 176.094 -0.120 0.000 1.051 214 V CA 2.203 64.454 62.300 -0.082 0.000 1.048 214 V CB -1.439 30.381 31.823 -0.005 0.000 0.666 214 V HN 0.656 nan 8.190 nan 0.000 0.456 215 T N -2.108 112.389 114.554 -0.095 0.000 2.995 215 T HA -0.143 4.207 4.350 0.000 0.000 0.269 215 T C 1.742 176.380 174.700 -0.102 0.000 1.091 215 T CA 1.158 63.209 62.100 -0.081 0.000 1.128 215 T CB -0.151 68.687 68.868 -0.050 0.000 0.891 215 T HN 0.458 nan 8.240 nan 0.000 0.492 216 K N 1.344 121.651 120.400 -0.155 0.000 1.995 216 K HA 0.312 4.633 4.320 0.000 0.000 0.207 216 K C 2.914 179.331 176.600 -0.305 0.000 1.041 216 K CA 0.952 57.138 56.287 -0.169 0.000 0.942 216 K CB -0.581 31.822 32.500 -0.162 0.000 0.731 216 K HN 0.331 nan 8.250 nan 0.000 0.439 217 A N 1.727 124.134 122.820 -0.688 0.000 1.958 217 A HA -0.283 4.038 4.320 0.000 0.000 0.221 217 A C 1.997 179.450 177.584 -0.217 0.000 1.178 217 A CA 2.047 53.649 52.037 -0.725 0.000 0.642 217 A CB -0.541 18.040 19.000 -0.699 0.000 0.816 217 A HN 0.469 nan 8.150 nan 0.000 0.453 218 E N -0.022 120.077 120.200 -0.168 0.000 2.435 218 E HA -0.043 4.307 4.350 0.000 0.000 0.195 218 E C 1.760 178.332 176.600 -0.047 0.000 1.029 218 E CA 0.713 57.059 56.400 -0.090 0.000 0.865 218 E CB -0.249 29.399 29.700 -0.086 0.000 0.833 218 E HN 0.845 nan 8.360 nan 0.000 0.510 219 I N -1.759 118.789 120.570 -0.037 0.000 2.406 219 I HA -0.056 4.114 4.170 0.000 0.000 0.249 219 I C 1.406 177.539 176.117 0.026 0.000 1.122 219 I CA 0.830 62.129 61.300 -0.002 0.000 1.431 219 I CB -0.187 37.818 38.000 0.008 0.000 1.087 219 I HN -0.093 nan 8.210 nan 0.000 0.424 220 N N 1.152 119.890 118.700 0.062 0.000 2.463 220 N HA -0.018 4.723 4.740 0.000 0.000 0.181 220 N C -0.230 175.317 175.510 0.062 0.000 1.078 220 N CA 0.354 53.465 53.050 0.102 0.000 0.902 220 N CB 0.082 38.719 38.487 0.251 0.000 0.970 220 N HN 0.207 nan 8.380 nan 0.000 0.451 221 K N 0.400 120.814 120.400 0.023 0.000 3.203 221 K HA -0.161 4.159 4.320 0.000 0.000 0.270 221 K C -0.739 175.858 176.600 -0.004 0.000 1.132 221 K CA 0.480 56.765 56.287 -0.004 0.000 0.794 221 K CB -2.153 30.348 32.500 0.001 0.000 1.270 221 K HN 0.478 nan 8.250 nan 0.000 0.491 222 Q N -0.510 119.285 119.800 -0.009 0.000 2.496 222 Q HA 0.524 4.864 4.340 0.000 0.000 0.286 222 Q C 0.381 176.307 176.000 -0.124 0.000 1.103 222 Q CA -0.855 54.933 55.803 -0.025 0.000 0.813 222 Q CB 1.800 30.613 28.738 0.125 0.000 1.444 222 Q HN 0.328 nan 8.270 nan 0.000 0.443 223 T N -2.922 111.508 114.554 -0.206 0.000 2.902 223 T HA 0.323 4.673 4.350 0.000 0.000 0.280 223 T C 1.101 175.675 174.700 -0.210 0.000 0.992 223 T CA -0.710 61.225 62.100 -0.276 0.000 1.015 223 T CB 0.782 69.421 68.868 -0.382 0.000 1.044 223 T HN 0.305 nan 8.240 nan 0.000 0.520 224 V N 1.070 120.887 119.914 -0.162 0.000 2.379 224 V HA -0.050 4.070 4.120 0.000 0.000 0.245 224 V C 2.636 178.742 176.094 0.019 0.000 1.044 224 V CA 1.181 63.462 62.300 -0.030 0.000 1.036 224 V CB -1.065 30.828 31.823 0.118 0.000 0.664 224 V HN 0.836 nan 8.190 nan 0.000 0.453 225 I N 0.636 121.193 120.570 -0.021 0.000 2.151 225 I HA -0.346 3.824 4.170 0.000 0.000 0.243 225 I C 2.672 178.765 176.117 -0.039 0.000 1.080 225 I CA 2.362 63.661 61.300 -0.003 0.000 1.339 225 I CB -0.402 37.594 38.000 -0.006 0.000 1.039 225 I HN 0.475 nan 8.210 nan 0.000 0.409 226 E N 0.447 120.491 120.200 -0.261 0.000 2.058 226 E HA -0.276 4.074 4.350 0.000 0.000 0.194 226 E C 2.056 178.661 176.600 0.009 0.000 0.997 226 E CA 1.527 57.743 56.400 -0.307 0.000 0.801 226 E CB -0.217 29.054 29.700 -0.716 0.000 0.746 226 E HN 0.394 nan 8.360 nan 0.000 0.450 227 Y N 1.304 121.537 120.300 -0.112 0.000 2.522 227 Y HA -0.116 4.435 4.550 0.000 0.000 0.222 227 Y C 0.269 176.158 175.900 -0.018 0.000 0.967 227 Y CA 1.730 59.801 58.100 -0.049 0.000 0.974 227 Y CB -0.034 38.400 38.460 -0.044 0.000 1.024 227 Y HN 0.034 nan 8.280 nan 0.000 0.500 228 D N 0.432 120.984 120.400 0.253 0.000 2.373 228 D HA 0.220 4.860 4.640 0.000 0.000 0.227 228 D C -2.016 174.342 176.300 0.097 0.000 1.091 228 D CA -1.626 52.451 54.000 0.128 0.000 0.840 228 D CB 1.384 42.268 40.800 0.139 0.000 1.060 228 D HN 0.069 nan 8.370 nan 0.000 0.502 229 P HA -0.061 nan 4.420 nan 0.000 0.217 229 P C 0.081 177.407 177.300 0.044 0.000 1.151 229 P CA 0.849 63.983 63.100 0.057 0.000 0.828 229 P CB 0.317 32.047 31.700 0.050 0.000 0.788 230 T N 0.936 115.513 114.554 0.039 0.000 2.737 230 T HA 0.391 4.741 4.350 0.000 0.000 0.296 230 T C -0.169 174.553 174.700 0.037 0.000 0.922 230 T CA 0.157 62.275 62.100 0.030 0.000 1.079 230 T CB -0.682 68.201 68.868 0.024 0.000 0.892 230 T HN 0.147 nan 8.240 nan 0.000 0.514 231 C N 3.709 123.027 119.300 0.030 0.000 2.979 231 C HA 0.138 4.598 4.460 0.000 0.000 0.390 231 C C 0.946 175.943 174.990 0.012 0.000 1.062 231 C CA -0.693 58.343 59.018 0.031 0.000 1.057 231 C CB 0.112 27.884 27.740 0.054 0.000 1.443 231 C HN 0.976 nan 8.230 nan 0.000 0.578 232 E N 1.000 121.199 120.200 -0.001 0.000 2.152 232 E HA -0.201 4.149 4.350 0.000 0.000 0.192 232 E C 1.615 178.185 176.600 -0.050 0.000 0.983 232 E CA 1.391 57.781 56.400 -0.017 0.000 0.818 232 E CB 0.069 29.759 29.700 -0.016 0.000 0.758 232 E HN 0.667 nan 8.360 nan 0.000 0.467 233 Q N 0.862 120.624 119.800 -0.063 0.000 2.167 233 Q HA -0.075 4.266 4.340 0.000 0.000 0.202 233 Q C 1.914 177.814 176.000 -0.167 0.000 0.970 233 Q CA 1.562 57.272 55.803 -0.156 0.000 0.855 233 Q CB -0.173 28.504 28.738 -0.102 0.000 0.911 233 Q HN 0.272 nan 8.270 nan 0.000 0.438 234 A N -0.099 122.725 122.820 0.006 0.000 1.929 234 A HA -0.135 4.185 4.320 0.000 0.000 0.216 234 A C 1.959 179.574 177.584 0.051 0.000 1.176 234 A CA 1.595 53.696 52.037 0.108 0.000 0.628 234 A CB -0.531 18.521 19.000 0.088 0.000 0.816 234 A HN 0.408 nan 8.150 nan 0.000 0.444 235 E N 0.368 120.566 120.200 -0.003 0.000 2.152 235 E HA -0.139 4.211 4.350 0.000 0.000 0.192 235 E C 1.813 178.386 176.600 -0.044 0.000 0.983 235 E CA 1.187 57.581 56.400 -0.009 0.000 0.818 235 E CB -0.215 29.482 29.700 -0.005 0.000 0.758 235 E HN 0.498 nan 8.360 nan 0.000 0.467 236 E N -0.453 119.676 120.200 -0.118 0.000 2.085 236 E HA -0.191 4.159 4.350 0.000 0.000 0.194 236 E C 1.765 178.212 176.600 -0.256 0.000 0.994 236 E CA 1.090 57.394 56.400 -0.161 0.000 0.801 236 E CB -0.308 29.216 29.700 -0.294 0.000 0.743 236 E HN 0.458 nan 8.360 nan 0.000 0.453 237 Y N 0.523 120.777 120.300 -0.077 0.000 2.337 237 Y HA 0.002 4.552 4.550 0.001 0.000 0.293 237 Y C 2.414 178.223 175.900 -0.152 0.000 1.123 237 Y CA 0.627 58.643 58.100 -0.141 0.000 1.201 237 Y CB -0.195 38.200 38.460 -0.108 0.000 1.011 237 Y HN -0.028 nan 8.280 nan 0.000 0.545 238 R N -0.029 120.489 120.500 0.031 0.000 2.075 238 R HA -0.169 4.171 4.340 0.000 0.000 0.232 238 R C 2.055 178.325 176.300 -0.049 0.000 1.126 238 R CA 1.515 57.612 56.100 -0.005 0.000 0.963 238 R CB -0.286 30.017 30.300 0.005 0.000 0.858 238 R HN 0.297 nan 8.270 nan 0.000 0.435 239 E N 1.403 121.555 120.200 -0.081 0.000 2.077 239 E HA -0.188 4.163 4.350 0.000 0.000 0.193 239 E C 1.843 178.325 176.600 -0.195 0.000 0.989 239 E CA 0.823 57.168 56.400 -0.092 0.000 0.800 239 E CB -0.208 29.469 29.700 -0.039 0.000 0.746 239 E HN 0.109 nan 8.360 nan 0.000 0.452 240 L N 0.605 121.585 121.223 -0.406 0.000 2.012 240 L HA -0.095 4.245 4.340 0.000 0.000 0.210 240 L C 2.252 179.011 176.870 -0.184 0.000 1.073 240 L CA 2.473 57.046 54.840 -0.444 0.000 0.748 240 L CB -1.314 40.504 42.059 -0.402 0.000 0.891 240 L HN 0.230 nan 8.230 nan 0.000 0.431 241 A N 0.401 123.145 122.820 -0.127 0.000 1.877 241 A HA -0.240 4.080 4.320 0.000 0.000 0.216 241 A C 2.411 179.979 177.584 -0.026 0.000 1.186 241 A CA 1.914 53.901 52.037 -0.085 0.000 0.620 241 A CB -0.701 18.257 19.000 -0.070 0.000 0.822 241 A HN 0.655 nan 8.150 nan 0.000 0.443 242 R N -0.233 120.259 120.500 -0.014 0.000 2.148 242 R HA -0.055 4.285 4.340 0.000 0.000 0.227 242 R C 1.725 178.049 176.300 0.040 0.000 1.103 242 R CA 1.652 57.767 56.100 0.026 0.000 0.983 242 R CB -0.356 29.958 30.300 0.024 0.000 0.874 242 R HN 0.437 nan 8.270 nan 0.000 0.451 243 K N 0.663 121.072 120.400 0.015 0.000 2.155 243 K HA 0.004 4.325 4.320 0.000 0.000 0.203 243 K C 2.032 178.668 176.600 0.060 0.000 1.052 243 K CA 1.166 57.477 56.287 0.041 0.000 0.948 243 K CB 0.145 32.672 32.500 0.045 0.000 0.728 243 K HN 0.008 nan 8.250 nan 0.000 0.448 244 V N 1.397 121.327 119.914 0.027 0.000 2.346 244 V HA -0.205 3.915 4.120 0.000 0.000 0.244 244 V C 1.876 178.101 176.094 0.218 0.000 1.037 244 V CA 1.931 64.262 62.300 0.052 0.000 1.029 244 V CB -0.381 31.364 31.823 -0.129 0.000 0.663 244 V HN 0.298 nan 8.190 nan 0.000 0.454 245 D N 0.625 121.154 120.400 0.215 0.000 2.149 245 D HA -0.152 4.488 4.640 0.000 0.000 0.198 245 D C 1.898 178.341 176.300 0.238 0.000 0.990 245 D CA 1.548 55.733 54.000 0.309 0.000 0.839 245 D CB -0.078 40.878 40.800 0.259 0.000 0.948 245 D HN 0.403 nan 8.370 nan 0.000 0.460 246 A N -0.598 122.323 122.820 0.169 0.000 2.218 246 A HA 0.085 4.405 4.320 0.000 0.000 0.209 246 A C 0.995 178.656 177.584 0.128 0.000 1.168 246 A CA -0.197 51.920 52.037 0.134 0.000 0.804 246 A CB -0.448 18.607 19.000 0.092 0.000 0.834 246 A HN 0.210 nan 8.150 nan 0.000 0.482 247 N N 0.681 119.471 118.700 0.149 0.000 2.345 247 N HA -0.014 4.726 4.740 0.000 0.000 0.243 247 N C 0.582 176.057 175.510 -0.057 0.000 1.246 247 N CA 0.694 53.761 53.050 0.029 0.000 0.863 247 N CB 0.445 38.964 38.487 0.054 0.000 1.096 247 N HN 0.259 nan 8.380 nan 0.000 0.446 248 E N 1.089 121.120 120.200 -0.281 0.000 2.639 248 E HA 0.051 4.401 4.350 0.000 0.000 0.225 248 E C -0.653 175.680 176.600 -0.446 0.000 0.921 248 E CA -0.255 56.029 56.400 -0.193 0.000 1.184 248 E CB 0.253 29.955 29.700 0.003 0.000 1.160 248 E HN 0.387 nan 8.360 nan 0.000 0.547 249 L N 1.619 122.470 121.223 -0.620 0.000 2.268 249 L HA 0.365 4.705 4.340 0.000 0.000 0.289 249 L C -1.348 175.156 176.870 -0.610 0.000 1.064 249 L CA -0.229 54.364 54.840 -0.412 0.000 0.824 249 L CB -0.330 41.599 42.059 -0.217 0.000 1.202 249 L HN -0.226 nan 8.230 nan 0.000 0.433 250 F N 5.576 125.529 119.950 0.005 0.000 2.577 250 F HA 0.550 5.077 4.527 -0.000 0.000 0.344 250 F C -0.033 175.748 175.800 -0.032 0.000 1.145 250 F CA -0.863 57.123 58.000 -0.025 0.000 0.996 250 F CB 1.701 40.692 39.000 -0.016 0.000 1.248 250 F HN 0.336 nan 8.300 nan 0.000 0.447 251 V N 0.865 120.836 119.914 0.095 0.000 2.960 251 V HA 0.629 4.749 4.120 0.000 0.000 0.315 251 V C -0.242 175.860 176.094 0.013 0.000 1.087 251 V CA -1.063 61.260 62.300 0.040 0.000 0.982 251 V CB 2.381 34.203 31.823 -0.002 0.000 1.039 251 V HN 0.546 nan 8.190 nan 0.000 0.437 252 I N 4.940 125.510 120.570 0.000 0.000 2.329 252 I HA 0.291 4.461 4.170 0.000 0.000 0.295 252 I C -1.869 174.226 176.117 -0.036 0.000 1.109 252 I CA -1.462 59.828 61.300 -0.017 0.000 1.297 252 I CB 1.246 39.236 38.000 -0.016 0.000 1.433 252 I HN 0.609 nan 8.210 nan 0.000 0.509 253 P HA 0.030 nan 4.420 nan 0.000 0.269 253 P C -0.900 176.350 177.300 -0.083 0.000 1.209 253 P CA -0.206 62.849 63.100 -0.075 0.000 0.776 253 P CB 0.764 32.413 31.700 -0.086 0.000 0.876 254 K N 3.850 124.191 120.400 -0.099 0.000 2.357 254 K HA 0.347 4.667 4.320 0.000 0.000 0.251 254 K C -2.288 174.240 176.600 -0.120 0.000 1.069 254 K CA -1.857 54.373 56.287 -0.095 0.000 0.994 254 K CB 0.510 32.962 32.500 -0.081 0.000 1.411 254 K HN 0.350 nan 8.250 nan 0.000 0.450 255 P HA -0.082 nan 4.420 nan 0.000 0.265 255 P C -0.010 177.227 177.300 -0.105 0.000 1.193 255 P CA 0.268 63.294 63.100 -0.123 0.000 0.765 255 P CB 0.501 32.138 31.700 -0.105 0.000 0.823 256 M N 1.137 120.670 119.600 -0.111 0.000 2.369 256 M HA 0.514 4.994 4.480 0.000 0.000 0.291 256 M C 0.120 176.398 176.300 -0.036 0.000 1.178 256 M CA -0.502 54.757 55.300 -0.069 0.000 0.996 256 M CB 0.568 33.130 32.600 -0.064 0.000 1.472 256 M HN 0.254 nan 8.290 nan 0.000 0.496 257 T N -1.328 113.221 114.554 -0.009 0.000 2.913 257 T HA 0.248 4.598 4.350 0.000 0.000 0.287 257 T C 0.773 175.496 174.700 0.039 0.000 1.008 257 T CA -0.578 61.527 62.100 0.009 0.000 1.067 257 T CB 1.286 70.161 68.868 0.012 0.000 0.996 257 T HN 0.791 nan 8.240 nan 0.000 0.513 258 Q N 0.301 120.134 119.800 0.055 0.000 2.152 258 Q HA -0.222 4.119 4.340 0.000 0.000 0.206 258 Q C 2.109 178.160 176.000 0.086 0.000 0.985 258 Q CA 2.130 57.990 55.803 0.096 0.000 0.863 258 Q CB -0.206 28.599 28.738 0.113 0.000 0.904 258 Q HN 0.946 nan 8.270 nan 0.000 0.422 259 E N 0.799 121.035 120.200 0.061 0.000 2.152 259 E HA -0.197 4.153 4.350 0.000 0.000 0.192 259 E C 1.905 178.540 176.600 0.058 0.000 0.983 259 E CA 0.923 57.355 56.400 0.053 0.000 0.818 259 E CB 0.034 29.757 29.700 0.038 0.000 0.758 259 E HN 0.031 nan 8.360 nan 0.000 0.467 260 R N 0.079 120.611 120.500 0.054 0.000 2.115 260 R HA -0.027 4.313 4.340 0.000 0.000 0.230 260 R C 2.086 178.442 176.300 0.093 0.000 1.111 260 R CA 1.160 57.295 56.100 0.058 0.000 0.976 260 R CB -0.776 29.545 30.300 0.034 0.000 0.870 260 R HN 0.400 nan 8.270 nan 0.000 0.445 261 L N 0.427 121.717 121.223 0.112 0.000 2.044 261 L HA 0.014 4.354 4.340 0.000 0.000 0.205 261 L C 1.854 178.811 176.870 0.145 0.000 1.075 261 L CA 1.784 56.723 54.840 0.165 0.000 0.747 261 L CB -0.497 41.678 42.059 0.194 0.000 0.903 261 L HN 0.125 nan 8.230 nan 0.000 0.435 262 E N 0.055 120.323 120.200 0.114 0.000 2.118 262 E HA -0.246 4.105 4.350 0.000 0.000 0.195 262 E C 2.027 178.679 176.600 0.085 0.000 0.992 262 E CA 1.316 57.770 56.400 0.091 0.000 0.804 262 E CB 0.012 29.755 29.700 0.071 0.000 0.741 262 E HN 0.644 nan 8.360 nan 0.000 0.458 263 E N 0.378 120.629 120.200 0.084 0.000 2.023 263 E HA -0.174 4.176 4.350 0.000 0.000 0.196 263 E C 2.300 178.964 176.600 0.107 0.000 1.003 263 E CA 1.118 57.562 56.400 0.073 0.000 0.809 263 E CB -0.178 29.563 29.700 0.069 0.000 0.755 263 E HN 0.242 nan 8.360 nan 0.000 0.449 264 I N 0.862 121.536 120.570 0.174 0.000 2.163 264 I HA -0.293 3.877 4.170 0.000 0.000 0.243 264 I C 2.297 178.602 176.117 0.313 0.000 1.085 264 I CA 1.082 62.570 61.300 0.313 0.000 1.347 264 I CB -0.247 37.940 38.000 0.311 0.000 1.044 264 I HN 0.119 nan 8.210 nan 0.000 0.408 265 L N 0.013 121.351 121.223 0.193 0.000 2.549 265 L HA -0.145 4.195 4.340 0.000 0.000 0.229 265 L C 2.334 179.268 176.870 0.107 0.000 1.158 265 L CA 0.495 55.422 54.840 0.146 0.000 0.842 265 L CB -0.253 41.861 42.059 0.093 0.000 0.952 265 L HN 0.422 nan 8.230 nan 0.000 0.452 266 M N -0.527 119.123 119.600 0.083 0.000 2.398 266 M HA -0.133 4.348 4.480 0.000 0.000 0.261 266 M C 2.131 178.420 176.300 -0.018 0.000 1.125 266 M CA 1.534 56.852 55.300 0.030 0.000 1.183 266 M CB -0.272 32.338 32.600 0.017 0.000 1.322 266 M HN 0.259 nan 8.290 nan 0.000 0.467 267 Q N -0.475 119.282 119.800 -0.071 0.000 2.226 267 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 267 Q C 0.680 176.394 176.000 -0.477 0.000 0.975 267 Q CA 1.772 57.398 55.803 -0.296 0.000 0.866 267 Q CB -0.053 28.437 28.738 -0.412 0.000 0.915 267 Q HN 0.704 nan 8.270 nan 0.000 0.440 268 Y N -1.040 119.280 120.300 0.035 0.000 2.444 268 Y HA 0.324 4.874 4.550 0.000 0.000 0.249 268 Y C 1.174 177.093 175.900 0.031 0.000 1.134 268 Y CA 0.131 58.252 58.100 0.036 0.000 1.261 268 Y CB 0.592 39.080 38.460 0.046 0.000 1.143 268 Y HN 0.205 nan 8.280 nan 0.000 0.523 269 G N 0.000 108.874 108.800 0.124 0.000 5.446 269 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 269 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 269 G CA 0.000 45.151 45.100 0.085 0.000 0.502 269 G HN 0.000 nan 8.290 nan 0.000 0.925