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 2i2t_1_G DATA FIRST_RESID 1 DATA SEQUENCE SRVAKAPVVV PAGVDVKING QVITIKGKNG ELTRTLNDAV EVKHADNTLT DATA SEQUENCE FGPRDGYADG WAQAGTARAL LNSMVIGVTE GFTKKLQLVG VGYRAAVKGN DATA SEQUENCE VINLSLGFSH PVDHQLPAGI TAECPTQTEI VLKGADKQVI GQVAADLRAY DATA SEQUENCE RRPEPYKGKG VRYADEVVRT KEAKKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.685 174.600 0.141 0.000 1.055 1 S CA 0.000 58.284 58.200 0.140 0.000 1.107 1 S CB 0.000 63.062 63.200 -0.230 0.000 0.593 2 R N -0.911 119.642 120.500 0.089 0.000 1.789 2 R HA -0.326 4.014 4.340 -0.000 0.000 0.113 2 R C 1.803 178.147 176.300 0.074 0.000 0.946 2 R CA 2.989 59.127 56.100 0.063 0.000 1.115 2 R CB -2.736 27.579 30.300 0.024 0.000 0.510 2 R HN 1.120 nan 8.270 nan 0.000 0.457 3 V N -2.196 117.751 119.914 0.055 0.000 2.343 3 V HA -0.071 4.049 4.120 -0.000 0.000 0.247 3 V C 2.133 178.242 176.094 0.024 0.000 1.051 3 V CA 2.344 64.655 62.300 0.019 0.000 1.036 3 V CB -1.049 30.766 31.823 -0.014 0.000 0.654 3 V HN 0.583 nan 8.190 nan 0.000 0.451 4 A N -0.408 122.469 122.820 0.096 0.000 2.239 4 A HA 0.051 4.371 4.320 -0.000 0.000 0.209 4 A C 1.972 179.671 177.584 0.192 0.000 1.171 4 A CA 0.918 53.027 52.037 0.121 0.000 0.768 4 A CB -0.385 18.757 19.000 0.236 0.000 0.790 4 A HN 0.542 nan 8.150 nan 0.000 0.478 5 K N -0.485 120.019 120.400 0.174 0.000 2.360 5 K HA 0.271 4.591 4.320 -0.000 0.000 0.196 5 K C 0.602 177.273 176.600 0.117 0.000 1.049 5 K CA 0.632 57.017 56.287 0.164 0.000 1.049 5 K CB -0.010 32.582 32.500 0.152 0.000 0.881 5 K HN 0.331 nan 8.250 nan 0.000 0.542 6 A N 3.354 126.231 122.820 0.094 0.000 2.438 6 A HA 0.236 4.556 4.320 -0.000 0.000 0.280 6 A C -1.684 175.968 177.584 0.114 0.000 1.160 6 A CA -0.942 51.140 52.037 0.076 0.000 0.821 6 A CB 0.153 19.176 19.000 0.039 0.000 1.101 6 A HN -0.079 nan 8.150 nan 0.000 0.515 7 P HA -0.106 nan 4.420 nan 0.000 0.220 7 P C 1.056 178.415 177.300 0.098 0.000 1.144 7 P CA 1.708 64.861 63.100 0.089 0.000 0.800 7 P CB -0.054 31.677 31.700 0.053 0.000 0.772 8 V N -5.096 114.875 119.914 0.094 0.000 0.542 8 V HA -0.317 3.803 4.120 -0.000 0.000 0.092 8 V C 0.699 176.819 176.094 0.044 0.000 2.107 8 V CA 1.318 63.670 62.300 0.087 0.000 3.514 8 V CB -2.190 29.730 31.823 0.161 0.000 0.805 8 V HN -0.061 nan 8.190 nan 0.000 0.840 9 V N -0.443 119.487 119.914 0.027 0.000 3.418 9 V HA -0.163 3.957 4.120 -0.000 0.000 0.479 9 V C -0.175 175.918 176.094 -0.001 0.000 0.682 9 V CA 0.576 62.882 62.300 0.009 0.000 2.011 9 V CB -0.726 31.105 31.823 0.013 0.000 2.457 9 V HN 1.068 nan 8.190 nan 0.000 0.501 10 V N 8.094 127.999 119.914 -0.015 0.000 2.370 10 V HA 0.170 4.290 4.120 -0.000 0.000 0.257 10 V C -0.402 175.694 176.094 0.003 0.000 1.064 10 V CA -0.700 61.592 62.300 -0.014 0.000 0.975 10 V CB 0.795 32.599 31.823 -0.031 0.000 1.067 10 V HN 0.837 nan 8.190 nan 0.000 0.485 11 P HA -0.034 nan 4.420 nan 0.000 0.226 11 P C -0.252 177.051 177.300 0.005 0.000 1.275 11 P CA 0.577 63.677 63.100 -0.001 0.000 0.772 11 P CB 0.333 32.027 31.700 -0.009 0.000 0.766 12 A N -1.540 121.280 122.820 0.001 0.000 2.522 12 A HA 0.590 4.910 4.320 -0.000 0.000 0.285 12 A C 0.397 177.982 177.584 0.002 0.000 1.198 12 A CA 0.249 52.288 52.037 0.004 0.000 0.742 12 A CB 0.317 19.318 19.000 0.001 0.000 1.176 12 A HN 0.688 nan 8.150 nan 0.000 0.444 13 G N 0.745 109.549 108.800 0.006 0.000 2.296 13 G HA2 0.032 3.992 3.960 -0.000 0.000 0.188 13 G HA3 0.032 3.992 3.960 -0.000 0.000 0.188 13 G C 0.326 175.231 174.900 0.007 0.000 1.000 13 G CA 0.276 45.379 45.100 0.005 0.000 0.672 13 G HN 2.007 nan 8.290 nan 0.000 0.483 14 V N -0.113 119.806 119.914 0.009 0.000 2.686 14 V HA 0.713 4.833 4.120 -0.000 0.000 0.295 14 V C 1.251 177.360 176.094 0.024 0.000 1.057 14 V CA 0.382 62.690 62.300 0.012 0.000 1.012 14 V CB 1.660 33.487 31.823 0.006 0.000 1.006 14 V HN 0.200 nan 8.190 nan 0.000 0.477 15 D N 2.739 123.154 120.400 0.025 0.000 2.087 15 D HA -0.116 4.524 4.640 -0.000 0.000 0.218 15 D C 0.449 176.785 176.300 0.060 0.000 0.982 15 D CA 2.066 56.088 54.000 0.037 0.000 0.900 15 D CB -0.060 40.757 40.800 0.028 0.000 1.072 15 D HN 0.942 nan 8.370 nan 0.000 0.459 16 V N -0.392 119.548 119.914 0.044 0.000 5.534 16 V HA -0.196 3.924 4.120 -0.000 0.000 0.325 16 V C -0.541 175.613 176.094 0.100 0.000 0.622 16 V CA 0.720 63.043 62.300 0.038 0.000 1.198 16 V CB -1.390 30.424 31.823 -0.014 0.000 1.407 16 V HN 0.490 nan 8.190 nan 0.000 0.477 17 K N 4.074 124.512 120.400 0.063 0.000 2.579 17 K HA 0.565 4.884 4.320 -0.000 0.000 0.225 17 K C -0.442 176.182 176.600 0.040 0.000 0.992 17 K CA -0.555 55.770 56.287 0.063 0.000 1.018 17 K CB 1.248 33.771 32.500 0.038 0.000 1.249 17 K HN 0.640 nan 8.250 nan 0.000 0.489 18 I N 2.949 123.547 120.570 0.047 0.000 2.648 18 I HA 0.084 4.254 4.170 -0.000 0.000 0.284 18 I C -0.592 175.532 176.117 0.010 0.000 1.153 18 I CA 0.378 61.688 61.300 0.017 0.000 1.426 18 I CB 0.441 38.444 38.000 0.005 0.000 1.381 18 I HN 0.687 nan 8.210 nan 0.000 0.571 19 N N 6.073 124.775 118.700 0.003 0.000 2.818 19 N HA 0.334 5.074 4.740 -0.000 0.000 0.301 19 N C 0.522 176.030 175.510 -0.003 0.000 1.821 19 N CA 0.245 53.296 53.050 0.001 0.000 0.930 19 N CB 1.117 39.606 38.487 0.003 0.000 1.263 19 N HN 1.006 nan 8.380 nan 0.000 0.487 20 G N 1.137 109.933 108.800 -0.007 0.000 5.045 20 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.229 20 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.229 20 G C 0.664 175.554 174.900 -0.016 0.000 1.440 20 G CA 0.032 45.126 45.100 -0.010 0.000 0.936 20 G HN 0.407 nan 8.290 nan 0.000 0.690 21 Q N -0.280 119.512 119.800 -0.014 0.000 2.081 21 Q HA 0.360 4.700 4.340 -0.000 0.000 0.220 21 Q C 0.159 176.154 176.000 -0.009 0.000 0.775 21 Q CA 0.539 56.330 55.803 -0.019 0.000 0.983 21 Q CB 1.961 30.684 28.738 -0.025 0.000 1.188 21 Q HN 0.584 nan 8.270 nan 0.000 0.458 22 V N 2.631 122.542 119.914 -0.004 0.000 2.364 22 V HA 0.414 4.534 4.120 -0.000 0.000 0.272 22 V C 0.284 176.382 176.094 0.006 0.000 1.036 22 V CA -0.259 62.042 62.300 0.002 0.000 0.880 22 V CB 1.083 32.908 31.823 0.003 0.000 0.991 22 V HN 0.076 nan 8.190 nan 0.000 0.460 23 I N 5.110 125.688 120.570 0.013 0.000 2.337 23 I HA 0.337 4.507 4.170 -0.000 0.000 0.285 23 I C 0.421 176.552 176.117 0.022 0.000 1.041 23 I CA -0.174 61.136 61.300 0.017 0.000 1.199 23 I CB 1.262 39.279 38.000 0.027 0.000 1.370 23 I HN 0.659 nan 8.210 nan 0.000 0.470 24 T N 3.749 118.315 114.554 0.020 0.000 2.767 24 T HA 0.730 5.080 4.350 -0.000 0.000 0.284 24 T C -0.463 174.251 174.700 0.023 0.000 0.973 24 T CA -0.598 61.515 62.100 0.021 0.000 0.996 24 T CB 1.684 70.563 68.868 0.018 0.000 0.927 24 T HN 0.170 nan 8.240 nan 0.000 0.456 25 I N 2.584 123.169 120.570 0.026 0.000 2.436 25 I HA 0.498 4.668 4.170 -0.000 0.000 0.289 25 I C 0.012 176.143 176.117 0.023 0.000 1.010 25 I CA -0.582 60.733 61.300 0.025 0.000 1.098 25 I CB 2.052 40.069 38.000 0.027 0.000 1.266 25 I HN 0.659 nan 8.210 nan 0.000 0.434 26 K N 4.115 124.527 120.400 0.020 0.000 2.267 26 K HA 0.925 5.245 4.320 -0.000 0.000 0.246 26 K C -0.545 176.063 176.600 0.012 0.000 0.954 26 K CA -0.615 55.682 56.287 0.016 0.000 0.824 26 K CB 2.140 34.649 32.500 0.014 0.000 1.167 26 K HN 0.811 nan 8.250 nan 0.000 0.431 27 G N 1.391 110.196 108.800 0.009 0.000 2.430 27 G HA2 0.176 4.136 3.960 -0.000 0.000 0.300 27 G HA3 0.176 4.136 3.960 -0.000 0.000 0.300 27 G C -1.798 173.102 174.900 -0.000 0.000 1.330 27 G CA -1.061 44.041 45.100 0.003 0.000 0.813 27 G HN 0.589 nan 8.290 nan 0.000 0.487 28 K N 0.402 120.799 120.400 -0.006 0.000 2.448 28 K HA 0.331 4.651 4.320 -0.000 0.000 0.278 28 K C 0.835 177.430 176.600 -0.008 0.000 1.009 28 K CA 0.533 56.816 56.287 -0.007 0.000 0.995 28 K CB 0.888 33.381 32.500 -0.012 0.000 0.917 28 K HN 0.884 nan 8.250 nan 0.000 0.481 29 N N 1.456 120.154 118.700 -0.003 0.000 2.356 29 N HA -0.213 4.527 4.740 -0.000 0.000 0.217 29 N C 0.256 175.771 175.510 0.009 0.000 0.296 29 N CA 2.229 55.279 53.050 0.001 0.000 4.166 29 N CB -1.714 36.769 38.487 -0.007 0.000 0.821 29 N HN 0.902 nan 8.380 nan 0.000 0.229 30 G N 0.654 109.458 108.800 0.007 0.000 2.428 30 G HA2 0.226 4.186 3.960 -0.000 0.000 0.290 30 G HA3 0.226 4.186 3.960 -0.000 0.000 0.290 30 G C -0.243 174.668 174.900 0.019 0.000 0.996 30 G CA 0.210 45.322 45.100 0.020 0.000 1.406 30 G HN 0.499 nan 8.290 nan 0.000 0.445 31 E N 2.019 122.232 120.200 0.022 0.000 2.148 31 E HA 0.354 4.704 4.350 -0.000 0.000 0.308 31 E C 0.407 177.019 176.600 0.019 0.000 1.278 31 E CA -0.279 56.131 56.400 0.017 0.000 1.368 31 E CB -0.549 29.160 29.700 0.015 0.000 1.229 31 E HN 0.444 nan 8.360 nan 0.000 0.494 32 L N 0.290 121.525 121.223 0.020 0.000 0.588 32 L HA -0.225 4.115 4.340 -0.000 0.000 0.356 32 L C -0.133 176.753 176.870 0.027 0.000 1.005 32 L CA 1.573 56.426 54.840 0.021 0.000 1.223 32 L CB -1.084 40.985 42.059 0.017 0.000 0.021 32 L HN 0.509 nan 8.230 nan 0.000 0.093 33 T N -0.138 114.433 114.554 0.028 0.000 3.348 33 T HA 0.678 5.028 4.350 -0.000 0.000 0.328 33 T C -0.647 174.070 174.700 0.027 0.000 0.913 33 T CA -1.221 60.898 62.100 0.032 0.000 1.043 33 T CB 1.366 70.261 68.868 0.045 0.000 1.021 33 T HN 0.653 nan 8.240 nan 0.000 0.461 34 R N 2.103 122.616 120.500 0.022 0.000 2.349 34 R HA 0.817 5.157 4.340 -0.000 0.000 0.299 34 R C -0.655 175.655 176.300 0.017 0.000 1.027 34 R CA -0.647 55.464 56.100 0.018 0.000 0.958 34 R CB 0.636 30.944 30.300 0.014 0.000 1.047 34 R HN 0.673 nan 8.270 nan 0.000 0.468 35 T N 2.557 117.122 114.554 0.018 0.000 2.942 35 T HA 0.357 4.707 4.350 -0.000 0.000 0.327 35 T C -0.384 174.324 174.700 0.015 0.000 1.360 35 T CA -0.779 61.331 62.100 0.016 0.000 1.055 35 T CB 1.690 70.571 68.868 0.022 0.000 1.261 35 T HN 0.149 nan 8.240 nan 0.000 0.485 36 L N 1.830 123.058 121.223 0.008 0.000 2.492 36 L HA 0.650 4.990 4.340 -0.000 0.000 0.263 36 L C 0.650 177.522 176.870 0.003 0.000 1.062 36 L CA -0.490 54.351 54.840 0.002 0.000 0.817 36 L CB 1.125 43.181 42.059 -0.005 0.000 1.441 36 L HN 0.619 nan 8.230 nan 0.000 0.493 37 N N -1.022 117.673 118.700 -0.009 0.000 3.039 37 N HA 0.176 4.916 4.740 -0.000 0.000 0.188 37 N C 0.018 175.501 175.510 -0.045 0.000 1.310 37 N CA 0.594 53.635 53.050 -0.015 0.000 1.111 37 N CB 0.913 39.396 38.487 -0.007 0.000 1.311 37 N HN 0.733 nan 8.380 nan 0.000 0.490 38 D N -1.706 118.646 120.400 -0.081 0.000 1.760 38 D HA 0.042 4.682 4.640 -0.000 0.000 0.112 38 D C -0.945 175.218 176.300 -0.228 0.000 1.456 38 D CA 0.231 54.157 54.000 -0.124 0.000 0.564 38 D CB 0.381 41.109 40.800 -0.120 0.000 3.258 38 D HN 0.285 nan 8.370 nan 0.000 0.191 39 A N 1.187 123.800 122.820 -0.346 0.000 3.330 39 A HA 0.586 4.906 4.320 -0.000 0.000 0.256 39 A C -0.324 176.969 177.584 -0.486 0.000 1.185 39 A CA -0.138 51.514 52.037 -0.643 0.000 0.940 39 A CB 0.246 18.308 19.000 -1.562 0.000 1.397 39 A HN 0.230 nan 8.150 nan 0.000 0.678 40 V N -0.008 119.773 119.914 -0.222 0.000 7.024 40 V HA 0.674 4.794 4.120 -0.000 0.000 0.231 40 V C 0.721 176.766 176.094 -0.083 0.000 1.639 40 V CA 0.079 62.305 62.300 -0.124 0.000 0.732 40 V CB 0.660 32.451 31.823 -0.053 0.000 1.808 40 V HN 0.680 nan 8.190 nan 0.000 0.333 41 E N -0.298 119.859 120.200 -0.071 0.000 2.353 41 E HA 0.088 4.438 4.350 -0.000 0.000 0.252 41 E C -1.226 175.293 176.600 -0.135 0.000 1.080 41 E CA -0.132 56.217 56.400 -0.084 0.000 0.716 41 E CB 0.893 30.549 29.700 -0.074 0.000 1.051 41 E HN 0.362 nan 8.360 nan 0.000 0.428 42 V N 2.104 121.911 119.914 -0.179 0.000 2.585 42 V HA 0.255 4.375 4.120 -0.000 0.000 0.296 42 V C -0.372 175.521 176.094 -0.336 0.000 1.035 42 V CA 0.761 62.798 62.300 -0.439 0.000 1.084 42 V CB 0.670 32.169 31.823 -0.540 0.000 0.953 42 V HN 0.318 nan 8.190 nan 0.000 0.483 43 K N 4.884 125.066 120.400 -0.363 0.000 2.306 43 K HA 0.451 4.771 4.320 -0.000 0.000 0.236 43 K C 0.292 176.781 176.600 -0.185 0.000 1.013 43 K CA -0.931 55.238 56.287 -0.197 0.000 0.857 43 K CB 1.528 33.953 32.500 -0.126 0.000 1.214 43 K HN 0.741 nan 8.250 nan 0.000 0.449 44 H N 0.445 119.431 119.070 -0.140 0.000 2.422 44 H HA 0.155 4.711 4.556 -0.000 0.000 0.303 44 H C 1.026 176.307 175.328 -0.077 0.000 1.033 44 H CA 1.542 57.526 56.048 -0.107 0.000 1.335 44 H CB 0.609 30.324 29.762 -0.079 0.000 1.458 44 H HN 0.816 nan 8.280 nan 0.000 0.556 45 A N 1.000 123.891 122.820 0.119 0.000 5.123 45 A HA -0.351 3.969 4.320 -0.000 0.000 0.337 45 A C 0.922 178.555 177.584 0.082 0.000 1.775 45 A CA 2.093 54.165 52.037 0.058 0.000 0.704 45 A CB -1.784 17.230 19.000 0.024 0.000 1.426 45 A HN 0.532 nan 8.150 nan 0.000 0.391 46 D N -0.090 120.357 120.400 0.079 0.000 2.301 46 D HA 0.407 5.047 4.640 -0.000 0.000 0.287 46 D C 0.681 177.068 176.300 0.145 0.000 1.179 46 D CA 0.350 54.394 54.000 0.073 0.000 1.060 46 D CB -0.252 40.573 40.800 0.042 0.000 1.135 46 D HN 0.500 nan 8.370 nan 0.000 0.531 47 N N -0.642 118.116 118.700 0.097 0.000 2.484 47 N HA 0.112 4.852 4.740 -0.000 0.000 0.245 47 N C -0.201 175.346 175.510 0.062 0.000 1.184 47 N CA -0.028 53.092 53.050 0.115 0.000 0.884 47 N CB 0.005 38.531 38.487 0.064 0.000 1.182 47 N HN 0.279 nan 8.380 nan 0.000 0.493 48 T N -3.029 111.548 114.554 0.038 0.000 2.675 48 T HA 0.609 4.959 4.350 -0.000 0.000 0.241 48 T C -0.788 173.820 174.700 -0.154 0.000 0.949 48 T CA -0.689 61.392 62.100 -0.032 0.000 1.077 48 T CB 0.956 69.821 68.868 -0.006 0.000 1.797 48 T HN -0.133 nan 8.240 nan 0.000 0.551 49 L N 1.375 122.520 121.223 -0.130 0.000 2.737 49 L HA 0.506 4.846 4.340 -0.000 0.000 0.261 49 L C -0.614 176.131 176.870 -0.209 0.000 0.949 49 L CA -0.147 54.551 54.840 -0.237 0.000 0.952 49 L CB 1.182 43.147 42.059 -0.157 0.000 1.337 49 L HN 1.011 nan 8.230 nan 0.000 0.430 50 T N 3.802 118.164 114.554 -0.320 0.000 2.902 50 T HA 0.740 5.090 4.350 -0.000 0.000 0.280 50 T C -0.889 173.483 174.700 -0.547 0.000 0.992 50 T CA -0.047 61.904 62.100 -0.248 0.000 1.015 50 T CB 0.987 69.761 68.868 -0.156 0.000 1.044 50 T HN 0.242 nan 8.240 nan 0.000 0.520 51 F N 0.047 119.949 119.950 -0.081 0.000 2.588 51 F HA 0.631 5.158 4.527 -0.000 0.000 0.314 51 F C 0.388 176.062 175.800 -0.211 0.000 1.134 51 F CA -0.452 57.477 58.000 -0.119 0.000 0.961 51 F CB 2.500 41.447 39.000 -0.089 0.000 1.239 51 F HN 0.887 nan 8.300 nan 0.000 0.448 52 G N 3.155 111.901 108.800 -0.090 0.000 2.596 52 G HA2 0.575 4.535 3.960 -0.000 0.000 0.296 52 G HA3 0.575 4.535 3.960 -0.000 0.000 0.296 52 G C -3.595 171.133 174.900 -0.287 0.000 1.513 52 G CA -1.074 43.817 45.100 -0.350 0.000 0.851 52 G HN 0.237 nan 8.290 nan 0.000 0.548 53 P HA 0.607 nan 4.420 nan 0.000 0.306 53 P C -0.183 177.076 177.300 -0.069 0.000 1.309 53 P CA -0.597 62.390 63.100 -0.188 0.000 0.759 53 P CB 1.079 32.666 31.700 -0.188 0.000 1.314 54 R N -0.444 120.115 120.500 0.098 0.000 3.121 54 R HA 0.422 4.762 4.340 -0.000 0.000 0.242 54 R C -0.697 175.673 176.300 0.116 0.000 1.402 54 R CA -0.676 55.497 56.100 0.122 0.000 1.042 54 R CB -0.015 30.393 30.300 0.180 0.000 1.410 54 R HN 0.356 nan 8.270 nan 0.000 0.494 55 D N -0.753 119.659 120.400 0.019 0.000 2.360 55 D HA 0.351 4.991 4.640 -0.000 0.000 0.242 55 D C 1.144 177.283 176.300 -0.267 0.000 1.184 55 D CA 1.660 55.619 54.000 -0.068 0.000 0.930 55 D CB 0.492 41.251 40.800 -0.067 0.000 1.161 55 D HN 0.647 nan 8.370 nan 0.000 0.447 56 G N 0.361 109.033 108.800 -0.214 0.000 3.548 56 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.224 56 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.224 56 G C 0.209 174.974 174.900 -0.225 0.000 1.351 56 G CA 0.403 45.321 45.100 -0.304 0.000 0.905 56 G HN 0.529 nan 8.290 nan 0.000 0.561 57 Y N 2.374 122.689 120.300 0.025 0.000 2.783 57 Y HA 0.378 4.928 4.550 -0.000 0.000 0.359 57 Y C 1.845 177.775 175.900 0.050 0.000 1.220 57 Y CA 0.084 58.201 58.100 0.029 0.000 1.649 57 Y CB 0.240 38.710 38.460 0.018 0.000 1.273 57 Y HN 0.496 nan 8.280 nan 0.000 0.506 58 A N 2.530 125.446 122.820 0.161 0.000 1.930 58 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 58 A C 1.975 179.651 177.584 0.153 0.000 1.176 58 A CA 1.147 53.264 52.037 0.135 0.000 0.632 58 A CB -0.255 18.797 19.000 0.086 0.000 0.819 58 A HN 0.823 nan 8.150 nan 0.000 0.445 59 D N 0.656 121.141 120.400 0.141 0.000 2.390 59 D HA 0.064 4.704 4.640 -0.000 0.000 0.235 59 D C 0.905 177.289 176.300 0.140 0.000 1.040 59 D CA 0.701 54.773 54.000 0.120 0.000 0.923 59 D CB -0.672 40.182 40.800 0.089 0.000 0.886 59 D HN 0.272 nan 8.370 nan 0.000 0.532 60 G N -0.796 108.113 108.800 0.181 0.000 2.593 60 G HA2 0.091 4.051 3.960 -0.000 0.000 0.279 60 G HA3 0.091 4.051 3.960 -0.000 0.000 0.279 60 G C 0.099 175.158 174.900 0.266 0.000 1.329 60 G CA 0.255 45.453 45.100 0.163 0.000 1.036 60 G HN 0.389 nan 8.290 nan 0.000 0.555 61 W N -2.130 119.197 121.300 0.045 0.000 0.764 61 W HA -0.355 4.305 4.660 -0.000 0.000 0.224 61 W C 2.573 179.097 176.519 0.009 0.000 1.033 61 W CA 2.954 60.318 57.345 0.031 0.000 0.992 61 W CB -1.578 27.900 29.460 0.029 0.000 1.776 61 W HN 0.776 nan 8.180 nan 0.000 0.507 62 A N -1.019 121.966 122.820 0.274 0.000 1.883 62 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 62 A C 1.638 179.266 177.584 0.072 0.000 1.186 62 A CA 2.426 54.547 52.037 0.140 0.000 0.624 62 A CB -0.939 18.121 19.000 0.101 0.000 0.822 62 A HN 0.551 nan 8.150 nan 0.000 0.444 63 Q N -0.979 118.856 119.800 0.058 0.000 2.488 63 Q HA 0.154 4.494 4.340 -0.000 0.000 0.211 63 Q C 1.699 177.689 176.000 -0.017 0.000 0.967 63 Q CA 1.071 56.878 55.803 0.008 0.000 0.926 63 Q CB -0.258 28.477 28.738 -0.006 0.000 0.992 63 Q HN 0.654 nan 8.270 nan 0.000 0.506 64 A N -1.092 121.724 122.820 -0.007 0.000 1.887 64 A HA 0.197 4.517 4.320 -0.000 0.000 0.210 64 A C 2.157 179.670 177.584 -0.119 0.000 1.221 64 A CA 0.710 52.723 52.037 -0.041 0.000 0.635 64 A CB -1.004 17.944 19.000 -0.087 0.000 0.881 64 A HN 0.461 nan 8.150 nan 0.000 0.456 65 G N 0.206 108.982 108.800 -0.040 0.000 2.475 65 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 65 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 65 G C 1.708 176.509 174.900 -0.165 0.000 1.125 65 G CA 2.384 47.435 45.100 -0.081 0.000 0.755 65 G HN 0.659 nan 8.290 nan 0.000 0.565 66 T N 0.061 114.544 114.554 -0.117 0.000 2.588 66 T HA 0.026 4.376 4.350 -0.000 0.000 0.261 66 T C 2.641 177.226 174.700 -0.191 0.000 1.069 66 T CA 2.142 64.172 62.100 -0.115 0.000 1.172 66 T CB -0.903 67.926 68.868 -0.065 0.000 0.863 66 T HN 0.479 nan 8.240 nan 0.000 0.408 67 A N 2.278 124.978 122.820 -0.199 0.000 1.958 67 A HA -0.206 4.114 4.320 -0.000 0.000 0.221 67 A C 2.490 179.725 177.584 -0.581 0.000 1.178 67 A CA 1.979 53.889 52.037 -0.213 0.000 0.642 67 A CB -0.888 18.098 19.000 -0.024 0.000 0.816 67 A HN 0.425 nan 8.150 nan 0.000 0.453 68 R N -0.250 119.626 120.500 -1.040 0.000 2.109 68 R HA -0.146 4.194 4.340 -0.000 0.000 0.227 68 R C 2.403 178.388 176.300 -0.526 0.000 1.132 68 R CA 2.043 57.313 56.100 -1.384 0.000 0.907 68 R CB -1.211 28.576 30.300 -0.855 0.000 0.825 68 R HN 0.471 nan 8.270 nan 0.000 0.432 69 A N 1.360 124.001 122.820 -0.298 0.000 2.019 69 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 69 A C 2.227 179.757 177.584 -0.091 0.000 1.164 69 A CA 0.874 52.830 52.037 -0.135 0.000 0.644 69 A CB -0.442 18.504 19.000 -0.090 0.000 0.805 69 A HN 0.325 nan 8.150 nan 0.000 0.449 70 L N -0.692 120.456 121.223 -0.125 0.000 2.093 70 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 70 L C 2.242 179.107 176.870 -0.009 0.000 1.085 70 L CA 1.420 56.225 54.840 -0.059 0.000 0.755 70 L CB -0.639 41.381 42.059 -0.065 0.000 0.904 70 L HN 0.306 nan 8.230 nan 0.000 0.435 71 L N 0.210 121.425 121.223 -0.013 0.000 2.084 71 L HA -0.135 4.205 4.340 -0.000 0.000 0.202 71 L C 2.274 179.190 176.870 0.077 0.000 1.074 71 L CA 1.518 56.412 54.840 0.090 0.000 0.757 71 L CB -1.370 40.863 42.059 0.289 0.000 0.918 71 L HN 0.459 nan 8.230 nan 0.000 0.444 72 N N 0.018 118.748 118.700 0.050 0.000 2.503 72 N HA -0.191 4.549 4.740 -0.000 0.000 0.189 72 N C 1.432 176.975 175.510 0.056 0.000 1.048 72 N CA 1.653 54.732 53.050 0.048 0.000 0.905 72 N CB 0.092 38.593 38.487 0.024 0.000 0.951 72 N HN 0.418 nan 8.380 nan 0.000 0.446 73 S N 0.139 115.889 115.700 0.084 0.000 2.441 73 S HA 0.078 4.548 4.470 -0.000 0.000 0.224 73 S C 2.191 176.918 174.600 0.212 0.000 1.043 73 S CA 0.166 58.476 58.200 0.183 0.000 0.948 73 S CB -0.304 63.005 63.200 0.183 0.000 0.810 73 S HN 0.170 nan 8.310 nan 0.000 0.504 74 M N 1.758 121.441 119.600 0.138 0.000 2.080 74 M HA -0.087 4.393 4.480 -0.000 0.000 0.260 74 M C 2.238 178.587 176.300 0.082 0.000 1.068 74 M CA 1.505 56.879 55.300 0.122 0.000 1.109 74 M CB -0.963 31.685 32.600 0.080 0.000 1.342 74 M HN 0.196 nan 8.290 nan 0.000 0.405 75 V N 0.890 120.832 119.914 0.047 0.000 2.255 75 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 75 V C 2.350 178.418 176.094 -0.043 0.000 1.051 75 V CA 1.655 63.959 62.300 0.007 0.000 1.018 75 V CB -0.900 30.924 31.823 0.003 0.000 0.641 75 V HN 0.419 nan 8.190 nan 0.000 0.445 76 I N 1.434 121.952 120.570 -0.086 0.000 2.315 76 I HA -0.186 3.983 4.170 -0.000 0.000 0.251 76 I C 2.569 178.470 176.117 -0.360 0.000 1.125 76 I CA 1.968 63.111 61.300 -0.262 0.000 1.392 76 I CB -2.202 35.556 38.000 -0.405 0.000 1.065 76 I HN 0.403 nan 8.210 nan 0.000 0.424 77 G N 1.326 110.038 108.800 -0.148 0.000 2.408 77 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.217 77 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.217 77 G C 1.402 176.294 174.900 -0.014 0.000 1.150 77 G CA 0.989 46.093 45.100 0.008 0.000 0.776 77 G HN 0.427 nan 8.290 nan 0.000 0.542 78 V N -1.648 118.258 119.914 -0.014 0.000 3.337 78 V HA 0.465 4.585 4.120 -0.000 0.000 0.343 78 V C 0.840 176.912 176.094 -0.037 0.000 1.302 78 V CA 0.779 63.072 62.300 -0.012 0.000 1.268 78 V CB -0.460 31.366 31.823 0.005 0.000 1.185 78 V HN 0.157 nan 8.190 nan 0.000 0.447 79 T N -1.324 113.184 114.554 -0.077 0.000 3.175 79 T HA 0.183 4.533 4.350 -0.000 0.000 0.120 79 T C 0.874 175.504 174.700 -0.116 0.000 0.818 79 T CA -0.001 62.049 62.100 -0.084 0.000 0.721 79 T CB 0.123 68.939 68.868 -0.086 0.000 1.629 79 T HN 0.207 nan 8.240 nan 0.000 0.289 80 E N 1.829 121.925 120.200 -0.172 0.000 2.520 80 E HA 0.166 4.516 4.350 -0.000 0.000 0.201 80 E C 1.261 177.717 176.600 -0.240 0.000 1.122 80 E CA 0.736 57.022 56.400 -0.190 0.000 0.896 80 E CB -0.822 28.747 29.700 -0.217 0.000 0.891 80 E HN 0.690 nan 8.360 nan 0.000 0.533 81 G N 0.595 109.256 108.800 -0.232 0.000 2.574 81 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.282 81 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.282 81 G C -0.231 174.466 174.900 -0.338 0.000 1.257 81 G CA 0.242 45.241 45.100 -0.167 0.000 0.956 81 G HN 0.264 nan 8.290 nan 0.000 0.560 82 F N -0.169 119.779 119.950 -0.004 0.000 2.678 82 F HA 0.590 5.117 4.527 -0.000 0.000 0.308 82 F C 0.939 176.735 175.800 -0.005 0.000 1.118 82 F CA 0.129 58.125 58.000 -0.006 0.000 0.959 82 F CB 1.596 40.593 39.000 -0.005 0.000 1.305 82 F HN 1.010 nan 8.300 nan 0.000 0.443 83 T N -0.371 114.365 114.554 0.302 0.000 2.753 83 T HA 0.611 4.961 4.350 -0.000 0.000 0.309 83 T C 0.129 174.889 174.700 0.100 0.000 1.043 83 T CA 0.184 62.371 62.100 0.145 0.000 0.964 83 T CB 1.613 70.545 68.868 0.106 0.000 1.206 83 T HN 0.766 nan 8.240 nan 0.000 0.528 84 K N -0.881 119.558 120.400 0.064 0.000 2.960 84 K HA 0.136 4.456 4.320 -0.000 0.000 0.286 84 K C -0.681 175.961 176.600 0.071 0.000 2.705 84 K CA -0.025 56.298 56.287 0.060 0.000 1.481 84 K CB -0.992 31.544 32.500 0.060 0.000 2.944 84 K HN 1.045 nan 8.250 nan 0.000 0.340 85 K N 1.888 122.331 120.400 0.072 0.000 7.219 85 K HA -0.181 4.139 4.320 -0.000 0.000 0.683 85 K C -1.552 175.137 176.600 0.149 0.000 2.548 85 K CA 1.064 57.401 56.287 0.083 0.000 1.868 85 K CB -1.230 31.306 32.500 0.059 0.000 1.932 85 K HN 0.392 nan 8.250 nan 0.000 0.297 86 L N 3.385 124.681 121.223 0.122 0.000 2.673 86 L HA 0.172 4.512 4.340 -0.000 0.000 0.255 86 L C 0.497 177.407 176.870 0.067 0.000 1.015 86 L CA -0.373 54.542 54.840 0.125 0.000 0.930 86 L CB 1.523 43.623 42.059 0.068 0.000 1.185 86 L HN 0.791 nan 8.230 nan 0.000 0.457 87 Q N 2.807 122.649 119.800 0.070 0.000 2.225 87 Q HA 0.844 5.184 4.340 -0.000 0.000 0.177 87 Q C -0.717 175.300 176.000 0.029 0.000 1.073 87 Q CA -0.891 54.939 55.803 0.045 0.000 1.134 87 Q CB 1.150 29.913 28.738 0.041 0.000 1.210 87 Q HN 0.404 nan 8.270 nan 0.000 0.599 88 L N -3.407 117.826 121.223 0.018 0.000 2.666 88 L HA 0.507 4.847 4.340 -0.000 0.000 0.259 88 L C -0.755 176.071 176.870 -0.073 0.000 0.919 88 L CA -0.973 53.865 54.840 -0.003 0.000 0.927 88 L CB 0.942 43.045 42.059 0.075 0.000 1.423 88 L HN 0.507 nan 8.230 nan 0.000 0.426 89 V N 0.552 120.370 119.914 -0.161 0.000 5.209 89 V HA 0.950 5.070 4.120 -0.000 0.000 0.273 89 V C 1.272 177.052 176.094 -0.522 0.000 1.376 89 V CA 0.117 62.280 62.300 -0.229 0.000 0.689 89 V CB 0.026 31.748 31.823 -0.170 0.000 1.297 89 V HN 1.606 nan 8.190 nan 0.000 0.391 90 G N -0.791 107.694 108.800 -0.526 0.000 2.856 90 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.674 90 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.674 90 G C -0.052 174.613 174.900 -0.392 0.000 1.519 90 G CA 0.006 44.656 45.100 -0.751 0.000 0.940 90 G HN 1.569 nan 8.290 nan 0.000 0.564 91 V N 0.288 120.164 119.914 -0.065 0.000 2.672 91 V HA 0.585 4.705 4.120 -0.000 0.000 0.126 91 V C 2.299 178.554 176.094 0.267 0.000 0.826 91 V CA 1.167 63.526 62.300 0.098 0.000 1.391 91 V CB -1.046 30.842 31.823 0.108 0.000 0.892 91 V HN 2.476 nan 8.190 nan 0.000 0.387 92 G N -0.741 108.202 108.800 0.239 0.000 2.515 92 G HA2 0.077 4.037 3.960 -0.000 0.000 0.290 92 G HA3 0.077 4.037 3.960 -0.000 0.000 0.290 92 G C -0.079 174.987 174.900 0.277 0.000 0.795 92 G CA 0.439 45.658 45.100 0.199 0.000 1.866 92 G HN 0.738 nan 8.290 nan 0.000 0.476 93 Y N 1.280 121.600 120.300 0.033 0.000 2.652 93 Y HA 0.110 4.660 4.550 -0.000 0.000 0.275 93 Y C 1.939 177.865 175.900 0.042 0.000 1.133 93 Y CA -0.027 58.101 58.100 0.046 0.000 1.246 93 Y CB 0.330 38.818 38.460 0.047 0.000 1.334 93 Y HN 0.741 nan 8.280 nan 0.000 0.493 94 R N 0.908 121.516 120.500 0.180 0.000 3.392 94 R HA -0.208 4.132 4.340 -0.000 0.000 0.633 94 R C -0.369 175.988 176.300 0.095 0.000 0.241 94 R CA 0.789 56.952 56.100 0.105 0.000 1.946 94 R CB -1.542 28.798 30.300 0.066 0.000 0.835 94 R HN 0.199 nan 8.270 nan 0.000 0.633 95 A N -0.676 122.181 122.820 0.061 0.000 4.208 95 A HA 0.900 5.219 4.320 -0.000 0.000 0.243 95 A C -0.297 177.307 177.584 0.033 0.000 0.946 95 A CA 0.326 52.392 52.037 0.050 0.000 0.652 95 A CB 0.439 19.466 19.000 0.045 0.000 1.617 95 A HN 1.774 nan 8.150 nan 0.000 0.824 96 A N -2.980 119.855 122.820 0.025 0.000 2.863 96 A HA 0.544 4.864 4.320 -0.000 0.000 0.116 96 A C -0.280 177.310 177.584 0.011 0.000 1.443 96 A CA 0.912 52.959 52.037 0.016 0.000 2.163 96 A CB -0.800 18.208 19.000 0.013 0.000 2.160 96 A HN 2.210 nan 8.150 nan 0.000 0.937 97 V N 1.026 120.944 119.914 0.006 0.000 3.585 97 V HA -0.112 4.008 4.120 -0.000 0.000 0.489 97 V C -0.659 175.434 176.094 -0.002 0.000 0.682 97 V CA 1.670 63.970 62.300 -0.001 0.000 2.013 97 V CB -1.570 30.254 31.823 0.001 0.000 2.442 97 V HN 0.776 nan 8.190 nan 0.000 0.504 98 K N 3.812 124.209 120.400 -0.006 0.000 2.827 98 K HA 0.599 4.919 4.320 -0.000 0.000 0.186 98 K C 0.635 177.230 176.600 -0.009 0.000 1.093 98 K CA 0.034 56.318 56.287 -0.005 0.000 0.993 98 K CB 1.590 34.088 32.500 -0.003 0.000 1.199 98 K HN 1.544 nan 8.250 nan 0.000 0.598 99 G N 2.261 111.056 108.800 -0.010 0.000 2.578 99 G HA2 -0.384 3.575 3.960 -0.000 0.000 0.232 99 G HA3 -0.384 3.575 3.960 -0.000 0.000 0.232 99 G C 0.572 175.460 174.900 -0.020 0.000 1.176 99 G CA 0.268 45.361 45.100 -0.012 0.000 0.968 99 G HN 0.594 nan 8.290 nan 0.000 0.583 100 N N 0.184 118.869 118.700 -0.025 0.000 2.092 100 N HA 0.127 4.867 4.740 -0.000 0.000 0.189 100 N C 1.765 177.240 175.510 -0.058 0.000 1.040 100 N CA 1.836 54.862 53.050 -0.038 0.000 0.845 100 N CB -0.453 38.012 38.487 -0.036 0.000 1.017 100 N HN 1.419 nan 8.380 nan 0.000 0.426 101 V N -0.590 119.293 119.914 -0.052 0.000 3.503 101 V HA 0.285 4.405 4.120 -0.000 0.000 0.300 101 V C 0.149 176.215 176.094 -0.047 0.000 1.099 101 V CA -0.444 61.818 62.300 -0.063 0.000 1.117 101 V CB 0.373 32.176 31.823 -0.033 0.000 1.122 101 V HN 0.200 nan 8.190 nan 0.000 0.476 102 I N 1.934 122.483 120.570 -0.035 0.000 2.500 102 I HA 0.346 4.516 4.170 -0.000 0.000 0.286 102 I C -0.415 175.716 176.117 0.023 0.000 1.063 102 I CA -0.403 60.892 61.300 -0.008 0.000 1.062 102 I CB 1.602 39.594 38.000 -0.013 0.000 1.223 102 I HN 0.878 nan 8.210 nan 0.000 0.435 103 N N 7.700 126.409 118.700 0.015 0.000 2.524 103 N HA 0.633 5.373 4.740 -0.000 0.000 0.283 103 N C -1.328 174.194 175.510 0.021 0.000 1.142 103 N CA 0.172 53.230 53.050 0.014 0.000 0.984 103 N CB 1.456 39.945 38.487 0.003 0.000 1.155 103 N HN 0.568 nan 8.380 nan 0.000 0.467 104 L N 0.048 121.278 121.223 0.011 0.000 2.485 104 L HA 0.489 4.829 4.340 -0.000 0.000 0.245 104 L C -0.703 176.151 176.870 -0.027 0.000 1.137 104 L CA -0.878 53.971 54.840 0.015 0.000 0.954 104 L CB 1.804 43.898 42.059 0.060 0.000 1.560 104 L HN 0.568 nan 8.230 nan 0.000 0.403 105 S N 0.073 115.748 115.700 -0.043 0.000 2.511 105 S HA 0.460 4.930 4.470 -0.000 0.000 0.283 105 S C -0.790 173.639 174.600 -0.284 0.000 1.078 105 S CA -0.491 57.650 58.200 -0.098 0.000 0.994 105 S CB 0.550 63.708 63.200 -0.070 0.000 1.171 105 S HN 0.557 nan 8.310 nan 0.000 0.444 106 L N 3.728 124.781 121.223 -0.283 0.000 3.069 106 L HA 0.518 4.858 4.340 -0.000 0.000 0.271 106 L C 1.556 178.020 176.870 -0.677 0.000 1.201 106 L CA 0.104 54.410 54.840 -0.891 0.000 1.015 106 L CB 0.456 42.448 42.059 -0.111 0.000 1.371 106 L HN 0.939 nan 8.230 nan 0.000 0.574 107 G N -0.202 108.402 108.800 -0.327 0.000 2.231 107 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.206 107 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.206 107 G C 0.069 174.859 174.900 -0.184 0.000 0.996 107 G CA -0.680 44.279 45.100 -0.235 0.000 0.645 107 G HN 0.101 nan 8.290 nan 0.000 0.498 108 F N 2.165 122.049 119.950 -0.110 0.000 2.578 108 F HA 0.426 4.953 4.527 -0.000 0.000 0.381 108 F C 1.824 177.635 175.800 0.017 0.000 1.069 108 F CA 0.870 58.860 58.000 -0.018 0.000 1.231 108 F CB 1.466 40.438 39.000 -0.046 0.000 1.086 108 F HN 0.066 nan 8.300 nan 0.000 0.564 109 S N 2.314 118.141 115.700 0.212 0.000 2.571 109 S HA -0.160 4.310 4.470 -0.000 0.000 0.245 109 S C 0.281 175.003 174.600 0.202 0.000 0.976 109 S CA 0.623 58.910 58.200 0.146 0.000 0.954 109 S CB -1.009 62.246 63.200 0.091 0.000 0.756 109 S HN 0.685 nan 8.310 nan 0.000 0.535 110 H N -1.227 117.883 119.070 0.066 0.000 2.821 110 H HA 0.622 5.178 4.556 -0.000 0.000 0.373 110 H C -3.384 171.944 175.328 0.000 0.000 1.165 110 H CA -2.599 53.461 56.048 0.021 0.000 1.154 110 H CB -0.145 29.618 29.762 0.001 0.000 1.765 110 H HN -0.101 nan 8.280 nan 0.000 0.549 111 P HA -0.075 nan 4.420 nan 0.000 0.269 111 P C 0.664 177.699 177.300 -0.442 0.000 1.205 111 P CA -0.046 62.917 63.100 -0.228 0.000 0.780 111 P CB 0.971 32.614 31.700 -0.096 0.000 0.858 112 V N 0.285 120.026 119.914 -0.287 0.000 2.943 112 V HA 0.066 4.186 4.120 -0.000 0.000 0.211 112 V C -0.532 175.494 176.094 -0.113 0.000 1.187 112 V CA 0.570 62.698 62.300 -0.288 0.000 1.278 112 V CB -0.938 30.801 31.823 -0.141 0.000 1.008 112 V HN 0.648 nan 8.190 nan 0.000 0.509 113 D N 1.135 121.539 120.400 0.007 0.000 5.167 113 D HA -0.194 4.446 4.640 -0.000 0.000 0.237 113 D C -0.487 175.909 176.300 0.160 0.000 1.278 113 D CA 0.745 54.781 54.000 0.059 0.000 1.266 113 D CB -1.166 39.641 40.800 0.012 0.000 0.704 113 D HN 0.842 nan 8.370 nan 0.000 0.350 114 H N 1.577 120.691 119.070 0.073 0.000 2.658 114 H HA 0.227 4.783 4.556 -0.000 0.000 0.337 114 H C 0.296 175.638 175.328 0.023 0.000 1.009 114 H CA -0.806 55.291 56.048 0.081 0.000 1.231 114 H CB 1.649 31.472 29.762 0.103 0.000 1.508 114 H HN 0.386 nan 8.280 nan 0.000 0.517 115 Q N 4.454 124.119 119.800 -0.224 0.000 2.526 115 Q HA 0.137 4.477 4.340 -0.000 0.000 0.207 115 Q C -1.422 174.277 176.000 -0.501 0.000 1.078 115 Q CA -0.323 55.319 55.803 -0.268 0.000 1.041 115 Q CB 1.097 29.770 28.738 -0.108 0.000 1.228 115 Q HN 0.528 nan 8.270 nan 0.000 0.603 116 L N 1.821 122.885 121.223 -0.265 0.000 2.362 116 L HA 0.491 4.831 4.340 -0.000 0.000 0.275 116 L C -2.105 174.698 176.870 -0.111 0.000 0.998 116 L CA -1.741 52.972 54.840 -0.212 0.000 0.820 116 L CB 1.611 43.587 42.059 -0.138 0.000 1.270 116 L HN 0.629 nan 8.230 nan 0.000 0.415 117 P HA 0.056 nan 4.420 nan 0.000 0.272 117 P C 0.155 177.440 177.300 -0.025 0.000 1.243 117 P CA 0.130 63.211 63.100 -0.032 0.000 0.803 117 P CB 0.551 32.243 31.700 -0.013 0.000 0.974 118 A N 1.398 124.210 122.820 -0.012 0.000 1.862 118 A HA -0.084 4.236 4.320 -0.000 0.000 0.214 118 A C 1.708 179.290 177.584 -0.004 0.000 1.228 118 A CA 1.987 54.020 52.037 -0.007 0.000 0.665 118 A CB -1.962 17.037 19.000 -0.001 0.000 0.845 118 A HN 0.638 nan 8.150 nan 0.000 0.459 119 G N -0.480 108.322 108.800 0.002 0.000 3.003 119 G HA2 0.423 4.383 3.960 -0.000 0.000 0.266 119 G HA3 0.423 4.383 3.960 -0.000 0.000 0.266 119 G C -0.300 174.606 174.900 0.011 0.000 0.755 119 G CA 0.246 45.352 45.100 0.010 0.000 2.061 119 G HN 0.477 nan 8.290 nan 0.000 0.599 120 I N 1.039 121.610 120.570 0.003 0.000 2.739 120 I HA 0.314 4.484 4.170 -0.000 0.000 0.287 120 I C -0.875 175.237 176.117 -0.009 0.000 1.558 120 I CA -0.297 61.004 61.300 0.002 0.000 1.050 120 I CB 1.888 39.884 38.000 -0.007 0.000 1.432 120 I HN 0.321 nan 8.210 nan 0.000 0.432 121 T N 3.761 118.315 114.554 -0.001 0.000 2.906 121 T HA 1.009 5.359 4.350 -0.000 0.000 0.295 121 T C -0.672 174.026 174.700 -0.004 0.000 1.061 121 T CA -0.381 61.715 62.100 -0.007 0.000 1.000 121 T CB 2.401 71.269 68.868 -0.001 0.000 1.103 121 T HN 1.109 nan 8.240 nan 0.000 0.486 122 A N 0.982 123.795 122.820 -0.011 0.000 2.564 122 A HA 0.971 5.291 4.320 -0.000 0.000 0.288 122 A C -0.999 176.583 177.584 -0.003 0.000 1.164 122 A CA -0.693 51.341 52.037 -0.005 0.000 0.712 122 A CB 1.948 20.940 19.000 -0.013 0.000 1.303 122 A HN 1.117 nan 8.150 nan 0.000 0.418 123 E N -0.875 119.327 120.200 0.004 0.000 2.392 123 E HA 0.399 4.749 4.350 -0.000 0.000 0.281 123 E C -1.867 174.741 176.600 0.013 0.000 1.088 123 E CA -0.347 56.057 56.400 0.007 0.000 0.850 123 E CB 1.449 31.154 29.700 0.007 0.000 1.267 123 E HN 1.342 nan 8.360 nan 0.000 0.438 124 C N 2.069 121.377 119.300 0.014 0.000 2.321 124 C HA 0.589 5.049 4.460 -0.000 0.000 0.323 124 C C -1.511 173.490 174.990 0.019 0.000 1.191 124 C CA -1.678 57.351 59.018 0.020 0.000 1.455 124 C CB 0.379 28.132 27.740 0.023 0.000 2.083 124 C HN 0.542 nan 8.230 nan 0.000 0.442 125 P HA -0.072 nan 4.420 nan 0.000 0.208 125 P C 1.092 178.403 177.300 0.018 0.000 1.189 125 P CA 1.888 64.999 63.100 0.017 0.000 0.931 125 P CB 0.110 31.821 31.700 0.018 0.000 0.783 126 T N -1.355 113.211 114.554 0.021 0.000 3.018 126 T HA 0.071 4.421 4.350 -0.000 0.000 0.338 126 T C 1.191 175.907 174.700 0.027 0.000 1.208 126 T CA -0.215 61.898 62.100 0.022 0.000 0.963 126 T CB -0.221 68.661 68.868 0.022 0.000 1.697 126 T HN -0.059 nan 8.240 nan 0.000 0.560 127 Q N 0.718 120.536 119.800 0.031 0.000 2.391 127 Q HA 0.122 4.462 4.340 -0.000 0.000 0.211 127 Q C 1.022 177.052 176.000 0.051 0.000 0.908 127 Q CA 0.591 56.418 55.803 0.039 0.000 0.920 127 Q CB 0.160 28.922 28.738 0.040 0.000 1.056 127 Q HN 0.768 nan 8.270 nan 0.000 0.523 128 T N -1.660 112.922 114.554 0.047 0.000 3.326 128 T HA 0.607 4.957 4.350 -0.000 0.000 0.274 128 T C -0.458 174.268 174.700 0.043 0.000 1.608 128 T CA -0.595 61.538 62.100 0.054 0.000 1.433 128 T CB 0.208 69.102 68.868 0.043 0.000 1.034 128 T HN 0.150 nan 8.240 nan 0.000 0.694 129 E N 1.322 121.548 120.200 0.044 0.000 2.401 129 E HA 0.516 4.866 4.350 -0.000 0.000 0.283 129 E C -1.929 174.694 176.600 0.037 0.000 1.053 129 E CA -0.838 55.586 56.400 0.040 0.000 0.842 129 E CB 1.672 31.392 29.700 0.034 0.000 1.222 129 E HN 0.507 nan 8.360 nan 0.000 0.429 130 I N 3.088 123.680 120.570 0.038 0.000 2.571 130 I HA 0.359 4.529 4.170 -0.000 0.000 0.289 130 I C -0.876 175.263 176.117 0.037 0.000 1.115 130 I CA -1.096 60.223 61.300 0.032 0.000 1.045 130 I CB 2.030 40.044 38.000 0.024 0.000 1.238 130 I HN 0.325 nan 8.210 nan 0.000 0.424 131 V N 5.141 125.073 119.914 0.030 0.000 2.380 131 V HA 0.519 4.639 4.120 -0.000 0.000 0.286 131 V C -0.386 175.724 176.094 0.027 0.000 1.015 131 V CA -0.683 61.637 62.300 0.033 0.000 0.834 131 V CB 1.075 32.917 31.823 0.031 0.000 1.009 131 V HN 0.609 nan 8.190 nan 0.000 0.428 132 L N 1.934 123.176 121.223 0.031 0.000 2.407 132 L HA 0.600 4.940 4.340 -0.000 0.000 0.261 132 L C 0.435 177.327 176.870 0.037 0.000 1.108 132 L CA -0.649 54.205 54.840 0.024 0.000 0.995 132 L CB -0.086 41.982 42.059 0.014 0.000 1.349 132 L HN 0.468 nan 8.230 nan 0.000 0.423 133 K N 1.909 122.332 120.400 0.039 0.000 2.485 133 K HA 0.484 4.804 4.320 -0.000 0.000 0.277 133 K C 0.495 177.134 176.600 0.064 0.000 0.990 133 K CA 0.339 56.659 56.287 0.055 0.000 0.994 133 K CB 0.770 33.294 32.500 0.041 0.000 0.906 133 K HN 0.788 nan 8.250 nan 0.000 0.488 134 G N -0.177 108.688 108.800 0.109 0.000 2.695 134 G HA2 0.516 4.476 3.960 -0.000 0.000 0.290 134 G HA3 0.516 4.476 3.960 -0.000 0.000 0.290 134 G C -0.242 174.777 174.900 0.198 0.000 1.410 134 G CA -0.299 44.870 45.100 0.116 0.000 0.844 134 G HN 0.508 nan 8.290 nan 0.000 0.478 135 A N -0.764 122.157 122.820 0.167 0.000 1.993 135 A HA 0.357 4.677 4.320 -0.000 0.000 0.207 135 A C 0.737 178.505 177.584 0.306 0.000 1.224 135 A CA 0.814 52.980 52.037 0.215 0.000 0.749 135 A CB 0.053 19.119 19.000 0.110 0.000 0.884 135 A HN 0.495 nan 8.150 nan 0.000 0.467 136 D N 0.113 120.593 120.400 0.133 0.000 2.313 136 D HA 0.194 4.833 4.640 -0.000 0.000 0.239 136 D C 0.854 177.033 176.300 -0.202 0.000 1.142 136 D CA -0.185 53.828 54.000 0.022 0.000 0.847 136 D CB 1.395 42.193 40.800 -0.004 0.000 1.082 136 D HN 0.270 nan 8.370 nan 0.000 0.480 137 K N 3.317 123.395 120.400 -0.536 0.000 2.097 137 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 137 K C 1.600 177.950 176.600 -0.416 0.000 1.049 137 K CA 1.060 56.772 56.287 -0.958 0.000 0.933 137 K CB 0.174 31.956 32.500 -1.196 0.000 0.717 137 K HN 0.414 nan 8.250 nan 0.000 0.442 138 Q N 0.800 120.455 119.800 -0.242 0.000 1.967 138 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 138 Q C 2.080 178.019 176.000 -0.102 0.000 0.985 138 Q CA 2.116 57.837 55.803 -0.137 0.000 0.839 138 Q CB -0.410 28.277 28.738 -0.084 0.000 0.906 138 Q HN 0.236 nan 8.270 nan 0.000 0.423 139 V N 2.233 122.100 119.914 -0.078 0.000 2.222 139 V HA -0.367 3.753 4.120 -0.000 0.000 0.252 139 V C 2.630 178.698 176.094 -0.043 0.000 1.060 139 V CA 2.549 64.823 62.300 -0.044 0.000 1.027 139 V CB -1.272 30.535 31.823 -0.027 0.000 0.644 139 V HN 0.603 nan 8.190 nan 0.000 0.448 140 I N 0.625 121.157 120.570 -0.064 0.000 2.091 140 I HA -0.132 4.038 4.170 -0.000 0.000 0.239 140 I C 2.489 178.587 176.117 -0.032 0.000 1.061 140 I CA 2.428 63.702 61.300 -0.044 0.000 1.317 140 I CB -1.719 36.247 38.000 -0.058 0.000 1.031 140 I HN 0.204 nan 8.210 nan 0.000 0.401 141 G N -0.365 108.393 108.800 -0.070 0.000 2.475 141 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.220 141 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.220 141 G C 1.634 176.533 174.900 -0.000 0.000 1.125 141 G CA 1.263 46.343 45.100 -0.035 0.000 0.755 141 G HN 0.530 nan 8.290 nan 0.000 0.565 142 Q N 0.714 120.505 119.800 -0.015 0.000 2.033 142 Q HA -0.056 4.284 4.340 -0.000 0.000 0.196 142 Q C 2.744 178.750 176.000 0.010 0.000 0.970 142 Q CA 2.104 57.906 55.803 -0.002 0.000 0.828 142 Q CB -0.776 27.957 28.738 -0.008 0.000 0.895 142 Q HN 0.489 nan 8.270 nan 0.000 0.440 143 V N -0.853 119.073 119.914 0.021 0.000 2.594 143 V HA -0.067 4.053 4.120 -0.000 0.000 0.253 143 V C 2.116 178.228 176.094 0.030 0.000 1.069 143 V CA 1.769 64.103 62.300 0.055 0.000 1.082 143 V CB -1.575 30.278 31.823 0.050 0.000 0.680 143 V HN 0.346 nan 8.190 nan 0.000 0.469 144 A N 0.958 123.793 122.820 0.025 0.000 1.877 144 A HA 0.065 4.385 4.320 -0.000 0.000 0.216 144 A C 2.557 180.124 177.584 -0.029 0.000 1.186 144 A CA 2.499 54.557 52.037 0.035 0.000 0.620 144 A CB -1.199 17.881 19.000 0.132 0.000 0.822 144 A HN 0.956 nan 8.150 nan 0.000 0.443 145 A N 0.400 123.215 122.820 -0.008 0.000 1.865 145 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 145 A C 1.723 179.239 177.584 -0.114 0.000 1.191 145 A CA 1.880 53.889 52.037 -0.047 0.000 0.623 145 A CB -0.846 18.151 19.000 -0.005 0.000 0.826 145 A HN 0.509 nan 8.150 nan 0.000 0.444 146 D N 0.007 120.337 120.400 -0.116 0.000 2.239 146 D HA -0.175 4.465 4.640 -0.000 0.000 0.202 146 D C 1.852 177.859 176.300 -0.488 0.000 0.993 146 D CA 1.213 55.080 54.000 -0.221 0.000 0.874 146 D CB -0.305 40.366 40.800 -0.215 0.000 0.922 146 D HN 0.508 nan 8.370 nan 0.000 0.464 147 L N 0.498 121.478 121.223 -0.406 0.000 1.960 147 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 147 L C 2.595 179.194 176.870 -0.451 0.000 1.090 147 L CA 1.114 55.630 54.840 -0.540 0.000 0.759 147 L CB -0.449 41.458 42.059 -0.253 0.000 0.892 147 L HN -0.009 nan 8.230 nan 0.000 0.436 148 R N 1.489 121.823 120.500 -0.277 0.000 2.226 148 R HA -0.160 4.180 4.340 -0.000 0.000 0.246 148 R C 1.802 178.055 176.300 -0.078 0.000 1.161 148 R CA 1.406 57.386 56.100 -0.199 0.000 0.997 148 R CB -1.433 28.665 30.300 -0.336 0.000 0.870 148 R HN 0.322 nan 8.270 nan 0.000 0.465 149 A N 0.040 122.811 122.820 -0.081 0.000 2.259 149 A HA -0.042 4.278 4.320 -0.000 0.000 0.212 149 A C 1.271 179.007 177.584 0.252 0.000 1.178 149 A CA 0.684 52.753 52.037 0.053 0.000 0.734 149 A CB -0.881 18.137 19.000 0.030 0.000 0.774 149 A HN 0.627 nan 8.150 nan 0.000 0.481 150 Y N -2.886 117.390 120.300 -0.040 0.000 2.510 150 Y HA 0.096 4.646 4.550 -0.000 0.000 0.273 150 Y C 2.547 178.546 175.900 0.165 0.000 1.119 150 Y CA 0.410 58.487 58.100 -0.037 0.000 1.286 150 Y CB 0.432 38.819 38.460 -0.122 0.000 1.061 150 Y HN 0.306 nan 8.280 nan 0.000 0.542 151 R N -0.494 120.192 120.500 0.309 0.000 3.969 151 R HA 0.191 4.531 4.340 -0.000 0.000 0.120 151 R C -0.662 175.738 176.300 0.166 0.000 0.681 151 R CA -0.052 56.227 56.100 0.298 0.000 1.259 151 R CB 0.197 30.718 30.300 0.369 0.000 1.619 151 R HN 0.031 nan 8.270 nan 0.000 0.452 152 R N 0.065 120.623 120.500 0.097 0.000 1.113 152 R HA -0.107 4.233 4.340 -0.000 0.000 0.421 152 R C -2.824 173.497 176.300 0.034 0.000 1.359 152 R CA 0.450 56.567 56.100 0.028 0.000 1.299 152 R CB -0.818 29.499 30.300 0.028 0.000 3.643 152 R HN 0.149 nan 8.270 nan 0.000 0.496 153 P HA -0.041 nan 4.420 nan 0.000 0.261 153 P C -0.723 176.586 177.300 0.015 0.000 1.173 153 P CA 0.628 63.731 63.100 0.005 0.000 0.760 153 P CB 0.365 32.064 31.700 -0.002 0.000 0.783 154 E N 4.339 124.553 120.200 0.024 0.000 2.103 154 E HA 0.239 4.589 4.350 -0.000 0.000 0.254 154 E C -2.517 174.098 176.600 0.026 0.000 0.940 154 E CA -2.556 53.871 56.400 0.045 0.000 0.771 154 E CB 0.246 29.997 29.700 0.085 0.000 1.153 154 E HN 0.263 nan 8.360 nan 0.000 0.428 155 P HA -0.087 nan 4.420 nan 0.000 0.208 155 P C -1.001 176.097 177.300 -0.336 0.000 1.341 155 P CA 1.070 64.063 63.100 -0.178 0.000 1.235 155 P CB -0.652 30.905 31.700 -0.238 0.000 1.764 156 Y N -0.687 119.610 120.300 -0.005 0.000 2.728 156 Y HA 0.101 4.651 4.550 -0.000 0.000 0.320 156 Y C 1.637 177.531 175.900 -0.011 0.000 0.900 156 Y CA -0.237 57.860 58.100 -0.006 0.000 0.942 156 Y CB 0.440 38.897 38.460 -0.005 0.000 1.426 156 Y HN -0.018 nan 8.280 nan 0.000 0.566 157 K N -0.773 119.708 120.400 0.135 0.000 2.603 157 K HA 0.301 4.621 4.320 -0.000 0.000 0.216 157 K C 1.164 177.775 176.600 0.017 0.000 1.562 157 K CA 0.739 57.063 56.287 0.062 0.000 1.012 157 K CB 1.504 34.031 32.500 0.045 0.000 1.280 157 K HN 0.223 nan 8.250 nan 0.000 0.620 158 G N 2.374 111.182 108.800 0.015 0.000 2.205 158 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.261 158 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.261 158 G C -0.139 174.740 174.900 -0.035 0.000 0.980 158 G CA 0.714 45.808 45.100 -0.010 0.000 0.632 158 G HN 0.231 nan 8.290 nan 0.000 0.533 159 K N 0.521 120.890 120.400 -0.051 0.000 2.393 159 K HA 0.406 4.726 4.320 -0.000 0.000 0.264 159 K C 1.003 177.552 176.600 -0.085 0.000 0.979 159 K CA 0.843 57.056 56.287 -0.125 0.000 0.893 159 K CB 0.002 32.433 32.500 -0.116 0.000 0.967 159 K HN 1.731 nan 8.250 nan 0.000 0.521 160 G N -1.051 107.665 108.800 -0.141 0.000 2.619 160 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.686 160 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.686 160 G C -0.813 174.100 174.900 0.022 0.000 1.256 160 G CA -0.884 44.238 45.100 0.037 0.000 0.826 160 G HN 0.391 nan 8.290 nan 0.000 0.619 161 V N 2.227 122.190 119.914 0.082 0.000 2.450 161 V HA 0.430 4.550 4.120 -0.000 0.000 0.281 161 V C 1.063 177.098 176.094 -0.098 0.000 1.019 161 V CA 1.000 63.304 62.300 0.007 0.000 1.062 161 V CB 0.625 32.442 31.823 -0.009 0.000 0.979 161 V HN 0.926 nan 8.190 nan 0.000 0.477 162 R N 5.841 126.291 120.500 -0.084 0.000 2.837 162 R HA 0.602 4.942 4.340 -0.000 0.000 0.271 162 R C -1.608 174.706 176.300 0.022 0.000 0.993 162 R CA -0.706 55.346 56.100 -0.080 0.000 0.931 162 R CB 2.415 32.717 30.300 0.003 0.000 1.206 162 R HN 0.726 nan 8.270 nan 0.000 0.474 163 Y N -0.305 119.996 120.300 0.002 0.000 2.477 163 Y HA 0.569 5.119 4.550 -0.000 0.000 0.347 163 Y C 0.803 176.704 175.900 0.000 0.000 0.981 163 Y CA -1.100 57.000 58.100 0.001 0.000 1.033 163 Y CB 1.860 40.320 38.460 -0.001 0.000 1.245 163 Y HN 0.694 nan 8.280 nan 0.000 0.455 164 A N 1.102 124.009 122.820 0.145 0.000 2.038 164 A HA -0.339 3.981 4.320 -0.000 0.000 0.224 164 A C 1.127 178.698 177.584 -0.021 0.000 1.190 164 A CA 2.546 54.609 52.037 0.043 0.000 0.668 164 A CB -0.806 18.206 19.000 0.020 0.000 0.820 164 A HN 0.877 nan 8.150 nan 0.000 0.474 165 D N -0.593 119.723 120.400 -0.139 0.000 2.690 165 D HA 0.125 4.765 4.640 -0.000 0.000 0.236 165 D C 0.903 177.105 176.300 -0.163 0.000 1.218 165 D CA 0.264 54.140 54.000 -0.208 0.000 0.829 165 D CB 0.058 40.645 40.800 -0.354 0.000 1.009 165 D HN 0.636 nan 8.370 nan 0.000 0.482 166 E N -0.889 119.316 120.200 0.009 0.000 3.751 166 E HA 0.289 4.639 4.350 -0.000 0.000 0.281 166 E C 0.731 177.362 176.600 0.051 0.000 1.086 166 E CA -0.220 56.247 56.400 0.110 0.000 1.579 166 E CB 0.213 30.033 29.700 0.200 0.000 1.666 166 E HN 0.000 nan 8.360 nan 0.000 0.655 167 V N -4.343 115.605 119.914 0.057 0.000 5.564 167 V HA 0.201 4.321 4.120 -0.000 0.000 0.110 167 V C 0.540 176.647 176.094 0.021 0.000 1.126 167 V CA -0.048 62.269 62.300 0.028 0.000 1.004 167 V CB -0.634 31.201 31.823 0.020 0.000 1.373 167 V HN 0.475 nan 8.190 nan 0.000 0.661 168 V N 3.091 123.016 119.914 0.018 0.000 6.177 168 V HA -0.205 3.915 4.120 -0.000 0.000 0.277 168 V C 1.748 177.836 176.094 -0.010 0.000 0.580 168 V CA 1.050 63.352 62.300 0.003 0.000 0.697 168 V CB -2.054 29.774 31.823 0.008 0.000 0.575 168 V HN 0.754 nan 8.190 nan 0.000 0.569 169 R N 1.316 121.804 120.500 -0.020 0.000 2.073 169 R HA -0.036 4.304 4.340 -0.000 0.000 0.234 169 R C 1.336 177.612 176.300 -0.040 0.000 1.134 169 R CA 1.455 57.539 56.100 -0.027 0.000 0.952 169 R CB -0.306 29.974 30.300 -0.033 0.000 0.850 169 R HN 1.500 nan 8.270 nan 0.000 0.433 170 T N -0.916 113.598 114.554 -0.066 0.000 0.541 170 T HA -0.198 4.152 4.350 -0.000 0.000 0.774 170 T C -0.452 174.187 174.700 -0.102 0.000 0.992 170 T CA 0.310 62.354 62.100 -0.094 0.000 4.077 170 T CB -0.068 68.778 68.868 -0.036 0.000 2.303 170 T HN 0.205 nan 8.240 nan 0.000 0.398 171 K N 1.506 121.829 120.400 -0.128 0.000 2.546 171 K HA 0.307 4.627 4.320 -0.000 0.000 0.264 171 K C -0.165 176.473 176.600 0.062 0.000 0.937 171 K CA -0.394 55.852 56.287 -0.069 0.000 0.833 171 K CB 2.134 34.554 32.500 -0.133 0.000 1.378 171 K HN 1.029 nan 8.250 nan 0.000 0.432 172 E N 1.773 122.022 120.200 0.081 0.000 2.442 172 E HA 0.282 4.632 4.350 -0.000 0.000 0.262 172 E C 0.024 176.743 176.600 0.199 0.000 1.004 172 E CA -0.254 56.217 56.400 0.118 0.000 0.928 172 E CB 0.495 30.234 29.700 0.065 0.000 0.937 172 E HN 0.535 nan 8.360 nan 0.000 0.446 173 A N 3.161 126.087 122.820 0.176 0.000 2.433 173 A HA 0.016 4.336 4.320 -0.000 0.000 0.250 173 A C 0.485 178.123 177.584 0.090 0.000 1.113 173 A CA -0.154 51.955 52.037 0.119 0.000 0.794 173 A CB 0.285 19.263 19.000 -0.038 0.000 1.067 173 A HN 0.761 nan 8.150 nan 0.000 0.510 174 K N 0.742 121.173 120.400 0.053 0.000 2.218 174 K HA 0.148 4.468 4.320 -0.000 0.000 0.276 174 K C -0.862 175.748 176.600 0.016 0.000 1.022 174 K CA -0.331 55.981 56.287 0.041 0.000 0.946 174 K CB 0.582 33.104 32.500 0.037 0.000 1.000 174 K HN 0.417 nan 8.250 nan 0.000 0.468 175 K N 3.821 124.231 120.400 0.017 0.000 2.276 175 K HA 0.077 4.397 4.320 -0.000 0.000 0.285 175 K C 0.010 176.612 176.600 0.004 0.000 1.062 175 K CA -0.312 55.980 56.287 0.008 0.000 0.918 175 K CB 1.130 33.637 32.500 0.011 0.000 1.055 175 K HN 0.688 nan 8.250 nan 0.000 0.477 176 K N 0.000 120.399 120.400 -0.002 0.000 2.780 176 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 176 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 176 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543