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 1vax_1_H DATA FIRST_RESID 11 DATA SEQUENCE TKVVLGQNQY GKAEVRLVKV TRNTARHEIQ DLNVTSQLRG DFEAAHTAGD DATA SEQUENCE NAHVVATDTQ KNTVYAFARD GFATTEEFLL RLGKHFTEGF DWVTGGRWAA DATA SEQUENCE QQFFWDRIND HDHAFSRNKS EVRTAVLEIS GSEQAIVAGI EGLTVLKSTG DATA SEQUENCE SEFHGFPRDK YTTLQETTDR ILATDVSARW RYNTVEVDFD AVYASVRGLL DATA SEQUENCE LKAFAETHSL ALQQTMYEMG RAVIETHPEI DEIKMSLPNK HHFLVDLQPF DATA SEQUENCE GQDNPNEVFY AADRPYGLIE ATIQREGSRA DHPIWSN 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.698 174.700 -0.003 0.000 1.109 11 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 11 T CB 0.000 68.867 68.868 -0.003 0.000 0.612 12 K N 1.154 121.552 120.400 -0.003 0.000 2.205 12 K HA 0.757 5.077 4.320 0.000 0.000 0.279 12 K C -0.140 176.457 176.600 -0.005 0.000 1.027 12 K CA -0.431 55.854 56.287 -0.004 0.000 0.932 12 K CB 0.905 33.402 32.500 -0.004 0.000 1.032 12 K HN 0.979 nan 8.250 nan 0.000 0.466 13 V N 2.566 122.478 119.914 -0.005 0.000 2.427 13 V HA 0.530 4.650 4.120 0.000 0.000 0.286 13 V C -0.261 175.828 176.094 -0.008 0.000 1.034 13 V CA -0.736 61.560 62.300 -0.006 0.000 0.893 13 V CB 1.524 33.344 31.823 -0.004 0.000 0.982 13 V HN 0.640 nan 8.190 nan 0.000 0.452 14 V N 5.355 125.262 119.914 -0.012 0.000 2.735 14 V HA 0.435 4.555 4.120 0.000 0.000 0.310 14 V C -0.260 175.817 176.094 -0.029 0.000 1.061 14 V CA -0.738 61.552 62.300 -0.017 0.000 0.913 14 V CB 2.237 34.051 31.823 -0.015 0.000 1.005 14 V HN 0.692 nan 8.190 nan 0.000 0.428 15 L N 3.487 124.684 121.223 -0.042 0.000 2.313 15 L HA 0.590 4.930 4.340 0.000 0.000 0.282 15 L C 0.867 177.693 176.870 -0.073 0.000 1.092 15 L CA 0.351 55.142 54.840 -0.082 0.000 0.831 15 L CB 0.785 42.768 42.059 -0.125 0.000 1.159 15 L HN 0.882 nan 8.230 nan 0.000 0.442 16 G N 3.693 112.450 108.800 -0.072 0.000 2.773 16 G HA2 0.224 4.184 3.960 0.000 0.000 0.186 16 G HA3 0.224 4.184 3.960 0.000 0.000 0.186 16 G C -0.632 174.236 174.900 -0.053 0.000 1.411 16 G CA -0.531 44.540 45.100 -0.049 0.000 1.054 16 G HN 0.642 nan 8.290 nan 0.000 0.579 17 Q N 0.280 120.061 119.800 -0.031 0.000 2.349 17 Q HA 0.274 4.614 4.340 0.000 0.000 0.287 17 Q C -0.400 175.586 176.000 -0.023 0.000 1.044 17 Q CA 0.685 56.478 55.803 -0.017 0.000 0.918 17 Q CB 0.430 29.163 28.738 -0.008 0.000 1.242 17 Q HN 0.657 nan 8.270 nan 0.000 0.405 18 N N 0.168 118.872 118.700 0.007 0.000 2.710 18 N HA 0.414 5.154 4.740 0.000 0.000 0.257 18 N C -1.882 173.687 175.510 0.098 0.000 1.327 18 N CA -0.939 52.129 53.050 0.030 0.000 0.861 18 N CB 1.493 39.952 38.487 -0.046 0.000 1.532 18 N HN 0.570 nan 8.380 nan 0.000 0.499 19 Q N -0.932 118.922 119.800 0.090 0.000 2.578 19 Q HA 0.524 4.864 4.340 0.000 0.000 0.284 19 Q C -1.909 174.120 176.000 0.048 0.000 0.960 19 Q CA -1.109 54.725 55.803 0.051 0.000 0.809 19 Q CB 1.841 30.537 28.738 -0.069 0.000 1.462 19 Q HN 0.821 nan 8.270 nan 0.000 0.392 20 Y N -1.387 118.763 120.300 -0.250 0.000 2.624 20 Y HA 0.889 5.439 4.550 0.000 0.000 0.334 20 Y C -0.714 175.002 175.900 -0.307 0.000 1.155 20 Y CA -0.010 57.929 58.100 -0.267 0.000 1.046 20 Y CB 1.407 39.680 38.460 -0.311 0.000 1.316 20 Y HN 1.136 nan 8.280 nan 0.000 0.457 21 G N 1.638 110.124 108.800 -0.524 0.000 2.336 21 G HA2 0.391 4.351 3.960 0.000 0.000 0.286 21 G HA3 0.391 4.351 3.960 0.000 0.000 0.286 21 G C -2.211 172.523 174.900 -0.275 0.000 1.269 21 G CA -1.190 43.561 45.100 -0.582 0.000 0.873 21 G HN 0.631 nan 8.290 nan 0.000 0.494 22 K N 0.254 120.507 120.400 -0.245 0.000 2.213 22 K HA 0.791 5.111 4.320 0.000 0.000 0.270 22 K C 0.015 176.539 176.600 -0.127 0.000 1.002 22 K CA 0.199 56.404 56.287 -0.137 0.000 0.868 22 K CB 1.267 33.710 32.500 -0.096 0.000 1.093 22 K HN 1.021 nan 8.250 nan 0.000 0.454 23 A N 3.501 126.268 122.820 -0.088 0.000 2.325 23 A HA 0.445 4.765 4.320 0.000 0.000 0.333 23 A C -0.853 176.709 177.584 -0.036 0.000 1.155 23 A CA -0.425 51.568 52.037 -0.074 0.000 0.814 23 A CB 0.210 19.169 19.000 -0.068 0.000 1.206 23 A HN 0.932 nan 8.150 nan 0.000 0.482 24 E N -0.105 120.079 120.200 -0.026 0.000 2.230 24 E HA -0.129 4.221 4.350 0.000 0.000 0.206 24 E C -0.824 175.790 176.600 0.024 0.000 1.309 24 E CA 0.402 56.806 56.400 0.008 0.000 0.697 24 E CB -1.538 28.174 29.700 0.021 0.000 1.146 24 E HN 0.387 nan 8.360 nan 0.000 0.363 25 V N 2.267 122.182 119.914 0.002 0.000 2.372 25 V HA 0.095 4.215 4.120 0.000 0.000 0.261 25 V C 0.890 177.003 176.094 0.032 0.000 1.055 25 V CA -0.153 62.149 62.300 0.004 0.000 0.930 25 V CB 0.822 32.580 31.823 -0.109 0.000 1.031 25 V HN 0.204 nan 8.190 nan 0.000 0.479 26 R N 5.284 125.855 120.500 0.118 0.000 2.242 26 R HA 0.344 4.684 4.340 0.000 0.000 0.334 26 R C -0.614 175.808 176.300 0.204 0.000 1.071 26 R CA -0.310 55.883 56.100 0.154 0.000 0.922 26 R CB 0.882 31.272 30.300 0.150 0.000 1.023 26 R HN 0.473 nan 8.270 nan 0.000 0.458 27 L N 3.974 125.284 121.223 0.145 0.000 2.341 27 L HA 0.495 4.835 4.340 0.000 0.000 0.278 27 L C -1.126 175.823 176.870 0.132 0.000 1.005 27 L CA -0.724 54.219 54.840 0.173 0.000 0.818 27 L CB 2.195 44.258 42.059 0.007 0.000 1.259 27 L HN 0.191 nan 8.230 nan 0.000 0.418 28 V N 5.143 125.131 119.914 0.123 0.000 2.407 28 V HA 0.384 4.504 4.120 0.000 0.000 0.291 28 V C -0.385 175.708 176.094 -0.001 0.000 1.018 28 V CA -0.738 61.581 62.300 0.032 0.000 0.842 28 V CB 1.802 33.614 31.823 -0.019 0.000 0.996 28 V HN 0.751 nan 8.190 nan 0.000 0.426 29 K N 4.807 125.181 120.400 -0.043 0.000 2.265 29 K HA 0.623 4.943 4.320 0.000 0.000 0.267 29 K C -1.137 175.353 176.600 -0.183 0.000 0.994 29 K CA -0.296 55.940 56.287 -0.085 0.000 0.860 29 K CB 1.552 33.996 32.500 -0.093 0.000 1.099 29 K HN 0.388 nan 8.250 nan 0.000 0.448 30 V N 4.241 124.052 119.914 -0.172 0.000 2.394 30 V HA 0.367 4.487 4.120 0.000 0.000 0.282 30 V C -0.269 175.695 176.094 -0.216 0.000 1.031 30 V CA -0.693 61.480 62.300 -0.211 0.000 0.881 30 V CB 1.673 33.380 31.823 -0.193 0.000 0.982 30 V HN 0.847 nan 8.190 nan 0.000 0.451 31 T N 5.915 120.340 114.554 -0.215 0.000 2.743 31 T HA 0.441 4.791 4.350 0.000 0.000 0.292 31 T C 0.325 174.889 174.700 -0.226 0.000 0.972 31 T CA -0.518 61.468 62.100 -0.190 0.000 0.967 31 T CB 0.261 69.039 68.868 -0.151 0.000 0.926 31 T HN 0.819 nan 8.240 nan 0.000 0.459 32 R N 2.248 122.590 120.500 -0.264 0.000 2.718 32 R HA 0.356 4.696 4.340 0.000 0.000 0.307 32 R C 0.228 176.450 176.300 -0.131 0.000 1.244 32 R CA -0.539 55.355 56.100 -0.344 0.000 1.348 32 R CB -0.653 29.217 30.300 -0.717 0.000 1.304 32 R HN 0.404 nan 8.270 nan 0.000 0.663 33 N N 0.580 119.240 118.700 -0.067 0.000 2.106 33 N HA -0.126 4.614 4.740 0.000 0.000 0.188 33 N C 0.590 176.105 175.510 0.007 0.000 1.029 33 N CA 1.655 54.687 53.050 -0.030 0.000 0.848 33 N CB 0.164 38.637 38.487 -0.023 0.000 1.007 33 N HN 0.556 nan 8.380 nan 0.000 0.423 34 T N -2.831 111.747 114.554 0.040 0.000 2.844 34 T HA 0.620 4.971 4.350 0.000 0.000 0.274 34 T C 1.051 175.847 174.700 0.159 0.000 0.991 34 T CA -0.552 61.592 62.100 0.075 0.000 0.983 34 T CB 1.468 70.373 68.868 0.063 0.000 1.310 34 T HN 0.008 nan 8.240 nan 0.000 0.596 35 A N -0.185 122.722 122.820 0.145 0.000 2.119 35 A HA 0.179 4.499 4.320 0.000 0.000 0.217 35 A C 1.601 179.307 177.584 0.205 0.000 1.153 35 A CA 0.570 52.711 52.037 0.174 0.000 0.692 35 A CB -0.644 18.405 19.000 0.082 0.000 0.799 35 A HN 0.626 nan 8.150 nan 0.000 0.458 36 R N 1.585 122.198 120.500 0.188 0.000 2.612 36 R HA 0.185 4.525 4.340 0.000 0.000 0.273 36 R C -0.591 175.892 176.300 0.305 0.000 1.376 36 R CA -0.085 56.121 56.100 0.177 0.000 1.171 36 R CB -1.216 29.148 30.300 0.107 0.000 1.151 36 R HN 0.638 nan 8.270 nan 0.000 0.560 37 H N 1.792 120.976 119.070 0.190 0.000 2.707 37 H HA 0.144 4.700 4.556 0.000 0.000 0.359 37 H C -0.101 175.379 175.328 0.254 0.000 1.113 37 H CA -0.314 55.864 56.048 0.215 0.000 1.422 37 H CB 1.070 31.015 29.762 0.305 0.000 1.443 37 H HN 0.409 nan 8.280 nan 0.000 0.591 38 E N 2.121 122.427 120.200 0.176 0.000 2.256 38 E HA 0.352 4.702 4.350 0.000 0.000 0.267 38 E C -0.539 175.945 176.600 -0.193 0.000 0.892 38 E CA -0.788 55.631 56.400 0.032 0.000 0.775 38 E CB 2.685 32.376 29.700 -0.015 0.000 1.207 38 E HN 0.341 nan 8.360 nan 0.000 0.420 39 I N 1.658 122.024 120.570 -0.341 0.000 2.465 39 I HA 0.304 4.474 4.170 0.000 0.000 0.291 39 I C -0.275 175.681 176.117 -0.269 0.000 1.014 39 I CA -0.577 60.440 61.300 -0.471 0.000 1.093 39 I CB 1.662 39.092 38.000 -0.950 0.000 1.267 39 I HN 0.351 nan 8.210 nan 0.000 0.431 40 Q N 3.635 123.298 119.800 -0.229 0.000 2.309 40 Q HA 0.350 4.690 4.340 0.000 0.000 0.270 40 Q C -1.346 174.631 176.000 -0.038 0.000 1.023 40 Q CA -0.630 55.100 55.803 -0.122 0.000 0.758 40 Q CB 2.713 31.318 28.738 -0.222 0.000 1.247 40 Q HN 0.400 nan 8.270 nan 0.000 0.455 41 D N 3.769 124.204 120.400 0.058 0.000 2.425 41 D HA 0.498 5.138 4.640 0.000 0.000 0.240 41 D C -1.324 175.046 176.300 0.117 0.000 1.080 41 D CA -0.235 53.873 54.000 0.180 0.000 0.836 41 D CB 0.831 41.918 40.800 0.480 0.000 1.125 41 D HN 0.445 nan 8.370 nan 0.000 0.525 42 L N 2.862 124.140 121.223 0.092 0.000 2.350 42 L HA 0.528 4.868 4.340 0.000 0.000 0.260 42 L C 0.025 176.934 176.870 0.065 0.000 1.015 42 L CA -0.998 53.819 54.840 -0.038 0.000 0.821 42 L CB 2.379 44.384 42.059 -0.089 0.000 1.370 42 L HN 0.302 nan 8.230 nan 0.000 0.416 43 N N 0.839 119.526 118.700 -0.022 0.000 2.569 43 N HA 0.467 5.207 4.740 0.000 0.000 0.254 43 N C -1.577 173.919 175.510 -0.023 0.000 1.004 43 N CA -0.333 52.757 53.050 0.068 0.000 0.904 43 N CB 1.513 40.102 38.487 0.170 0.000 1.165 43 N HN 0.255 nan 8.380 nan 0.000 0.513 44 V N 2.042 121.946 119.914 -0.016 0.000 2.532 44 V HA 0.491 4.611 4.120 0.000 0.000 0.295 44 V C 0.313 176.382 176.094 -0.040 0.000 1.041 44 V CA -0.292 61.992 62.300 -0.026 0.000 0.926 44 V CB 1.652 33.474 31.823 -0.000 0.000 0.992 44 V HN 0.514 nan 8.190 nan 0.000 0.457 45 T N 2.798 117.321 114.554 -0.051 0.000 2.848 45 T HA 0.480 4.830 4.350 0.000 0.000 0.285 45 T C -0.529 174.094 174.700 -0.128 0.000 0.995 45 T CA -0.405 61.637 62.100 -0.096 0.000 0.970 45 T CB 1.569 70.369 68.868 -0.114 0.000 0.976 45 T HN 0.720 nan 8.240 nan 0.000 0.441 46 S N 3.154 118.735 115.700 -0.198 0.000 2.561 46 S HA 0.576 5.046 4.470 0.000 0.000 0.303 46 S C -1.285 172.972 174.600 -0.571 0.000 1.110 46 S CA -0.614 57.384 58.200 -0.337 0.000 1.034 46 S CB 0.771 63.918 63.200 -0.089 0.000 1.010 46 S HN 0.665 nan 8.310 nan 0.000 0.482 47 Q N 3.563 122.842 119.800 -0.869 0.000 2.331 47 Q HA 0.520 4.860 4.340 0.000 0.000 0.272 47 Q C -1.261 174.236 176.000 -0.838 0.000 1.062 47 Q CA -0.680 54.669 55.803 -0.757 0.000 0.806 47 Q CB 2.265 30.684 28.738 -0.533 0.000 1.312 47 Q HN 0.629 nan 8.270 nan 0.000 0.431 48 L N 1.811 122.618 121.223 -0.694 0.000 2.344 48 L HA 0.661 5.001 4.340 0.000 0.000 0.272 48 L C -0.165 176.722 176.870 0.028 0.000 1.035 48 L CA -0.767 53.873 54.840 -0.333 0.000 0.807 48 L CB 1.289 43.206 42.059 -0.235 0.000 1.237 48 L HN 0.419 nan 8.230 nan 0.000 0.442 49 R N 0.503 121.134 120.500 0.219 0.000 2.744 49 R HA 0.833 5.173 4.340 0.000 0.000 0.279 49 R C -0.298 176.176 176.300 0.289 0.000 0.977 49 R CA -0.478 55.816 56.100 0.323 0.000 0.906 49 R CB 2.301 32.659 30.300 0.098 0.000 1.197 49 R HN 0.875 nan 8.270 nan 0.000 0.463 50 G N 0.848 109.716 108.800 0.112 0.000 2.441 50 G HA2 -0.070 3.891 3.960 0.000 0.000 0.222 50 G HA3 -0.070 3.891 3.960 0.000 0.000 0.222 50 G C -1.785 172.843 174.900 -0.453 0.000 1.254 50 G CA -0.722 44.241 45.100 -0.228 0.000 0.959 50 G HN 0.515 nan 8.290 nan 0.000 0.474 51 D N 0.341 120.405 120.400 -0.561 0.000 2.411 51 D HA 0.587 5.227 4.640 0.000 0.000 0.225 51 D C -0.210 175.794 176.300 -0.494 0.000 1.156 51 D CA -0.409 53.374 54.000 -0.362 0.000 0.874 51 D CB -0.245 40.465 40.800 -0.149 0.000 1.034 51 D HN 0.233 nan 8.370 nan 0.000 0.502 52 F N 2.052 122.094 119.950 0.153 0.000 2.814 52 F HA 0.186 4.713 4.527 0.000 0.000 0.326 52 F C 1.719 177.629 175.800 0.183 0.000 1.159 52 F CA -0.608 57.487 58.000 0.159 0.000 1.234 52 F CB 0.579 39.691 39.000 0.186 0.000 1.016 52 F HN 0.269 nan 8.300 nan 0.000 0.510 53 E N 1.997 122.314 120.200 0.195 0.000 2.049 53 E HA -0.231 4.119 4.350 0.000 0.000 0.198 53 E C 2.321 178.994 176.600 0.122 0.000 1.007 53 E CA 2.025 58.499 56.400 0.124 0.000 0.809 53 E CB -0.141 29.589 29.700 0.050 0.000 0.749 53 E HN 0.318 nan 8.360 nan 0.000 0.450 54 A N 0.788 123.642 122.820 0.057 0.000 1.940 54 A HA -0.115 4.205 4.320 0.000 0.000 0.219 54 A C 2.470 180.040 177.584 -0.023 0.000 1.176 54 A CA 2.368 54.395 52.037 -0.016 0.000 0.631 54 A CB -1.163 17.771 19.000 -0.111 0.000 0.814 54 A HN 0.433 nan 8.150 nan 0.000 0.446 55 A N -0.752 122.065 122.820 -0.004 0.000 1.908 55 A HA -0.193 4.127 4.320 0.000 0.000 0.218 55 A C 1.971 179.457 177.584 -0.164 0.000 1.181 55 A CA 2.102 54.068 52.037 -0.118 0.000 0.627 55 A CB -0.822 18.074 19.000 -0.173 0.000 0.818 55 A HN 0.693 nan 8.150 nan 0.000 0.445 56 H N -0.648 118.393 119.070 -0.047 0.000 2.343 56 H HA -0.019 4.537 4.556 0.000 0.000 0.303 56 H C 2.558 177.862 175.328 -0.040 0.000 1.068 56 H CA 2.018 58.039 56.048 -0.045 0.000 1.359 56 H CB -0.275 29.476 29.762 -0.019 0.000 1.402 56 H HN 0.642 nan 8.280 nan 0.000 0.515 57 T N -2.860 111.751 114.554 0.095 0.000 3.067 57 T HA 0.259 4.609 4.350 0.000 0.000 0.261 57 T C 1.705 176.403 174.700 -0.003 0.000 1.110 57 T CA 0.677 62.799 62.100 0.036 0.000 1.113 57 T CB 0.185 69.069 68.868 0.027 0.000 0.917 57 T HN 0.322 nan 8.240 nan 0.000 0.499 58 A N -0.077 122.728 122.820 -0.024 0.000 2.548 58 A HA 0.704 5.024 4.320 0.000 0.000 0.236 58 A C 1.709 179.253 177.584 -0.066 0.000 1.246 58 A CA 0.428 52.439 52.037 -0.044 0.000 0.993 58 A CB -0.161 18.809 19.000 -0.050 0.000 1.209 58 A HN 1.267 nan 8.150 nan 0.000 0.570 59 G N 0.612 109.361 108.800 -0.085 0.000 2.160 59 G HA2 -0.249 3.711 3.960 0.000 0.000 0.251 59 G HA3 -0.249 3.711 3.960 0.000 0.000 0.251 59 G C -0.188 174.641 174.900 -0.119 0.000 1.008 59 G CA 0.444 45.477 45.100 -0.111 0.000 0.724 59 G HN 0.729 nan 8.290 nan 0.000 0.514 60 D N 0.205 120.530 120.400 -0.126 0.000 2.339 60 D HA 0.327 4.967 4.640 0.000 0.000 0.241 60 D C 1.087 177.277 176.300 -0.185 0.000 1.183 60 D CA -0.680 53.231 54.000 -0.148 0.000 0.859 60 D CB 0.141 40.845 40.800 -0.159 0.000 1.067 60 D HN 0.098 nan 8.370 nan 0.000 0.484 61 N N 3.262 121.859 118.700 -0.171 0.000 2.313 61 N HA 0.066 4.806 4.740 0.000 0.000 0.207 61 N C 1.214 176.616 175.510 -0.181 0.000 1.141 61 N CA 0.071 53.017 53.050 -0.173 0.000 0.830 61 N CB 0.725 39.130 38.487 -0.138 0.000 1.008 61 N HN 0.503 nan 8.380 nan 0.000 0.481 62 A N 0.523 123.185 122.820 -0.264 0.000 1.978 62 A HA -0.187 4.133 4.320 0.000 0.000 0.220 62 A C 1.407 178.753 177.584 -0.397 0.000 1.170 62 A CA 1.357 53.210 52.037 -0.307 0.000 0.636 62 A CB -0.413 18.340 19.000 -0.412 0.000 0.810 62 A HN 0.285 nan 8.150 nan 0.000 0.448 63 H N -1.434 117.306 119.070 -0.551 0.000 2.551 63 H HA 0.241 4.797 4.556 0.000 0.000 0.271 63 H C 0.009 175.270 175.328 -0.110 0.000 0.984 63 H CA -0.144 55.333 56.048 -0.952 0.000 1.164 63 H CB -0.218 28.962 29.762 -0.970 0.000 1.437 63 H HN 0.174 nan 8.280 nan 0.000 0.550 64 V N 2.817 122.746 119.914 0.026 0.000 2.326 64 V HA 0.024 4.144 4.120 0.000 0.000 0.249 64 V C 0.468 176.631 176.094 0.116 0.000 1.114 64 V CA -0.403 61.894 62.300 -0.005 0.000 1.028 64 V CB 0.207 31.878 31.823 -0.253 0.000 1.170 64 V HN -0.043 nan 8.190 nan 0.000 0.494 65 V N 5.244 125.303 119.914 0.240 0.000 2.434 65 V HA 0.183 4.303 4.120 0.000 0.000 0.281 65 V C 1.230 177.401 176.094 0.129 0.000 1.005 65 V CA 0.015 62.371 62.300 0.094 0.000 1.089 65 V CB 0.342 32.065 31.823 -0.167 0.000 0.978 65 V HN 0.934 nan 8.190 nan 0.000 0.474 66 A N 4.673 127.551 122.820 0.097 0.000 2.587 66 A HA 0.157 4.477 4.320 0.000 0.000 0.235 66 A C 1.727 179.344 177.584 0.055 0.000 1.044 66 A CA 0.585 52.669 52.037 0.079 0.000 0.754 66 A CB 0.019 19.055 19.000 0.060 0.000 0.968 66 A HN 1.163 nan 8.150 nan 0.000 0.509 67 T N -0.392 114.192 114.554 0.050 0.000 2.881 67 T HA -0.188 4.162 4.350 0.000 0.000 0.270 67 T C 1.226 175.920 174.700 -0.011 0.000 1.068 67 T CA 1.889 63.972 62.100 -0.028 0.000 1.131 67 T CB -0.399 68.455 68.868 -0.022 0.000 0.871 67 T HN 0.743 nan 8.240 nan 0.000 0.479 68 D N 1.002 121.416 120.400 0.023 0.000 2.144 68 D HA -0.081 4.559 4.640 0.000 0.000 0.200 68 D C 2.134 178.473 176.300 0.064 0.000 0.978 68 D CA 1.357 55.383 54.000 0.042 0.000 0.833 68 D CB -0.350 40.476 40.800 0.043 0.000 0.961 68 D HN 0.365 nan 8.370 nan 0.000 0.470 69 T N -0.293 114.306 114.554 0.074 0.000 2.821 69 T HA -0.127 4.223 4.350 0.000 0.000 0.267 69 T C 1.825 176.611 174.700 0.142 0.000 1.046 69 T CA 0.934 63.104 62.100 0.117 0.000 1.139 69 T CB -0.159 68.799 68.868 0.151 0.000 0.871 69 T HN 0.276 nan 8.240 nan 0.000 0.454 70 Q N 0.573 120.421 119.800 0.080 0.000 2.119 70 Q HA -0.079 4.261 4.340 0.000 0.000 0.201 70 Q C 2.398 178.434 176.000 0.060 0.000 0.972 70 Q CA 1.097 56.944 55.803 0.074 0.000 0.847 70 Q CB -0.127 28.470 28.738 -0.235 0.000 0.903 70 Q HN 0.426 nan 8.270 nan 0.000 0.433 71 K N 0.762 121.178 120.400 0.027 0.000 2.026 71 K HA -0.167 4.153 4.320 0.000 0.000 0.208 71 K C 1.610 178.265 176.600 0.093 0.000 1.048 71 K CA 1.344 57.650 56.287 0.031 0.000 0.929 71 K CB 0.054 32.607 32.500 0.089 0.000 0.713 71 K HN 0.131 nan 8.250 nan 0.000 0.439 72 N N 0.436 119.215 118.700 0.132 0.000 2.149 72 N HA -0.124 4.616 4.740 0.000 0.000 0.188 72 N C 1.679 177.225 175.510 0.061 0.000 1.019 72 N CA 1.812 54.956 53.050 0.157 0.000 0.857 72 N CB -0.731 37.822 38.487 0.110 0.000 0.997 72 N HN 0.269 nan 8.380 nan 0.000 0.426 73 T N 0.991 115.514 114.554 -0.052 0.000 2.788 73 T HA -0.046 4.304 4.350 0.000 0.000 0.268 73 T C 2.190 176.617 174.700 -0.455 0.000 1.044 73 T CA 0.720 62.601 62.100 -0.365 0.000 1.139 73 T CB -0.312 68.293 68.868 -0.438 0.000 0.867 73 T HN -0.019 nan 8.240 nan 0.000 0.454 74 V N 0.406 120.171 119.914 -0.247 0.000 2.255 74 V HA -0.198 3.922 4.120 0.000 0.000 0.247 74 V C 2.160 178.241 176.094 -0.021 0.000 1.051 74 V CA 1.669 63.847 62.300 -0.202 0.000 1.018 74 V CB -0.767 30.895 31.823 -0.269 0.000 0.641 74 V HN 0.471 nan 8.190 nan 0.000 0.445 75 Y N 0.538 120.890 120.300 0.087 0.000 2.242 75 Y HA -0.098 4.452 4.550 0.000 0.000 0.291 75 Y C 2.498 178.472 175.900 0.124 0.000 1.137 75 Y CA 1.095 59.259 58.100 0.107 0.000 1.181 75 Y CB -1.083 37.414 38.460 0.061 0.000 0.989 75 Y HN 0.186 nan 8.280 nan 0.000 0.527 76 A N -0.245 122.711 122.820 0.226 0.000 1.902 76 A HA -0.170 4.151 4.320 0.000 0.000 0.217 76 A C 2.180 179.974 177.584 0.351 0.000 1.181 76 A CA 1.425 53.590 52.037 0.213 0.000 0.623 76 A CB -1.313 17.763 19.000 0.127 0.000 0.818 76 A HN 0.510 nan 8.150 nan 0.000 0.443 77 F N -0.130 119.853 119.950 0.055 0.000 2.186 77 F HA -0.135 4.392 4.527 0.000 0.000 0.299 77 F C 2.866 178.836 175.800 0.283 0.000 1.090 77 F CA 0.294 58.345 58.000 0.084 0.000 1.307 77 F CB -0.095 38.867 39.000 -0.064 0.000 1.019 77 F HN 0.326 nan 8.300 nan 0.000 0.489 78 A N 0.562 123.707 122.820 0.541 0.000 1.978 78 A HA -0.288 4.032 4.320 0.000 0.000 0.220 78 A C 1.978 179.724 177.584 0.268 0.000 1.170 78 A CA 1.877 54.130 52.037 0.361 0.000 0.636 78 A CB -0.741 18.392 19.000 0.223 0.000 0.810 78 A HN 0.290 nan 8.150 nan 0.000 0.448 79 R N 0.820 121.451 120.500 0.218 0.000 2.117 79 R HA -0.161 4.179 4.340 0.000 0.000 0.243 79 R C 1.018 177.370 176.300 0.087 0.000 1.143 79 R CA 2.195 58.370 56.100 0.125 0.000 0.968 79 R CB -0.651 29.715 30.300 0.110 0.000 0.863 79 R HN 0.538 nan 8.270 nan 0.000 0.444 80 D N -0.344 120.121 120.400 0.109 0.000 2.347 80 D HA 0.112 4.752 4.640 0.000 0.000 0.215 80 D C 0.789 177.125 176.300 0.061 0.000 0.976 80 D CA 1.258 55.292 54.000 0.055 0.000 0.884 80 D CB -0.040 40.770 40.800 0.015 0.000 0.915 80 D HN 0.468 nan 8.370 nan 0.000 0.526 81 G N 1.031 109.904 108.800 0.122 0.000 2.781 81 G HA2 -0.031 3.930 3.960 0.000 0.000 0.683 81 G HA3 -0.031 3.930 3.960 0.000 0.000 0.683 81 G C -0.680 174.343 174.900 0.205 0.000 1.390 81 G CA -0.465 44.642 45.100 0.012 0.000 0.850 81 G HN 0.224 nan 8.290 nan 0.000 0.557 82 F N -3.137 116.776 119.950 -0.062 0.000 2.665 82 F HA 0.829 5.356 4.527 0.000 0.000 0.308 82 F C 0.746 176.532 175.800 -0.024 0.000 1.112 82 F CA -0.430 57.562 58.000 -0.015 0.000 0.972 82 F CB 0.802 39.815 39.000 0.021 0.000 1.295 82 F HN 1.250 nan 8.300 nan 0.000 0.440 83 A N 0.761 123.658 122.820 0.129 0.000 1.897 83 A HA 0.360 4.681 4.320 0.000 0.000 0.215 83 A C 0.915 178.563 177.584 0.107 0.000 1.181 83 A CA 1.821 53.896 52.037 0.064 0.000 0.620 83 A CB -0.685 18.369 19.000 0.090 0.000 0.821 83 A HN 1.161 nan 8.150 nan 0.000 0.443 84 T N -6.508 108.177 114.554 0.218 0.000 2.816 84 T HA 0.430 4.781 4.350 0.000 0.000 0.299 84 T C 0.596 175.443 174.700 0.243 0.000 1.230 84 T CA 0.253 62.474 62.100 0.203 0.000 1.007 84 T CB 1.062 70.043 68.868 0.188 0.000 1.289 84 T HN -0.069 nan 8.240 nan 0.000 0.508 85 T N 0.878 115.502 114.554 0.116 0.000 2.746 85 T HA -0.071 4.279 4.350 0.000 0.000 0.267 85 T C 1.625 176.279 174.700 -0.077 0.000 1.039 85 T CA 2.008 64.122 62.100 0.023 0.000 1.142 85 T CB -0.427 68.395 68.868 -0.077 0.000 0.866 85 T HN 0.767 nan 8.240 nan 0.000 0.444 86 E N 0.990 121.039 120.200 -0.252 0.000 2.077 86 E HA -0.136 4.214 4.350 0.000 0.000 0.193 86 E C 2.173 178.584 176.600 -0.315 0.000 0.989 86 E CA 1.095 57.194 56.400 -0.502 0.000 0.800 86 E CB -0.171 28.674 29.700 -1.425 0.000 0.746 86 E HN 0.656 nan 8.360 nan 0.000 0.452 87 E N -0.254 119.863 120.200 -0.138 0.000 2.110 87 E HA -0.216 4.134 4.350 0.000 0.000 0.193 87 E C 1.770 178.385 176.600 0.026 0.000 0.988 87 E CA 0.760 57.167 56.400 0.012 0.000 0.804 87 E CB -0.165 29.615 29.700 0.133 0.000 0.745 87 E HN 0.274 nan 8.360 nan 0.000 0.458 88 F N 1.506 121.362 119.950 -0.156 0.000 2.113 88 F HA -0.086 4.441 4.527 0.000 0.000 0.297 88 F C 1.923 177.573 175.800 -0.250 0.000 1.103 88 F CA 1.269 59.091 58.000 -0.297 0.000 1.248 88 F CB -0.277 38.285 39.000 -0.729 0.000 0.999 88 F HN 0.003 nan 8.300 nan 0.000 0.475 89 L N -0.504 120.579 121.223 -0.234 0.000 2.083 89 L HA -0.240 4.100 4.340 0.000 0.000 0.209 89 L C 2.521 179.192 176.870 -0.333 0.000 1.083 89 L CA 1.105 55.774 54.840 -0.285 0.000 0.752 89 L CB -0.863 41.124 42.059 -0.120 0.000 0.899 89 L HN 0.206 nan 8.230 nan 0.000 0.433 90 L N -0.438 120.642 121.223 -0.238 0.000 2.017 90 L HA -0.239 4.101 4.340 0.000 0.000 0.208 90 L C 2.899 179.608 176.870 -0.268 0.000 1.073 90 L CA 1.322 56.035 54.840 -0.212 0.000 0.745 90 L CB -0.487 41.504 42.059 -0.114 0.000 0.894 90 L HN 0.247 nan 8.230 nan 0.000 0.432 91 R N 0.339 120.687 120.500 -0.253 0.000 2.091 91 R HA -0.181 4.159 4.340 0.000 0.000 0.238 91 R C 2.329 178.489 176.300 -0.234 0.000 1.136 91 R CA 1.450 57.404 56.100 -0.245 0.000 0.959 91 R CB -0.233 29.910 30.300 -0.261 0.000 0.856 91 R HN 0.308 nan 8.270 nan 0.000 0.437 92 L N -0.510 120.483 121.223 -0.383 0.000 2.017 92 L HA -0.097 4.243 4.340 0.000 0.000 0.208 92 L C 2.623 179.060 176.870 -0.722 0.000 1.073 92 L CA 1.523 56.085 54.840 -0.463 0.000 0.745 92 L CB -0.830 40.855 42.059 -0.624 0.000 0.894 92 L HN 0.446 nan 8.230 nan 0.000 0.432 93 G N -0.007 108.054 108.800 -1.231 0.000 2.446 93 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 93 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 93 G C 1.677 176.189 174.900 -0.647 0.000 1.168 93 G CA 0.739 44.812 45.100 -1.712 0.000 0.771 93 G HN 0.307 nan 8.290 nan 0.000 0.551 94 K N -0.528 119.648 120.400 -0.374 0.000 2.097 94 K HA -0.091 4.229 4.320 0.000 0.000 0.206 94 K C 2.219 178.729 176.600 -0.150 0.000 1.049 94 K CA 1.263 57.435 56.287 -0.192 0.000 0.933 94 K CB -0.279 32.132 32.500 -0.149 0.000 0.717 94 K HN 0.509 nan 8.250 nan 0.000 0.442 95 H N 0.197 119.119 119.070 -0.246 0.000 2.290 95 H HA -0.140 4.416 4.556 0.000 0.000 0.298 95 H C 1.629 176.816 175.328 -0.235 0.000 1.087 95 H CA 1.949 57.849 56.048 -0.247 0.000 1.291 95 H CB -0.176 29.442 29.762 -0.239 0.000 1.369 95 H HN 0.079 nan 8.280 nan 0.000 0.492 96 F N 0.352 120.221 119.950 -0.135 0.000 2.206 96 F HA -0.104 4.423 4.527 0.000 0.000 0.298 96 F C 2.919 178.766 175.800 0.079 0.000 1.090 96 F CA 1.646 59.667 58.000 0.035 0.000 1.323 96 F CB -0.937 38.204 39.000 0.235 0.000 1.028 96 F HN 0.413 nan 8.300 nan 0.000 0.492 97 T N -2.347 112.316 114.554 0.181 0.000 2.812 97 T HA -0.125 4.225 4.350 0.000 0.000 0.264 97 T C 1.683 176.368 174.700 -0.025 0.000 1.042 97 T CA 1.430 63.598 62.100 0.114 0.000 1.140 97 T CB -0.484 68.450 68.868 0.110 0.000 0.870 97 T HN 0.296 nan 8.240 nan 0.000 0.445 98 E N 1.023 121.163 120.200 -0.101 0.000 2.230 98 E HA 0.154 4.504 4.350 0.000 0.000 0.192 98 E C 2.366 178.802 176.600 -0.274 0.000 0.987 98 E CA 0.511 56.816 56.400 -0.158 0.000 0.841 98 E CB -0.299 29.316 29.700 -0.142 0.000 0.783 98 E HN 0.667 nan 8.360 nan 0.000 0.481 99 G N 0.077 108.629 108.800 -0.413 0.000 2.712 99 G HA2 -0.028 3.932 3.960 0.000 0.000 0.212 99 G HA3 -0.028 3.932 3.960 0.000 0.000 0.212 99 G C 0.027 174.266 174.900 -1.101 0.000 1.142 99 G CA 0.048 44.700 45.100 -0.747 0.000 0.789 99 G HN 0.009 nan 8.290 nan 0.000 0.535 100 F N 0.394 120.088 119.950 -0.427 0.000 2.579 100 F HA 0.346 4.873 4.527 0.000 0.000 0.325 100 F C 0.353 175.713 175.800 -0.733 0.000 1.162 100 F CA -1.365 56.171 58.000 -0.774 0.000 0.946 100 F CB 1.827 40.275 39.000 -0.920 0.000 1.211 100 F HN -0.123 nan 8.300 nan 0.000 0.447 101 D N 1.927 122.014 120.400 -0.522 0.000 2.149 101 D HA -0.207 4.433 4.640 0.000 0.000 0.198 101 D C 1.777 177.972 176.300 -0.174 0.000 0.990 101 D CA 1.856 55.709 54.000 -0.245 0.000 0.839 101 D CB -0.068 40.686 40.800 -0.078 0.000 0.948 101 D HN 0.773 nan 8.370 nan 0.000 0.460 102 W N 0.877 122.111 121.300 -0.110 0.000 3.047 102 W HA 0.238 4.898 4.660 0.000 0.000 0.250 102 W C 0.170 176.541 176.519 -0.246 0.000 1.314 102 W CA -0.308 56.858 57.345 -0.298 0.000 1.540 102 W CB -0.464 28.571 29.460 -0.708 0.000 1.127 102 W HN -0.354 nan 8.180 nan 0.000 0.679 103 V N 3.288 123.055 119.914 -0.244 0.000 2.334 103 V HA 0.142 4.262 4.120 0.000 0.000 0.267 103 V C 1.173 177.275 176.094 0.014 0.000 1.040 103 V CA 0.453 62.743 62.300 -0.017 0.000 0.866 103 V CB 0.748 32.621 31.823 0.083 0.000 1.019 103 V HN 0.307 nan 8.190 nan 0.000 0.468 104 T N 0.717 115.291 114.554 0.034 0.000 3.040 104 T HA 0.526 4.876 4.350 0.000 0.000 0.250 104 T C 0.736 175.490 174.700 0.091 0.000 1.058 104 T CA 0.445 62.569 62.100 0.039 0.000 0.988 104 T CB 0.593 69.469 68.868 0.013 0.000 0.993 104 T HN 0.961 nan 8.240 nan 0.000 0.519 105 G N -1.126 107.763 108.800 0.148 0.000 2.348 105 G HA2 0.593 4.553 3.960 0.000 0.000 0.296 105 G HA3 0.593 4.553 3.960 0.000 0.000 0.296 105 G C -0.613 174.396 174.900 0.181 0.000 1.258 105 G CA -0.106 45.113 45.100 0.200 0.000 0.868 105 G HN 0.955 nan 8.290 nan 0.000 0.488 106 G N -1.325 107.480 108.800 0.009 0.000 2.327 106 G HA2 0.596 4.556 3.960 0.000 0.000 0.291 106 G HA3 0.596 4.556 3.960 0.000 0.000 0.291 106 G C -1.762 172.700 174.900 -0.730 0.000 1.290 106 G CA -0.144 44.633 45.100 -0.538 0.000 0.857 106 G HN 0.817 nan 8.290 nan 0.000 0.520 107 R N -0.222 119.599 120.500 -1.131 0.000 2.514 107 R HA 0.512 4.852 4.340 0.000 0.000 0.296 107 R C -1.638 174.097 176.300 -0.942 0.000 1.012 107 R CA -0.808 54.870 56.100 -0.703 0.000 0.897 107 R CB 1.200 31.258 30.300 -0.405 0.000 1.184 107 R HN 0.528 nan 8.270 nan 0.000 0.440 108 W N 3.547 124.775 121.300 -0.120 0.000 2.600 108 W HA 0.656 5.316 4.660 0.000 0.000 0.325 108 W C -0.664 175.770 176.519 -0.142 0.000 1.034 108 W CA -0.732 56.531 57.345 -0.137 0.000 1.226 108 W CB 2.166 31.549 29.460 -0.129 0.000 1.379 108 W HN 0.634 nan 8.180 nan 0.000 0.466 109 A N 2.072 124.886 122.820 -0.010 0.000 2.479 109 A HA 1.030 5.350 4.320 0.000 0.000 0.296 109 A C -1.376 176.171 177.584 -0.063 0.000 1.121 109 A CA -0.629 51.373 52.037 -0.059 0.000 0.743 109 A CB 1.942 20.881 19.000 -0.100 0.000 1.323 109 A HN 0.807 nan 8.150 nan 0.000 0.415 110 A N 0.158 122.916 122.820 -0.103 0.000 2.594 110 A HA 0.673 4.993 4.320 0.000 0.000 0.296 110 A C -1.279 176.178 177.584 -0.212 0.000 1.061 110 A CA -0.432 51.526 52.037 -0.132 0.000 0.689 110 A CB 1.077 20.012 19.000 -0.109 0.000 1.280 110 A HN 0.785 nan 8.150 nan 0.000 0.406 111 Q N 0.594 120.214 119.800 -0.301 0.000 2.282 111 Q HA 0.544 4.884 4.340 0.000 0.000 0.260 111 Q C -0.722 174.804 176.000 -0.790 0.000 0.964 111 Q CA -0.447 55.057 55.803 -0.498 0.000 0.880 111 Q CB 2.289 30.730 28.738 -0.495 0.000 1.286 111 Q HN 0.703 nan 8.270 nan 0.000 0.445 112 Q N 2.720 122.027 119.800 -0.822 0.000 2.331 112 Q HA 0.425 4.765 4.340 0.000 0.000 0.267 112 Q C -1.589 173.766 176.000 -1.075 0.000 1.006 112 Q CA -0.455 54.845 55.803 -0.838 0.000 0.818 112 Q CB 0.912 29.269 28.738 -0.635 0.000 1.276 112 Q HN 0.519 nan 8.270 nan 0.000 0.450 113 F N 3.325 123.034 119.950 -0.402 0.000 2.436 113 F HA 0.449 4.976 4.527 0.000 0.000 0.340 113 F C -0.425 175.151 175.800 -0.374 0.000 1.113 113 F CA -0.854 56.923 58.000 -0.372 0.000 1.022 113 F CB 0.908 39.821 39.000 -0.145 0.000 1.128 113 F HN 0.439 nan 8.300 nan 0.000 0.466 114 F N 1.208 121.230 119.950 0.120 0.000 2.375 114 F HA 0.419 4.946 4.527 0.000 0.000 0.333 114 F C -0.588 175.182 175.800 -0.049 0.000 1.104 114 F CA -0.713 57.347 58.000 0.100 0.000 1.149 114 F CB 0.843 39.892 39.000 0.081 0.000 1.190 114 F HN 0.364 nan 8.300 nan 0.000 0.533 115 W N 1.418 122.881 121.300 0.271 0.000 2.936 115 W HA 0.452 5.112 4.660 0.000 0.000 0.338 115 W C -1.086 175.585 176.519 0.253 0.000 1.121 115 W CA -0.599 56.870 57.345 0.207 0.000 1.209 115 W CB 1.426 30.938 29.460 0.088 0.000 1.420 115 W HN 0.288 nan 8.180 nan 0.000 0.516 116 D N 1.182 121.872 120.400 0.484 0.000 2.433 116 D HA 0.392 5.032 4.640 0.000 0.000 0.236 116 D C -0.243 176.295 176.300 0.397 0.000 1.026 116 D CA -0.931 53.285 54.000 0.360 0.000 0.884 116 D CB 1.690 42.614 40.800 0.207 0.000 1.384 116 D HN 0.130 nan 8.370 nan 0.000 0.477 117 R N 0.631 121.286 120.500 0.258 0.000 2.594 117 R HA 0.363 4.703 4.340 0.000 0.000 0.272 117 R C 0.209 176.522 176.300 0.022 0.000 1.074 117 R CA -0.340 55.782 56.100 0.037 0.000 1.105 117 R CB 0.874 31.146 30.300 -0.047 0.000 1.008 117 R HN 0.332 nan 8.270 nan 0.000 0.472 118 I N 3.398 123.934 120.570 -0.057 0.000 2.379 118 I HA -0.026 4.144 4.170 0.000 0.000 0.290 118 I C -0.081 176.030 176.117 -0.009 0.000 1.063 118 I CA -0.046 61.246 61.300 -0.014 0.000 1.351 118 I CB 0.412 38.386 38.000 -0.044 0.000 1.410 118 I HN 0.700 nan 8.210 nan 0.000 0.505 119 N N 4.642 123.345 118.700 0.005 0.000 2.699 119 N HA -0.264 4.476 4.740 0.000 0.000 0.256 119 N C 0.212 175.710 175.510 -0.019 0.000 0.993 119 N CA 1.046 54.096 53.050 -0.001 0.000 0.759 119 N CB -0.985 37.502 38.487 -0.000 0.000 0.906 119 N HN 0.767 nan 8.380 nan 0.000 0.541 120 D N -1.926 118.462 120.400 -0.021 0.000 2.911 120 D HA -0.295 4.345 4.640 0.000 0.000 0.227 120 D C -0.300 175.947 176.300 -0.089 0.000 1.164 120 D CA 1.044 55.019 54.000 -0.042 0.000 0.782 120 D CB -0.830 39.947 40.800 -0.037 0.000 1.094 120 D HN 0.669 nan 8.370 nan 0.000 0.425 121 H N 0.367 119.305 119.070 -0.219 0.000 2.815 121 H HA 0.055 4.611 4.556 0.000 0.000 0.350 121 H C 0.973 176.064 175.328 -0.394 0.000 1.080 121 H CA 0.716 56.574 56.048 -0.317 0.000 1.433 121 H CB 0.984 30.520 29.762 -0.377 0.000 1.432 121 H HN 0.066 nan 8.280 nan 0.000 0.592 122 D N 1.319 121.549 120.400 -0.285 0.000 2.178 122 D HA -0.144 4.496 4.640 0.000 0.000 0.201 122 D C 1.074 177.318 176.300 -0.095 0.000 0.980 122 D CA 1.532 55.438 54.000 -0.155 0.000 0.842 122 D CB 0.071 40.774 40.800 -0.161 0.000 0.948 122 D HN 0.757 nan 8.370 nan 0.000 0.472 123 H N -2.731 116.335 119.070 -0.007 0.000 2.885 123 H HA 0.676 5.232 4.556 0.000 0.000 0.237 123 H C -0.855 174.238 175.328 -0.392 0.000 1.229 123 H CA -0.478 55.445 56.048 -0.208 0.000 0.947 123 H CB -0.153 29.410 29.762 -0.330 0.000 2.223 123 H HN -0.053 nan 8.280 nan 0.000 0.628 124 A N 1.341 123.627 122.820 -0.891 0.000 2.343 124 A HA 0.635 4.955 4.320 0.000 0.000 0.308 124 A C -1.644 175.509 177.584 -0.720 0.000 1.092 124 A CA -0.482 51.154 52.037 -0.668 0.000 0.751 124 A CB 1.173 19.636 19.000 -0.896 0.000 1.203 124 A HN 0.212 nan 8.150 nan 0.000 0.452 125 F N 0.741 120.711 119.950 0.034 0.000 2.620 125 F HA 0.751 5.278 4.527 0.000 0.000 0.320 125 F C 0.606 176.626 175.800 0.367 0.000 1.069 125 F CA -0.580 57.542 58.000 0.203 0.000 0.953 125 F CB 2.422 41.561 39.000 0.232 0.000 1.322 125 F HN 0.575 nan 8.300 nan 0.000 0.479 126 S N 0.654 116.707 115.700 0.589 0.000 2.526 126 S HA 0.745 5.215 4.470 0.000 0.000 0.293 126 S C -0.945 173.772 174.600 0.194 0.000 1.092 126 S CA -0.941 57.480 58.200 0.368 0.000 0.980 126 S CB 2.066 65.370 63.200 0.172 0.000 1.048 126 S HN 0.666 nan 8.310 nan 0.000 0.483 127 R N 1.870 122.203 120.500 -0.278 0.000 2.442 127 R HA 0.314 4.654 4.340 0.000 0.000 0.291 127 R C -0.478 175.648 176.300 -0.291 0.000 1.069 127 R CA 0.036 55.692 56.100 -0.740 0.000 1.022 127 R CB -0.050 29.671 30.300 -0.966 0.000 0.976 127 R HN 0.767 nan 8.270 nan 0.000 0.443 128 N N 3.240 121.822 118.700 -0.197 0.000 2.527 128 N HA 0.113 4.853 4.740 0.000 0.000 0.236 128 N C -0.739 174.767 175.510 -0.008 0.000 0.999 128 N CA -0.170 52.864 53.050 -0.027 0.000 0.935 128 N CB 0.738 39.273 38.487 0.080 0.000 1.132 128 N HN 0.595 nan 8.380 nan 0.000 0.511 129 K N 1.148 121.524 120.400 -0.040 0.000 2.417 129 K HA 0.145 4.465 4.320 0.000 0.000 0.196 129 K C 0.748 177.368 176.600 0.034 0.000 1.023 129 K CA -0.003 56.274 56.287 -0.016 0.000 1.122 129 K CB 0.384 32.843 32.500 -0.068 0.000 0.850 129 K HN 0.345 nan 8.250 nan 0.000 0.521 130 S N 1.517 117.245 115.700 0.047 0.000 2.555 130 S HA -0.088 4.382 4.470 0.000 0.000 0.230 130 S C 0.282 174.926 174.600 0.074 0.000 0.978 130 S CA 0.627 58.851 58.200 0.040 0.000 0.934 130 S CB -0.255 62.955 63.200 0.017 0.000 0.766 130 S HN 0.522 nan 8.310 nan 0.000 0.533 131 E N -1.094 119.198 120.200 0.154 0.000 2.401 131 E HA 0.521 4.871 4.350 0.000 0.000 0.280 131 E C -1.919 174.880 176.600 0.333 0.000 1.039 131 E CA -0.933 55.596 56.400 0.215 0.000 0.814 131 E CB 1.298 31.131 29.700 0.223 0.000 1.275 131 E HN -0.116 nan 8.360 nan 0.000 0.448 132 V N 1.408 121.487 119.914 0.277 0.000 2.531 132 V HA 0.487 4.607 4.120 0.000 0.000 0.301 132 V C -0.239 175.944 176.094 0.149 0.000 1.034 132 V CA -0.778 61.628 62.300 0.177 0.000 0.865 132 V CB 1.647 33.547 31.823 0.128 0.000 0.995 132 V HN 0.689 nan 8.190 nan 0.000 0.424 133 R N 2.800 123.293 120.500 -0.012 0.000 2.404 133 R HA 0.724 5.064 4.340 0.000 0.000 0.291 133 R C -0.196 175.984 176.300 -0.200 0.000 1.025 133 R CA -0.080 55.991 56.100 -0.048 0.000 0.991 133 R CB 1.505 31.607 30.300 -0.330 0.000 1.053 133 R HN 0.893 nan 8.270 nan 0.000 0.479 134 T N 0.037 114.509 114.554 -0.138 0.000 2.916 134 T HA 0.825 5.175 4.350 0.000 0.000 0.292 134 T C -0.997 173.577 174.700 -0.209 0.000 1.055 134 T CA -0.877 61.111 62.100 -0.186 0.000 1.009 134 T CB 2.003 70.784 68.868 -0.144 0.000 1.118 134 T HN 0.674 nan 8.240 nan 0.000 0.497 135 A N 1.227 123.927 122.820 -0.200 0.000 2.517 135 A HA 0.722 5.042 4.320 0.000 0.000 0.297 135 A C -1.278 176.206 177.584 -0.168 0.000 1.050 135 A CA -0.758 51.160 52.037 -0.198 0.000 0.694 135 A CB 1.721 20.606 19.000 -0.191 0.000 1.277 135 A HN 1.016 nan 8.150 nan 0.000 0.400 136 V N 2.490 122.298 119.914 -0.177 0.000 2.638 136 V HA 0.639 4.759 4.120 0.000 0.000 0.306 136 V C -0.967 175.058 176.094 -0.115 0.000 1.052 136 V CA -0.499 61.715 62.300 -0.144 0.000 0.885 136 V CB 1.565 33.277 31.823 -0.185 0.000 0.999 136 V HN 0.956 nan 8.190 nan 0.000 0.424 137 L N 3.773 124.982 121.223 -0.023 0.000 2.341 137 L HA 0.765 5.106 4.340 0.000 0.000 0.278 137 L C -0.526 176.415 176.870 0.117 0.000 1.005 137 L CA 0.053 54.922 54.840 0.049 0.000 0.818 137 L CB 1.790 43.915 42.059 0.109 0.000 1.259 137 L HN 0.827 nan 8.230 nan 0.000 0.418 138 E N 4.660 124.910 120.200 0.083 0.000 2.234 138 E HA 0.562 4.912 4.350 0.000 0.000 0.266 138 E C -1.551 175.147 176.600 0.163 0.000 0.877 138 E CA -0.540 55.915 56.400 0.093 0.000 0.758 138 E CB 1.522 31.227 29.700 0.009 0.000 1.170 138 E HN 0.692 nan 8.360 nan 0.000 0.415 139 I N 2.744 123.460 120.570 0.244 0.000 2.433 139 I HA 0.283 4.453 4.170 0.000 0.000 0.292 139 I C -0.393 175.814 176.117 0.151 0.000 1.001 139 I CA -0.669 60.761 61.300 0.218 0.000 1.119 139 I CB 2.073 40.253 38.000 0.300 0.000 1.289 139 I HN 0.336 nan 8.210 nan 0.000 0.438 140 S N 4.476 120.238 115.700 0.104 0.000 2.539 140 S HA 0.604 5.074 4.470 0.000 0.000 0.235 140 S C 0.361 174.995 174.600 0.056 0.000 1.326 140 S CA 0.272 58.513 58.200 0.068 0.000 1.183 140 S CB 0.324 63.549 63.200 0.043 0.000 1.073 140 S HN 1.118 nan 8.310 nan 0.000 0.480 141 G N 3.747 112.580 108.800 0.055 0.000 2.620 141 G HA2 -0.381 3.579 3.960 0.000 0.000 0.315 141 G HA3 -0.381 3.579 3.960 0.000 0.000 0.315 141 G C 1.335 176.256 174.900 0.035 0.000 1.179 141 G CA 0.927 46.048 45.100 0.036 0.000 0.971 141 G HN 1.316 nan 8.290 nan 0.000 0.544 142 S N 0.877 116.594 115.700 0.028 0.000 2.414 142 S HA 0.076 4.546 4.470 0.000 0.000 0.227 142 S C 1.072 175.695 174.600 0.039 0.000 1.022 142 S CA 1.513 59.728 58.200 0.026 0.000 0.958 142 S CB -0.202 63.010 63.200 0.020 0.000 0.797 142 S HN 0.762 nan 8.310 nan 0.000 0.493 143 E N 0.871 121.102 120.200 0.051 0.000 2.354 143 E HA 0.189 4.539 4.350 0.000 0.000 0.269 143 E C -0.999 175.651 176.600 0.085 0.000 1.036 143 E CA -0.179 56.264 56.400 0.071 0.000 0.876 143 E CB 0.489 30.238 29.700 0.082 0.000 1.009 143 E HN 0.417 nan 8.360 nan 0.000 0.416 144 Q N 1.935 121.787 119.800 0.087 0.000 2.309 144 Q HA 0.551 4.891 4.340 0.000 0.000 0.270 144 Q C -1.455 174.596 176.000 0.085 0.000 1.023 144 Q CA -0.696 55.157 55.803 0.085 0.000 0.758 144 Q CB 2.232 31.008 28.738 0.063 0.000 1.247 144 Q HN 0.546 nan 8.270 nan 0.000 0.455 145 A N 3.817 126.678 122.820 0.067 0.000 2.331 145 A HA 0.777 5.098 4.320 0.000 0.000 0.320 145 A C -0.836 176.716 177.584 -0.055 0.000 1.138 145 A CA -0.527 51.498 52.037 -0.021 0.000 0.790 145 A CB 0.691 19.620 19.000 -0.118 0.000 1.206 145 A HN 0.758 nan 8.150 nan 0.000 0.470 146 I N 2.314 122.872 120.570 -0.020 0.000 2.465 146 I HA 0.464 4.634 4.170 0.000 0.000 0.291 146 I C -0.911 175.145 176.117 -0.103 0.000 1.014 146 I CA -0.930 60.370 61.300 -0.000 0.000 1.093 146 I CB 2.187 40.299 38.000 0.186 0.000 1.267 146 I HN 0.297 nan 8.210 nan 0.000 0.431 147 V N 5.248 125.007 119.914 -0.259 0.000 2.444 147 V HA 0.686 4.807 4.120 0.000 0.000 0.294 147 V C 0.054 175.873 176.094 -0.458 0.000 1.022 147 V CA -0.400 61.633 62.300 -0.444 0.000 0.850 147 V CB 1.634 33.096 31.823 -0.601 0.000 0.992 147 V HN 0.851 nan 8.190 nan 0.000 0.426 148 A N 3.660 126.021 122.820 -0.766 0.000 2.311 148 A HA 1.047 5.367 4.320 0.000 0.000 0.334 148 A C 0.208 176.960 177.584 -1.387 0.000 1.139 148 A CA 0.049 51.602 52.037 -0.808 0.000 0.830 148 A CB 1.839 20.552 19.000 -0.477 0.000 1.234 148 A HN 1.251 nan 8.150 nan 0.000 0.483 149 G N -0.995 107.279 108.800 -0.877 0.000 2.600 149 G HA2 0.563 4.524 3.960 0.000 0.000 0.293 149 G HA3 0.563 4.524 3.960 0.000 0.000 0.293 149 G C -1.715 173.180 174.900 -0.008 0.000 1.408 149 G CA -0.270 44.420 45.100 -0.682 0.000 0.782 149 G HN 1.160 nan 8.290 nan 0.000 0.482 150 I N 0.011 120.690 120.570 0.182 0.000 2.722 150 I HA 0.676 4.846 4.170 0.000 0.000 0.295 150 I C -1.063 175.152 176.117 0.165 0.000 1.161 150 I CA -0.819 60.663 61.300 0.303 0.000 1.032 150 I CB 2.212 40.424 38.000 0.354 0.000 1.244 150 I HN 0.876 nan 8.210 nan 0.000 0.421 151 E N 4.407 124.690 120.200 0.140 0.000 2.433 151 E HA 0.577 4.927 4.350 0.000 0.000 0.278 151 E C 0.109 176.753 176.600 0.073 0.000 0.976 151 E CA -0.584 55.863 56.400 0.078 0.000 0.793 151 E CB 1.770 31.500 29.700 0.051 0.000 1.311 151 E HN 0.910 nan 8.360 nan 0.000 0.460 152 G N 0.390 109.208 108.800 0.030 0.000 2.155 152 G HA2 -0.270 3.691 3.960 0.000 0.000 0.257 152 G HA3 -0.270 3.691 3.960 0.000 0.000 0.257 152 G C -0.285 174.618 174.900 0.005 0.000 0.983 152 G CA 0.483 45.593 45.100 0.017 0.000 0.676 152 G HN 0.415 nan 8.290 nan 0.000 0.528 153 L N 2.656 123.875 121.223 -0.007 0.000 2.282 153 L HA 0.628 4.968 4.340 0.000 0.000 0.287 153 L C 0.514 177.322 176.870 -0.103 0.000 1.075 153 L CA -0.338 54.480 54.840 -0.036 0.000 0.839 153 L CB 0.494 42.537 42.059 -0.027 0.000 1.219 153 L HN 0.090 nan 8.230 nan 0.000 0.434 154 T N 5.061 119.554 114.554 -0.101 0.000 2.817 154 T HA 0.570 4.920 4.350 0.000 0.000 0.293 154 T C -0.079 174.514 174.700 -0.178 0.000 0.964 154 T CA -0.229 61.787 62.100 -0.140 0.000 1.085 154 T CB 0.950 69.760 68.868 -0.097 0.000 0.921 154 T HN 0.518 nan 8.240 nan 0.000 0.502 155 V N 2.077 121.820 119.914 -0.285 0.000 3.102 155 V HA 0.921 5.041 4.120 0.000 0.000 0.312 155 V C -0.937 175.018 176.094 -0.231 0.000 1.135 155 V CA -1.210 60.890 62.300 -0.334 0.000 1.022 155 V CB 2.062 33.449 31.823 -0.727 0.000 1.056 155 V HN 0.860 nan 8.190 nan 0.000 0.436 156 L N 1.158 122.374 121.223 -0.011 0.000 2.549 156 L HA 0.641 4.981 4.340 0.000 0.000 0.259 156 L C -1.257 175.693 176.870 0.134 0.000 0.934 156 L CA -0.526 54.344 54.840 0.051 0.000 0.865 156 L CB 2.225 44.197 42.059 -0.144 0.000 1.352 156 L HN 0.825 nan 8.230 nan 0.000 0.410 157 K N 2.282 122.721 120.400 0.066 0.000 2.358 157 K HA 0.325 4.645 4.320 0.000 0.000 0.260 157 K C 0.543 177.068 176.600 -0.126 0.000 0.956 157 K CA -0.178 56.076 56.287 -0.055 0.000 0.834 157 K CB 2.029 34.412 32.500 -0.194 0.000 1.102 157 K HN 0.766 nan 8.250 nan 0.000 0.431 158 S N 0.542 116.176 115.700 -0.111 0.000 2.489 158 S HA -0.040 4.430 4.470 0.000 0.000 0.228 158 S C 1.002 175.552 174.600 -0.083 0.000 0.995 158 S CA 0.499 58.617 58.200 -0.137 0.000 0.934 158 S CB 0.164 63.315 63.200 -0.081 0.000 0.771 158 S HN 0.649 nan 8.310 nan 0.000 0.522 159 T N -1.222 113.297 114.554 -0.057 0.000 2.711 159 T HA 0.524 4.874 4.350 0.000 0.000 0.302 159 T C -0.030 174.645 174.700 -0.041 0.000 1.373 159 T CA 0.286 62.374 62.100 -0.018 0.000 1.000 159 T CB 0.955 69.839 68.868 0.027 0.000 1.483 159 T HN 1.057 nan 8.240 nan 0.000 0.499 160 G N 1.004 109.800 108.800 -0.007 0.000 2.165 160 G HA2 -0.014 3.946 3.960 0.000 0.000 0.226 160 G HA3 -0.014 3.946 3.960 0.000 0.000 0.226 160 G C -0.030 174.723 174.900 -0.245 0.000 1.035 160 G CA 0.662 45.746 45.100 -0.027 0.000 0.744 160 G HN 1.208 nan 8.290 nan 0.000 0.501 161 S N -0.258 115.328 115.700 -0.190 0.000 2.614 161 S HA 0.693 5.163 4.470 0.000 0.000 0.275 161 S C -0.472 174.075 174.600 -0.087 0.000 1.161 161 S CA 0.276 58.348 58.200 -0.212 0.000 0.969 161 S CB 1.298 64.404 63.200 -0.158 0.000 1.059 161 S HN 0.765 nan 8.310 nan 0.000 0.482 162 E N 2.707 122.862 120.200 -0.074 0.000 2.433 162 E HA 0.707 5.057 4.350 0.000 0.000 0.273 162 E C -1.704 174.968 176.600 0.121 0.000 0.950 162 E CA -1.022 55.423 56.400 0.075 0.000 0.796 162 E CB 1.701 31.497 29.700 0.161 0.000 1.330 162 E HN 0.369 nan 8.360 nan 0.000 0.455 163 F N 1.748 121.679 119.950 -0.032 0.000 2.915 163 F HA 0.344 4.871 4.527 0.000 0.000 0.350 163 F C -1.795 174.107 175.800 0.169 0.000 1.248 163 F CA -0.122 57.860 58.000 -0.030 0.000 1.084 163 F CB 1.004 40.023 39.000 0.031 0.000 1.391 163 F HN 0.755 nan 8.300 nan 0.000 0.548 164 H N 1.719 120.690 119.070 -0.166 0.000 2.960 164 H HA 0.714 5.270 4.556 0.000 0.000 0.323 164 H C 0.469 175.596 175.328 -0.334 0.000 1.326 164 H CA -1.372 54.529 56.048 -0.246 0.000 1.124 164 H CB 1.359 31.042 29.762 -0.131 0.000 1.853 164 H HN 0.792 nan 8.280 nan 0.000 0.536 165 G N -0.644 107.992 108.800 -0.273 0.000 2.159 165 G HA2 -0.263 3.698 3.960 0.000 0.000 0.256 165 G HA3 -0.263 3.698 3.960 0.000 0.000 0.256 165 G C 0.006 174.758 174.900 -0.247 0.000 0.977 165 G CA 0.261 45.237 45.100 -0.205 0.000 0.652 165 G HN 0.837 nan 8.290 nan 0.000 0.531 166 F N 0.268 120.074 119.950 -0.240 0.000 2.380 166 F HA 0.747 5.274 4.527 0.000 0.000 0.325 166 F C -1.321 174.437 175.800 -0.070 0.000 1.136 166 F CA -3.095 54.802 58.000 -0.172 0.000 1.171 166 F CB -0.688 38.168 39.000 -0.241 0.000 1.230 166 F HN -0.038 nan 8.300 nan 0.000 0.554 167 P HA 0.255 nan 4.420 nan 0.000 0.269 167 P C -1.161 176.242 177.300 0.172 0.000 1.215 167 P CA -0.413 62.755 63.100 0.113 0.000 0.780 167 P CB 0.496 32.268 31.700 0.121 0.000 0.898 168 R N 1.718 122.268 120.500 0.083 0.000 2.487 168 R HA 0.243 4.583 4.340 0.000 0.000 0.288 168 R C -0.409 175.932 176.300 0.068 0.000 1.394 168 R CA -0.641 55.518 56.100 0.098 0.000 1.155 168 R CB 0.736 31.052 30.300 0.027 0.000 1.156 168 R HN 0.543 nan 8.270 nan 0.000 0.553 169 D N 0.962 121.418 120.400 0.094 0.000 2.511 169 D HA 0.016 4.656 4.640 0.000 0.000 0.276 169 D C 0.882 177.177 176.300 -0.009 0.000 1.220 169 D CA -0.805 53.227 54.000 0.053 0.000 1.077 169 D CB 0.707 41.573 40.800 0.110 0.000 1.126 169 D HN 0.276 nan 8.370 nan 0.000 0.583 170 K N -1.304 119.013 120.400 -0.139 0.000 2.515 170 K HA -0.116 4.204 4.320 0.000 0.000 0.196 170 K C 0.424 176.817 176.600 -0.344 0.000 1.038 170 K CA 0.908 57.030 56.287 -0.274 0.000 0.967 170 K CB -0.403 31.856 32.500 -0.402 0.000 0.780 170 K HN 0.358 nan 8.250 nan 0.000 0.483 171 Y N 1.295 121.620 120.300 0.041 0.000 2.458 171 Y HA 0.203 4.753 4.550 0.000 0.000 0.256 171 Y C 0.115 176.049 175.900 0.056 0.000 1.159 171 Y CA -0.332 57.792 58.100 0.041 0.000 1.261 171 Y CB 0.630 39.111 38.460 0.035 0.000 1.119 171 Y HN -0.099 nan 8.280 nan 0.000 0.524 172 T N 0.210 114.864 114.554 0.166 0.000 2.806 172 T HA 0.291 4.641 4.350 0.000 0.000 0.290 172 T C 1.092 175.878 174.700 0.142 0.000 0.966 172 T CA 0.192 62.396 62.100 0.174 0.000 1.060 172 T CB 1.259 70.256 68.868 0.214 0.000 0.927 172 T HN 0.389 nan 8.240 nan 0.000 0.485 173 T N 0.153 114.796 114.554 0.147 0.000 2.993 173 T HA 0.204 4.554 4.350 0.000 0.000 0.260 173 T C 0.460 175.251 174.700 0.152 0.000 0.939 173 T CA -0.470 61.702 62.100 0.121 0.000 0.886 173 T CB -0.131 68.789 68.868 0.087 0.000 1.209 173 T HN 0.309 nan 8.240 nan 0.000 0.518 174 L N 3.603 124.940 121.223 0.188 0.000 2.540 174 L HA 0.306 4.646 4.340 0.000 0.000 0.276 174 L C -0.144 176.935 176.870 0.348 0.000 1.212 174 L CA 0.410 55.382 54.840 0.220 0.000 0.893 174 L CB 0.221 42.348 42.059 0.113 0.000 1.138 174 L HN 0.190 nan 8.230 nan 0.000 0.491 175 Q N 4.347 124.312 119.800 0.275 0.000 2.235 175 Q HA 0.267 4.607 4.340 0.000 0.000 0.250 175 Q C -0.397 175.796 176.000 0.323 0.000 0.909 175 Q CA -0.286 55.664 55.803 0.245 0.000 0.910 175 Q CB 1.099 29.931 28.738 0.155 0.000 1.223 175 Q HN 0.637 nan 8.270 nan 0.000 0.432 176 E N 0.682 121.023 120.200 0.235 0.000 2.404 176 E HA 0.211 4.561 4.350 0.000 0.000 0.261 176 E C -0.256 176.478 176.600 0.223 0.000 1.074 176 E CA 0.260 56.800 56.400 0.233 0.000 0.917 176 E CB 0.760 30.477 29.700 0.028 0.000 0.965 176 E HN 0.364 nan 8.360 nan 0.000 0.433 177 T N -0.506 114.216 114.554 0.280 0.000 2.894 177 T HA 0.257 4.607 4.350 0.000 0.000 0.309 177 T C 0.066 174.937 174.700 0.284 0.000 1.208 177 T CA -0.452 61.790 62.100 0.237 0.000 1.016 177 T CB 1.475 70.479 68.868 0.227 0.000 1.192 177 T HN 0.555 nan 8.240 nan 0.000 0.491 178 T N -0.591 114.091 114.554 0.213 0.000 3.040 178 T HA 0.371 4.721 4.350 0.000 0.000 0.266 178 T C -0.241 174.558 174.700 0.165 0.000 1.005 178 T CA -0.208 62.025 62.100 0.222 0.000 0.906 178 T CB 0.139 69.102 68.868 0.157 0.000 1.082 178 T HN 0.464 nan 8.240 nan 0.000 0.531 179 D N 1.371 121.858 120.400 0.146 0.000 2.452 179 D HA 0.317 4.957 4.640 0.000 0.000 0.226 179 D C -0.616 175.763 176.300 0.131 0.000 1.366 179 D CA -0.427 53.645 54.000 0.120 0.000 0.986 179 D CB 1.556 42.427 40.800 0.118 0.000 1.420 179 D HN 0.649 nan 8.370 nan 0.000 0.583 180 R N 2.093 122.649 120.500 0.094 0.000 2.781 180 R HA 0.650 4.990 4.340 0.000 0.000 0.269 180 R C -0.755 175.541 176.300 -0.006 0.000 1.025 180 R CA -0.939 55.220 56.100 0.099 0.000 0.914 180 R CB 0.984 31.343 30.300 0.099 0.000 1.236 180 R HN 0.132 nan 8.270 nan 0.000 0.465 181 I N 1.510 122.032 120.570 -0.080 0.000 2.428 181 I HA 0.208 4.378 4.170 0.000 0.000 0.289 181 I C -0.703 175.311 176.117 -0.172 0.000 1.019 181 I CA -0.970 60.184 61.300 -0.243 0.000 1.351 181 I CB 1.570 39.244 38.000 -0.543 0.000 1.412 181 I HN 0.419 nan 8.210 nan 0.000 0.513 182 L N 7.487 128.618 121.223 -0.153 0.000 2.345 182 L HA 0.694 5.034 4.340 0.000 0.000 0.274 182 L C -0.531 176.345 176.870 0.009 0.000 0.999 182 L CA -0.087 54.714 54.840 -0.064 0.000 0.849 182 L CB 1.015 43.033 42.059 -0.067 0.000 1.220 182 L HN 0.616 nan 8.230 nan 0.000 0.422 183 A N 3.153 125.937 122.820 -0.060 0.000 2.355 183 A HA 0.896 5.216 4.320 0.000 0.000 0.317 183 A C -0.463 177.075 177.584 -0.076 0.000 1.094 183 A CA -0.301 51.680 52.037 -0.093 0.000 0.764 183 A CB 1.750 20.600 19.000 -0.251 0.000 1.230 183 A HN 0.648 nan 8.150 nan 0.000 0.448 184 T N 0.104 114.568 114.554 -0.150 0.000 2.792 184 T HA 0.499 4.849 4.350 0.000 0.000 0.303 184 T C -2.124 172.448 174.700 -0.215 0.000 1.310 184 T CA -0.569 61.429 62.100 -0.168 0.000 1.007 184 T CB 1.498 70.285 68.868 -0.134 0.000 1.335 184 T HN 0.545 nan 8.240 nan 0.000 0.504 185 D N 2.103 122.396 120.400 -0.179 0.000 2.414 185 D HA 0.384 5.024 4.640 0.000 0.000 0.232 185 D C -0.213 176.007 176.300 -0.133 0.000 1.070 185 D CA -0.149 53.757 54.000 -0.156 0.000 0.839 185 D CB 1.784 42.501 40.800 -0.138 0.000 1.079 185 D HN 0.323 nan 8.370 nan 0.000 0.521 186 V N 2.459 122.288 119.914 -0.142 0.000 2.403 186 V HA 0.060 4.180 4.120 0.000 0.000 0.265 186 V C 0.574 176.654 176.094 -0.023 0.000 1.034 186 V CA 0.281 62.523 62.300 -0.097 0.000 1.036 186 V CB 0.168 31.922 31.823 -0.116 0.000 1.032 186 V HN 0.391 nan 8.190 nan 0.000 0.478 187 S N 4.446 120.143 115.700 -0.005 0.000 2.594 187 S HA 0.791 5.262 4.470 0.000 0.000 0.322 187 S C 0.066 174.703 174.600 0.062 0.000 1.085 187 S CA -0.347 57.871 58.200 0.029 0.000 1.116 187 S CB 1.334 64.541 63.200 0.012 0.000 0.979 187 S HN 0.982 nan 8.310 nan 0.000 0.465 188 A N 4.078 126.970 122.820 0.119 0.000 2.449 188 A HA 0.880 5.200 4.320 0.000 0.000 0.302 188 A C -0.663 177.052 177.584 0.217 0.000 1.048 188 A CA -0.914 51.239 52.037 0.193 0.000 0.708 188 A CB 1.379 20.535 19.000 0.259 0.000 1.274 188 A HN 0.716 nan 8.150 nan 0.000 0.410 189 R N 0.458 121.096 120.500 0.231 0.000 2.574 189 R HA 0.563 4.903 4.340 0.000 0.000 0.288 189 R C -1.801 174.707 176.300 0.347 0.000 1.004 189 R CA -0.291 55.879 56.100 0.116 0.000 0.895 189 R CB 1.847 32.274 30.300 0.211 0.000 1.191 189 R HN 0.841 nan 8.270 nan 0.000 0.444 190 W N 1.434 122.791 121.300 0.096 0.000 2.819 190 W HA 0.594 5.254 4.660 0.000 0.000 0.337 190 W C -0.810 175.623 176.519 -0.144 0.000 1.077 190 W CA -1.277 56.081 57.345 0.022 0.000 1.226 190 W CB 0.896 30.288 29.460 -0.114 0.000 1.419 190 W HN 0.277 nan 8.180 nan 0.000 0.502 191 R N 3.023 123.605 120.500 0.137 0.000 2.265 191 R HA 0.350 4.690 4.340 0.000 0.000 0.319 191 R C -1.153 175.137 176.300 -0.017 0.000 1.006 191 R CA -0.664 55.386 56.100 -0.083 0.000 0.880 191 R CB 0.570 30.857 30.300 -0.021 0.000 1.077 191 R HN 0.656 nan 8.270 nan 0.000 0.454 192 Y N 2.546 122.914 120.300 0.113 0.000 2.309 192 Y HA 0.053 4.603 4.550 0.000 0.000 0.327 192 Y C 1.369 177.317 175.900 0.079 0.000 1.172 192 Y CA -0.309 57.878 58.100 0.144 0.000 1.280 192 Y CB 1.068 39.638 38.460 0.184 0.000 1.234 192 Y HN 0.646 nan 8.280 nan 0.000 0.512 193 N N -0.478 118.380 118.700 0.264 0.000 2.270 193 N HA 0.035 4.775 4.740 0.000 0.000 0.198 193 N C -0.021 175.572 175.510 0.137 0.000 1.117 193 N CA 0.167 53.316 53.050 0.165 0.000 0.845 193 N CB 0.703 39.276 38.487 0.143 0.000 0.980 193 N HN 0.525 nan 8.380 nan 0.000 0.486 194 T N -0.609 114.034 114.554 0.149 0.000 2.840 194 T HA 0.205 4.555 4.350 0.000 0.000 0.317 194 T C 0.414 175.161 174.700 0.078 0.000 1.401 194 T CA -0.659 61.493 62.100 0.087 0.000 1.028 194 T CB 1.725 70.617 68.868 0.041 0.000 1.317 194 T HN -0.051 nan 8.240 nan 0.000 0.495 195 V N 0.336 120.288 119.914 0.064 0.000 3.650 195 V HA 0.387 4.507 4.120 0.000 0.000 0.271 195 V C 0.857 176.940 176.094 -0.018 0.000 1.281 195 V CA 0.821 63.188 62.300 0.111 0.000 1.120 195 V CB -0.628 31.276 31.823 0.135 0.000 0.856 195 V HN 0.853 nan 8.190 nan 0.000 0.443 196 E N 1.572 121.718 120.200 -0.091 0.000 1.892 196 E HA 0.481 4.832 4.350 0.000 0.000 0.271 196 E C -0.764 175.648 176.600 -0.313 0.000 1.146 196 E CA -0.181 56.124 56.400 -0.159 0.000 1.096 196 E CB 0.765 30.416 29.700 -0.081 0.000 1.155 196 E HN 0.396 nan 8.360 nan 0.000 0.458 197 V N 1.834 121.358 119.914 -0.650 0.000 2.876 197 V HA 0.100 4.220 4.120 0.000 0.000 0.312 197 V C -0.245 175.291 176.094 -0.930 0.000 1.085 197 V CA -1.032 60.753 62.300 -0.858 0.000 0.945 197 V CB 2.106 33.131 31.823 -1.330 0.000 1.017 197 V HN 0.531 nan 8.190 nan 0.000 0.428 198 D N 2.705 122.814 120.400 -0.485 0.000 2.508 198 D HA 0.171 4.811 4.640 0.000 0.000 0.224 198 D C 0.888 177.077 176.300 -0.185 0.000 1.171 198 D CA -0.098 53.751 54.000 -0.252 0.000 1.006 198 D CB 0.159 40.904 40.800 -0.091 0.000 1.073 198 D HN 0.347 nan 8.370 nan 0.000 0.513 199 F N 1.253 121.202 119.950 -0.002 0.000 2.087 199 F HA -0.236 4.291 4.527 0.000 0.000 0.299 199 F C 2.100 178.008 175.800 0.179 0.000 1.100 199 F CA 1.194 59.236 58.000 0.070 0.000 1.226 199 F CB -0.372 38.663 39.000 0.057 0.000 0.983 199 F HN 0.281 nan 8.300 nan 0.000 0.479 200 D N -0.146 120.447 120.400 0.322 0.000 2.117 200 D HA -0.112 4.528 4.640 0.000 0.000 0.198 200 D C 2.361 178.823 176.300 0.269 0.000 0.982 200 D CA 1.474 55.645 54.000 0.286 0.000 0.828 200 D CB -0.732 40.192 40.800 0.206 0.000 0.967 200 D HN 0.233 nan 8.370 nan 0.000 0.464 201 A N 0.519 123.446 122.820 0.180 0.000 1.902 201 A HA -0.134 4.186 4.320 0.000 0.000 0.217 201 A C 2.507 180.178 177.584 0.146 0.000 1.181 201 A CA 1.262 53.382 52.037 0.139 0.000 0.623 201 A CB -0.730 18.323 19.000 0.088 0.000 0.818 201 A HN 0.150 nan 8.150 nan 0.000 0.443 202 V N -1.435 118.562 119.914 0.139 0.000 2.358 202 V HA -0.260 3.861 4.120 0.000 0.000 0.246 202 V C 2.338 178.490 176.094 0.095 0.000 1.047 202 V CA 1.967 64.287 62.300 0.032 0.000 1.035 202 V CB -1.032 30.810 31.823 0.031 0.000 0.658 202 V HN 0.727 nan 8.190 nan 0.000 0.452 203 Y N 1.562 122.009 120.300 0.244 0.000 2.165 203 Y HA -0.251 4.299 4.550 0.000 0.000 0.286 203 Y C 2.376 178.370 175.900 0.156 0.000 1.155 203 Y CA 1.765 60.068 58.100 0.339 0.000 1.164 203 Y CB -0.435 38.268 38.460 0.405 0.000 0.978 203 Y HN 0.154 nan 8.280 nan 0.000 0.513 204 A N -0.973 121.959 122.820 0.188 0.000 1.933 204 A HA -0.191 4.129 4.320 0.000 0.000 0.218 204 A C 2.473 180.021 177.584 -0.060 0.000 1.175 204 A CA 1.871 53.935 52.037 0.045 0.000 0.628 204 A CB -1.357 17.715 19.000 0.121 0.000 0.814 204 A HN 0.524 nan 8.150 nan 0.000 0.444 205 S N -0.658 115.031 115.700 -0.019 0.000 2.355 205 S HA -0.121 4.349 4.470 0.000 0.000 0.222 205 S C 1.938 176.483 174.600 -0.092 0.000 1.031 205 S CA 1.593 59.797 58.200 0.007 0.000 0.993 205 S CB -0.520 62.792 63.200 0.187 0.000 0.859 205 S HN 0.291 nan 8.310 nan 0.000 0.453 206 V N 2.719 122.467 119.914 -0.276 0.000 2.287 206 V HA -0.185 3.935 4.120 0.000 0.000 0.248 206 V C 2.700 178.564 176.094 -0.384 0.000 1.053 206 V CA 2.346 64.355 62.300 -0.485 0.000 1.027 206 V CB -0.877 30.284 31.823 -1.104 0.000 0.646 206 V HN 0.526 nan 8.190 nan 0.000 0.447 207 R N 0.365 120.624 120.500 -0.401 0.000 2.096 207 R HA -0.185 4.155 4.340 0.000 0.000 0.240 207 R C 2.329 178.523 176.300 -0.176 0.000 1.139 207 R CA 2.170 58.085 56.100 -0.308 0.000 0.952 207 R CB -0.885 29.182 30.300 -0.388 0.000 0.854 207 R HN 0.526 nan 8.270 nan 0.000 0.436 208 G N 0.803 109.519 108.800 -0.141 0.000 2.422 208 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 208 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 208 G C 1.498 176.359 174.900 -0.066 0.000 1.146 208 G CA 0.681 45.733 45.100 -0.080 0.000 0.769 208 G HN 0.266 nan 8.290 nan 0.000 0.547 209 L N -0.162 121.010 121.223 -0.084 0.000 2.093 209 L HA 0.051 4.391 4.340 0.000 0.000 0.208 209 L C 2.858 179.691 176.870 -0.061 0.000 1.085 209 L CA 0.396 55.194 54.840 -0.070 0.000 0.755 209 L CB -0.317 41.693 42.059 -0.081 0.000 0.904 209 L HN 0.186 nan 8.230 nan 0.000 0.435 210 L N -1.086 120.086 121.223 -0.084 0.000 2.027 210 L HA -0.220 4.120 4.340 0.000 0.000 0.206 210 L C 2.512 179.391 176.870 0.014 0.000 1.074 210 L CA 0.727 55.540 54.840 -0.046 0.000 0.745 210 L CB -0.444 41.571 42.059 -0.074 0.000 0.898 210 L HN 0.212 nan 8.230 nan 0.000 0.433 211 L N 0.271 121.490 121.223 -0.007 0.000 2.017 211 L HA -0.222 4.118 4.340 0.000 0.000 0.208 211 L C 2.580 179.501 176.870 0.086 0.000 1.073 211 L CA 1.719 56.582 54.840 0.038 0.000 0.745 211 L CB -0.943 41.113 42.059 -0.005 0.000 0.894 211 L HN 0.230 nan 8.230 nan 0.000 0.432 212 K N -0.675 119.746 120.400 0.034 0.000 2.057 212 K HA -0.171 4.149 4.320 0.000 0.000 0.207 212 K C 2.021 178.639 176.600 0.031 0.000 1.049 212 K CA 1.422 57.724 56.287 0.025 0.000 0.931 212 K CB -0.054 32.444 32.500 -0.002 0.000 0.714 212 K HN 0.263 nan 8.250 nan 0.000 0.440 213 A N 0.679 123.519 122.820 0.034 0.000 1.898 213 A HA -0.142 4.178 4.320 0.000 0.000 0.216 213 A C 1.993 179.605 177.584 0.046 0.000 1.181 213 A CA 1.258 53.312 52.037 0.028 0.000 0.620 213 A CB -0.794 18.216 19.000 0.017 0.000 0.819 213 A HN 0.528 nan 8.150 nan 0.000 0.442 214 F N 1.010 120.938 119.950 -0.035 0.000 2.102 214 F HA -0.065 4.462 4.527 0.000 0.000 0.298 214 F C 2.467 178.246 175.800 -0.034 0.000 1.105 214 F CA 1.309 59.287 58.000 -0.036 0.000 1.239 214 F CB -0.399 38.574 39.000 -0.044 0.000 0.991 214 F HN 0.242 nan 8.300 nan 0.000 0.474 215 A N 0.144 122.968 122.820 0.007 0.000 1.872 215 A HA -0.141 4.179 4.320 0.000 0.000 0.214 215 A C 2.038 179.554 177.584 -0.114 0.000 1.187 215 A CA 1.670 53.663 52.037 -0.072 0.000 0.614 215 A CB -0.787 18.246 19.000 0.055 0.000 0.826 215 A HN 0.560 nan 8.150 nan 0.000 0.442 216 E N -0.271 119.894 120.200 -0.059 0.000 2.435 216 E HA 0.015 4.366 4.350 0.000 0.000 0.195 216 E C -0.234 176.343 176.600 -0.038 0.000 1.029 216 E CA 0.258 56.634 56.400 -0.039 0.000 0.865 216 E CB -0.081 29.611 29.700 -0.014 0.000 0.833 216 E HN 0.377 nan 8.360 nan 0.000 0.510 217 T N 1.242 115.751 114.554 -0.075 0.000 2.761 217 T HA 0.036 4.386 4.350 0.000 0.000 0.296 217 T C -0.373 174.292 174.700 -0.060 0.000 0.934 217 T CA -0.217 61.855 62.100 -0.047 0.000 1.091 217 T CB 0.360 69.195 68.868 -0.055 0.000 0.896 217 T HN 0.118 nan 8.240 nan 0.000 0.515 218 H N 2.859 121.891 119.070 -0.063 0.000 3.160 218 H HA 0.280 4.836 4.556 0.000 0.000 0.257 218 H C 0.442 175.742 175.328 -0.046 0.000 1.140 218 H CA 0.051 56.067 56.048 -0.053 0.000 1.492 218 H CB 0.018 29.768 29.762 -0.021 0.000 1.529 218 H HN 0.479 nan 8.280 nan 0.000 0.490 219 S N 4.932 120.405 115.700 -0.379 0.000 2.481 219 S HA 0.105 4.575 4.470 0.000 0.000 0.276 219 S C 1.111 175.564 174.600 -0.245 0.000 1.247 219 S CA -0.614 57.430 58.200 -0.259 0.000 1.053 219 S CB 0.062 63.118 63.200 -0.240 0.000 0.925 219 S HN 0.801 nan 8.310 nan 0.000 0.491 220 L N 3.937 125.102 121.223 -0.098 0.000 2.616 220 L HA 0.489 4.830 4.340 0.000 0.000 0.229 220 L C 0.635 177.530 176.870 0.042 0.000 1.110 220 L CA 0.003 54.811 54.840 -0.054 0.000 0.884 220 L CB 0.044 42.096 42.059 -0.011 0.000 1.115 220 L HN 0.745 nan 8.230 nan 0.000 0.481 221 A N -0.863 121.980 122.820 0.038 0.000 2.581 221 A HA 0.262 4.582 4.320 0.000 0.000 0.294 221 A C -0.029 177.550 177.584 -0.008 0.000 1.035 221 A CA -0.613 51.468 52.037 0.073 0.000 0.684 221 A CB 0.524 19.617 19.000 0.155 0.000 1.282 221 A HN -0.054 nan 8.150 nan 0.000 0.417 222 L N 0.228 121.416 121.223 -0.057 0.000 2.083 222 L HA -0.209 4.131 4.340 0.000 0.000 0.209 222 L C 2.443 179.325 176.870 0.020 0.000 1.083 222 L CA 2.072 56.897 54.840 -0.024 0.000 0.752 222 L CB -0.160 41.869 42.059 -0.050 0.000 0.899 222 L HN 1.038 nan 8.230 nan 0.000 0.433 223 Q N -0.650 119.164 119.800 0.022 0.000 2.135 223 Q HA -0.296 4.044 4.340 0.000 0.000 0.204 223 Q C 2.062 178.112 176.000 0.083 0.000 0.981 223 Q CA 1.842 57.675 55.803 0.050 0.000 0.856 223 Q CB -0.233 28.532 28.738 0.044 0.000 0.902 223 Q HN 0.504 nan 8.270 nan 0.000 0.425 224 Q N -0.471 119.369 119.800 0.066 0.000 2.046 224 Q HA -0.140 4.200 4.340 0.000 0.000 0.200 224 Q C 1.677 177.746 176.000 0.114 0.000 0.975 224 Q CA 1.669 57.523 55.803 0.086 0.000 0.836 224 Q CB 0.062 28.828 28.738 0.047 0.000 0.896 224 Q HN 0.392 nan 8.270 nan 0.000 0.428 225 T N 1.365 115.956 114.554 0.061 0.000 2.746 225 T HA -0.193 4.157 4.350 0.000 0.000 0.267 225 T C 1.697 176.455 174.700 0.097 0.000 1.039 225 T CA 1.586 63.716 62.100 0.050 0.000 1.142 225 T CB -0.208 68.666 68.868 0.010 0.000 0.866 225 T HN 0.364 nan 8.240 nan 0.000 0.444 226 M N -0.123 119.541 119.600 0.107 0.000 2.132 226 M HA -0.117 4.363 4.480 0.000 0.000 0.263 226 M C 2.155 178.510 176.300 0.092 0.000 1.065 226 M CA 1.588 56.945 55.300 0.095 0.000 1.122 226 M CB -0.258 32.391 32.600 0.081 0.000 1.365 226 M HN 0.318 nan 8.290 nan 0.000 0.411 227 Y N 1.396 121.706 120.300 0.017 0.000 2.165 227 Y HA -0.249 4.301 4.550 0.000 0.000 0.286 227 Y C 2.136 178.043 175.900 0.011 0.000 1.155 227 Y CA 2.022 60.129 58.100 0.012 0.000 1.164 227 Y CB -0.193 38.274 38.460 0.012 0.000 0.978 227 Y HN 0.292 nan 8.280 nan 0.000 0.513 228 E N -0.073 120.155 120.200 0.047 0.000 2.150 228 E HA -0.194 4.156 4.350 0.000 0.000 0.193 228 E C 2.227 178.777 176.600 -0.083 0.000 0.985 228 E CA 1.455 57.834 56.400 -0.035 0.000 0.814 228 E CB -0.376 29.357 29.700 0.055 0.000 0.752 228 E HN 0.622 nan 8.360 nan 0.000 0.466 229 M N -0.136 119.442 119.600 -0.036 0.000 2.086 229 M HA -0.082 4.398 4.480 0.000 0.000 0.261 229 M C 2.352 178.598 176.300 -0.089 0.000 1.067 229 M CA 1.847 57.128 55.300 -0.033 0.000 1.116 229 M CB -0.487 32.125 32.600 0.020 0.000 1.348 229 M HN 0.128 nan 8.290 nan 0.000 0.407 230 G N -0.398 108.330 108.800 -0.119 0.000 2.408 230 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 230 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 230 G C 1.568 176.347 174.900 -0.202 0.000 1.150 230 G CA 0.680 45.695 45.100 -0.143 0.000 0.776 230 G HN 0.368 nan 8.290 nan 0.000 0.542 231 R N 0.476 120.781 120.500 -0.324 0.000 2.081 231 R HA 0.046 4.386 4.340 0.000 0.000 0.235 231 R C 2.843 179.043 176.300 -0.166 0.000 1.131 231 R CA 1.445 57.357 56.100 -0.313 0.000 0.960 231 R CB -0.367 29.669 30.300 -0.441 0.000 0.856 231 R HN 0.261 nan 8.270 nan 0.000 0.436 232 A N 0.144 122.884 122.820 -0.134 0.000 1.940 232 A HA -0.116 4.204 4.320 0.000 0.000 0.219 232 A C 2.219 179.750 177.584 -0.088 0.000 1.176 232 A CA 1.679 53.659 52.037 -0.094 0.000 0.631 232 A CB -0.480 18.475 19.000 -0.076 0.000 0.814 232 A HN 0.236 nan 8.150 nan 0.000 0.446 233 V N 0.484 120.341 119.914 -0.095 0.000 2.307 233 V HA -0.210 3.910 4.120 0.000 0.000 0.245 233 V C 2.426 178.505 176.094 -0.024 0.000 1.045 233 V CA 1.642 63.899 62.300 -0.072 0.000 1.024 233 V CB -0.640 31.086 31.823 -0.161 0.000 0.651 233 V HN 0.505 nan 8.190 nan 0.000 0.449 234 I N 0.288 120.829 120.570 -0.049 0.000 2.226 234 I HA -0.208 3.962 4.170 0.000 0.000 0.245 234 I C 2.494 178.600 176.117 -0.019 0.000 1.100 234 I CA 1.619 62.909 61.300 -0.017 0.000 1.374 234 I CB -1.287 36.695 38.000 -0.031 0.000 1.057 234 I HN 0.466 nan 8.210 nan 0.000 0.413 235 E N 0.137 120.307 120.200 -0.050 0.000 2.204 235 E HA -0.140 4.210 4.350 0.000 0.000 0.194 235 E C 1.969 178.518 176.600 -0.085 0.000 0.989 235 E CA 1.546 57.913 56.400 -0.055 0.000 0.824 235 E CB -0.011 29.654 29.700 -0.059 0.000 0.756 235 E HN 0.467 nan 8.360 nan 0.000 0.477 236 T N -0.756 113.722 114.554 -0.127 0.000 3.009 236 T HA -0.006 4.344 4.350 0.000 0.000 0.258 236 T C 0.046 174.480 174.700 -0.444 0.000 1.063 236 T CA 0.659 62.590 62.100 -0.282 0.000 1.139 236 T CB 0.014 68.668 68.868 -0.357 0.000 0.890 236 T HN 0.137 nan 8.240 nan 0.000 0.471 237 H N 0.586 119.632 119.070 -0.039 0.000 2.718 237 H HA 0.299 4.855 4.556 0.000 0.000 0.295 237 H C -2.050 173.294 175.328 0.027 0.000 1.051 237 H CA -1.973 54.071 56.048 -0.006 0.000 1.260 237 H CB 1.617 31.376 29.762 -0.004 0.000 1.403 237 H HN -0.033 nan 8.280 nan 0.000 0.488 238 P HA -0.199 nan 4.420 nan 0.000 0.219 238 P C 1.205 178.581 177.300 0.126 0.000 1.146 238 P CA 1.005 64.157 63.100 0.087 0.000 0.808 238 P CB 0.432 32.161 31.700 0.049 0.000 0.779 239 E N -0.515 119.789 120.200 0.172 0.000 2.511 239 E HA -0.021 4.329 4.350 0.000 0.000 0.196 239 E C 0.419 177.215 176.600 0.326 0.000 1.066 239 E CA 0.365 56.890 56.400 0.208 0.000 0.871 239 E CB -0.340 29.455 29.700 0.159 0.000 0.863 239 E HN 0.318 nan 8.360 nan 0.000 0.520 240 I N 1.823 122.554 120.570 0.269 0.000 2.339 240 I HA 0.115 4.285 4.170 0.000 0.000 0.290 240 I C 0.259 176.475 176.117 0.165 0.000 0.994 240 I CA -0.532 60.906 61.300 0.229 0.000 1.191 240 I CB 1.576 39.666 38.000 0.150 0.000 1.343 240 I HN -0.257 nan 8.210 nan 0.000 0.458 241 D N 4.038 124.538 120.400 0.166 0.000 2.277 241 D HA 0.021 4.662 4.640 0.000 0.000 0.209 241 D C 0.120 176.505 176.300 0.142 0.000 0.970 241 D CA 0.973 55.060 54.000 0.145 0.000 0.874 241 D CB 0.571 41.463 40.800 0.154 0.000 0.982 241 D HN 0.723 nan 8.370 nan 0.000 0.504 242 E N -0.745 119.560 120.200 0.174 0.000 2.388 242 E HA 0.407 4.757 4.350 0.000 0.000 0.280 242 E C -1.329 175.394 176.600 0.206 0.000 1.019 242 E CA -0.847 55.649 56.400 0.159 0.000 0.806 242 E CB 1.645 31.446 29.700 0.168 0.000 1.246 242 E HN -0.041 nan 8.360 nan 0.000 0.443 243 I N 0.950 121.595 120.570 0.124 0.000 2.534 243 I HA 0.432 4.602 4.170 0.000 0.000 0.288 243 I C -1.599 174.537 176.117 0.031 0.000 1.077 243 I CA -0.678 60.720 61.300 0.163 0.000 1.051 243 I CB 1.465 39.544 38.000 0.133 0.000 1.234 243 I HN 0.499 nan 8.210 nan 0.000 0.425 244 K N 8.140 128.534 120.400 -0.009 0.000 2.182 244 K HA 0.693 5.013 4.320 0.000 0.000 0.262 244 K C -1.206 175.383 176.600 -0.018 0.000 0.957 244 K CA -0.716 55.489 56.287 -0.136 0.000 0.842 244 K CB 2.298 34.543 32.500 -0.424 0.000 1.099 244 K HN 0.570 nan 8.250 nan 0.000 0.438 245 M N 0.791 120.376 119.600 -0.025 0.000 2.518 245 M HA 0.248 4.728 4.480 0.000 0.000 0.300 245 M C -0.810 175.487 176.300 -0.005 0.000 1.175 245 M CA -0.710 54.596 55.300 0.010 0.000 0.890 245 M CB 2.532 35.145 32.600 0.023 0.000 1.710 245 M HN 0.417 nan 8.290 nan 0.000 0.453 246 S N 3.345 119.047 115.700 0.003 0.000 2.745 246 S HA 0.675 5.145 4.470 0.000 0.000 0.283 246 S C -1.458 173.141 174.600 -0.002 0.000 1.170 246 S CA -0.637 57.564 58.200 0.002 0.000 1.119 246 S CB 0.365 63.570 63.200 0.007 0.000 1.035 246 S HN 0.640 nan 8.310 nan 0.000 0.483 247 L N 6.952 128.174 121.223 -0.002 0.000 2.319 247 L HA 0.562 4.903 4.340 0.000 0.000 0.281 247 L C -2.271 174.591 176.870 -0.013 0.000 1.005 247 L CA -2.111 52.718 54.840 -0.019 0.000 0.828 247 L CB 2.082 44.135 42.059 -0.010 0.000 1.227 247 L HN 0.427 nan 8.230 nan 0.000 0.415 248 P HA 0.086 nan 4.420 nan 0.000 0.282 248 P C -1.022 176.237 177.300 -0.068 0.000 1.249 248 P CA -0.525 62.565 63.100 -0.017 0.000 0.806 248 P CB 1.290 32.882 31.700 -0.179 0.000 0.984 249 N N 2.995 121.653 118.700 -0.070 0.000 2.558 249 N HA 0.067 4.807 4.740 0.000 0.000 0.233 249 N C -0.373 174.960 175.510 -0.295 0.000 1.038 249 N CA -0.138 52.837 53.050 -0.125 0.000 0.934 249 N CB 0.067 38.508 38.487 -0.076 0.000 1.175 249 N HN 0.182 nan 8.380 nan 0.000 0.512 250 K N 3.292 123.575 120.400 -0.196 0.000 2.228 250 K HA 0.062 4.382 4.320 0.000 0.000 0.284 250 K C -0.305 176.247 176.600 -0.081 0.000 1.088 250 K CA -0.289 55.882 56.287 -0.194 0.000 0.941 250 K CB 0.006 32.449 32.500 -0.095 0.000 1.158 250 K HN 0.538 nan 8.250 nan 0.000 0.438 251 H N 1.934 120.908 119.070 -0.160 0.000 3.107 251 H HA -0.036 4.520 4.556 0.000 0.000 0.301 251 H C -0.357 174.652 175.328 -0.532 0.000 0.981 251 H CA 0.069 55.853 56.048 -0.440 0.000 1.443 251 H CB 0.175 29.473 29.762 -0.774 0.000 1.479 251 H HN 0.380 nan 8.280 nan 0.000 0.564 252 H N 3.548 122.394 119.070 -0.372 0.000 2.725 252 H HA 0.156 4.713 4.556 0.000 0.000 0.283 252 H C -0.786 174.543 175.328 0.002 0.000 1.110 252 H CA -0.642 55.303 56.048 -0.171 0.000 1.289 252 H CB -0.203 29.439 29.762 -0.202 0.000 1.400 252 H HN 0.449 nan 8.280 nan 0.000 0.493 253 F N 2.314 122.436 119.950 0.286 0.000 2.467 253 F HA 0.070 4.597 4.527 0.000 0.000 0.362 253 F C 0.574 176.556 175.800 0.303 0.000 1.090 253 F CA -0.733 57.441 58.000 0.290 0.000 1.202 253 F CB 0.418 39.563 39.000 0.241 0.000 1.113 253 F HN 0.348 nan 8.300 nan 0.000 0.541 254 L N 5.405 126.834 121.223 0.344 0.000 2.456 254 L HA 0.232 4.572 4.340 0.000 0.000 0.277 254 L C -0.339 176.557 176.870 0.043 0.000 1.124 254 L CA 0.078 54.880 54.840 -0.064 0.000 0.880 254 L CB 0.002 42.021 42.059 -0.067 0.000 1.192 254 L HN 0.349 nan 8.230 nan 0.000 0.463 255 V N 4.287 124.204 119.914 0.005 0.000 2.655 255 V HA 0.025 4.145 4.120 0.000 0.000 0.300 255 V C 0.298 176.408 176.094 0.027 0.000 1.044 255 V CA -0.399 61.944 62.300 0.071 0.000 1.095 255 V CB 0.904 32.786 31.823 0.099 0.000 0.952 255 V HN 0.746 nan 8.190 nan 0.000 0.485 256 D N 4.088 124.501 120.400 0.021 0.000 2.336 256 D HA 0.211 4.851 4.640 0.000 0.000 0.249 256 D C 0.546 176.798 176.300 -0.079 0.000 1.213 256 D CA 0.088 54.065 54.000 -0.039 0.000 0.870 256 D CB 0.775 41.534 40.800 -0.069 0.000 1.076 256 D HN 0.462 nan 8.370 nan 0.000 0.483 257 L N 3.027 124.218 121.223 -0.052 0.000 2.640 257 L HA 0.097 4.437 4.340 0.000 0.000 0.230 257 L C 1.850 178.614 176.870 -0.176 0.000 1.123 257 L CA -0.144 54.692 54.840 -0.007 0.000 0.900 257 L CB 0.052 42.202 42.059 0.150 0.000 1.146 257 L HN 0.369 nan 8.230 nan 0.000 0.484 258 Q N 1.518 121.202 119.800 -0.194 0.000 2.135 258 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 258 Q C -0.652 175.191 176.000 -0.262 0.000 0.981 258 Q CA 1.941 57.644 55.803 -0.166 0.000 0.856 258 Q CB -0.952 27.716 28.738 -0.118 0.000 0.902 258 Q HN 0.240 nan 8.270 nan 0.000 0.425 259 P HA -0.107 nan 4.420 nan 0.000 0.225 259 P C -0.095 176.952 177.300 -0.423 0.000 1.148 259 P CA 1.109 63.896 63.100 -0.522 0.000 0.779 259 P CB -0.055 31.203 31.700 -0.738 0.000 0.780 260 F N -2.594 117.351 119.950 -0.008 0.000 2.664 260 F HA 0.412 4.939 4.527 0.000 0.000 0.303 260 F C 1.553 177.351 175.800 -0.004 0.000 1.092 260 F CA -0.074 57.922 58.000 -0.006 0.000 1.305 260 F CB -0.298 38.698 39.000 -0.007 0.000 1.054 260 F HN -0.102 nan 8.300 nan 0.000 0.565 261 G N 1.046 109.879 108.800 0.055 0.000 2.147 261 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 261 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 261 G C -0.185 174.744 174.900 0.049 0.000 1.005 261 G CA -0.220 44.904 45.100 0.041 0.000 0.713 261 G HN 0.439 nan 8.290 nan 0.000 0.515 262 Q N 0.043 119.877 119.800 0.058 0.000 2.399 262 Q HA 0.543 4.883 4.340 0.000 0.000 0.276 262 Q C -0.541 175.475 176.000 0.027 0.000 1.098 262 Q CA -0.771 55.066 55.803 0.056 0.000 0.827 262 Q CB 1.808 30.605 28.738 0.099 0.000 1.386 262 Q HN 0.426 nan 8.270 nan 0.000 0.443 263 D N 0.055 120.468 120.400 0.022 0.000 2.437 263 D HA 0.229 4.869 4.640 0.000 0.000 0.259 263 D C -0.598 175.708 176.300 0.009 0.000 1.118 263 D CA -0.593 53.412 54.000 0.009 0.000 1.017 263 D CB 0.806 41.612 40.800 0.010 0.000 1.120 263 D HN 0.352 nan 8.370 nan 0.000 0.541 264 N N 0.051 118.747 118.700 -0.006 0.000 2.710 264 N HA 0.224 4.964 4.740 0.000 0.000 0.244 264 N C -2.703 172.789 175.510 -0.031 0.000 1.321 264 N CA -1.454 51.579 53.050 -0.028 0.000 0.758 264 N CB 1.288 39.740 38.487 -0.059 0.000 1.284 264 N HN 0.167 nan 8.380 nan 0.000 0.530 265 P HA 0.210 nan 4.420 nan 0.000 0.226 265 P C -0.828 176.498 177.300 0.043 0.000 1.783 265 P CA -0.022 63.091 63.100 0.023 0.000 0.980 265 P CB -0.518 31.202 31.700 0.033 0.000 1.967 266 N N 0.988 119.697 118.700 0.015 0.000 2.740 266 N HA -0.152 4.588 4.740 0.000 0.000 0.248 266 N C 0.463 176.087 175.510 0.189 0.000 1.062 266 N CA 0.897 54.012 53.050 0.109 0.000 0.704 266 N CB -1.380 37.245 38.487 0.231 0.000 0.968 266 N HN 0.538 nan 8.380 nan 0.000 0.547 267 E N -0.901 119.285 120.200 -0.024 0.000 2.354 267 E HA 0.142 4.492 4.350 0.000 0.000 0.203 267 E C 0.032 176.679 176.600 0.078 0.000 0.841 267 E CA 0.268 56.740 56.400 0.120 0.000 1.046 267 E CB 0.762 30.506 29.700 0.073 0.000 1.040 267 E HN 0.065 nan 8.360 nan 0.000 0.504 268 V N 2.589 122.379 119.914 -0.208 0.000 2.350 268 V HA 0.325 4.445 4.120 0.000 0.000 0.276 268 V C -0.891 175.011 176.094 -0.319 0.000 1.028 268 V CA -0.284 61.957 62.300 -0.098 0.000 0.860 268 V CB 0.321 32.131 31.823 -0.023 0.000 0.990 268 V HN 0.046 nan 8.190 nan 0.000 0.453 269 F N 3.446 123.497 119.950 0.168 0.000 2.577 269 F HA 0.515 5.042 4.527 0.000 0.000 0.318 269 F C -0.401 175.545 175.800 0.243 0.000 1.065 269 F CA -1.058 57.069 58.000 0.211 0.000 0.929 269 F CB 1.732 40.862 39.000 0.218 0.000 1.237 269 F HN 0.497 nan 8.300 nan 0.000 0.468 270 Y N 1.648 122.140 120.300 0.319 0.000 2.331 270 Y HA 0.724 5.274 4.550 0.000 0.000 0.338 270 Y C -0.727 175.253 175.900 0.133 0.000 0.976 270 Y CA -1.119 57.108 58.100 0.213 0.000 1.137 270 Y CB 1.044 39.643 38.460 0.231 0.000 1.172 270 Y HN 0.726 nan 8.280 nan 0.000 0.478 271 A N 6.030 128.680 122.820 -0.284 0.000 2.478 271 A HA 0.673 4.993 4.320 0.000 0.000 0.327 271 A C -0.002 177.170 177.584 -0.688 0.000 1.431 271 A CA -0.204 51.427 52.037 -0.677 0.000 1.014 271 A CB -0.701 17.946 19.000 -0.588 0.000 1.143 271 A HN 0.975 nan 8.150 nan 0.000 0.532 272 A N 2.264 124.609 122.820 -0.793 0.000 2.407 272 A HA 0.422 4.742 4.320 0.000 0.000 0.248 272 A C 0.599 178.086 177.584 -0.161 0.000 1.082 272 A CA -0.247 51.502 52.037 -0.479 0.000 0.785 272 A CB 0.209 19.172 19.000 -0.063 0.000 1.020 272 A HN 0.750 nan 8.150 nan 0.000 0.489 273 D N 0.667 121.055 120.400 -0.019 0.000 2.146 273 D HA 0.065 4.705 4.640 0.000 0.000 0.209 273 D C 0.528 176.887 176.300 0.098 0.000 0.973 273 D CA 1.294 55.302 54.000 0.012 0.000 0.860 273 D CB 0.127 40.956 40.800 0.048 0.000 1.015 273 D HN 0.621 nan 8.370 nan 0.000 0.465 274 R N 0.235 120.826 120.500 0.153 0.000 2.740 274 R HA 0.438 4.778 4.340 0.000 0.000 0.273 274 R C -2.243 174.158 176.300 0.170 0.000 0.998 274 R CA -1.253 54.971 56.100 0.208 0.000 0.900 274 R CB 2.082 32.487 30.300 0.176 0.000 1.223 274 R HN 0.028 nan 8.270 nan 0.000 0.466 275 P HA 0.255 nan 4.420 nan 0.000 0.279 275 P C -1.466 175.900 177.300 0.109 0.000 1.282 275 P CA -0.252 62.875 63.100 0.045 0.000 0.788 275 P CB 0.491 32.188 31.700 -0.006 0.000 1.139 276 Y N -4.011 116.253 120.300 -0.059 0.000 2.544 276 Y HA 0.638 5.188 4.550 0.000 0.000 0.342 276 Y C 0.019 175.815 175.900 -0.173 0.000 1.062 276 Y CA -1.493 56.442 58.100 -0.275 0.000 1.023 276 Y CB 0.503 38.797 38.460 -0.277 0.000 1.308 276 Y HN 0.545 nan 8.280 nan 0.000 0.457 277 G N 1.633 110.369 108.800 -0.107 0.000 2.527 277 G HA2 0.425 4.385 3.960 0.000 0.000 0.248 277 G HA3 0.425 4.385 3.960 0.000 0.000 0.248 277 G C -1.667 173.261 174.900 0.047 0.000 1.231 277 G CA -0.449 44.644 45.100 -0.012 0.000 0.838 277 G HN 0.765 nan 8.290 nan 0.000 0.570 278 L N 2.232 123.464 121.223 0.015 0.000 2.457 278 L HA 0.556 4.897 4.340 0.000 0.000 0.266 278 L C -1.229 175.649 176.870 0.014 0.000 0.979 278 L CA -0.758 54.116 54.840 0.057 0.000 0.857 278 L CB 1.497 43.592 42.059 0.060 0.000 1.213 278 L HN 0.305 nan 8.230 nan 0.000 0.418 279 I N 4.274 124.851 120.570 0.011 0.000 2.339 279 I HA 0.482 4.652 4.170 0.000 0.000 0.290 279 I C -0.176 175.945 176.117 0.006 0.000 0.994 279 I CA -0.111 61.191 61.300 0.002 0.000 1.191 279 I CB 1.582 39.580 38.000 -0.004 0.000 1.343 279 I HN 0.564 nan 8.210 nan 0.000 0.458 280 E N 5.198 125.399 120.200 0.001 0.000 2.317 280 E HA 0.919 5.270 4.350 0.000 0.000 0.270 280 E C -1.211 175.382 176.600 -0.011 0.000 0.885 280 E CA -1.219 55.176 56.400 -0.008 0.000 0.760 280 E CB 2.709 32.400 29.700 -0.016 0.000 1.227 280 E HN 0.602 nan 8.360 nan 0.000 0.434 281 A N 1.305 124.112 122.820 -0.020 0.000 2.597 281 A HA 0.625 4.945 4.320 0.000 0.000 0.292 281 A C -1.177 176.378 177.584 -0.048 0.000 1.057 281 A CA -0.752 51.275 52.037 -0.018 0.000 0.674 281 A CB 1.964 20.981 19.000 0.029 0.000 1.278 281 A HN 0.398 nan 8.150 nan 0.000 0.416 282 T N 2.187 116.708 114.554 -0.055 0.000 2.779 282 T HA 0.571 4.921 4.350 0.000 0.000 0.280 282 T C -0.500 174.189 174.700 -0.018 0.000 0.987 282 T CA -0.244 61.805 62.100 -0.085 0.000 0.966 282 T CB 0.592 69.373 68.868 -0.145 0.000 0.933 282 T HN 0.422 nan 8.240 nan 0.000 0.442 283 I N 4.787 125.347 120.570 -0.017 0.000 2.362 283 I HA 0.373 4.544 4.170 0.000 0.000 0.289 283 I C 0.228 176.345 176.117 0.001 0.000 0.994 283 I CA -0.748 60.547 61.300 -0.009 0.000 1.158 283 I CB 1.201 39.151 38.000 -0.082 0.000 1.315 283 I HN 0.742 nan 8.210 nan 0.000 0.451 284 Q N 4.972 124.786 119.800 0.024 0.000 2.528 284 Q HA 0.639 4.979 4.340 0.000 0.000 0.289 284 Q C -0.563 175.465 176.000 0.046 0.000 1.091 284 Q CA -1.163 54.666 55.803 0.043 0.000 0.797 284 Q CB 2.276 31.047 28.738 0.057 0.000 1.466 284 Q HN 0.441 nan 8.270 nan 0.000 0.436 285 R N 1.093 121.628 120.500 0.059 0.000 2.401 285 R HA 0.039 4.380 4.340 0.000 0.000 0.299 285 R C -0.319 176.015 176.300 0.058 0.000 1.064 285 R CA -0.000 56.133 56.100 0.055 0.000 1.000 285 R CB 0.662 31.002 30.300 0.066 0.000 0.973 285 R HN 0.682 nan 8.270 nan 0.000 0.438 286 E N 2.487 122.718 120.200 0.052 0.000 2.465 286 E HA -0.026 4.324 4.350 0.000 0.000 0.260 286 E C 0.543 177.174 176.600 0.051 0.000 0.980 286 E CA 1.261 57.691 56.400 0.051 0.000 0.927 286 E CB 0.355 30.083 29.700 0.047 0.000 0.934 286 E HN 0.891 nan 8.360 nan 0.000 0.459 287 G N 3.067 111.898 108.800 0.052 0.000 2.217 287 G HA2 -0.326 3.635 3.960 0.000 0.000 0.246 287 G HA3 -0.326 3.635 3.960 0.000 0.000 0.246 287 G C 0.262 175.199 174.900 0.063 0.000 0.990 287 G CA 0.344 45.475 45.100 0.052 0.000 0.627 287 G HN 0.828 nan 8.290 nan 0.000 0.522 288 S N -0.042 115.702 115.700 0.073 0.000 2.600 288 S HA 0.561 5.031 4.470 0.000 0.000 0.265 288 S C 0.531 175.193 174.600 0.102 0.000 1.325 288 S CA 0.199 58.455 58.200 0.093 0.000 1.002 288 S CB 1.439 64.702 63.200 0.106 0.000 0.921 288 S HN 0.761 nan 8.310 nan 0.000 0.554 289 R N 0.337 120.913 120.500 0.127 0.000 2.585 289 R HA 0.256 4.596 4.340 0.000 0.000 0.275 289 R C 0.890 177.282 176.300 0.153 0.000 1.018 289 R CA 0.567 56.750 56.100 0.139 0.000 1.072 289 R CB 0.016 30.423 30.300 0.178 0.000 0.953 289 R HN 0.868 nan 8.270 nan 0.000 0.419 290 A N 2.758 125.651 122.820 0.121 0.000 2.252 290 A HA 0.138 4.458 4.320 0.000 0.000 0.213 290 A C 0.807 178.465 177.584 0.123 0.000 1.188 290 A CA 0.931 53.030 52.037 0.103 0.000 0.863 290 A CB 0.137 19.173 19.000 0.061 0.000 0.893 290 A HN 0.885 nan 8.150 nan 0.000 0.495 291 D N -0.868 119.626 120.400 0.156 0.000 2.945 291 D HA 0.393 5.033 4.640 0.000 0.000 0.366 291 D C -0.199 176.235 176.300 0.223 0.000 1.352 291 D CA -0.512 53.592 54.000 0.174 0.000 0.810 291 D CB -0.722 40.136 40.800 0.096 0.000 1.170 291 D HN 0.594 nan 8.370 nan 0.000 0.461 292 H N 0.568 119.795 119.070 0.261 0.000 3.034 292 H HA 0.213 4.769 4.556 0.000 0.000 0.324 292 H C -1.477 173.935 175.328 0.140 0.000 1.015 292 H CA -0.505 55.646 56.048 0.173 0.000 1.429 292 H CB 1.664 31.504 29.762 0.129 0.000 1.429 292 H HN 0.053 nan 8.280 nan 0.000 0.585 293 P HA -0.185 nan 4.420 nan 0.000 0.219 293 P C 1.594 178.966 177.300 0.119 0.000 1.146 293 P CA 1.071 64.199 63.100 0.047 0.000 0.808 293 P CB 0.086 31.747 31.700 -0.065 0.000 0.779 294 I N -1.978 118.725 120.570 0.221 0.000 2.423 294 I HA -0.196 3.974 4.170 0.000 0.000 0.254 294 I C 1.204 177.225 176.117 -0.161 0.000 1.151 294 I CA 1.343 62.602 61.300 -0.068 0.000 1.421 294 I CB -0.165 37.642 38.000 -0.321 0.000 1.079 294 I HN 0.006 nan 8.210 nan 0.000 0.431 295 W N -0.100 121.249 121.300 0.081 0.000 2.937 295 W HA -0.004 4.656 4.660 0.000 0.000 0.245 295 W C 2.509 179.040 176.519 0.020 0.000 1.306 295 W CA 0.092 57.457 57.345 0.033 0.000 1.470 295 W CB -0.114 29.371 29.460 0.041 0.000 1.132 295 W HN 0.011 nan 8.180 nan 0.000 0.675 296 S N -0.133 115.686 115.700 0.199 0.000 2.406 296 S HA 0.009 4.479 4.470 0.000 0.000 0.224 296 S C 1.148 175.787 174.600 0.065 0.000 1.030 296 S CA 0.992 59.262 58.200 0.117 0.000 0.958 296 S CB -1.076 62.171 63.200 0.080 0.000 0.811 296 S HN 0.520 nan 8.310 nan 0.000 0.489 297 N N 0.000 118.719 118.700 0.031 0.000 1.763 297 N HA 0.000 4.740 4.740 0.000 0.000 0.220 297 N CA 0.000 53.042 53.050 -0.014 0.000 0.885 297 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667