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 3i9v_1_2 DATA FIRST_RESID 3 DATA SEQUENCE FFDDKQDFLE ETFAKYPPEG RRAAIMPLLR RVQQEEGWIR PERIEEIARL DATA SEQUENCE VGTTPTEVMG VASFYSYYQF VPTGKYHLQV CATLSCKLAG AEELWDYLTE DATA SEQUENCE TLGIGPGEVT PDGLFSVQKV ECLGSCHTAP VIQVNDEPYV EcVTRARLEA DATA SEQUENCE LLAGLRAGKR LEEIELPGKc GHHVHEVE 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.614 175.800 -0.310 0.000 0.967 3 F CA 0.000 57.846 58.000 -0.257 0.000 1.383 3 F CB 0.000 38.753 39.000 -0.412 0.000 1.145 4 F N 2.932 123.008 119.950 0.210 0.000 2.789 4 F HA 0.096 4.622 4.527 -0.001 0.000 0.300 4 F C 2.014 177.847 175.800 0.054 0.000 1.132 4 F CA 0.951 59.032 58.000 0.136 0.000 1.404 4 F CB -0.407 38.736 39.000 0.238 0.000 1.114 4 F HN 0.073 nan 8.300 nan 0.000 0.584 5 D N 0.120 120.613 120.400 0.156 0.000 2.104 5 D HA -0.271 4.368 4.640 -0.001 0.000 0.194 5 D C 1.736 178.055 176.300 0.032 0.000 0.994 5 D CA 1.501 55.553 54.000 0.086 0.000 0.830 5 D CB -0.627 40.202 40.800 0.048 0.000 0.959 5 D HN 0.248 nan 8.370 nan 0.000 0.452 6 D N 2.142 122.511 120.400 -0.052 0.000 2.106 6 D HA -0.179 4.460 4.640 -0.001 0.000 0.191 6 D C 0.836 177.109 176.300 -0.045 0.000 0.997 6 D CA 1.458 55.398 54.000 -0.099 0.000 0.834 6 D CB -0.013 40.645 40.800 -0.237 0.000 0.956 6 D HN 0.287 nan 8.370 nan 0.000 0.448 7 K N 1.103 121.497 120.400 -0.009 0.000 2.602 7 K HA 0.175 4.494 4.320 -0.001 0.000 0.201 7 K C -0.055 176.680 176.600 0.226 0.000 1.070 7 K CA -0.316 56.020 56.287 0.081 0.000 1.026 7 K CB 0.517 33.033 32.500 0.027 0.000 1.534 7 K HN 0.166 nan 8.250 nan 0.000 0.560 8 Q N 1.075 120.977 119.800 0.169 0.000 2.320 8 Q HA -0.041 4.299 4.340 -0.001 0.000 0.201 8 Q C 0.096 176.187 176.000 0.151 0.000 0.910 8 Q CA 0.379 56.291 55.803 0.182 0.000 0.946 8 Q CB 0.361 29.175 28.738 0.126 0.000 1.062 8 Q HN 0.598 nan 8.270 nan 0.000 0.503 9 D N 0.276 120.766 120.400 0.150 0.000 2.194 9 D HA -0.166 4.473 4.640 -0.001 0.000 0.204 9 D C 1.484 177.876 176.300 0.153 0.000 0.964 9 D CA 0.395 54.467 54.000 0.121 0.000 0.846 9 D CB -0.519 40.340 40.800 0.098 0.000 0.962 9 D HN 0.234 nan 8.370 nan 0.000 0.490 10 F N 1.215 121.215 119.950 0.084 0.000 2.259 10 F HA 0.084 4.610 4.527 -0.001 0.000 0.298 10 F C 1.995 177.841 175.800 0.076 0.000 1.088 10 F CA 0.775 58.828 58.000 0.089 0.000 1.358 10 F CB 0.014 39.099 39.000 0.141 0.000 1.040 10 F HN -0.156 nan 8.300 nan 0.000 0.505 11 L N 0.098 121.421 121.223 0.166 0.000 2.005 11 L HA -0.167 4.173 4.340 -0.001 0.000 0.207 11 L C 2.408 179.369 176.870 0.151 0.000 1.072 11 L CA 1.587 56.504 54.840 0.128 0.000 0.744 11 L CB -0.876 41.333 42.059 0.250 0.000 0.895 11 L HN 0.133 nan 8.230 nan 0.000 0.433 12 E N 0.124 120.388 120.200 0.108 0.000 2.033 12 E HA -0.325 4.024 4.350 -0.001 0.000 0.199 12 E C 2.017 178.634 176.600 0.027 0.000 1.011 12 E CA 1.740 58.186 56.400 0.076 0.000 0.815 12 E CB -0.244 29.478 29.700 0.036 0.000 0.755 12 E HN 0.465 nan 8.360 nan 0.000 0.451 13 E N 0.454 120.622 120.200 -0.053 0.000 2.049 13 E HA -0.222 4.128 4.350 -0.001 0.000 0.198 13 E C 2.135 178.613 176.600 -0.203 0.000 1.007 13 E CA 2.222 58.548 56.400 -0.123 0.000 0.809 13 E CB -0.061 29.553 29.700 -0.143 0.000 0.749 13 E HN 0.356 nan 8.360 nan 0.000 0.450 14 T N -2.292 112.063 114.554 -0.332 0.000 3.043 14 T HA -0.012 4.337 4.350 -0.001 0.000 0.263 14 T C 1.600 176.145 174.700 -0.259 0.000 1.094 14 T CA 0.305 62.166 62.100 -0.398 0.000 1.127 14 T CB -0.368 68.108 68.868 -0.653 0.000 0.905 14 T HN 0.081 nan 8.240 nan 0.000 0.490 15 F N 2.031 121.914 119.950 -0.112 0.000 2.325 15 F HA 0.396 4.922 4.527 -0.001 0.000 0.299 15 F C 2.679 178.449 175.800 -0.051 0.000 1.090 15 F CA 0.302 58.302 58.000 -0.001 0.000 1.392 15 F CB -0.465 38.525 39.000 -0.017 0.000 1.053 15 F HN 0.269 nan 8.300 nan 0.000 0.521 16 A N -0.299 122.542 122.820 0.034 0.000 2.168 16 A HA -0.112 4.207 4.320 -0.001 0.000 0.215 16 A C 2.030 179.515 177.584 -0.165 0.000 1.152 16 A CA 0.913 52.925 52.037 -0.042 0.000 0.716 16 A CB -0.533 18.436 19.000 -0.051 0.000 0.794 16 A HN 0.328 nan 8.150 nan 0.000 0.465 17 K N -1.375 118.793 120.400 -0.387 0.000 2.418 17 K HA 0.083 4.403 4.320 -0.001 0.000 0.195 17 K C -0.768 175.409 176.600 -0.706 0.000 1.035 17 K CA 0.426 56.331 56.287 -0.635 0.000 1.003 17 K CB 0.045 31.962 32.500 -0.972 0.000 0.793 17 K HN 0.610 nan 8.250 nan 0.000 0.494 18 Y N 0.100 120.398 120.300 -0.003 0.000 2.570 18 Y HA 0.338 4.887 4.550 -0.001 0.000 0.345 18 Y C -2.408 173.512 175.900 0.035 0.000 1.014 18 Y CA -3.721 54.386 58.100 0.011 0.000 1.063 18 Y CB 0.149 38.612 38.460 0.006 0.000 1.272 18 Y HN -0.201 nan 8.280 nan 0.000 0.477 19 P HA 0.012 nan 4.420 nan 0.000 0.270 19 P C -1.830 175.537 177.300 0.112 0.000 1.227 19 P CA -0.857 62.308 63.100 0.109 0.000 0.788 19 P CB 0.263 32.013 31.700 0.084 0.000 0.926 20 P HA -0.221 nan 4.420 nan 0.000 0.215 20 P C 0.898 178.224 177.300 0.042 0.000 1.157 20 P CA 1.808 64.932 63.100 0.041 0.000 0.874 20 P CB -0.095 31.615 31.700 0.018 0.000 0.790 21 E N 0.396 120.620 120.200 0.041 0.000 2.403 21 E HA 0.098 4.448 4.350 -0.001 0.000 0.188 21 E C 0.655 177.279 176.600 0.041 0.000 1.056 21 E CA 0.129 56.548 56.400 0.033 0.000 0.892 21 E CB -0.614 29.099 29.700 0.021 0.000 1.049 21 E HN 0.157 nan 8.360 nan 0.000 0.465 22 G N 1.518 110.359 108.800 0.068 0.000 4.959 22 G HA2 0.189 4.148 3.960 -0.001 0.000 0.297 22 G HA3 0.189 4.148 3.960 -0.001 0.000 0.297 22 G C 0.709 175.654 174.900 0.075 0.000 1.351 22 G CA -0.587 44.548 45.100 0.059 0.000 1.016 22 G HN 0.033 nan 8.290 nan 0.000 0.592 23 R N 0.105 120.661 120.500 0.095 0.000 2.112 23 R HA 0.074 4.413 4.340 -0.001 0.000 0.216 23 R C 2.187 178.530 176.300 0.072 0.000 1.080 23 R CA -0.002 56.218 56.100 0.201 0.000 0.996 23 R CB 0.041 30.490 30.300 0.249 0.000 0.902 23 R HN 0.211 nan 8.270 nan 0.000 0.449 24 R N 1.320 121.822 120.500 0.003 0.000 2.170 24 R HA -0.088 4.251 4.340 -0.001 0.000 0.242 24 R C 2.189 178.388 176.300 -0.169 0.000 1.145 24 R CA 1.249 57.320 56.100 -0.049 0.000 0.984 24 R CB -0.596 29.681 30.300 -0.037 0.000 0.869 24 R HN 0.195 nan 8.270 nan 0.000 0.455 25 A N 1.866 124.509 122.820 -0.295 0.000 1.997 25 A HA -0.183 4.136 4.320 -0.001 0.000 0.221 25 A C 2.409 179.597 177.584 -0.659 0.000 1.172 25 A CA 1.857 53.530 52.037 -0.607 0.000 0.645 25 A CB -0.498 17.834 19.000 -1.114 0.000 0.813 25 A HN 0.429 nan 8.150 nan 0.000 0.454 26 A N -0.342 122.179 122.820 -0.498 0.000 2.119 26 A HA 0.070 4.389 4.320 -0.001 0.000 0.217 26 A C 1.943 179.376 177.584 -0.253 0.000 1.153 26 A CA 0.997 52.788 52.037 -0.410 0.000 0.692 26 A CB -0.581 17.966 19.000 -0.756 0.000 0.799 26 A HN 0.541 nan 8.150 nan 0.000 0.458 27 I N -0.473 119.990 120.570 -0.180 0.000 2.151 27 I HA -0.381 3.789 4.170 -0.001 0.000 0.243 27 I C 2.717 178.806 176.117 -0.047 0.000 1.080 27 I CA 1.744 62.993 61.300 -0.084 0.000 1.339 27 I CB -0.520 37.463 38.000 -0.029 0.000 1.039 27 I HN 0.379 nan 8.210 nan 0.000 0.409 28 M N 0.426 120.001 119.600 -0.041 0.000 2.065 28 M HA -0.135 4.344 4.480 -0.001 0.000 0.259 28 M C -0.176 176.167 176.300 0.072 0.000 1.071 28 M CA 2.080 57.395 55.300 0.025 0.000 1.109 28 M CB -2.140 30.438 32.600 -0.037 0.000 1.313 28 M HN 0.136 nan 8.290 nan 0.000 0.408 29 P HA -0.106 nan 4.420 nan 0.000 0.217 29 P C 1.799 179.230 177.300 0.220 0.000 1.150 29 P CA 1.381 64.569 63.100 0.146 0.000 0.832 29 P CB -0.238 31.531 31.700 0.116 0.000 0.787 30 L N -1.143 120.151 121.223 0.119 0.000 1.976 30 L HA -0.166 4.173 4.340 -0.001 0.000 0.209 30 L C 2.659 179.618 176.870 0.148 0.000 1.071 30 L CA 1.071 56.005 54.840 0.158 0.000 0.746 30 L CB -1.353 40.640 42.059 -0.109 0.000 0.890 30 L HN -0.075 nan 8.230 nan 0.000 0.432 31 L N 0.284 121.489 121.223 -0.029 0.000 2.021 31 L HA -0.281 4.058 4.340 -0.001 0.000 0.215 31 L C 2.779 179.491 176.870 -0.263 0.000 1.074 31 L CA 1.891 56.571 54.840 -0.266 0.000 0.760 31 L CB -1.141 40.593 42.059 -0.542 0.000 0.889 31 L HN 0.281 nan 8.230 nan 0.000 0.433 32 R N -0.842 119.646 120.500 -0.020 0.000 2.083 32 R HA -0.162 4.177 4.340 -0.001 0.000 0.237 32 R C 2.447 178.830 176.300 0.138 0.000 1.137 32 R CA 1.327 57.556 56.100 0.215 0.000 0.951 32 R CB -0.126 30.337 30.300 0.272 0.000 0.851 32 R HN 0.240 nan 8.270 nan 0.000 0.434 33 R N -0.007 120.552 120.500 0.099 0.000 2.088 33 R HA -0.145 4.195 4.340 -0.001 0.000 0.232 33 R C 2.282 178.553 176.300 -0.049 0.000 1.136 33 R CA 2.036 58.148 56.100 0.020 0.000 0.926 33 R CB -0.942 29.336 30.300 -0.037 0.000 0.837 33 R HN 0.161 nan 8.270 nan 0.000 0.429 34 V N 1.710 121.507 119.914 -0.195 0.000 2.257 34 V HA -0.371 3.748 4.120 -0.001 0.000 0.257 34 V C 2.651 178.560 176.094 -0.309 0.000 1.077 34 V CA 2.065 64.053 62.300 -0.521 0.000 1.063 34 V CB -0.706 30.724 31.823 -0.656 0.000 0.664 34 V HN 0.431 nan 8.190 nan 0.000 0.450 35 Q N -0.079 119.598 119.800 -0.205 0.000 2.002 35 Q HA -0.257 4.083 4.340 -0.001 0.000 0.204 35 Q C 2.482 178.453 176.000 -0.048 0.000 0.988 35 Q CA 2.392 58.111 55.803 -0.140 0.000 0.843 35 Q CB -0.384 28.313 28.738 -0.068 0.000 0.908 35 Q HN 0.943 nan 8.270 nan 0.000 0.420 36 Q N -0.727 119.100 119.800 0.044 0.000 2.500 36 Q HA -0.085 4.254 4.340 -0.001 0.000 0.213 36 Q C 1.108 177.123 176.000 0.025 0.000 0.974 36 Q CA 0.799 56.648 55.803 0.076 0.000 0.918 36 Q CB 0.210 29.017 28.738 0.116 0.000 0.980 36 Q HN 0.248 nan 8.270 nan 0.000 0.505 37 E N 1.490 121.687 120.200 -0.005 0.000 2.134 37 E HA 0.011 4.361 4.350 -0.001 0.000 0.194 37 E C 1.254 177.837 176.600 -0.029 0.000 0.937 37 E CA 0.693 57.094 56.400 0.003 0.000 0.874 37 E CB 0.344 30.097 29.700 0.088 0.000 0.853 37 E HN 0.516 nan 8.360 nan 0.000 0.471 38 E N -0.447 119.696 120.200 -0.094 0.000 2.472 38 E HA 0.137 4.487 4.350 -0.001 0.000 0.196 38 E C 0.971 177.489 176.600 -0.137 0.000 1.033 38 E CA 0.426 56.729 56.400 -0.160 0.000 0.886 38 E CB 0.852 30.356 29.700 -0.327 0.000 0.944 38 E HN 0.372 nan 8.360 nan 0.000 0.492 39 G N 1.450 110.200 108.800 -0.082 0.000 2.320 39 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.242 39 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.242 39 G C -0.054 174.896 174.900 0.084 0.000 1.033 39 G CA 0.506 45.616 45.100 0.016 0.000 0.620 39 G HN 0.267 nan 8.290 nan 0.000 0.517 40 W N -1.003 120.173 121.300 -0.207 0.000 2.989 40 W HA 0.692 5.352 4.660 -0.001 0.000 0.344 40 W C -1.441 174.932 176.519 -0.242 0.000 1.233 40 W CA -1.984 55.208 57.345 -0.256 0.000 1.187 40 W CB 0.175 29.513 29.460 -0.204 0.000 1.443 40 W HN 0.149 nan 8.180 nan 0.000 0.573 41 I N 3.073 123.567 120.570 -0.126 0.000 2.330 41 I HA 0.334 4.503 4.170 -0.001 0.000 0.289 41 I C 0.214 176.292 176.117 -0.064 0.000 1.001 41 I CA -0.850 60.303 61.300 -0.245 0.000 1.193 41 I CB 1.194 39.077 38.000 -0.195 0.000 1.345 41 I HN 0.229 nan 8.210 nan 0.000 0.461 42 R N 7.408 127.664 120.500 -0.406 0.000 2.500 42 R HA 0.333 4.672 4.340 -0.001 0.000 0.277 42 R C -1.608 174.677 176.300 -0.025 0.000 1.026 42 R CA -1.464 54.510 56.100 -0.210 0.000 1.058 42 R CB 0.453 30.479 30.300 -0.455 0.000 1.078 42 R HN 0.341 nan 8.270 nan 0.000 0.509 43 P HA -0.127 nan 4.420 nan 0.000 0.225 43 P C -0.032 177.279 177.300 0.017 0.000 1.148 43 P CA 1.122 64.258 63.100 0.060 0.000 0.779 43 P CB 0.383 32.128 31.700 0.075 0.000 0.780 44 E N -0.162 120.029 120.200 -0.014 0.000 2.152 44 E HA -0.096 4.253 4.350 -0.001 0.000 0.192 44 E C 2.180 178.760 176.600 -0.033 0.000 0.983 44 E CA 0.821 57.209 56.400 -0.020 0.000 0.818 44 E CB -0.551 29.129 29.700 -0.032 0.000 0.758 44 E HN 0.222 nan 8.360 nan 0.000 0.467 45 R N 0.383 120.827 120.500 -0.093 0.000 2.092 45 R HA -0.001 4.338 4.340 -0.001 0.000 0.231 45 R C 2.304 178.590 176.300 -0.024 0.000 1.119 45 R CA 0.941 56.968 56.100 -0.122 0.000 0.970 45 R CB -0.594 29.543 30.300 -0.272 0.000 0.864 45 R HN 0.299 nan 8.270 nan 0.000 0.440 46 I N 1.118 121.687 120.570 -0.002 0.000 2.439 46 I HA -0.188 3.981 4.170 -0.001 0.000 0.251 46 I C 1.990 178.130 176.117 0.038 0.000 1.139 46 I CA 1.236 62.555 61.300 0.032 0.000 1.438 46 I CB -0.249 37.780 38.000 0.049 0.000 1.085 46 I HN 0.200 nan 8.210 nan 0.000 0.427 47 E N 0.704 120.924 120.200 0.034 0.000 2.072 47 E HA -0.234 4.115 4.350 -0.001 0.000 0.190 47 E C 1.949 178.582 176.600 0.055 0.000 0.982 47 E CA 0.934 57.358 56.400 0.039 0.000 0.803 47 E CB -0.063 29.656 29.700 0.032 0.000 0.755 47 E HN 0.449 nan 8.360 nan 0.000 0.453 48 E N 1.359 121.601 120.200 0.070 0.000 2.007 48 E HA -0.240 4.110 4.350 -0.001 0.000 0.203 48 E C 2.117 178.791 176.600 0.122 0.000 1.020 48 E CA 1.450 57.919 56.400 0.115 0.000 0.845 48 E CB -0.188 29.613 29.700 0.168 0.000 0.779 48 E HN 0.151 nan 8.360 nan 0.000 0.466 49 I N 1.077 121.727 120.570 0.133 0.000 2.290 49 I HA -0.375 3.795 4.170 -0.001 0.000 0.253 49 I C 2.533 178.689 176.117 0.066 0.000 1.112 49 I CA 1.223 62.577 61.300 0.090 0.000 1.377 49 I CB -0.478 37.562 38.000 0.068 0.000 1.060 49 I HN 0.293 nan 8.210 nan 0.000 0.428 50 A N 0.663 123.519 122.820 0.061 0.000 1.873 50 A HA -0.184 4.135 4.320 -0.001 0.000 0.215 50 A C 2.410 180.027 177.584 0.055 0.000 1.186 50 A CA 1.444 53.512 52.037 0.050 0.000 0.616 50 A CB -0.503 18.522 19.000 0.041 0.000 0.823 50 A HN 0.303 nan 8.150 nan 0.000 0.442 51 R N -0.758 119.777 120.500 0.059 0.000 2.092 51 R HA 0.019 4.358 4.340 -0.001 0.000 0.231 51 R C 2.069 178.406 176.300 0.061 0.000 1.119 51 R CA 1.208 57.340 56.100 0.054 0.000 0.970 51 R CB -0.409 29.924 30.300 0.055 0.000 0.864 51 R HN 0.510 nan 8.270 nan 0.000 0.440 52 L N -0.446 120.830 121.223 0.089 0.000 2.017 52 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 52 L C 2.265 179.237 176.870 0.169 0.000 1.073 52 L CA 1.015 55.925 54.840 0.117 0.000 0.745 52 L CB -0.265 41.872 42.059 0.130 0.000 0.894 52 L HN 0.083 nan 8.230 nan 0.000 0.432 53 V N -0.591 119.429 119.914 0.177 0.000 3.129 53 V HA 0.088 4.207 4.120 -0.001 0.000 0.259 53 V C 1.292 177.457 176.094 0.118 0.000 1.116 53 V CA 1.185 63.619 62.300 0.223 0.000 1.127 53 V CB 0.091 31.989 31.823 0.124 0.000 0.742 53 V HN 0.750 nan 8.190 nan 0.000 0.474 54 G N -0.093 108.748 108.800 0.069 0.000 2.141 54 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.195 54 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.195 54 G C 0.240 175.158 174.900 0.029 0.000 1.012 54 G CA 0.493 45.614 45.100 0.035 0.000 0.696 54 G HN 0.697 nan 8.290 nan 0.000 0.508 55 T N -0.876 113.698 114.554 0.033 0.000 2.724 55 T HA 0.777 5.126 4.350 -0.001 0.000 0.274 55 T C 1.066 175.780 174.700 0.023 0.000 0.984 55 T CA 1.000 63.114 62.100 0.024 0.000 1.024 55 T CB 1.173 70.054 68.868 0.022 0.000 1.320 55 T HN 1.146 nan 8.240 nan 0.000 0.555 56 T N 0.513 115.078 114.554 0.019 0.000 2.868 56 T HA 0.377 4.726 4.350 -0.001 0.000 0.292 56 T C -1.875 172.838 174.700 0.022 0.000 1.028 56 T CA -1.097 61.014 62.100 0.018 0.000 1.059 56 T CB 0.609 69.485 68.868 0.013 0.000 0.991 56 T HN 0.313 nan 8.240 nan 0.000 0.531 57 P HA -0.010 nan 4.420 nan 0.000 0.217 57 P C 1.655 178.967 177.300 0.019 0.000 1.150 57 P CA 0.933 64.047 63.100 0.023 0.000 0.832 57 P CB -0.178 31.535 31.700 0.021 0.000 0.787 58 T N -0.084 114.479 114.554 0.014 0.000 2.622 58 T HA -0.159 4.191 4.350 -0.001 0.000 0.266 58 T C 1.644 176.352 174.700 0.013 0.000 1.047 58 T CA 1.293 63.399 62.100 0.010 0.000 1.159 58 T CB -0.752 68.120 68.868 0.008 0.000 0.863 58 T HN 0.135 nan 8.240 nan 0.000 0.422 59 E N 0.597 120.805 120.200 0.015 0.000 2.097 59 E HA -0.093 4.256 4.350 -0.001 0.000 0.196 59 E C 2.405 179.022 176.600 0.027 0.000 1.000 59 E CA 0.758 57.168 56.400 0.015 0.000 0.804 59 E CB -0.583 29.124 29.700 0.012 0.000 0.740 59 E HN 0.317 nan 8.360 nan 0.000 0.454 60 V N 1.264 121.198 119.914 0.033 0.000 2.379 60 V HA -0.254 3.865 4.120 -0.001 0.000 0.245 60 V C 2.467 178.600 176.094 0.064 0.000 1.044 60 V CA 1.709 64.040 62.300 0.051 0.000 1.036 60 V CB -0.509 31.341 31.823 0.046 0.000 0.664 60 V HN 0.245 nan 8.190 nan 0.000 0.453 61 M N 1.437 121.060 119.600 0.039 0.000 2.110 61 M HA -0.176 4.303 4.480 -0.001 0.000 0.257 61 M C 2.041 178.351 176.300 0.017 0.000 1.071 61 M CA 2.798 58.106 55.300 0.014 0.000 1.096 61 M CB -1.220 31.375 32.600 -0.009 0.000 1.300 61 M HN 0.268 nan 8.290 nan 0.000 0.411 62 G N -0.519 108.297 108.800 0.026 0.000 2.491 62 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.218 62 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.218 62 G C 1.412 176.372 174.900 0.100 0.000 1.180 62 G CA 1.548 46.674 45.100 0.043 0.000 0.774 62 G HN 0.466 nan 8.290 nan 0.000 0.562 63 V N 1.516 121.494 119.914 0.107 0.000 2.324 63 V HA -0.204 3.915 4.120 -0.001 0.000 0.250 63 V C 3.285 179.623 176.094 0.406 0.000 1.060 63 V CA 2.294 64.702 62.300 0.181 0.000 1.042 63 V CB -0.879 31.038 31.823 0.156 0.000 0.650 63 V HN 0.525 nan 8.190 nan 0.000 0.450 64 A N 0.353 123.400 122.820 0.378 0.000 1.970 64 A HA -0.089 4.230 4.320 -0.001 0.000 0.216 64 A C 2.281 180.266 177.584 0.669 0.000 1.170 64 A CA 1.420 53.827 52.037 0.617 0.000 0.645 64 A CB -0.467 18.821 19.000 0.480 0.000 0.816 64 A HN 0.669 nan 8.150 nan 0.000 0.447 65 S N -1.699 114.142 115.700 0.235 0.000 2.660 65 S HA 0.078 4.547 4.470 -0.001 0.000 0.223 65 S C 1.171 175.870 174.600 0.165 0.000 0.963 65 S CA 0.514 58.744 58.200 0.050 0.000 0.932 65 S CB -0.542 62.560 63.200 -0.163 0.000 0.775 65 S HN 0.495 nan 8.310 nan 0.000 0.531 66 F N 1.274 121.242 119.950 0.031 0.000 2.530 66 F HA 0.394 4.920 4.527 -0.001 0.000 0.292 66 F C 0.170 175.784 175.800 -0.311 0.000 1.109 66 F CA -0.605 57.257 58.000 -0.231 0.000 1.450 66 F CB 0.278 38.996 39.000 -0.470 0.000 1.114 66 F HN 0.081 nan 8.300 nan 0.000 0.560 67 Y N -0.440 120.038 120.300 0.296 0.000 2.432 67 Y HA 0.297 4.847 4.550 -0.001 0.000 0.322 67 Y C 1.638 177.579 175.900 0.069 0.000 1.246 67 Y CA -0.359 57.814 58.100 0.122 0.000 1.268 67 Y CB 1.069 39.530 38.460 0.001 0.000 1.276 67 Y HN -0.300 nan 8.280 nan 0.000 0.499 68 S N -0.309 115.499 115.700 0.180 0.000 2.486 68 S HA -0.108 4.361 4.470 -0.001 0.000 0.220 68 S C 1.393 176.088 174.600 0.159 0.000 1.011 68 S CA 0.176 58.460 58.200 0.139 0.000 0.921 68 S CB -0.216 63.046 63.200 0.103 0.000 0.785 68 S HN 0.753 nan 8.310 nan 0.000 0.517 69 Y N 1.432 121.713 120.300 -0.032 0.000 2.365 69 Y HA 0.166 4.715 4.550 -0.001 0.000 0.293 69 Y C -0.332 175.578 175.900 0.016 0.000 1.119 69 Y CA 0.206 58.281 58.100 -0.041 0.000 1.203 69 Y CB -0.078 38.303 38.460 -0.132 0.000 1.026 69 Y HN 0.076 nan 8.280 nan 0.000 0.549 70 Y N 3.151 123.407 120.300 -0.074 0.000 2.537 70 Y HA 0.197 4.746 4.550 -0.001 0.000 0.339 70 Y C 0.081 175.602 175.900 -0.630 0.000 1.066 70 Y CA -1.162 56.696 58.100 -0.403 0.000 1.357 70 Y CB -0.204 38.105 38.460 -0.251 0.000 1.175 70 Y HN 0.089 nan 8.280 nan 0.000 0.525 71 Q N 2.976 122.490 119.800 -0.476 0.000 2.235 71 Q HA 0.265 4.604 4.340 -0.001 0.000 0.250 71 Q C -0.334 175.381 176.000 -0.474 0.000 0.909 71 Q CA -0.183 55.402 55.803 -0.363 0.000 0.910 71 Q CB 0.874 29.456 28.738 -0.261 0.000 1.223 71 Q HN 0.741 nan 8.270 nan 0.000 0.432 72 F N 0.060 120.079 119.950 0.114 0.000 2.688 72 F HA 0.156 4.682 4.527 -0.001 0.000 0.310 72 F C 0.489 176.314 175.800 0.042 0.000 1.098 72 F CA -0.404 57.715 58.000 0.199 0.000 1.228 72 F CB 1.001 40.085 39.000 0.140 0.000 1.042 72 F HN 0.244 nan 8.300 nan 0.000 0.557 73 V N -3.532 116.300 119.914 -0.137 0.000 3.040 73 V HA 0.686 4.806 4.120 -0.001 0.000 0.312 73 V C -2.790 172.730 176.094 -0.957 0.000 1.115 73 V CA -3.246 58.644 62.300 -0.684 0.000 0.998 73 V CB 1.667 33.258 31.823 -0.387 0.000 1.042 73 V HN -0.274 nan 8.190 nan 0.000 0.433 74 P HA 0.188 nan 4.420 nan 0.000 0.267 74 P C -0.364 176.693 177.300 -0.404 0.000 1.195 74 P CA 0.693 63.195 63.100 -0.997 0.000 0.773 74 P CB 0.278 31.617 31.700 -0.602 0.000 0.837 75 T N 1.253 115.696 114.554 -0.185 0.000 2.921 75 T HA 0.562 4.911 4.350 -0.001 0.000 0.297 75 T C 0.196 174.864 174.700 -0.053 0.000 1.013 75 T CA -0.514 61.497 62.100 -0.148 0.000 0.990 75 T CB 0.461 69.173 68.868 -0.260 0.000 1.023 75 T HN 0.451 nan 8.240 nan 0.000 0.447 76 G N 2.287 111.081 108.800 -0.011 0.000 2.794 76 G HA2 0.101 4.060 3.960 -0.001 0.000 0.249 76 G HA3 0.101 4.060 3.960 -0.001 0.000 0.249 76 G C 0.943 175.801 174.900 -0.070 0.000 1.236 76 G CA 0.166 45.252 45.100 -0.023 0.000 0.880 76 G HN 0.911 nan 8.290 nan 0.000 0.586 77 K N -1.012 119.258 120.400 -0.217 0.000 2.063 77 K HA -0.105 4.214 4.320 -0.001 0.000 0.208 77 K C -0.086 176.236 176.600 -0.464 0.000 1.048 77 K CA 1.099 57.130 56.287 -0.425 0.000 0.928 77 K CB -0.182 31.903 32.500 -0.692 0.000 0.713 77 K HN 0.432 nan 8.250 nan 0.000 0.442 78 Y N 0.578 120.883 120.300 0.009 0.000 2.712 78 Y HA 0.190 4.739 4.550 -0.001 0.000 0.328 78 Y C -0.951 175.107 175.900 0.264 0.000 0.995 78 Y CA -1.339 56.841 58.100 0.133 0.000 1.283 78 Y CB 0.599 39.151 38.460 0.152 0.000 1.092 78 Y HN 0.068 nan 8.280 nan 0.000 0.519 79 H N 3.955 123.168 119.070 0.240 0.000 3.004 79 H HA 0.319 4.874 4.556 -0.001 0.000 0.267 79 H C -0.731 174.722 175.328 0.209 0.000 1.165 79 H CA -0.421 55.743 56.048 0.193 0.000 1.450 79 H CB 0.045 29.879 29.762 0.120 0.000 1.488 79 H HN 0.608 nan 8.280 nan 0.000 0.478 80 L N 5.953 127.151 121.223 -0.041 0.000 2.407 80 L HA 0.161 4.501 4.340 -0.001 0.000 0.282 80 L C 0.146 176.911 176.870 -0.175 0.000 1.110 80 L CA -0.100 54.701 54.840 -0.066 0.000 0.863 80 L CB 0.288 42.324 42.059 -0.038 0.000 1.207 80 L HN 0.578 nan 8.230 nan 0.000 0.454 81 Q N 3.510 123.247 119.800 -0.104 0.000 2.331 81 Q HA 0.433 4.772 4.340 -0.001 0.000 0.257 81 Q C -0.804 175.247 176.000 0.084 0.000 0.957 81 Q CA -0.575 55.216 55.803 -0.019 0.000 0.923 81 Q CB 2.540 31.291 28.738 0.023 0.000 1.212 81 Q HN 0.385 nan 8.270 nan 0.000 0.443 82 V N 2.465 122.473 119.914 0.156 0.000 2.394 82 V HA 0.113 4.232 4.120 -0.001 0.000 0.282 82 V C -0.050 176.078 176.094 0.057 0.000 1.031 82 V CA -0.873 61.525 62.300 0.163 0.000 0.881 82 V CB 1.584 33.647 31.823 0.399 0.000 0.982 82 V HN 0.940 nan 8.190 nan 0.000 0.451 83 C N 5.280 124.589 119.300 0.015 0.000 2.627 83 C HA 0.546 5.005 4.460 -0.001 0.000 0.404 83 C C 1.419 176.381 174.990 -0.046 0.000 1.340 83 C CA 0.270 59.267 59.018 -0.035 0.000 1.758 83 C CB -0.309 27.388 27.740 -0.072 0.000 2.501 83 C HN 1.037 nan 8.230 nan 0.000 0.588 84 A N 4.359 127.131 122.820 -0.080 0.000 2.229 84 A HA 0.247 4.566 4.320 -0.001 0.000 0.211 84 A C 1.027 178.564 177.584 -0.079 0.000 1.193 84 A CA 0.191 52.166 52.037 -0.104 0.000 0.879 84 A CB -0.468 18.418 19.000 -0.189 0.000 0.911 84 A HN 0.810 nan 8.150 nan 0.000 0.492 85 T N 1.446 115.960 114.554 -0.067 0.000 2.934 85 T HA 0.176 4.525 4.350 -0.001 0.000 0.306 85 T C 1.387 176.062 174.700 -0.042 0.000 1.042 85 T CA 0.461 62.529 62.100 -0.053 0.000 1.145 85 T CB 0.674 69.514 68.868 -0.046 0.000 0.982 85 T HN 0.421 nan 8.240 nan 0.000 0.544 86 L N 3.511 124.713 121.223 -0.035 0.000 2.318 86 L HA -0.353 3.986 4.340 -0.001 0.000 0.240 86 L C 2.509 179.366 176.870 -0.022 0.000 1.135 86 L CA 2.835 57.660 54.840 -0.026 0.000 0.850 86 L CB -1.449 40.598 42.059 -0.021 0.000 0.970 86 L HN 0.745 nan 8.230 nan 0.000 0.442 87 S N -2.172 113.515 115.700 -0.021 0.000 2.374 87 S HA -0.242 4.227 4.470 -0.001 0.000 0.227 87 S C 1.932 176.519 174.600 -0.021 0.000 1.037 87 S CA 1.535 59.725 58.200 -0.016 0.000 1.024 87 S CB -0.646 62.545 63.200 -0.014 0.000 0.861 87 S HN 0.720 nan 8.310 nan 0.000 0.456 88 C N 0.960 120.241 119.300 -0.032 0.000 2.450 88 C HA 0.064 4.523 4.460 -0.001 0.000 0.279 88 C C 2.573 177.551 174.990 -0.020 0.000 1.335 88 C CA 0.779 59.777 59.018 -0.034 0.000 1.749 88 C CB -0.995 26.717 27.740 -0.047 0.000 1.963 88 C HN 0.698 nan 8.230 nan 0.000 0.501 89 K N 0.814 121.202 120.400 -0.020 0.000 2.044 89 K HA -0.187 4.132 4.320 -0.001 0.000 0.210 89 K C 1.414 178.011 176.600 -0.006 0.000 1.049 89 K CA 1.712 57.991 56.287 -0.013 0.000 0.927 89 K CB -0.289 32.199 32.500 -0.020 0.000 0.713 89 K HN 0.326 nan 8.250 nan 0.000 0.443 90 L N 0.355 121.574 121.223 -0.008 0.000 2.622 90 L HA 0.014 4.353 4.340 -0.001 0.000 0.233 90 L C 1.895 178.765 176.870 -0.001 0.000 1.156 90 L CA 0.965 55.803 54.840 -0.004 0.000 0.866 90 L CB 0.110 42.167 42.059 -0.003 0.000 0.980 90 L HN 0.312 nan 8.230 nan 0.000 0.448 91 A N -1.477 121.342 122.820 -0.002 0.000 2.167 91 A HA 0.581 4.900 4.320 -0.001 0.000 0.208 91 A C 1.651 179.237 177.584 0.003 0.000 1.198 91 A CA 0.638 52.675 52.037 0.000 0.000 0.863 91 A CB 0.282 19.277 19.000 -0.007 0.000 0.904 91 A HN 0.352 nan 8.150 nan 0.000 0.484 92 G N -1.938 106.866 108.800 0.007 0.000 2.321 92 G HA2 0.165 4.124 3.960 -0.001 0.000 0.174 92 G HA3 0.165 4.124 3.960 -0.001 0.000 0.174 92 G C 1.143 176.064 174.900 0.034 0.000 1.008 92 G CA 0.783 45.893 45.100 0.016 0.000 0.739 92 G HN 1.115 nan 8.290 nan 0.000 0.502 93 A N 0.911 123.749 122.820 0.029 0.000 1.881 93 A HA -0.136 4.183 4.320 -0.001 0.000 0.219 93 A C 2.160 179.803 177.584 0.097 0.000 1.215 93 A CA 2.467 54.535 52.037 0.052 0.000 0.648 93 A CB -0.429 18.581 19.000 0.017 0.000 0.832 93 A HN 0.420 nan 8.150 nan 0.000 0.455 94 E N -0.111 120.129 120.200 0.067 0.000 2.070 94 E HA -0.219 4.130 4.350 -0.001 0.000 0.197 94 E C 1.930 178.621 176.600 0.151 0.000 1.004 94 E CA 1.564 58.022 56.400 0.096 0.000 0.805 94 E CB -0.619 29.107 29.700 0.043 0.000 0.744 94 E HN 0.809 nan 8.360 nan 0.000 0.451 95 E N 0.578 120.838 120.200 0.101 0.000 2.049 95 E HA -0.219 4.131 4.350 -0.001 0.000 0.198 95 E C 2.244 178.926 176.600 0.138 0.000 1.007 95 E CA 1.305 57.763 56.400 0.097 0.000 0.809 95 E CB -0.336 29.393 29.700 0.049 0.000 0.749 95 E HN 0.123 nan 8.360 nan 0.000 0.450 96 L N 0.861 122.166 121.223 0.137 0.000 2.079 96 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 96 L C 2.038 179.009 176.870 0.168 0.000 1.081 96 L CA 1.820 56.754 54.840 0.156 0.000 0.752 96 L CB -0.737 41.394 42.059 0.119 0.000 0.896 96 L HN 0.333 nan 8.230 nan 0.000 0.433 97 W N 0.892 122.206 121.300 0.023 0.000 2.381 97 W HA -0.199 4.461 4.660 -0.001 0.000 0.301 97 W C 1.870 178.394 176.519 0.007 0.000 1.205 97 W CA 1.831 59.176 57.345 -0.000 0.000 1.285 97 W CB -0.143 29.313 29.460 -0.007 0.000 1.133 97 W HN 0.336 nan 8.180 nan 0.000 0.521 98 D N -0.456 120.061 120.400 0.195 0.000 2.117 98 D HA -0.226 4.413 4.640 -0.001 0.000 0.197 98 D C 1.758 178.074 176.300 0.028 0.000 0.987 98 D CA 1.585 55.649 54.000 0.107 0.000 0.829 98 D CB -0.870 40.014 40.800 0.140 0.000 0.961 98 D HN 0.200 nan 8.370 nan 0.000 0.460 99 Y N 1.725 121.983 120.300 -0.071 0.000 2.109 99 Y HA -0.178 4.371 4.550 -0.002 0.000 0.285 99 Y C 2.292 178.092 175.900 -0.167 0.000 1.131 99 Y CA 0.934 58.977 58.100 -0.095 0.000 1.121 99 Y CB -0.851 37.568 38.460 -0.068 0.000 0.987 99 Y HN -0.113 nan 8.280 nan 0.000 0.495 100 L N -0.039 120.931 121.223 -0.422 0.000 1.997 100 L HA -0.278 4.061 4.340 -0.001 0.000 0.216 100 L C 2.291 178.816 176.870 -0.575 0.000 1.074 100 L CA 2.902 57.394 54.840 -0.581 0.000 0.763 100 L CB -1.324 40.452 42.059 -0.471 0.000 0.890 100 L HN 0.347 nan 8.230 nan 0.000 0.434 101 T N -1.116 113.070 114.554 -0.614 0.000 2.821 101 T HA -0.200 4.149 4.350 -0.001 0.000 0.267 101 T C 1.783 176.292 174.700 -0.317 0.000 1.046 101 T CA 1.521 63.297 62.100 -0.540 0.000 1.139 101 T CB -0.169 68.305 68.868 -0.658 0.000 0.871 101 T HN 0.494 nan 8.240 nan 0.000 0.454 102 E N -0.003 120.039 120.200 -0.262 0.000 2.216 102 E HA -0.089 4.260 4.350 -0.001 0.000 0.192 102 E C 2.029 178.522 176.600 -0.178 0.000 0.988 102 E CA 0.868 57.175 56.400 -0.155 0.000 0.834 102 E CB 0.115 29.773 29.700 -0.071 0.000 0.772 102 E HN 0.323 nan 8.360 nan 0.000 0.479 103 T N 0.929 115.298 114.554 -0.309 0.000 2.732 103 T HA -0.023 4.326 4.350 -0.001 0.000 0.261 103 T C 1.772 176.333 174.700 -0.232 0.000 1.040 103 T CA 0.801 62.712 62.100 -0.315 0.000 1.145 103 T CB -0.013 68.507 68.868 -0.580 0.000 0.866 103 T HN 0.140 nan 8.240 nan 0.000 0.427 104 L N 0.208 121.268 121.223 -0.271 0.000 2.240 104 L HA 0.217 4.556 4.340 -0.001 0.000 0.211 104 L C 1.906 178.706 176.870 -0.118 0.000 1.106 104 L CA 0.599 55.326 54.840 -0.188 0.000 0.793 104 L CB -0.626 41.286 42.059 -0.245 0.000 0.927 104 L HN 0.505 nan 8.230 nan 0.000 0.446 105 G N 1.404 110.123 108.800 -0.135 0.000 2.198 105 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.257 105 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.257 105 G C -0.008 174.852 174.900 -0.067 0.000 1.042 105 G CA 0.215 45.263 45.100 -0.087 0.000 0.791 105 G HN 0.353 nan 8.290 nan 0.000 0.502 106 I N -0.256 120.258 120.570 -0.093 0.000 2.603 106 I HA 0.731 4.901 4.170 -0.001 0.000 0.300 106 I C 1.002 177.089 176.117 -0.050 0.000 1.017 106 I CA -0.771 60.496 61.300 -0.055 0.000 1.098 106 I CB 1.945 39.920 38.000 -0.040 0.000 1.279 106 I HN 0.134 nan 8.210 nan 0.000 0.437 107 G N 3.253 112.061 108.800 0.013 0.000 2.557 107 G HA2 0.478 4.437 3.960 -0.001 0.000 0.302 107 G HA3 0.478 4.437 3.960 -0.001 0.000 0.302 107 G C -1.821 173.151 174.900 0.119 0.000 1.311 107 G CA -1.115 44.032 45.100 0.078 0.000 1.030 107 G HN 0.415 nan 8.290 nan 0.000 0.509 108 P HA -0.091 nan 4.420 nan 0.000 0.214 108 P C 1.799 179.175 177.300 0.128 0.000 1.163 108 P CA 1.883 65.106 63.100 0.205 0.000 0.883 108 P CB -0.094 31.721 31.700 0.191 0.000 0.788 109 G N -0.557 108.289 108.800 0.076 0.000 2.679 109 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.212 109 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.212 109 G C 0.600 175.498 174.900 -0.003 0.000 1.137 109 G CA 0.139 45.254 45.100 0.025 0.000 0.787 109 G HN 0.358 nan 8.290 nan 0.000 0.534 110 E N -1.340 118.870 120.200 0.017 0.000 2.302 110 E HA 0.609 4.959 4.350 -0.001 0.000 0.255 110 E C -1.142 175.464 176.600 0.010 0.000 1.099 110 E CA -0.833 55.566 56.400 -0.000 0.000 0.929 110 E CB 2.469 32.172 29.700 0.005 0.000 1.203 110 E HN -0.051 nan 8.360 nan 0.000 0.459 111 V N 0.183 120.098 119.914 0.003 0.000 2.888 111 V HA 0.237 4.357 4.120 -0.001 0.000 0.309 111 V C -0.325 175.786 176.094 0.028 0.000 1.114 111 V CA -0.523 61.792 62.300 0.024 0.000 0.940 111 V CB 2.080 33.899 31.823 -0.008 0.000 1.021 111 V HN 0.768 nan 8.190 nan 0.000 0.426 112 T N 7.446 122.041 114.554 0.068 0.000 2.908 112 T HA 0.168 4.518 4.350 -0.001 0.000 0.325 112 T C -1.270 173.448 174.700 0.030 0.000 1.092 112 T CA 0.084 62.225 62.100 0.068 0.000 1.125 112 T CB 1.016 69.980 68.868 0.161 0.000 1.016 112 T HN 0.788 nan 8.240 nan 0.000 0.550 113 P HA -0.100 nan 4.420 nan 0.000 0.216 113 P C 0.810 178.109 177.300 -0.003 0.000 1.150 113 P CA 1.290 64.393 63.100 0.005 0.000 0.837 113 P CB 0.016 31.720 31.700 0.007 0.000 0.786 114 D N -1.020 119.381 120.400 0.002 0.000 2.363 114 D HA 0.030 4.670 4.640 -0.001 0.000 0.226 114 D C 1.289 177.556 176.300 -0.055 0.000 1.020 114 D CA 0.844 54.831 54.000 -0.021 0.000 0.892 114 D CB -0.770 40.023 40.800 -0.013 0.000 0.900 114 D HN 0.251 nan 8.370 nan 0.000 0.531 115 G N 1.763 110.535 108.800 -0.047 0.000 2.246 115 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.273 115 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.273 115 G C 0.554 175.375 174.900 -0.131 0.000 1.055 115 G CA 0.616 45.675 45.100 -0.068 0.000 0.851 115 G HN 0.569 nan 8.290 nan 0.000 0.500 116 L N -4.801 116.307 121.223 -0.191 0.000 3.520 116 L HA 0.756 5.095 4.340 -0.001 0.000 0.323 116 L C -0.479 176.142 176.870 -0.414 0.000 1.246 116 L CA -0.681 53.933 54.840 -0.377 0.000 1.085 116 L CB 0.403 42.143 42.059 -0.532 0.000 1.477 116 L HN -0.010 nan 8.230 nan 0.000 0.624 117 F N 0.988 120.969 119.950 0.052 0.000 2.828 117 F HA 0.605 5.131 4.527 -0.001 0.000 0.355 117 F C -0.037 175.801 175.800 0.062 0.000 1.200 117 F CA -0.807 57.235 58.000 0.070 0.000 1.062 117 F CB 1.888 40.906 39.000 0.031 0.000 1.351 117 F HN -0.102 nan 8.300 nan 0.000 0.504 118 S N 2.086 117.997 115.700 0.352 0.000 2.593 118 S HA 0.881 5.350 4.470 -0.001 0.000 0.297 118 S C -0.552 174.222 174.600 0.289 0.000 1.112 118 S CA -0.760 57.644 58.200 0.340 0.000 1.043 118 S CB 2.220 65.699 63.200 0.464 0.000 1.054 118 S HN 0.359 nan 8.310 nan 0.000 0.516 119 V N 0.603 120.644 119.914 0.211 0.000 2.823 119 V HA 0.827 4.946 4.120 -0.001 0.000 0.312 119 V C -0.879 175.399 176.094 0.306 0.000 1.072 119 V CA -0.789 61.572 62.300 0.102 0.000 0.937 119 V CB 1.576 33.328 31.823 -0.118 0.000 1.013 119 V HN 0.906 nan 8.190 nan 0.000 0.430 120 Q N 1.469 121.460 119.800 0.319 0.000 2.327 120 Q HA 0.444 4.783 4.340 -0.001 0.000 0.265 120 Q C -1.524 174.597 176.000 0.201 0.000 0.993 120 Q CA -0.696 55.286 55.803 0.299 0.000 0.885 120 Q CB 2.584 31.453 28.738 0.219 0.000 1.379 120 Q HN 0.866 nan 8.270 nan 0.000 0.408 121 K N 2.148 122.474 120.400 -0.124 0.000 2.249 121 K HA 0.495 4.814 4.320 -0.001 0.000 0.280 121 K C -0.530 176.005 176.600 -0.108 0.000 1.033 121 K CA -0.289 55.815 56.287 -0.306 0.000 0.946 121 K CB 1.304 33.425 32.500 -0.631 0.000 1.005 121 K HN 0.409 nan 8.250 nan 0.000 0.469 122 V N 0.935 120.812 119.914 -0.061 0.000 3.164 122 V HA 0.349 4.468 4.120 -0.001 0.000 0.313 122 V C -0.075 175.997 176.094 -0.037 0.000 1.188 122 V CA -1.143 61.147 62.300 -0.016 0.000 1.058 122 V CB 1.784 33.635 31.823 0.045 0.000 1.110 122 V HN 0.616 nan 8.190 nan 0.000 0.453 123 E N -0.587 119.603 120.200 -0.017 0.000 2.561 123 E HA 0.266 4.615 4.350 -0.001 0.000 0.254 123 E C -0.080 176.504 176.600 -0.026 0.000 1.213 123 E CA -0.843 55.541 56.400 -0.028 0.000 0.995 123 E CB 0.615 30.304 29.700 -0.018 0.000 1.233 123 E HN 0.794 nan 8.360 nan 0.000 0.556 124 C N 1.453 120.734 119.300 -0.031 0.000 2.419 124 C HA -0.042 4.417 4.460 -0.001 0.000 0.398 124 C C 1.912 176.876 174.990 -0.044 0.000 1.498 124 C CA -0.001 58.991 59.018 -0.043 0.000 1.494 124 C CB -1.719 26.004 27.740 -0.028 0.000 2.485 124 C HN 0.507 nan 8.230 nan 0.000 0.608 125 L N 5.389 126.546 121.223 -0.110 0.000 2.492 125 L HA 0.197 4.536 4.340 -0.001 0.000 0.223 125 L C 1.981 178.771 176.870 -0.134 0.000 1.132 125 L CA 0.922 55.667 54.840 -0.157 0.000 0.850 125 L CB -0.648 41.124 42.059 -0.478 0.000 0.966 125 L HN 1.087 nan 8.230 nan 0.000 0.454 126 G N 0.848 109.588 108.800 -0.099 0.000 2.248 126 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.263 126 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.263 126 G C 0.257 175.141 174.900 -0.027 0.000 1.082 126 G CA 0.313 45.400 45.100 -0.022 0.000 0.863 126 G HN 0.439 nan 8.290 nan 0.000 0.495 127 S N -2.160 113.468 115.700 -0.121 0.000 2.512 127 S HA 0.400 4.869 4.470 -0.001 0.000 0.161 127 S C 1.194 175.709 174.600 -0.141 0.000 1.383 127 S CA 0.294 58.444 58.200 -0.084 0.000 1.248 127 S CB -0.047 63.023 63.200 -0.218 0.000 1.488 127 S HN 0.621 nan 8.310 nan 0.000 0.382 128 C N 1.905 121.219 119.300 0.023 0.000 2.446 128 C HA -0.004 4.455 4.460 -0.001 0.000 0.279 128 C C 2.647 177.635 174.990 -0.003 0.000 1.366 128 C CA 0.831 59.842 59.018 -0.011 0.000 1.763 128 C CB -1.493 26.263 27.740 0.027 0.000 1.929 128 C HN 0.949 nan 8.230 nan 0.000 0.509 129 H N 1.150 120.203 119.070 -0.028 0.000 2.559 129 H HA -0.027 4.529 4.556 -0.001 0.000 0.273 129 H C 0.756 176.092 175.328 0.013 0.000 1.000 129 H CA 1.400 57.454 56.048 0.009 0.000 1.195 129 H CB -0.827 28.945 29.762 0.017 0.000 1.368 129 H HN 0.550 nan 8.280 nan 0.000 0.592 130 T N -1.385 112.843 114.554 -0.543 0.000 3.393 130 T HA 0.724 5.073 4.350 -0.001 0.000 0.255 130 T C 0.307 174.839 174.700 -0.279 0.000 1.008 130 T CA -0.273 61.536 62.100 -0.484 0.000 1.053 130 T CB 0.080 68.561 68.868 -0.645 0.000 1.120 130 T HN 0.523 nan 8.240 nan 0.000 0.538 131 A N 2.751 125.477 122.820 -0.156 0.000 2.286 131 A HA 0.789 5.109 4.320 -0.001 0.000 0.286 131 A C -2.279 175.267 177.584 -0.064 0.000 1.097 131 A CA -1.804 50.171 52.037 -0.104 0.000 0.821 131 A CB 0.257 19.217 19.000 -0.066 0.000 1.076 131 A HN 0.430 nan 8.150 nan 0.000 0.490 132 P HA 0.381 nan 4.420 nan 0.000 0.278 132 P C -0.831 176.427 177.300 -0.069 0.000 1.238 132 P CA -0.115 62.957 63.100 -0.046 0.000 0.794 132 P CB 1.190 32.884 31.700 -0.009 0.000 0.955 133 V N 3.942 123.804 119.914 -0.088 0.000 2.667 133 V HA 0.493 4.612 4.120 -0.001 0.000 0.308 133 V C 0.420 176.479 176.094 -0.058 0.000 1.048 133 V CA -0.728 61.500 62.300 -0.120 0.000 0.928 133 V CB 1.779 33.451 31.823 -0.251 0.000 1.004 133 V HN 0.429 nan 8.190 nan 0.000 0.444 134 I N 3.227 123.792 120.570 -0.009 0.000 2.571 134 I HA 0.397 4.566 4.170 -0.001 0.000 0.289 134 I C -0.734 175.476 176.117 0.155 0.000 1.115 134 I CA -0.417 60.918 61.300 0.058 0.000 1.045 134 I CB 2.149 40.176 38.000 0.045 0.000 1.238 134 I HN 0.649 nan 8.210 nan 0.000 0.424 135 Q N 5.346 125.270 119.800 0.205 0.000 2.325 135 Q HA 0.448 4.788 4.340 -0.001 0.000 0.262 135 Q C -0.479 175.617 176.000 0.161 0.000 0.968 135 Q CA -0.562 55.402 55.803 0.269 0.000 0.877 135 Q CB 2.142 31.104 28.738 0.373 0.000 1.253 135 Q HN 0.591 nan 8.270 nan 0.000 0.448 136 V N 4.077 124.075 119.914 0.139 0.000 2.275 136 V HA -0.159 3.961 4.120 -0.001 0.000 0.215 136 V C 1.214 177.427 176.094 0.199 0.000 1.008 136 V CA 1.339 63.730 62.300 0.151 0.000 1.036 136 V CB -0.434 31.475 31.823 0.144 0.000 0.663 136 V HN 0.823 nan 8.190 nan 0.000 0.468 137 N N -0.003 118.826 118.700 0.215 0.000 2.523 137 N HA 0.030 4.770 4.740 -0.001 0.000 0.209 137 N C 0.834 176.523 175.510 0.298 0.000 1.039 137 N CA 1.444 54.652 53.050 0.264 0.000 1.002 137 N CB 0.150 38.781 38.487 0.240 0.000 1.270 137 N HN 0.798 nan 8.380 nan 0.000 0.481 138 D N -0.177 120.341 120.400 0.198 0.000 2.704 138 D HA 0.023 4.662 4.640 -0.001 0.000 0.291 138 D C -0.758 175.553 176.300 0.018 0.000 1.610 138 D CA -0.010 54.064 54.000 0.125 0.000 0.807 138 D CB 0.293 41.200 40.800 0.178 0.000 1.233 138 D HN 0.291 nan 8.370 nan 0.000 0.445 139 E N 0.912 121.124 120.200 0.019 0.000 2.312 139 E HA 0.481 4.830 4.350 -0.001 0.000 0.267 139 E C -2.820 173.733 176.600 -0.079 0.000 0.894 139 E CA -2.120 54.265 56.400 -0.026 0.000 0.773 139 E CB 1.171 30.885 29.700 0.022 0.000 1.241 139 E HN -0.261 nan 8.360 nan 0.000 0.432 140 P HA -0.218 nan 4.420 nan 0.000 0.266 140 P C -0.899 176.348 177.300 -0.089 0.000 1.126 140 P CA 1.048 64.052 63.100 -0.159 0.000 0.751 140 P CB -0.117 31.554 31.700 -0.049 0.000 0.719 141 Y N 0.689 120.998 120.300 0.014 0.000 2.709 141 Y HA 0.061 4.611 4.550 -0.001 0.000 0.348 141 Y C 1.309 177.208 175.900 -0.002 0.000 1.267 141 Y CA -0.021 58.082 58.100 0.006 0.000 1.486 141 Y CB 0.012 38.467 38.460 -0.010 0.000 1.356 141 Y HN 0.053 nan 8.280 nan 0.000 0.639 142 V N 3.260 123.274 119.914 0.168 0.000 2.270 142 V HA 0.165 4.284 4.120 -0.001 0.000 0.263 142 V C -0.107 176.010 176.094 0.038 0.000 1.066 142 V CA -0.818 61.528 62.300 0.077 0.000 0.857 142 V CB -0.497 31.355 31.823 0.047 0.000 1.099 142 V HN 0.692 nan 8.190 nan 0.000 0.476 143 E N 2.189 122.396 120.200 0.011 0.000 2.349 143 E HA 0.353 4.702 4.350 -0.001 0.000 0.265 143 E C 0.371 176.914 176.600 -0.096 0.000 1.064 143 E CA -0.397 55.959 56.400 -0.072 0.000 0.886 143 E CB 0.812 30.442 29.700 -0.117 0.000 1.036 143 E HN 0.828 nan 8.360 nan 0.000 0.413 144 c N 0.644 119.166 118.600 -0.130 0.000 4.354 144 c HA -0.111 4.458 4.570 -0.001 0.000 0.307 144 c C 0.456 174.515 174.090 -0.051 0.000 1.318 144 c CA -0.673 55.588 56.329 -0.113 0.000 2.060 144 c CB -3.311 39.100 42.510 -0.164 0.000 1.283 144 c HN 0.480 nan 8.230 nan 0.000 0.723 145 V N 2.058 121.951 119.914 -0.036 0.000 2.302 145 V HA 0.311 4.430 4.120 -0.001 0.000 0.244 145 V C 1.477 177.569 176.094 -0.003 0.000 1.160 145 V CA 1.384 63.678 62.300 -0.011 0.000 1.127 145 V CB 0.028 31.851 31.823 -0.001 0.000 1.253 145 V HN 0.829 nan 8.190 nan 0.000 0.496 146 T N 2.336 116.889 114.554 -0.003 0.000 2.754 146 T HA 0.152 4.502 4.350 -0.001 0.000 0.286 146 T C 1.311 176.009 174.700 -0.003 0.000 0.997 146 T CA -0.171 61.927 62.100 -0.003 0.000 0.982 146 T CB 0.807 69.674 68.868 -0.001 0.000 1.027 146 T HN 0.545 nan 8.240 nan 0.000 0.529 147 R N 0.311 120.797 120.500 -0.024 0.000 2.127 147 R HA -0.053 4.287 4.340 -0.001 0.000 0.238 147 R C 2.337 178.620 176.300 -0.029 0.000 1.134 147 R CA 1.529 57.597 56.100 -0.052 0.000 0.975 147 R CB -0.822 29.400 30.300 -0.129 0.000 0.865 147 R HN 0.805 nan 8.270 nan 0.000 0.447 148 A N 0.093 122.900 122.820 -0.021 0.000 1.887 148 A HA -0.013 4.306 4.320 -0.001 0.000 0.212 148 A C 2.065 179.653 177.584 0.006 0.000 1.198 148 A CA 0.596 52.628 52.037 -0.008 0.000 0.628 148 A CB -0.336 18.658 19.000 -0.011 0.000 0.847 148 A HN 0.256 nan 8.150 nan 0.000 0.449 149 R N -0.416 120.086 120.500 0.004 0.000 2.103 149 R HA -0.136 4.203 4.340 -0.001 0.000 0.242 149 R C 2.118 178.423 176.300 0.008 0.000 1.142 149 R CA 1.551 57.654 56.100 0.006 0.000 0.960 149 R CB -0.347 29.954 30.300 0.002 0.000 0.858 149 R HN 0.537 nan 8.270 nan 0.000 0.439 150 L N 1.133 122.366 121.223 0.017 0.000 1.976 150 L HA -0.214 4.125 4.340 -0.001 0.000 0.209 150 L C 1.599 178.481 176.870 0.021 0.000 1.071 150 L CA 2.066 56.920 54.840 0.023 0.000 0.746 150 L CB -0.720 41.375 42.059 0.060 0.000 0.890 150 L HN 0.303 nan 8.230 nan 0.000 0.432 151 E N -0.121 120.111 120.200 0.053 0.000 2.171 151 E HA -0.233 4.116 4.350 -0.001 0.000 0.197 151 E C 2.108 178.720 176.600 0.020 0.000 0.997 151 E CA 1.338 57.769 56.400 0.051 0.000 0.810 151 E CB -0.143 29.604 29.700 0.079 0.000 0.738 151 E HN 0.666 nan 8.360 nan 0.000 0.467 152 A N 1.462 124.291 122.820 0.015 0.000 1.872 152 A HA -0.125 4.195 4.320 -0.001 0.000 0.214 152 A C 2.134 179.719 177.584 0.000 0.000 1.187 152 A CA 0.707 52.749 52.037 0.009 0.000 0.614 152 A CB -0.566 18.439 19.000 0.008 0.000 0.826 152 A HN 0.267 nan 8.150 nan 0.000 0.442 153 L N -0.179 121.040 121.223 -0.007 0.000 2.013 153 L HA -0.199 4.140 4.340 -0.001 0.000 0.212 153 L C 2.391 179.248 176.870 -0.021 0.000 1.073 153 L CA 2.042 56.869 54.840 -0.021 0.000 0.753 153 L CB -0.746 41.298 42.059 -0.024 0.000 0.890 153 L HN 0.458 nan 8.230 nan 0.000 0.432 154 L N -0.105 121.102 121.223 -0.027 0.000 1.989 154 L HA -0.228 4.111 4.340 -0.001 0.000 0.211 154 L C 2.774 179.687 176.870 0.072 0.000 1.071 154 L CA 1.644 56.470 54.840 -0.023 0.000 0.749 154 L CB -0.605 41.391 42.059 -0.105 0.000 0.890 154 L HN 0.377 nan 8.230 nan 0.000 0.431 155 A N -0.426 122.419 122.820 0.042 0.000 2.014 155 A HA -0.030 4.289 4.320 -0.001 0.000 0.218 155 A C 2.289 179.897 177.584 0.040 0.000 1.163 155 A CA 1.225 53.294 52.037 0.053 0.000 0.652 155 A CB -0.950 18.072 19.000 0.036 0.000 0.808 155 A HN 0.481 nan 8.150 nan 0.000 0.449 156 G N 0.360 109.169 108.800 0.015 0.000 2.480 156 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.216 156 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.216 156 G C 1.522 176.408 174.900 -0.023 0.000 1.200 156 G CA 1.169 46.265 45.100 -0.006 0.000 0.782 156 G HN 0.425 nan 8.290 nan 0.000 0.554 157 L N -0.435 120.750 121.223 -0.063 0.000 2.093 157 L HA 0.015 4.355 4.340 -0.001 0.000 0.208 157 L C 2.997 179.880 176.870 0.022 0.000 1.085 157 L CA 0.812 55.545 54.840 -0.178 0.000 0.755 157 L CB -0.337 41.468 42.059 -0.422 0.000 0.904 157 L HN 0.158 nan 8.230 nan 0.000 0.435 158 R N 0.039 120.607 120.500 0.114 0.000 2.193 158 R HA -0.082 4.258 4.340 -0.001 0.000 0.229 158 R C 1.522 177.864 176.300 0.070 0.000 1.110 158 R CA 1.066 57.240 56.100 0.124 0.000 0.988 158 R CB -0.021 30.386 30.300 0.179 0.000 0.871 158 R HN 0.312 nan 8.270 nan 0.000 0.458 159 A N -0.840 122.012 122.820 0.054 0.000 2.545 159 A HA 0.326 4.645 4.320 -0.001 0.000 0.277 159 A C 0.890 178.499 177.584 0.041 0.000 1.301 159 A CA 0.349 52.410 52.037 0.040 0.000 0.935 159 A CB 0.347 19.366 19.000 0.031 0.000 1.093 159 A HN 0.359 nan 8.150 nan 0.000 0.519 160 G N 0.098 108.935 108.800 0.062 0.000 2.153 160 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.252 160 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.252 160 G C 0.127 175.067 174.900 0.065 0.000 0.994 160 G CA 0.520 45.670 45.100 0.084 0.000 0.698 160 G HN 0.564 nan 8.290 nan 0.000 0.521 161 K N 0.982 121.403 120.400 0.033 0.000 2.383 161 K HA 0.246 4.565 4.320 -0.001 0.000 0.286 161 K C 1.244 177.855 176.600 0.018 0.000 1.051 161 K CA -0.477 55.822 56.287 0.019 0.000 0.974 161 K CB 0.432 32.933 32.500 0.001 0.000 0.968 161 K HN 0.607 nan 8.250 nan 0.000 0.475 162 R N 3.466 123.990 120.500 0.040 0.000 2.538 162 R HA -0.052 4.287 4.340 -0.001 0.000 0.282 162 R C 1.169 177.478 176.300 0.015 0.000 1.009 162 R CA -0.232 55.899 56.100 0.053 0.000 1.063 162 R CB 0.071 30.404 30.300 0.056 0.000 0.945 162 R HN 0.648 nan 8.270 nan 0.000 0.414 163 L N 2.928 124.150 121.223 -0.002 0.000 2.043 163 L HA -0.264 4.075 4.340 -0.001 0.000 0.212 163 L C 2.047 178.916 176.870 -0.002 0.000 1.075 163 L CA 2.076 56.897 54.840 -0.031 0.000 0.752 163 L CB -0.448 41.586 42.059 -0.041 0.000 0.891 163 L HN 0.871 nan 8.230 nan 0.000 0.432 164 E N 0.516 120.726 120.200 0.017 0.000 2.448 164 E HA -0.264 4.085 4.350 -0.001 0.000 0.203 164 E C 0.331 176.940 176.600 0.014 0.000 1.046 164 E CA 1.210 57.620 56.400 0.018 0.000 0.871 164 E CB -0.487 29.227 29.700 0.023 0.000 0.790 164 E HN 0.869 nan 8.360 nan 0.000 0.545 165 E N 0.802 121.009 120.200 0.010 0.000 4.230 165 E HA 0.321 4.671 4.350 -0.001 0.000 0.218 165 E C -0.529 176.074 176.600 0.005 0.000 1.140 165 E CA -0.327 56.079 56.400 0.010 0.000 1.405 165 E CB 0.065 29.773 29.700 0.012 0.000 1.193 165 E HN 0.102 nan 8.360 nan 0.000 0.423 166 I N 1.739 122.309 120.570 -0.001 0.000 2.498 166 I HA 0.208 4.377 4.170 -0.001 0.000 0.301 166 I C 0.404 176.522 176.117 0.002 0.000 0.984 166 I CA -1.082 60.215 61.300 -0.004 0.000 1.204 166 I CB 1.537 39.526 38.000 -0.018 0.000 1.362 166 I HN 0.301 nan 8.210 nan 0.000 0.471 167 E N 6.416 126.619 120.200 0.004 0.000 2.146 167 E HA 0.498 4.847 4.350 -0.001 0.000 0.282 167 E C -1.440 175.164 176.600 0.007 0.000 0.989 167 E CA -0.614 55.790 56.400 0.007 0.000 0.799 167 E CB 1.300 31.005 29.700 0.008 0.000 1.088 167 E HN 0.475 nan 8.360 nan 0.000 0.397 168 L N 5.083 126.312 121.223 0.009 0.000 2.280 168 L HA 0.397 4.736 4.340 -0.001 0.000 0.287 168 L C -1.853 175.024 176.870 0.012 0.000 1.023 168 L CA -2.372 52.473 54.840 0.009 0.000 0.819 168 L CB 1.093 43.157 42.059 0.008 0.000 1.212 168 L HN 0.509 nan 8.230 nan 0.000 0.420 169 P HA 0.082 nan 4.420 nan 0.000 0.267 169 P C 0.353 177.663 177.300 0.017 0.000 1.201 169 P CA 0.400 63.508 63.100 0.013 0.000 0.775 169 P CB 0.562 32.267 31.700 0.010 0.000 0.854 170 G N 1.433 110.246 108.800 0.021 0.000 2.855 170 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.352 170 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.352 170 G C -0.948 173.975 174.900 0.039 0.000 1.415 170 G CA -0.091 45.028 45.100 0.030 0.000 0.871 170 G HN 0.925 nan 8.290 nan 0.000 0.543 171 K N -1.903 118.533 120.400 0.059 0.000 2.375 171 K HA 0.735 5.054 4.320 -0.001 0.000 0.249 171 K C -1.121 175.543 176.600 0.107 0.000 0.942 171 K CA -0.978 55.352 56.287 0.072 0.000 0.806 171 K CB 2.238 34.782 32.500 0.072 0.000 1.227 171 K HN 0.877 nan 8.250 nan 0.000 0.430 172 c N 2.526 121.175 118.600 0.082 0.000 2.432 172 c HA 0.595 5.164 4.570 -0.001 0.000 0.334 172 c C 0.799 174.947 174.090 0.096 0.000 1.155 172 c CA -0.173 56.181 56.329 0.042 0.000 1.335 172 c CB 0.504 42.957 42.510 -0.096 0.000 1.964 172 c HN 1.033 nan 8.230 nan 0.000 0.444 173 G N 2.714 111.650 108.800 0.225 0.000 2.647 173 G HA2 0.236 4.196 3.960 -0.001 0.000 0.271 173 G HA3 0.236 4.196 3.960 -0.001 0.000 0.271 173 G C 0.367 175.441 174.900 0.290 0.000 1.300 173 G CA 0.351 45.613 45.100 0.270 0.000 0.997 173 G HN 0.909 nan 8.290 nan 0.000 0.533 174 H N -0.769 118.450 119.070 0.247 0.000 2.591 174 H HA 0.066 4.622 4.556 -0.001 0.000 0.333 174 H C 2.262 177.848 175.328 0.429 0.000 1.222 174 H CA 1.654 57.885 56.048 0.305 0.000 1.819 174 H CB -0.096 29.862 29.762 0.326 0.000 1.581 174 H HN 0.557 nan 8.280 nan 0.000 0.682 175 H N -0.021 119.108 119.070 0.099 0.000 2.553 175 H HA 0.244 4.799 4.556 -0.001 0.000 0.265 175 H C -0.093 175.143 175.328 -0.154 0.000 0.964 175 H CA 0.608 56.581 56.048 -0.125 0.000 1.156 175 H CB -1.020 28.685 29.762 -0.094 0.000 1.411 175 H HN 0.107 nan 8.280 nan 0.000 0.558 176 V N -0.897 118.848 119.914 -0.280 0.000 2.876 176 V HA 0.572 4.691 4.120 -0.001 0.000 0.312 176 V C -1.156 175.035 176.094 0.162 0.000 1.085 176 V CA -1.172 61.020 62.300 -0.181 0.000 0.945 176 V CB 2.356 33.954 31.823 -0.375 0.000 1.017 176 V HN 0.370 nan 8.190 nan 0.000 0.428 177 H N 0.893 120.009 119.070 0.077 0.000 2.877 177 H HA 0.654 5.209 4.556 -0.001 0.000 0.347 177 H C -1.064 174.288 175.328 0.039 0.000 1.042 177 H CA -0.340 55.760 56.048 0.087 0.000 1.276 177 H CB 2.090 31.922 29.762 0.116 0.000 1.681 177 H HN 0.946 nan 8.280 nan 0.000 0.521 178 E N 4.243 124.182 120.200 -0.434 0.000 2.146 178 E HA 0.459 4.809 4.350 -0.001 0.000 0.282 178 E C -1.004 175.256 176.600 -0.567 0.000 0.989 178 E CA -0.689 55.485 56.400 -0.377 0.000 0.799 178 E CB 0.842 30.445 29.700 -0.163 0.000 1.088 178 E HN 0.414 nan 8.360 nan 0.000 0.397 179 V N 4.056 123.743 119.914 -0.379 0.000 2.743 179 V HA 0.451 4.570 4.120 -0.001 0.000 0.301 179 V C 0.210 176.237 176.094 -0.113 0.000 1.057 179 V CA -0.381 61.784 62.300 -0.226 0.000 1.006 179 V CB 1.553 33.306 31.823 -0.117 0.000 1.024 179 V HN 0.800 nan 8.190 nan 0.000 0.473 180 E N 0.000 120.162 120.200 -0.063 0.000 2.725 180 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 180 E CA 0.000 56.378 56.400 -0.037 0.000 0.976 180 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 180 E HN 0.000 nan 8.360 nan 0.000 0.440