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 3m9s_1_B 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 0.211 0.000 2.789 4 F HA 0.096 4.622 4.527 -0.000 0.000 0.300 4 F C 2.015 177.847 175.800 0.054 0.000 1.132 4 F CA 0.952 59.033 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 0.119 120.612 120.400 0.156 0.000 2.104 5 D HA -0.271 4.369 4.640 -0.000 0.000 0.194 5 D C 1.736 178.055 176.300 0.031 0.000 0.994 5 D CA 1.499 55.551 54.000 0.086 0.000 0.830 5 D CB -0.626 40.203 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 4.461 4.640 -0.000 0.000 0.191 6 D C 0.836 177.109 176.300 -0.045 0.000 0.997 6 D CA 1.458 55.399 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 1.101 121.496 120.400 -0.009 0.000 2.602 7 K HA 0.175 4.495 4.320 -0.000 0.000 0.201 7 K C -0.056 176.679 176.600 0.226 0.000 1.070 7 K CA -0.316 56.019 56.287 0.081 0.000 1.026 7 K CB 0.518 33.034 32.500 0.027 0.000 1.534 7 K HN 0.165 nan 8.250 nan 0.000 0.560 8 Q N 1.076 120.977 119.800 0.169 0.000 2.320 8 Q HA -0.041 4.299 4.340 -0.000 0.000 0.201 8 Q C 0.096 176.187 176.000 0.151 0.000 0.910 8 Q CA 0.377 56.289 55.803 0.182 0.000 0.946 8 Q CB 0.362 29.176 28.738 0.127 0.000 1.062 8 Q HN 0.598 nan 8.270 nan 0.000 0.503 9 D N 0.277 120.767 120.400 0.150 0.000 2.194 9 D HA -0.167 4.473 4.640 -0.000 0.000 0.204 9 D C 1.484 177.876 176.300 0.153 0.000 0.964 9 D CA 0.395 54.468 54.000 0.121 0.000 0.846 9 D CB -0.520 40.339 40.800 0.098 0.000 0.962 9 D HN 0.234 nan 8.370 nan 0.000 0.490 10 F N 1.216 121.217 119.950 0.084 0.000 2.259 10 F HA 0.083 4.610 4.527 -0.000 0.000 0.298 10 F C 1.996 177.841 175.800 0.076 0.000 1.088 10 F CA 0.777 58.830 58.000 0.089 0.000 1.358 10 F CB 0.014 39.098 39.000 0.141 0.000 1.040 10 F HN -0.156 nan 8.300 nan 0.000 0.505 11 L N 0.097 121.420 121.223 0.166 0.000 2.005 11 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 11 L C 2.408 179.369 176.870 0.151 0.000 1.072 11 L CA 1.586 56.503 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 4.025 4.350 -0.000 0.000 0.199 12 E C 2.018 178.634 176.600 0.027 0.000 1.011 12 E CA 1.739 58.184 56.400 0.076 0.000 0.815 12 E CB -0.243 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 -0.221 4.128 4.350 -0.000 0.000 0.198 13 E C 2.134 178.612 176.600 -0.203 0.000 1.007 13 E CA 2.220 58.547 56.400 -0.123 0.000 0.809 13 E CB -0.060 29.554 29.700 -0.143 0.000 0.749 13 E HN 0.356 nan 8.360 nan 0.000 0.450 14 T N -2.293 112.062 114.554 -0.332 0.000 3.043 14 T HA -0.012 4.338 4.350 -0.000 0.000 0.263 14 T C 1.599 176.144 174.700 -0.259 0.000 1.094 14 T CA 0.302 62.163 62.100 -0.398 0.000 1.127 14 T CB -0.367 68.109 68.868 -0.653 0.000 0.905 14 T HN 0.080 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 4.923 4.527 -0.000 0.000 0.299 15 F C 2.679 178.448 175.800 -0.051 0.000 1.090 15 F CA 0.301 58.301 58.000 -0.001 0.000 1.392 15 F CB -0.465 38.526 39.000 -0.017 0.000 1.053 15 F HN 0.269 nan 8.300 nan 0.000 0.521 16 A N -0.298 122.543 122.820 0.034 0.000 2.168 16 A HA -0.112 4.207 4.320 -0.000 0.000 0.215 16 A C 2.031 179.516 177.584 -0.165 0.000 1.152 16 A CA 0.913 52.925 52.037 -0.042 0.000 0.716 16 A CB -0.534 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 -1.377 118.791 120.400 -0.387 0.000 2.418 17 K HA 0.083 4.403 4.320 -0.000 0.000 0.195 17 K C -0.767 175.410 176.600 -0.706 0.000 1.035 17 K CA 0.427 56.333 56.287 -0.635 0.000 1.003 17 K CB 0.045 31.962 32.500 -0.971 0.000 0.793 17 K HN 0.609 nan 8.250 nan 0.000 0.494 18 Y N 0.099 120.398 120.300 -0.003 0.000 2.570 18 Y HA 0.338 4.888 4.550 -0.000 0.000 0.345 18 Y C -2.409 173.512 175.900 0.035 0.000 1.014 18 Y CA -3.721 54.386 58.100 0.011 0.000 1.063 18 Y CB 0.150 38.613 38.460 0.006 0.000 1.272 18 Y HN -0.201 nan 8.280 nan 0.000 0.477 19 P HA 0.011 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 -0.856 62.310 63.100 0.109 0.000 0.788 19 P CB 0.262 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 0.899 178.224 177.300 0.042 0.000 1.157 20 P CA 1.808 64.933 63.100 0.041 0.000 0.874 20 P CB -0.096 31.615 31.700 0.018 0.000 0.790 21 E N 0.395 120.620 120.200 0.041 0.000 2.403 21 E HA 0.098 4.448 4.350 -0.000 0.000 0.188 21 E C 0.655 177.279 176.600 0.041 0.000 1.056 21 E CA 0.130 56.549 56.400 0.033 0.000 0.892 21 E CB -0.614 29.098 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 4.149 3.960 -0.000 0.000 0.297 22 G HA3 0.189 4.149 3.960 -0.000 0.000 0.297 22 G C 0.709 175.654 174.900 0.075 0.000 1.351 22 G CA -0.588 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 4.414 4.340 -0.000 0.000 0.216 23 R C 2.187 178.530 176.300 0.072 0.000 1.080 23 R CA -0.001 56.219 56.100 0.200 0.000 0.996 23 R CB 0.042 30.491 30.300 0.249 0.000 0.902 23 R HN 0.211 nan 8.270 nan 0.000 0.449 24 R N 1.319 121.821 120.500 0.003 0.000 2.170 24 R HA -0.087 4.253 4.340 -0.000 0.000 0.242 24 R C 2.189 178.388 176.300 -0.169 0.000 1.145 24 R CA 1.247 57.317 56.100 -0.049 0.000 0.984 24 R CB -0.595 29.683 30.300 -0.037 0.000 0.869 24 R HN 0.194 nan 8.270 nan 0.000 0.455 25 A N 1.867 124.510 122.820 -0.295 0.000 1.997 25 A HA -0.183 4.136 4.320 -0.000 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 -1.113 0.000 0.813 25 A HN 0.428 nan 8.150 nan 0.000 0.454 26 A N -0.343 122.179 122.820 -0.498 0.000 2.119 26 A HA 0.070 4.389 4.320 -0.000 0.000 0.217 26 A C 1.944 179.376 177.584 -0.252 0.000 1.153 26 A CA 0.997 52.788 52.037 -0.410 0.000 0.692 26 A CB -0.580 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 -0.472 119.990 120.570 -0.180 0.000 2.151 27 I HA -0.380 3.790 4.170 -0.000 0.000 0.243 27 I C 2.717 178.806 176.117 -0.047 0.000 1.080 27 I CA 1.742 62.991 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 0.427 120.003 119.600 -0.041 0.000 2.065 28 M HA -0.136 4.344 4.480 -0.000 0.000 0.259 28 M C -0.177 176.166 176.300 0.072 0.000 1.071 28 M CA 2.081 57.396 55.300 0.025 0.000 1.109 28 M CB -2.141 30.437 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 1.799 179.231 177.300 0.219 0.000 1.150 29 P CA 1.380 64.568 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 -1.142 120.152 121.223 0.119 0.000 1.976 30 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 30 L C 2.659 179.618 176.870 0.148 0.000 1.071 30 L CA 1.072 56.006 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 0.283 121.488 121.223 -0.029 0.000 2.021 31 L HA -0.281 4.059 4.340 -0.000 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 -1.140 40.593 42.059 -0.543 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 4.178 4.340 -0.000 0.000 0.237 32 R C 2.447 178.830 176.300 0.138 0.000 1.137 32 R CA 1.327 57.557 56.100 0.215 0.000 0.951 32 R CB -0.127 30.336 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 -0.000 0.000 0.232 33 R C 2.282 178.553 176.300 -0.049 0.000 1.136 33 R CA 2.037 58.149 56.100 0.020 0.000 0.926 33 R CB -0.942 29.335 30.300 -0.037 0.000 0.837 33 R HN 0.161 nan 8.270 nan 0.000 0.429 34 V N 1.708 121.505 119.914 -0.195 0.000 2.257 34 V HA -0.371 3.749 4.120 -0.000 0.000 0.257 34 V C 2.651 178.560 176.094 -0.308 0.000 1.077 34 V CA 2.064 64.052 62.300 -0.521 0.000 1.063 34 V CB -0.705 30.725 31.823 -0.655 0.000 0.664 34 V HN 0.431 nan 8.190 nan 0.000 0.450 35 Q N -0.078 119.599 119.800 -0.205 0.000 2.002 35 Q HA -0.256 4.084 4.340 -0.000 0.000 0.204 35 Q C 2.482 178.453 176.000 -0.048 0.000 0.988 35 Q CA 2.388 58.108 55.803 -0.140 0.000 0.843 35 Q CB -0.384 28.314 28.738 -0.067 0.000 0.908 35 Q HN 0.943 nan 8.270 nan 0.000 0.420 36 Q N -0.724 119.103 119.800 0.044 0.000 2.500 36 Q HA -0.085 4.255 4.340 -0.000 0.000 0.213 36 Q C 1.107 177.122 176.000 0.025 0.000 0.974 36 Q CA 0.800 56.648 55.803 0.076 0.000 0.918 36 Q CB 0.209 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 1.491 121.687 120.200 -0.005 0.000 2.134 37 E HA 0.011 4.361 4.350 -0.000 0.000 0.194 37 E C 1.255 177.838 176.600 -0.029 0.000 0.937 37 E CA 0.694 57.095 56.400 0.003 0.000 0.874 37 E CB 0.344 30.096 29.700 0.088 0.000 0.853 37 E HN 0.517 nan 8.360 nan 0.000 0.471 38 E N -0.448 119.696 120.200 -0.093 0.000 2.472 38 E HA 0.137 4.487 4.350 -0.000 0.000 0.196 38 E C 0.973 177.490 176.600 -0.137 0.000 1.033 38 E CA 0.426 56.730 56.400 -0.160 0.000 0.886 38 E CB 0.851 30.355 29.700 -0.327 0.000 0.944 38 E HN 0.372 nan 8.360 nan 0.000 0.492 39 G N 1.449 110.200 108.800 -0.082 0.000 2.320 39 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.242 39 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.242 39 G C -0.055 174.896 174.900 0.084 0.000 1.033 39 G CA 0.505 45.615 45.100 0.016 0.000 0.620 39 G HN 0.267 nan 8.290 nan 0.000 0.517 40 W N -1.000 120.176 121.300 -0.207 0.000 2.989 40 W HA 0.692 5.352 4.660 -0.000 0.000 0.344 40 W C -1.441 174.933 176.519 -0.242 0.000 1.233 40 W CA -1.984 55.207 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 3.078 123.573 120.570 -0.126 0.000 2.330 41 I HA 0.333 4.503 4.170 -0.000 0.000 0.289 41 I C 0.215 176.293 176.117 -0.064 0.000 1.001 41 I CA -0.849 60.305 61.300 -0.244 0.000 1.193 41 I CB 1.190 39.073 38.000 -0.195 0.000 1.345 41 I HN 0.229 nan 8.210 nan 0.000 0.461 42 R N 7.412 127.668 120.500 -0.406 0.000 2.500 42 R HA 0.332 4.672 4.340 -0.000 0.000 0.277 42 R C -1.606 174.678 176.300 -0.025 0.000 1.026 42 R CA -1.464 54.510 56.100 -0.210 0.000 1.058 42 R CB 0.450 30.477 30.300 -0.455 0.000 1.078 42 R HN 0.341 nan 8.270 nan 0.000 0.509 43 P HA -0.128 nan 4.420 nan 0.000 0.225 43 P C -0.031 177.279 177.300 0.017 0.000 1.148 43 P CA 1.123 64.259 63.100 0.060 0.000 0.779 43 P CB 0.382 32.127 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 -0.097 4.253 4.350 -0.000 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 -0.552 29.128 29.700 -0.032 0.000 0.758 44 E HN 0.222 nan 8.360 nan 0.000 0.467 45 R N 0.384 120.828 120.500 -0.093 0.000 2.092 45 R HA -0.001 4.338 4.340 -0.000 0.000 0.231 45 R C 2.304 178.589 176.300 -0.024 0.000 1.119 45 R CA 0.942 56.969 56.100 -0.122 0.000 0.970 45 R CB -0.594 29.542 30.300 -0.272 0.000 0.864 45 R HN 0.299 nan 8.270 nan 0.000 0.440 46 I N 1.117 121.685 120.570 -0.002 0.000 2.439 46 I HA -0.188 3.982 4.170 -0.000 0.000 0.251 46 I C 1.990 178.130 176.117 0.038 0.000 1.139 46 I CA 1.233 62.553 61.300 0.032 0.000 1.438 46 I CB -0.249 37.781 38.000 0.049 0.000 1.085 46 I HN 0.200 nan 8.210 nan 0.000 0.427 47 E N 0.705 120.925 120.200 0.034 0.000 2.072 47 E HA -0.235 4.115 4.350 -0.000 0.000 0.190 47 E C 1.948 178.581 176.600 0.055 0.000 0.982 47 E CA 0.935 57.359 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 0.448 nan 8.360 nan 0.000 0.453 48 E N 1.359 121.600 120.200 0.070 0.000 2.007 48 E HA -0.240 4.110 4.350 -0.000 0.000 0.203 48 E C 2.117 178.791 176.600 0.122 0.000 1.020 48 E CA 1.451 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 1.077 121.726 120.570 0.133 0.000 2.290 49 I HA -0.375 3.795 4.170 -0.000 0.000 0.253 49 I C 2.532 178.688 176.117 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 0.067 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 4.136 4.320 -0.000 0.000 0.215 50 A C 2.410 180.027 177.584 0.055 0.000 1.186 50 A CA 1.445 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 -0.757 119.778 120.500 0.059 0.000 2.092 51 R HA 0.018 4.358 4.340 -0.000 0.000 0.231 51 R C 2.070 178.406 176.300 0.061 0.000 1.119 51 R CA 1.210 57.342 56.100 0.054 0.000 0.970 51 R CB -0.410 29.923 30.300 0.055 0.000 0.864 51 R HN 0.510 nan 8.270 nan 0.000 0.440 52 L N -0.445 120.831 121.223 0.089 0.000 2.017 52 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 52 L C 2.266 179.237 176.870 0.169 0.000 1.073 52 L CA 1.017 55.927 54.840 0.117 0.000 0.745 52 L CB -0.266 41.871 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 4.208 4.120 -0.000 0.000 0.259 53 V C 1.292 177.457 176.094 0.118 0.000 1.116 53 V CA 1.186 63.619 62.300 0.223 0.000 1.127 53 V CB 0.090 31.988 31.823 0.124 0.000 0.742 53 V HN 0.750 nan 8.190 nan 0.000 0.474 54 G N -0.095 108.746 108.800 0.068 0.000 2.141 54 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.195 54 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.195 54 G C 0.240 175.158 174.900 0.029 0.000 1.012 54 G CA 0.493 45.613 45.100 0.035 0.000 0.696 54 G HN 0.696 nan 8.290 nan 0.000 0.508 55 T N -0.875 113.698 114.554 0.033 0.000 2.724 55 T HA 0.777 5.127 4.350 -0.000 0.000 0.274 55 T C 1.065 175.779 174.700 0.023 0.000 0.984 55 T CA 0.999 63.114 62.100 0.024 0.000 1.024 55 T CB 1.174 70.055 68.868 0.022 0.000 1.320 55 T HN 1.146 nan 8.240 nan 0.000 0.555 56 T N 0.512 115.077 114.554 0.019 0.000 2.868 56 T HA 0.378 4.727 4.350 -0.000 0.000 0.292 56 T C -1.875 172.838 174.700 0.022 0.000 1.028 56 T CA -1.098 61.013 62.100 0.018 0.000 1.059 56 T CB 0.611 69.487 68.868 0.013 0.000 0.991 56 T HN 0.312 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 0.934 64.048 63.100 0.023 0.000 0.832 57 P CB -0.177 31.535 31.700 0.021 0.000 0.787 58 T N -0.085 114.478 114.554 0.014 0.000 2.622 58 T HA -0.159 4.191 4.350 -0.000 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 -0.753 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 0.596 120.804 120.200 0.015 0.000 2.097 59 E HA -0.093 4.257 4.350 -0.000 0.000 0.196 59 E C 2.405 179.022 176.600 0.027 0.000 1.000 59 E CA 0.758 57.167 56.400 0.015 0.000 0.804 59 E CB -0.582 29.125 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 3.866 4.120 -0.000 0.000 0.245 60 V C 2.468 178.600 176.094 0.064 0.000 1.044 60 V CA 1.709 64.039 62.300 0.051 0.000 1.036 60 V CB -0.509 31.342 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 4.304 4.480 -0.000 0.000 0.257 61 M C 2.041 178.351 176.300 0.017 0.000 1.071 61 M CA 2.798 58.107 55.300 0.014 0.000 1.096 61 M CB -1.220 31.374 32.600 -0.009 0.000 1.300 61 M HN 0.268 nan 8.290 nan 0.000 0.411 62 G N -0.518 108.298 108.800 0.026 0.000 2.491 62 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 62 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 62 G C 1.412 176.372 174.900 0.100 0.000 1.180 62 G CA 1.550 46.676 45.100 0.043 0.000 0.774 62 G HN 0.466 nan 8.290 nan 0.000 0.562 63 V N 1.516 121.495 119.914 0.107 0.000 2.324 63 V HA -0.204 3.916 4.120 -0.000 0.000 0.250 63 V C 3.286 179.623 176.094 0.406 0.000 1.060 63 V CA 2.293 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 0.355 123.402 122.820 0.378 0.000 1.970 64 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 64 A C 2.281 180.266 177.584 0.669 0.000 1.170 64 A CA 1.423 53.830 52.037 0.617 0.000 0.645 64 A CB -0.468 18.820 19.000 0.480 0.000 0.816 64 A HN 0.669 nan 8.150 nan 0.000 0.447 65 S N -1.698 114.143 115.700 0.235 0.000 2.660 65 S HA 0.078 4.547 4.470 -0.000 0.000 0.223 65 S C 1.171 175.870 174.600 0.165 0.000 0.963 65 S CA 0.515 58.745 58.200 0.050 0.000 0.932 65 S CB -0.542 62.560 63.200 -0.162 0.000 0.775 65 S HN 0.495 nan 8.310 nan 0.000 0.531 66 F N 1.272 121.240 119.950 0.031 0.000 2.530 66 F HA 0.394 4.921 4.527 -0.000 0.000 0.292 66 F C 0.172 175.786 175.800 -0.311 0.000 1.109 66 F CA -0.603 57.258 58.000 -0.231 0.000 1.450 66 F CB 0.278 38.996 39.000 -0.469 0.000 1.114 66 F HN 0.081 nan 8.300 nan 0.000 0.560 67 Y N -0.440 120.037 120.300 0.296 0.000 2.432 67 Y HA 0.297 4.847 4.550 -0.000 0.000 0.322 67 Y C 1.638 177.580 175.900 0.069 0.000 1.246 67 Y CA -0.359 57.815 58.100 0.122 0.000 1.268 67 Y CB 1.071 39.532 38.460 0.001 0.000 1.276 67 Y HN -0.300 nan 8.280 nan 0.000 0.499 68 S N -0.312 115.497 115.700 0.180 0.000 2.486 68 S HA -0.108 4.362 4.470 -0.000 0.000 0.220 68 S C 1.393 176.088 174.600 0.159 0.000 1.011 68 S CA 0.176 58.459 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 1.433 121.714 120.300 -0.032 0.000 2.365 69 Y HA 0.165 4.715 4.550 -0.000 0.000 0.293 69 Y C -0.331 175.578 175.900 0.016 0.000 1.119 69 Y CA 0.208 58.283 58.100 -0.041 0.000 1.203 69 Y CB -0.078 38.302 38.460 -0.132 0.000 1.026 69 Y HN 0.076 nan 8.280 nan 0.000 0.549 70 Y N 3.152 123.408 120.300 -0.074 0.000 2.537 70 Y HA 0.197 4.747 4.550 -0.000 0.000 0.339 70 Y C 0.080 175.602 175.900 -0.631 0.000 1.066 70 Y CA -1.162 56.696 58.100 -0.403 0.000 1.357 70 Y CB -0.205 38.105 38.460 -0.250 0.000 1.175 70 Y HN 0.089 nan 8.280 nan 0.000 0.525 71 Q N 2.979 122.493 119.800 -0.476 0.000 2.235 71 Q HA 0.265 4.605 4.340 -0.000 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 -0.364 0.000 0.910 71 Q CB 0.875 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 0.063 120.082 119.950 0.114 0.000 2.688 72 F HA 0.156 4.683 4.527 -0.000 0.000 0.310 72 F C 0.488 176.313 175.800 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 0.243 nan 8.300 nan 0.000 0.557 73 V N -3.534 116.297 119.914 -0.138 0.000 3.040 73 V HA 0.686 4.806 4.120 -0.000 0.000 0.312 73 V C -2.791 172.729 176.094 -0.957 0.000 1.115 73 V CA -3.246 58.643 62.300 -0.685 0.000 0.998 73 V CB 1.667 33.257 31.823 -0.388 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 -0.996 0.000 0.773 74 P CB 0.278 31.617 31.700 -0.602 0.000 0.837 75 T N 1.258 115.701 114.554 -0.185 0.000 2.921 75 T HA 0.562 4.912 4.350 -0.000 0.000 0.297 75 T C 0.197 174.865 174.700 -0.053 0.000 1.013 75 T CA -0.514 61.497 62.100 -0.148 0.000 0.990 75 T CB 0.460 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 2.290 111.083 108.800 -0.011 0.000 2.794 76 G HA2 0.101 4.061 3.960 -0.000 0.000 0.249 76 G HA3 0.101 4.061 3.960 -0.000 0.000 0.249 76 G C 0.943 175.801 174.900 -0.070 0.000 1.236 76 G CA 0.165 45.251 45.100 -0.023 0.000 0.880 76 G HN 0.911 nan 8.290 nan 0.000 0.586 77 K N -1.010 119.260 120.400 -0.217 0.000 2.063 77 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 77 K C -0.086 176.236 176.600 -0.464 0.000 1.048 77 K CA 1.099 57.131 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 0.576 120.882 120.300 0.009 0.000 2.712 78 Y HA 0.190 4.740 4.550 -0.000 0.000 0.328 78 Y C -0.952 175.106 175.900 0.264 0.000 0.995 78 Y CA -1.339 56.841 58.100 0.133 0.000 1.283 78 Y CB 0.603 39.155 38.460 0.152 0.000 1.092 78 Y HN 0.069 nan 8.280 nan 0.000 0.519 79 H N 3.957 123.171 119.070 0.240 0.000 3.004 79 H HA 0.319 4.875 4.556 -0.000 0.000 0.267 79 H C -0.733 174.721 175.328 0.209 0.000 1.165 79 H CA -0.422 55.742 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 5.952 127.150 121.223 -0.041 0.000 2.407 80 L HA 0.162 4.501 4.340 -0.000 0.000 0.282 80 L C 0.146 176.911 176.870 -0.175 0.000 1.110 80 L CA -0.101 54.700 54.840 -0.066 0.000 0.863 80 L CB 0.289 42.326 42.059 -0.038 0.000 1.207 80 L HN 0.578 nan 8.230 nan 0.000 0.454 81 Q N 3.511 123.248 119.800 -0.104 0.000 2.331 81 Q HA 0.433 4.773 4.340 -0.000 0.000 0.257 81 Q C -0.803 175.247 176.000 0.084 0.000 0.957 81 Q CA -0.574 55.217 55.803 -0.019 0.000 0.923 81 Q CB 2.536 31.288 28.738 0.023 0.000 1.212 81 Q HN 0.385 nan 8.270 nan 0.000 0.443 82 V N 2.466 122.474 119.914 0.156 0.000 2.394 82 V HA 0.113 4.233 4.120 -0.000 0.000 0.282 82 V C -0.049 176.078 176.094 0.056 0.000 1.031 82 V CA -0.874 61.524 62.300 0.163 0.000 0.881 82 V CB 1.586 33.648 31.823 0.400 0.000 0.982 82 V HN 0.940 nan 8.190 nan 0.000 0.451 83 C N 5.277 124.586 119.300 0.015 0.000 2.627 83 C HA 0.546 5.006 4.460 -0.000 0.000 0.404 83 C C 1.418 176.381 174.990 -0.046 0.000 1.340 83 C CA 0.271 59.268 59.018 -0.035 0.000 1.758 83 C CB -0.307 27.390 27.740 -0.072 0.000 2.501 83 C HN 1.037 nan 8.230 nan 0.000 0.588 84 A N 4.358 127.130 122.820 -0.080 0.000 2.229 84 A HA 0.247 4.567 4.320 -0.000 0.000 0.211 84 A C 1.027 178.563 177.584 -0.079 0.000 1.193 84 A CA 0.191 52.166 52.037 -0.104 0.000 0.879 84 A CB -0.470 18.417 19.000 -0.189 0.000 0.911 84 A HN 0.810 nan 8.150 nan 0.000 0.492 85 T N 1.444 115.958 114.554 -0.067 0.000 2.934 85 T HA 0.176 4.526 4.350 -0.000 0.000 0.306 85 T C 1.388 176.062 174.700 -0.042 0.000 1.042 85 T CA 0.462 62.531 62.100 -0.053 0.000 1.145 85 T CB 0.672 69.513 68.868 -0.046 0.000 0.982 85 T HN 0.421 nan 8.240 nan 0.000 0.544 86 L N 3.508 124.709 121.223 -0.035 0.000 2.318 86 L HA -0.353 3.987 4.340 -0.000 0.000 0.240 86 L C 2.509 179.366 176.870 -0.022 0.000 1.135 86 L CA 2.836 57.660 54.840 -0.026 0.000 0.850 86 L CB -1.448 40.598 42.059 -0.021 0.000 0.970 86 L HN 0.746 nan 8.230 nan 0.000 0.442 87 S N -2.173 113.515 115.700 -0.021 0.000 2.374 87 S HA -0.242 4.227 4.470 -0.000 0.000 0.227 87 S C 1.931 176.518 174.600 -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 62.546 63.200 -0.014 0.000 0.861 87 S HN 0.720 nan 8.310 nan 0.000 0.456 88 C N 0.959 120.240 119.300 -0.032 0.000 2.450 88 C HA 0.064 4.524 4.460 -0.000 0.000 0.279 88 C C 2.572 177.551 174.990 -0.020 0.000 1.335 88 C CA 0.776 59.773 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 0.815 121.203 120.400 -0.020 0.000 2.044 89 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 89 K C 1.414 178.010 176.600 -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 4.354 4.340 -0.000 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 -1.476 121.343 122.820 -0.002 0.000 2.167 91 A HA 0.581 4.900 4.320 -0.000 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 0.281 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 -1.939 106.865 108.800 0.007 0.000 2.321 92 G HA2 0.165 4.125 3.960 -0.000 0.000 0.174 92 G HA3 0.165 4.125 3.960 -0.000 0.000 0.174 92 G C 1.143 176.063 174.900 0.034 0.000 1.008 92 G CA 0.783 45.892 45.100 0.016 0.000 0.739 92 G HN 1.114 nan 8.290 nan 0.000 0.502 93 A N 0.910 123.747 122.820 0.029 0.000 1.881 93 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 93 A C 2.160 179.803 177.584 0.097 0.000 1.215 93 A CA 2.466 54.534 52.037 0.052 0.000 0.648 93 A CB -0.428 18.582 19.000 0.017 0.000 0.832 93 A HN 0.419 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 4.131 4.350 -0.000 0.000 0.197 94 E C 1.930 178.621 176.600 0.151 0.000 1.004 94 E CA 1.563 58.021 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 0.578 120.839 120.200 0.101 0.000 2.049 95 E HA -0.219 4.131 4.350 -0.000 0.000 0.198 95 E C 2.243 178.926 176.600 0.138 0.000 1.007 95 E CA 1.307 57.765 56.400 0.097 0.000 0.809 95 E CB -0.337 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 0.863 122.168 121.223 0.137 0.000 2.079 96 L HA -0.173 4.167 4.340 -0.000 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 41.393 42.059 0.119 0.000 0.896 96 L HN 0.333 nan 8.230 nan 0.000 0.433 97 W N 0.895 122.209 121.300 0.023 0.000 2.381 97 W HA -0.199 4.461 4.660 -0.000 0.000 0.301 97 W C 1.871 178.395 176.519 0.007 0.000 1.205 97 W CA 1.836 59.181 57.345 -0.000 0.000 1.285 97 W CB -0.144 29.312 29.460 -0.007 0.000 1.133 97 W HN 0.336 nan 8.180 nan 0.000 0.521 98 D N -0.460 120.057 120.400 0.194 0.000 2.117 98 D HA -0.226 4.414 4.640 -0.000 0.000 0.197 98 D C 1.758 178.075 176.300 0.028 0.000 0.987 98 D CA 1.583 55.648 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 0.199 nan 8.370 nan 0.000 0.460 99 Y N 1.728 121.986 120.300 -0.071 0.000 2.109 99 Y HA -0.178 4.371 4.550 -0.000 0.000 0.285 99 Y C 2.293 178.093 175.900 -0.167 0.000 1.131 99 Y CA 0.935 58.978 58.100 -0.096 0.000 1.121 99 Y CB -0.852 37.567 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 -0.279 4.061 4.340 -0.000 0.000 0.216 100 L C 2.291 178.816 176.870 -0.575 0.000 1.074 100 L CA 2.904 57.395 54.840 -0.581 0.000 0.763 100 L CB -1.325 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 -1.118 113.068 114.554 -0.614 0.000 2.821 101 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 101 T C 1.782 176.292 174.700 -0.317 0.000 1.046 101 T CA 1.519 63.294 62.100 -0.540 0.000 1.139 101 T CB -0.168 68.306 68.868 -0.657 0.000 0.871 101 T HN 0.494 nan 8.240 nan 0.000 0.454 102 E N -0.001 120.041 120.200 -0.262 0.000 2.216 102 E HA -0.089 4.261 4.350 -0.000 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 2.770 103 T HA -0.023 4.327 4.350 -0.000 0.000 0.263 103 T C 1.772 176.333 174.700 -0.232 0.000 1.039 103 T CA 0.801 62.712 62.100 -0.315 0.000 1.142 103 T CB -0.013 68.507 68.868 -0.580 0.000 0.868 103 T HN 0.140 nan 8.240 nan 0.000 0.435 104 L N 0.205 121.265 121.223 -0.272 0.000 2.240 104 L HA 0.218 4.558 4.340 -0.000 0.000 0.211 104 L C 1.906 178.705 176.870 -0.118 0.000 1.106 104 L CA 0.598 55.325 54.840 -0.188 0.000 0.793 104 L CB -0.624 41.288 42.059 -0.245 0.000 0.927 104 L HN 0.505 nan 8.230 nan 0.000 0.446 105 G N 1.405 110.124 108.800 -0.135 0.000 2.198 105 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.257 105 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.257 105 G C -0.008 174.851 174.900 -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 -0.255 120.258 120.570 -0.093 0.000 2.603 106 I HA 0.731 4.901 4.170 -0.000 0.000 0.300 106 I C 1.002 177.089 176.117 -0.049 0.000 1.017 106 I CA -0.771 60.496 61.300 -0.055 0.000 1.098 106 I CB 1.945 39.921 38.000 -0.040 0.000 1.279 106 I HN 0.134 nan 8.210 nan 0.000 0.437 107 G N 3.254 112.062 108.800 0.013 0.000 2.557 107 G HA2 0.478 4.437 3.960 -0.000 0.000 0.302 107 G HA3 0.478 4.437 3.960 -0.000 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 1.798 179.175 177.300 0.128 0.000 1.163 108 P CA 1.882 65.105 63.100 0.205 0.000 0.883 108 P CB -0.093 31.722 31.700 0.191 0.000 0.788 109 G N -0.557 108.288 108.800 0.075 0.000 2.744 109 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.211 109 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.211 109 G C 0.598 175.496 174.900 -0.003 0.000 1.143 109 G CA 0.138 45.253 45.100 0.025 0.000 0.788 109 G HN 0.358 nan 8.290 nan 0.000 0.534 110 E N -1.340 118.871 120.200 0.017 0.000 2.302 110 E HA 0.610 4.960 4.350 -0.000 0.000 0.255 110 E C -1.143 175.463 176.600 0.010 0.000 1.099 110 E CA -0.834 55.566 56.400 -0.000 0.000 0.929 110 E CB 2.472 32.175 29.700 0.005 0.000 1.203 110 E HN -0.051 nan 8.360 nan 0.000 0.459 111 V N 0.184 120.100 119.914 0.003 0.000 2.888 111 V HA 0.238 4.357 4.120 -0.000 0.000 0.309 111 V C -0.326 175.785 176.094 0.029 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 7.449 122.044 114.554 0.068 0.000 2.908 112 T HA 0.168 4.518 4.350 -0.000 0.000 0.325 112 T C -1.269 173.449 174.700 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 69.981 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 0.809 178.107 177.300 -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 -1.022 119.379 120.400 0.002 0.000 2.363 114 D HA 0.031 4.671 4.640 -0.000 0.000 0.226 114 D C 1.289 177.556 176.300 -0.055 0.000 1.020 114 D CA 0.842 54.829 54.000 -0.021 0.000 0.892 114 D CB -0.768 40.024 40.800 -0.013 0.000 0.900 114 D HN 0.251 nan 8.370 nan 0.000 0.531 115 G N 1.766 110.537 108.800 -0.047 0.000 2.246 115 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.273 115 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.273 115 G C 0.555 175.376 174.900 -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 -4.802 116.306 121.223 -0.191 0.000 3.520 116 L HA 0.756 5.096 4.340 -0.000 0.000 0.323 116 L C -0.480 176.142 176.870 -0.414 0.000 1.246 116 L CA -0.681 53.932 54.840 -0.377 0.000 1.085 116 L CB 0.402 42.142 42.059 -0.532 0.000 1.477 116 L HN -0.010 nan 8.230 nan 0.000 0.624 117 F N 0.986 120.967 119.950 0.052 0.000 2.828 117 F HA 0.605 5.131 4.527 -0.000 0.000 0.355 117 F C -0.037 175.800 175.800 0.062 0.000 1.200 117 F CA -0.807 57.235 58.000 0.070 0.000 1.062 117 F CB 1.889 40.907 39.000 0.030 0.000 1.351 117 F HN -0.102 nan 8.300 nan 0.000 0.504 118 S N 2.088 117.999 115.700 0.352 0.000 2.593 118 S HA 0.881 5.351 4.470 -0.000 0.000 0.297 118 S C -0.552 174.222 174.600 0.289 0.000 1.112 118 S CA -0.761 57.644 58.200 0.340 0.000 1.043 118 S CB 2.220 65.698 63.200 0.464 0.000 1.054 118 S HN 0.359 nan 8.310 nan 0.000 0.516 119 V N 0.606 120.647 119.914 0.211 0.000 2.823 119 V HA 0.827 4.947 4.120 -0.000 0.000 0.312 119 V C -0.878 175.400 176.094 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 1.472 121.463 119.800 0.318 0.000 2.327 120 Q HA 0.444 4.784 4.340 -0.000 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 0.298 0.000 0.885 120 Q CB 2.585 31.454 28.738 0.219 0.000 1.379 120 Q HN 0.866 nan 8.270 nan 0.000 0.408 121 K N 2.152 122.478 120.400 -0.124 0.000 2.249 121 K HA 0.495 4.815 4.320 -0.000 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 0.936 120.814 119.914 -0.061 0.000 3.164 122 V HA 0.349 4.469 4.120 -0.000 0.000 0.313 122 V C -0.073 175.999 176.094 -0.037 0.000 1.188 122 V CA -1.143 61.147 62.300 -0.016 0.000 1.058 122 V CB 1.783 33.633 31.823 0.045 0.000 1.110 122 V HN 0.616 nan 8.190 nan 0.000 0.453 123 E N -0.588 119.602 120.200 -0.017 0.000 2.561 123 E HA 0.266 4.616 4.350 -0.000 0.000 0.254 123 E C -0.081 176.504 176.600 -0.026 0.000 1.213 123 E CA -0.844 55.540 56.400 -0.028 0.000 0.995 123 E CB 0.614 30.303 29.700 -0.018 0.000 1.233 123 E HN 0.794 nan 8.360 nan 0.000 0.556 124 C N 1.454 120.735 119.300 -0.031 0.000 2.419 124 C HA -0.042 4.418 4.460 -0.000 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 0.508 nan 8.230 nan 0.000 0.608 125 L N 5.388 126.545 121.223 -0.110 0.000 2.492 125 L HA 0.197 4.537 4.340 -0.000 0.000 0.223 125 L C 1.981 178.771 176.870 -0.134 0.000 1.132 125 L CA 0.923 55.668 54.840 -0.157 0.000 0.850 125 L CB -0.648 41.123 42.059 -0.479 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 -0.243 3.716 3.960 -0.000 0.000 0.263 126 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.263 126 G C 0.256 175.140 174.900 -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 -0.000 0.000 0.161 127 S C 1.195 175.710 174.600 -0.141 0.000 1.383 127 S CA 0.294 58.444 58.200 -0.083 0.000 1.248 127 S CB -0.046 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 1.905 121.218 119.300 0.023 0.000 2.446 128 C HA -0.005 4.455 4.460 -0.000 0.000 0.279 128 C C 2.649 177.637 174.990 -0.003 0.000 1.366 128 C CA 0.834 59.845 59.018 -0.011 0.000 1.763 128 C CB -1.493 26.264 27.740 0.027 0.000 1.929 128 C HN 0.949 nan 8.230 nan 0.000 0.509 129 H N 1.155 120.208 119.070 -0.028 0.000 2.559 129 H HA -0.027 4.529 4.556 -0.000 0.000 0.273 129 H C 0.756 176.092 175.328 0.013 0.000 1.000 129 H CA 1.401 57.455 56.048 0.009 0.000 1.195 129 H CB -0.828 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 -1.387 112.842 114.554 -0.543 0.000 3.393 130 T HA 0.724 5.074 4.350 -0.000 0.000 0.255 130 T C 0.306 174.839 174.700 -0.279 0.000 1.008 130 T CA -0.273 61.537 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 2.752 125.478 122.820 -0.156 0.000 2.286 131 A HA 0.789 5.109 4.320 -0.000 0.000 0.286 131 A C -2.278 175.267 177.584 -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 0.431 nan 8.150 nan 0.000 0.490 132 P HA 0.381 nan 4.420 nan 0.000 0.278 132 P C -0.831 176.428 177.300 -0.069 0.000 1.238 132 P CA -0.115 62.958 63.100 -0.046 0.000 0.794 132 P CB 1.190 32.885 31.700 -0.009 0.000 0.955 133 V N 3.949 123.810 119.914 -0.088 0.000 2.667 133 V HA 0.493 4.613 4.120 -0.000 0.000 0.308 133 V C 0.421 176.480 176.094 -0.058 0.000 1.048 133 V CA -0.729 61.499 62.300 -0.120 0.000 0.928 133 V CB 1.780 33.452 31.823 -0.251 0.000 1.004 133 V HN 0.429 nan 8.190 nan 0.000 0.444 134 I N 3.226 123.791 120.570 -0.009 0.000 2.571 134 I HA 0.397 4.567 4.170 -0.000 0.000 0.289 134 I C -0.733 175.477 176.117 0.155 0.000 1.115 134 I CA -0.417 60.918 61.300 0.058 0.000 1.045 134 I CB 2.148 40.175 38.000 0.045 0.000 1.238 134 I HN 0.649 nan 8.210 nan 0.000 0.424 135 Q N 5.349 125.272 119.800 0.205 0.000 2.325 135 Q HA 0.448 4.788 4.340 -0.000 0.000 0.262 135 Q C -0.480 175.617 176.000 0.161 0.000 0.968 135 Q CA -0.563 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 4.077 124.074 119.914 0.139 0.000 2.275 136 V HA -0.159 3.961 4.120 -0.000 0.000 0.215 136 V C 1.215 177.428 176.094 0.199 0.000 1.008 136 V CA 1.338 63.729 62.300 0.152 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 0.002 118.831 118.700 0.215 0.000 2.523 137 N HA 0.030 4.770 4.740 -0.000 0.000 0.209 137 N C 0.834 176.523 175.510 0.298 0.000 1.039 137 N CA 1.445 54.653 53.050 0.264 0.000 1.002 137 N CB 0.148 38.779 38.487 0.240 0.000 1.270 137 N HN 0.798 nan 8.380 nan 0.000 0.481 138 D N -0.176 120.343 120.400 0.198 0.000 2.704 138 D HA 0.023 4.663 4.640 -0.000 0.000 0.291 138 D C -0.759 175.553 176.300 0.019 0.000 1.610 138 D CA -0.011 54.064 54.000 0.125 0.000 0.807 138 D CB 0.293 41.199 40.800 0.178 0.000 1.233 138 D HN 0.291 nan 8.370 nan 0.000 0.445 139 E N 0.909 121.121 120.200 0.019 0.000 2.312 139 E HA 0.481 4.831 4.350 -0.000 0.000 0.267 139 E C -2.820 173.732 176.600 -0.079 0.000 0.894 139 E CA -2.121 54.264 56.400 -0.026 0.000 0.773 139 E CB 1.171 30.884 29.700 0.022 0.000 1.241 139 E HN -0.261 nan 8.360 nan 0.000 0.432 140 P HA -0.217 nan 4.420 nan 0.000 0.266 140 P C -0.898 176.349 177.300 -0.089 0.000 1.126 140 P CA 1.047 64.051 63.100 -0.159 0.000 0.751 140 P CB -0.116 31.554 31.700 -0.049 0.000 0.719 141 Y N 0.691 121.000 120.300 0.014 0.000 2.709 141 Y HA 0.061 4.611 4.550 -0.000 0.000 0.348 141 Y C 1.309 177.208 175.900 -0.002 0.000 1.267 141 Y CA -0.020 58.083 58.100 0.006 0.000 1.486 141 Y CB 0.011 38.465 38.460 -0.010 0.000 1.356 141 Y HN 0.053 nan 8.280 nan 0.000 0.639 142 V N 3.257 123.272 119.914 0.168 0.000 2.270 142 V HA 0.165 4.285 4.120 -0.000 0.000 0.263 142 V C -0.108 176.009 176.094 0.038 0.000 1.066 142 V CA -0.817 61.529 62.300 0.077 0.000 0.857 142 V CB -0.497 31.354 31.823 0.047 0.000 1.099 142 V HN 0.692 nan 8.190 nan 0.000 0.476 143 E N 2.187 122.393 120.200 0.011 0.000 2.349 143 E HA 0.354 4.704 4.350 -0.000 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 0.814 30.444 29.700 -0.117 0.000 1.036 143 E HN 0.827 nan 8.360 nan 0.000 0.413 144 c N 0.640 119.162 118.600 -0.130 0.000 4.354 144 c HA -0.111 4.459 4.570 -0.000 0.000 0.307 144 c C 0.456 174.515 174.090 -0.051 0.000 1.318 144 c CA -0.674 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 0.481 nan 8.230 nan 0.000 0.723 145 V N 2.058 121.950 119.914 -0.036 0.000 2.302 145 V HA 0.311 4.431 4.120 -0.000 0.000 0.244 145 V C 1.477 177.570 176.094 -0.003 0.000 1.160 145 V CA 1.385 63.678 62.300 -0.011 0.000 1.127 145 V CB 0.026 31.848 31.823 -0.001 0.000 1.253 145 V HN 0.830 nan 8.190 nan 0.000 0.496 146 T N 2.331 116.884 114.554 -0.003 0.000 2.754 146 T HA 0.152 4.502 4.350 -0.000 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 0.806 69.673 68.868 -0.001 0.000 1.027 146 T HN 0.545 nan 8.240 nan 0.000 0.529 147 R N 0.310 120.795 120.500 -0.024 0.000 2.127 147 R HA -0.052 4.287 4.340 -0.000 0.000 0.238 147 R C 2.337 178.619 176.300 -0.029 0.000 1.134 147 R CA 1.527 57.596 56.100 -0.052 0.000 0.975 147 R CB -0.822 29.401 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 4.307 4.320 -0.000 0.000 0.212 148 A C 2.065 179.652 177.584 0.006 0.000 1.198 148 A CA 0.595 52.627 52.037 -0.008 0.000 0.628 148 A CB -0.336 18.657 19.000 -0.011 0.000 0.847 148 A HN 0.256 nan 8.150 nan 0.000 0.449 149 R N -0.417 120.086 120.500 0.004 0.000 2.103 149 R HA -0.137 4.203 4.340 -0.000 0.000 0.242 149 R C 2.118 178.423 176.300 0.008 0.000 1.142 149 R CA 1.553 57.656 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 1.132 122.365 121.223 0.017 0.000 1.976 150 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 150 L C 1.599 178.482 176.870 0.021 0.000 1.071 150 L CA 2.066 56.919 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 -0.000 0.000 0.197 151 E C 2.108 178.720 176.600 0.020 0.000 0.997 151 E CA 1.339 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 1.461 124.290 122.820 0.015 0.000 1.872 152 A HA -0.124 4.195 4.320 -0.000 0.000 0.214 152 A C 2.135 179.719 177.584 0.000 0.000 1.187 152 A CA 0.706 52.749 52.037 0.009 0.000 0.614 152 A CB -0.565 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 4.141 4.340 -0.000 0.000 0.212 153 L C 2.390 179.247 176.870 -0.021 0.000 1.073 153 L CA 2.041 56.868 54.840 -0.021 0.000 0.753 153 L CB -0.745 41.299 42.059 -0.024 0.000 0.890 153 L HN 0.458 nan 8.230 nan 0.000 0.432 154 L N -0.107 121.100 121.223 -0.027 0.000 1.989 154 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 154 L C 2.774 179.687 176.870 0.072 0.000 1.071 154 L CA 1.643 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 -0.425 122.420 122.820 0.042 0.000 2.014 155 A HA -0.030 4.289 4.320 -0.000 0.000 0.218 155 A C 2.289 179.897 177.584 0.040 0.000 1.163 155 A CA 1.226 53.295 52.037 0.053 0.000 0.652 155 A CB -0.952 18.070 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 -0.234 3.726 3.960 -0.000 0.000 0.216 156 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 156 G C 1.522 176.408 174.900 -0.023 0.000 1.200 156 G CA 1.170 46.266 45.100 -0.006 0.000 0.782 156 G HN 0.425 nan 8.290 nan 0.000 0.554 157 L N -0.437 120.748 121.223 -0.063 0.000 2.093 157 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 157 L C 2.996 179.879 176.870 0.021 0.000 1.085 157 L CA 0.811 55.544 54.840 -0.178 0.000 0.755 157 L CB -0.337 41.468 42.059 -0.423 0.000 0.904 157 L HN 0.157 nan 8.230 nan 0.000 0.435 158 R N 0.040 120.608 120.500 0.114 0.000 2.193 158 R HA -0.082 4.258 4.340 -0.000 0.000 0.229 158 R C 1.524 177.865 176.300 0.070 0.000 1.110 158 R CA 1.066 57.241 56.100 0.125 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 2.500 159 A HA 0.326 4.646 4.320 -0.000 0.000 0.267 159 A C 0.891 178.500 177.584 0.041 0.000 1.290 159 A CA 0.349 52.410 52.037 0.040 0.000 0.928 159 A CB 0.347 19.365 19.000 0.031 0.000 1.066 159 A HN 0.359 nan 8.150 nan 0.000 0.516 160 G N 0.097 108.934 108.800 0.062 0.000 2.153 160 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.252 160 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.252 160 G C 0.127 175.067 174.900 0.065 0.000 0.994 160 G CA 0.519 45.669 45.100 0.084 0.000 0.698 160 G HN 0.564 nan 8.290 nan 0.000 0.521 161 K N 0.983 121.403 120.400 0.033 0.000 2.383 161 K HA 0.246 4.566 4.320 -0.000 0.000 0.286 161 K C 1.244 177.856 176.600 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 3.467 123.991 120.500 0.040 0.000 2.538 162 R HA -0.052 4.288 4.340 -0.000 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 2.927 124.149 121.223 -0.001 0.000 2.043 163 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 163 L C 2.047 178.916 176.870 -0.002 0.000 1.075 163 L CA 2.075 56.896 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 4.086 4.350 -0.000 0.000 0.203 164 E C 0.332 176.940 176.600 0.015 0.000 1.046 164 E CA 1.210 57.620 56.400 0.018 0.000 0.871 164 E CB -0.486 29.228 29.700 0.023 0.000 0.790 164 E HN 0.869 nan 8.360 nan 0.000 0.545 165 E N 0.803 121.010 120.200 0.011 0.000 4.230 165 E HA 0.321 4.671 4.350 -0.000 0.000 0.218 165 E C -0.528 176.075 176.600 0.005 0.000 1.140 165 E CA -0.327 56.078 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 0.103 nan 8.360 nan 0.000 0.423 166 I N 1.739 122.308 120.570 -0.001 0.000 2.498 166 I HA 0.208 4.378 4.170 -0.000 0.000 0.301 166 I C 0.403 176.522 176.117 0.002 0.000 0.984 166 I CA -1.082 60.216 61.300 -0.004 0.000 1.204 166 I CB 1.536 39.525 38.000 -0.018 0.000 1.362 166 I HN 0.301 nan 8.210 nan 0.000 0.471 167 E N 6.415 126.617 120.200 0.004 0.000 2.146 167 E HA 0.498 4.848 4.350 -0.000 0.000 0.282 167 E C -1.441 175.163 176.600 0.007 0.000 0.989 167 E CA -0.615 55.789 56.400 0.007 0.000 0.799 167 E CB 1.301 31.006 29.700 0.008 0.000 1.088 167 E HN 0.475 nan 8.360 nan 0.000 0.397 168 L N 5.083 126.311 121.223 0.009 0.000 2.280 168 L HA 0.397 4.737 4.340 -0.000 0.000 0.287 168 L C -1.853 175.024 176.870 0.012 0.000 1.023 168 L CA -2.372 52.474 54.840 0.009 0.000 0.819 168 L CB 1.092 43.156 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 0.352 177.663 177.300 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 32.268 31.700 0.010 0.000 0.854 170 G N 1.433 110.245 108.800 0.021 0.000 2.855 170 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.352 170 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.352 170 G C -0.948 173.975 174.900 0.039 0.000 1.415 170 G CA -0.091 45.027 45.100 0.030 0.000 0.871 170 G HN 0.925 nan 8.290 nan 0.000 0.543 171 K N -1.901 118.534 120.400 0.059 0.000 2.375 171 K HA 0.735 5.055 4.320 -0.000 0.000 0.249 171 K C -1.120 175.545 176.600 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 2.527 121.176 118.600 0.082 0.000 2.432 172 c HA 0.595 5.165 4.570 -0.000 0.000 0.334 172 c C 0.800 174.947 174.090 0.096 0.000 1.155 172 c CA -0.173 56.181 56.329 0.041 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 2.715 111.650 108.800 0.225 0.000 2.647 173 G HA2 0.236 4.196 3.960 -0.000 0.000 0.271 173 G HA3 0.236 4.196 3.960 -0.000 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 -0.769 118.449 119.070 0.247 0.000 2.591 174 H HA 0.066 4.622 4.556 -0.000 0.000 0.333 174 H C 2.262 177.847 175.328 0.428 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 4.800 4.556 -0.000 0.000 0.265 175 H C -0.092 175.143 175.328 -0.154 0.000 0.964 175 H CA 0.608 56.581 56.048 -0.124 0.000 1.156 175 H CB -1.018 28.687 29.762 -0.094 0.000 1.411 175 H HN 0.107 nan 8.280 nan 0.000 0.558 176 V N -0.898 118.848 119.914 -0.280 0.000 2.876 176 V HA 0.572 4.692 4.120 -0.000 0.000 0.312 176 V C -1.157 175.034 176.094 0.162 0.000 1.085 176 V CA -1.172 61.020 62.300 -0.181 0.000 0.945 176 V CB 2.357 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 0.891 120.008 119.070 0.077 0.000 2.877 177 H HA 0.654 5.210 4.556 -0.000 0.000 0.347 177 H C -1.064 174.288 175.328 0.039 0.000 1.042 177 H CA -0.340 55.761 56.048 0.087 0.000 1.276 177 H CB 2.090 31.921 29.762 0.116 0.000 1.681 177 H HN 0.946 nan 8.280 nan 0.000 0.521 178 E N 4.241 124.181 120.200 -0.434 0.000 2.146 178 E HA 0.460 4.809 4.350 -0.000 0.000 0.282 178 E C -1.004 175.256 176.600 -0.567 0.000 0.989 178 E CA -0.688 55.486 56.400 -0.377 0.000 0.799 178 E CB 0.842 30.444 29.700 -0.162 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 0.452 4.572 4.120 -0.000 0.000 0.301 179 V C 0.209 176.236 176.094 -0.113 0.000 1.057 179 V CA -0.382 61.783 62.300 -0.226 0.000 1.006 179 V CB 1.555 33.308 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 4.350 4.350 -0.000 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