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 1vwa_1_D DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK V 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.734 177.584 0.250 0.000 1.274 13 A CA 0.000 52.226 52.037 0.315 0.000 0.836 13 A CB 0.000 19.102 19.000 0.171 0.000 0.831 14 E N 2.868 123.173 120.200 0.176 0.000 2.840 14 E HA -0.580 nan 4.350 nan 0.000 0.219 14 E C 1.482 178.017 176.600 -0.108 0.000 0.850 14 E CA 2.723 59.166 56.400 0.073 0.000 1.211 14 E CB -0.288 29.480 29.700 0.113 0.000 1.288 14 E HN 0.796 9.277 8.360 0.202 0.000 0.485 15 A N -0.993 121.790 122.820 -0.063 0.000 2.225 15 A HA -0.124 nan 4.320 nan 0.000 0.215 15 A C 2.160 179.652 177.584 -0.153 0.000 1.164 15 A CA 1.608 53.573 52.037 -0.120 0.000 0.710 15 A CB -0.836 18.133 19.000 -0.052 0.000 0.780 15 A HN 0.198 8.349 8.150 0.002 0.000 0.473 16 G N -1.287 107.438 108.800 -0.125 0.000 2.535 16 G HA2 -0.306 nan 3.960 nan 0.000 0.218 16 G HA3 -0.306 nan 3.960 nan 0.000 0.218 16 G C 0.710 175.531 174.900 -0.133 0.000 1.122 16 G CA 1.363 46.432 45.100 -0.051 0.000 0.769 16 G HN 0.184 8.348 8.290 -0.085 0.075 0.549 17 I N 0.036 120.341 120.570 -0.442 0.000 2.394 17 I HA -0.359 nan 4.170 nan 0.000 0.251 17 I C 0.066 176.111 176.117 -0.120 0.000 1.136 17 I CA 2.681 63.758 61.300 -0.371 0.000 1.425 17 I CB -0.052 37.522 38.000 -0.709 0.000 1.079 17 I HN -0.621 7.199 8.210 -0.557 0.056 0.425 18 T N 2.137 116.573 114.554 -0.198 0.000 2.888 18 T HA -0.066 nan 4.350 nan 0.000 0.301 18 T C -0.447 174.150 174.700 -0.172 0.000 1.001 18 T CA 2.354 64.342 62.100 -0.187 0.000 1.147 18 T CB -0.343 68.421 68.868 -0.174 0.000 0.931 18 T HN -0.405 7.568 8.240 -0.224 0.132 0.541 19 G N 4.681 113.345 108.800 -0.227 0.000 2.352 19 G HA2 -0.147 nan 3.960 nan 0.000 0.283 19 G HA3 -0.147 nan 3.960 nan 0.000 0.283 19 G C -3.193 171.463 174.900 -0.406 0.000 1.308 19 G CA 0.515 45.415 45.100 -0.334 0.000 0.892 19 G HN -0.040 8.104 8.290 -0.244 0.000 0.504 20 T N 1.696 115.946 114.554 -0.506 0.000 2.771 20 T HA 0.587 nan 4.350 nan 0.000 0.281 20 T C -1.066 173.226 174.700 -0.681 0.000 0.982 20 T CA -0.093 61.700 62.100 -0.511 0.000 0.978 20 T CB 0.762 69.389 68.868 -0.402 0.000 0.930 20 T HN -0.034 7.914 8.240 -0.487 0.000 0.447 21 W N 5.648 126.653 121.300 -0.492 0.000 2.761 21 W HA 0.378 nan 4.660 nan 0.000 0.340 21 W C -1.527 174.823 176.519 -0.282 0.000 1.072 21 W CA -1.810 55.395 57.345 -0.234 0.000 1.215 21 W CB 3.354 32.838 29.460 0.041 0.000 1.420 21 W HN 0.946 8.977 8.180 -0.248 0.000 0.519 22 Y N -0.279 120.330 120.300 0.516 0.000 2.409 22 Y HA 0.410 nan 4.550 nan 0.000 0.343 22 Y C -1.084 175.004 175.900 0.314 0.000 0.973 22 Y CA -1.525 56.782 58.100 0.344 0.000 1.064 22 Y CB 2.346 40.911 38.460 0.176 0.000 1.207 22 Y HN 0.946 9.595 8.280 0.615 0.000 0.452 23 N N 2.611 121.455 118.700 0.240 0.000 2.476 23 N HA 0.387 nan 4.740 nan 0.000 0.287 23 N C 1.646 177.164 175.510 0.014 0.000 1.262 23 N CA -1.728 51.223 53.050 -0.165 0.000 0.980 23 N CB 0.939 39.100 38.487 -0.543 0.000 1.163 23 N HN 0.077 8.625 8.380 0.280 0.000 0.592 24 Q N -1.469 118.312 119.800 -0.030 0.000 2.541 24 Q HA -0.101 nan 4.340 nan 0.000 0.215 24 Q C 0.083 176.101 176.000 0.030 0.000 0.977 24 Q CA 2.192 58.007 55.803 0.020 0.000 0.934 24 Q CB -0.860 27.888 28.738 0.017 0.000 0.988 24 Q HN 0.352 8.558 8.270 -0.106 0.000 0.521 25 L N -3.463 117.783 121.223 0.039 0.000 2.959 25 L HA 0.337 nan 4.340 nan 0.000 0.259 25 L C 0.030 176.938 176.870 0.064 0.000 1.185 25 L CA -0.653 54.216 54.840 0.047 0.000 0.998 25 L CB 0.100 42.190 42.059 0.051 0.000 1.337 25 L HN -0.614 7.857 8.230 0.036 -0.219 0.555 26 G N -1.819 107.033 108.800 0.087 0.000 2.157 26 G HA2 -0.399 nan 3.960 nan 0.000 0.248 26 G HA3 -0.399 nan 3.960 nan 0.000 0.248 26 G C -0.223 174.765 174.900 0.147 0.000 0.979 26 G CA 0.077 45.242 45.100 0.109 0.000 0.650 26 G HN -0.391 7.992 8.290 0.092 -0.039 0.529 27 S N 2.245 118.029 115.700 0.139 0.000 2.580 27 S HA 0.267 nan 4.470 nan 0.000 0.274 27 S C -0.716 173.913 174.600 0.048 0.000 1.329 27 S CA 1.227 59.467 58.200 0.066 0.000 1.036 27 S CB 1.007 64.273 63.200 0.110 0.000 0.919 27 S HN -0.267 8.425 8.310 0.138 -0.299 0.515 28 T N 4.622 119.105 114.554 -0.118 0.000 2.856 28 T HA 0.752 nan 4.350 nan 0.000 0.283 28 T C -2.040 172.513 174.700 -0.244 0.000 1.008 28 T CA -0.752 61.276 62.100 -0.121 0.000 0.997 28 T CB 1.850 70.676 68.868 -0.070 0.000 0.992 28 T HN 0.784 8.912 8.240 -0.186 0.000 0.454 29 F N 6.183 125.940 119.950 -0.321 0.000 2.553 29 F HA 0.766 nan 4.527 nan 0.000 0.335 29 F C -2.918 172.740 175.800 -0.236 0.000 1.148 29 F CA -2.463 55.349 58.000 -0.313 0.000 0.963 29 F CB 2.611 41.376 39.000 -0.392 0.000 1.217 29 F HN 0.973 9.234 8.300 -0.066 0.000 0.441 30 I N 8.818 129.122 120.570 -0.442 0.000 2.339 30 I HA 0.645 nan 4.170 nan 0.000 0.290 30 I C -1.732 174.034 176.117 -0.586 0.000 0.994 30 I CA -0.866 60.157 61.300 -0.462 0.000 1.191 30 I CB 1.221 39.066 38.000 -0.259 0.000 1.343 30 I HN 0.514 8.571 8.210 -0.256 0.000 0.458 31 V N 3.081 122.607 119.914 -0.647 0.000 2.876 31 V HA 0.769 nan 4.120 nan 0.000 0.312 31 V C -1.279 174.603 176.094 -0.352 0.000 1.085 31 V CA -2.599 59.359 62.300 -0.570 0.000 0.945 31 V CB 2.933 34.303 31.823 -0.755 0.000 1.017 31 V HN 0.499 8.356 8.190 -0.555 0.000 0.428 32 T N 5.660 120.055 114.554 -0.266 0.000 2.779 32 T HA 0.579 nan 4.350 nan 0.000 0.280 32 T C -1.575 173.020 174.700 -0.176 0.000 0.987 32 T CA -1.073 60.914 62.100 -0.188 0.000 0.966 32 T CB 1.432 70.224 68.868 -0.128 0.000 0.933 32 T HN 0.772 8.859 8.240 -0.254 0.000 0.442 33 A N 7.316 130.025 122.820 -0.185 0.000 2.249 33 A HA 0.691 nan 4.320 nan 0.000 0.314 33 A C -0.723 176.869 177.584 0.012 0.000 1.290 33 A CA -1.797 50.142 52.037 -0.162 0.000 0.893 33 A CB 1.090 19.814 19.000 -0.459 0.000 1.165 33 A HN 0.168 8.202 8.150 -0.193 0.000 0.530 34 G N 1.439 110.310 108.800 0.118 0.000 2.539 34 G HA2 0.061 nan 3.960 nan 0.000 0.258 34 G HA3 0.061 nan 3.960 nan 0.000 0.258 34 G C 0.334 175.321 174.900 0.145 0.000 1.202 34 G CA -0.852 44.305 45.100 0.095 0.000 0.851 34 G HN 0.221 8.597 8.290 0.144 0.000 0.556 35 A N 1.519 124.385 122.820 0.078 0.000 1.978 35 A HA -0.181 nan 4.320 nan 0.000 0.220 35 A C 0.727 178.326 177.584 0.025 0.000 1.170 35 A CA 2.759 54.837 52.037 0.068 0.000 0.636 35 A CB -0.444 18.575 19.000 0.031 0.000 0.810 35 A HN 0.467 8.645 8.150 0.047 0.000 0.448 36 D N -3.397 117.000 120.400 -0.006 0.000 2.342 36 D HA 0.035 nan 4.640 nan 0.000 0.221 36 D C -0.263 175.949 176.300 -0.147 0.000 1.101 36 D CA -0.626 53.337 54.000 -0.062 0.000 0.837 36 D CB 0.235 41.015 40.800 -0.034 0.000 0.938 36 D HN -0.229 8.115 8.370 0.015 0.035 0.508 37 G N -1.693 106.966 108.800 -0.235 0.000 2.154 37 G HA2 -0.319 nan 3.960 nan 0.000 0.186 37 G HA3 -0.319 nan 3.960 nan 0.000 0.186 37 G C -2.165 172.679 174.900 -0.092 0.000 1.000 37 G CA -0.087 44.730 45.100 -0.471 0.000 0.664 37 G HN -0.466 7.695 8.290 -0.107 0.065 0.513 38 A N -1.465 121.415 122.820 0.100 0.000 2.295 38 A HA 0.824 nan 4.320 nan 0.000 0.318 38 A C -2.044 175.657 177.584 0.195 0.000 1.134 38 A CA -1.200 50.912 52.037 0.125 0.000 0.827 38 A CB 1.918 20.956 19.000 0.063 0.000 1.136 38 A HN -0.602 7.615 8.150 0.111 0.000 0.493 39 L N 1.238 122.539 121.223 0.129 0.000 2.381 39 L HA 0.667 nan 4.340 nan 0.000 0.274 39 L C -1.554 175.310 176.870 -0.010 0.000 0.988 39 L CA -0.739 54.125 54.840 0.039 0.000 0.824 39 L CB 3.354 45.445 42.059 0.054 0.000 1.263 39 L HN -0.183 8.115 8.230 0.114 0.000 0.410 40 T N 1.448 115.959 114.554 -0.072 0.000 2.909 40 T HA 0.769 nan 4.350 nan 0.000 0.299 40 T C -1.595 173.032 174.700 -0.121 0.000 1.073 40 T CA -2.018 60.044 62.100 -0.064 0.000 0.999 40 T CB 3.457 72.301 68.868 -0.040 0.000 1.098 40 T HN 0.614 8.786 8.240 -0.113 0.000 0.477 41 G N 1.064 109.808 108.800 -0.093 0.000 2.399 41 G HA2 0.418 nan 3.960 nan 0.000 0.256 41 G HA3 0.418 nan 3.960 nan 0.000 0.256 41 G C -2.773 172.100 174.900 -0.045 0.000 1.236 41 G CA 1.189 46.218 45.100 -0.119 0.000 0.914 41 G HN -0.339 7.921 8.290 -0.050 0.000 0.482 42 T N -2.907 111.624 114.554 -0.038 0.000 2.906 42 T HA 0.903 nan 4.350 nan 0.000 0.295 42 T C -2.607 172.190 174.700 0.161 0.000 1.061 42 T CA -2.129 60.010 62.100 0.065 0.000 1.000 42 T CB 3.503 72.396 68.868 0.042 0.000 1.103 42 T HN 0.033 8.206 8.240 -0.112 0.000 0.486 43 Y N 1.882 122.267 120.300 0.143 0.000 2.409 43 Y HA 0.670 nan 4.550 nan 0.000 0.343 43 Y C -2.780 173.307 175.900 0.311 0.000 0.973 43 Y CA -1.976 56.258 58.100 0.222 0.000 1.064 43 Y CB 3.604 42.188 38.460 0.208 0.000 1.207 43 Y HN 0.750 9.246 8.280 0.359 0.000 0.452 44 E N 3.511 123.804 120.200 0.155 0.000 2.340 44 E HA 0.565 nan 4.350 nan 0.000 0.273 44 E C -0.850 175.849 176.600 0.164 0.000 0.891 44 E CA -2.436 54.137 56.400 0.288 0.000 0.757 44 E CB 4.040 33.841 29.700 0.169 0.000 1.231 44 E HN 0.845 9.077 8.360 -0.214 0.000 0.439 45 S N 2.467 118.347 115.700 0.300 0.000 2.617 45 S HA 0.130 nan 4.470 nan 0.000 0.255 45 S C 0.378 175.052 174.600 0.123 0.000 1.318 45 S CA 0.375 58.703 58.200 0.212 0.000 0.978 45 S CB 0.481 63.794 63.200 0.188 0.000 0.961 45 S HN -0.079 8.470 8.310 0.398 0.000 0.582 46 A N -0.322 122.556 122.820 0.098 0.000 2.251 46 A HA -0.083 nan 4.320 nan 0.000 0.277 46 A C 1.098 178.717 177.584 0.059 0.000 1.313 46 A CA 0.516 52.597 52.037 0.073 0.000 0.813 46 A CB -0.003 19.031 19.000 0.057 0.000 1.210 46 A HN 0.293 8.503 8.150 0.099 0.000 0.509 47 V N -4.582 115.356 119.914 0.040 0.000 0.595 47 V HA -0.431 nan 4.120 nan 0.000 0.063 47 V C 1.377 177.487 176.094 0.027 0.000 2.679 47 V CA 1.903 64.219 62.300 0.027 0.000 3.697 47 V CB -1.214 30.624 31.823 0.025 0.000 1.169 47 V HN 0.549 8.760 8.190 0.035 0.000 1.121 48 G N -1.194 107.630 108.800 0.040 0.000 2.284 48 G HA2 -0.417 nan 3.960 nan 0.000 0.261 48 G HA3 -0.417 nan 3.960 nan 0.000 0.261 48 G C -0.780 174.131 174.900 0.018 0.000 0.997 48 G CA 0.618 45.739 45.100 0.036 0.000 0.621 48 G HN 0.300 8.535 8.290 0.055 0.088 0.534 49 N N 0.693 119.395 118.700 0.003 0.000 2.293 49 N HA -0.225 nan 4.740 nan 0.000 0.253 49 N C 0.409 175.895 175.510 -0.039 0.000 1.248 49 N CA -0.655 52.379 53.050 -0.026 0.000 0.845 49 N CB 0.155 38.615 38.487 -0.046 0.000 1.073 49 N HN -0.604 7.674 8.380 0.008 0.106 0.464 50 A N -0.956 121.829 122.820 -0.059 0.000 2.292 50 A HA -0.221 nan 4.320 nan 0.000 0.205 50 A C -0.415 177.105 177.584 -0.107 0.000 1.243 50 A CA 1.585 53.584 52.037 -0.062 0.000 0.783 50 A CB -0.826 18.142 19.000 -0.054 0.000 0.760 50 A HN 0.357 8.472 8.150 -0.058 0.000 0.498 51 E N -2.455 117.648 120.200 -0.160 0.000 3.844 51 E HA 0.138 nan 4.350 nan 0.000 0.260 51 E C -1.076 175.440 176.600 -0.140 0.000 1.163 51 E CA -0.056 56.228 56.400 -0.194 0.000 1.261 51 E CB 0.248 29.709 29.700 -0.399 0.000 1.261 51 E HN -0.500 7.681 8.360 -0.137 0.097 0.399 52 S N -0.780 114.915 115.700 -0.008 0.000 2.572 52 S HA 0.133 nan 4.470 nan 0.000 0.228 52 S C 0.002 174.752 174.600 0.250 0.000 0.963 52 S CA -0.053 58.260 58.200 0.188 0.000 0.939 52 S CB 0.591 63.904 63.200 0.188 0.000 0.804 52 S HN -0.223 8.086 8.310 -0.002 0.000 0.480 53 R N 2.146 122.653 120.500 0.011 0.000 2.428 53 R HA 0.396 nan 4.340 nan 0.000 0.294 53 R C -1.352 174.864 176.300 -0.139 0.000 1.000 53 R CA -0.117 56.040 56.100 0.095 0.000 0.960 53 R CB 1.871 32.204 30.300 0.054 0.000 1.076 53 R HN -0.923 7.343 8.270 -0.081 -0.044 0.475 54 Y N -1.747 118.670 120.300 0.195 0.000 2.562 54 Y HA 0.196 nan 4.550 nan 0.000 0.345 54 Y C -0.983 174.964 175.900 0.078 0.000 1.045 54 Y CA -1.404 56.775 58.100 0.131 0.000 1.028 54 Y CB 3.678 42.209 38.460 0.118 0.000 1.297 54 Y HN 0.283 8.828 8.280 0.443 0.000 0.463 55 V N 1.715 121.728 119.914 0.164 0.000 2.686 55 V HA 0.365 nan 4.120 nan 0.000 0.295 55 V C -1.107 175.029 176.094 0.070 0.000 1.055 55 V CA 1.155 63.509 62.300 0.089 0.000 1.050 55 V CB -0.472 31.384 31.823 0.054 0.000 0.984 55 V HN 0.758 9.048 8.190 0.168 0.000 0.482 56 L N 3.001 124.262 121.223 0.064 0.000 2.354 56 L HA 0.957 nan 4.340 nan 0.000 0.264 56 L C -1.700 175.206 176.870 0.061 0.000 1.008 56 L CA -1.458 53.428 54.840 0.078 0.000 0.819 56 L CB 3.131 45.248 42.059 0.096 0.000 1.339 56 L HN 0.020 8.281 8.230 0.051 0.000 0.420 57 T N 1.276 115.888 114.554 0.095 0.000 2.903 57 T HA 0.754 nan 4.350 nan 0.000 0.299 57 T C -1.667 173.122 174.700 0.149 0.000 1.093 57 T CA -1.180 60.970 62.100 0.083 0.000 1.002 57 T CB 3.181 72.084 68.868 0.057 0.000 1.127 57 T HN -0.141 8.179 8.240 0.133 0.000 0.488 58 G N 2.199 111.085 108.800 0.143 0.000 2.554 58 G HA2 0.710 nan 3.960 nan 0.000 0.306 58 G HA3 0.710 nan 3.960 nan 0.000 0.306 58 G C -2.831 172.168 174.900 0.165 0.000 1.320 58 G CA 0.587 45.807 45.100 0.201 0.000 0.800 58 G HN -0.129 8.223 8.290 0.103 0.000 0.481 59 R N -2.847 117.768 120.500 0.192 0.000 2.774 59 R HA 0.994 nan 4.340 nan 0.000 0.272 59 R C -2.050 174.397 176.300 0.245 0.000 1.000 59 R CA -2.003 54.195 56.100 0.163 0.000 0.906 59 R CB 4.836 35.184 30.300 0.079 0.000 1.227 59 R HN 0.020 8.427 8.270 0.230 0.000 0.468 60 Y N -2.621 117.709 120.300 0.050 0.000 2.655 60 Y HA 0.573 nan 4.550 nan 0.000 0.336 60 Y C -2.150 173.775 175.900 0.041 0.000 1.154 60 Y CA -2.331 55.800 58.100 0.052 0.000 1.055 60 Y CB 2.031 40.510 38.460 0.032 0.000 1.295 60 Y HN -0.016 8.247 8.280 -0.027 0.000 0.465 61 D N 1.107 121.512 120.400 0.008 0.000 2.336 61 D HA 0.041 nan 4.640 nan 0.000 0.249 61 D C 0.078 176.273 176.300 -0.176 0.000 1.213 61 D CA -0.716 53.231 54.000 -0.088 0.000 0.870 61 D CB 0.189 41.016 40.800 0.046 0.000 1.076 61 D HN -0.218 8.286 8.370 0.224 0.000 0.483 62 S N 4.739 120.207 115.700 -0.386 0.000 2.603 62 S HA -0.021 nan 4.470 nan 0.000 0.220 62 S C 0.003 174.581 174.600 -0.037 0.000 0.967 62 S CA 0.451 58.499 58.200 -0.253 0.000 0.920 62 S CB 0.430 63.431 63.200 -0.331 0.000 0.773 62 S HN 0.305 8.375 8.310 -0.399 0.000 0.529 63 A N 2.697 125.504 122.820 -0.021 0.000 3.216 63 A HA 0.329 nan 4.320 nan 0.000 0.321 63 A C -2.613 174.992 177.584 0.035 0.000 1.042 63 A CA -1.688 50.358 52.037 0.015 0.000 0.838 63 A CB 0.248 19.246 19.000 -0.003 0.000 1.136 63 A HN -0.526 7.778 8.150 -0.046 -0.182 0.483 64 P HA 0.012 nan 4.420 nan 0.000 0.274 64 P C -1.313 176.023 177.300 0.061 0.000 1.256 64 P CA -0.354 62.792 63.100 0.078 0.000 0.795 64 P CB 1.060 32.832 31.700 0.121 0.000 1.038 65 A N 0.334 123.187 122.820 0.056 0.000 2.366 65 A HA 0.053 nan 4.320 nan 0.000 0.249 65 A C 0.753 178.364 177.584 0.045 0.000 1.084 65 A CA -0.172 51.891 52.037 0.044 0.000 0.794 65 A CB 0.536 19.559 19.000 0.038 0.000 1.034 65 A HN 0.202 8.390 8.150 0.062 0.000 0.491 66 T N -3.681 110.895 114.554 0.037 0.000 3.129 66 T HA 0.015 nan 4.350 nan 0.000 0.251 66 T C -0.876 173.842 174.700 0.030 0.000 1.117 66 T CA 0.163 62.283 62.100 0.034 0.000 1.034 66 T CB -0.415 68.471 68.868 0.029 0.000 0.968 66 T HN 0.159 8.418 8.240 0.032 0.000 0.526 67 D N 0.322 120.740 120.400 0.029 0.000 2.451 67 D HA 0.026 nan 4.640 nan 0.000 0.259 67 D C 1.338 177.654 176.300 0.027 0.000 1.201 67 D CA -1.531 52.484 54.000 0.025 0.000 1.028 67 D CB 0.479 41.292 40.800 0.022 0.000 1.095 67 D HN -0.419 7.894 8.370 0.031 0.076 0.539 68 G N -3.240 105.574 108.800 0.023 0.000 3.318 68 G HA2 -0.135 nan 3.960 nan 0.000 0.230 68 G HA3 -0.135 nan 3.960 nan 0.000 0.230 68 G C -0.430 174.483 174.900 0.022 0.000 1.317 68 G CA -0.090 45.023 45.100 0.022 0.000 1.197 68 G HN 0.173 8.475 8.290 0.020 0.000 0.514 69 S N 1.501 117.218 115.700 0.030 0.000 2.585 69 S HA -0.014 nan 4.470 nan 0.000 0.273 69 S C 0.459 175.084 174.600 0.041 0.000 1.339 69 S CA 0.303 58.523 58.200 0.033 0.000 1.028 69 S CB 1.146 64.370 63.200 0.039 0.000 0.906 69 S HN -0.567 7.808 8.310 0.033 -0.046 0.528 70 G N 0.502 109.326 108.800 0.039 0.000 2.651 70 G HA2 0.068 nan 3.960 nan 0.000 0.260 70 G HA3 0.068 nan 3.960 nan 0.000 0.260 70 G C -0.954 174.011 174.900 0.109 0.000 1.216 70 G CA -0.442 44.687 45.100 0.049 0.000 0.913 70 G HN -0.024 8.286 8.290 0.033 0.000 0.535 71 T N 3.674 118.337 114.554 0.181 0.000 2.738 71 T HA 0.151 nan 4.350 nan 0.000 0.298 71 T C -0.473 174.357 174.700 0.217 0.000 0.962 71 T CA -0.011 62.230 62.100 0.234 0.000 0.972 71 T CB 0.234 69.315 68.868 0.355 0.000 0.928 71 T HN 0.044 8.398 8.240 0.190 0.000 0.474 72 A N 8.217 131.139 122.820 0.170 0.000 2.477 72 A HA 0.613 nan 4.320 nan 0.000 0.246 72 A C -1.843 175.860 177.584 0.199 0.000 1.078 72 A CA 0.447 52.577 52.037 0.155 0.000 0.770 72 A CB 0.459 19.525 19.000 0.111 0.000 1.011 72 A HN 0.699 8.938 8.150 0.148 0.000 0.494 73 L N -3.193 118.152 121.223 0.203 0.000 2.630 73 L HA 1.100 nan 4.340 nan 0.000 0.258 73 L C -1.507 175.507 176.870 0.239 0.000 1.072 73 L CA -1.521 53.470 54.840 0.250 0.000 0.885 73 L CB 2.862 45.087 42.059 0.276 0.000 1.502 73 L HN 0.121 8.458 8.230 0.178 0.000 0.406 74 G N -3.392 105.589 108.800 0.302 0.000 2.632 74 G HA2 0.661 nan 3.960 nan 0.000 0.292 74 G HA3 0.661 nan 3.960 nan 0.000 0.292 74 G C -3.337 171.816 174.900 0.421 0.000 1.465 74 G CA 1.022 46.277 45.100 0.259 0.000 0.824 74 G HN -0.096 8.392 8.290 0.330 0.000 0.509 75 W N -2.590 118.752 121.300 0.071 0.000 3.005 75 W HA 0.777 nan 4.660 nan 0.000 0.343 75 W C -2.621 173.965 176.519 0.111 0.000 1.243 75 W CA -1.534 55.839 57.345 0.047 0.000 1.186 75 W CB 1.547 30.981 29.460 -0.044 0.000 1.453 75 W HN 0.055 8.216 8.180 -0.031 0.000 0.575 76 T N 0.206 114.922 114.554 0.270 0.000 2.907 76 T HA 0.728 nan 4.350 nan 0.000 0.292 76 T C -1.984 172.778 174.700 0.102 0.000 1.043 76 T CA -0.607 61.565 62.100 0.119 0.000 1.003 76 T CB 2.883 71.771 68.868 0.034 0.000 1.084 76 T HN 0.177 8.606 8.240 0.315 0.000 0.483 77 V N 2.388 122.242 119.914 -0.100 0.000 2.524 77 V HA 0.513 nan 4.120 nan 0.000 0.297 77 V C -1.908 173.798 176.094 -0.645 0.000 1.035 77 V CA -0.565 61.491 62.300 -0.406 0.000 0.867 77 V CB 2.683 34.008 31.823 -0.831 0.000 1.004 77 V HN 0.201 8.307 8.190 -0.140 0.000 0.426 78 A N 5.715 128.293 122.820 -0.403 0.000 2.331 78 A HA 0.498 nan 4.320 nan 0.000 0.283 78 A C -0.285 177.098 177.584 -0.336 0.000 1.142 78 A CA -1.574 50.279 52.037 -0.307 0.000 0.812 78 A CB 1.291 20.235 19.000 -0.094 0.000 1.074 78 A HN 0.498 8.501 8.150 -0.245 0.000 0.497 79 W N 4.037 125.292 121.300 -0.074 0.000 1.603 79 W HA 0.012 nan 4.660 nan 0.000 0.392 79 W C -1.513 175.058 176.519 0.088 0.000 0.661 79 W CA -1.427 55.806 57.345 -0.187 0.000 2.021 79 W CB -0.243 29.035 29.460 -0.303 0.000 1.759 79 W HN 0.397 8.572 8.180 -0.008 0.000 0.334 80 K N 1.038 121.695 120.400 0.429 0.000 2.501 80 K HA 0.574 nan 4.320 nan 0.000 0.252 80 K C -2.165 174.614 176.600 0.299 0.000 0.934 80 K CA -0.803 55.675 56.287 0.318 0.000 0.797 80 K CB 2.735 35.310 32.500 0.125 0.000 1.270 80 K HN -0.401 8.023 8.250 0.401 0.066 0.431 81 N N 4.805 123.590 118.700 0.142 0.000 3.621 81 N HA 0.270 nan 4.740 nan 0.000 0.345 81 N C -0.674 174.801 175.510 -0.058 0.000 1.646 81 N CA -0.601 52.439 53.050 -0.017 0.000 0.731 81 N CB 0.592 38.927 38.487 -0.252 0.000 2.435 81 N HN 0.416 8.890 8.380 0.156 0.000 0.613 82 N N -1.310 117.285 118.700 -0.175 0.000 2.461 82 N HA 0.075 nan 4.740 nan 0.000 0.188 82 N C -0.025 175.094 175.510 -0.652 0.000 1.134 82 N CA 1.443 54.232 53.050 -0.435 0.000 0.878 82 N CB 0.203 38.325 38.487 -0.608 0.000 0.972 82 N HN 0.198 8.508 8.380 -0.116 0.000 0.456 83 Y N -1.901 118.384 120.300 -0.024 0.000 2.594 83 Y HA 0.102 nan 4.550 nan 0.000 0.283 83 Y C 0.006 175.920 175.900 0.023 0.000 1.140 83 Y CA 1.489 59.587 58.100 -0.003 0.000 1.261 83 Y CB 1.703 40.155 38.460 -0.013 0.000 1.358 83 Y HN -0.371 8.166 8.280 0.029 -0.239 0.513 84 R N -1.989 118.632 120.500 0.201 0.000 2.807 84 R HA 0.295 nan 4.340 nan 0.000 0.276 84 R C -2.294 174.093 176.300 0.144 0.000 0.979 84 R CA -1.204 54.999 56.100 0.173 0.000 0.928 84 R CB 3.341 33.784 30.300 0.238 0.000 1.191 84 R HN -0.269 8.431 8.270 0.209 -0.304 0.471 85 N N 1.133 119.857 118.700 0.039 0.000 2.581 85 N HA 0.196 nan 4.740 nan 0.000 0.279 85 N C -1.088 174.265 175.510 -0.261 0.000 1.124 85 N CA 0.177 53.163 53.050 -0.107 0.000 0.833 85 N CB 0.866 39.204 38.487 -0.249 0.000 1.338 85 N HN 0.292 8.688 8.380 0.027 0.000 0.533 86 A N 1.985 124.757 122.820 -0.080 0.000 2.327 86 A HA 0.086 nan 4.320 nan 0.000 0.228 86 A C 0.572 178.162 177.584 0.011 0.000 1.275 86 A CA -0.380 51.635 52.037 -0.037 0.000 0.875 86 A CB 0.295 19.280 19.000 -0.024 0.000 0.925 86 A HN 0.552 8.739 8.150 0.060 0.000 0.493 87 H N -1.203 117.921 119.070 0.091 0.000 2.445 87 H HA -0.473 nan 4.556 nan 0.000 0.322 87 H C -1.567 173.798 175.328 0.061 0.000 1.053 87 H CA 1.014 57.101 56.048 0.066 0.000 1.109 87 H CB -2.878 26.907 29.762 0.039 0.000 1.546 87 H HN -0.009 8.215 8.280 -0.457 -0.218 0.397 88 S N -4.469 111.330 115.700 0.166 0.000 2.656 88 S HA 0.881 nan 4.470 nan 0.000 0.273 88 S C -2.655 172.068 174.600 0.205 0.000 1.168 88 S CA -0.697 57.605 58.200 0.169 0.000 0.817 88 S CB 4.328 67.617 63.200 0.148 0.000 1.146 88 S HN -0.224 8.182 8.310 0.160 0.000 0.475 89 A N -2.088 120.813 122.820 0.134 0.000 2.517 89 A HA 0.634 nan 4.320 nan 0.000 0.297 89 A C -2.455 175.089 177.584 -0.067 0.000 1.050 89 A CA 0.049 52.054 52.037 -0.053 0.000 0.694 89 A CB 3.230 22.185 19.000 -0.076 0.000 1.277 89 A HN 0.182 8.399 8.150 0.112 0.000 0.400 90 T N 3.862 118.288 114.554 -0.213 0.000 2.856 90 T HA 0.773 nan 4.350 nan 0.000 0.283 90 T C -1.039 173.412 174.700 -0.416 0.000 1.008 90 T CA -1.197 60.676 62.100 -0.379 0.000 0.997 90 T CB 2.026 70.474 68.868 -0.700 0.000 0.992 90 T HN 0.284 8.278 8.240 -0.410 0.000 0.454 91 T N 0.385 114.712 114.554 -0.378 0.000 2.841 91 T HA 0.753 nan 4.350 nan 0.000 0.283 91 T C -1.431 173.082 174.700 -0.312 0.000 1.000 91 T CA -2.391 59.574 62.100 -0.224 0.000 0.977 91 T CB 1.932 70.734 68.868 -0.110 0.000 0.979 91 T HN 0.166 8.197 8.240 -0.348 0.000 0.446 92 W N 2.770 123.713 121.300 -0.595 0.000 2.632 92 W HA 0.608 nan 4.660 nan 0.000 0.328 92 W C -1.628 174.605 176.519 -0.478 0.000 1.044 92 W CA -1.532 55.437 57.345 -0.626 0.000 1.225 92 W CB 3.269 31.926 29.460 -1.339 0.000 1.396 92 W HN 0.240 8.289 8.180 -0.217 0.000 0.499 93 S N 1.262 116.950 115.700 -0.020 0.000 2.557 93 S HA 0.744 nan 4.470 nan 0.000 0.291 93 S C -1.564 173.077 174.600 0.067 0.000 1.116 93 S CA -1.473 56.739 58.200 0.020 0.000 0.992 93 S CB 1.528 64.735 63.200 0.012 0.000 1.028 93 S HN 0.178 8.506 8.310 0.031 0.000 0.484 94 G N 3.817 112.679 108.800 0.103 0.000 2.450 94 G HA2 0.565 nan 3.960 nan 0.000 0.273 94 G HA3 0.565 nan 3.960 nan 0.000 0.273 94 G C -3.494 171.491 174.900 0.141 0.000 1.221 94 G CA 0.890 46.066 45.100 0.127 0.000 0.900 94 G HN 0.239 8.597 8.290 0.114 0.000 0.483 95 Q N -3.079 116.810 119.800 0.149 0.000 2.386 95 Q HA 0.549 nan 4.340 nan 0.000 0.274 95 Q C -2.606 173.482 176.000 0.147 0.000 1.011 95 Q CA -1.486 54.407 55.803 0.150 0.000 0.867 95 Q CB 4.295 33.099 28.738 0.109 0.000 1.409 95 Q HN 0.088 8.448 8.270 0.151 0.000 0.395 96 Y N 3.352 123.682 120.300 0.050 0.000 2.308 96 Y HA 0.535 nan 4.550 nan 0.000 0.329 96 Y C -2.357 173.580 175.900 0.062 0.000 1.111 96 Y CA -0.909 57.204 58.100 0.021 0.000 1.179 96 Y CB 1.665 40.112 38.460 -0.021 0.000 1.201 96 Y HN 0.070 8.519 8.280 0.280 0.000 0.483 97 V N 7.549 127.016 119.914 -0.746 0.000 2.577 97 V HA 0.425 nan 4.120 nan 0.000 0.303 97 V C -1.290 174.372 176.094 -0.720 0.000 1.042 97 V CA -1.181 60.774 62.300 -0.575 0.000 0.872 97 V CB 2.357 34.059 31.823 -0.200 0.000 0.998 97 V HN 0.409 8.233 8.190 -0.610 0.000 0.423 98 G N 3.042 111.516 108.800 -0.543 0.000 2.613 98 G HA2 0.599 nan 3.960 nan 0.000 0.303 98 G HA3 0.599 nan 3.960 nan 0.000 0.303 98 G C -0.840 174.033 174.900 -0.044 0.000 1.312 98 G CA -1.316 43.670 45.100 -0.189 0.000 1.036 98 G HN 0.295 8.356 8.290 -0.381 0.000 0.513 99 G N -2.658 106.162 108.800 0.033 0.000 2.325 99 G HA2 -0.177 nan 3.960 nan 0.000 0.285 99 G HA3 -0.177 nan 3.960 nan 0.000 0.285 99 G C -0.911 174.017 174.900 0.046 0.000 1.303 99 G CA -0.484 44.635 45.100 0.032 0.000 0.970 99 G HN -0.203 8.133 8.290 0.076 0.000 0.490 100 A N -0.826 122.016 122.820 0.037 0.000 1.972 100 A HA -0.062 nan 4.320 nan 0.000 0.219 100 A C 0.326 177.937 177.584 0.044 0.000 1.169 100 A CA 1.506 53.564 52.037 0.035 0.000 0.635 100 A CB 0.166 19.182 19.000 0.026 0.000 0.810 100 A HN 0.150 8.318 8.150 0.030 0.000 0.446 101 E N -1.372 118.859 120.200 0.052 0.000 2.267 101 E HA 0.135 nan 4.350 nan 0.000 0.241 101 E C -1.563 175.101 176.600 0.106 0.000 0.950 101 E CA -2.172 54.273 56.400 0.075 0.000 0.776 101 E CB -0.459 29.282 29.700 0.068 0.000 1.207 101 E HN -0.287 8.100 8.360 0.045 0.000 0.436 102 A N 4.313 127.224 122.820 0.152 0.000 2.407 102 A HA 0.321 nan 4.320 nan 0.000 0.248 102 A C -1.186 176.642 177.584 0.405 0.000 1.082 102 A CA 0.297 52.479 52.037 0.242 0.000 0.785 102 A CB 0.673 19.914 19.000 0.402 0.000 1.020 102 A HN 0.202 8.430 8.150 0.128 0.000 0.489 103 R N -2.806 117.889 120.500 0.325 0.000 2.716 103 R HA 0.698 nan 4.340 nan 0.000 0.271 103 R C -1.959 174.422 176.300 0.135 0.000 1.028 103 R CA -1.457 54.856 56.100 0.356 0.000 0.883 103 R CB 2.749 33.200 30.300 0.253 0.000 1.250 103 R HN 0.340 8.670 8.270 0.101 0.000 0.465 104 I N 0.420 121.056 120.570 0.110 0.000 2.382 104 I HA 0.355 nan 4.170 nan 0.000 0.286 104 I C -1.585 174.681 176.117 0.249 0.000 1.002 104 I CA -1.077 60.281 61.300 0.097 0.000 1.135 104 I CB 1.446 39.395 38.000 -0.086 0.000 1.288 104 I HN 0.181 8.522 8.210 0.218 0.000 0.448 105 N N 8.793 127.613 118.700 0.200 0.000 2.425 105 N HA 0.580 nan 4.740 nan 0.000 0.268 105 N C -1.385 174.264 175.510 0.231 0.000 0.991 105 N CA -0.088 53.088 53.050 0.209 0.000 0.931 105 N CB 1.809 40.376 38.487 0.133 0.000 1.130 105 N HN 0.214 8.685 8.380 0.151 0.000 0.493 106 T N 0.563 115.297 114.554 0.299 0.000 2.887 106 T HA 0.785 nan 4.350 nan 0.000 0.292 106 T C -1.338 173.505 174.700 0.237 0.000 1.087 106 T CA -2.424 59.850 62.100 0.290 0.000 1.009 106 T CB 3.258 72.388 68.868 0.437 0.000 1.203 106 T HN 0.640 9.077 8.240 0.329 0.000 0.518 107 Q N -0.199 119.688 119.800 0.146 0.000 2.413 107 Q HA 0.836 nan 4.340 nan 0.000 0.276 107 Q C -1.572 174.422 176.000 -0.010 0.000 1.099 107 Q CA -1.187 54.618 55.803 0.003 0.000 0.814 107 Q CB 4.858 33.557 28.738 -0.064 0.000 1.379 107 Q HN -0.044 8.300 8.270 0.124 0.000 0.436 108 W N -2.830 118.353 121.300 -0.196 0.000 2.975 108 W HA 0.873 nan 4.660 nan 0.000 0.342 108 W C -2.490 173.835 176.519 -0.323 0.000 1.168 108 W CA -2.248 54.843 57.345 -0.423 0.000 1.141 108 W CB 3.098 32.033 29.460 -0.876 0.000 1.445 108 W HN 0.544 8.347 8.180 -0.628 0.000 0.560 109 L N -0.599 120.654 121.223 0.050 0.000 2.381 109 L HA 0.677 nan 4.340 nan 0.000 0.274 109 L C -2.024 174.876 176.870 0.051 0.000 0.988 109 L CA -1.055 53.813 54.840 0.047 0.000 0.824 109 L CB 2.585 44.622 42.059 -0.037 0.000 1.263 109 L HN 0.223 8.405 8.230 -0.079 0.000 0.410 110 L N 5.145 126.442 121.223 0.123 0.000 2.294 110 L HA 0.579 nan 4.340 nan 0.000 0.283 110 L C -1.822 175.056 176.870 0.012 0.000 1.015 110 L CA -1.235 53.616 54.840 0.020 0.000 0.831 110 L CB 2.491 44.549 42.059 -0.002 0.000 1.217 110 L HN 0.520 8.862 8.230 0.185 0.000 0.420 111 T N 9.582 124.135 114.554 -0.001 0.000 2.829 111 T HA 0.497 nan 4.350 nan 0.000 0.282 111 T C -1.082 173.624 174.700 0.011 0.000 0.990 111 T CA -0.604 61.493 62.100 -0.005 0.000 1.028 111 T CB 1.315 70.178 68.868 -0.009 0.000 0.951 111 T HN 0.354 8.590 8.240 -0.007 0.000 0.460 112 S N 5.068 120.766 115.700 -0.003 0.000 2.549 112 S HA 0.537 nan 4.470 nan 0.000 0.297 112 S C -0.090 174.517 174.600 0.011 0.000 1.115 112 S CA -0.306 57.902 58.200 0.013 0.000 1.059 112 S CB 2.468 65.661 63.200 -0.011 0.000 1.046 112 S HN -0.109 8.187 8.310 -0.024 0.000 0.506 113 G N 3.054 111.876 108.800 0.038 0.000 2.367 113 G HA2 -0.056 nan 3.960 nan 0.000 0.280 113 G HA3 -0.056 nan 3.960 nan 0.000 0.280 113 G C -0.602 174.290 174.900 -0.013 0.000 1.175 113 G CA 0.311 45.422 45.100 0.018 0.000 1.001 113 G HN 0.395 8.731 8.290 0.076 0.000 0.437 114 T N -0.279 114.261 114.554 -0.024 0.000 2.940 114 T HA 0.382 nan 4.350 nan 0.000 0.288 114 T C 0.290 174.975 174.700 -0.026 0.000 1.045 114 T CA -1.292 60.786 62.100 -0.036 0.000 1.018 114 T CB 1.558 70.392 68.868 -0.056 0.000 1.151 114 T HN -0.355 7.873 8.240 -0.020 0.000 0.529 115 T N -1.049 113.491 114.554 -0.022 0.000 2.860 115 T HA 0.125 nan 4.350 nan 0.000 0.299 115 T C 1.734 176.437 174.700 0.007 0.000 1.045 115 T CA -0.990 61.106 62.100 -0.008 0.000 1.071 115 T CB 0.972 69.838 68.868 -0.004 0.000 0.985 115 T HN -0.031 8.192 8.240 -0.028 0.000 0.537 116 E N 2.095 122.306 120.200 0.018 0.000 2.114 116 E HA -0.330 nan 4.350 nan 0.000 0.199 116 E C 2.557 179.196 176.600 0.065 0.000 1.008 116 E CA 2.951 59.372 56.400 0.035 0.000 0.810 116 E CB -0.647 29.072 29.700 0.032 0.000 0.739 116 E HN 0.602 8.969 8.360 0.013 0.000 0.456 117 A N -0.690 122.171 122.820 0.068 0.000 1.940 117 A HA -0.197 nan 4.320 nan 0.000 0.219 117 A C 0.913 178.600 177.584 0.171 0.000 1.176 117 A CA 2.618 54.722 52.037 0.112 0.000 0.631 117 A CB -0.601 18.450 19.000 0.084 0.000 0.814 117 A HN 0.241 8.420 8.150 0.047 0.000 0.446 118 N N -3.838 114.902 118.700 0.067 0.000 2.270 118 N HA 0.104 nan 4.740 nan 0.000 0.198 118 N C 1.059 176.487 175.510 -0.136 0.000 1.117 118 N CA -0.242 52.779 53.050 -0.048 0.000 0.845 118 N CB 0.358 38.792 38.487 -0.088 0.000 0.980 118 N HN -0.604 7.773 8.380 0.036 0.025 0.486 119 A N 1.532 124.350 122.820 -0.003 0.000 1.940 119 A HA -0.211 nan 4.320 nan 0.000 0.219 119 A C 1.275 178.846 177.584 -0.023 0.000 1.176 119 A CA 3.571 55.603 52.037 -0.008 0.000 0.631 119 A CB -0.854 18.177 19.000 0.050 0.000 0.814 119 A HN 0.010 8.009 8.150 0.065 0.190 0.446 120 W N -4.452 116.845 121.300 -0.005 0.000 2.392 120 W HA -0.202 nan 4.660 nan 0.000 0.279 120 W C 0.322 176.836 176.519 -0.007 0.000 1.225 120 W CA 1.124 58.465 57.345 -0.007 0.000 1.233 120 W CB -0.705 28.750 29.460 -0.007 0.000 1.122 120 W HN -0.187 8.185 8.180 0.320 0.000 0.561 121 K N -0.425 119.413 120.400 -0.938 0.000 2.699 121 K HA 0.221 nan 4.320 nan 0.000 0.210 121 K C 0.608 176.958 176.600 -0.416 0.000 1.076 121 K CA -0.368 55.402 56.287 -0.862 0.000 1.109 121 K CB -0.291 31.346 32.500 -1.439 0.000 0.862 121 K HN -0.606 7.023 8.250 -0.965 0.042 0.470 122 S N 0.276 115.825 115.700 -0.253 0.000 2.436 122 S HA -0.100 nan 4.470 nan 0.000 0.228 122 S C -0.441 174.101 174.600 -0.097 0.000 1.014 122 S CA 2.503 60.616 58.200 -0.145 0.000 0.950 122 S CB 0.980 64.127 63.200 -0.089 0.000 0.784 122 S HN -0.262 7.843 8.310 -0.221 0.072 0.504 123 T N 3.291 117.795 114.554 -0.084 0.000 2.792 123 T HA 0.413 nan 4.350 nan 0.000 0.280 123 T C -0.875 173.803 174.700 -0.038 0.000 0.990 123 T CA -0.158 61.914 62.100 -0.045 0.000 0.960 123 T CB 1.539 70.386 68.868 -0.034 0.000 0.939 123 T HN -0.505 7.676 8.240 -0.100 0.000 0.439 124 L N 6.837 128.064 121.223 0.005 0.000 2.334 124 L HA 0.479 nan 4.340 nan 0.000 0.275 124 L C -1.202 175.649 176.870 -0.031 0.000 1.036 124 L CA -0.816 54.034 54.840 0.018 0.000 0.807 124 L CB 1.805 43.937 42.059 0.122 0.000 1.231 124 L HN 0.464 8.711 8.230 0.030 0.000 0.438 125 V N 0.859 120.632 119.914 -0.235 0.000 2.769 125 V HA 0.634 nan 4.120 nan 0.000 0.312 125 V C -1.290 174.224 176.094 -0.967 0.000 1.061 125 V CA -2.087 59.917 62.300 -0.492 0.000 0.931 125 V CB 2.788 34.435 31.823 -0.293 0.000 1.010 125 V HN 0.083 8.150 8.190 -0.204 0.000 0.433 126 G N 4.179 111.992 108.800 -1.645 0.000 2.619 126 G HA2 0.348 nan 3.960 nan 0.000 0.305 126 G HA3 0.348 nan 3.960 nan 0.000 0.305 126 G C -3.593 170.606 174.900 -1.169 0.000 1.330 126 G CA 0.261 44.420 45.100 -1.567 0.000 0.789 126 G HN -0.212 7.131 8.290 -1.579 0.000 0.487 127 H N -4.758 113.970 119.070 -0.570 0.000 2.974 127 H HA 0.593 nan 4.556 nan 0.000 0.366 127 H C -1.901 173.533 175.328 0.176 0.000 1.155 127 H CA -1.968 53.989 56.048 -0.151 0.000 1.186 127 H CB 3.509 33.208 29.762 -0.106 0.000 1.799 127 H HN 0.050 7.931 8.280 -0.664 0.000 0.541 128 D N 0.971 121.574 120.400 0.338 0.000 2.732 128 D HA 0.363 nan 4.640 nan 0.000 0.229 128 D C -1.815 174.555 176.300 0.117 0.000 1.152 128 D CA -0.350 53.753 54.000 0.171 0.000 0.854 128 D CB 4.665 45.533 40.800 0.113 0.000 1.590 128 D HN -0.118 8.491 8.370 0.398 0.000 0.468 129 T N 3.125 117.661 114.554 -0.030 0.000 2.815 129 T HA 0.658 nan 4.350 nan 0.000 0.289 129 T C -1.396 173.302 174.700 -0.002 0.000 1.000 129 T CA -0.526 61.629 62.100 0.092 0.000 0.958 129 T CB 1.238 70.185 68.868 0.132 0.000 0.944 129 T HN 0.033 8.468 8.240 -0.112 -0.262 0.442 130 F N 6.248 126.345 119.950 0.246 0.000 2.404 130 F HA 0.621 nan 4.527 nan 0.000 0.339 130 F C -0.680 175.407 175.800 0.478 0.000 1.105 130 F CA -1.276 56.924 58.000 0.333 0.000 1.087 130 F CB 1.787 40.948 39.000 0.268 0.000 1.143 130 F HN 0.263 8.896 8.300 0.555 0.000 0.491 131 T N -2.293 112.692 114.554 0.718 0.000 2.864 131 T HA 0.579 nan 4.350 nan 0.000 0.289 131 T C -0.182 174.836 174.700 0.530 0.000 1.082 131 T CA -1.669 60.829 62.100 0.662 0.000 1.009 131 T CB 3.304 72.393 68.868 0.368 0.000 1.234 131 T HN 0.574 9.193 8.240 0.631 0.000 0.526 132 K N -0.230 120.265 120.400 0.158 0.000 2.458 132 K HA 0.178 nan 4.320 nan 0.000 0.194 132 K C -0.794 175.907 176.600 0.168 0.000 1.024 132 K CA 0.613 56.864 56.287 -0.059 0.000 1.108 132 K CB 0.011 32.283 32.500 -0.380 0.000 0.846 132 K HN 0.500 8.833 8.250 0.139 0.000 0.518 133 V N 0.000 120.043 119.914 0.216 0.000 2.409 133 V HA 0.000 nan 4.120 nan 0.000 0.244 133 V CA 0.000 62.348 62.300 0.079 0.000 1.235 133 V CB 0.000 31.856 31.823 0.055 0.000 1.184 133 V HN 0.000 8.269 8.190 0.281 0.090 0.556