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 2izf_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 0.000 177.621 177.584 0.062 0.000 1.274 13 A CA 0.000 52.067 52.037 0.050 0.000 0.836 13 A CB 0.000 19.027 19.000 0.045 0.000 0.831 14 E N -2.062 118.171 120.200 0.055 0.000 3.208 14 E HA -0.328 nan 4.350 nan 0.000 0.277 14 E C -1.159 175.494 176.600 0.089 0.000 0.989 14 E CA 0.502 56.947 56.400 0.074 0.000 0.850 14 E CB -1.645 28.110 29.700 0.093 0.000 1.429 14 E HN 0.472 8.857 8.360 0.042 0.000 0.463 15 A N -0.070 122.772 122.820 0.037 0.000 2.475 15 A HA 0.036 nan 4.320 nan 0.000 0.293 15 A C 0.271 177.739 177.584 -0.192 0.000 1.252 15 A CA -0.186 51.795 52.037 -0.094 0.000 0.920 15 A CB -0.247 18.690 19.000 -0.104 0.000 1.125 15 A HN -0.496 7.601 8.150 0.044 0.079 0.528 16 G N 2.136 110.852 108.800 -0.139 0.000 3.639 16 G HA2 0.117 nan 3.960 nan 0.000 0.279 16 G HA3 0.117 nan 3.960 nan 0.000 0.279 16 G C -0.404 174.419 174.900 -0.128 0.000 1.312 16 G CA -0.646 44.432 45.100 -0.036 0.000 1.355 16 G HN -0.048 8.260 8.290 0.031 0.000 0.595 17 I N -0.549 119.722 120.570 -0.500 0.000 2.353 17 I HA -0.278 nan 4.170 nan 0.000 0.248 17 I C 0.052 176.101 176.117 -0.114 0.000 1.119 17 I CA 1.816 62.852 61.300 -0.440 0.000 1.417 17 I CB 0.198 37.737 38.000 -0.767 0.000 1.078 17 I HN -0.242 7.503 8.210 -0.571 0.123 0.421 18 T N 1.383 115.815 114.554 -0.204 0.000 2.908 18 T HA -0.172 nan 4.350 nan 0.000 0.301 18 T C -0.303 174.316 174.700 -0.135 0.000 1.019 18 T CA 2.737 64.727 62.100 -0.182 0.000 1.152 18 T CB -0.445 68.318 68.868 -0.174 0.000 0.966 18 T HN -0.137 7.949 8.240 -0.256 0.000 0.540 19 G N 4.895 113.582 108.800 -0.188 0.000 2.345 19 G HA2 -0.130 nan 3.960 nan 0.000 0.285 19 G HA3 -0.130 nan 3.960 nan 0.000 0.285 19 G C -3.242 171.447 174.900 -0.352 0.000 1.297 19 G CA 0.621 45.546 45.100 -0.292 0.000 0.875 19 G HN -0.035 8.119 8.290 -0.225 0.000 0.506 20 T N 1.475 115.761 114.554 -0.447 0.000 2.771 20 T HA 0.741 nan 4.350 nan 0.000 0.281 20 T C -1.139 173.196 174.700 -0.609 0.000 0.982 20 T CA -0.213 61.620 62.100 -0.445 0.000 0.978 20 T CB 0.962 69.619 68.868 -0.352 0.000 0.930 20 T HN -0.096 7.867 8.240 -0.463 0.000 0.447 21 W N 4.587 125.591 121.300 -0.492 0.000 2.882 21 W HA 0.501 nan 4.660 nan 0.000 0.345 21 W C -1.891 174.408 176.519 -0.367 0.000 1.125 21 W CA -1.677 55.539 57.345 -0.214 0.000 1.167 21 W CB 4.058 33.562 29.460 0.074 0.000 1.431 21 W HN 0.889 8.916 8.180 -0.255 0.000 0.543 22 Y N -1.878 118.753 120.300 0.552 0.000 2.457 22 Y HA 0.370 nan 4.550 nan 0.000 0.343 22 Y C -1.524 174.563 175.900 0.313 0.000 0.994 22 Y CA -1.337 56.980 58.100 0.362 0.000 1.031 22 Y CB 3.278 41.845 38.460 0.179 0.000 1.246 22 Y HN 0.961 9.657 8.280 0.694 0.000 0.449 23 N N 1.774 120.609 118.700 0.225 0.000 2.604 23 N HA 0.480 nan 4.740 nan 0.000 0.297 23 N C 1.688 177.207 175.510 0.014 0.000 1.266 23 N CA -1.986 50.969 53.050 -0.159 0.000 0.961 23 N CB 1.078 39.172 38.487 -0.656 0.000 1.166 23 N HN -0.113 8.439 8.380 0.286 0.000 0.601 24 Q N -1.253 118.530 119.800 -0.027 0.000 2.364 24 Q HA -0.135 nan 4.340 nan 0.000 0.207 24 Q C 0.470 176.491 176.000 0.035 0.000 0.970 24 Q CA 2.322 58.139 55.803 0.024 0.000 0.888 24 Q CB -0.865 27.886 28.738 0.022 0.000 0.951 24 Q HN 0.229 8.443 8.270 -0.094 0.000 0.469 25 L N -2.394 118.855 121.223 0.044 0.000 2.509 25 L HA 0.158 nan 4.340 nan 0.000 0.222 25 L C 0.757 177.669 176.870 0.071 0.000 1.123 25 L CA -0.139 54.734 54.840 0.055 0.000 0.856 25 L CB 0.450 42.550 42.059 0.068 0.000 0.985 25 L HN -0.410 8.039 8.230 0.034 -0.198 0.456 26 G N -2.097 106.762 108.800 0.098 0.000 2.157 26 G HA2 -0.383 nan 3.960 nan 0.000 0.239 26 G HA3 -0.383 nan 3.960 nan 0.000 0.239 26 G C -0.291 174.715 174.900 0.177 0.000 0.982 26 G CA -0.171 45.004 45.100 0.125 0.000 0.650 26 G HN -0.270 7.961 8.290 0.098 0.118 0.527 27 S N 1.564 117.367 115.700 0.171 0.000 2.585 27 S HA 0.120 nan 4.470 nan 0.000 0.273 27 S C -0.685 173.975 174.600 0.101 0.000 1.339 27 S CA 1.449 59.725 58.200 0.126 0.000 1.028 27 S CB 0.988 64.299 63.200 0.185 0.000 0.906 27 S HN -0.467 8.162 8.310 0.160 -0.224 0.528 28 T N 5.092 119.599 114.554 -0.079 0.000 2.779 28 T HA 0.592 nan 4.350 nan 0.000 0.280 28 T C -1.975 172.539 174.700 -0.309 0.000 0.987 28 T CA -0.357 61.647 62.100 -0.160 0.000 0.966 28 T CB 1.198 70.021 68.868 -0.074 0.000 0.933 28 T HN 0.490 8.669 8.240 -0.103 0.000 0.442 29 F N 7.980 127.677 119.950 -0.422 0.000 2.445 29 F HA 0.784 nan 4.527 nan 0.000 0.348 29 F C -2.813 172.808 175.800 -0.299 0.000 1.125 29 F CA -2.953 54.786 58.000 -0.435 0.000 0.983 29 F CB 2.448 41.134 39.000 -0.524 0.000 1.198 29 F HN 0.963 9.186 8.300 -0.129 0.000 0.436 30 I N 8.824 129.167 120.570 -0.379 0.000 2.355 30 I HA 0.584 nan 4.170 nan 0.000 0.288 30 I C -1.742 174.047 176.117 -0.547 0.000 0.999 30 I CA -0.894 60.154 61.300 -0.421 0.000 1.163 30 I CB 0.918 38.775 38.000 -0.238 0.000 1.316 30 I HN 0.711 8.799 8.210 -0.203 0.000 0.454 31 V N 4.146 123.652 119.914 -0.681 0.000 2.735 31 V HA 0.767 nan 4.120 nan 0.000 0.310 31 V C -1.162 174.695 176.094 -0.394 0.000 1.061 31 V CA -2.700 59.203 62.300 -0.661 0.000 0.913 31 V CB 2.585 33.854 31.823 -0.923 0.000 1.005 31 V HN 0.635 8.482 8.190 -0.573 0.000 0.428 32 T N 5.617 119.995 114.554 -0.293 0.000 2.797 32 T HA 0.601 nan 4.350 nan 0.000 0.279 32 T C -1.611 172.963 174.700 -0.211 0.000 0.991 32 T CA -1.122 60.849 62.100 -0.216 0.000 0.979 32 T CB 1.891 70.673 68.868 -0.144 0.000 0.943 32 T HN 0.865 8.943 8.240 -0.270 0.000 0.444 33 A N 6.972 129.652 122.820 -0.234 0.000 2.249 33 A HA 0.702 nan 4.320 nan 0.000 0.314 33 A C -0.738 176.832 177.584 -0.024 0.000 1.290 33 A CA -1.869 50.021 52.037 -0.246 0.000 0.893 33 A CB 1.073 19.715 19.000 -0.597 0.000 1.165 33 A HN 0.615 8.625 8.150 -0.233 0.000 0.530 34 G N 0.923 109.792 108.800 0.114 0.000 2.539 34 G HA2 -0.016 nan 3.960 nan 0.000 0.258 34 G HA3 -0.016 nan 3.960 nan 0.000 0.258 34 G C 0.012 175.009 174.900 0.161 0.000 1.202 34 G CA -1.094 44.068 45.100 0.104 0.000 0.851 34 G HN 0.298 8.680 8.290 0.152 0.000 0.556 35 A N 1.355 124.224 122.820 0.081 0.000 2.015 35 A HA -0.108 nan 4.320 nan 0.000 0.219 35 A C 0.624 178.216 177.584 0.014 0.000 1.163 35 A CA 2.587 54.663 52.037 0.065 0.000 0.646 35 A CB 0.058 19.075 19.000 0.029 0.000 0.806 35 A HN 0.368 8.547 8.150 0.048 0.000 0.448 36 D N -3.211 117.184 120.400 -0.009 0.000 2.342 36 D HA 0.051 nan 4.640 nan 0.000 0.221 36 D C -0.415 175.794 176.300 -0.152 0.000 1.101 36 D CA -0.591 53.368 54.000 -0.067 0.000 0.837 36 D CB 0.259 41.037 40.800 -0.036 0.000 0.938 36 D HN -0.198 8.145 8.370 0.018 0.038 0.508 37 G N -2.346 106.306 108.800 -0.247 0.000 2.211 37 G HA2 -0.308 nan 3.960 nan 0.000 0.201 37 G HA3 -0.308 nan 3.960 nan 0.000 0.201 37 G C -1.940 172.937 174.900 -0.037 0.000 0.997 37 G CA -0.129 44.679 45.100 -0.488 0.000 0.652 37 G HN -0.532 7.633 8.290 -0.117 0.055 0.500 38 A N 0.050 122.941 122.820 0.118 0.000 2.340 38 A HA 0.547 nan 4.320 nan 0.000 0.268 38 A C -1.569 176.138 177.584 0.206 0.000 1.100 38 A CA -0.181 51.941 52.037 0.141 0.000 0.803 38 A CB 0.894 19.937 19.000 0.072 0.000 1.043 38 A HN -0.285 7.924 8.150 0.098 0.000 0.488 39 L N 1.153 122.459 121.223 0.139 0.000 2.346 39 L HA 0.727 nan 4.340 nan 0.000 0.276 39 L C -0.934 175.933 176.870 -0.006 0.000 1.006 39 L CA -1.137 53.720 54.840 0.028 0.000 0.817 39 L CB 2.401 44.476 42.059 0.027 0.000 1.272 39 L HN 0.266 8.482 8.230 0.137 0.096 0.421 40 T N -1.243 113.268 114.554 -0.071 0.000 2.956 40 T HA 0.749 nan 4.350 nan 0.000 0.312 40 T C -1.385 173.243 174.700 -0.119 0.000 1.151 40 T CA -1.715 60.350 62.100 -0.059 0.000 1.024 40 T CB 3.523 72.369 68.868 -0.037 0.000 1.140 40 T HN 0.392 8.560 8.240 -0.119 0.000 0.473 41 G N 1.121 109.868 108.800 -0.088 0.000 2.399 41 G HA2 0.476 nan 3.960 nan 0.000 0.256 41 G HA3 0.476 nan 3.960 nan 0.000 0.256 41 G C -2.740 172.139 174.900 -0.034 0.000 1.236 41 G CA 1.176 46.208 45.100 -0.113 0.000 0.914 41 G HN -0.288 7.976 8.290 -0.043 0.000 0.482 42 T N -3.257 111.282 114.554 -0.024 0.000 2.896 42 T HA 0.908 nan 4.350 nan 0.000 0.297 42 T C -2.723 172.073 174.700 0.162 0.000 1.108 42 T CA -2.119 60.024 62.100 0.072 0.000 1.004 42 T CB 3.665 72.555 68.868 0.038 0.000 1.159 42 T HN 0.317 8.501 8.240 -0.094 0.000 0.499 43 Y N 0.346 120.725 120.300 0.132 0.000 2.442 43 Y HA 0.540 nan 4.550 nan 0.000 0.344 43 Y C -2.930 173.176 175.900 0.343 0.000 0.976 43 Y CA -1.579 56.647 58.100 0.210 0.000 1.040 43 Y CB 4.028 42.587 38.460 0.165 0.000 1.228 43 Y HN 0.717 9.193 8.280 0.327 0.000 0.451 44 E N 6.883 127.162 120.200 0.132 0.000 2.216 44 E HA 0.421 nan 4.350 nan 0.000 0.260 44 E C -2.334 174.413 176.600 0.244 0.000 0.880 44 E CA -1.771 54.807 56.400 0.296 0.000 0.765 44 E CB 3.627 33.410 29.700 0.139 0.000 1.174 44 E HN 0.615 8.795 8.360 -0.301 0.000 0.417 45 S N 6.903 122.885 115.700 0.469 0.000 2.537 45 S HA 0.132 nan 4.470 nan 0.000 0.275 45 S C -0.162 174.540 174.600 0.170 0.000 1.272 45 S CA -1.523 56.885 58.200 0.347 0.000 1.050 45 S CB 0.924 64.240 63.200 0.194 0.000 0.961 45 S HN 0.672 9.344 8.310 0.604 0.000 0.496 46 A N 6.870 129.765 122.820 0.125 0.000 2.208 46 A HA 0.118 nan 4.320 nan 0.000 0.209 46 A C -0.423 177.179 177.584 0.029 0.000 1.161 46 A CA 0.811 52.893 52.037 0.075 0.000 0.782 46 A CB 0.626 19.671 19.000 0.074 0.000 0.816 46 A HN 0.141 8.382 8.150 0.152 0.000 0.477 47 V N -7.251 112.659 119.914 -0.005 0.000 3.160 47 V HA 0.588 nan 4.120 nan 0.000 0.310 47 V C -1.078 174.927 176.094 -0.148 0.000 1.181 47 V CA -2.306 59.959 62.300 -0.059 0.000 1.047 47 V CB 2.685 34.475 31.823 -0.054 0.000 1.068 47 V HN -0.155 7.972 8.190 0.002 0.064 0.441 48 G N -0.231 108.473 108.800 -0.159 0.000 2.698 48 G HA2 -0.287 nan 3.960 nan 0.000 0.225 48 G HA3 -0.287 nan 3.960 nan 0.000 0.225 48 G C -1.812 172.969 174.900 -0.198 0.000 1.345 48 G CA -0.325 44.632 45.100 -0.238 0.000 0.871 48 G HN 0.311 8.535 8.290 -0.110 0.000 0.540 49 N N 2.766 121.320 118.700 -0.244 0.000 2.968 49 N HA 0.032 nan 4.740 nan 0.000 0.271 49 N C -1.849 173.592 175.510 -0.114 0.000 1.174 49 N CA -0.800 52.165 53.050 -0.142 0.000 1.096 49 N CB -1.394 37.019 38.487 -0.123 0.000 1.403 49 N HN 0.046 8.243 8.380 -0.306 0.000 0.522 50 A N 1.895 124.694 122.820 -0.034 0.000 2.566 50 A HA 0.302 nan 4.320 nan 0.000 0.297 50 A C -2.694 175.030 177.584 0.233 0.000 1.059 50 A CA -0.212 51.908 52.037 0.139 0.000 0.691 50 A CB 2.570 21.523 19.000 -0.078 0.000 1.282 50 A HN -0.405 7.704 8.150 -0.031 0.023 0.401 51 E N 1.270 121.697 120.200 0.378 0.000 2.352 51 E HA 0.325 nan 4.350 nan 0.000 0.280 51 E C -0.799 175.833 176.600 0.053 0.000 0.930 51 E CA -1.207 55.278 56.400 0.142 0.000 0.765 51 E CB 2.871 32.553 29.700 -0.030 0.000 1.219 51 E HN 0.356 9.109 8.360 0.655 0.000 0.434 52 S N 0.497 116.174 115.700 -0.039 0.000 3.514 52 S HA -0.437 nan 4.470 nan 0.000 0.634 52 S C -1.512 173.089 174.600 0.003 0.000 2.489 52 S CA 0.641 58.780 58.200 -0.102 0.000 2.771 52 S CB 0.484 63.489 63.200 -0.324 0.000 0.328 52 S HN 0.428 8.739 8.310 0.000 0.000 1.714 53 R N -1.086 119.379 120.500 -0.059 0.000 2.598 53 R HA 0.393 nan 4.340 nan 0.000 0.279 53 R C -1.025 175.152 176.300 -0.205 0.000 0.984 53 R CA -0.429 55.682 56.100 0.019 0.000 0.999 53 R CB 1.316 31.637 30.300 0.036 0.000 1.114 53 R HN -0.143 8.094 8.270 -0.055 0.000 0.493 54 Y N -2.234 118.168 120.300 0.170 0.000 2.499 54 Y HA 0.204 nan 4.550 nan 0.000 0.347 54 Y C -0.624 175.302 175.900 0.044 0.000 0.987 54 Y CA -1.525 56.632 58.100 0.094 0.000 1.044 54 Y CB 3.249 41.719 38.460 0.017 0.000 1.245 54 Y HN 0.442 8.963 8.280 0.402 0.000 0.461 55 V N 2.212 122.208 119.914 0.137 0.000 2.637 55 V HA 0.229 nan 4.120 nan 0.000 0.296 55 V C -0.992 175.142 176.094 0.066 0.000 1.046 55 V CA 1.400 63.745 62.300 0.075 0.000 1.066 55 V CB -0.850 30.999 31.823 0.043 0.000 0.968 55 V HN 0.736 9.010 8.190 0.141 0.000 0.483 56 L N 3.203 124.467 121.223 0.069 0.000 2.354 56 L HA 0.971 nan 4.340 nan 0.000 0.264 56 L C -1.646 175.269 176.870 0.075 0.000 1.008 56 L CA -1.552 53.342 54.840 0.091 0.000 0.819 56 L CB 3.162 45.298 42.059 0.129 0.000 1.339 56 L HN 0.206 8.469 8.230 0.056 0.000 0.420 57 T N 1.344 115.966 114.554 0.114 0.000 2.909 57 T HA 0.740 nan 4.350 nan 0.000 0.299 57 T C -1.594 173.210 174.700 0.173 0.000 1.073 57 T CA -1.196 60.964 62.100 0.100 0.000 0.999 57 T CB 3.250 72.158 68.868 0.067 0.000 1.098 57 T HN -0.079 8.250 8.240 0.148 0.000 0.477 58 G N 2.700 111.600 108.800 0.166 0.000 2.634 58 G HA2 0.745 nan 3.960 nan 0.000 0.309 58 G HA3 0.745 nan 3.960 nan 0.000 0.309 58 G C -2.735 172.273 174.900 0.181 0.000 1.299 58 G CA 0.519 45.751 45.100 0.221 0.000 0.798 58 G HN 0.278 8.640 8.290 0.119 0.000 0.490 59 R N -2.458 118.169 120.500 0.212 0.000 2.740 59 R HA 1.010 nan 4.340 nan 0.000 0.273 59 R C -2.086 174.380 176.300 0.276 0.000 0.998 59 R CA -2.092 54.122 56.100 0.189 0.000 0.900 59 R CB 4.710 35.070 30.300 0.099 0.000 1.223 59 R HN 0.242 8.663 8.270 0.251 0.000 0.466 60 Y N -2.260 118.069 120.300 0.048 0.000 2.625 60 Y HA 0.558 nan 4.550 nan 0.000 0.338 60 Y C -2.124 173.797 175.900 0.034 0.000 1.123 60 Y CA -2.528 55.601 58.100 0.049 0.000 1.046 60 Y CB 2.177 40.651 38.460 0.024 0.000 1.299 60 Y HN 0.377 8.687 8.280 0.050 0.000 0.464 61 D N 1.456 121.848 120.400 -0.014 0.000 2.344 61 D HA -0.004 nan 4.640 nan 0.000 0.253 61 D C 0.077 176.240 176.300 -0.228 0.000 1.255 61 D CA -0.356 53.575 54.000 -0.115 0.000 0.894 61 D CB 0.045 40.864 40.800 0.033 0.000 1.067 61 D HN -0.115 8.372 8.370 0.197 0.000 0.492 62 S N 4.613 120.040 115.700 -0.456 0.000 2.603 62 S HA -0.008 nan 4.470 nan 0.000 0.220 62 S C -0.012 174.541 174.600 -0.079 0.000 0.967 62 S CA 0.289 58.282 58.200 -0.345 0.000 0.920 62 S CB 0.326 63.264 63.200 -0.436 0.000 0.773 62 S HN 0.190 8.226 8.310 -0.457 0.000 0.529 63 A N 2.521 125.316 122.820 -0.042 0.000 3.370 63 A HA 0.320 nan 4.320 nan 0.000 0.295 63 A C -2.651 174.948 177.584 0.026 0.000 1.030 63 A CA -1.466 50.572 52.037 0.003 0.000 0.883 63 A CB 0.243 19.236 19.000 -0.012 0.000 1.191 63 A HN -0.368 7.984 8.150 -0.065 -0.241 0.507 64 P HA -0.017 nan 4.420 nan 0.000 0.274 64 P C -1.234 176.101 177.300 0.058 0.000 1.260 64 P CA -0.400 62.742 63.100 0.071 0.000 0.793 64 P CB 0.952 32.720 31.700 0.114 0.000 1.048 65 A N -0.162 122.691 122.820 0.055 0.000 2.445 65 A HA -0.008 nan 4.320 nan 0.000 0.242 65 A C 0.867 178.479 177.584 0.048 0.000 1.075 65 A CA 0.083 52.147 52.037 0.045 0.000 0.777 65 A CB 0.446 19.470 19.000 0.040 0.000 1.013 65 A HN 0.227 8.415 8.150 0.062 0.000 0.493 66 T N -3.523 111.055 114.554 0.039 0.000 3.129 66 T HA -0.002 nan 4.350 nan 0.000 0.251 66 T C -0.678 174.042 174.700 0.035 0.000 1.117 66 T CA 0.264 62.387 62.100 0.038 0.000 1.034 66 T CB -0.383 68.504 68.868 0.031 0.000 0.968 66 T HN 0.195 8.455 8.240 0.033 0.000 0.526 67 D N 0.523 120.943 120.400 0.033 0.000 2.469 67 D HA 0.018 nan 4.640 nan 0.000 0.278 67 D C 1.579 177.899 176.300 0.033 0.000 1.231 67 D CA -1.332 52.686 54.000 0.029 0.000 1.075 67 D CB 0.485 41.300 40.800 0.026 0.000 1.121 67 D HN -0.386 7.923 8.370 0.035 0.082 0.571 68 G N -3.717 105.101 108.800 0.029 0.000 3.295 68 G HA2 -0.089 nan 3.960 nan 0.000 0.231 68 G HA3 -0.089 nan 3.960 nan 0.000 0.231 68 G C -0.285 174.635 174.900 0.033 0.000 1.277 68 G CA -0.176 44.942 45.100 0.030 0.000 1.013 68 G HN 0.122 8.427 8.290 0.025 0.000 0.509 69 S N 1.377 117.102 115.700 0.041 0.000 2.580 69 S HA 0.055 nan 4.470 nan 0.000 0.274 69 S C 0.530 175.167 174.600 0.061 0.000 1.329 69 S CA 0.597 58.825 58.200 0.047 0.000 1.036 69 S CB 1.119 64.348 63.200 0.049 0.000 0.919 69 S HN -0.806 7.600 8.310 0.044 -0.070 0.515 70 G N 1.432 110.268 108.800 0.061 0.000 2.684 70 G HA2 0.048 nan 3.960 nan 0.000 0.255 70 G HA3 0.048 nan 3.960 nan 0.000 0.255 70 G C -1.090 173.892 174.900 0.136 0.000 1.219 70 G CA -0.306 44.843 45.100 0.083 0.000 0.901 70 G HN -0.022 8.366 8.290 0.051 -0.067 0.548 71 T N 3.782 118.464 114.554 0.213 0.000 2.753 71 T HA 0.175 nan 4.350 nan 0.000 0.297 71 T C -0.656 174.179 174.700 0.225 0.000 0.981 71 T CA 0.016 62.264 62.100 0.246 0.000 0.956 71 T CB 0.517 69.598 68.868 0.355 0.000 0.936 71 T HN 0.068 8.453 8.240 0.241 0.000 0.463 72 A N 8.087 131.011 122.820 0.175 0.000 2.462 72 A HA 0.712 nan 4.320 nan 0.000 0.243 72 A C -1.800 175.906 177.584 0.204 0.000 1.076 72 A CA 0.345 52.478 52.037 0.160 0.000 0.773 72 A CB 0.498 19.566 19.000 0.113 0.000 1.010 72 A HN 0.680 8.921 8.150 0.152 0.000 0.493 73 L N -3.476 117.873 121.223 0.211 0.000 2.765 73 L HA 1.089 nan 4.340 nan 0.000 0.263 73 L C -1.542 175.477 176.870 0.248 0.000 1.068 73 L CA -1.537 53.459 54.840 0.260 0.000 0.903 73 L CB 2.753 44.988 42.059 0.293 0.000 1.512 73 L HN 0.571 8.913 8.230 0.188 0.000 0.404 74 G N -3.559 105.421 108.800 0.301 0.000 2.632 74 G HA2 0.690 nan 3.960 nan 0.000 0.292 74 G HA3 0.690 nan 3.960 nan 0.000 0.292 74 G C -3.370 171.763 174.900 0.388 0.000 1.465 74 G CA 0.945 46.189 45.100 0.240 0.000 0.824 74 G HN 0.034 8.522 8.290 0.330 0.000 0.509 75 W N -2.633 118.720 121.300 0.090 0.000 3.025 75 W HA 0.792 nan 4.660 nan 0.000 0.343 75 W C -2.627 173.969 176.519 0.128 0.000 1.246 75 W CA -1.803 55.579 57.345 0.061 0.000 1.178 75 W CB 1.555 31.001 29.460 -0.023 0.000 1.463 75 W HN 0.275 8.372 8.180 -0.137 0.000 0.578 76 T N 0.377 115.092 114.554 0.268 0.000 2.876 76 T HA 0.708 nan 4.350 nan 0.000 0.289 76 T C -1.898 172.872 174.700 0.116 0.000 1.014 76 T CA -0.421 61.753 62.100 0.123 0.000 0.986 76 T CB 2.408 71.302 68.868 0.043 0.000 1.021 76 T HN 0.362 8.800 8.240 0.330 0.000 0.458 77 V N 3.444 123.328 119.914 -0.051 0.000 2.487 77 V HA 0.646 nan 4.120 nan 0.000 0.298 77 V C -1.881 173.851 176.094 -0.603 0.000 1.028 77 V CA -1.257 60.815 62.300 -0.379 0.000 0.860 77 V CB 2.855 34.196 31.823 -0.804 0.000 0.991 77 V HN 0.670 8.824 8.190 -0.061 0.000 0.427 78 A N 5.363 127.936 122.820 -0.411 0.000 2.274 78 A HA 0.521 nan 4.320 nan 0.000 0.309 78 A C -0.247 177.141 177.584 -0.326 0.000 1.226 78 A CA -1.801 50.062 52.037 -0.290 0.000 0.853 78 A CB 1.270 20.222 19.000 -0.080 0.000 1.146 78 A HN 0.545 8.539 8.150 -0.260 0.000 0.518 79 W N 5.363 126.610 121.300 -0.089 0.000 1.496 79 W HA -0.031 nan 4.660 nan 0.000 0.422 79 W C -1.506 175.044 176.519 0.050 0.000 0.638 79 W CA -1.405 55.789 57.345 -0.253 0.000 2.105 79 W CB -0.489 28.756 29.460 -0.359 0.000 1.639 79 W HN 0.674 8.879 8.180 0.042 0.000 0.304 80 K N 1.442 122.063 120.400 0.368 0.000 2.471 80 K HA 0.561 nan 4.320 nan 0.000 0.252 80 K C -1.962 174.832 176.600 0.322 0.000 0.938 80 K CA -0.938 55.532 56.287 0.304 0.000 0.796 80 K CB 2.434 35.011 32.500 0.127 0.000 1.161 80 K HN -0.194 8.176 8.250 0.321 0.072 0.425 81 N N 5.275 124.099 118.700 0.206 0.000 3.479 81 N HA 0.260 nan 4.740 nan 0.000 0.336 81 N C -0.091 175.383 175.510 -0.061 0.000 1.623 81 N CA -1.045 51.999 53.050 -0.011 0.000 0.759 81 N CB 0.558 38.871 38.487 -0.291 0.000 2.016 81 N HN 0.636 9.162 8.380 0.243 0.000 0.637 82 N N -1.331 117.241 118.700 -0.214 0.000 2.459 82 N HA 0.019 nan 4.740 nan 0.000 0.181 82 N C 0.260 175.499 175.510 -0.452 0.000 1.046 82 N CA 2.080 54.912 53.050 -0.362 0.000 0.904 82 N CB -0.235 37.939 38.487 -0.522 0.000 0.964 82 N HN 0.219 8.463 8.380 -0.227 0.000 0.444 83 Y N -2.179 118.109 120.300 -0.021 0.000 2.389 83 Y HA -0.044 nan 4.550 nan 0.000 0.292 83 Y C 0.124 176.047 175.900 0.039 0.000 1.117 83 Y CA 2.018 60.122 58.100 0.006 0.000 1.195 83 Y CB 1.164 39.624 38.460 0.001 0.000 1.076 83 Y HN -0.449 7.994 8.280 -0.100 -0.224 0.548 84 R N -4.331 116.304 120.500 0.224 0.000 2.710 84 R HA 0.302 nan 4.340 nan 0.000 0.270 84 R C -2.962 173.435 176.300 0.162 0.000 1.021 84 R CA -0.966 55.249 56.100 0.191 0.000 0.889 84 R CB 4.351 34.797 30.300 0.243 0.000 1.243 84 R HN -0.322 8.308 8.270 0.211 -0.234 0.464 85 N N 0.528 119.254 118.700 0.044 0.000 2.519 85 N HA 0.290 nan 4.740 nan 0.000 0.286 85 N C -0.749 174.622 175.510 -0.231 0.000 1.079 85 N CA -0.001 52.994 53.050 -0.093 0.000 0.878 85 N CB 0.709 39.044 38.487 -0.253 0.000 1.375 85 N HN 0.137 8.530 8.380 0.021 0.000 0.514 86 A N 2.434 125.201 122.820 -0.090 0.000 2.208 86 A HA 0.018 nan 4.320 nan 0.000 0.209 86 A C 0.196 177.762 177.584 -0.030 0.000 1.161 86 A CA 0.412 52.411 52.037 -0.062 0.000 0.782 86 A CB 0.686 19.659 19.000 -0.044 0.000 0.816 86 A HN 0.624 8.799 8.150 0.042 0.000 0.477 87 H N -2.253 116.871 119.070 0.090 0.000 2.748 87 H HA -0.392 nan 4.556 nan 0.000 0.322 87 H C -1.623 173.741 175.328 0.059 0.000 1.208 87 H CA 1.075 57.161 56.048 0.064 0.000 1.151 87 H CB -2.928 26.855 29.762 0.036 0.000 1.505 87 H HN -0.107 8.221 8.280 -0.278 -0.214 0.429 88 S N -4.875 110.926 115.700 0.168 0.000 2.615 88 S HA 0.892 nan 4.470 nan 0.000 0.269 88 S C -2.795 171.952 174.600 0.244 0.000 1.161 88 S CA -1.109 57.190 58.200 0.165 0.000 0.817 88 S CB 4.100 67.366 63.200 0.110 0.000 1.131 88 S HN -0.207 8.205 8.310 0.171 0.000 0.467 89 A N -1.547 121.376 122.820 0.173 0.000 2.520 89 A HA 0.743 nan 4.320 nan 0.000 0.298 89 A C -2.516 175.076 177.584 0.014 0.000 1.051 89 A CA -0.378 51.681 52.037 0.038 0.000 0.690 89 A CB 3.590 22.570 19.000 -0.033 0.000 1.281 89 A HN 0.393 8.614 8.150 0.118 0.000 0.402 90 T N 3.336 117.832 114.554 -0.096 0.000 2.856 90 T HA 0.784 nan 4.350 nan 0.000 0.283 90 T C -1.190 173.272 174.700 -0.398 0.000 1.008 90 T CA -1.122 60.776 62.100 -0.338 0.000 0.997 90 T CB 2.145 70.585 68.868 -0.713 0.000 0.992 90 T HN 0.449 8.546 8.240 -0.239 0.000 0.454 91 T N 0.640 114.966 114.554 -0.379 0.000 2.829 91 T HA 0.787 nan 4.350 nan 0.000 0.280 91 T C -1.258 173.227 174.700 -0.359 0.000 0.999 91 T CA -2.495 59.452 62.100 -0.254 0.000 0.983 91 T CB 1.843 70.638 68.868 -0.121 0.000 0.968 91 T HN 0.656 8.697 8.240 -0.330 0.000 0.446 92 W N 3.490 124.402 121.300 -0.648 0.000 2.520 92 W HA 0.615 nan 4.660 nan 0.000 0.323 92 W C -1.464 174.747 176.519 -0.513 0.000 1.062 92 W CA -1.736 55.196 57.345 -0.688 0.000 1.215 92 W CB 2.867 31.434 29.460 -1.489 0.000 1.340 92 W HN 0.848 8.872 8.180 -0.260 0.000 0.516 93 S N 1.388 117.068 115.700 -0.033 0.000 2.594 93 S HA 0.737 nan 4.470 nan 0.000 0.296 93 S C -1.573 173.071 174.600 0.074 0.000 1.124 93 S CA -1.377 56.834 58.200 0.017 0.000 1.011 93 S CB 1.428 64.635 63.200 0.011 0.000 1.016 93 S HN 0.686 9.007 8.310 0.018 0.000 0.485 94 G N 3.879 112.749 108.800 0.117 0.000 2.494 94 G HA2 0.641 nan 3.960 nan 0.000 0.308 94 G HA3 0.641 nan 3.960 nan 0.000 0.308 94 G C -3.501 171.495 174.900 0.159 0.000 1.263 94 G CA 0.669 45.856 45.100 0.146 0.000 0.840 94 G HN 0.456 8.824 8.290 0.129 0.000 0.479 95 Q N -2.876 117.021 119.800 0.162 0.000 2.359 95 Q HA 0.718 nan 4.340 nan 0.000 0.274 95 Q C -2.249 173.859 176.000 0.179 0.000 1.074 95 Q CA -2.371 53.532 55.803 0.167 0.000 0.810 95 Q CB 4.359 33.171 28.738 0.124 0.000 1.342 95 Q HN 0.217 8.586 8.270 0.164 0.000 0.427 96 Y N 3.371 123.710 120.300 0.064 0.000 2.316 96 Y HA 0.369 nan 4.550 nan 0.000 0.331 96 Y C -2.380 173.563 175.900 0.072 0.000 1.083 96 Y CA -0.479 57.637 58.100 0.028 0.000 1.206 96 Y CB 1.249 39.702 38.460 -0.012 0.000 1.195 96 Y HN 0.459 8.929 8.280 0.317 0.000 0.497 97 V N 9.188 128.756 119.914 -0.577 0.000 2.376 97 V HA 0.387 nan 4.120 nan 0.000 0.287 97 V C -0.961 174.718 176.094 -0.691 0.000 1.015 97 V CA -1.114 60.922 62.300 -0.440 0.000 0.834 97 V CB 1.382 33.114 31.823 -0.151 0.000 1.001 97 V HN 0.761 8.633 8.190 -0.531 0.000 0.428 98 G N 3.898 112.316 108.800 -0.636 0.000 2.508 98 G HA2 0.496 nan 3.960 nan 0.000 0.278 98 G HA3 0.496 nan 3.960 nan 0.000 0.278 98 G C -0.838 174.011 174.900 -0.085 0.000 1.389 98 G CA -1.085 43.813 45.100 -0.336 0.000 1.050 98 G HN 0.367 8.416 8.290 -0.402 0.000 0.522 99 G N -2.838 105.971 108.800 0.016 0.000 2.331 99 G HA2 -0.236 nan 3.960 nan 0.000 0.479 99 G HA3 -0.236 nan 3.960 nan 0.000 0.479 99 G C -0.546 174.377 174.900 0.038 0.000 1.262 99 G CA -0.811 44.304 45.100 0.025 0.000 1.029 99 G HN -0.221 8.110 8.290 0.068 0.000 0.487 100 A N -0.701 122.137 122.820 0.030 0.000 1.933 100 A HA -0.101 nan 4.320 nan 0.000 0.218 100 A C 0.235 177.839 177.584 0.033 0.000 1.175 100 A CA 1.827 53.881 52.037 0.029 0.000 0.628 100 A CB 0.129 19.142 19.000 0.022 0.000 0.814 100 A HN 0.162 8.328 8.150 0.025 0.000 0.444 101 E N -1.971 118.253 120.200 0.041 0.000 2.683 101 E HA 0.134 nan 4.350 nan 0.000 0.224 101 E C -1.329 175.324 176.600 0.087 0.000 1.046 101 E CA -1.501 54.934 56.400 0.059 0.000 0.811 101 E CB -0.719 29.014 29.700 0.055 0.000 1.296 101 E HN -0.359 8.011 8.360 0.036 0.012 0.421 102 A N 3.788 126.680 122.820 0.121 0.000 2.425 102 A HA 0.171 nan 4.320 nan 0.000 0.242 102 A C -0.853 176.955 177.584 0.373 0.000 1.077 102 A CA 0.373 52.520 52.037 0.183 0.000 0.781 102 A CB 0.719 19.917 19.000 0.331 0.000 1.020 102 A HN 0.272 8.483 8.150 0.103 0.000 0.494 103 R N -2.337 118.324 120.500 0.268 0.000 2.707 103 R HA 0.660 nan 4.340 nan 0.000 0.272 103 R C -1.833 174.542 176.300 0.124 0.000 1.011 103 R CA -1.037 55.252 56.100 0.314 0.000 0.893 103 R CB 4.773 35.189 30.300 0.193 0.000 1.233 103 R HN 0.275 8.555 8.270 0.017 0.000 0.464 104 I N 1.510 122.159 120.570 0.132 0.000 2.382 104 I HA 0.349 nan 4.170 nan 0.000 0.286 104 I C -1.752 174.540 176.117 0.291 0.000 1.002 104 I CA -1.171 60.200 61.300 0.117 0.000 1.135 104 I CB 1.642 39.602 38.000 -0.065 0.000 1.288 104 I HN 0.535 8.912 8.210 0.278 0.000 0.448 105 N N 9.065 127.900 118.700 0.226 0.000 2.425 105 N HA 0.584 nan 4.740 nan 0.000 0.268 105 N C -1.514 174.149 175.510 0.254 0.000 0.991 105 N CA -0.098 53.089 53.050 0.228 0.000 0.931 105 N CB 1.904 40.477 38.487 0.144 0.000 1.130 105 N HN 0.476 8.960 8.380 0.174 0.000 0.493 106 T N 0.228 114.973 114.554 0.319 0.000 2.906 106 T HA 0.720 nan 4.350 nan 0.000 0.295 106 T C -1.208 173.642 174.700 0.250 0.000 1.075 106 T CA -2.324 59.963 62.100 0.313 0.000 1.005 106 T CB 3.116 72.278 68.868 0.489 0.000 1.136 106 T HN 0.548 8.992 8.240 0.341 0.000 0.498 107 Q N 0.826 120.711 119.800 0.141 0.000 2.345 107 Q HA 0.819 nan 4.340 nan 0.000 0.268 107 Q C -1.459 174.535 176.000 -0.009 0.000 1.054 107 Q CA -1.362 54.438 55.803 -0.005 0.000 0.835 107 Q CB 4.372 33.073 28.738 -0.063 0.000 1.339 107 Q HN 0.340 8.681 8.270 0.119 0.000 0.447 108 W N -2.220 118.971 121.300 -0.183 0.000 3.031 108 W HA 0.875 nan 4.660 nan 0.000 0.337 108 W C -2.608 173.715 176.519 -0.328 0.000 1.187 108 W CA -2.291 54.803 57.345 -0.419 0.000 1.166 108 W CB 3.290 32.223 29.460 -0.879 0.000 1.437 108 W HN 0.720 8.520 8.180 -0.633 0.000 0.551 109 L N -0.247 121.012 121.223 0.060 0.000 2.349 109 L HA 0.665 nan 4.340 nan 0.000 0.278 109 L C -1.960 174.941 176.870 0.052 0.000 0.996 109 L CA -1.042 53.831 54.840 0.056 0.000 0.825 109 L CB 2.106 44.143 42.059 -0.035 0.000 1.243 109 L HN 0.596 8.783 8.230 -0.071 0.000 0.412 110 L N 5.721 127.029 121.223 0.142 0.000 2.295 110 L HA 0.579 nan 4.340 nan 0.000 0.281 110 L C -1.826 175.046 176.870 0.003 0.000 1.018 110 L CA -1.285 53.556 54.840 0.002 0.000 0.841 110 L CB 2.141 44.165 42.059 -0.058 0.000 1.218 110 L HN 0.705 9.074 8.230 0.232 0.000 0.424 111 T N 9.801 124.350 114.554 -0.009 0.000 2.767 111 T HA 0.479 nan 4.350 nan 0.000 0.284 111 T C -0.825 173.875 174.700 0.000 0.000 0.973 111 T CA -0.562 61.531 62.100 -0.012 0.000 0.996 111 T CB 1.006 69.866 68.868 -0.012 0.000 0.927 111 T HN 0.850 9.082 8.240 -0.013 0.000 0.456 112 S N 6.165 121.855 115.700 -0.018 0.000 2.585 112 S HA 0.518 nan 4.470 nan 0.000 0.277 112 S C 0.213 174.813 174.600 0.001 0.000 1.241 112 S CA -0.315 57.884 58.200 -0.003 0.000 1.041 112 S CB 1.703 64.885 63.200 -0.031 0.000 0.987 112 S HN 0.475 8.762 8.310 -0.038 0.000 0.512 113 G N 1.119 109.936 108.800 0.029 0.000 2.364 113 G HA2 -0.035 nan 3.960 nan 0.000 0.267 113 G HA3 -0.035 nan 3.960 nan 0.000 0.267 113 G C -1.337 173.550 174.900 -0.022 0.000 1.233 113 G CA 0.365 45.471 45.100 0.009 0.000 0.885 113 G HN 0.185 8.516 8.290 0.068 0.000 0.490 114 T N -0.356 114.178 114.554 -0.033 0.000 2.887 114 T HA 0.337 nan 4.350 nan 0.000 0.292 114 T C -0.153 174.527 174.700 -0.033 0.000 1.087 114 T CA -0.979 61.094 62.100 -0.046 0.000 1.009 114 T CB 1.386 70.211 68.868 -0.072 0.000 1.203 114 T HN 0.092 8.315 8.240 -0.028 0.000 0.518 115 T N -1.591 112.946 114.554 -0.028 0.000 2.788 115 T HA 0.142 nan 4.350 nan 0.000 0.287 115 T C 1.711 176.412 174.700 0.002 0.000 1.007 115 T CA -0.904 61.189 62.100 -0.011 0.000 1.005 115 T CB 1.050 69.915 68.868 -0.004 0.000 1.012 115 T HN -0.017 8.203 8.240 -0.034 0.000 0.530 116 E N 1.286 121.495 120.200 0.015 0.000 2.118 116 E HA -0.289 nan 4.350 nan 0.000 0.195 116 E C 2.472 179.110 176.600 0.063 0.000 0.992 116 E CA 3.082 59.501 56.400 0.032 0.000 0.804 116 E CB -0.524 29.193 29.700 0.029 0.000 0.741 116 E HN 0.573 8.940 8.360 0.010 0.000 0.458 117 A N -1.074 121.787 122.820 0.067 0.000 1.972 117 A HA -0.167 nan 4.320 nan 0.000 0.219 117 A C 0.678 178.375 177.584 0.187 0.000 1.169 117 A CA 2.544 54.650 52.037 0.115 0.000 0.635 117 A CB -0.452 18.602 19.000 0.091 0.000 0.810 117 A HN 0.240 8.401 8.150 0.046 0.017 0.446 118 N N -4.142 114.601 118.700 0.071 0.000 2.203 118 N HA 0.141 nan 4.740 nan 0.000 0.207 118 N C 0.647 176.051 175.510 -0.178 0.000 1.130 118 N CA -0.548 52.462 53.050 -0.067 0.000 0.861 118 N CB 0.517 38.941 38.487 -0.105 0.000 1.005 118 N HN -0.519 7.720 8.380 0.037 0.163 0.507 119 A N 1.508 124.315 122.820 -0.022 0.000 2.019 119 A HA -0.159 nan 4.320 nan 0.000 0.219 119 A C 1.372 178.942 177.584 -0.023 0.000 1.164 119 A CA 3.517 55.539 52.037 -0.024 0.000 0.644 119 A CB -0.792 18.230 19.000 0.037 0.000 0.805 119 A HN -0.308 7.694 8.150 0.054 0.180 0.449 120 W N -4.436 116.860 121.300 -0.006 0.000 2.392 120 W HA -0.218 nan 4.660 nan 0.000 0.279 120 W C 0.321 176.835 176.519 -0.008 0.000 1.225 120 W CA 1.242 58.583 57.345 -0.008 0.000 1.233 120 W CB -0.736 28.720 29.460 -0.008 0.000 1.122 120 W HN -0.238 8.113 8.180 0.302 0.011 0.561 121 K N -1.028 118.825 120.400 -0.912 0.000 2.699 121 K HA 0.243 nan 4.320 nan 0.000 0.210 121 K C 0.609 176.950 176.600 -0.431 0.000 1.076 121 K CA -0.572 55.200 56.287 -0.858 0.000 1.109 121 K CB -0.291 31.316 32.500 -1.489 0.000 0.862 121 K HN -0.492 7.014 8.250 -0.989 0.151 0.470 122 S N -0.476 115.067 115.700 -0.262 0.000 2.501 122 S HA -0.043 nan 4.470 nan 0.000 0.220 122 S C -0.867 173.672 174.600 -0.102 0.000 0.997 122 S CA 1.925 60.030 58.200 -0.158 0.000 0.919 122 S CB 1.156 64.296 63.200 -0.100 0.000 0.778 122 S HN -0.303 7.816 8.310 -0.213 0.064 0.523 123 T N 3.660 118.163 114.554 -0.086 0.000 2.847 123 T HA 0.390 nan 4.350 nan 0.000 0.291 123 T C -0.803 173.877 174.700 -0.033 0.000 0.998 123 T CA -0.196 61.878 62.100 -0.043 0.000 0.967 123 T CB 1.430 70.279 68.868 -0.032 0.000 0.954 123 T HN -0.532 7.609 8.240 -0.104 0.037 0.441 124 L N 7.937 129.167 121.223 0.010 0.000 2.375 124 L HA 0.357 nan 4.340 nan 0.000 0.271 124 L C -1.156 175.708 176.870 -0.010 0.000 1.107 124 L CA -0.469 54.395 54.840 0.039 0.000 0.806 124 L CB 1.480 43.637 42.059 0.163 0.000 1.146 124 L HN 0.426 8.671 8.230 0.026 0.000 0.447 125 V N 1.087 120.859 119.914 -0.236 0.000 2.735 125 V HA 0.624 nan 4.120 nan 0.000 0.310 125 V C -1.353 174.097 176.094 -1.074 0.000 1.061 125 V CA -2.010 59.966 62.300 -0.540 0.000 0.913 125 V CB 3.066 34.704 31.823 -0.309 0.000 1.005 125 V HN 0.023 8.092 8.190 -0.202 0.000 0.428 126 G N 4.512 112.172 108.800 -1.900 0.000 2.706 126 G HA2 0.387 nan 3.960 nan 0.000 0.307 126 G HA3 0.387 nan 3.960 nan 0.000 0.307 126 G C -3.593 170.541 174.900 -1.277 0.000 1.307 126 G CA 0.089 44.195 45.100 -1.656 0.000 0.790 126 G HN 0.112 7.241 8.290 -1.936 0.000 0.503 127 H N -4.806 113.885 119.070 -0.632 0.000 2.947 127 H HA 0.507 nan 4.556 nan 0.000 0.354 127 H C -1.839 173.595 175.328 0.176 0.000 1.085 127 H CA -1.825 54.111 56.048 -0.186 0.000 1.253 127 H CB 3.296 32.982 29.762 -0.127 0.000 1.757 127 H HN 0.007 7.845 8.280 -0.737 0.000 0.523 128 D N 2.469 123.105 120.400 0.393 0.000 2.481 128 D HA 0.396 nan 4.640 nan 0.000 0.244 128 D C -0.939 175.446 176.300 0.140 0.000 1.057 128 D CA -0.874 53.270 54.000 0.239 0.000 0.848 128 D CB 3.263 44.234 40.800 0.285 0.000 1.388 128 D HN -0.151 8.504 8.370 0.474 0.000 0.475 129 T N 4.125 118.668 114.554 -0.019 0.000 2.792 129 T HA 0.615 nan 4.350 nan 0.000 0.280 129 T C -1.497 173.160 174.700 -0.072 0.000 0.990 129 T CA -0.534 61.609 62.100 0.072 0.000 0.960 129 T CB 1.390 70.334 68.868 0.126 0.000 0.939 129 T HN 0.546 9.085 8.240 -0.084 -0.350 0.439 130 F N 5.887 126.004 119.950 0.277 0.000 2.443 130 F HA 0.667 nan 4.527 nan 0.000 0.335 130 F C -0.738 175.373 175.800 0.519 0.000 1.104 130 F CA -1.374 56.849 58.000 0.373 0.000 1.013 130 F CB 2.255 41.439 39.000 0.307 0.000 1.136 130 F HN 0.657 9.257 8.300 0.500 0.000 0.470 131 T N -1.353 113.633 114.554 0.720 0.000 2.864 131 T HA 0.614 nan 4.350 nan 0.000 0.289 131 T C -0.282 174.708 174.700 0.484 0.000 1.082 131 T CA -1.842 60.637 62.100 0.632 0.000 1.009 131 T CB 3.420 72.493 68.868 0.341 0.000 1.234 131 T HN 0.788 9.407 8.240 0.633 0.000 0.526 132 K N -0.402 120.056 120.400 0.098 0.000 2.437 132 K HA 0.226 nan 4.320 nan 0.000 0.198 132 K C -0.499 176.183 176.600 0.136 0.000 1.024 132 K CA 0.441 56.667 56.287 -0.102 0.000 1.148 132 K CB -0.003 32.249 32.500 -0.414 0.000 0.860 132 K HN 0.445 8.744 8.250 0.082 0.000 0.515 133 V N 0.000 120.022 119.914 0.179 0.000 2.409 133 V HA 0.000 nan 4.120 nan 0.000 0.244 133 V CA 0.000 62.329 62.300 0.048 0.000 1.235 133 V CB 0.000 31.842 31.823 0.031 0.000 1.184 133 V HN 0.000 8.244 8.190 0.233 0.085 0.556