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 1sld_1_B 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 0.000 177.518 177.584 -0.109 0.000 1.274 13 A CA 0.000 52.052 52.037 0.026 0.000 0.836 13 A CB 0.000 19.063 19.000 0.105 0.000 0.831 14 E N 0.398 120.495 120.200 -0.172 0.000 3.848 14 E HA -0.553 nan 4.350 nan 0.000 0.326 14 E C 1.336 177.815 176.600 -0.201 0.000 1.382 14 E CA 2.730 59.017 56.400 -0.189 0.000 1.859 14 E CB -0.620 29.110 29.700 0.050 0.000 1.665 14 E HN 0.528 8.813 8.360 -0.126 0.000 0.299 15 A N -0.575 122.187 122.820 -0.096 0.000 2.067 15 A HA -0.093 nan 4.320 nan 0.000 0.219 15 A C 1.169 178.698 177.584 -0.090 0.000 1.158 15 A CA 1.711 53.697 52.037 -0.085 0.000 0.661 15 A CB -0.371 18.607 19.000 -0.037 0.000 0.801 15 A HN 0.064 8.188 8.150 -0.043 0.000 0.452 16 G N -3.150 105.599 108.800 -0.085 0.000 2.484 16 G HA2 -0.162 nan 3.960 nan 0.000 0.218 16 G HA3 -0.162 nan 3.960 nan 0.000 0.218 16 G C 0.943 175.748 174.900 -0.159 0.000 1.130 16 G CA 0.831 45.912 45.100 -0.033 0.000 0.784 16 G HN -0.497 7.733 8.290 -0.071 0.017 0.543 17 I N 0.797 121.140 120.570 -0.379 0.000 2.494 17 I HA -0.175 nan 4.170 nan 0.000 0.250 17 I C -0.017 176.039 176.117 -0.102 0.000 1.112 17 I CA 1.937 63.028 61.300 -0.348 0.000 1.438 17 I CB 0.690 38.295 38.000 -0.658 0.000 1.111 17 I HN -0.386 7.420 8.210 -0.366 0.185 0.431 18 T N 2.031 116.464 114.554 -0.202 0.000 2.891 18 T HA -0.314 nan 4.350 nan 0.000 0.296 18 T C -0.009 174.580 174.700 -0.184 0.000 1.025 18 T CA 3.197 65.184 62.100 -0.189 0.000 1.149 18 T CB -0.576 68.190 68.868 -0.170 0.000 1.007 18 T HN -0.450 7.639 8.240 -0.251 0.000 0.528 19 G N 7.514 116.169 108.800 -0.242 0.000 2.270 19 G HA2 -0.155 nan 3.960 nan 0.000 0.268 19 G HA3 -0.155 nan 3.960 nan 0.000 0.268 19 G C -2.780 171.867 174.900 -0.421 0.000 1.312 19 G CA -0.195 44.712 45.100 -0.322 0.000 1.050 19 G HN 0.336 8.470 8.290 -0.259 0.000 0.474 20 T N 3.240 117.471 114.554 -0.538 0.000 2.794 20 T HA 0.647 nan 4.350 nan 0.000 0.280 20 T C -0.790 173.424 174.700 -0.809 0.000 0.987 20 T CA -0.066 61.689 62.100 -0.576 0.000 0.993 20 T CB 1.065 69.666 68.868 -0.446 0.000 0.939 20 T HN 0.063 7.994 8.240 -0.515 0.000 0.449 21 W N 5.052 125.983 121.300 -0.615 0.000 2.844 21 W HA 0.420 nan 4.660 nan 0.000 0.340 21 W C -1.602 174.739 176.519 -0.297 0.000 1.093 21 W CA -1.609 55.547 57.345 -0.315 0.000 1.212 21 W CB 3.915 33.342 29.460 -0.055 0.000 1.422 21 W HN 0.805 8.760 8.180 -0.374 0.000 0.515 22 Y N -0.845 119.795 120.300 0.568 0.000 2.442 22 Y HA 0.375 nan 4.550 nan 0.000 0.344 22 Y C -1.307 174.783 175.900 0.316 0.000 0.976 22 Y CA -1.679 56.647 58.100 0.376 0.000 1.040 22 Y CB 2.808 41.375 38.460 0.178 0.000 1.228 22 Y HN 0.764 9.441 8.280 0.661 0.000 0.451 23 N N 1.464 120.311 118.700 0.244 0.000 2.448 23 N HA 0.403 nan 4.740 nan 0.000 0.274 23 N C 1.596 177.122 175.510 0.026 0.000 1.239 23 N CA -1.829 51.134 53.050 -0.146 0.000 0.982 23 N CB 0.874 39.065 38.487 -0.493 0.000 1.199 23 N HN -0.191 8.382 8.380 0.321 0.000 0.576 24 Q N -1.574 118.221 119.800 -0.009 0.000 2.364 24 Q HA -0.138 nan 4.340 nan 0.000 0.207 24 Q C 0.950 176.973 176.000 0.038 0.000 0.970 24 Q CA 2.712 58.534 55.803 0.031 0.000 0.888 24 Q CB -0.289 28.468 28.738 0.031 0.000 0.951 24 Q HN 0.459 8.688 8.270 -0.069 0.000 0.469 25 L N -4.676 116.574 121.223 0.045 0.000 2.585 25 L HA 0.055 nan 4.340 nan 0.000 0.226 25 L C 0.404 177.312 176.870 0.063 0.000 1.113 25 L CA -0.258 54.612 54.840 0.051 0.000 0.876 25 L CB 0.423 42.517 42.059 0.059 0.000 1.072 25 L HN -0.641 7.765 8.230 0.040 -0.152 0.468 26 G N -3.243 105.610 108.800 0.088 0.000 2.195 26 G HA2 -0.336 nan 3.960 nan 0.000 0.224 26 G HA3 -0.336 nan 3.960 nan 0.000 0.224 26 G C -0.340 174.649 174.900 0.148 0.000 0.990 26 G CA -0.306 44.858 45.100 0.107 0.000 0.639 26 G HN -0.438 7.809 8.290 0.098 0.102 0.514 27 S N 3.206 118.988 115.700 0.136 0.000 2.568 27 S HA -0.010 nan 4.470 nan 0.000 0.282 27 S C -0.661 173.984 174.600 0.075 0.000 1.338 27 S CA 1.798 60.032 58.200 0.058 0.000 1.045 27 S CB 0.658 63.902 63.200 0.072 0.000 0.873 27 S HN -0.372 8.242 8.310 0.136 -0.222 0.516 28 T N 5.122 119.615 114.554 -0.101 0.000 2.792 28 T HA 0.650 nan 4.350 nan 0.000 0.280 28 T C -1.958 172.621 174.700 -0.202 0.000 0.990 28 T CA -0.534 61.509 62.100 -0.095 0.000 0.960 28 T CB 1.593 70.440 68.868 -0.034 0.000 0.939 28 T HN 0.370 8.489 8.240 -0.202 0.000 0.439 29 F N 7.535 127.283 119.950 -0.336 0.000 2.449 29 F HA 0.815 nan 4.527 nan 0.000 0.342 29 F C -2.880 172.744 175.800 -0.294 0.000 1.127 29 F CA -2.979 54.794 58.000 -0.377 0.000 0.975 29 F CB 2.722 41.414 39.000 -0.513 0.000 1.146 29 F HN 0.363 8.631 8.300 -0.053 0.000 0.444 30 I N 8.665 128.971 120.570 -0.439 0.000 2.382 30 I HA 0.598 nan 4.170 nan 0.000 0.286 30 I C -1.799 173.991 176.117 -0.545 0.000 1.002 30 I CA -0.919 60.099 61.300 -0.469 0.000 1.135 30 I CB 1.511 39.356 38.000 -0.258 0.000 1.288 30 I HN 0.382 8.453 8.210 -0.232 0.000 0.448 31 V N 3.528 123.062 119.914 -0.633 0.000 2.735 31 V HA 0.748 nan 4.120 nan 0.000 0.310 31 V C -1.250 174.646 176.094 -0.329 0.000 1.061 31 V CA -2.663 59.330 62.300 -0.513 0.000 0.913 31 V CB 2.841 34.264 31.823 -0.667 0.000 1.005 31 V HN 0.535 8.370 8.190 -0.592 0.000 0.428 32 T N 6.112 120.525 114.554 -0.235 0.000 2.758 32 T HA 0.565 nan 4.350 nan 0.000 0.285 32 T C -1.314 173.288 174.700 -0.164 0.000 0.981 32 T CA -0.964 61.031 62.100 -0.174 0.000 0.965 32 T CB 1.000 69.798 68.868 -0.116 0.000 0.927 32 T HN 0.336 8.451 8.240 -0.209 0.000 0.448 33 A N 7.692 130.390 122.820 -0.203 0.000 2.276 33 A HA 0.643 nan 4.320 nan 0.000 0.300 33 A C -0.840 176.740 177.584 -0.007 0.000 1.235 33 A CA -1.648 50.258 52.037 -0.220 0.000 0.867 33 A CB 0.939 19.577 19.000 -0.603 0.000 1.137 33 A HN 0.394 8.416 8.150 -0.212 0.000 0.527 34 G N 0.885 109.771 108.800 0.142 0.000 2.504 34 G HA2 0.151 nan 3.960 nan 0.000 0.288 34 G HA3 0.151 nan 3.960 nan 0.000 0.288 34 G C 0.164 175.168 174.900 0.173 0.000 1.182 34 G CA -1.135 44.034 45.100 0.116 0.000 0.894 34 G HN 0.572 8.884 8.290 0.219 0.109 0.521 35 A N 0.564 123.438 122.820 0.090 0.000 1.940 35 A HA -0.202 nan 4.320 nan 0.000 0.219 35 A C 0.615 178.219 177.584 0.032 0.000 1.176 35 A CA 2.544 54.623 52.037 0.070 0.000 0.631 35 A CB -0.307 18.713 19.000 0.034 0.000 0.814 35 A HN 0.486 8.670 8.150 0.058 0.000 0.446 36 D N -3.701 116.704 120.400 0.009 0.000 2.895 36 D HA 0.051 nan 4.640 nan 0.000 0.258 36 D C -0.236 175.997 176.300 -0.110 0.000 1.311 36 D CA -0.438 53.532 54.000 -0.050 0.000 0.843 36 D CB -0.933 39.850 40.800 -0.029 0.000 1.055 36 D HN -0.266 8.120 8.370 0.026 0.000 0.486 37 G N -1.839 106.840 108.800 -0.202 0.000 2.176 37 G HA2 -0.355 nan 3.960 nan 0.000 0.232 37 G HA3 -0.355 nan 3.960 nan 0.000 0.232 37 G C -1.873 173.001 174.900 -0.043 0.000 0.986 37 G CA 0.133 44.960 45.100 -0.455 0.000 0.643 37 G HN -0.388 7.788 8.290 -0.095 0.057 0.522 38 A N -0.812 122.078 122.820 0.117 0.000 2.388 38 A HA 0.542 nan 4.320 nan 0.000 0.257 38 A C -1.704 176.009 177.584 0.215 0.000 1.095 38 A CA -0.067 52.059 52.037 0.149 0.000 0.791 38 A CB 0.780 19.829 19.000 0.082 0.000 1.029 38 A HN -0.375 7.772 8.150 0.088 0.056 0.489 39 L N 2.982 124.299 121.223 0.157 0.000 2.333 39 L HA 0.675 nan 4.340 nan 0.000 0.280 39 L C -1.108 175.777 176.870 0.026 0.000 1.004 39 L CA -1.042 53.838 54.840 0.068 0.000 0.820 39 L CB 2.114 44.235 42.059 0.103 0.000 1.247 39 L HN -0.076 8.242 8.230 0.147 0.000 0.416 40 T N 1.438 115.973 114.554 -0.031 0.000 2.900 40 T HA 0.795 nan 4.350 nan 0.000 0.295 40 T C -1.449 173.203 174.700 -0.079 0.000 1.044 40 T CA -2.169 59.913 62.100 -0.029 0.000 0.995 40 T CB 3.527 72.385 68.868 -0.017 0.000 1.072 40 T HN 0.171 8.371 8.240 -0.067 0.000 0.473 41 G N 0.795 109.558 108.800 -0.061 0.000 2.360 41 G HA2 0.409 nan 3.960 nan 0.000 0.276 41 G HA3 0.409 nan 3.960 nan 0.000 0.276 41 G C -2.779 172.102 174.900 -0.031 0.000 1.256 41 G CA 1.124 46.168 45.100 -0.094 0.000 0.890 41 G HN -0.361 7.914 8.290 -0.025 0.000 0.486 42 T N -3.153 111.387 114.554 -0.024 0.000 2.903 42 T HA 0.825 nan 4.350 nan 0.000 0.299 42 T C -2.566 172.221 174.700 0.145 0.000 1.093 42 T CA -1.949 60.190 62.100 0.066 0.000 1.002 42 T CB 3.569 72.460 68.868 0.038 0.000 1.127 42 T HN -0.006 8.181 8.240 -0.087 0.000 0.488 43 Y N 1.688 122.058 120.300 0.117 0.000 2.352 43 Y HA 0.496 nan 4.550 nan 0.000 0.339 43 Y C -2.504 173.556 175.900 0.267 0.000 0.992 43 Y CA -2.092 56.119 58.100 0.186 0.000 1.100 43 Y CB 2.946 41.523 38.460 0.196 0.000 1.192 43 Y HN 0.658 9.151 8.280 0.356 0.000 0.458 44 E N 6.377 126.560 120.200 -0.029 0.000 2.234 44 E HA 0.481 nan 4.350 nan 0.000 0.266 44 E C -0.645 175.995 176.600 0.066 0.000 0.877 44 E CA -2.218 54.251 56.400 0.115 0.000 0.758 44 E CB 3.516 33.239 29.700 0.038 0.000 1.170 44 E HN 0.737 8.868 8.360 -0.381 0.000 0.415 45 S N 3.631 119.479 115.700 0.247 0.000 2.634 45 S HA 0.211 nan 4.470 nan 0.000 0.261 45 S C 0.076 174.744 174.600 0.114 0.000 1.271 45 S CA 0.344 58.675 58.200 0.218 0.000 0.985 45 S CB 0.617 63.966 63.200 0.248 0.000 0.968 45 S HN 0.002 8.519 8.310 0.345 0.000 0.568 46 A N -0.038 122.840 122.820 0.097 0.000 2.475 46 A HA -0.073 nan 4.320 nan 0.000 0.239 46 A C 0.844 178.460 177.584 0.053 0.000 1.087 46 A CA 1.231 53.307 52.037 0.065 0.000 0.779 46 A CB 0.124 19.154 19.000 0.051 0.000 1.036 46 A HN 0.341 8.557 8.150 0.110 0.000 0.506 47 V N -3.673 116.262 119.914 0.036 0.000 0.404 47 V HA -0.372 nan 4.120 nan 0.000 0.091 47 V C 0.815 176.922 176.094 0.020 0.000 2.708 47 V CA 1.522 63.836 62.300 0.023 0.000 3.794 47 V CB -1.272 30.563 31.823 0.020 0.000 1.058 47 V HN 0.670 8.880 8.190 0.033 0.000 1.110 48 G N 0.476 109.295 108.800 0.031 0.000 2.143 48 G HA2 -0.337 nan 3.960 nan 0.000 0.248 48 G HA3 -0.337 nan 3.960 nan 0.000 0.248 48 G C -0.515 174.386 174.900 0.001 0.000 0.991 48 G CA 0.082 45.197 45.100 0.025 0.000 0.689 48 G HN 0.143 8.387 8.290 0.046 0.074 0.522 49 N N -0.811 117.880 118.700 -0.014 0.000 2.482 49 N HA 0.024 nan 4.740 nan 0.000 0.260 49 N C 1.079 176.532 175.510 -0.095 0.000 1.236 49 N CA -1.218 51.798 53.050 -0.057 0.000 0.938 49 N CB 0.350 38.789 38.487 -0.080 0.000 1.128 49 N HN -0.789 7.548 8.380 0.001 0.043 0.448 50 A N 0.281 123.030 122.820 -0.119 0.000 2.234 50 A HA -0.255 nan 4.320 nan 0.000 0.216 50 A C -0.047 177.370 177.584 -0.278 0.000 1.167 50 A CA 2.118 54.070 52.037 -0.142 0.000 0.698 50 A CB -0.131 18.808 19.000 -0.101 0.000 0.779 50 A HN 0.468 8.559 8.150 -0.098 0.000 0.475 51 E N -3.027 116.884 120.200 -0.482 0.000 2.738 51 E HA 0.102 nan 4.350 nan 0.000 0.347 51 E C -1.316 175.070 176.600 -0.357 0.000 1.077 51 E CA 0.068 56.178 56.400 -0.484 0.000 0.755 51 E CB 0.791 30.094 29.700 -0.663 0.000 1.576 51 E HN -0.384 7.647 8.360 -0.547 0.000 0.379 52 S N 0.677 116.299 115.700 -0.130 0.000 2.573 52 S HA 0.178 nan 4.470 nan 0.000 0.244 52 S C 0.377 175.083 174.600 0.177 0.000 0.984 52 S CA -0.274 57.993 58.200 0.111 0.000 1.001 52 S CB 0.838 64.141 63.200 0.171 0.000 0.788 52 S HN 0.510 8.646 8.310 -0.107 0.110 0.456 53 R N 2.111 122.567 120.500 -0.073 0.000 2.357 53 R HA 0.315 nan 4.340 nan 0.000 0.296 53 R C -1.403 174.769 176.300 -0.212 0.000 1.052 53 R CA 0.316 56.416 56.100 0.001 0.000 0.988 53 R CB 1.459 31.739 30.300 -0.033 0.000 1.025 53 R HN -0.411 7.659 8.270 -0.184 0.089 0.469 54 Y N 0.411 120.812 120.300 0.168 0.000 2.492 54 Y HA 0.156 nan 4.550 nan 0.000 0.346 54 Y C -0.943 174.991 175.900 0.057 0.000 0.997 54 Y CA -1.438 56.725 58.100 0.105 0.000 1.025 54 Y CB 3.899 42.411 38.460 0.086 0.000 1.263 54 Y HN 0.091 8.608 8.280 0.395 0.000 0.454 55 V N 2.958 122.958 119.914 0.144 0.000 2.637 55 V HA 0.205 nan 4.120 nan 0.000 0.296 55 V C -0.983 175.148 176.094 0.062 0.000 1.046 55 V CA 1.505 63.852 62.300 0.079 0.000 1.066 55 V CB -0.806 31.046 31.823 0.047 0.000 0.968 55 V HN 0.748 9.021 8.190 0.138 0.000 0.483 56 L N 3.656 124.917 121.223 0.063 0.000 2.354 56 L HA 0.940 nan 4.340 nan 0.000 0.269 56 L C -1.705 175.212 176.870 0.077 0.000 1.005 56 L CA -1.564 53.326 54.840 0.083 0.000 0.819 56 L CB 3.142 45.252 42.059 0.085 0.000 1.311 56 L HN 0.003 8.264 8.230 0.052 0.000 0.423 57 T N 2.143 116.769 114.554 0.120 0.000 2.933 57 T HA 0.708 nan 4.350 nan 0.000 0.305 57 T C -1.560 173.251 174.700 0.185 0.000 1.092 57 T CA -0.855 61.313 62.100 0.113 0.000 1.008 57 T CB 3.073 71.986 68.868 0.074 0.000 1.102 57 T HN -0.108 8.228 8.240 0.159 0.000 0.469 58 G N 3.807 112.717 108.800 0.183 0.000 2.650 58 G HA2 0.741 nan 3.960 nan 0.000 0.310 58 G HA3 0.741 nan 3.960 nan 0.000 0.310 58 G C -2.807 172.206 174.900 0.187 0.000 1.270 58 G CA 0.629 45.864 45.100 0.225 0.000 0.810 58 G HN 0.156 8.530 8.290 0.139 0.000 0.493 59 R N -2.543 118.082 120.500 0.209 0.000 2.668 59 R HA 0.980 nan 4.340 nan 0.000 0.272 59 R C -2.083 174.370 176.300 0.255 0.000 1.019 59 R CA -2.042 54.166 56.100 0.180 0.000 0.894 59 R CB 4.739 35.093 30.300 0.090 0.000 1.228 59 R HN 0.321 8.736 8.270 0.242 0.000 0.460 60 Y N -1.502 118.834 120.300 0.061 0.000 2.609 60 Y HA 0.600 nan 4.550 nan 0.000 0.342 60 Y C -1.907 174.020 175.900 0.045 0.000 1.058 60 Y CA -2.721 55.415 58.100 0.060 0.000 1.055 60 Y CB 2.249 40.735 38.460 0.044 0.000 1.292 60 Y HN 0.341 8.663 8.280 0.070 0.000 0.476 61 D N 0.875 121.271 120.400 -0.007 0.000 2.342 61 D HA -0.002 nan 4.640 nan 0.000 0.260 61 D C 0.247 176.439 176.300 -0.181 0.000 1.278 61 D CA -0.242 53.701 54.000 -0.094 0.000 0.910 61 D CB 0.155 40.980 40.800 0.042 0.000 1.079 61 D HN -0.255 8.216 8.370 0.168 0.000 0.496 62 S N 4.338 119.786 115.700 -0.421 0.000 2.562 62 S HA -0.006 nan 4.470 nan 0.000 0.221 62 S C 0.461 175.045 174.600 -0.028 0.000 0.975 62 S CA 0.965 59.020 58.200 -0.242 0.000 0.918 62 S CB 0.254 63.255 63.200 -0.333 0.000 0.772 62 S HN 0.036 8.069 8.310 -0.461 0.000 0.531 63 A N 2.418 125.225 122.820 -0.022 0.000 3.204 63 A HA 0.393 nan 4.320 nan 0.000 0.327 63 A C -2.444 175.162 177.584 0.036 0.000 0.998 63 A CA -2.028 50.019 52.037 0.017 0.000 0.891 63 A CB 0.009 19.008 19.000 -0.000 0.000 1.061 63 A HN -0.500 7.767 8.150 -0.056 -0.150 0.478 64 P HA 0.025 nan 4.420 nan 0.000 0.274 64 P C -1.387 175.951 177.300 0.063 0.000 1.256 64 P CA -0.478 62.669 63.100 0.078 0.000 0.795 64 P CB 1.072 32.847 31.700 0.125 0.000 1.038 65 A N 0.131 122.986 122.820 0.057 0.000 2.386 65 A HA 0.036 nan 4.320 nan 0.000 0.248 65 A C 0.914 178.528 177.584 0.050 0.000 1.082 65 A CA -0.087 51.978 52.037 0.046 0.000 0.789 65 A CB 0.562 19.585 19.000 0.039 0.000 1.025 65 A HN 0.220 8.408 8.150 0.064 0.000 0.490 66 T N -2.957 111.622 114.554 0.041 0.000 3.054 66 T HA -0.053 nan 4.350 nan 0.000 0.259 66 T C -0.065 174.655 174.700 0.034 0.000 1.092 66 T CA 0.472 62.596 62.100 0.039 0.000 1.121 66 T CB -0.233 68.655 68.868 0.033 0.000 0.912 66 T HN 0.223 8.484 8.240 0.035 0.000 0.489 67 D N 1.569 121.987 120.400 0.030 0.000 2.232 67 D HA -0.067 nan 4.640 nan 0.000 0.242 67 D C 1.493 177.810 176.300 0.028 0.000 1.330 67 D CA -0.696 53.319 54.000 0.026 0.000 0.954 67 D CB 0.266 41.079 40.800 0.022 0.000 1.202 67 D HN -0.270 8.117 8.370 0.029 0.000 0.530 68 G N -3.943 104.871 108.800 0.023 0.000 3.375 68 G HA2 -0.096 nan 3.960 nan 0.000 0.247 68 G HA3 -0.096 nan 3.960 nan 0.000 0.247 68 G C -0.596 174.317 174.900 0.022 0.000 1.343 68 G CA -0.358 44.754 45.100 0.021 0.000 1.368 68 G HN 0.098 8.400 8.290 0.020 0.000 0.549 69 S N 1.414 117.133 115.700 0.030 0.000 2.576 69 S HA -0.022 nan 4.470 nan 0.000 0.276 69 S C 0.542 175.168 174.600 0.042 0.000 1.339 69 S CA 0.691 58.912 58.200 0.035 0.000 1.039 69 S CB 1.043 64.267 63.200 0.041 0.000 0.902 69 S HN -0.739 7.630 8.310 0.035 -0.038 0.516 70 G N 1.425 110.250 108.800 0.042 0.000 2.634 70 G HA2 0.087 nan 3.960 nan 0.000 0.255 70 G HA3 0.087 nan 3.960 nan 0.000 0.255 70 G C -0.927 174.042 174.900 0.115 0.000 1.205 70 G CA -0.381 44.754 45.100 0.058 0.000 0.884 70 G HN -0.056 8.323 8.290 0.036 -0.068 0.549 71 T N 3.916 118.584 114.554 0.190 0.000 2.727 71 T HA 0.119 nan 4.350 nan 0.000 0.298 71 T C -0.572 174.256 174.700 0.214 0.000 0.942 71 T CA 0.139 62.381 62.100 0.238 0.000 0.997 71 T CB 0.162 69.246 68.868 0.359 0.000 0.917 71 T HN -0.040 8.329 8.240 0.214 0.000 0.487 72 A N 7.907 130.825 122.820 0.163 0.000 2.440 72 A HA 0.742 nan 4.320 nan 0.000 0.251 72 A C -1.972 175.719 177.584 0.179 0.000 1.089 72 A CA -0.189 51.934 52.037 0.142 0.000 0.779 72 A CB 0.595 19.653 19.000 0.096 0.000 1.022 72 A HN 0.663 8.899 8.150 0.143 0.000 0.492 73 L N -2.262 119.069 121.223 0.180 0.000 2.600 73 L HA 1.094 nan 4.340 nan 0.000 0.257 73 L C -1.795 175.179 176.870 0.172 0.000 1.048 73 L CA -1.628 53.346 54.840 0.224 0.000 0.869 73 L CB 3.552 45.784 42.059 0.289 0.000 1.482 73 L HN 0.532 8.854 8.230 0.153 0.000 0.408 74 G N -3.193 105.728 108.800 0.201 0.000 2.646 74 G HA2 0.743 nan 3.960 nan 0.000 0.291 74 G HA3 0.743 nan 3.960 nan 0.000 0.291 74 G C -3.426 171.620 174.900 0.244 0.000 1.445 74 G CA 0.722 45.877 45.100 0.092 0.000 0.814 74 G HN -0.113 8.328 8.290 0.252 0.000 0.495 75 W N -3.123 118.238 121.300 0.103 0.000 3.074 75 W HA 0.765 nan 4.660 nan 0.000 0.332 75 W C -2.524 174.091 176.519 0.159 0.000 1.253 75 W CA -1.788 55.606 57.345 0.083 0.000 1.180 75 W CB 1.487 30.947 29.460 -0.000 0.000 1.445 75 W HN -0.058 7.934 8.180 -0.314 0.000 0.573 76 T N 1.275 115.987 114.554 0.263 0.000 2.841 76 T HA 0.653 nan 4.350 nan 0.000 0.283 76 T C -1.743 173.039 174.700 0.137 0.000 1.000 76 T CA -0.374 61.811 62.100 0.143 0.000 0.977 76 T CB 1.802 70.696 68.868 0.044 0.000 0.979 76 T HN 0.270 8.694 8.240 0.307 0.000 0.446 77 V N 4.238 124.136 119.914 -0.028 0.000 2.409 77 V HA 0.572 nan 4.120 nan 0.000 0.291 77 V C -1.669 174.046 176.094 -0.632 0.000 1.020 77 V CA -1.201 60.877 62.300 -0.371 0.000 0.848 77 V CB 2.230 33.586 31.823 -0.778 0.000 0.990 77 V HN 0.302 8.474 8.190 -0.029 0.000 0.430 78 A N 5.708 128.278 122.820 -0.417 0.000 2.320 78 A HA 0.367 nan 4.320 nan 0.000 0.287 78 A C 0.208 177.542 177.584 -0.416 0.000 1.181 78 A CA -1.472 50.352 52.037 -0.354 0.000 0.831 78 A CB 0.810 19.742 19.000 -0.114 0.000 1.102 78 A HN 0.511 8.509 8.150 -0.254 0.000 0.513 79 W N 5.535 126.784 121.300 -0.085 0.000 1.395 79 W HA -0.110 nan 4.660 nan 0.000 0.451 79 W C -1.419 175.147 176.519 0.079 0.000 0.619 79 W CA -1.262 55.967 57.345 -0.194 0.000 2.212 79 W CB -0.950 28.316 29.460 -0.322 0.000 1.537 79 W HN 0.601 8.679 8.180 -0.170 0.000 0.275 80 K N 1.013 121.610 120.400 0.328 0.000 2.443 80 K HA 0.530 nan 4.320 nan 0.000 0.252 80 K C -1.884 174.891 176.600 0.291 0.000 0.933 80 K CA -0.982 55.472 56.287 0.278 0.000 0.792 80 K CB 2.525 35.091 32.500 0.110 0.000 1.185 80 K HN -0.371 7.950 8.250 0.255 0.082 0.425 81 N N 4.143 122.958 118.700 0.192 0.000 3.550 81 N HA 0.337 nan 4.740 nan 0.000 0.345 81 N C 0.807 176.335 175.510 0.031 0.000 1.647 81 N CA -0.952 52.118 53.050 0.033 0.000 0.737 81 N CB 1.150 39.504 38.487 -0.221 0.000 2.178 81 N HN 0.563 9.077 8.380 0.223 0.000 0.638 82 N N -0.688 118.009 118.700 -0.005 0.000 2.461 82 N HA 0.067 nan 4.740 nan 0.000 0.188 82 N C 0.334 175.605 175.510 -0.399 0.000 1.134 82 N CA 1.550 54.465 53.050 -0.225 0.000 0.878 82 N CB 0.229 38.484 38.487 -0.386 0.000 0.972 82 N HN 0.186 8.602 8.380 0.061 0.000 0.456 83 Y N -3.193 117.092 120.300 -0.025 0.000 2.426 83 Y HA 0.062 nan 4.550 nan 0.000 0.249 83 Y C -0.482 175.434 175.900 0.026 0.000 1.103 83 Y CA 0.609 58.706 58.100 -0.004 0.000 1.256 83 Y CB 1.933 40.383 38.460 -0.017 0.000 1.208 83 Y HN -0.111 8.572 8.280 0.208 -0.278 0.519 84 R N -1.502 119.107 120.500 0.181 0.000 2.579 84 R HA 0.185 nan 4.340 nan 0.000 0.260 84 R C -2.926 173.463 176.300 0.148 0.000 1.103 84 R CA 0.079 56.285 56.100 0.176 0.000 0.942 84 R CB 2.942 33.397 30.300 0.258 0.000 1.251 84 R HN -0.761 7.629 8.270 0.142 -0.036 0.450 85 N N 4.203 122.928 118.700 0.043 0.000 2.504 85 N HA 0.345 nan 4.740 nan 0.000 0.280 85 N C -0.884 174.499 175.510 -0.213 0.000 1.052 85 N CA -0.000 52.993 53.050 -0.094 0.000 0.887 85 N CB 0.900 39.241 38.487 -0.243 0.000 1.323 85 N HN 0.185 8.584 8.380 0.032 0.000 0.509 86 A N 2.330 125.108 122.820 -0.071 0.000 2.345 86 A HA 0.137 nan 4.320 nan 0.000 0.225 86 A C 0.428 178.017 177.584 0.009 0.000 1.243 86 A CA -0.411 51.608 52.037 -0.030 0.000 0.875 86 A CB 0.694 19.691 19.000 -0.005 0.000 0.929 86 A HN 0.871 9.054 8.150 0.054 0.000 0.502 87 H N -0.914 118.212 119.070 0.093 0.000 2.527 87 H HA -0.447 nan 4.556 nan 0.000 0.321 87 H C -1.713 173.649 175.328 0.057 0.000 1.092 87 H CA 0.965 57.051 56.048 0.063 0.000 1.118 87 H CB -2.804 26.977 29.762 0.032 0.000 1.536 87 H HN -0.054 8.263 8.280 -0.318 -0.228 0.407 88 S N -4.654 111.148 115.700 0.170 0.000 2.615 88 S HA 0.786 nan 4.470 nan 0.000 0.269 88 S C -2.670 172.054 174.600 0.206 0.000 1.161 88 S CA -0.574 57.730 58.200 0.173 0.000 0.817 88 S CB 4.224 67.512 63.200 0.146 0.000 1.131 88 S HN -0.246 8.162 8.310 0.163 0.000 0.467 89 A N -1.718 121.181 122.820 0.131 0.000 2.488 89 A HA 0.677 nan 4.320 nan 0.000 0.298 89 A C -2.381 175.199 177.584 -0.005 0.000 1.044 89 A CA -0.262 51.762 52.037 -0.022 0.000 0.693 89 A CB 3.315 22.278 19.000 -0.062 0.000 1.272 89 A HN 0.129 8.343 8.150 0.105 0.000 0.402 90 T N 3.834 118.331 114.554 -0.095 0.000 2.823 90 T HA 0.732 nan 4.350 nan 0.000 0.279 90 T C -0.838 173.670 174.700 -0.320 0.000 0.998 90 T CA -1.105 60.835 62.100 -0.267 0.000 0.994 90 T CB 1.782 70.364 68.868 -0.476 0.000 0.960 90 T HN 0.245 8.335 8.240 -0.250 0.000 0.448 91 T N 1.276 115.649 114.554 -0.300 0.000 2.794 91 T HA 0.692 nan 4.350 nan 0.000 0.280 91 T C -0.858 173.649 174.700 -0.322 0.000 0.987 91 T CA -2.608 59.367 62.100 -0.209 0.000 0.993 91 T CB 1.153 69.953 68.868 -0.112 0.000 0.939 91 T HN 0.220 8.301 8.240 -0.266 0.000 0.449 92 W N 4.310 125.276 121.300 -0.557 0.000 2.391 92 W HA 0.522 nan 4.660 nan 0.000 0.311 92 W C -1.255 174.940 176.519 -0.541 0.000 1.087 92 W CA -1.467 55.502 57.345 -0.627 0.000 1.209 92 W CB 2.035 30.707 29.460 -1.314 0.000 1.273 92 W HN 0.649 8.708 8.180 -0.201 0.000 0.482 93 S N 2.333 117.983 115.700 -0.084 0.000 2.473 93 S HA 0.733 nan 4.470 nan 0.000 0.307 93 S C -1.436 173.169 174.600 0.008 0.000 1.094 93 S CA -1.753 56.417 58.200 -0.049 0.000 1.070 93 S CB 1.274 64.456 63.200 -0.029 0.000 1.019 93 S HN 0.307 8.599 8.310 -0.030 0.000 0.480 94 G N 3.761 112.587 108.800 0.043 0.000 2.500 94 G HA2 0.631 nan 3.960 nan 0.000 0.299 94 G HA3 0.631 nan 3.960 nan 0.000 0.299 94 G C -3.416 171.553 174.900 0.116 0.000 1.242 94 G CA 0.774 45.928 45.100 0.090 0.000 0.859 94 G HN 0.386 8.705 8.290 0.048 0.000 0.481 95 Q N -3.186 116.694 119.800 0.133 0.000 2.379 95 Q HA 0.713 nan 4.340 nan 0.000 0.278 95 Q C -2.403 173.700 176.000 0.171 0.000 1.068 95 Q CA -2.169 53.725 55.803 0.151 0.000 0.816 95 Q CB 4.430 33.234 28.738 0.110 0.000 1.387 95 Q HN -0.029 8.321 8.270 0.133 0.000 0.413 96 Y N 2.578 122.913 120.300 0.058 0.000 2.327 96 Y HA 0.379 nan 4.550 nan 0.000 0.336 96 Y C -2.322 173.622 175.900 0.073 0.000 1.035 96 Y CA -0.745 57.374 58.100 0.033 0.000 1.165 96 Y CB 1.277 39.740 38.460 0.006 0.000 1.181 96 Y HN 0.318 8.779 8.280 0.302 0.000 0.494 97 V N 9.325 128.932 119.914 -0.512 0.000 2.376 97 V HA 0.375 nan 4.120 nan 0.000 0.287 97 V C -0.946 174.766 176.094 -0.636 0.000 1.015 97 V CA -1.170 60.870 62.300 -0.433 0.000 0.834 97 V CB 1.094 32.832 31.823 -0.143 0.000 1.001 97 V HN 0.419 8.385 8.190 -0.373 0.000 0.428 98 G N 3.514 111.946 108.800 -0.612 0.000 2.543 98 G HA2 0.482 nan 3.960 nan 0.000 0.290 98 G HA3 0.482 nan 3.960 nan 0.000 0.290 98 G C -0.894 173.960 174.900 -0.076 0.000 1.310 98 G CA -1.020 43.888 45.100 -0.319 0.000 1.025 98 G HN 0.269 8.289 8.290 -0.450 0.000 0.502 99 G N -1.530 107.281 108.800 0.018 0.000 2.341 99 G HA2 -0.231 nan 3.960 nan 0.000 0.196 99 G HA3 -0.231 nan 3.960 nan 0.000 0.196 99 G C 0.171 175.095 174.900 0.040 0.000 1.231 99 G CA -0.554 44.563 45.100 0.028 0.000 1.155 99 G HN -0.144 8.187 8.290 0.068 0.000 0.529 100 A N 2.940 125.779 122.820 0.031 0.000 1.902 100 A HA -0.094 nan 4.320 nan 0.000 0.217 100 A C 0.162 177.769 177.584 0.039 0.000 1.181 100 A CA 1.772 53.828 52.037 0.031 0.000 0.623 100 A CB 0.089 19.104 19.000 0.024 0.000 0.818 100 A HN 0.288 8.453 8.150 0.025 0.000 0.443 101 E N -1.358 118.870 120.200 0.047 0.000 2.675 101 E HA 0.187 nan 4.350 nan 0.000 0.236 101 E C -1.686 174.970 176.600 0.094 0.000 1.059 101 E CA -2.163 54.278 56.400 0.069 0.000 0.775 101 E CB 0.104 29.841 29.700 0.062 0.000 1.356 101 E HN -0.056 8.328 8.360 0.040 0.000 0.403 102 A N 4.492 127.389 122.820 0.129 0.000 2.477 102 A HA 0.171 nan 4.320 nan 0.000 0.246 102 A C -0.964 176.828 177.584 0.346 0.000 1.078 102 A CA 0.488 52.642 52.037 0.196 0.000 0.770 102 A CB 0.469 19.658 19.000 0.315 0.000 1.011 102 A HN 0.551 8.769 8.150 0.114 0.000 0.494 103 R N -1.105 119.558 120.500 0.272 0.000 2.764 103 R HA 0.753 nan 4.340 nan 0.000 0.270 103 R C -2.416 173.998 176.300 0.190 0.000 1.014 103 R CA -2.099 54.220 56.100 0.365 0.000 0.904 103 R CB 3.081 33.543 30.300 0.269 0.000 1.236 103 R HN 0.237 8.559 8.270 0.085 0.000 0.466 104 I N 0.071 120.746 120.570 0.174 0.000 2.389 104 I HA 0.377 nan 4.170 nan 0.000 0.288 104 I C -1.877 174.405 176.117 0.275 0.000 0.999 104 I CA -1.212 60.166 61.300 0.130 0.000 1.129 104 I CB 1.929 39.880 38.000 -0.081 0.000 1.288 104 I HN 0.114 8.507 8.210 0.304 0.000 0.444 105 N N 8.729 127.556 118.700 0.211 0.000 2.419 105 N HA 0.590 nan 4.740 nan 0.000 0.277 105 N C -1.535 174.107 175.510 0.220 0.000 1.006 105 N CA -0.210 52.966 53.050 0.211 0.000 0.923 105 N CB 1.960 40.525 38.487 0.131 0.000 1.140 105 N HN 0.175 8.654 8.380 0.164 0.000 0.488 106 T N 0.031 114.753 114.554 0.281 0.000 2.906 106 T HA 0.686 nan 4.350 nan 0.000 0.295 106 T C -1.075 173.759 174.700 0.224 0.000 1.061 106 T CA -2.195 60.071 62.100 0.276 0.000 1.000 106 T CB 2.919 72.056 68.868 0.449 0.000 1.103 106 T HN 0.677 9.103 8.240 0.311 0.000 0.486 107 Q N 2.035 121.902 119.800 0.111 0.000 2.266 107 Q HA 0.825 nan 4.340 nan 0.000 0.261 107 Q C -1.204 174.768 176.000 -0.046 0.000 0.985 107 Q CA -1.404 54.388 55.803 -0.019 0.000 0.873 107 Q CB 3.799 32.493 28.738 -0.072 0.000 1.306 107 Q HN 0.183 8.502 8.270 0.082 0.000 0.447 108 W N -1.989 119.220 121.300 -0.152 0.000 2.864 108 W HA 0.867 nan 4.660 nan 0.000 0.343 108 W C -2.414 173.927 176.519 -0.298 0.000 1.109 108 W CA -2.443 54.669 57.345 -0.389 0.000 1.192 108 W CB 3.072 32.054 29.460 -0.797 0.000 1.426 108 W HN 0.852 8.488 8.180 -0.740 0.100 0.529 109 L N 0.527 121.770 121.223 0.032 0.000 2.349 109 L HA 0.616 nan 4.340 nan 0.000 0.278 109 L C -2.039 174.870 176.870 0.065 0.000 0.996 109 L CA -1.115 53.753 54.840 0.047 0.000 0.825 109 L CB 1.993 44.027 42.059 -0.042 0.000 1.243 109 L HN 0.273 8.455 8.230 -0.080 0.000 0.412 110 L N 5.900 127.215 121.223 0.153 0.000 2.277 110 L HA 0.624 nan 4.340 nan 0.000 0.284 110 L C -1.739 175.141 176.870 0.016 0.000 1.028 110 L CA -1.405 53.452 54.840 0.028 0.000 0.835 110 L CB 1.817 43.858 42.059 -0.030 0.000 1.215 110 L HN 0.499 8.875 8.230 0.243 0.000 0.425 111 T N 10.855 125.411 114.554 0.002 0.000 2.795 111 T HA 0.469 nan 4.350 nan 0.000 0.282 111 T C -0.820 173.884 174.700 0.006 0.000 0.980 111 T CA -0.736 61.362 62.100 -0.004 0.000 1.012 111 T CB 1.177 70.040 68.868 -0.009 0.000 0.936 111 T HN 0.572 8.811 8.240 -0.001 0.000 0.457 112 S N 6.000 121.693 115.700 -0.012 0.000 2.525 112 S HA 0.493 nan 4.470 nan 0.000 0.290 112 S C 0.047 174.640 174.600 -0.011 0.000 1.152 112 S CA -0.196 58.003 58.200 -0.002 0.000 1.072 112 S CB 2.352 65.533 63.200 -0.032 0.000 1.027 112 S HN 0.365 8.656 8.310 -0.032 0.000 0.500 113 G N 3.705 112.513 108.800 0.014 0.000 2.299 113 G HA2 -0.127 nan 3.960 nan 0.000 0.256 113 G HA3 -0.127 nan 3.960 nan 0.000 0.256 113 G C -0.454 174.419 174.900 -0.045 0.000 1.259 113 G CA 0.391 45.486 45.100 -0.009 0.000 0.943 113 G HN -0.119 8.202 8.290 0.052 0.000 0.479 114 T N -1.286 113.233 114.554 -0.058 0.000 2.907 114 T HA 0.234 nan 4.350 nan 0.000 0.290 114 T C -0.272 174.390 174.700 -0.064 0.000 1.066 114 T CA -2.284 59.768 62.100 -0.081 0.000 1.012 114 T CB 2.443 71.238 68.868 -0.121 0.000 1.184 114 T HN -0.419 7.792 8.240 -0.048 0.000 0.522 115 T N -3.016 111.502 114.554 -0.061 0.000 2.813 115 T HA 0.132 nan 4.350 nan 0.000 0.297 115 T C 1.651 176.334 174.700 -0.027 0.000 1.036 115 T CA -0.481 61.596 62.100 -0.038 0.000 1.044 115 T CB 1.113 69.964 68.868 -0.028 0.000 0.993 115 T HN -0.065 8.131 8.240 -0.073 0.000 0.535 116 E N 1.745 121.941 120.200 -0.007 0.000 2.204 116 E HA -0.261 nan 4.350 nan 0.000 0.195 116 E C 1.677 178.300 176.600 0.038 0.000 0.990 116 E CA 2.502 58.908 56.400 0.010 0.000 0.821 116 E CB -0.588 29.121 29.700 0.015 0.000 0.750 116 E HN 0.631 8.986 8.360 -0.008 0.000 0.477 117 A N -0.359 122.486 122.820 0.042 0.000 1.933 117 A HA -0.130 nan 4.320 nan 0.000 0.218 117 A C 0.875 178.529 177.584 0.116 0.000 1.175 117 A CA 2.424 54.514 52.037 0.087 0.000 0.628 117 A CB -0.409 18.632 19.000 0.068 0.000 0.814 117 A HN 0.067 8.209 8.150 0.025 0.022 0.444 118 N N -3.207 115.485 118.700 -0.014 0.000 2.322 118 N HA 0.049 nan 4.740 nan 0.000 0.194 118 N C 0.663 175.964 175.510 -0.350 0.000 1.126 118 N CA 0.049 52.970 53.050 -0.216 0.000 0.845 118 N CB 0.165 38.521 38.487 -0.219 0.000 0.976 118 N HN -0.525 7.734 8.380 -0.027 0.104 0.475 119 A N 1.220 123.968 122.820 -0.120 0.000 2.070 119 A HA -0.150 nan 4.320 nan 0.000 0.220 119 A C 1.611 179.156 177.584 -0.065 0.000 1.159 119 A CA 2.773 54.761 52.037 -0.082 0.000 0.656 119 A CB -0.928 18.073 19.000 0.002 0.000 0.800 119 A HN -0.478 7.463 8.150 -0.023 0.196 0.453 120 W N -4.230 117.067 121.300 -0.005 0.000 2.421 120 W HA -0.202 nan 4.660 nan 0.000 0.270 120 W C 0.434 176.949 176.519 -0.006 0.000 1.233 120 W CA 1.258 58.599 57.345 -0.007 0.000 1.226 120 W CB -0.803 28.652 29.460 -0.007 0.000 1.121 120 W HN -0.226 8.023 8.180 0.148 0.020 0.579 121 K N -1.399 118.603 120.400 -0.663 0.000 2.498 121 K HA 0.288 nan 4.320 nan 0.000 0.207 121 K C 0.646 177.062 176.600 -0.305 0.000 1.033 121 K CA -0.149 55.793 56.287 -0.576 0.000 1.138 121 K CB 0.029 31.865 32.500 -1.107 0.000 0.860 121 K HN -0.506 7.127 8.250 -0.964 0.038 0.490 122 S N 0.368 115.951 115.700 -0.195 0.000 2.436 122 S HA -0.097 nan 4.470 nan 0.000 0.228 122 S C -0.624 173.937 174.600 -0.065 0.000 1.014 122 S CA 2.361 60.489 58.200 -0.120 0.000 0.950 122 S CB 1.404 64.552 63.200 -0.087 0.000 0.784 122 S HN -0.414 7.731 8.310 -0.168 0.064 0.504 123 T N 3.226 117.757 114.554 -0.039 0.000 2.840 123 T HA 0.405 nan 4.350 nan 0.000 0.287 123 T C -1.257 173.443 174.700 -0.000 0.000 0.991 123 T CA -0.448 61.645 62.100 -0.013 0.000 0.964 123 T CB 1.881 70.742 68.868 -0.012 0.000 0.954 123 T HN -0.546 7.673 8.240 -0.036 0.000 0.438 124 L N 5.492 126.734 121.223 0.033 0.000 2.360 124 L HA 0.523 nan 4.340 nan 0.000 0.271 124 L C -1.411 175.466 176.870 0.011 0.000 1.057 124 L CA -0.699 54.175 54.840 0.057 0.000 0.803 124 L CB 2.183 44.336 42.059 0.157 0.000 1.207 124 L HN 0.335 8.593 8.230 0.047 0.000 0.445 125 V N 1.461 121.261 119.914 -0.189 0.000 2.709 125 V HA 0.693 nan 4.120 nan 0.000 0.308 125 V C -1.731 173.809 176.094 -0.923 0.000 1.062 125 V CA -1.760 60.244 62.300 -0.494 0.000 0.901 125 V CB 2.873 34.531 31.823 -0.275 0.000 1.003 125 V HN -0.026 8.077 8.190 -0.147 0.000 0.425 126 G N 5.517 113.256 108.800 -1.769 0.000 2.731 126 G HA2 0.426 nan 3.960 nan 0.000 0.309 126 G HA3 0.426 nan 3.960 nan 0.000 0.309 126 G C -3.585 170.531 174.900 -1.307 0.000 1.273 126 G CA 0.096 44.280 45.100 -1.526 0.000 0.798 126 G HN 0.031 7.205 8.290 -1.860 0.000 0.509 127 H N -4.980 113.706 119.070 -0.639 0.000 3.016 127 H HA 0.748 nan 4.556 nan 0.000 0.362 127 H C -2.020 173.425 175.328 0.196 0.000 1.233 127 H CA -1.818 54.111 56.048 -0.199 0.000 1.124 127 H CB 3.623 33.310 29.762 -0.125 0.000 1.850 127 H HN -0.002 7.806 8.280 -0.786 0.000 0.549 128 D N -1.443 119.207 120.400 0.416 0.000 2.736 128 D HA 0.191 nan 4.640 nan 0.000 0.223 128 D C -2.098 174.320 176.300 0.196 0.000 1.231 128 D CA -0.309 53.872 54.000 0.301 0.000 0.818 128 D CB 4.322 45.361 40.800 0.400 0.000 1.587 128 D HN 0.102 8.621 8.370 0.421 0.104 0.463 129 T N 3.025 117.581 114.554 0.003 0.000 2.824 129 T HA 0.695 nan 4.350 nan 0.000 0.282 129 T C -1.711 172.924 174.700 -0.109 0.000 0.993 129 T CA -0.745 61.399 62.100 0.074 0.000 0.967 129 T CB 1.476 70.416 68.868 0.120 0.000 0.960 129 T HN 0.002 8.185 8.240 -0.095 0.000 0.441 130 F N 4.745 124.857 119.950 0.271 0.000 2.469 130 F HA 0.645 nan 4.527 nan 0.000 0.332 130 F C -0.717 175.387 175.800 0.507 0.000 1.103 130 F CA -1.546 56.675 58.000 0.369 0.000 0.979 130 F CB 2.721 41.920 39.000 0.332 0.000 1.137 130 F HN 0.460 9.061 8.300 0.502 0.000 0.463 131 T N -1.579 113.395 114.554 0.701 0.000 2.858 131 T HA 0.621 nan 4.350 nan 0.000 0.285 131 T C 0.187 175.164 174.700 0.461 0.000 1.052 131 T CA -1.970 60.488 62.100 0.597 0.000 1.009 131 T CB 3.059 72.132 68.868 0.341 0.000 1.241 131 T HN 0.884 9.496 8.240 0.620 0.000 0.542 132 K N -0.891 119.581 120.400 0.121 0.000 2.426 132 K HA 0.130 nan 4.320 nan 0.000 0.193 132 K C -0.676 176.012 176.600 0.147 0.000 1.028 132 K CA 1.402 57.616 56.287 -0.122 0.000 1.047 132 K CB 0.430 32.741 32.500 -0.316 0.000 0.821 132 K HN 0.496 8.831 8.250 0.141 0.000 0.513 133 V N 0.000 120.026 119.914 0.187 0.000 2.409 133 V HA 0.000 nan 4.120 nan 0.000 0.244 133 V CA 0.000 62.331 62.300 0.053 0.000 1.235 133 V CB 0.000 31.846 31.823 0.039 0.000 1.184 133 V HN 0.000 8.263 8.190 0.259 0.083 0.556