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 2aqm_1_A DATA FIRST_RESID 1 DATA SEQUENCE ESTTVKMYEA LPTGPGKEVG TVVISEAPGG LHFKVNMEKL TPGYHGFHVH DATA SEQUENCE ENPScAPGEK DGKIVPALAA GGHYDPGNTH HHLGPEGDGH MGDLPRLSAN DATA SEQUENCE ADGKVSETVV APHLKKLAEI KQRSLMVHVG GDNYSDKPEP LGGGGARFAc DATA SEQUENCE GVIE 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.564 176.600 -0.061 0.000 1.382 1 E CA 0.000 56.372 56.400 -0.046 0.000 0.976 1 E CB 0.000 29.676 29.700 -0.039 0.000 0.812 2 S N 0.020 115.689 115.700 -0.052 0.000 2.607 2 S HA 0.857 5.326 4.470 -0.001 0.000 0.273 2 S C -0.942 173.631 174.600 -0.044 0.000 1.148 2 S CA -0.640 57.524 58.200 -0.060 0.000 0.833 2 S CB 2.545 65.713 63.200 -0.054 0.000 1.130 2 S HN 0.515 nan 8.310 nan 0.000 0.470 3 T N 0.328 114.855 114.554 -0.044 0.000 2.853 3 T HA 0.679 5.029 4.350 -0.001 0.000 0.311 3 T C -1.592 173.102 174.700 -0.011 0.000 1.307 3 T CA -0.308 61.779 62.100 -0.023 0.000 1.019 3 T CB 1.869 70.725 68.868 -0.019 0.000 1.264 3 T HN 0.805 nan 8.240 nan 0.000 0.497 4 T N 2.379 116.934 114.554 0.003 0.000 2.792 4 T HA 0.621 4.970 4.350 -0.001 0.000 0.280 4 T C -0.700 174.015 174.700 0.025 0.000 0.990 4 T CA -0.480 61.628 62.100 0.014 0.000 0.960 4 T CB 1.252 70.124 68.868 0.007 0.000 0.939 4 T HN 0.457 nan 8.240 nan 0.000 0.439 5 V N 4.398 124.335 119.914 0.040 0.000 2.384 5 V HA 0.366 4.486 4.120 -0.001 0.000 0.287 5 V C 0.203 176.306 176.094 0.014 0.000 1.020 5 V CA -0.988 61.341 62.300 0.048 0.000 0.850 5 V CB 1.379 33.254 31.823 0.087 0.000 0.987 5 V HN 0.734 nan 8.190 nan 0.000 0.436 6 K N 5.324 125.721 120.400 -0.006 0.000 2.276 6 K HA 0.503 4.823 4.320 -0.001 0.000 0.283 6 K C -0.592 175.888 176.600 -0.200 0.000 1.044 6 K CA -0.375 55.833 56.287 -0.132 0.000 0.944 6 K CB 0.774 33.195 32.500 -0.133 0.000 1.012 6 K HN 0.452 nan 8.250 nan 0.000 0.472 7 M N 3.616 123.024 119.600 -0.320 0.000 2.268 7 M HA 0.312 4.791 4.480 -0.001 0.000 0.344 7 M C -0.885 175.139 176.300 -0.460 0.000 1.106 7 M CA -0.611 54.545 55.300 -0.240 0.000 1.010 7 M CB 0.701 33.227 32.600 -0.123 0.000 1.649 7 M HN 0.438 nan 8.290 nan 0.000 0.443 8 Y N -0.166 120.077 120.300 -0.096 0.000 2.446 8 Y HA 0.340 4.890 4.550 0.000 0.000 0.345 8 Y C 0.530 176.293 175.900 -0.228 0.000 0.984 8 Y CA -0.881 57.141 58.100 -0.130 0.000 1.058 8 Y CB 1.304 39.706 38.460 -0.097 0.000 1.220 8 Y HN 0.605 nan 8.280 nan 0.000 0.455 9 E N 1.803 121.911 120.200 -0.154 0.000 2.452 9 E HA 0.311 4.660 4.350 -0.001 0.000 0.261 9 E C -0.700 175.761 176.600 -0.232 0.000 0.987 9 E CA -0.254 55.913 56.400 -0.389 0.000 0.926 9 E CB 0.530 30.016 29.700 -0.357 0.000 0.934 9 E HN 0.722 nan 8.360 nan 0.000 0.452 10 A N 6.067 128.719 122.820 -0.280 0.000 2.269 10 A HA 0.411 4.730 4.320 -0.001 0.000 0.302 10 A C -0.537 176.982 177.584 -0.108 0.000 1.266 10 A CA -0.460 51.486 52.037 -0.151 0.000 0.894 10 A CB 0.145 19.063 19.000 -0.136 0.000 1.147 10 A HN 0.607 nan 8.150 nan 0.000 0.537 11 L N 3.022 124.202 121.223 -0.072 0.000 2.304 11 L HA 0.430 4.770 4.340 -0.001 0.000 0.268 11 L C -1.601 175.253 176.870 -0.026 0.000 1.010 11 L CA -2.299 52.515 54.840 -0.043 0.000 0.813 11 L CB 1.681 43.717 42.059 -0.039 0.000 1.315 11 L HN 0.361 nan 8.230 nan 0.000 0.445 12 P HA -0.129 nan 4.420 nan 0.000 0.219 12 P C 1.002 178.293 177.300 -0.014 0.000 1.146 12 P CA 1.140 64.236 63.100 -0.008 0.000 0.808 12 P CB 0.027 31.727 31.700 0.000 0.000 0.779 13 T N -5.062 109.480 114.554 -0.020 0.000 3.144 13 T HA 0.507 4.856 4.350 -0.001 0.000 0.249 13 T C 0.989 175.667 174.700 -0.037 0.000 1.089 13 T CA 0.083 62.167 62.100 -0.025 0.000 0.989 13 T CB -0.412 68.442 68.868 -0.023 0.000 0.992 13 T HN 0.296 nan 8.240 nan 0.000 0.540 14 G N 1.968 110.742 108.800 -0.042 0.000 2.508 14 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.220 14 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.220 14 G C -2.953 171.904 174.900 -0.072 0.000 1.287 14 G CA -0.923 44.143 45.100 -0.056 0.000 0.916 14 G HN 0.375 nan 8.290 nan 0.000 0.574 15 P HA 0.427 nan 4.420 nan 0.000 0.271 15 P C 0.696 177.939 177.300 -0.095 0.000 1.220 15 P CA 1.059 64.089 63.100 -0.116 0.000 0.768 15 P CB 1.035 32.580 31.700 -0.257 0.000 0.848 16 G N 3.341 112.124 108.800 -0.028 0.000 3.134 16 G HA2 0.298 4.257 3.960 -0.001 0.000 0.158 16 G HA3 0.298 4.257 3.960 -0.001 0.000 0.158 16 G C -0.510 174.443 174.900 0.088 0.000 1.334 16 G CA -0.595 44.502 45.100 -0.004 0.000 1.001 16 G HN 0.527 nan 8.290 nan 0.000 0.600 17 K N 0.748 121.184 120.400 0.058 0.000 2.414 17 K HA 0.119 4.438 4.320 -0.001 0.000 0.272 17 K C -0.225 176.436 176.600 0.101 0.000 0.993 17 K CA -0.048 56.288 56.287 0.081 0.000 0.964 17 K CB 1.268 33.783 32.500 0.025 0.000 0.925 17 K HN 0.433 nan 8.250 nan 0.000 0.487 18 E N 2.147 122.383 120.200 0.061 0.000 2.351 18 E HA -0.017 4.332 4.350 -0.001 0.000 0.266 18 E C 0.499 177.005 176.600 -0.156 0.000 1.031 18 E CA -0.410 55.852 56.400 -0.230 0.000 0.911 18 E CB 0.710 30.258 29.700 -0.253 0.000 0.986 18 E HN 0.578 nan 8.360 nan 0.000 0.446 19 V N 1.330 121.130 119.914 -0.190 0.000 3.528 19 V HA 0.560 4.679 4.120 -0.001 0.000 0.294 19 V C 0.616 176.656 176.094 -0.091 0.000 1.404 19 V CA 0.494 62.740 62.300 -0.090 0.000 1.065 19 V CB 0.007 31.810 31.823 -0.032 0.000 0.904 19 V HN 0.732 nan 8.190 nan 0.000 0.435 20 G N 0.413 109.123 108.800 -0.150 0.000 2.351 20 G HA2 0.460 4.419 3.960 -0.001 0.000 0.279 20 G HA3 0.460 4.419 3.960 -0.001 0.000 0.279 20 G C -0.621 174.204 174.900 -0.126 0.000 1.297 20 G CA 0.236 45.269 45.100 -0.112 0.000 0.886 20 G HN 0.988 nan 8.290 nan 0.000 0.493 21 T N -2.881 111.628 114.554 -0.075 0.000 2.896 21 T HA 0.754 5.103 4.350 -0.001 0.000 0.297 21 T C -1.214 173.486 174.700 0.000 0.000 1.108 21 T CA -0.715 61.358 62.100 -0.045 0.000 1.004 21 T CB 2.019 70.867 68.868 -0.034 0.000 1.159 21 T HN 1.343 nan 8.240 nan 0.000 0.499 22 V N 1.699 121.642 119.914 0.048 0.000 2.531 22 V HA 0.530 4.649 4.120 -0.001 0.000 0.301 22 V C -0.396 175.757 176.094 0.097 0.000 1.034 22 V CA -0.865 61.508 62.300 0.121 0.000 0.865 22 V CB 1.844 33.825 31.823 0.262 0.000 0.995 22 V HN 0.920 nan 8.190 nan 0.000 0.424 23 V N 6.292 126.253 119.914 0.078 0.000 2.383 23 V HA 0.464 4.584 4.120 -0.001 0.000 0.275 23 V C -0.003 176.088 176.094 -0.006 0.000 1.036 23 V CA -0.280 62.038 62.300 0.031 0.000 0.889 23 V CB 1.352 33.187 31.823 0.019 0.000 0.985 23 V HN 0.666 nan 8.190 nan 0.000 0.459 24 I N 4.113 124.634 120.570 -0.082 0.000 2.336 24 I HA 0.553 4.722 4.170 -0.001 0.000 0.292 24 I C 0.252 176.242 176.117 -0.212 0.000 0.991 24 I CA 0.241 61.370 61.300 -0.286 0.000 1.227 24 I CB 1.585 39.387 38.000 -0.331 0.000 1.366 24 I HN 0.606 nan 8.210 nan 0.000 0.466 25 S N 4.542 120.106 115.700 -0.227 0.000 2.564 25 S HA 0.391 4.861 4.470 -0.001 0.000 0.274 25 S C -0.861 173.633 174.600 -0.177 0.000 1.124 25 S CA -0.731 57.376 58.200 -0.155 0.000 0.869 25 S CB 1.599 64.735 63.200 -0.107 0.000 1.105 25 S HN 0.590 nan 8.310 nan 0.000 0.472 26 E N 1.217 121.328 120.200 -0.149 0.000 2.354 26 E HA 0.616 4.965 4.350 -0.001 0.000 0.269 26 E C -0.350 176.132 176.600 -0.196 0.000 1.036 26 E CA -0.324 55.993 56.400 -0.137 0.000 0.876 26 E CB 1.279 30.924 29.700 -0.091 0.000 1.009 26 E HN 0.636 nan 8.360 nan 0.000 0.416 27 A N 3.433 126.134 122.820 -0.198 0.000 2.606 27 A HA 0.439 4.758 4.320 -0.001 0.000 0.293 27 A C -2.277 175.237 177.584 -0.116 0.000 1.082 27 A CA -1.189 50.688 52.037 -0.267 0.000 0.685 27 A CB 0.825 19.397 19.000 -0.713 0.000 1.284 27 A HN 0.423 nan 8.150 nan 0.000 0.408 28 P HA -0.051 nan 4.420 nan 0.000 0.216 28 P C 1.287 178.600 177.300 0.022 0.000 1.150 28 P CA 1.957 65.047 63.100 -0.016 0.000 0.837 28 P CB 0.244 31.939 31.700 -0.007 0.000 0.786 29 G N -1.768 107.068 108.800 0.060 0.000 3.262 29 G HA2 0.448 4.407 3.960 -0.001 0.000 0.228 29 G HA3 0.448 4.407 3.960 -0.001 0.000 0.228 29 G C 0.475 175.436 174.900 0.101 0.000 1.197 29 G CA 0.321 45.472 45.100 0.086 0.000 0.819 29 G HN 0.600 nan 8.290 nan 0.000 0.531 30 G N -0.674 108.185 108.800 0.098 0.000 2.423 30 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.684 30 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.684 30 G C -0.419 174.575 174.900 0.158 0.000 1.309 30 G CA -1.091 44.077 45.100 0.113 0.000 0.950 30 G HN 0.401 nan 8.290 nan 0.000 0.587 31 L N 0.998 122.302 121.223 0.136 0.000 2.490 31 L HA 0.268 4.607 4.340 -0.001 0.000 0.274 31 L C 0.527 177.509 176.870 0.188 0.000 1.201 31 L CA -0.236 54.631 54.840 0.045 0.000 0.869 31 L CB 0.310 42.317 42.059 -0.086 0.000 1.123 31 L HN 0.539 nan 8.230 nan 0.000 0.484 32 H N 2.877 121.852 119.070 -0.157 0.000 2.473 32 H HA 0.440 4.995 4.556 -0.001 0.000 0.327 32 H C -0.940 174.232 175.328 -0.261 0.000 1.105 32 H CA -0.541 55.474 56.048 -0.055 0.000 1.280 32 H CB 0.966 30.710 29.762 -0.029 0.000 1.450 32 H HN 0.201 nan 8.280 nan 0.000 0.492 33 F N 1.670 121.718 119.950 0.163 0.000 2.430 33 F HA 0.260 4.786 4.527 -0.002 0.000 0.362 33 F C 0.476 176.359 175.800 0.138 0.000 1.103 33 F CA -0.841 57.270 58.000 0.183 0.000 1.045 33 F CB 1.028 40.211 39.000 0.304 0.000 1.276 33 F HN 0.254 nan 8.300 nan 0.000 0.444 34 K N 3.921 124.445 120.400 0.206 0.000 2.263 34 K HA 0.573 4.892 4.320 -0.001 0.000 0.282 34 K C -1.205 175.454 176.600 0.098 0.000 1.089 34 K CA -0.261 56.100 56.287 0.123 0.000 0.907 34 K CB 0.715 33.264 32.500 0.082 0.000 1.148 34 K HN 0.468 nan 8.250 nan 0.000 0.470 35 V N 4.391 124.337 119.914 0.052 0.000 2.398 35 V HA 0.261 4.380 4.120 -0.001 0.000 0.286 35 V C -0.722 175.349 176.094 -0.038 0.000 1.026 35 V CA -0.954 61.332 62.300 -0.024 0.000 0.868 35 V CB 1.376 33.103 31.823 -0.159 0.000 0.982 35 V HN 0.782 nan 8.190 nan 0.000 0.443 36 N N 4.783 123.459 118.700 -0.039 0.000 2.531 36 N HA 0.702 5.442 4.740 -0.001 0.000 0.268 36 N C -0.864 174.613 175.510 -0.055 0.000 1.023 36 N CA -0.269 52.757 53.050 -0.041 0.000 0.896 36 N CB 1.721 40.193 38.487 -0.025 0.000 1.233 36 N HN 0.753 nan 8.380 nan 0.000 0.512 37 M N 1.428 120.990 119.600 -0.063 0.000 2.550 37 M HA 0.443 4.922 4.480 -0.001 0.000 0.292 37 M C -1.575 174.697 176.300 -0.048 0.000 1.221 37 M CA -0.513 54.751 55.300 -0.059 0.000 0.873 37 M CB 2.168 34.723 32.600 -0.075 0.000 1.727 37 M HN 0.520 nan 8.290 nan 0.000 0.459 38 E N 1.788 121.974 120.200 -0.024 0.000 2.423 38 E HA 0.545 4.894 4.350 -0.001 0.000 0.269 38 E C -0.898 175.713 176.600 0.018 0.000 0.948 38 E CA -0.854 55.536 56.400 -0.017 0.000 0.802 38 E CB 1.298 30.991 29.700 -0.013 0.000 1.339 38 E HN 0.569 nan 8.360 nan 0.000 0.445 39 K N -0.400 120.002 120.400 0.003 0.000 3.339 39 K HA -0.136 4.184 4.320 -0.001 0.000 0.299 39 K C -0.486 176.093 176.600 -0.036 0.000 1.270 39 K CA 0.588 56.897 56.287 0.036 0.000 0.875 39 K CB -2.579 29.985 32.500 0.107 0.000 1.298 39 K HN 0.606 nan 8.250 nan 0.000 0.485 40 L N 1.181 122.284 121.223 -0.198 0.000 2.421 40 L HA 0.260 4.599 4.340 -0.001 0.000 0.263 40 L C 1.335 178.050 176.870 -0.259 0.000 1.122 40 L CA -0.415 54.128 54.840 -0.496 0.000 0.804 40 L CB 0.815 42.500 42.059 -0.623 0.000 1.150 40 L HN 0.203 nan 8.230 nan 0.000 0.457 41 T N -0.412 114.020 114.554 -0.204 0.000 2.930 41 T HA 0.248 4.597 4.350 -0.001 0.000 0.306 41 T C -2.455 172.292 174.700 0.078 0.000 1.045 41 T CA -1.471 60.618 62.100 -0.018 0.000 1.134 41 T CB 0.461 69.338 68.868 0.015 0.000 0.961 41 T HN 0.237 nan 8.240 nan 0.000 0.545 42 P HA 0.457 nan 4.420 nan 0.000 0.267 42 P C 0.748 178.029 177.300 -0.032 0.000 1.200 42 P CA 0.903 63.998 63.100 -0.008 0.000 0.772 42 P CB 0.229 31.905 31.700 -0.040 0.000 0.855 43 G N 0.830 109.593 108.800 -0.062 0.000 2.373 43 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.634 43 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.634 43 G C -1.615 173.217 174.900 -0.112 0.000 1.267 43 G CA -0.982 44.004 45.100 -0.190 0.000 1.008 43 G HN 0.201 nan 8.290 nan 0.000 0.497 44 Y N 1.591 121.794 120.300 -0.161 0.000 2.346 44 Y HA 0.572 5.121 4.550 -0.002 0.000 0.330 44 Y C 1.185 176.877 175.900 -0.347 0.000 1.178 44 Y CA -0.222 57.794 58.100 -0.140 0.000 1.331 44 Y CB 0.831 39.227 38.460 -0.107 0.000 1.253 44 Y HN 0.441 nan 8.280 nan 0.000 0.529 45 H N 0.801 119.957 119.070 0.143 0.000 2.667 45 H HA 0.328 4.883 4.556 -0.001 0.000 0.353 45 H C 0.171 175.554 175.328 0.091 0.000 1.072 45 H CA -0.878 55.218 56.048 0.081 0.000 1.214 45 H CB 1.820 31.589 29.762 0.012 0.000 1.600 45 H HN 0.870 nan 8.280 nan 0.000 0.527 46 G N 1.648 110.573 108.800 0.208 0.000 2.491 46 G HA2 0.228 4.187 3.960 -0.001 0.000 0.242 46 G HA3 0.228 4.187 3.960 -0.001 0.000 0.242 46 G C -1.063 173.883 174.900 0.077 0.000 1.266 46 G CA 0.121 45.299 45.100 0.130 0.000 0.844 46 G HN 0.358 nan 8.290 nan 0.000 0.571 47 F N 2.144 121.828 119.950 -0.443 0.000 2.617 47 F HA 0.522 5.048 4.527 -0.002 0.000 0.325 47 F C -0.791 174.713 175.800 -0.493 0.000 1.179 47 F CA -1.287 56.498 58.000 -0.358 0.000 0.965 47 F CB 1.127 40.034 39.000 -0.155 0.000 1.232 47 F HN 0.654 nan 8.300 nan 0.000 0.461 48 H N 3.050 122.081 119.070 -0.064 0.000 3.012 48 H HA 0.619 5.174 4.556 -0.002 0.000 0.367 48 H C -1.228 173.981 175.328 -0.197 0.000 1.211 48 H CA -1.386 54.495 56.048 -0.277 0.000 1.139 48 H CB 1.952 31.438 29.762 -0.460 0.000 1.838 48 H HN 0.271 nan 8.280 nan 0.000 0.550 49 V N 2.922 122.766 119.914 -0.117 0.000 2.470 49 V HA 0.068 4.187 4.120 -0.001 0.000 0.276 49 V C 0.378 176.545 176.094 0.122 0.000 1.040 49 V CA -0.056 62.248 62.300 0.008 0.000 1.008 49 V CB -0.175 31.639 31.823 -0.015 0.000 0.990 49 V HN 0.717 nan 8.190 nan 0.000 0.477 50 H N 3.453 122.559 119.070 0.060 0.000 2.559 50 H HA 0.252 4.808 4.556 -0.001 0.000 0.343 50 H C 0.809 176.199 175.328 0.103 0.000 1.209 50 H CA -0.362 55.758 56.048 0.119 0.000 1.287 50 H CB 2.058 31.904 29.762 0.140 0.000 1.650 50 H HN 0.811 nan 8.280 nan 0.000 0.567 51 E N 0.712 121.040 120.200 0.213 0.000 2.385 51 E HA -0.008 4.341 4.350 -0.001 0.000 0.194 51 E C -0.398 176.274 176.600 0.121 0.000 1.013 51 E CA 0.246 56.749 56.400 0.173 0.000 0.866 51 E CB 0.384 30.167 29.700 0.139 0.000 0.832 51 E HN 0.345 nan 8.360 nan 0.000 0.500 52 N N 1.887 120.656 118.700 0.115 0.000 2.314 52 N HA 0.229 4.968 4.740 -0.001 0.000 0.304 52 N C -2.557 172.989 175.510 0.060 0.000 1.073 52 N CA -2.283 50.813 53.050 0.077 0.000 0.822 52 N CB 1.686 40.216 38.487 0.071 0.000 1.280 52 N HN -0.036 nan 8.380 nan 0.000 0.489 53 P HA 0.114 nan 4.420 nan 0.000 0.220 53 P C -0.754 176.560 177.300 0.023 0.000 1.806 53 P CA 0.128 63.245 63.100 0.028 0.000 0.976 53 P CB -0.000 31.711 31.700 0.019 0.000 1.952 54 S N 0.114 115.829 115.700 0.025 0.000 2.537 54 S HA 0.354 4.823 4.470 -0.001 0.000 0.270 54 S C 0.071 174.675 174.600 0.006 0.000 1.142 54 S CA -0.404 57.803 58.200 0.012 0.000 0.870 54 S CB 0.761 63.968 63.200 0.011 0.000 1.112 54 S HN 0.214 nan 8.310 nan 0.000 0.466 55 c N 3.379 121.974 118.600 -0.009 0.000 3.000 55 c HA 0.664 5.233 4.570 -0.001 0.000 0.286 55 c C 1.355 175.426 174.090 -0.031 0.000 1.343 55 c CA -0.015 56.300 56.329 -0.023 0.000 1.742 55 c CB -1.542 40.958 42.510 -0.018 0.000 2.200 55 c HN 0.897 nan 8.230 nan 0.000 0.621 56 A N 2.610 125.416 122.820 -0.024 0.000 2.466 56 A HA 0.478 4.797 4.320 -0.001 0.000 0.238 56 A C -2.079 175.494 177.584 -0.018 0.000 1.074 56 A CA -0.271 51.751 52.037 -0.025 0.000 0.774 56 A CB -0.154 18.836 19.000 -0.018 0.000 1.015 56 A HN 0.274 nan 8.150 nan 0.000 0.498 57 P HA 0.485 nan 4.420 nan 0.000 0.275 57 P C 0.390 177.691 177.300 0.001 0.000 1.270 57 P CA 0.259 63.354 63.100 -0.008 0.000 0.791 57 P CB 0.627 32.321 31.700 -0.010 0.000 1.089 58 G N -1.417 107.388 108.800 0.008 0.000 2.606 58 G HA2 0.453 4.412 3.960 -0.001 0.000 0.300 58 G HA3 0.453 4.412 3.960 -0.001 0.000 0.300 58 G C -1.863 173.046 174.900 0.015 0.000 1.360 58 G CA -0.594 44.514 45.100 0.012 0.000 0.783 58 G HN 0.397 nan 8.290 nan 0.000 0.484 59 E N -0.043 120.166 120.200 0.016 0.000 2.183 59 E HA 0.533 4.882 4.350 -0.001 0.000 0.271 59 E C -0.840 175.772 176.600 0.020 0.000 0.919 59 E CA -0.686 55.724 56.400 0.016 0.000 0.781 59 E CB 2.643 32.351 29.700 0.013 0.000 1.140 59 E HN 0.402 nan 8.360 nan 0.000 0.402 60 K N 2.645 123.058 120.400 0.022 0.000 2.507 60 K HA 0.132 4.451 4.320 -0.001 0.000 0.251 60 K C -1.162 175.450 176.600 0.020 0.000 0.943 60 K CA -0.468 55.833 56.287 0.023 0.000 0.794 60 K CB 0.948 33.465 32.500 0.029 0.000 1.188 60 K HN 0.429 nan 8.250 nan 0.000 0.428 61 D N 3.226 123.637 120.400 0.018 0.000 2.811 61 D HA -0.193 4.446 4.640 -0.001 0.000 0.231 61 D C 0.640 176.949 176.300 0.015 0.000 1.157 61 D CA 1.819 55.829 54.000 0.016 0.000 0.716 61 D CB -1.192 39.618 40.800 0.017 0.000 1.077 61 D HN 1.111 nan 8.370 nan 0.000 0.428 62 G N -0.625 108.183 108.800 0.014 0.000 2.168 62 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.263 62 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.263 62 G C 0.273 175.181 174.900 0.014 0.000 0.977 62 G CA 0.971 46.079 45.100 0.013 0.000 0.659 62 G HN 0.500 nan 8.290 nan 0.000 0.533 63 K N -0.107 120.303 120.400 0.016 0.000 2.138 63 K HA 0.632 4.951 4.320 -0.001 0.000 0.263 63 K C 0.460 177.070 176.600 0.018 0.000 0.965 63 K CA -0.896 55.402 56.287 0.018 0.000 0.868 63 K CB 1.667 34.180 32.500 0.022 0.000 1.083 63 K HN 0.182 nan 8.250 nan 0.000 0.443 64 I N 2.901 123.481 120.570 0.016 0.000 2.396 64 I HA 0.069 4.238 4.170 -0.001 0.000 0.289 64 I C -0.406 175.723 176.117 0.019 0.000 1.056 64 I CA -0.582 60.727 61.300 0.015 0.000 1.365 64 I CB 0.952 38.958 38.000 0.010 0.000 1.407 64 I HN 0.174 nan 8.210 nan 0.000 0.509 65 V N 8.844 128.770 119.914 0.021 0.000 2.350 65 V HA 0.266 4.385 4.120 -0.001 0.000 0.285 65 V C -2.229 173.876 176.094 0.018 0.000 1.014 65 V CA -1.968 60.349 62.300 0.028 0.000 0.831 65 V CB 1.350 33.195 31.823 0.037 0.000 1.000 65 V HN 0.578 nan 8.190 nan 0.000 0.433 66 P HA 0.105 nan 4.420 nan 0.000 0.262 66 P C 0.644 177.934 177.300 -0.016 0.000 1.182 66 P CA 0.950 64.045 63.100 -0.007 0.000 0.761 66 P CB 0.620 32.314 31.700 -0.010 0.000 0.795 67 A N 2.622 125.424 122.820 -0.030 0.000 2.847 67 A HA -0.242 4.078 4.320 -0.001 0.000 0.263 67 A C 1.260 178.833 177.584 -0.018 0.000 1.391 67 A CA 1.083 53.094 52.037 -0.043 0.000 0.866 67 A CB -2.517 16.429 19.000 -0.090 0.000 1.057 67 A HN 0.643 nan 8.150 nan 0.000 0.673 68 L N -1.211 120.018 121.223 0.010 0.000 2.127 68 L HA -0.011 4.328 4.340 -0.001 0.000 0.211 68 L C 2.523 179.419 176.870 0.044 0.000 1.089 68 L CA 2.340 57.203 54.840 0.038 0.000 0.757 68 L CB -0.307 41.774 42.059 0.037 0.000 0.899 68 L HN 0.835 nan 8.230 nan 0.000 0.434 69 A N -0.451 122.385 122.820 0.026 0.000 2.172 69 A HA -0.015 4.304 4.320 -0.001 0.000 0.216 69 A C 2.308 179.919 177.584 0.045 0.000 1.154 69 A CA 1.137 53.193 52.037 0.031 0.000 0.701 69 A CB -0.764 18.246 19.000 0.016 0.000 0.789 69 A HN 0.574 nan 8.150 nan 0.000 0.465 70 A N -1.078 121.770 122.820 0.047 0.000 2.172 70 A HA 0.400 4.720 4.320 -0.001 0.000 0.216 70 A C 1.705 179.390 177.584 0.168 0.000 1.154 70 A CA 1.458 53.543 52.037 0.080 0.000 0.701 70 A CB -1.099 17.905 19.000 0.008 0.000 0.789 70 A HN 2.067 nan 8.150 nan 0.000 0.465 71 G N -2.145 106.750 108.800 0.158 0.000 2.642 71 G HA2 0.204 4.163 3.960 -0.001 0.000 0.231 71 G HA3 0.204 4.163 3.960 -0.001 0.000 0.231 71 G C 0.541 175.591 174.900 0.250 0.000 1.338 71 G CA -0.256 44.939 45.100 0.159 0.000 0.883 71 G HN 1.402 nan 8.290 nan 0.000 0.570 72 G N -1.918 106.937 108.800 0.092 0.000 2.535 72 G HA2 0.564 4.523 3.960 -0.001 0.000 0.282 72 G HA3 0.564 4.523 3.960 -0.001 0.000 0.282 72 G C 0.100 174.879 174.900 -0.201 0.000 1.350 72 G CA -0.022 45.036 45.100 -0.069 0.000 1.039 72 G HN 0.895 nan 8.290 nan 0.000 0.509 73 H N -1.085 117.601 119.070 -0.640 0.000 2.815 73 H HA 0.013 4.568 4.556 -0.002 0.000 0.350 73 H C -0.397 174.704 175.328 -0.379 0.000 1.080 73 H CA -0.527 55.112 56.048 -0.682 0.000 1.433 73 H CB 0.758 29.970 29.762 -0.917 0.000 1.432 73 H HN 0.399 nan 8.280 nan 0.000 0.592 74 Y N 2.945 123.150 120.300 -0.159 0.000 2.802 74 Y HA -0.108 4.441 4.550 -0.002 0.000 0.333 74 Y C -0.103 175.760 175.900 -0.062 0.000 1.244 74 Y CA 0.034 58.087 58.100 -0.078 0.000 1.558 74 Y CB 0.110 38.553 38.460 -0.029 0.000 1.233 74 Y HN 0.613 nan 8.280 nan 0.000 0.547 75 D N 8.471 128.583 120.400 -0.480 0.000 2.846 75 D HA 0.230 4.869 4.640 -0.001 0.000 0.279 75 D C -2.123 173.958 176.300 -0.364 0.000 1.222 75 D CA -1.382 52.413 54.000 -0.342 0.000 0.769 75 D CB 0.660 41.356 40.800 -0.174 0.000 1.299 75 D HN 0.353 nan 8.370 nan 0.000 0.537 76 P HA -0.019 nan 4.420 nan 0.000 0.220 76 P C 1.383 178.596 177.300 -0.146 0.000 1.148 76 P CA 0.677 63.597 63.100 -0.300 0.000 0.803 76 P CB 0.252 31.767 31.700 -0.310 0.000 0.782 77 G N -0.291 108.426 108.800 -0.138 0.000 2.848 77 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.208 77 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.208 77 G C 0.474 175.352 174.900 -0.036 0.000 1.152 77 G CA 0.119 45.176 45.100 -0.071 0.000 0.789 77 G HN 0.329 nan 8.290 nan 0.000 0.531 78 N N -0.530 118.151 118.700 -0.033 0.000 2.725 78 N HA -0.258 4.482 4.740 -0.001 0.000 0.249 78 N C 1.510 177.089 175.510 0.116 0.000 1.103 78 N CA 0.525 53.609 53.050 0.056 0.000 0.707 78 N CB -1.349 37.193 38.487 0.091 0.000 1.043 78 N HN 0.491 nan 8.380 nan 0.000 0.553 79 T N -3.837 110.728 114.554 0.017 0.000 2.915 79 T HA -0.196 4.153 4.350 -0.001 0.000 0.269 79 T C 0.707 175.357 174.700 -0.083 0.000 1.071 79 T CA 1.439 63.504 62.100 -0.060 0.000 1.132 79 T CB -0.178 68.672 68.868 -0.028 0.000 0.878 79 T HN 0.549 nan 8.240 nan 0.000 0.479 80 H N 2.411 121.460 119.070 -0.035 0.000 2.820 80 H HA -0.152 4.403 4.556 -0.002 0.000 0.295 80 H C 0.066 175.391 175.328 -0.005 0.000 1.187 80 H CA 1.448 57.506 56.048 0.017 0.000 1.144 80 H CB -2.248 27.486 29.762 -0.047 0.000 1.354 80 H HN 0.957 nan 8.280 nan 0.000 0.395 81 H N -3.388 115.571 119.070 -0.185 0.000 3.037 81 H HA 0.484 5.039 4.556 -0.002 0.000 0.355 81 H C -1.262 173.607 175.328 -0.766 0.000 1.263 81 H CA -1.037 54.835 56.048 -0.294 0.000 1.129 81 H CB 1.707 31.399 29.762 -0.116 0.000 1.861 81 H HN 0.154 nan 8.280 nan 0.000 0.546 82 H N 1.989 120.782 119.070 -0.462 0.000 2.556 82 H HA 0.354 4.909 4.556 -0.001 0.000 0.310 82 H C -0.555 174.638 175.328 -0.225 0.000 1.057 82 H CA -0.605 55.213 56.048 -0.383 0.000 1.264 82 H CB 0.705 30.427 29.762 -0.067 0.000 1.404 82 H HN 0.584 nan 8.280 nan 0.000 0.462 83 L N 4.508 125.406 121.223 -0.543 0.000 3.259 83 L HA 0.381 4.720 4.340 -0.001 0.000 0.292 83 L C 0.926 177.570 176.870 -0.377 0.000 1.219 83 L CA 0.223 54.837 54.840 -0.377 0.000 1.035 83 L CB 0.336 42.192 42.059 -0.338 0.000 1.424 83 L HN 0.980 nan 8.230 nan 0.000 0.603 84 G N 1.491 109.944 108.800 -0.579 0.000 2.828 84 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.463 84 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.463 84 G C -2.228 172.348 174.900 -0.540 0.000 1.394 84 G CA -0.250 44.422 45.100 -0.712 0.000 0.862 84 G HN 0.034 nan 8.290 nan 0.000 0.540 85 P HA 0.046 nan 4.420 nan 0.000 0.225 85 P C 0.944 177.976 177.300 -0.447 0.000 1.156 85 P CA 1.405 64.248 63.100 -0.429 0.000 0.787 85 P CB 0.222 31.684 31.700 -0.398 0.000 0.802 86 E N -0.335 119.634 120.200 -0.386 0.000 2.460 86 E HA 0.164 4.513 4.350 -0.001 0.000 0.200 86 E C 1.354 177.932 176.600 -0.036 0.000 1.011 86 E CA 0.103 56.350 56.400 -0.255 0.000 0.912 86 E CB 0.179 29.776 29.700 -0.171 0.000 0.953 86 E HN 0.188 nan 8.360 nan 0.000 0.494 87 G N 0.680 109.439 108.800 -0.067 0.000 2.547 87 G HA2 0.163 4.122 3.960 -0.001 0.000 0.291 87 G HA3 0.163 4.122 3.960 -0.001 0.000 0.291 87 G C -0.095 174.834 174.900 0.047 0.000 1.211 87 G CA -0.380 44.702 45.100 -0.030 0.000 0.950 87 G HN -0.138 nan 8.290 nan 0.000 0.504 88 D N -0.041 120.338 120.400 -0.035 0.000 2.755 88 D HA 0.237 4.876 4.640 -0.001 0.000 0.257 88 D C 1.211 177.494 176.300 -0.028 0.000 1.291 88 D CA -0.057 53.906 54.000 -0.063 0.000 0.836 88 D CB 0.731 41.481 40.800 -0.084 0.000 1.059 88 D HN 0.381 nan 8.370 nan 0.000 0.486 89 G N -0.780 107.983 108.800 -0.063 0.000 2.975 89 G HA2 0.074 4.033 3.960 -0.001 0.000 0.159 89 G HA3 0.074 4.033 3.960 -0.001 0.000 0.159 89 G C -0.116 174.773 174.900 -0.018 0.000 1.525 89 G CA -0.586 44.496 45.100 -0.030 0.000 1.075 89 G HN 0.281 nan 8.290 nan 0.000 0.574 90 H N 0.695 119.767 119.070 0.002 0.000 3.157 90 H HA -0.007 4.549 4.556 -0.001 0.000 0.299 90 H C 1.423 176.713 175.328 -0.064 0.000 0.961 90 H CA -0.329 55.692 56.048 -0.044 0.000 1.428 90 H CB 0.699 30.482 29.762 0.034 0.000 1.459 90 H HN 0.071 nan 8.280 nan 0.000 0.566 91 M N 3.048 122.654 119.600 0.009 0.000 2.460 91 M HA -0.070 4.409 4.480 -0.001 0.000 0.263 91 M C 2.193 178.570 176.300 0.128 0.000 1.071 91 M CA 0.843 56.163 55.300 0.033 0.000 1.096 91 M CB -0.418 32.154 32.600 -0.046 0.000 1.408 91 M HN 0.860 nan 8.290 nan 0.000 0.463 92 G N -0.111 108.775 108.800 0.143 0.000 2.848 92 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.208 92 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.208 92 G C -0.086 174.796 174.900 -0.030 0.000 1.152 92 G CA -0.082 45.104 45.100 0.142 0.000 0.789 92 G HN 0.311 nan 8.290 nan 0.000 0.531 93 D N 0.828 121.217 120.400 -0.019 0.000 2.358 93 D HA 0.330 4.970 4.640 -0.001 0.000 0.258 93 D C 0.506 176.724 176.300 -0.138 0.000 1.223 93 D CA 0.275 54.249 54.000 -0.044 0.000 0.886 93 D CB 1.360 42.080 40.800 -0.133 0.000 1.120 93 D HN 0.086 nan 8.370 nan 0.000 0.482 94 L N 3.576 124.702 121.223 -0.161 0.000 2.332 94 L HA 0.489 4.828 4.340 -0.001 0.000 0.269 94 L C -2.152 174.659 176.870 -0.099 0.000 1.016 94 L CA -2.286 52.377 54.840 -0.295 0.000 0.809 94 L CB 1.130 42.746 42.059 -0.739 0.000 1.280 94 L HN 0.064 nan 8.230 nan 0.000 0.447 95 P HA 0.067 nan 4.420 nan 0.000 0.269 95 P C -1.099 176.328 177.300 0.213 0.000 1.209 95 P CA -0.423 62.733 63.100 0.094 0.000 0.776 95 P CB 0.356 32.087 31.700 0.051 0.000 0.876 96 R N 2.984 123.622 120.500 0.230 0.000 2.734 96 R HA 0.263 4.602 4.340 -0.001 0.000 0.266 96 R C -0.578 175.752 176.300 0.050 0.000 1.044 96 R CA -0.314 55.848 56.100 0.103 0.000 1.128 96 R CB -0.175 30.051 30.300 -0.124 0.000 1.010 96 R HN 0.352 nan 8.270 nan 0.000 0.461 97 L N 1.021 122.285 121.223 0.068 0.000 2.360 97 L HA 0.334 4.673 4.340 -0.001 0.000 0.271 97 L C 0.206 177.184 176.870 0.181 0.000 1.057 97 L CA -0.795 54.070 54.840 0.041 0.000 0.803 97 L CB 1.857 43.854 42.059 -0.104 0.000 1.207 97 L HN 0.733 nan 8.230 nan 0.000 0.445 98 S N 1.298 117.100 115.700 0.171 0.000 2.640 98 S HA 0.701 5.170 4.470 -0.001 0.000 0.320 98 S C -0.478 174.185 174.600 0.105 0.000 1.097 98 S CA -0.598 57.746 58.200 0.241 0.000 1.092 98 S CB 1.008 64.367 63.200 0.266 0.000 0.988 98 S HN 0.640 nan 8.310 nan 0.000 0.470 99 A N 4.621 127.508 122.820 0.111 0.000 2.309 99 A HA 0.609 4.928 4.320 -0.001 0.000 0.298 99 A C 0.432 178.016 177.584 -0.001 0.000 1.165 99 A CA -0.787 51.271 52.037 0.034 0.000 0.821 99 A CB 0.249 19.272 19.000 0.038 0.000 1.102 99 A HN 0.930 nan 8.150 nan 0.000 0.500 100 N N 1.505 120.195 118.700 -0.017 0.000 2.418 100 N HA 0.415 5.154 4.740 -0.001 0.000 0.283 100 N C 0.965 176.456 175.510 -0.032 0.000 1.267 100 N CA 0.068 53.102 53.050 -0.027 0.000 0.975 100 N CB 0.298 38.773 38.487 -0.021 0.000 1.167 100 N HN 0.497 nan 8.380 nan 0.000 0.581 101 A N -0.991 121.809 122.820 -0.033 0.000 2.070 101 A HA -0.123 4.196 4.320 -0.001 0.000 0.220 101 A C 0.942 178.510 177.584 -0.027 0.000 1.159 101 A CA 1.383 53.401 52.037 -0.032 0.000 0.656 101 A CB -0.595 18.387 19.000 -0.029 0.000 0.800 101 A HN 0.699 nan 8.150 nan 0.000 0.453 102 D N -1.175 119.210 120.400 -0.025 0.000 2.340 102 D HA 0.254 4.893 4.640 -0.001 0.000 0.220 102 D C 1.312 177.595 176.300 -0.028 0.000 1.039 102 D CA 0.985 54.972 54.000 -0.022 0.000 0.866 102 D CB 0.050 40.839 40.800 -0.019 0.000 0.913 102 D HN 0.571 nan 8.370 nan 0.000 0.523 103 G N 1.132 109.911 108.800 -0.035 0.000 2.143 103 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.249 103 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.249 103 G C 0.265 175.127 174.900 -0.063 0.000 0.981 103 G CA -0.100 44.968 45.100 -0.053 0.000 0.665 103 G HN 0.188 nan 8.290 nan 0.000 0.528 104 K N 0.125 120.497 120.400 -0.046 0.000 2.164 104 K HA 0.649 4.968 4.320 -0.001 0.000 0.258 104 K C -0.258 176.314 176.600 -0.046 0.000 0.951 104 K CA -0.726 55.534 56.287 -0.045 0.000 0.844 104 K CB 2.793 35.275 32.500 -0.031 0.000 1.099 104 K HN 0.059 nan 8.250 nan 0.000 0.435 105 V N 1.448 121.327 119.914 -0.059 0.000 2.417 105 V HA 0.287 4.406 4.120 -0.001 0.000 0.291 105 V C -0.129 175.937 176.094 -0.047 0.000 1.024 105 V CA -0.477 61.788 62.300 -0.058 0.000 0.861 105 V CB 1.525 33.288 31.823 -0.102 0.000 0.985 105 V HN 0.821 nan 8.190 nan 0.000 0.436 106 S N 5.058 120.740 115.700 -0.029 0.000 2.461 106 S HA 0.529 4.999 4.470 -0.001 0.000 0.216 106 S C -0.838 173.758 174.600 -0.007 0.000 1.201 106 S CA -0.574 57.615 58.200 -0.018 0.000 1.171 106 S CB 0.160 63.353 63.200 -0.012 0.000 1.169 106 S HN 1.005 nan 8.310 nan 0.000 0.456 107 E N 0.985 121.182 120.200 -0.005 0.000 2.429 107 E HA 0.454 4.803 4.350 -0.001 0.000 0.280 107 E C -1.572 175.041 176.600 0.022 0.000 1.068 107 E CA -1.037 55.368 56.400 0.008 0.000 0.837 107 E CB 0.962 30.668 29.700 0.010 0.000 1.357 107 E HN 0.231 nan 8.360 nan 0.000 0.455 108 T N 1.022 115.590 114.554 0.023 0.000 2.797 108 T HA 0.539 4.888 4.350 -0.001 0.000 0.279 108 T C -0.306 174.405 174.700 0.018 0.000 0.991 108 T CA -0.553 61.566 62.100 0.032 0.000 0.979 108 T CB 1.256 70.119 68.868 -0.008 0.000 0.943 108 T HN 0.542 nan 8.240 nan 0.000 0.444 109 V N 0.962 120.937 119.914 0.103 0.000 2.815 109 V HA 0.944 5.063 4.120 -0.001 0.000 0.314 109 V C -0.699 175.468 176.094 0.122 0.000 1.064 109 V CA -0.852 61.507 62.300 0.099 0.000 0.952 109 V CB 1.837 33.756 31.823 0.160 0.000 1.020 109 V HN 0.592 nan 8.190 nan 0.000 0.439 110 V N 2.226 122.168 119.914 0.047 0.000 2.540 110 V HA 0.816 4.935 4.120 -0.001 0.000 0.302 110 V C 0.389 176.534 176.094 0.086 0.000 1.035 110 V CA -0.094 62.248 62.300 0.070 0.000 0.873 110 V CB 1.702 33.493 31.823 -0.052 0.000 0.992 110 V HN 1.353 nan 8.190 nan 0.000 0.428 111 A N 6.518 129.446 122.820 0.181 0.000 2.540 111 A HA 0.637 4.956 4.320 -0.001 0.000 0.340 111 A C -1.360 176.251 177.584 0.045 0.000 1.424 111 A CA -1.419 50.665 52.037 0.078 0.000 0.940 111 A CB 0.511 19.618 19.000 0.178 0.000 1.149 111 A HN 0.647 nan 8.150 nan 0.000 0.505 112 P HA -0.159 nan 4.420 nan 0.000 0.222 112 P C 0.646 177.978 177.300 0.053 0.000 1.147 112 P CA 1.395 64.471 63.100 -0.040 0.000 0.790 112 P CB -0.094 31.524 31.700 -0.138 0.000 0.780 113 H N -1.390 117.697 119.070 0.030 0.000 2.539 113 H HA 0.225 4.780 4.556 -0.001 0.000 0.267 113 H C 0.667 176.031 175.328 0.060 0.000 0.982 113 H CA -0.474 55.590 56.048 0.028 0.000 1.146 113 H CB 0.033 29.796 29.762 0.002 0.000 1.382 113 H HN 0.090 nan 8.280 nan 0.000 0.577 114 L N 1.243 122.579 121.223 0.188 0.000 2.296 114 L HA 0.230 4.569 4.340 -0.001 0.000 0.286 114 L C 0.949 177.890 176.870 0.118 0.000 1.023 114 L CA -0.194 54.746 54.840 0.167 0.000 0.812 114 L CB 2.150 44.332 42.059 0.205 0.000 1.223 114 L HN 0.066 nan 8.230 nan 0.000 0.421 115 K N 1.618 122.071 120.400 0.087 0.000 2.367 115 K HA 0.222 4.541 4.320 -0.001 0.000 0.198 115 K C 0.135 176.748 176.600 0.022 0.000 1.132 115 K CA 0.230 56.548 56.287 0.052 0.000 0.941 115 K CB 0.778 33.306 32.500 0.047 0.000 1.052 115 K HN 0.298 nan 8.250 nan 0.000 0.507 116 K N 1.664 122.079 120.400 0.025 0.000 2.324 116 K HA 0.120 4.439 4.320 -0.001 0.000 0.253 116 K C 0.483 177.077 176.600 -0.011 0.000 0.932 116 K CA -0.365 55.922 56.287 0.001 0.000 0.799 116 K CB 2.049 34.554 32.500 0.007 0.000 1.154 116 K HN -0.008 nan 8.250 nan 0.000 0.425 117 L N 3.452 124.652 121.223 -0.038 0.000 2.079 117 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 117 L C 1.896 178.742 176.870 -0.040 0.000 1.081 117 L CA 2.294 57.101 54.840 -0.054 0.000 0.752 117 L CB -0.644 41.374 42.059 -0.068 0.000 0.896 117 L HN 0.837 nan 8.230 nan 0.000 0.433 118 A N -0.741 122.063 122.820 -0.026 0.000 2.032 118 A HA -0.267 4.052 4.320 -0.001 0.000 0.221 118 A C 2.088 179.658 177.584 -0.022 0.000 1.165 118 A CA 1.884 53.909 52.037 -0.020 0.000 0.645 118 A CB -0.666 18.330 19.000 -0.007 0.000 0.807 118 A HN 0.681 nan 8.150 nan 0.000 0.453 119 E N -0.402 119.792 120.200 -0.011 0.000 2.160 119 E HA -0.167 4.182 4.350 -0.001 0.000 0.195 119 E C 1.507 178.017 176.600 -0.150 0.000 0.991 119 E CA 1.480 57.880 56.400 -0.001 0.000 0.810 119 E CB -0.314 29.433 29.700 0.078 0.000 0.742 119 E HN 0.961 nan 8.360 nan 0.000 0.466 120 I N -2.341 118.129 120.570 -0.167 0.000 3.936 120 I HA 0.249 4.418 4.170 -0.001 0.000 0.330 120 I C -0.177 175.849 176.117 -0.152 0.000 1.509 120 I CA -0.620 60.511 61.300 -0.282 0.000 1.126 120 I CB 0.364 38.229 38.000 -0.225 0.000 1.115 120 I HN -0.275 nan 8.210 nan 0.000 0.424 121 K N 2.161 122.505 120.400 -0.094 0.000 2.414 121 K HA 0.124 4.444 4.320 -0.001 0.000 0.272 121 K C 0.149 176.718 176.600 -0.052 0.000 0.993 121 K CA -0.104 56.150 56.287 -0.054 0.000 0.964 121 K CB 0.242 32.722 32.500 -0.034 0.000 0.925 121 K HN 0.211 nan 8.250 nan 0.000 0.487 122 Q N 0.647 120.431 119.800 -0.027 0.000 2.468 122 Q HA -0.234 4.105 4.340 -0.001 0.000 0.289 122 Q C -0.463 175.525 176.000 -0.020 0.000 1.299 122 Q CA 1.248 57.042 55.803 -0.014 0.000 0.838 122 Q CB -0.821 27.914 28.738 -0.005 0.000 1.195 122 Q HN 0.564 nan 8.270 nan 0.000 0.456 123 R N -0.704 119.776 120.500 -0.033 0.000 3.236 123 R HA 0.718 5.057 4.340 -0.001 0.000 0.234 123 R C 0.444 176.756 176.300 0.019 0.000 1.541 123 R CA -0.149 55.936 56.100 -0.024 0.000 1.038 123 R CB 0.713 30.939 30.300 -0.124 0.000 1.587 123 R HN 0.224 nan 8.270 nan 0.000 0.515 124 S N -0.399 115.331 115.700 0.051 0.000 2.588 124 S HA 0.646 5.115 4.470 -0.001 0.000 0.275 124 S C -0.655 173.998 174.600 0.089 0.000 1.130 124 S CA -0.926 57.316 58.200 0.069 0.000 0.855 124 S CB 1.524 64.763 63.200 0.065 0.000 1.116 124 S HN 0.331 nan 8.310 nan 0.000 0.472 125 L N 1.587 122.864 121.223 0.090 0.000 2.317 125 L HA 0.692 5.031 4.340 -0.001 0.000 0.281 125 L C -0.796 176.135 176.870 0.101 0.000 1.024 125 L CA -0.669 54.241 54.840 0.117 0.000 0.810 125 L CB 1.787 43.972 42.059 0.211 0.000 1.240 125 L HN 0.693 nan 8.230 nan 0.000 0.427 126 M N 3.306 122.980 119.600 0.123 0.000 2.326 126 M HA 0.517 4.996 4.480 -0.001 0.000 0.306 126 M C -1.370 175.033 176.300 0.172 0.000 1.054 126 M CA -0.363 54.942 55.300 0.008 0.000 0.922 126 M CB 2.042 34.490 32.600 -0.253 0.000 1.632 126 M HN 0.171 nan 8.290 nan 0.000 0.436 127 V N 5.009 124.976 119.914 0.089 0.000 2.459 127 V HA 0.501 4.621 4.120 -0.001 0.000 0.295 127 V C -0.161 175.994 176.094 0.101 0.000 1.029 127 V CA -0.757 61.633 62.300 0.151 0.000 0.874 127 V CB 1.540 33.426 31.823 0.106 0.000 0.985 127 V HN 0.749 nan 8.190 nan 0.000 0.438 128 H N 2.204 121.410 119.070 0.227 0.000 2.508 128 H HA 0.379 4.935 4.556 -0.001 0.000 0.344 128 H C 0.752 176.278 175.328 0.330 0.000 1.192 128 H CA -0.556 55.650 56.048 0.264 0.000 1.290 128 H CB 2.440 32.350 29.762 0.246 0.000 1.571 128 H HN 0.368 nan 8.280 nan 0.000 0.555 129 V N 1.363 121.517 119.914 0.400 0.000 2.307 129 V HA -0.104 4.015 4.120 -0.001 0.000 0.245 129 V C 1.618 177.820 176.094 0.180 0.000 1.045 129 V CA 1.845 64.320 62.300 0.291 0.000 1.024 129 V CB -0.491 31.464 31.823 0.221 0.000 0.651 129 V HN 0.836 nan 8.190 nan 0.000 0.449 130 G N -1.132 107.765 108.800 0.162 0.000 2.563 130 G HA2 0.508 4.467 3.960 -0.001 0.000 0.283 130 G HA3 0.508 4.467 3.960 -0.001 0.000 0.283 130 G C 0.408 175.319 174.900 0.018 0.000 1.309 130 G CA 0.197 45.322 45.100 0.042 0.000 1.022 130 G HN 0.488 nan 8.290 nan 0.000 0.501 131 G N -1.712 107.078 108.800 -0.017 0.000 2.666 131 G HA2 0.444 4.403 3.960 -0.001 0.000 0.207 131 G HA3 0.444 4.403 3.960 -0.001 0.000 0.207 131 G C -1.055 173.869 174.900 0.040 0.000 1.481 131 G CA 0.040 45.142 45.100 0.004 0.000 1.071 131 G HN 0.583 nan 8.290 nan 0.000 0.572 132 D N -0.809 119.586 120.400 -0.009 0.000 2.452 132 D HA 0.080 4.719 4.640 -0.001 0.000 0.226 132 D C -0.004 176.164 176.300 -0.221 0.000 1.366 132 D CA -0.617 53.404 54.000 0.035 0.000 0.986 132 D CB 0.615 41.562 40.800 0.245 0.000 1.420 132 D HN 0.257 nan 8.370 nan 0.000 0.583 133 N N 3.022 121.656 118.700 -0.110 0.000 2.314 133 N HA -0.064 4.675 4.740 -0.001 0.000 0.200 133 N C -0.080 175.388 175.510 -0.070 0.000 1.135 133 N CA -0.096 52.838 53.050 -0.193 0.000 0.835 133 N CB -0.388 38.054 38.487 -0.075 0.000 0.989 133 N HN 0.371 nan 8.380 nan 0.000 0.478 134 Y N -1.201 119.176 120.300 0.128 0.000 3.929 134 Y HA -0.221 4.328 4.550 -0.002 0.000 0.225 134 Y C 0.279 176.184 175.900 0.009 0.000 1.200 134 Y CA 0.111 58.222 58.100 0.020 0.000 1.791 134 Y CB -2.677 35.746 38.460 -0.062 0.000 1.561 134 Y HN 0.366 nan 8.280 nan 0.000 0.657 135 S N -1.226 114.644 115.700 0.283 0.000 2.625 135 S HA 0.575 5.044 4.470 -0.001 0.000 0.271 135 S C 0.094 174.794 174.600 0.167 0.000 1.161 135 S CA -0.596 57.693 58.200 0.148 0.000 0.820 135 S CB 1.517 64.759 63.200 0.070 0.000 1.137 135 S HN 0.160 nan 8.310 nan 0.000 0.470 136 D N 1.242 121.689 120.400 0.079 0.000 2.368 136 D HA 0.194 4.833 4.640 -0.001 0.000 0.218 136 D C -0.271 176.045 176.300 0.028 0.000 1.112 136 D CA 0.251 54.281 54.000 0.049 0.000 0.834 136 D CB 0.407 41.236 40.800 0.049 0.000 0.953 136 D HN 0.285 nan 8.370 nan 0.000 0.505 137 K N 1.685 122.101 120.400 0.026 0.000 2.471 137 K HA 0.258 4.577 4.320 -0.001 0.000 0.252 137 K C -2.240 174.368 176.600 0.014 0.000 0.938 137 K CA -1.567 54.730 56.287 0.016 0.000 0.796 137 K CB 2.797 35.305 32.500 0.013 0.000 1.161 137 K HN -0.288 nan 8.250 nan 0.000 0.425 138 P HA 0.097 nan 4.420 nan 0.000 0.255 138 P C -0.774 176.529 177.300 0.005 0.000 1.248 138 P CA 0.304 63.408 63.100 0.006 0.000 0.807 138 P CB 0.520 32.222 31.700 0.004 0.000 1.150 139 E N 0.480 120.682 120.200 0.003 0.000 2.266 139 E HA 0.408 4.757 4.350 -0.001 0.000 0.268 139 E C -2.689 173.903 176.600 -0.013 0.000 0.879 139 E CA -2.940 53.458 56.400 -0.003 0.000 0.762 139 E CB 2.108 31.804 29.700 -0.005 0.000 1.199 139 E HN -0.080 nan 8.360 nan 0.000 0.422 140 P HA 0.025 nan 4.420 nan 0.000 0.267 140 P C -0.283 176.946 177.300 -0.117 0.000 1.200 140 P CA 0.307 63.380 63.100 -0.044 0.000 0.772 140 P CB 0.347 32.024 31.700 -0.038 0.000 0.855 141 L N 0.620 121.725 121.223 -0.197 0.000 3.717 141 L HA -0.283 4.057 4.340 -0.001 0.000 0.414 141 L C 1.192 177.711 176.870 -0.586 0.000 1.228 141 L CA 0.647 55.164 54.840 -0.539 0.000 0.918 141 L CB -2.648 39.128 42.059 -0.472 0.000 1.865 141 L HN 0.871 nan 8.230 nan 0.000 0.922 142 G N -1.563 107.083 108.800 -0.256 0.000 2.162 142 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.260 142 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.260 142 G C 1.132 176.023 174.900 -0.014 0.000 0.976 142 G CA 0.570 45.667 45.100 -0.005 0.000 0.655 142 G HN 1.980 nan 8.290 nan 0.000 0.533 143 G N -1.183 107.587 108.800 -0.051 0.000 2.160 143 G HA2 0.094 4.054 3.960 -0.001 0.000 0.251 143 G HA3 0.094 4.054 3.960 -0.001 0.000 0.251 143 G C 1.794 176.687 174.900 -0.013 0.000 1.008 143 G CA 1.139 46.226 45.100 -0.022 0.000 0.724 143 G HN 1.937 nan 8.290 nan 0.000 0.514 144 G N -0.257 108.509 108.800 -0.056 0.000 2.443 144 G HA2 0.427 4.386 3.960 -0.001 0.000 0.219 144 G HA3 0.427 4.386 3.960 -0.001 0.000 0.219 144 G C 1.892 176.849 174.900 0.095 0.000 1.131 144 G CA 1.651 46.721 45.100 -0.051 0.000 0.775 144 G HN 2.130 nan 8.290 nan 0.000 0.547 145 G N 0.144 108.993 108.800 0.081 0.000 2.566 145 G HA2 0.130 4.089 3.960 -0.001 0.000 0.280 145 G HA3 0.130 4.089 3.960 -0.001 0.000 0.280 145 G C 0.693 175.779 174.900 0.309 0.000 1.225 145 G CA 0.700 45.893 45.100 0.155 0.000 0.966 145 G HN 1.494 nan 8.290 nan 0.000 0.560 146 A N 0.028 122.996 122.820 0.247 0.000 2.448 146 A HA 0.579 4.899 4.320 -0.001 0.000 0.239 146 A C 0.932 178.671 177.584 0.259 0.000 1.080 146 A CA 0.849 53.020 52.037 0.224 0.000 0.779 146 A CB 0.157 19.250 19.000 0.156 0.000 1.026 146 A HN 0.798 nan 8.150 nan 0.000 0.499 147 R N 0.626 121.187 120.500 0.100 0.000 2.221 147 R HA 0.312 4.651 4.340 -0.001 0.000 0.327 147 R C 0.089 176.396 176.300 0.012 0.000 1.033 147 R CA -0.106 55.936 56.100 -0.096 0.000 0.887 147 R CB 0.529 30.734 30.300 -0.158 0.000 1.057 147 R HN 0.815 nan 8.270 nan 0.000 0.455 148 F N 2.142 122.038 119.950 -0.090 0.000 2.220 148 F HA 0.314 4.841 4.527 -0.000 0.000 0.290 148 F C 0.289 176.053 175.800 -0.059 0.000 1.080 148 F CA 0.428 58.403 58.000 -0.043 0.000 1.318 148 F CB 0.561 39.547 39.000 -0.023 0.000 1.063 148 F HN 0.499 nan 8.300 nan 0.000 0.498 149 A N -0.807 121.867 122.820 -0.243 0.000 2.549 149 A HA 0.616 4.935 4.320 -0.001 0.000 0.297 149 A C -1.780 175.733 177.584 -0.120 0.000 1.061 149 A CA -0.506 51.357 52.037 -0.290 0.000 0.690 149 A CB 1.029 19.864 19.000 -0.274 0.000 1.287 149 A HN 0.298 nan 8.150 nan 0.000 0.402 150 c N 0.495 119.048 118.600 -0.078 0.000 2.985 150 c HA 0.966 5.535 4.570 -0.001 0.000 0.314 150 c C 0.103 174.222 174.090 0.047 0.000 1.215 150 c CA 0.636 56.949 56.329 -0.028 0.000 1.414 150 c CB 1.123 43.595 42.510 -0.063 0.000 1.842 150 c HN 1.870 nan 8.230 nan 0.000 0.477 151 G N 2.699 111.537 108.800 0.064 0.000 2.706 151 G HA2 0.607 4.566 3.960 -0.001 0.000 0.297 151 G HA3 0.607 4.566 3.960 -0.001 0.000 0.297 151 G C -1.652 173.296 174.900 0.080 0.000 1.403 151 G CA -0.322 44.838 45.100 0.101 0.000 0.954 151 G HN 0.880 nan 8.290 nan 0.000 0.500 152 V N 1.854 121.815 119.914 0.078 0.000 2.546 152 V HA 0.337 4.456 4.120 -0.001 0.000 0.284 152 V C 0.308 176.433 176.094 0.053 0.000 1.050 152 V CA -0.398 61.935 62.300 0.055 0.000 0.981 152 V CB 1.311 33.158 31.823 0.041 0.000 0.990 152 V HN 0.550 nan 8.190 nan 0.000 0.474 153 I N 4.660 125.255 120.570 0.041 0.000 2.312 153 I HA 0.284 4.453 4.170 -0.001 0.000 0.291 153 I C 0.747 176.872 176.117 0.014 0.000 1.031 153 I CA -0.173 61.145 61.300 0.030 0.000 1.293 153 I CB 0.477 38.490 38.000 0.022 0.000 1.403 153 I HN 0.614 nan 8.210 nan 0.000 0.484 154 E N 0.000 120.209 120.200 0.014 0.000 2.725 154 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 154 E CA 0.000 56.405 56.400 0.008 0.000 0.976 154 E CB 0.000 29.708 29.700 0.013 0.000 0.812 154 E HN 0.000 nan 8.360 nan 0.000 0.440