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 3ksf_1_B DATA FIRST_RESID 3 DATA SEQUENCE TINPTNYTLL KKQAASLIED EHHMIAILSN MSALLNDNLD QINWVGFYLL DATA SEQUENCE EQNELILGPF QGHPACVHIP IGKGVCGTAV SERRTQVVAD VHQFKGHIAC DATA SEQUENCE DANSKSEIVV PIFKDDKIIG VLDIDAPITD RFDDNDKEHL EAIVKIIEKQ DATA SEQUENCE LA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.677 174.700 -0.038 0.000 1.109 3 T CA 0.000 62.083 62.100 -0.028 0.000 1.349 3 T CB 0.000 68.851 68.868 -0.029 0.000 0.612 4 I N 3.222 123.767 120.570 -0.042 0.000 2.410 4 I HA 0.395 4.572 4.170 0.011 0.000 0.286 4 I C -0.831 175.259 176.117 -0.045 0.000 1.009 4 I CA -0.950 60.318 61.300 -0.053 0.000 1.111 4 I CB 1.383 39.342 38.000 -0.068 0.000 1.262 4 I HN 0.063 nan 8.210 nan 0.000 0.443 5 N N 7.584 126.255 118.700 -0.048 0.000 2.468 5 N HA 0.174 4.921 4.740 0.011 0.000 0.265 5 N C -2.324 173.148 175.510 -0.063 0.000 1.199 5 N CA -1.007 52.013 53.050 -0.049 0.000 0.928 5 N CB 0.217 38.673 38.487 -0.050 0.000 1.059 5 N HN 0.273 nan 8.380 nan 0.000 0.467 6 P HA 0.017 nan 4.420 nan 0.000 0.265 6 P C -0.326 176.893 177.300 -0.135 0.000 1.187 6 P CA 0.349 63.407 63.100 -0.070 0.000 0.766 6 P CB 0.436 32.108 31.700 -0.047 0.000 0.820 7 T N 2.196 116.615 114.554 -0.225 0.000 2.799 7 T HA 0.169 4.526 4.350 0.011 0.000 0.286 7 T C 0.435 174.867 174.700 -0.447 0.000 0.973 7 T CA -0.423 61.409 62.100 -0.446 0.000 1.035 7 T CB -0.083 68.243 68.868 -0.904 0.000 0.932 7 T HN 0.347 nan 8.240 nan 0.000 0.469 8 N N 2.571 121.080 118.700 -0.319 0.000 2.895 8 N HA 0.076 4.822 4.740 0.011 0.000 0.277 8 N C 0.331 175.729 175.510 -0.186 0.000 1.185 8 N CA -0.272 52.662 53.050 -0.193 0.000 1.106 8 N CB 0.042 38.461 38.487 -0.113 0.000 1.422 8 N HN 0.540 nan 8.380 nan 0.000 0.521 9 Y N 0.655 120.865 120.300 -0.150 0.000 2.333 9 Y HA -0.164 4.393 4.550 0.011 0.000 0.290 9 Y C 2.449 178.285 175.900 -0.107 0.000 1.144 9 Y CA 0.994 58.987 58.100 -0.178 0.000 1.228 9 Y CB -0.316 37.851 38.460 -0.489 0.000 0.985 9 Y HN 0.413 nan 8.280 nan 0.000 0.542 10 T N 0.173 114.751 114.554 0.041 0.000 2.708 10 T HA -0.187 4.170 4.350 0.011 0.000 0.266 10 T C 1.958 176.685 174.700 0.046 0.000 1.037 10 T CA 1.489 63.619 62.100 0.050 0.000 1.146 10 T CB -0.595 68.290 68.868 0.029 0.000 0.865 10 T HN 0.177 nan 8.240 nan 0.000 0.435 11 L N 0.879 122.113 121.223 0.019 0.000 2.072 11 L HA 0.166 4.512 4.340 0.011 0.000 0.205 11 L C 2.121 179.007 176.870 0.026 0.000 1.079 11 L CA 1.270 56.118 54.840 0.013 0.000 0.752 11 L CB -0.871 41.183 42.059 -0.009 0.000 0.906 11 L HN 0.142 nan 8.230 nan 0.000 0.436 12 L N -0.111 121.130 121.223 0.031 0.000 2.043 12 L HA -0.246 4.101 4.340 0.011 0.000 0.212 12 L C 2.407 179.329 176.870 0.087 0.000 1.075 12 L CA 1.884 56.756 54.840 0.055 0.000 0.752 12 L CB -0.723 41.379 42.059 0.073 0.000 0.891 12 L HN 0.275 nan 8.230 nan 0.000 0.432 13 K N -0.858 119.608 120.400 0.111 0.000 2.211 13 K HA -0.147 4.180 4.320 0.011 0.000 0.203 13 K C 2.053 178.693 176.600 0.066 0.000 1.050 13 K CA 1.147 57.495 56.287 0.102 0.000 0.945 13 K CB -0.048 32.524 32.500 0.119 0.000 0.732 13 K HN 0.369 nan 8.250 nan 0.000 0.451 14 K N 0.896 121.328 120.400 0.052 0.000 2.062 14 K HA -0.105 4.221 4.320 0.011 0.000 0.205 14 K C 2.138 178.754 176.600 0.027 0.000 1.051 14 K CA 1.080 57.388 56.287 0.035 0.000 0.941 14 K CB 0.075 32.591 32.500 0.027 0.000 0.719 14 K HN 0.154 nan 8.250 nan 0.000 0.440 15 Q N 0.118 119.935 119.800 0.028 0.000 2.167 15 Q HA -0.093 4.254 4.340 0.011 0.000 0.202 15 Q C 2.073 178.088 176.000 0.025 0.000 0.970 15 Q CA 1.300 57.115 55.803 0.020 0.000 0.855 15 Q CB -0.055 28.693 28.738 0.017 0.000 0.911 15 Q HN 0.307 nan 8.270 nan 0.000 0.438 16 A N 1.001 123.845 122.820 0.040 0.000 1.898 16 A HA -0.060 4.267 4.320 0.011 0.000 0.216 16 A C 2.285 179.885 177.584 0.027 0.000 1.181 16 A CA 1.416 53.479 52.037 0.043 0.000 0.620 16 A CB -0.740 18.300 19.000 0.067 0.000 0.819 16 A HN 0.379 nan 8.150 nan 0.000 0.442 17 A N -0.520 122.316 122.820 0.027 0.000 1.902 17 A HA -0.075 4.252 4.320 0.011 0.000 0.217 17 A C 2.442 180.027 177.584 0.002 0.000 1.181 17 A CA 2.111 54.157 52.037 0.014 0.000 0.623 17 A CB -0.864 18.148 19.000 0.019 0.000 0.818 17 A HN 0.439 nan 8.150 nan 0.000 0.443 18 S N -0.464 115.238 115.700 0.004 0.000 2.383 18 S HA -0.057 4.420 4.470 0.011 0.000 0.227 18 S C 1.854 176.448 174.600 -0.011 0.000 1.026 18 S CA 1.070 59.267 58.200 -0.004 0.000 0.981 18 S CB -0.397 62.802 63.200 -0.001 0.000 0.818 18 S HN 0.514 nan 8.310 nan 0.000 0.472 19 L N 1.582 122.801 121.223 -0.006 0.000 2.017 19 L HA -0.033 4.314 4.340 0.011 0.000 0.208 19 L C 1.811 178.666 176.870 -0.024 0.000 1.073 19 L CA 1.620 56.453 54.840 -0.011 0.000 0.745 19 L CB -0.214 41.844 42.059 -0.002 0.000 0.894 19 L HN 0.427 nan 8.230 nan 0.000 0.432 20 I N -3.224 117.329 120.570 -0.027 0.000 3.891 20 I HA 0.155 4.331 4.170 0.011 0.000 0.331 20 I C 0.701 176.771 176.117 -0.078 0.000 1.406 20 I CA -0.418 60.851 61.300 -0.051 0.000 1.139 20 I CB -0.141 37.831 38.000 -0.047 0.000 1.056 20 I HN 0.144 nan 8.210 nan 0.000 0.399 21 E N 2.417 122.582 120.200 -0.060 0.000 2.414 21 E HA -0.098 4.259 4.350 0.011 0.000 0.263 21 E C -0.117 176.425 176.600 -0.098 0.000 1.000 21 E CA 0.347 56.707 56.400 -0.067 0.000 0.914 21 E CB 0.335 30.013 29.700 -0.037 0.000 0.948 21 E HN 0.402 nan 8.360 nan 0.000 0.444 22 D N 1.719 122.038 120.400 -0.135 0.000 3.046 22 D HA -0.157 4.489 4.640 0.011 0.000 0.210 22 D C -0.751 175.408 176.300 -0.236 0.000 1.124 22 D CA 1.121 55.033 54.000 -0.148 0.000 0.986 22 D CB -0.559 40.204 40.800 -0.062 0.000 1.118 22 D HN 0.466 nan 8.370 nan 0.000 0.416 23 E N -0.953 119.055 120.200 -0.320 0.000 2.221 23 E HA 0.537 4.894 4.350 0.011 0.000 0.268 23 E C 0.583 176.893 176.600 -0.483 0.000 0.933 23 E CA -0.427 55.813 56.400 -0.267 0.000 0.809 23 E CB 1.357 30.986 29.700 -0.118 0.000 1.190 23 E HN 0.317 nan 8.360 nan 0.000 0.406 24 H N -1.304 117.786 119.070 0.034 0.000 3.794 24 H HA 0.068 4.631 4.556 0.011 0.000 0.258 24 H C -0.220 175.119 175.328 0.017 0.000 1.120 24 H CA -0.222 55.836 56.048 0.017 0.000 1.166 24 H CB 0.439 30.208 29.762 0.012 0.000 1.517 24 H HN 0.450 nan 8.280 nan 0.000 0.615 25 H N 1.867 120.967 119.070 0.050 0.000 3.191 25 H HA -0.035 4.528 4.556 0.011 0.000 0.261 25 H C 1.563 176.875 175.328 -0.026 0.000 1.013 25 H CA 0.051 56.106 56.048 0.011 0.000 1.457 25 H CB 0.451 30.209 29.762 -0.006 0.000 1.535 25 H HN 0.292 nan 8.280 nan 0.000 0.518 26 M N 4.598 124.033 119.600 -0.274 0.000 2.080 26 M HA -0.187 4.300 4.480 0.011 0.000 0.260 26 M C 1.050 177.248 176.300 -0.170 0.000 1.068 26 M CA 1.665 56.842 55.300 -0.205 0.000 1.109 26 M CB 0.045 32.524 32.600 -0.203 0.000 1.342 26 M HN 0.668 nan 8.290 nan 0.000 0.405 27 I N 0.666 121.124 120.570 -0.187 0.000 2.226 27 I HA -0.197 3.979 4.170 0.011 0.000 0.245 27 I C 2.695 178.862 176.117 0.084 0.000 1.100 27 I CA 1.549 62.838 61.300 -0.018 0.000 1.374 27 I CB -1.928 36.106 38.000 0.057 0.000 1.057 27 I HN 0.386 nan 8.210 nan 0.000 0.413 28 A N 0.932 123.939 122.820 0.311 0.000 1.902 28 A HA -0.156 4.170 4.320 0.011 0.000 0.217 28 A C 2.392 179.988 177.584 0.020 0.000 1.181 28 A CA 1.295 53.407 52.037 0.124 0.000 0.623 28 A CB -0.686 18.363 19.000 0.081 0.000 0.818 28 A HN 0.351 nan 8.150 nan 0.000 0.443 29 I N -0.864 119.706 120.570 0.000 0.000 2.179 29 I HA -0.222 3.955 4.170 0.011 0.000 0.242 29 I C 2.226 178.256 176.117 -0.145 0.000 1.088 29 I CA 0.873 62.132 61.300 -0.069 0.000 1.357 29 I CB -0.249 37.699 38.000 -0.087 0.000 1.051 29 I HN 0.223 nan 8.210 nan 0.000 0.409 30 L N 0.156 121.226 121.223 -0.254 0.000 2.093 30 L HA -0.162 4.185 4.340 0.011 0.000 0.208 30 L C 2.666 179.469 176.870 -0.113 0.000 1.085 30 L CA 1.647 56.197 54.840 -0.483 0.000 0.755 30 L CB -1.004 40.694 42.059 -0.603 0.000 0.904 30 L HN 0.115 nan 8.230 nan 0.000 0.435 31 S N -0.345 115.321 115.700 -0.056 0.000 2.348 31 S HA -0.155 4.321 4.470 0.011 0.000 0.221 31 S C 1.790 176.388 174.600 -0.004 0.000 1.033 31 S CA 1.305 59.495 58.200 -0.017 0.000 1.010 31 S CB -0.323 62.855 63.200 -0.036 0.000 0.891 31 S HN 0.454 nan 8.310 nan 0.000 0.442 32 N N 1.034 119.726 118.700 -0.014 0.000 2.166 32 N HA 0.053 4.800 4.740 0.011 0.000 0.186 32 N C 1.569 177.096 175.510 0.028 0.000 1.019 32 N CA 0.918 53.964 53.050 -0.007 0.000 0.856 32 N CB -0.332 38.145 38.487 -0.017 0.000 0.993 32 N HN 0.254 nan 8.380 nan 0.000 0.426 33 M N 0.472 120.108 119.600 0.061 0.000 2.229 33 M HA -0.042 4.445 4.480 0.011 0.000 0.264 33 M C 2.118 178.539 176.300 0.201 0.000 1.063 33 M CA 0.880 56.263 55.300 0.140 0.000 1.114 33 M CB -1.205 31.506 32.600 0.185 0.000 1.387 33 M HN 0.187 nan 8.290 nan 0.000 0.420 34 S N 0.497 116.345 115.700 0.247 0.000 2.383 34 S HA -0.039 4.437 4.470 0.011 0.000 0.227 34 S C 2.093 176.688 174.600 -0.008 0.000 1.026 34 S CA 1.153 59.422 58.200 0.113 0.000 0.981 34 S CB -0.502 62.743 63.200 0.075 0.000 0.818 34 S HN 0.414 nan 8.310 nan 0.000 0.472 35 A N 1.595 124.409 122.820 -0.010 0.000 1.929 35 A HA 0.195 4.522 4.320 0.011 0.000 0.216 35 A C 2.214 179.787 177.584 -0.018 0.000 1.176 35 A CA 1.298 53.312 52.037 -0.039 0.000 0.628 35 A CB -0.851 18.122 19.000 -0.044 0.000 0.816 35 A HN 0.520 nan 8.150 nan 0.000 0.444 36 L N -0.054 121.174 121.223 0.008 0.000 2.017 36 L HA -0.120 4.227 4.340 0.011 0.000 0.208 36 L C 2.314 179.195 176.870 0.017 0.000 1.073 36 L CA 1.727 56.576 54.840 0.015 0.000 0.745 36 L CB -0.427 41.652 42.059 0.033 0.000 0.894 36 L HN 0.407 nan 8.230 nan 0.000 0.432 37 L N -0.560 120.682 121.223 0.031 0.000 2.046 37 L HA -0.220 4.127 4.340 0.011 0.000 0.208 37 L C 2.361 179.235 176.870 0.006 0.000 1.077 37 L CA 1.583 56.442 54.840 0.032 0.000 0.747 37 L CB -0.826 41.252 42.059 0.032 0.000 0.896 37 L HN 0.412 nan 8.230 nan 0.000 0.432 38 N N 0.180 118.868 118.700 -0.021 0.000 2.149 38 N HA -0.205 4.542 4.740 0.011 0.000 0.188 38 N C 1.373 176.867 175.510 -0.027 0.000 1.019 38 N CA 1.460 54.489 53.050 -0.035 0.000 0.857 38 N CB -0.015 38.429 38.487 -0.071 0.000 0.997 38 N HN 0.223 nan 8.380 nan 0.000 0.426 39 D N -0.886 119.499 120.400 -0.026 0.000 2.317 39 D HA 0.027 4.674 4.640 0.011 0.000 0.211 39 D C 0.574 176.857 176.300 -0.028 0.000 0.966 39 D CA 0.587 54.570 54.000 -0.027 0.000 0.876 39 D CB -0.081 40.704 40.800 -0.026 0.000 0.927 39 D HN 0.384 nan 8.370 nan 0.000 0.519 40 N N -0.210 118.475 118.700 -0.025 0.000 2.171 40 N HA 0.119 4.865 4.740 0.011 0.000 0.212 40 N C -0.104 175.368 175.510 -0.063 0.000 1.184 40 N CA 0.005 53.029 53.050 -0.044 0.000 0.888 40 N CB 1.796 40.258 38.487 -0.041 0.000 1.038 40 N HN 0.127 nan 8.380 nan 0.000 0.517 41 L N 1.137 122.343 121.223 -0.028 0.000 2.313 41 L HA 0.354 4.700 4.340 0.011 0.000 0.283 41 L C -0.305 176.556 176.870 -0.014 0.000 1.013 41 L CA -0.781 54.051 54.840 -0.014 0.000 0.816 41 L CB 1.912 44.015 42.059 0.073 0.000 1.236 41 L HN -0.143 nan 8.230 nan 0.000 0.419 42 D N 2.271 122.649 120.400 -0.036 0.000 2.294 42 D HA 0.161 4.808 4.640 0.011 0.000 0.250 42 D C -0.232 176.044 176.300 -0.041 0.000 1.058 42 D CA 0.221 54.199 54.000 -0.037 0.000 0.950 42 D CB 0.852 41.622 40.800 -0.050 0.000 1.158 42 D HN 0.368 nan 8.370 nan 0.000 0.453 43 Q N 0.198 119.976 119.800 -0.037 0.000 2.460 43 Q HA -0.164 4.182 4.340 0.011 0.000 0.311 43 Q C -0.735 175.238 176.000 -0.045 0.000 1.396 43 Q CA 0.788 56.561 55.803 -0.050 0.000 0.838 43 Q CB -1.936 26.750 28.738 -0.088 0.000 1.140 43 Q HN 0.579 nan 8.270 nan 0.000 0.415 44 I N -2.674 117.903 120.570 0.012 0.000 2.865 44 I HA 0.542 4.719 4.170 0.011 0.000 0.302 44 I C 0.952 177.118 176.117 0.082 0.000 1.140 44 I CA -0.875 60.469 61.300 0.074 0.000 1.021 44 I CB 1.904 39.986 38.000 0.137 0.000 1.233 44 I HN 0.020 nan 8.210 nan 0.000 0.427 45 N N 2.113 120.894 118.700 0.134 0.000 2.210 45 N HA 0.103 4.850 4.740 0.011 0.000 0.203 45 N C -0.705 174.941 175.510 0.227 0.000 1.175 45 N CA -0.012 53.123 53.050 0.141 0.000 0.894 45 N CB 0.946 39.521 38.487 0.147 0.000 1.041 45 N HN 0.857 nan 8.380 nan 0.000 0.506 46 W N 0.702 122.023 121.300 0.035 0.000 3.425 46 W HA 0.566 5.231 4.660 0.008 0.000 0.318 46 W C -2.043 174.493 176.519 0.028 0.000 1.201 46 W CA -0.724 56.639 57.345 0.029 0.000 1.212 46 W CB 1.551 31.016 29.460 0.009 0.000 1.355 46 W HN -0.162 nan 8.180 nan 0.000 0.515 47 V N 6.564 126.297 119.914 -0.301 0.000 2.655 47 V HA 0.950 5.077 4.120 0.011 0.000 0.301 47 V C -0.509 175.178 176.094 -0.678 0.000 1.082 47 V CA 0.505 62.645 62.300 -0.267 0.000 0.899 47 V CB 1.047 32.782 31.823 -0.147 0.000 1.014 47 V HN 1.045 nan 8.190 nan 0.000 0.429 48 G N 4.959 113.408 108.800 -0.585 0.000 2.490 48 G HA2 0.664 4.631 3.960 0.011 0.000 0.308 48 G HA3 0.664 4.631 3.960 0.011 0.000 0.308 48 G C -1.981 172.624 174.900 -0.492 0.000 1.286 48 G CA -0.555 44.204 45.100 -0.568 0.000 0.825 48 G HN 0.636 nan 8.290 nan 0.000 0.479 49 F N -0.908 119.062 119.950 0.034 0.000 2.588 49 F HA 0.752 5.285 4.527 0.009 0.000 0.314 49 F C -1.011 174.747 175.800 -0.070 0.000 1.069 49 F CA -0.749 57.293 58.000 0.070 0.000 0.931 49 F CB 2.465 41.486 39.000 0.035 0.000 1.260 49 F HN 0.347 nan 8.300 nan 0.000 0.465 50 Y N 1.793 122.259 120.300 0.278 0.000 2.425 50 Y HA 0.654 5.212 4.550 0.013 0.000 0.344 50 Y C -0.672 175.293 175.900 0.108 0.000 0.969 50 Y CA -0.932 57.260 58.100 0.152 0.000 1.052 50 Y CB 1.810 40.314 38.460 0.074 0.000 1.215 50 Y HN 0.297 nan 8.280 nan 0.000 0.451 51 L N 3.760 125.099 121.223 0.194 0.000 2.325 51 L HA 0.432 4.779 4.340 0.011 0.000 0.278 51 L C -0.859 176.060 176.870 0.082 0.000 1.023 51 L CA -1.147 53.755 54.840 0.102 0.000 0.811 51 L CB 1.503 43.592 42.059 0.049 0.000 1.249 51 L HN 0.436 nan 8.230 nan 0.000 0.431 52 L N 3.607 124.855 121.223 0.041 0.000 2.342 52 L HA 0.270 4.616 4.340 0.011 0.000 0.285 52 L C -0.509 176.374 176.870 0.022 0.000 1.095 52 L CA 0.516 55.370 54.840 0.024 0.000 0.843 52 L CB -0.044 42.010 42.059 -0.009 0.000 1.201 52 L HN 0.526 nan 8.230 nan 0.000 0.445 53 E N 4.574 124.794 120.200 0.035 0.000 2.263 53 E HA 0.323 4.679 4.350 0.011 0.000 0.268 53 E C -0.917 175.708 176.600 0.042 0.000 0.884 53 E CA -0.700 55.720 56.400 0.033 0.000 0.766 53 E CB 1.382 31.104 29.700 0.036 0.000 1.196 53 E HN 0.461 nan 8.360 nan 0.000 0.416 54 Q N 2.324 122.143 119.800 0.032 0.000 2.460 54 Q HA -0.249 4.098 4.340 0.011 0.000 0.311 54 Q C -0.488 175.532 176.000 0.033 0.000 1.396 54 Q CA 0.224 56.047 55.803 0.033 0.000 0.838 54 Q CB -1.423 27.341 28.738 0.043 0.000 1.140 54 Q HN 0.723 nan 8.270 nan 0.000 0.415 55 N N -0.529 118.186 118.700 0.025 0.000 2.714 55 N HA -0.204 4.542 4.740 0.011 0.000 0.250 55 N C -0.262 175.264 175.510 0.026 0.000 1.117 55 N CA 2.121 55.184 53.050 0.020 0.000 0.719 55 N CB -0.677 37.819 38.487 0.016 0.000 1.081 55 N HN 0.909 nan 8.380 nan 0.000 0.557 56 E N -1.162 119.061 120.200 0.038 0.000 2.407 56 E HA 0.525 4.882 4.350 0.011 0.000 0.279 56 E C -1.105 175.527 176.600 0.053 0.000 1.012 56 E CA -0.917 55.512 56.400 0.048 0.000 0.800 56 E CB 0.927 30.678 29.700 0.085 0.000 1.276 56 E HN 0.054 nan 8.360 nan 0.000 0.452 57 L N 1.856 123.105 121.223 0.043 0.000 2.312 57 L HA 0.451 4.798 4.340 0.011 0.000 0.281 57 L C -0.486 176.458 176.870 0.123 0.000 1.070 57 L CA -0.968 53.915 54.840 0.071 0.000 0.805 57 L CB 0.861 42.917 42.059 -0.006 0.000 1.174 57 L HN 0.486 nan 8.230 nan 0.000 0.434 58 I N 4.127 124.787 120.570 0.151 0.000 2.465 58 I HA 0.207 4.384 4.170 0.011 0.000 0.291 58 I C -0.043 176.151 176.117 0.129 0.000 1.014 58 I CA -0.928 60.413 61.300 0.068 0.000 1.093 58 I CB 1.704 39.696 38.000 -0.014 0.000 1.267 58 I HN 0.386 nan 8.210 nan 0.000 0.431 59 L N 5.963 127.225 121.223 0.065 0.000 2.615 59 L HA 0.358 4.704 4.340 0.011 0.000 0.284 59 L C 0.534 177.364 176.870 -0.066 0.000 1.237 59 L CA 0.998 55.734 54.840 -0.174 0.000 0.905 59 L CB 0.125 42.118 42.059 -0.110 0.000 1.149 59 L HN 0.811 nan 8.230 nan 0.000 0.499 60 G N 3.996 112.753 108.800 -0.071 0.000 3.209 60 G HA2 0.617 4.583 3.960 0.011 0.000 0.236 60 G HA3 0.617 4.583 3.960 0.011 0.000 0.236 60 G C -2.910 172.084 174.900 0.157 0.000 1.329 60 G CA -1.186 43.950 45.100 0.061 0.000 1.015 60 G HN 0.537 nan 8.290 nan 0.000 0.571 61 P HA 0.341 nan 4.420 nan 0.000 0.265 61 P C -0.927 176.456 177.300 0.139 0.000 1.187 61 P CA 0.415 63.559 63.100 0.074 0.000 0.766 61 P CB 0.243 31.969 31.700 0.044 0.000 0.820 62 F N -0.766 119.073 119.950 -0.185 0.000 2.741 62 F HA 0.550 5.084 4.527 0.011 0.000 0.313 62 F C -1.659 173.869 175.800 -0.453 0.000 1.153 62 F CA -1.134 56.580 58.000 -0.478 0.000 0.931 62 F CB 1.104 39.574 39.000 -0.883 0.000 1.335 62 F HN 0.002 nan 8.300 nan 0.000 0.460 63 Q N 1.725 121.281 119.800 -0.406 0.000 2.341 63 Q HA 0.699 5.046 4.340 0.011 0.000 0.268 63 Q C 0.016 175.842 176.000 -0.290 0.000 1.013 63 Q CA -0.096 55.504 55.803 -0.338 0.000 0.798 63 Q CB 1.298 29.890 28.738 -0.244 0.000 1.253 63 Q HN 1.285 nan 8.270 nan 0.000 0.457 64 G N 1.545 110.272 108.800 -0.121 0.000 2.332 64 G HA2 -0.001 3.965 3.960 0.011 0.000 0.265 64 G HA3 -0.001 3.965 3.960 0.011 0.000 0.265 64 G C -1.347 173.702 174.900 0.248 0.000 1.329 64 G CA -0.972 44.102 45.100 -0.044 0.000 0.949 64 G HN 0.629 nan 8.290 nan 0.000 0.476 65 H N 1.049 120.393 119.070 0.458 0.000 2.547 65 H HA 0.474 5.032 4.556 0.004 0.000 0.362 65 H C -1.953 173.662 175.328 0.479 0.000 1.181 65 H CA -1.077 55.204 56.048 0.389 0.000 1.376 65 H CB 0.837 30.748 29.762 0.248 0.000 1.488 65 H HN 0.280 nan 8.280 nan 0.000 0.583 66 P HA 0.056 nan 4.420 nan 0.000 0.266 66 P C -1.137 176.239 177.300 0.127 0.000 1.193 66 P CA 0.334 63.648 63.100 0.357 0.000 0.770 66 P CB 0.652 32.501 31.700 0.248 0.000 0.836 67 A N 1.860 124.659 122.820 -0.036 0.000 2.485 67 A HA 0.514 4.841 4.320 0.011 0.000 0.292 67 A C -0.636 176.906 177.584 -0.071 0.000 1.147 67 A CA -0.549 51.390 52.037 -0.163 0.000 0.750 67 A CB 0.668 19.407 19.000 -0.434 0.000 1.331 67 A HN 0.548 nan 8.150 nan 0.000 0.419 68 C N 0.692 119.948 119.300 -0.074 0.000 2.642 68 C HA 0.247 4.714 4.460 0.011 0.000 0.420 68 C C 2.088 177.111 174.990 0.056 0.000 1.349 68 C CA -0.127 58.890 59.018 -0.003 0.000 1.821 68 C CB -0.361 27.362 27.740 -0.028 0.000 2.637 68 C HN 0.553 nan 8.230 nan 0.000 0.605 69 V N 2.463 122.412 119.914 0.058 0.000 2.323 69 V HA -0.080 4.047 4.120 0.011 0.000 0.244 69 V C 0.576 176.582 176.094 -0.146 0.000 1.041 69 V CA 1.634 63.908 62.300 -0.043 0.000 1.025 69 V CB -0.619 31.141 31.823 -0.106 0.000 0.656 69 V HN 0.840 nan 8.190 nan 0.000 0.451 70 H N -0.913 118.201 119.070 0.074 0.000 2.459 70 H HA 0.662 5.225 4.556 0.011 0.000 0.332 70 H C -0.559 174.770 175.328 0.002 0.000 1.094 70 H CA -0.493 55.587 56.048 0.053 0.000 1.224 70 H CB 1.091 30.871 29.762 0.030 0.000 1.449 70 H HN 0.129 nan 8.280 nan 0.000 0.484 71 I N 4.838 125.447 120.570 0.065 0.000 2.439 71 I HA 0.272 4.449 4.170 0.011 0.000 0.283 71 I C -2.510 173.592 176.117 -0.025 0.000 1.023 71 I CA -2.220 59.049 61.300 -0.052 0.000 1.100 71 I CB 2.015 39.869 38.000 -0.242 0.000 1.238 71 I HN 0.349 nan 8.210 nan 0.000 0.445 72 P HA 0.183 nan 4.420 nan 0.000 0.269 72 P C -0.172 177.115 177.300 -0.021 0.000 1.209 72 P CA -0.124 62.974 63.100 -0.004 0.000 0.776 72 P CB 0.644 32.343 31.700 -0.003 0.000 0.876 73 I N 1.667 122.231 120.570 -0.010 0.000 2.618 73 I HA 0.106 4.283 4.170 0.011 0.000 0.284 73 I C 1.629 177.744 176.117 -0.004 0.000 1.146 73 I CA 1.083 62.374 61.300 -0.014 0.000 1.425 73 I CB -0.440 37.557 38.000 -0.005 0.000 1.383 73 I HN 0.728 nan 8.210 nan 0.000 0.562 74 G N 4.477 113.278 108.800 0.000 0.000 2.176 74 G HA2 -0.211 3.755 3.960 0.011 0.000 0.253 74 G HA3 -0.211 3.755 3.960 0.011 0.000 0.253 74 G C 0.060 174.982 174.900 0.036 0.000 0.979 74 G CA -0.353 44.760 45.100 0.022 0.000 0.641 74 G HN 0.484 nan 8.290 nan 0.000 0.530 75 K N 0.944 121.351 120.400 0.011 0.000 2.265 75 K HA 0.653 4.979 4.320 0.011 0.000 0.267 75 K C 0.768 177.362 176.600 -0.011 0.000 0.994 75 K CA 0.234 56.530 56.287 0.016 0.000 0.860 75 K CB 1.164 33.659 32.500 -0.008 0.000 1.099 75 K HN 1.633 nan 8.250 nan 0.000 0.448 76 G N 0.609 109.439 108.800 0.049 0.000 2.829 76 G HA2 -0.257 3.709 3.960 0.011 0.000 0.628 76 G HA3 -0.257 3.709 3.960 0.011 0.000 0.628 76 G C 0.741 175.524 174.900 -0.195 0.000 1.412 76 G CA -0.453 44.618 45.100 -0.047 0.000 0.864 76 G HN 0.191 nan 8.290 nan 0.000 0.544 77 V N -0.084 119.499 119.914 -0.552 0.000 2.332 77 V HA -0.297 3.830 4.120 0.011 0.000 0.248 77 V C 3.156 179.067 176.094 -0.306 0.000 1.055 77 V CA 2.931 64.817 62.300 -0.691 0.000 1.038 77 V CB -1.190 30.208 31.823 -0.709 0.000 0.651 77 V HN 0.931 nan 8.190 nan 0.000 0.450 78 C N 0.856 119.978 119.300 -0.297 0.000 2.453 78 C HA -0.019 4.447 4.460 0.011 0.000 0.277 78 C C 2.982 177.858 174.990 -0.189 0.000 1.262 78 C CA 0.804 59.660 59.018 -0.270 0.000 1.718 78 C CB -1.696 25.759 27.740 -0.475 0.000 2.031 78 C HN 0.677 nan 8.230 nan 0.000 0.480 79 G N -0.176 108.521 108.800 -0.170 0.000 2.432 79 G HA2 -0.166 3.800 3.960 0.011 0.000 0.219 79 G HA3 -0.166 3.800 3.960 0.011 0.000 0.219 79 G C 1.653 176.535 174.900 -0.029 0.000 1.135 79 G CA 1.594 46.638 45.100 -0.093 0.000 0.767 79 G HN 0.523 nan 8.290 nan 0.000 0.550 80 T N 1.301 115.859 114.554 0.007 0.000 2.951 80 T HA 0.167 4.524 4.350 0.011 0.000 0.268 80 T C 2.756 177.486 174.700 0.050 0.000 1.073 80 T CA 1.003 63.151 62.100 0.079 0.000 1.134 80 T CB -0.132 68.880 68.868 0.240 0.000 0.884 80 T HN 0.349 nan 8.240 nan 0.000 0.479 81 A N 0.947 123.769 122.820 0.004 0.000 1.972 81 A HA -0.014 4.313 4.320 0.011 0.000 0.219 81 A C 2.466 180.046 177.584 -0.006 0.000 1.169 81 A CA 1.152 53.189 52.037 0.000 0.000 0.635 81 A CB -0.715 18.264 19.000 -0.035 0.000 0.810 81 A HN 0.378 nan 8.150 nan 0.000 0.446 82 V N 0.523 120.421 119.914 -0.026 0.000 2.379 82 V HA -0.177 3.950 4.120 0.011 0.000 0.243 82 V C 2.974 179.066 176.094 -0.004 0.000 1.035 82 V CA 2.087 64.367 62.300 -0.034 0.000 1.035 82 V CB -0.873 30.923 31.823 -0.045 0.000 0.673 82 V HN 0.780 nan 8.190 nan 0.000 0.457 83 S N 0.775 116.480 115.700 0.008 0.000 2.359 83 S HA -0.259 4.218 4.470 0.011 0.000 0.224 83 S C 1.729 176.348 174.600 0.032 0.000 1.035 83 S CA 1.829 60.041 58.200 0.020 0.000 1.018 83 S CB -0.547 62.668 63.200 0.025 0.000 0.876 83 S HN 0.725 nan 8.310 nan 0.000 0.448 84 E N 0.929 121.154 120.200 0.042 0.000 2.435 84 E HA 0.117 4.474 4.350 0.011 0.000 0.195 84 E C 0.047 176.687 176.600 0.066 0.000 1.029 84 E CA -0.020 56.409 56.400 0.050 0.000 0.865 84 E CB -0.116 29.617 29.700 0.055 0.000 0.833 84 E HN 0.480 nan 8.360 nan 0.000 0.510 85 R N 0.639 121.181 120.500 0.070 0.000 3.525 85 R HA -0.211 4.135 4.340 0.011 0.000 0.276 85 R C -0.239 176.161 176.300 0.168 0.000 1.116 85 R CA 0.926 57.100 56.100 0.123 0.000 0.745 85 R CB -2.025 28.369 30.300 0.157 0.000 1.185 85 R HN 0.304 nan 8.270 nan 0.000 0.454 86 R N -2.371 118.198 120.500 0.114 0.000 2.739 86 R HA 0.439 4.786 4.340 0.011 0.000 0.271 86 R C -0.915 175.432 176.300 0.079 0.000 1.010 86 R CA -0.976 55.189 56.100 0.108 0.000 0.897 86 R CB 1.009 31.353 30.300 0.075 0.000 1.236 86 R HN -0.102 nan 8.270 nan 0.000 0.466 87 T N 2.624 117.220 114.554 0.071 0.000 2.928 87 T HA 0.064 4.420 4.350 0.011 0.000 0.305 87 T C -0.427 174.292 174.700 0.032 0.000 1.035 87 T CA -0.050 62.073 62.100 0.038 0.000 1.145 87 T CB 0.502 69.384 68.868 0.024 0.000 0.963 87 T HN 0.309 nan 8.240 nan 0.000 0.545 88 Q N 2.400 122.208 119.800 0.013 0.000 2.333 88 Q HA 0.448 4.795 4.340 0.011 0.000 0.265 88 Q C -0.965 175.040 176.000 0.008 0.000 0.989 88 Q CA -0.510 55.314 55.803 0.035 0.000 0.842 88 Q CB 2.072 30.827 28.738 0.028 0.000 1.262 88 Q HN 0.387 nan 8.270 nan 0.000 0.451 89 V N 3.299 123.242 119.914 0.048 0.000 2.326 89 V HA 0.331 4.458 4.120 0.011 0.000 0.281 89 V C -0.221 175.933 176.094 0.100 0.000 1.015 89 V CA -0.693 61.643 62.300 0.061 0.000 0.823 89 V CB 1.739 33.606 31.823 0.073 0.000 1.009 89 V HN 0.466 nan 8.190 nan 0.000 0.436 90 V N 4.302 124.276 119.914 0.100 0.000 2.370 90 V HA 0.482 4.609 4.120 0.011 0.000 0.283 90 V C 1.058 177.208 176.094 0.093 0.000 1.023 90 V CA 0.158 62.520 62.300 0.103 0.000 0.857 90 V CB 1.346 33.198 31.823 0.047 0.000 0.985 90 V HN 0.902 nan 8.190 nan 0.000 0.443 91 A N 3.225 126.088 122.820 0.072 0.000 2.072 91 A HA 0.119 4.446 4.320 0.011 0.000 0.216 91 A C 0.786 178.370 177.584 -0.001 0.000 1.156 91 A CA 0.997 53.058 52.037 0.041 0.000 0.701 91 A CB -0.032 18.989 19.000 0.035 0.000 0.816 91 A HN 0.777 nan 8.150 nan 0.000 0.458 92 D N -0.965 119.428 120.400 -0.012 0.000 2.354 92 D HA 0.203 4.850 4.640 0.011 0.000 0.230 92 D C 0.792 177.029 176.300 -0.105 0.000 1.361 92 D CA 0.215 54.172 54.000 -0.071 0.000 0.992 92 D CB 1.097 41.884 40.800 -0.022 0.000 1.409 92 D HN 0.138 nan 8.370 nan 0.000 0.573 93 V N 1.786 121.541 119.914 -0.264 0.000 2.720 93 V HA -0.156 3.971 4.120 0.011 0.000 0.256 93 V C 1.582 177.409 176.094 -0.446 0.000 1.082 93 V CA 1.473 63.490 62.300 -0.473 0.000 1.101 93 V CB -1.116 30.235 31.823 -0.785 0.000 0.693 93 V HN 0.579 nan 8.190 nan 0.000 0.479 94 H N -0.329 118.628 119.070 -0.188 0.000 2.546 94 H HA 0.070 4.632 4.556 0.011 0.000 0.277 94 H C 1.751 177.082 175.328 0.005 0.000 1.004 94 H CA 0.933 56.956 56.048 -0.041 0.000 1.231 94 H CB 0.243 30.013 29.762 0.013 0.000 1.382 94 H HN 0.421 nan 8.280 nan 0.000 0.580 95 Q N 0.002 119.866 119.800 0.107 0.000 2.247 95 Q HA 0.062 4.408 4.340 0.011 0.000 0.204 95 Q C -0.600 175.441 176.000 0.067 0.000 0.872 95 Q CA -0.087 55.761 55.803 0.075 0.000 0.951 95 Q CB 0.279 29.045 28.738 0.047 0.000 1.099 95 Q HN 0.296 nan 8.270 nan 0.000 0.501 96 F N 1.916 121.836 119.950 -0.050 0.000 2.404 96 F HA 0.217 4.752 4.527 0.013 0.000 0.345 96 F C 0.665 176.475 175.800 0.016 0.000 1.110 96 F CA -0.938 57.039 58.000 -0.039 0.000 1.130 96 F CB 0.747 39.689 39.000 -0.096 0.000 1.129 96 F HN -0.267 nan 8.300 nan 0.000 0.500 97 K N 4.638 124.866 120.400 -0.285 0.000 2.504 97 K HA 0.127 4.454 4.320 0.011 0.000 0.278 97 K C 0.753 177.448 176.600 0.159 0.000 1.025 97 K CA 0.973 57.203 56.287 -0.094 0.000 1.093 97 K CB -0.199 32.164 32.500 -0.228 0.000 0.873 97 K HN 1.046 nan 8.250 nan 0.000 0.483 98 G N 4.333 113.214 108.800 0.136 0.000 2.334 98 G HA2 -0.310 3.656 3.960 0.011 0.000 0.279 98 G HA3 -0.310 3.656 3.960 0.011 0.000 0.279 98 G C -0.123 174.924 174.900 0.246 0.000 0.918 98 G CA 0.580 45.771 45.100 0.151 0.000 1.314 98 G HN 0.949 nan 8.290 nan 0.000 0.463 99 H N 0.570 119.733 119.070 0.155 0.000 2.886 99 H HA 0.289 4.852 4.556 0.011 0.000 0.329 99 H C 1.198 176.547 175.328 0.035 0.000 1.044 99 H CA 0.099 56.219 56.048 0.121 0.000 1.456 99 H CB 0.435 30.280 29.762 0.138 0.000 1.464 99 H HN 0.549 nan 8.280 nan 0.000 0.573 100 I N 3.016 123.471 120.570 -0.191 0.000 2.523 100 I HA 0.613 4.790 4.170 0.011 0.000 0.281 100 I C -1.002 174.843 176.117 -0.452 0.000 1.126 100 I CA -0.554 60.580 61.300 -0.276 0.000 1.187 100 I CB 0.643 38.556 38.000 -0.146 0.000 1.478 100 I HN 0.459 nan 8.210 nan 0.000 0.522 101 A N 3.706 126.147 122.820 -0.632 0.000 2.513 101 A HA 0.458 4.785 4.320 0.011 0.000 0.296 101 A C -0.559 176.859 177.584 -0.276 0.000 1.052 101 A CA -0.533 51.225 52.037 -0.465 0.000 0.714 101 A CB 1.473 20.176 19.000 -0.496 0.000 1.279 101 A HN 0.703 nan 8.150 nan 0.000 0.397 102 C N 1.864 121.068 119.300 -0.161 0.000 2.668 102 C HA 0.339 4.806 4.460 0.011 0.000 0.301 102 C C -0.030 174.933 174.990 -0.044 0.000 1.351 102 C CA -0.137 58.830 59.018 -0.085 0.000 1.757 102 C CB -1.851 25.845 27.740 -0.073 0.000 2.179 102 C HN 0.773 nan 8.230 nan 0.000 0.586 103 D N 0.531 120.909 120.400 -0.038 0.000 2.347 103 D HA 0.367 5.013 4.640 0.011 0.000 0.235 103 D C 1.033 177.371 176.300 0.064 0.000 1.149 103 D CA 0.271 54.275 54.000 0.008 0.000 0.850 103 D CB 1.835 42.627 40.800 -0.013 0.000 1.061 103 D HN 0.408 nan 8.370 nan 0.000 0.487 104 A N 4.530 127.389 122.820 0.065 0.000 2.019 104 A HA -0.149 4.177 4.320 0.011 0.000 0.219 104 A C 1.351 178.996 177.584 0.100 0.000 1.164 104 A CA 0.899 52.989 52.037 0.088 0.000 0.644 104 A CB -0.034 19.002 19.000 0.060 0.000 0.805 104 A HN 0.577 nan 8.150 nan 0.000 0.449 105 N N -0.099 118.657 118.700 0.092 0.000 2.321 105 N HA 0.084 4.831 4.740 0.011 0.000 0.242 105 N C -0.432 175.122 175.510 0.073 0.000 1.141 105 N CA 0.192 53.293 53.050 0.086 0.000 0.864 105 N CB 0.604 39.153 38.487 0.103 0.000 1.100 105 N HN 0.214 nan 8.380 nan 0.000 0.510 106 S N 0.533 116.270 115.700 0.062 0.000 2.474 106 S HA 0.308 4.785 4.470 0.011 0.000 0.320 106 S C 0.909 175.481 174.600 -0.047 0.000 1.067 106 S CA -0.467 57.755 58.200 0.037 0.000 1.127 106 S CB 0.610 63.838 63.200 0.046 0.000 0.971 106 S HN 0.034 nan 8.310 nan 0.000 0.472 107 K N 1.927 122.279 120.400 -0.079 0.000 2.344 107 K HA 0.187 4.514 4.320 0.011 0.000 0.200 107 K C 0.411 176.916 176.600 -0.158 0.000 1.132 107 K CA 0.383 56.556 56.287 -0.190 0.000 0.935 107 K CB 0.523 32.953 32.500 -0.117 0.000 1.089 107 K HN 0.678 nan 8.250 nan 0.000 0.496 108 S N 0.237 115.905 115.700 -0.054 0.000 2.570 108 S HA 0.591 5.068 4.470 0.011 0.000 0.286 108 S C -0.895 173.800 174.600 0.159 0.000 1.099 108 S CA -0.783 57.427 58.200 0.016 0.000 0.913 108 S CB 3.079 66.274 63.200 -0.009 0.000 1.085 108 S HN 0.147 nan 8.310 nan 0.000 0.480 109 E N 0.488 120.812 120.200 0.206 0.000 2.412 109 E HA 0.667 5.024 4.350 0.011 0.000 0.279 109 E C -2.015 174.609 176.600 0.040 0.000 0.984 109 E CA -0.837 55.671 56.400 0.180 0.000 0.788 109 E CB 2.221 31.914 29.700 -0.012 0.000 1.277 109 E HN 0.764 nan 8.360 nan 0.000 0.455 110 I N 2.917 123.339 120.570 -0.247 0.000 2.569 110 I HA 0.480 4.657 4.170 0.011 0.000 0.290 110 I C -1.862 174.100 176.117 -0.258 0.000 1.088 110 I CA -0.759 60.332 61.300 -0.349 0.000 1.047 110 I CB 1.735 39.292 38.000 -0.738 0.000 1.237 110 I HN 0.322 nan 8.210 nan 0.000 0.421 111 V N 7.459 127.279 119.914 -0.156 0.000 2.531 111 V HA 0.471 4.597 4.120 0.011 0.000 0.301 111 V C -0.611 175.446 176.094 -0.061 0.000 1.034 111 V CA -0.632 61.606 62.300 -0.103 0.000 0.865 111 V CB 1.880 33.645 31.823 -0.098 0.000 0.995 111 V HN 0.453 nan 8.190 nan 0.000 0.424 112 V N 7.218 127.112 119.914 -0.033 0.000 2.409 112 V HA 0.441 4.568 4.120 0.011 0.000 0.291 112 V C -2.163 173.956 176.094 0.041 0.000 1.020 112 V CA -1.862 60.447 62.300 0.014 0.000 0.848 112 V CB 2.111 33.947 31.823 0.021 0.000 0.990 112 V HN 0.718 nan 8.190 nan 0.000 0.430 113 P HA 0.311 nan 4.420 nan 0.000 0.271 113 P C -0.761 176.506 177.300 -0.054 0.000 1.218 113 P CA -0.025 63.034 63.100 -0.068 0.000 0.780 113 P CB 1.309 32.927 31.700 -0.137 0.000 0.901 114 I N 2.725 123.202 120.570 -0.156 0.000 2.354 114 I HA 0.348 4.525 4.170 0.011 0.000 0.292 114 I C 0.090 176.074 176.117 -0.222 0.000 0.989 114 I CA -0.702 60.573 61.300 -0.042 0.000 1.188 114 I CB 0.685 38.705 38.000 0.033 0.000 1.342 114 I HN 0.164 nan 8.210 nan 0.000 0.457 115 F N 4.829 124.797 119.950 0.031 0.000 2.507 115 F HA 0.601 5.135 4.527 0.012 0.000 0.327 115 F C 0.115 175.923 175.800 0.014 0.000 1.068 115 F CA -0.783 57.229 58.000 0.021 0.000 0.965 115 F CB 1.676 40.686 39.000 0.016 0.000 1.192 115 F HN 0.260 nan 8.300 nan 0.000 0.476 116 K N 1.728 122.250 120.400 0.202 0.000 2.615 116 K HA 0.203 4.530 4.320 0.011 0.000 0.249 116 K C -1.302 175.364 176.600 0.111 0.000 0.977 116 K CA -0.440 55.916 56.287 0.115 0.000 0.833 116 K CB 1.023 33.556 32.500 0.056 0.000 1.208 116 K HN 0.700 nan 8.250 nan 0.000 0.443 117 D N 3.882 124.334 120.400 0.087 0.000 2.708 117 D HA -0.186 4.461 4.640 0.011 0.000 0.236 117 D C -0.714 175.640 176.300 0.091 0.000 1.146 117 D CA 1.684 55.724 54.000 0.066 0.000 0.662 117 D CB -0.560 40.266 40.800 0.045 0.000 1.059 117 D HN 0.950 nan 8.370 nan 0.000 0.428 118 D N -1.568 118.913 120.400 0.134 0.000 3.059 118 D HA -0.213 4.434 4.640 0.011 0.000 0.220 118 D C 0.126 176.607 176.300 0.302 0.000 1.169 118 D CA 1.212 55.314 54.000 0.170 0.000 0.902 118 D CB -0.666 40.167 40.800 0.055 0.000 1.116 118 D HN 0.535 nan 8.370 nan 0.000 0.417 119 K N 0.151 120.717 120.400 0.277 0.000 2.324 119 K HA 0.565 4.892 4.320 0.011 0.000 0.253 119 K C 0.440 177.063 176.600 0.038 0.000 0.932 119 K CA -0.819 55.568 56.287 0.165 0.000 0.799 119 K CB 2.054 34.599 32.500 0.075 0.000 1.154 119 K HN -0.033 nan 8.250 nan 0.000 0.425 120 I N 4.535 125.010 120.570 -0.159 0.000 2.533 120 I HA -0.006 4.171 4.170 0.011 0.000 0.284 120 I C 1.377 177.378 176.117 -0.192 0.000 1.109 120 I CA 0.271 61.314 61.300 -0.428 0.000 1.412 120 I CB 0.269 38.021 38.000 -0.413 0.000 1.396 120 I HN 0.670 nan 8.210 nan 0.000 0.543 121 I N 2.316 122.784 120.570 -0.169 0.000 4.139 121 I HA 0.587 4.764 4.170 0.011 0.000 0.335 121 I C 0.712 176.802 176.117 -0.045 0.000 1.327 121 I CA -0.132 61.123 61.300 -0.074 0.000 1.112 121 I CB 0.489 38.463 38.000 -0.044 0.000 1.058 121 I HN 0.630 nan 8.210 nan 0.000 0.396 122 G N 1.138 109.902 108.800 -0.061 0.000 2.321 122 G HA2 0.477 4.444 3.960 0.011 0.000 0.296 122 G HA3 0.477 4.444 3.960 0.011 0.000 0.296 122 G C -1.549 173.373 174.900 0.037 0.000 1.287 122 G CA 0.043 45.160 45.100 0.027 0.000 0.846 122 G HN 0.494 nan 8.290 nan 0.000 0.508 123 V N -2.532 117.477 119.914 0.158 0.000 3.087 123 V HA 0.881 5.008 4.120 0.011 0.000 0.306 123 V C -1.208 175.043 176.094 0.261 0.000 1.187 123 V CA -1.136 61.253 62.300 0.148 0.000 0.999 123 V CB 1.693 33.559 31.823 0.071 0.000 1.049 123 V HN 1.638 nan 8.190 nan 0.000 0.431 124 L N 2.598 123.910 121.223 0.149 0.000 2.282 124 L HA 0.892 5.239 4.340 0.011 0.000 0.288 124 L C -0.828 176.008 176.870 -0.057 0.000 1.033 124 L CA 0.398 55.207 54.840 -0.051 0.000 0.807 124 L CB 0.991 43.033 42.059 -0.029 0.000 1.209 124 L HN 1.014 nan 8.230 nan 0.000 0.423 125 D N 5.135 125.513 120.400 -0.038 0.000 2.502 125 D HA 0.566 5.212 4.640 0.011 0.000 0.249 125 D C -1.247 175.127 176.300 0.123 0.000 1.092 125 D CA -0.099 53.951 54.000 0.083 0.000 0.839 125 D CB 1.102 42.067 40.800 0.274 0.000 1.264 125 D HN 0.533 nan 8.370 nan 0.000 0.511 126 I N 2.910 123.492 120.570 0.020 0.000 2.534 126 I HA 0.352 4.529 4.170 0.011 0.000 0.288 126 I C -0.979 175.241 176.117 0.171 0.000 1.077 126 I CA -0.967 60.389 61.300 0.092 0.000 1.051 126 I CB 2.027 39.993 38.000 -0.056 0.000 1.234 126 I HN 0.319 nan 8.210 nan 0.000 0.425 127 D N 5.212 125.799 120.400 0.312 0.000 2.477 127 D HA 0.844 5.491 4.640 0.011 0.000 0.234 127 D C -1.031 175.445 176.300 0.294 0.000 1.048 127 D CA -0.723 53.461 54.000 0.307 0.000 0.959 127 D CB 2.199 43.089 40.800 0.150 0.000 1.408 127 D HN 0.605 nan 8.370 nan 0.000 0.496 128 A N 0.355 123.287 122.820 0.187 0.000 2.469 128 A HA 0.699 5.026 4.320 0.011 0.000 0.299 128 A C -2.296 175.300 177.584 0.020 0.000 1.098 128 A CA -1.483 50.588 52.037 0.057 0.000 0.737 128 A CB 2.011 20.940 19.000 -0.119 0.000 1.312 128 A HN 0.549 nan 8.150 nan 0.000 0.414 129 P HA 0.127 nan 4.420 nan 0.000 0.249 129 P C -0.007 177.284 177.300 -0.016 0.000 1.229 129 P CA 0.633 63.740 63.100 0.011 0.000 0.788 129 P CB -0.422 31.293 31.700 0.026 0.000 1.072 130 I N -3.477 117.064 120.570 -0.048 0.000 3.002 130 I HA 0.587 4.764 4.170 0.011 0.000 0.310 130 I C -0.135 175.937 176.117 -0.075 0.000 1.087 130 I CA -1.253 60.013 61.300 -0.056 0.000 1.017 130 I CB 2.137 40.097 38.000 -0.066 0.000 1.226 130 I HN -0.321 nan 8.210 nan 0.000 0.443 131 T N -1.661 112.857 114.554 -0.060 0.000 2.874 131 T HA 0.290 4.647 4.350 0.011 0.000 0.281 131 T C 0.038 174.701 174.700 -0.062 0.000 0.994 131 T CA -0.036 62.030 62.100 -0.057 0.000 1.015 131 T CB 0.755 69.603 68.868 -0.034 0.000 1.028 131 T HN 0.828 nan 8.240 nan 0.000 0.523 132 D N -0.639 119.736 120.400 -0.041 0.000 2.737 132 D HA -0.176 4.471 4.640 0.011 0.000 0.233 132 D C 1.028 177.274 176.300 -0.089 0.000 1.155 132 D CA 0.909 54.892 54.000 -0.029 0.000 0.667 132 D CB -0.562 40.230 40.800 -0.014 0.000 1.060 132 D HN 0.652 nan 8.370 nan 0.000 0.427 133 R N 0.104 120.483 120.500 -0.202 0.000 2.096 133 R HA 0.001 4.348 4.340 0.011 0.000 0.235 133 R C 0.153 176.138 176.300 -0.525 0.000 1.127 133 R CA 1.260 57.089 56.100 -0.451 0.000 0.968 133 R CB 0.028 29.865 30.300 -0.772 0.000 0.861 133 R HN 0.200 nan 8.270 nan 0.000 0.440 134 F N 1.541 121.513 119.950 0.037 0.000 2.404 134 F HA 0.278 4.811 4.527 0.010 0.000 0.354 134 F C 0.003 175.831 175.800 0.047 0.000 1.122 134 F CA -1.488 56.544 58.000 0.053 0.000 1.080 134 F CB 1.169 40.198 39.000 0.049 0.000 1.131 134 F HN 0.134 nan 8.300 nan 0.000 0.471 135 D N 0.093 120.620 120.400 0.212 0.000 2.569 135 D HA 0.211 4.858 4.640 0.011 0.000 0.266 135 D C 0.496 176.874 176.300 0.130 0.000 1.164 135 D CA -0.579 53.504 54.000 0.138 0.000 1.071 135 D CB 0.557 41.417 40.800 0.100 0.000 1.183 135 D HN 0.274 nan 8.370 nan 0.000 0.613 136 D N -0.779 119.672 120.400 0.086 0.000 2.149 136 D HA -0.203 4.444 4.640 0.011 0.000 0.198 136 D C 1.409 177.737 176.300 0.047 0.000 0.990 136 D CA 0.872 54.904 54.000 0.054 0.000 0.839 136 D CB -0.188 40.633 40.800 0.035 0.000 0.948 136 D HN 0.522 nan 8.370 nan 0.000 0.460 137 N N 0.863 119.618 118.700 0.092 0.000 2.058 137 N HA -0.161 4.586 4.740 0.011 0.000 0.191 137 N C 1.141 176.732 175.510 0.135 0.000 1.037 137 N CA 1.103 54.236 53.050 0.138 0.000 0.848 137 N CB 0.160 38.775 38.487 0.212 0.000 1.021 137 N HN 0.041 nan 8.380 nan 0.000 0.422 138 D N 0.960 121.473 120.400 0.189 0.000 2.104 138 D HA -0.196 4.451 4.640 0.011 0.000 0.194 138 D C 1.853 178.154 176.300 0.002 0.000 0.994 138 D CA 0.981 55.091 54.000 0.184 0.000 0.830 138 D CB -0.225 40.827 40.800 0.420 0.000 0.959 138 D HN 0.414 nan 8.370 nan 0.000 0.452 139 K N 0.977 121.390 120.400 0.022 0.000 2.020 139 K HA -0.227 4.100 4.320 0.011 0.000 0.212 139 K C 2.077 178.613 176.600 -0.107 0.000 1.050 139 K CA 1.631 57.897 56.287 -0.036 0.000 0.929 139 K CB -0.048 32.447 32.500 -0.007 0.000 0.714 139 K HN 0.074 nan 8.250 nan 0.000 0.443 140 E N -0.335 119.769 120.200 -0.159 0.000 2.038 140 E HA -0.259 4.098 4.350 0.011 0.000 0.195 140 E C 1.849 178.220 176.600 -0.381 0.000 1.000 140 E CA 1.887 58.121 56.400 -0.277 0.000 0.803 140 E CB -0.132 29.340 29.700 -0.381 0.000 0.750 140 E HN 0.542 nan 8.360 nan 0.000 0.448 141 H N -0.157 118.708 119.070 -0.341 0.000 2.457 141 H HA -0.001 4.561 4.556 0.011 0.000 0.294 141 H C 2.045 177.166 175.328 -0.345 0.000 1.064 141 H CA 1.200 56.958 56.048 -0.482 0.000 1.330 141 H CB 0.097 29.170 29.762 -1.149 0.000 1.395 141 H HN 0.172 nan 8.280 nan 0.000 0.541 142 L N 0.140 121.250 121.223 -0.187 0.000 2.179 142 L HA -0.091 4.256 4.340 0.011 0.000 0.208 142 L C 1.962 178.821 176.870 -0.018 0.000 1.096 142 L CA 1.031 55.844 54.840 -0.044 0.000 0.779 142 L CB -0.121 41.917 42.059 -0.035 0.000 0.922 142 L HN 0.359 nan 8.230 nan 0.000 0.443 143 E N 0.209 120.380 120.200 -0.049 0.000 2.152 143 E HA -0.158 4.199 4.350 0.011 0.000 0.192 143 E C 2.276 178.874 176.600 -0.003 0.000 0.983 143 E CA 0.987 57.379 56.400 -0.014 0.000 0.818 143 E CB -0.065 29.617 29.700 -0.031 0.000 0.758 143 E HN 0.477 nan 8.360 nan 0.000 0.467 144 A N 1.148 123.948 122.820 -0.034 0.000 1.929 144 A HA -0.111 4.216 4.320 0.011 0.000 0.216 144 A C 2.127 179.732 177.584 0.035 0.000 1.176 144 A CA 0.785 52.816 52.037 -0.010 0.000 0.628 144 A CB -0.401 18.581 19.000 -0.029 0.000 0.816 144 A HN 0.118 nan 8.150 nan 0.000 0.444 145 I N -0.551 120.051 120.570 0.052 0.000 2.315 145 I HA -0.176 4.001 4.170 0.011 0.000 0.248 145 I C 2.253 178.426 176.117 0.094 0.000 1.117 145 I CA 0.799 62.152 61.300 0.087 0.000 1.404 145 I CB -0.163 37.909 38.000 0.120 0.000 1.071 145 I HN 0.138 nan 8.210 nan 0.000 0.419 146 V N 1.013 120.983 119.914 0.093 0.000 2.427 146 V HA -0.264 3.863 4.120 0.011 0.000 0.248 146 V C 2.345 178.498 176.094 0.099 0.000 1.051 146 V CA 1.752 64.123 62.300 0.119 0.000 1.048 146 V CB -0.584 31.314 31.823 0.126 0.000 0.666 146 V HN 0.393 nan 8.190 nan 0.000 0.456 147 K N -0.334 120.112 120.400 0.076 0.000 2.211 147 K HA -0.045 4.282 4.320 0.011 0.000 0.203 147 K C 1.984 178.616 176.600 0.054 0.000 1.050 147 K CA 1.232 57.556 56.287 0.063 0.000 0.945 147 K CB -0.211 32.312 32.500 0.038 0.000 0.732 147 K HN 0.415 nan 8.250 nan 0.000 0.451 148 I N 0.985 121.588 120.570 0.054 0.000 2.315 148 I HA -0.262 3.914 4.170 0.011 0.000 0.248 148 I C 2.130 178.271 176.117 0.040 0.000 1.117 148 I CA 1.178 62.505 61.300 0.045 0.000 1.404 148 I CB -0.181 37.849 38.000 0.050 0.000 1.071 148 I HN 0.120 nan 8.210 nan 0.000 0.419 149 I N 0.496 121.095 120.570 0.048 0.000 2.252 149 I HA -0.241 3.936 4.170 0.011 0.000 0.245 149 I C 2.320 178.452 176.117 0.026 0.000 1.102 149 I CA 1.361 62.676 61.300 0.025 0.000 1.385 149 I CB -0.422 37.594 38.000 0.026 0.000 1.064 149 I HN 0.216 nan 8.210 nan 0.000 0.414 150 E N 0.935 121.166 120.200 0.051 0.000 2.160 150 E HA -0.279 4.078 4.350 0.011 0.000 0.195 150 E C 2.092 178.726 176.600 0.056 0.000 0.991 150 E CA 1.036 57.473 56.400 0.061 0.000 0.810 150 E CB -0.095 29.660 29.700 0.092 0.000 0.742 150 E HN 0.366 nan 8.360 nan 0.000 0.466 151 K N 0.561 120.992 120.400 0.050 0.000 2.147 151 K HA -0.181 4.146 4.320 0.011 0.000 0.205 151 K C 1.967 178.611 176.600 0.074 0.000 1.049 151 K CA 1.078 57.396 56.287 0.052 0.000 0.936 151 K CB 0.247 32.772 32.500 0.041 0.000 0.722 151 K HN -0.013 nan 8.250 nan 0.000 0.446 152 Q N 0.140 119.977 119.800 0.062 0.000 2.331 152 Q HA 0.025 4.372 4.340 0.011 0.000 0.203 152 Q C 1.946 178.052 176.000 0.175 0.000 0.944 152 Q CA 0.709 56.569 55.803 0.095 0.000 0.892 152 Q CB 0.271 28.995 28.738 -0.024 0.000 0.983 152 Q HN 0.384 nan 8.270 nan 0.000 0.482 153 L N -0.139 121.135 121.223 0.085 0.000 2.375 153 L HA 0.186 4.532 4.340 0.011 0.000 0.215 153 L C 1.287 178.187 176.870 0.049 0.000 1.108 153 L CA -0.055 54.819 54.840 0.058 0.000 0.830 153 L CB -0.457 41.609 42.059 0.012 0.000 0.959 153 L HN -0.060 nan 8.230 nan 0.000 0.457 154 A N 0.000 122.854 122.820 0.057 0.000 2.254 154 A HA 0.000 4.327 4.320 0.011 0.000 0.244 154 A CA 0.000 52.059 52.037 0.036 0.000 0.836 154 A CB 0.000 19.025 19.000 0.041 0.000 0.831 154 A HN 0.000 nan 8.150 nan 0.000 0.486