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 1izq_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTVVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.608 176.600 0.013 0.000 0.988 1 K CA 0.000 56.293 56.287 0.010 0.000 0.838 1 K CB 0.000 32.506 32.500 0.010 0.000 1.064 2 E N 2.622 122.830 120.200 0.014 0.000 2.414 2 E HA 0.019 4.372 4.350 0.005 0.000 0.263 2 E C -0.152 176.464 176.600 0.026 0.000 1.000 2 E CA 0.061 56.472 56.400 0.019 0.000 0.914 2 E CB 0.681 30.391 29.700 0.017 0.000 0.948 2 E HN 0.554 nan 8.360 nan 0.000 0.444 3 T N 1.402 115.974 114.554 0.029 0.000 2.860 3 T HA 0.258 4.611 4.350 0.005 0.000 0.299 3 T C 1.192 175.922 174.700 0.049 0.000 1.045 3 T CA -0.167 61.953 62.100 0.033 0.000 1.071 3 T CB 1.498 70.384 68.868 0.030 0.000 0.985 3 T HN 0.524 nan 8.240 nan 0.000 0.537 4 A N 1.725 124.576 122.820 0.051 0.000 1.902 4 A HA 0.177 4.500 4.320 0.005 0.000 0.217 4 A C 2.679 180.327 177.584 0.107 0.000 1.181 4 A CA 1.783 53.866 52.037 0.076 0.000 0.623 4 A CB -1.531 17.503 19.000 0.057 0.000 0.818 4 A HN 1.272 nan 8.150 nan 0.000 0.443 5 A N -0.200 122.661 122.820 0.069 0.000 1.902 5 A HA 0.166 4.489 4.320 0.005 0.000 0.217 5 A C 2.481 180.145 177.584 0.134 0.000 1.181 5 A CA 2.058 54.139 52.037 0.073 0.000 0.623 5 A CB -0.939 18.072 19.000 0.018 0.000 0.818 5 A HN 1.049 nan 8.150 nan 0.000 0.443 6 A N -0.362 122.515 122.820 0.094 0.000 1.930 6 A HA -0.118 4.205 4.320 0.005 0.000 0.217 6 A C 2.113 179.750 177.584 0.088 0.000 1.175 6 A CA 1.867 53.953 52.037 0.082 0.000 0.627 6 A CB -0.398 18.631 19.000 0.048 0.000 0.815 6 A HN 0.554 nan 8.150 nan 0.000 0.443 7 K N -1.413 119.045 120.400 0.096 0.000 2.097 7 K HA -0.144 4.179 4.320 0.005 0.000 0.205 7 K C 1.762 178.415 176.600 0.088 0.000 1.050 7 K CA 1.541 57.870 56.287 0.070 0.000 0.938 7 K CB -0.322 32.226 32.500 0.080 0.000 0.718 7 K HN 0.403 nan 8.250 nan 0.000 0.442 8 F N 2.282 122.271 119.950 0.065 0.000 2.134 8 F HA -0.147 4.383 4.527 0.005 0.000 0.299 8 F C 1.681 177.535 175.800 0.091 0.000 1.097 8 F CA 1.715 59.807 58.000 0.153 0.000 1.264 8 F CB 0.006 39.103 39.000 0.162 0.000 1.001 8 F HN 0.126 nan 8.300 nan 0.000 0.479 9 E N 0.024 120.371 120.200 0.246 0.000 2.051 9 E HA -0.254 4.099 4.350 0.005 0.000 0.192 9 E C 2.321 178.890 176.600 -0.051 0.000 0.991 9 E CA 1.291 57.765 56.400 0.123 0.000 0.799 9 E CB -0.376 29.408 29.700 0.141 0.000 0.748 9 E HN 0.396 nan 8.360 nan 0.000 0.449 10 R N 1.062 121.525 120.500 -0.062 0.000 2.081 10 R HA -0.187 4.156 4.340 0.005 0.000 0.235 10 R C 2.186 178.353 176.300 -0.222 0.000 1.131 10 R CA 1.675 57.710 56.100 -0.109 0.000 0.960 10 R CB 0.045 30.298 30.300 -0.079 0.000 0.856 10 R HN 0.214 nan 8.270 nan 0.000 0.436 11 Q N -1.339 118.244 119.800 -0.362 0.000 2.137 11 Q HA -0.078 4.265 4.340 0.005 0.000 0.198 11 Q C 1.045 176.552 176.000 -0.821 0.000 0.960 11 Q CA 0.908 56.333 55.803 -0.630 0.000 0.847 11 Q CB 0.334 28.546 28.738 -0.877 0.000 0.915 11 Q HN 0.585 nan 8.270 nan 0.000 0.448 12 H N -1.679 117.096 119.070 -0.492 0.000 2.672 12 H HA 0.276 4.835 4.556 0.006 0.000 0.277 12 H C -0.070 175.011 175.328 -0.412 0.000 1.074 12 H CA 0.103 55.790 56.048 -0.602 0.000 1.173 12 H CB 0.753 29.891 29.762 -1.039 0.000 1.558 12 H HN 0.105 nan 8.280 nan 0.000 0.539 13 M N 1.238 120.730 119.600 -0.179 0.000 2.243 13 M HA 0.234 4.717 4.480 0.005 0.000 0.324 13 M C -0.660 175.635 176.300 -0.007 0.000 1.031 13 M CA -0.380 54.889 55.300 -0.051 0.000 0.949 13 M CB 2.207 34.824 32.600 0.029 0.000 1.615 13 M HN -0.058 nan 8.290 nan 0.000 0.430 14 D N 1.270 121.701 120.400 0.052 0.000 2.472 14 D HA 0.321 4.964 4.640 0.005 0.000 0.248 14 D C 0.084 176.510 176.300 0.211 0.000 1.271 14 D CA 0.047 54.141 54.000 0.157 0.000 0.888 14 D CB 0.910 41.891 40.800 0.303 0.000 1.337 14 D HN 0.441 nan 8.370 nan 0.000 0.526 15 S N -0.114 115.659 115.700 0.121 0.000 2.414 15 S HA -0.116 4.357 4.470 0.005 0.000 0.227 15 S C 1.824 176.469 174.600 0.075 0.000 1.022 15 S CA 0.846 59.107 58.200 0.101 0.000 0.958 15 S CB -0.020 63.221 63.200 0.069 0.000 0.797 15 S HN 0.561 nan 8.310 nan 0.000 0.493 16 S N 1.289 117.027 115.700 0.064 0.000 2.693 16 S HA 0.016 4.489 4.470 0.005 0.000 0.243 16 S C 0.296 174.903 174.600 0.012 0.000 0.973 16 S CA 0.150 58.372 58.200 0.036 0.000 0.969 16 S CB -0.642 62.579 63.200 0.035 0.000 0.771 16 S HN 0.360 nan 8.310 nan 0.000 0.542 17 T N 0.591 115.141 114.554 -0.007 0.000 2.932 17 T HA 0.379 4.733 4.350 0.005 0.000 0.318 17 T C 0.650 175.272 174.700 -0.130 0.000 1.265 17 T CA -0.339 61.704 62.100 -0.095 0.000 1.036 17 T CB 1.833 70.593 68.868 -0.179 0.000 1.209 17 T HN 0.180 nan 8.240 nan 0.000 0.484 18 S N 0.147 115.769 115.700 -0.130 0.000 2.527 18 S HA 0.553 5.026 4.470 0.005 0.000 0.222 18 S C 0.748 175.250 174.600 -0.165 0.000 0.985 18 S CA 0.214 58.359 58.200 -0.091 0.000 0.921 18 S CB -0.009 63.156 63.200 -0.059 0.000 0.772 18 S HN 1.279 nan 8.310 nan 0.000 0.529 19 A N 0.131 122.713 122.820 -0.397 0.000 2.549 19 A HA 0.723 5.046 4.320 0.005 0.000 0.291 19 A C -0.526 176.602 177.584 -0.760 0.000 1.034 19 A CA -0.585 51.149 52.037 -0.506 0.000 0.655 19 A CB -0.154 18.721 19.000 -0.209 0.000 1.299 19 A HN 1.103 nan 8.150 nan 0.000 0.427 20 A N 0.738 123.109 122.820 -0.749 0.000 2.584 20 A HA 0.470 4.793 4.320 0.005 0.000 0.239 20 A C 0.501 177.798 177.584 -0.478 0.000 1.043 20 A CA 1.034 52.527 52.037 -0.908 0.000 0.756 20 A CB -0.507 18.193 19.000 -0.499 0.000 0.963 20 A HN 1.524 nan 8.150 nan 0.000 0.511 21 S N 2.360 117.856 115.700 -0.340 0.000 2.466 21 S HA 0.555 5.028 4.470 0.005 0.000 0.313 21 S C 0.003 174.643 174.600 0.066 0.000 1.078 21 S CA 0.510 58.674 58.200 -0.060 0.000 1.115 21 S CB 0.065 63.272 63.200 0.011 0.000 1.006 21 S HN 1.947 nan 8.310 nan 0.000 0.487 22 S N 2.256 117.971 115.700 0.026 0.000 3.646 22 S HA -0.162 4.311 4.470 0.005 0.000 0.756 22 S C 1.195 175.843 174.600 0.080 0.000 1.075 22 S CA 0.217 58.447 58.200 0.050 0.000 1.133 22 S CB -1.245 61.989 63.200 0.057 0.000 0.627 22 S HN 1.262 nan 8.310 nan 0.000 0.435 23 S N 1.691 117.428 115.700 0.061 0.000 2.507 23 S HA 0.008 4.481 4.470 0.005 0.000 0.235 23 S C 1.072 175.725 174.600 0.089 0.000 0.988 23 S CA 1.016 59.258 58.200 0.070 0.000 0.944 23 S CB -0.418 62.811 63.200 0.047 0.000 0.762 23 S HN 0.655 nan 8.310 nan 0.000 0.526 24 N N 0.235 118.986 118.700 0.085 0.000 2.280 24 N HA 0.113 4.856 4.740 0.005 0.000 0.192 24 N C 0.871 176.422 175.510 0.069 0.000 1.109 24 N CA 0.143 53.234 53.050 0.069 0.000 0.855 24 N CB -0.241 38.270 38.487 0.040 0.000 0.974 24 N HN 0.594 nan 8.380 nan 0.000 0.482 25 Y N 1.448 121.748 120.300 -0.001 0.000 2.114 25 Y HA -0.317 4.236 4.550 0.006 0.000 0.282 25 Y C 2.327 178.212 175.900 -0.027 0.000 1.165 25 Y CA 1.650 59.740 58.100 -0.017 0.000 1.148 25 Y CB -0.413 38.033 38.460 -0.022 0.000 0.972 25 Y HN 0.028 nan 8.280 nan 0.000 0.504 26 c N 0.970 119.559 118.600 -0.018 0.000 2.429 26 c HA -0.181 4.392 4.570 0.005 0.000 0.277 26 c C 2.516 176.464 174.090 -0.236 0.000 1.262 26 c CA 1.284 57.513 56.329 -0.167 0.000 1.733 26 c CB -1.385 41.140 42.510 0.025 0.000 2.010 26 c HN 0.651 nan 8.230 nan 0.000 0.483 27 N N 0.623 119.297 118.700 -0.043 0.000 2.104 27 N HA -0.163 4.581 4.740 0.005 0.000 0.190 27 N C 1.887 177.341 175.510 -0.094 0.000 1.024 27 N CA 1.155 54.221 53.050 0.026 0.000 0.853 27 N CB -0.676 37.853 38.487 0.071 0.000 1.008 27 N HN 0.612 nan 8.380 nan 0.000 0.424 28 Q N 0.535 120.240 119.800 -0.158 0.000 2.046 28 Q HA -0.091 4.252 4.340 0.005 0.000 0.200 28 Q C 1.887 177.728 176.000 -0.267 0.000 0.975 28 Q CA 0.977 56.670 55.803 -0.184 0.000 0.836 28 Q CB -0.273 28.359 28.738 -0.176 0.000 0.896 28 Q HN 0.284 nan 8.270 nan 0.000 0.428 29 M N -0.082 119.244 119.600 -0.457 0.000 2.086 29 M HA -0.140 4.343 4.480 0.005 0.000 0.261 29 M C 1.845 177.943 176.300 -0.337 0.000 1.067 29 M CA 1.330 56.350 55.300 -0.467 0.000 1.116 29 M CB -0.441 31.696 32.600 -0.772 0.000 1.348 29 M HN 0.215 nan 8.290 nan 0.000 0.407 30 M N 0.164 119.533 119.600 -0.384 0.000 2.159 30 M HA -0.194 4.290 4.480 0.005 0.000 0.263 30 M C 2.091 178.274 176.300 -0.195 0.000 1.063 30 M CA 1.582 56.660 55.300 -0.370 0.000 1.110 30 M CB -1.398 30.787 32.600 -0.692 0.000 1.374 30 M HN 0.340 nan 8.290 nan 0.000 0.411 31 K N 0.442 120.759 120.400 -0.139 0.000 2.031 31 K HA -0.110 4.213 4.320 0.005 0.000 0.205 31 K C 2.142 178.698 176.600 -0.075 0.000 1.049 31 K CA 1.774 58.022 56.287 -0.065 0.000 0.939 31 K CB 0.041 32.517 32.500 -0.040 0.000 0.717 31 K HN 0.341 nan 8.250 nan 0.000 0.438 32 S N 0.437 116.075 115.700 -0.103 0.000 2.399 32 S HA -0.050 4.423 4.470 0.005 0.000 0.231 32 S C 1.642 176.190 174.600 -0.087 0.000 1.022 32 S CA 0.508 58.656 58.200 -0.088 0.000 0.983 32 S CB -0.178 62.962 63.200 -0.100 0.000 0.803 32 S HN 0.226 nan 8.310 nan 0.000 0.480 33 R N 1.875 122.306 120.500 -0.116 0.000 2.335 33 R HA 0.252 4.595 4.340 0.005 0.000 0.223 33 R C -0.073 176.169 176.300 -0.095 0.000 0.940 33 R CA -0.025 56.006 56.100 -0.114 0.000 1.086 33 R CB -1.321 28.885 30.300 -0.157 0.000 1.073 33 R HN 0.488 nan 8.270 nan 0.000 0.504 34 N N 0.661 119.318 118.700 -0.072 0.000 2.735 34 N HA -0.192 4.551 4.740 0.005 0.000 0.248 34 N C 0.043 175.527 175.510 -0.043 0.000 1.083 34 N CA 0.569 53.593 53.050 -0.043 0.000 0.703 34 N CB -1.369 37.099 38.487 -0.032 0.000 1.005 34 N HN 0.307 nan 8.380 nan 0.000 0.550 35 L N -0.187 120.999 121.223 -0.061 0.000 2.685 35 L HA 0.125 4.468 4.340 0.005 0.000 0.233 35 L C 1.423 178.303 176.870 0.017 0.000 1.173 35 L CA 0.837 55.645 54.840 -0.053 0.000 0.961 35 L CB 0.078 42.065 42.059 -0.120 0.000 1.217 35 L HN 0.290 nan 8.230 nan 0.000 0.478 36 T N -5.403 109.183 114.554 0.053 0.000 3.332 36 T HA 0.085 4.438 4.350 0.005 0.000 0.304 36 T C 1.306 176.121 174.700 0.191 0.000 0.971 36 T CA -0.510 61.678 62.100 0.147 0.000 0.954 36 T CB 0.217 69.198 68.868 0.188 0.000 1.175 36 T HN 0.236 nan 8.240 nan 0.000 0.519 37 K N 1.940 122.402 120.400 0.104 0.000 1.969 37 K HA -0.096 4.227 4.320 0.005 0.000 0.216 37 K C 0.923 177.621 176.600 0.163 0.000 1.048 37 K CA 1.830 58.185 56.287 0.114 0.000 0.948 37 K CB -0.371 32.155 32.500 0.044 0.000 0.726 37 K HN 0.198 nan 8.250 nan 0.000 0.442 38 D N 0.827 121.220 120.400 -0.011 0.000 2.398 38 D HA 0.093 4.736 4.640 0.005 0.000 0.210 38 D C 0.124 176.004 176.300 -0.700 0.000 1.094 38 D CA 0.109 53.999 54.000 -0.183 0.000 0.839 38 D CB 0.551 41.284 40.800 -0.111 0.000 0.963 38 D HN 0.366 nan 8.370 nan 0.000 0.506 39 R N -1.303 118.864 120.500 -0.555 0.000 2.753 39 R HA 0.352 4.695 4.340 0.005 0.000 0.272 39 R C -1.495 174.728 176.300 -0.128 0.000 1.034 39 R CA -0.748 55.009 56.100 -0.572 0.000 0.869 39 R CB 0.024 30.120 30.300 -0.341 0.000 1.264 39 R HN -0.189 nan 8.270 nan 0.000 0.481 40 c N 1.764 120.361 118.600 -0.004 0.000 2.482 40 c HA 0.288 4.861 4.570 0.005 0.000 0.378 40 c C 0.557 174.715 174.090 0.114 0.000 1.284 40 c CA -0.381 56.027 56.329 0.132 0.000 1.826 40 c CB -0.038 42.531 42.510 0.098 0.000 2.473 40 c HN 0.710 nan 8.230 nan 0.000 0.562 41 K N 4.388 124.887 120.400 0.165 0.000 2.412 41 K HA 0.080 4.404 4.320 0.005 0.000 0.284 41 K C -1.584 175.139 176.600 0.206 0.000 1.046 41 K CA -0.814 55.545 56.287 0.120 0.000 0.999 41 K CB 0.712 33.246 32.500 0.058 0.000 0.941 41 K HN 0.361 nan 8.250 nan 0.000 0.474 42 P HA -0.167 nan 4.420 nan 0.000 0.214 42 P C -0.519 176.883 177.300 0.170 0.000 1.163 42 P CA 0.806 63.975 63.100 0.116 0.000 0.883 42 P CB 0.290 32.029 31.700 0.064 0.000 0.788 43 V N -1.264 118.730 119.914 0.133 0.000 2.841 43 V HA 0.539 4.662 4.120 0.005 0.000 0.310 43 V C -0.741 175.390 176.094 0.062 0.000 1.090 43 V CA -0.584 61.782 62.300 0.110 0.000 0.930 43 V CB 1.988 33.863 31.823 0.087 0.000 1.014 43 V HN -0.040 nan 8.190 nan 0.000 0.425 44 N N 0.908 119.613 118.700 0.009 0.000 2.554 44 N HA 0.473 5.216 4.740 0.005 0.000 0.271 44 N C -1.165 174.268 175.510 -0.129 0.000 1.081 44 N CA -0.250 52.765 53.050 -0.059 0.000 0.994 44 N CB 2.140 40.543 38.487 -0.141 0.000 1.641 44 N HN 0.654 nan 8.380 nan 0.000 0.511 45 T N 1.743 116.155 114.554 -0.236 0.000 2.829 45 T HA 0.554 4.907 4.350 0.005 0.000 0.282 45 T C -0.553 173.880 174.700 -0.445 0.000 0.990 45 T CA -0.430 61.403 62.100 -0.444 0.000 1.028 45 T CB 1.172 69.484 68.868 -0.926 0.000 0.951 45 T HN 0.206 nan 8.240 nan 0.000 0.460 46 V N 3.401 123.097 119.914 -0.362 0.000 2.495 46 V HA 0.463 4.586 4.120 0.005 0.000 0.298 46 V C -0.169 175.612 176.094 -0.521 0.000 1.031 46 V CA -0.859 61.236 62.300 -0.342 0.000 0.871 46 V CB 1.928 33.665 31.823 -0.143 0.000 0.988 46 V HN 0.699 nan 8.190 nan 0.000 0.432 47 V N 4.175 123.848 119.914 -0.403 0.000 2.427 47 V HA 0.376 4.499 4.120 0.005 0.000 0.286 47 V C -0.090 175.801 176.094 -0.337 0.000 1.034 47 V CA -0.630 61.472 62.300 -0.331 0.000 0.893 47 V CB 1.163 32.962 31.823 -0.040 0.000 0.982 47 V HN 0.852 nan 8.190 nan 0.000 0.452 48 H N 4.085 123.149 119.070 -0.010 0.000 2.508 48 H HA 0.548 5.107 4.556 0.005 0.000 0.224 48 H C -0.228 175.101 175.328 0.001 0.000 1.723 48 H CA -0.265 55.773 56.048 -0.017 0.000 1.251 48 H CB 0.230 29.955 29.762 -0.061 0.000 1.627 48 H HN 0.635 nan 8.280 nan 0.000 0.543 49 E N 0.515 120.770 120.200 0.091 0.000 2.446 49 E HA 0.213 4.566 4.350 0.005 0.000 0.276 49 E C -0.093 176.548 176.600 0.068 0.000 0.969 49 E CA -0.771 55.671 56.400 0.071 0.000 0.800 49 E CB 1.778 31.513 29.700 0.058 0.000 1.341 49 E HN 0.359 nan 8.360 nan 0.000 0.460 50 S N 0.094 115.827 115.700 0.056 0.000 2.579 50 S HA 0.029 4.502 4.470 0.005 0.000 0.275 50 S C 1.211 175.847 174.600 0.060 0.000 1.345 50 S CA -0.480 57.751 58.200 0.052 0.000 1.031 50 S CB 0.560 63.784 63.200 0.040 0.000 0.892 50 S HN 0.540 nan 8.310 nan 0.000 0.529 51 L N 2.495 123.755 121.223 0.061 0.000 2.079 51 L HA 0.021 4.364 4.340 0.005 0.000 0.210 51 L C 2.570 179.471 176.870 0.050 0.000 1.081 51 L CA 2.377 57.260 54.840 0.073 0.000 0.752 51 L CB -1.620 40.479 42.059 0.067 0.000 0.896 51 L HN 0.956 nan 8.230 nan 0.000 0.433 52 A N -0.801 122.040 122.820 0.035 0.000 1.908 52 A HA -0.245 4.078 4.320 0.005 0.000 0.218 52 A C 2.030 179.623 177.584 0.016 0.000 1.181 52 A CA 1.985 54.035 52.037 0.020 0.000 0.627 52 A CB -0.900 18.111 19.000 0.019 0.000 0.818 52 A HN 0.520 nan 8.150 nan 0.000 0.445 53 D N -0.539 119.878 120.400 0.027 0.000 2.144 53 D HA -0.085 4.558 4.640 0.005 0.000 0.199 53 D C 2.021 178.334 176.300 0.021 0.000 0.984 53 D CA 1.317 55.333 54.000 0.026 0.000 0.834 53 D CB -0.247 40.574 40.800 0.036 0.000 0.955 53 D HN 0.224 nan 8.370 nan 0.000 0.465 54 V N 0.620 120.559 119.914 0.042 0.000 2.379 54 V HA -0.199 3.924 4.120 0.005 0.000 0.245 54 V C 2.325 178.407 176.094 -0.021 0.000 1.044 54 V CA 1.387 63.720 62.300 0.054 0.000 1.036 54 V CB -0.454 31.462 31.823 0.155 0.000 0.664 54 V HN 0.195 nan 8.190 nan 0.000 0.453 55 Q N 0.111 119.891 119.800 -0.032 0.000 2.226 55 Q HA -0.110 4.233 4.340 0.005 0.000 0.204 55 Q C 2.318 178.252 176.000 -0.109 0.000 0.975 55 Q CA 1.511 57.257 55.803 -0.095 0.000 0.866 55 Q CB -0.383 28.318 28.738 -0.062 0.000 0.915 55 Q HN 0.663 nan 8.270 nan 0.000 0.440 56 A N 0.424 123.202 122.820 -0.071 0.000 2.067 56 A HA -0.086 4.237 4.320 0.005 0.000 0.219 56 A C 2.211 179.719 177.584 -0.128 0.000 1.158 56 A CA 0.783 52.775 52.037 -0.076 0.000 0.661 56 A CB -0.366 18.614 19.000 -0.033 0.000 0.801 56 A HN 0.205 nan 8.150 nan 0.000 0.452 57 V N -0.947 118.885 119.914 -0.137 0.000 2.594 57 V HA -0.296 3.828 4.120 0.005 0.000 0.253 57 V C 2.275 178.222 176.094 -0.245 0.000 1.069 57 V CA 1.754 63.952 62.300 -0.169 0.000 1.082 57 V CB -1.137 30.621 31.823 -0.109 0.000 0.680 57 V HN 0.710 nan 8.190 nan 0.000 0.469 58 c N -0.210 118.187 118.600 -0.338 0.000 2.466 58 c HA -0.019 4.554 4.570 0.005 0.000 0.283 58 c C 2.361 176.022 174.090 -0.714 0.000 1.472 58 c CA 0.993 56.933 56.329 -0.649 0.000 1.765 58 c CB -1.350 40.875 42.510 -0.475 0.000 1.724 58 c HN 0.554 nan 8.230 nan 0.000 0.560 59 S N -0.713 114.776 115.700 -0.351 0.000 2.650 59 S HA 0.121 4.595 4.470 0.005 0.000 0.240 59 S C 0.809 175.358 174.600 -0.085 0.000 1.007 59 S CA -0.174 57.918 58.200 -0.181 0.000 0.984 59 S CB 0.263 63.412 63.200 -0.085 0.000 0.910 59 S HN 0.682 nan 8.310 nan 0.000 0.509 60 Q N 1.016 120.718 119.800 -0.162 0.000 3.028 60 Q HA 0.359 4.702 4.340 0.005 0.000 0.204 60 Q C -0.094 175.888 176.000 -0.030 0.000 1.155 60 Q CA -0.713 54.849 55.803 -0.401 0.000 0.447 60 Q CB 0.064 28.213 28.738 -0.981 0.000 5.412 60 Q HN -0.104 nan 8.270 nan 0.000 0.322 61 K N 2.222 122.537 120.400 -0.142 0.000 2.382 61 K HA 0.023 4.346 4.320 0.005 0.000 0.286 61 K C -0.773 175.827 176.600 0.000 0.000 1.062 61 K CA 0.178 56.523 56.287 0.096 0.000 1.000 61 K CB -0.247 32.327 32.500 0.125 0.000 0.954 61 K HN 0.283 nan 8.250 nan 0.000 0.470 62 N N 3.553 122.204 118.700 -0.082 0.000 2.420 62 N HA 0.179 4.922 4.740 0.005 0.000 0.262 62 N C -1.108 174.234 175.510 -0.279 0.000 1.144 62 N CA -0.358 52.424 53.050 -0.447 0.000 0.952 62 N CB 0.427 38.709 38.487 -0.341 0.000 1.081 62 N HN 0.295 nan 8.380 nan 0.000 0.480 63 V N 0.741 120.466 119.914 -0.316 0.000 3.040 63 V HA 0.915 5.038 4.120 0.005 0.000 0.312 63 V C 0.178 176.168 176.094 -0.173 0.000 1.115 63 V CA -1.412 60.778 62.300 -0.182 0.000 0.998 63 V CB 1.034 32.780 31.823 -0.129 0.000 1.042 63 V HN 0.690 nan 8.190 nan 0.000 0.433 64 A N 1.206 123.959 122.820 -0.111 0.000 2.445 64 A HA 0.542 4.865 4.320 0.005 0.000 0.242 64 A C 0.451 177.992 177.584 -0.072 0.000 1.075 64 A CA 0.011 51.998 52.037 -0.084 0.000 0.777 64 A CB -0.152 18.814 19.000 -0.057 0.000 1.013 64 A HN 1.191 nan 8.150 nan 0.000 0.493 65 c N 1.337 119.906 118.600 -0.052 0.000 2.403 65 c HA 0.333 4.906 4.570 0.005 0.000 0.361 65 c C 1.976 176.059 174.090 -0.011 0.000 1.274 65 c CA -0.793 55.521 56.329 -0.026 0.000 2.433 65 c CB 0.814 43.322 42.510 -0.004 0.000 2.323 65 c HN 0.961 nan 8.230 nan 0.000 0.614 66 K N 1.944 122.350 120.400 0.010 0.000 2.103 66 K HA -0.135 4.188 4.320 0.005 0.000 0.207 66 K C 1.292 177.898 176.600 0.010 0.000 1.048 66 K CA 1.676 57.972 56.287 0.015 0.000 0.930 66 K CB -0.498 32.026 32.500 0.041 0.000 0.716 66 K HN 0.806 nan 8.250 nan 0.000 0.444 67 N N -0.531 118.173 118.700 0.007 0.000 2.383 67 N HA 0.003 4.746 4.740 0.005 0.000 0.192 67 N C 1.051 176.555 175.510 -0.010 0.000 1.141 67 N CA 0.966 54.014 53.050 -0.004 0.000 0.851 67 N CB 0.403 38.880 38.487 -0.018 0.000 0.976 67 N HN 0.240 nan 8.380 nan 0.000 0.465 68 G N -0.883 107.910 108.800 -0.012 0.000 2.234 68 G HA2 -0.306 3.657 3.960 0.005 0.000 0.235 68 G HA3 -0.306 3.657 3.960 0.005 0.000 0.235 68 G C -0.105 174.783 174.900 -0.019 0.000 0.997 68 G CA 0.094 45.184 45.100 -0.016 0.000 0.623 68 G HN 0.487 nan 8.290 nan 0.000 0.514 69 Q N 0.518 120.307 119.800 -0.018 0.000 2.474 69 Q HA 0.427 4.770 4.340 0.005 0.000 0.256 69 Q C 1.258 177.242 176.000 -0.028 0.000 1.048 69 Q CA 0.995 56.788 55.803 -0.016 0.000 0.922 69 Q CB 0.430 29.161 28.738 -0.012 0.000 1.288 69 Q HN 0.523 nan 8.270 nan 0.000 0.484 70 T N -2.221 112.318 114.554 -0.025 0.000 3.248 70 T HA 0.089 4.442 4.350 0.005 0.000 0.271 70 T C 0.264 174.926 174.700 -0.063 0.000 1.005 70 T CA -0.553 61.514 62.100 -0.056 0.000 0.902 70 T CB -0.222 68.618 68.868 -0.047 0.000 1.102 70 T HN 0.615 nan 8.240 nan 0.000 0.548 71 N N 0.287 118.979 118.700 -0.013 0.000 2.380 71 N HA 0.161 4.904 4.740 0.005 0.000 0.255 71 N C -0.493 175.047 175.510 0.050 0.000 1.158 71 N CA -0.439 52.665 53.050 0.091 0.000 0.878 71 N CB -0.575 38.014 38.487 0.169 0.000 1.138 71 N HN 0.279 nan 8.380 nan 0.000 0.509 72 c N 0.720 119.223 118.600 -0.161 0.000 2.366 72 c HA 0.592 5.165 4.570 0.005 0.000 0.345 72 c C -0.729 173.103 174.090 -0.430 0.000 1.209 72 c CA -0.327 55.920 56.329 -0.138 0.000 2.050 72 c CB -0.293 42.152 42.510 -0.108 0.000 2.359 72 c HN 0.405 nan 8.230 nan 0.000 0.527 73 Y N 0.784 121.025 120.300 -0.097 0.000 2.492 73 Y HA 0.499 5.052 4.550 0.005 0.000 0.346 73 Y C -0.060 175.760 175.900 -0.134 0.000 0.997 73 Y CA -0.520 57.517 58.100 -0.104 0.000 1.025 73 Y CB 1.223 39.618 38.460 -0.108 0.000 1.263 73 Y HN 0.613 nan 8.280 nan 0.000 0.454 74 Q N 2.072 121.866 119.800 -0.011 0.000 2.307 74 Q HA 0.510 4.853 4.340 0.005 0.000 0.262 74 Q C -0.635 175.340 176.000 -0.041 0.000 0.961 74 Q CA -0.875 54.908 55.803 -0.034 0.000 0.882 74 Q CB 1.262 29.972 28.738 -0.047 0.000 1.264 74 Q HN 0.801 nan 8.270 nan 0.000 0.446 75 S N 3.322 119.024 115.700 0.003 0.000 2.549 75 S HA 0.008 4.481 4.470 0.005 0.000 0.286 75 S C 0.413 175.118 174.600 0.176 0.000 1.314 75 S CA -0.284 57.921 58.200 0.009 0.000 1.062 75 S CB 0.315 63.551 63.200 0.059 0.000 0.865 75 S HN 0.665 nan 8.310 nan 0.000 0.498 76 Y N 2.301 122.688 120.300 0.145 0.000 2.242 76 Y HA 0.015 4.568 4.550 0.005 0.000 0.291 76 Y C 1.902 177.941 175.900 0.232 0.000 1.137 76 Y CA 0.690 58.878 58.100 0.148 0.000 1.181 76 Y CB -0.989 37.523 38.460 0.087 0.000 0.989 76 Y HN 0.889 nan 8.280 nan 0.000 0.527 77 S N -0.813 115.072 115.700 0.309 0.000 2.718 77 S HA 0.505 4.978 4.470 0.005 0.000 0.300 77 S C 0.124 174.663 174.600 -0.102 0.000 1.117 77 S CA -0.528 57.751 58.200 0.130 0.000 1.002 77 S CB 1.719 64.971 63.200 0.087 0.000 1.092 77 S HN 0.233 nan 8.310 nan 0.000 0.542 78 T N -0.384 113.997 114.554 -0.288 0.000 2.904 78 T HA 0.618 4.971 4.350 0.005 0.000 0.290 78 T C -0.117 174.502 174.700 -0.134 0.000 1.018 78 T CA -0.658 61.210 62.100 -0.386 0.000 1.075 78 T CB 0.036 68.705 68.868 -0.331 0.000 0.986 78 T HN 0.685 nan 8.240 nan 0.000 0.523 79 M N 1.612 121.162 119.600 -0.084 0.000 2.572 79 M HA 0.397 4.880 4.480 0.005 0.000 0.299 79 M C 0.039 176.338 176.300 -0.001 0.000 1.205 79 M CA -0.947 54.344 55.300 -0.015 0.000 0.876 79 M CB 2.626 35.237 32.600 0.019 0.000 1.728 79 M HN 0.737 nan 8.290 nan 0.000 0.458 80 S N 3.086 118.801 115.700 0.025 0.000 2.481 80 S HA 0.610 5.083 4.470 0.005 0.000 0.276 80 S C -0.629 173.991 174.600 0.033 0.000 1.247 80 S CA -0.589 57.645 58.200 0.058 0.000 1.053 80 S CB -0.233 63.029 63.200 0.102 0.000 0.925 80 S HN 0.564 nan 8.310 nan 0.000 0.491 81 I N 1.597 122.173 120.570 0.009 0.000 3.074 81 I HA 0.723 4.896 4.170 0.005 0.000 0.310 81 I C -0.961 175.121 176.117 -0.057 0.000 1.153 81 I CA -0.819 60.398 61.300 -0.139 0.000 0.993 81 I CB 2.432 40.381 38.000 -0.086 0.000 1.237 81 I HN 0.358 nan 8.210 nan 0.000 0.443 82 T N 1.612 116.090 114.554 -0.128 0.000 2.879 82 T HA 0.309 4.662 4.350 0.005 0.000 0.290 82 T C -1.264 173.417 174.700 -0.032 0.000 0.993 82 T CA -0.203 61.898 62.100 0.001 0.000 0.975 82 T CB 1.343 70.280 68.868 0.115 0.000 0.981 82 T HN 0.669 nan 8.240 nan 0.000 0.439 83 D N 1.507 121.906 120.400 -0.002 0.000 2.232 83 D HA 0.425 5.068 4.640 0.005 0.000 0.242 83 D C -0.728 175.596 176.300 0.040 0.000 1.093 83 D CA -0.402 53.593 54.000 -0.008 0.000 0.845 83 D CB 0.658 41.467 40.800 0.014 0.000 1.124 83 D HN 0.482 nan 8.370 nan 0.000 0.467 84 c N 5.033 123.648 118.600 0.025 0.000 2.298 84 c HA 0.615 5.188 4.570 0.005 0.000 0.323 84 c C 0.049 174.243 174.090 0.173 0.000 1.284 84 c CA -0.764 55.603 56.329 0.064 0.000 1.577 84 c CB -0.153 42.287 42.510 -0.118 0.000 2.249 84 c HN 0.483 nan 8.230 nan 0.000 0.497 85 R N 1.958 122.626 120.500 0.279 0.000 2.621 85 R HA 0.356 4.699 4.340 0.005 0.000 0.284 85 R C -0.645 175.763 176.300 0.181 0.000 0.998 85 R CA -0.625 55.624 56.100 0.248 0.000 0.895 85 R CB 1.961 32.332 30.300 0.119 0.000 1.195 85 R HN 0.731 nan 8.270 nan 0.000 0.450 86 E N 1.137 121.335 120.200 -0.003 0.000 2.442 86 E HA -0.041 4.312 4.350 0.005 0.000 0.262 86 E C 0.033 176.552 176.600 -0.134 0.000 1.004 86 E CA 0.672 56.895 56.400 -0.295 0.000 0.928 86 E CB 0.982 30.523 29.700 -0.265 0.000 0.937 86 E HN 0.322 nan 8.360 nan 0.000 0.446 87 T N 0.686 115.147 114.554 -0.155 0.000 2.884 87 T HA 0.331 4.684 4.350 0.005 0.000 0.277 87 T C 1.293 175.951 174.700 -0.070 0.000 0.976 87 T CA 0.004 62.060 62.100 -0.074 0.000 0.956 87 T CB 1.218 70.053 68.868 -0.055 0.000 1.113 87 T HN 0.501 nan 8.240 nan 0.000 0.554 88 G N 0.522 109.297 108.800 -0.041 0.000 2.408 88 G HA2 -0.133 3.830 3.960 0.005 0.000 0.217 88 G HA3 -0.133 3.830 3.960 0.005 0.000 0.217 88 G C 1.503 176.381 174.900 -0.037 0.000 1.150 88 G CA 1.020 46.100 45.100 -0.033 0.000 0.776 88 G HN 0.857 nan 8.290 nan 0.000 0.542 89 S N -0.370 115.306 115.700 -0.040 0.000 2.701 89 S HA 0.291 4.765 4.470 0.005 0.000 0.220 89 S C 0.912 175.480 174.600 -0.053 0.000 0.954 89 S CA 0.263 58.441 58.200 -0.038 0.000 0.936 89 S CB 0.027 63.209 63.200 -0.029 0.000 0.777 89 S HN 0.164 nan 8.310 nan 0.000 0.518 90 S N 1.567 117.220 115.700 -0.078 0.000 2.499 90 S HA 0.572 5.045 4.470 0.005 0.000 0.275 90 S C -0.573 173.990 174.600 -0.062 0.000 1.257 90 S CA -0.493 57.643 58.200 -0.107 0.000 1.050 90 S CB 0.504 63.581 63.200 -0.204 0.000 0.937 90 S HN 0.476 nan 8.310 nan 0.000 0.490 91 K N 4.281 124.659 120.400 -0.036 0.000 2.651 91 K HA 0.231 4.554 4.320 0.005 0.000 0.259 91 K C -1.577 175.048 176.600 0.040 0.000 1.017 91 K CA -0.583 55.709 56.287 0.009 0.000 0.897 91 K CB 0.318 32.817 32.500 -0.002 0.000 1.262 91 K HN 0.621 nan 8.250 nan 0.000 0.460 92 Y N 5.827 126.106 120.300 -0.034 0.000 2.805 92 Y HA 0.066 4.615 4.550 -0.001 0.000 0.337 92 Y C -1.310 174.582 175.900 -0.015 0.000 1.252 92 Y CA -0.518 57.571 58.100 -0.019 0.000 1.515 92 Y CB 0.808 39.261 38.460 -0.011 0.000 1.305 92 Y HN 0.577 nan 8.280 nan 0.000 0.600 93 P HA 0.019 nan 4.420 nan 0.000 0.255 93 P C -0.882 176.218 177.300 -0.334 0.000 1.301 93 P CA 0.440 62.933 63.100 -1.013 0.000 0.817 93 P CB 0.221 31.329 31.700 -0.987 0.000 1.259 94 N N 0.659 119.258 118.700 -0.168 0.000 3.234 94 N HA 0.111 4.854 4.740 0.005 0.000 0.272 94 N C -0.143 175.343 175.510 -0.040 0.000 1.254 94 N CA -0.194 52.807 53.050 -0.082 0.000 1.087 94 N CB 0.029 38.473 38.487 -0.071 0.000 1.356 94 N HN 0.123 nan 8.380 nan 0.000 0.511 95 c N 1.036 119.636 118.600 -0.000 0.000 2.676 95 c HA 0.609 5.182 4.570 0.005 0.000 0.416 95 c C 1.084 175.128 174.090 -0.076 0.000 1.299 95 c CA -0.657 55.653 56.329 -0.032 0.000 2.048 95 c CB -0.417 42.162 42.510 0.114 0.000 2.713 95 c HN 0.602 nan 8.230 nan 0.000 0.624 96 A N 2.470 125.132 122.820 -0.263 0.000 2.398 96 A HA 0.793 5.116 4.320 0.005 0.000 0.301 96 A C -1.500 175.854 177.584 -0.383 0.000 1.041 96 A CA -0.371 51.563 52.037 -0.172 0.000 0.711 96 A CB 0.739 19.677 19.000 -0.104 0.000 1.240 96 A HN 0.797 nan 8.150 nan 0.000 0.420 97 Y N 0.772 121.075 120.300 0.005 0.000 2.462 97 Y HA 0.532 5.085 4.550 0.005 0.000 0.346 97 Y C 0.275 176.187 175.900 0.020 0.000 0.976 97 Y CA -0.618 57.488 58.100 0.010 0.000 1.044 97 Y CB 2.272 40.734 38.460 0.003 0.000 1.230 97 Y HN 0.711 nan 8.280 nan 0.000 0.455 98 K N 1.466 121.972 120.400 0.176 0.000 2.201 98 K HA 0.445 4.768 4.320 0.005 0.000 0.278 98 K C -1.021 175.664 176.600 0.141 0.000 1.027 98 K CA -0.304 56.054 56.287 0.119 0.000 0.909 98 K CB 0.781 33.327 32.500 0.077 0.000 1.062 98 K HN 0.701 nan 8.250 nan 0.000 0.465 99 T N 3.315 117.941 114.554 0.121 0.000 2.743 99 T HA 0.214 4.567 4.350 0.005 0.000 0.292 99 T C -0.910 173.838 174.700 0.080 0.000 0.972 99 T CA -0.401 61.774 62.100 0.126 0.000 0.967 99 T CB 1.177 70.138 68.868 0.155 0.000 0.926 99 T HN 0.523 nan 8.240 nan 0.000 0.459 100 T N 3.924 118.519 114.554 0.068 0.000 2.864 100 T HA 0.352 4.705 4.350 0.005 0.000 0.310 100 T C -0.230 174.485 174.700 0.026 0.000 1.040 100 T CA -0.728 61.396 62.100 0.041 0.000 0.977 100 T CB 1.343 70.236 68.868 0.041 0.000 0.976 100 T HN 0.470 nan 8.240 nan 0.000 0.459 101 Q N 2.664 122.470 119.800 0.009 0.000 2.259 101 Q HA 0.735 5.078 4.340 0.005 0.000 0.249 101 Q C -0.883 175.121 176.000 0.007 0.000 0.914 101 Q CA -0.320 55.482 55.803 -0.003 0.000 0.904 101 Q CB 0.937 29.652 28.738 -0.037 0.000 1.213 101 Q HN 0.847 nan 8.270 nan 0.000 0.428 102 A N 3.662 126.489 122.820 0.013 0.000 2.599 102 A HA 0.707 5.030 4.320 0.005 0.000 0.290 102 A C -1.580 176.011 177.584 0.012 0.000 1.101 102 A CA -0.988 51.057 52.037 0.013 0.000 0.674 102 A CB 1.489 20.502 19.000 0.022 0.000 1.277 102 A HN 0.807 nan 8.150 nan 0.000 0.419 103 N N 0.853 119.555 118.700 0.003 0.000 2.573 103 N HA 0.514 5.257 4.740 0.005 0.000 0.262 103 N C -0.881 174.606 175.510 -0.038 0.000 1.029 103 N CA -0.559 52.481 53.050 -0.016 0.000 0.882 103 N CB 1.411 39.886 38.487 -0.021 0.000 1.204 103 N HN 0.657 nan 8.380 nan 0.000 0.519 104 K N -0.165 120.206 120.400 -0.048 0.000 2.507 104 K HA 0.441 4.764 4.320 0.005 0.000 0.284 104 K C -1.200 175.330 176.600 -0.115 0.000 1.038 104 K CA -0.854 55.386 56.287 -0.077 0.000 0.903 104 K CB 1.020 33.547 32.500 0.046 0.000 1.531 104 K HN 0.280 nan 8.250 nan 0.000 0.430 105 H N 0.796 119.891 119.070 0.042 0.000 2.652 105 H HA 0.315 4.874 4.556 0.005 0.000 0.349 105 H C 0.144 175.482 175.328 0.016 0.000 1.099 105 H CA -0.291 55.776 56.048 0.031 0.000 1.417 105 H CB 0.469 30.244 29.762 0.023 0.000 1.457 105 H HN 0.499 nan 8.280 nan 0.000 0.568 106 I N 0.179 120.807 120.570 0.097 0.000 2.607 106 I HA 0.549 4.722 4.170 0.005 0.000 0.305 106 I C -0.721 175.301 176.117 -0.158 0.000 0.995 106 I CA -0.872 60.408 61.300 -0.033 0.000 1.148 106 I CB 1.593 39.629 38.000 0.060 0.000 1.323 106 I HN 0.414 nan 8.210 nan 0.000 0.461 107 I N 5.814 126.145 120.570 -0.399 0.000 2.439 107 I HA 0.464 4.637 4.170 0.005 0.000 0.285 107 I C -0.526 175.313 176.117 -0.463 0.000 1.021 107 I CA -0.881 60.230 61.300 -0.315 0.000 1.091 107 I CB 1.955 39.814 38.000 -0.235 0.000 1.242 107 I HN 0.561 nan 8.210 nan 0.000 0.439 108 V N 2.689 122.446 119.914 -0.261 0.000 2.914 108 V HA 0.930 5.053 4.120 0.005 0.000 0.314 108 V C -0.056 175.988 176.094 -0.083 0.000 1.084 108 V CA -0.730 61.440 62.300 -0.217 0.000 0.963 108 V CB 1.731 33.436 31.823 -0.198 0.000 1.025 108 V HN 0.728 nan 8.190 nan 0.000 0.432 109 A N 1.960 124.759 122.820 -0.035 0.000 2.310 109 A HA 0.779 5.102 4.320 0.005 0.000 0.299 109 A C -0.078 177.435 177.584 -0.119 0.000 1.147 109 A CA -0.303 51.741 52.037 0.012 0.000 0.818 109 A CB 0.454 19.515 19.000 0.102 0.000 1.096 109 A HN 1.189 nan 8.150 nan 0.000 0.495 110 c N 1.203 119.692 118.600 -0.185 0.000 2.614 110 c HA 0.909 5.482 4.570 0.005 0.000 0.320 110 c C -0.199 173.536 174.090 -0.592 0.000 1.200 110 c CA -0.430 55.559 56.329 -0.566 0.000 1.700 110 c CB 1.116 42.990 42.510 -1.060 0.000 2.275 110 c HN 1.031 nan 8.230 nan 0.000 0.492 111 E N 0.726 120.597 120.200 -0.549 0.000 2.409 111 E HA 0.603 4.957 4.350 0.005 0.000 0.280 111 E C -0.353 176.221 176.600 -0.043 0.000 1.079 111 E CA -0.211 56.093 56.400 -0.160 0.000 0.840 111 E CB 1.170 30.849 29.700 -0.035 0.000 1.309 111 E HN 1.700 nan 8.360 nan 0.000 0.447 112 G N 1.107 109.977 108.800 0.118 0.000 2.685 112 G HA2 -0.169 3.794 3.960 0.005 0.000 0.387 112 G HA3 -0.169 3.794 3.960 0.005 0.000 0.387 112 G C -1.160 173.822 174.900 0.136 0.000 1.324 112 G CA -0.277 44.878 45.100 0.092 0.000 0.878 112 G HN 0.899 nan 8.290 nan 0.000 0.527 113 N N 0.817 119.561 118.700 0.073 0.000 2.549 113 N HA 0.524 5.267 4.740 0.005 0.000 0.281 113 N C -1.830 173.700 175.510 0.033 0.000 1.084 113 N CA -1.022 52.062 53.050 0.058 0.000 0.862 113 N CB 1.396 39.905 38.487 0.037 0.000 1.333 113 N HN 0.736 nan 8.380 nan 0.000 0.523 114 P HA -0.023 nan 4.420 nan 0.000 0.269 114 P C -1.123 176.222 177.300 0.074 0.000 1.215 114 P CA 0.019 63.144 63.100 0.042 0.000 0.780 114 P CB 0.661 32.371 31.700 0.016 0.000 0.898 115 Y N 2.581 122.836 120.300 -0.075 0.000 2.624 115 Y HA 0.307 4.861 4.550 0.006 0.000 0.354 115 Y C 0.292 176.108 175.900 -0.139 0.000 1.051 115 Y CA -0.305 57.734 58.100 -0.102 0.000 1.377 115 Y CB -0.317 38.069 38.460 -0.123 0.000 1.168 115 Y HN 0.246 nan 8.280 nan 0.000 0.525 116 V N 3.963 123.710 119.914 -0.278 0.000 3.126 116 V HA 0.753 4.876 4.120 0.005 0.000 0.314 116 V C -2.925 172.901 176.094 -0.447 0.000 1.138 116 V CA -3.433 58.679 62.300 -0.313 0.000 1.034 116 V CB 1.989 33.702 31.823 -0.183 0.000 1.075 116 V HN 0.440 nan 8.190 nan 0.000 0.442 117 P HA 0.297 nan 4.420 nan 0.000 0.271 117 P C 0.402 177.293 177.300 -0.682 0.000 1.220 117 P CA 0.274 62.885 63.100 -0.815 0.000 0.768 117 P CB 0.986 31.812 31.700 -1.456 0.000 0.848 118 V N -0.347 119.362 119.914 -0.341 0.000 3.451 118 V HA 0.402 4.525 4.120 0.005 0.000 0.288 118 V C -0.076 176.202 176.094 0.305 0.000 1.502 118 V CA 0.238 62.543 62.300 0.009 0.000 1.026 118 V CB -0.663 31.160 31.823 -0.001 0.000 0.840 118 V HN 0.536 nan 8.190 nan 0.000 0.437 119 H N -0.163 119.015 119.070 0.181 0.000 3.085 119 H HA 0.569 5.128 4.556 0.005 0.000 0.356 119 H C -2.049 173.447 175.328 0.280 0.000 1.178 119 H CA -0.940 55.278 56.048 0.284 0.000 1.214 119 H CB 1.945 31.779 29.762 0.120 0.000 1.881 119 H HN 0.137 nan 8.280 nan 0.000 0.538 120 F N 4.534 124.141 119.950 -0.572 0.000 2.371 120 F HA 0.225 4.755 4.527 0.005 0.000 0.363 120 F C 0.617 175.962 175.800 -0.760 0.000 1.122 120 F CA -0.256 57.399 58.000 -0.575 0.000 1.129 120 F CB 0.842 39.239 39.000 -1.006 0.000 1.173 120 F HN 0.777 nan 8.300 nan 0.000 0.489 121 D N 3.676 123.684 120.400 -0.653 0.000 2.149 121 D HA 0.326 4.969 4.640 0.005 0.000 0.206 121 D C 0.037 176.220 176.300 -0.196 0.000 0.967 121 D CA 1.420 55.243 54.000 -0.295 0.000 0.848 121 D CB 0.394 41.118 40.800 -0.126 0.000 0.998 121 D HN 0.619 nan 8.370 nan 0.000 0.474 122 A N -1.382 121.195 122.820 -0.406 0.000 2.456 122 A HA 0.547 4.870 4.320 0.005 0.000 0.294 122 A C -1.383 176.097 177.584 -0.173 0.000 1.057 122 A CA -0.195 51.773 52.037 -0.115 0.000 0.623 122 A CB 0.456 19.437 19.000 -0.032 0.000 1.338 122 A HN 0.235 nan 8.150 nan 0.000 0.464 123 S N -0.732 115.013 115.700 0.075 0.000 2.568 123 S HA 0.888 5.362 4.470 0.005 0.000 0.293 123 S C -0.673 173.978 174.600 0.086 0.000 1.089 123 S CA -0.363 57.900 58.200 0.106 0.000 0.945 123 S CB 1.453 64.792 63.200 0.232 0.000 1.077 123 S HN 1.690 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.980 119.914 0.110 0.000 2.409 124 V HA 0.000 4.123 4.120 0.005 0.000 0.244 124 V CA 0.000 62.370 62.300 0.117 0.000 1.235 124 V CB 0.000 31.869 31.823 0.077 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556