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 2qbc_1_M DATA FIRST_RESID 1 DATA SEQUENCE MLQPKRTKFR KMHKGRNRGL AQGTDVSFGS FGLKAVGRGR LTARQIEAAR DATA SEQUENCE RAMTRAVKRQ GKIWIRVFPD KPITEKPLAV RMGKGKGNVE YWVALIQPGK DATA SEQUENCE VLYEMDGVPE ELAREAFKLA AAKLPIKTTF VTKTVM 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.276 176.300 -0.040 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 L N 5.283 126.457 121.223 -0.083 0.000 2.680 2 L HA 0.545 4.885 4.340 -0.000 0.000 0.260 2 L C -1.647 175.033 176.870 -0.316 0.000 0.975 2 L CA 0.383 55.120 54.840 -0.171 0.000 0.920 2 L CB 1.714 43.666 42.059 -0.180 0.000 1.234 2 L HN 0.843 nan 8.230 nan 0.000 0.429 3 Q N 3.785 123.384 119.800 -0.334 0.000 2.575 3 Q HA 0.710 5.050 4.340 -0.000 0.000 0.290 3 Q C -2.886 172.911 176.000 -0.338 0.000 0.963 3 Q CA -2.015 53.468 55.803 -0.533 0.000 0.783 3 Q CB 1.755 30.043 28.738 -0.751 0.000 1.467 3 Q HN 0.336 nan 8.270 nan 0.000 0.402 4 P HA 0.047 nan 4.420 nan 0.000 0.265 4 P C -0.126 177.043 177.300 -0.218 0.000 1.222 4 P CA -0.209 62.789 63.100 -0.171 0.000 0.767 4 P CB 0.553 32.106 31.700 -0.245 0.000 0.801 5 K N 2.325 122.670 120.400 -0.091 0.000 2.360 5 K HA -0.075 4.245 4.320 -0.000 0.000 0.201 5 K C 0.841 177.402 176.600 -0.065 0.000 1.046 5 K CA 1.154 57.397 56.287 -0.074 0.000 0.940 5 K CB 0.077 32.554 32.500 -0.039 0.000 0.748 5 K HN 0.481 nan 8.250 nan 0.000 0.465 6 R N -0.545 119.914 120.500 -0.069 0.000 2.709 6 R HA 0.148 4.488 4.340 -0.000 0.000 0.270 6 R C -1.462 174.827 176.300 -0.018 0.000 1.038 6 R CA -0.183 55.895 56.100 -0.035 0.000 0.872 6 R CB 1.739 32.022 30.300 -0.028 0.000 1.259 6 R HN 0.124 nan 8.270 nan 0.000 0.473 7 T N -0.480 114.086 114.554 0.020 0.000 2.932 7 T HA 0.258 4.608 4.350 -0.000 0.000 0.318 7 T C -0.038 174.667 174.700 0.007 0.000 1.265 7 T CA -0.984 61.150 62.100 0.058 0.000 1.036 7 T CB 1.965 70.939 68.868 0.177 0.000 1.209 7 T HN 0.472 nan 8.240 nan 0.000 0.484 8 K N -0.003 120.369 120.400 -0.046 0.000 2.525 8 K HA 0.421 4.741 4.320 -0.000 0.000 0.192 8 K C -1.018 175.245 176.600 -0.560 0.000 1.029 8 K CA 0.176 56.297 56.287 -0.277 0.000 1.029 8 K CB -0.189 32.127 32.500 -0.307 0.000 0.814 8 K HN 0.559 nan 8.250 nan 0.000 0.503 9 F N -0.771 119.214 119.950 0.059 0.000 2.588 9 F HA 0.361 4.888 4.527 -0.000 0.000 0.318 9 F C 0.778 176.627 175.800 0.082 0.000 1.155 9 F CA -1.130 56.899 58.000 0.048 0.000 0.967 9 F CB 1.525 40.538 39.000 0.021 0.000 1.236 9 F HN -0.321 nan 8.300 nan 0.000 0.455 10 R N 1.428 122.084 120.500 0.259 0.000 2.092 10 R HA 0.056 4.396 4.340 -0.000 0.000 0.231 10 R C -0.238 176.121 176.300 0.098 0.000 1.119 10 R CA 1.146 57.351 56.100 0.175 0.000 0.970 10 R CB 0.260 30.630 30.300 0.118 0.000 0.864 10 R HN 0.537 nan 8.270 nan 0.000 0.440 11 K N 0.436 120.883 120.400 0.077 0.000 2.463 11 K HA 0.276 4.596 4.320 -0.000 0.000 0.255 11 K C -0.697 175.880 176.600 -0.038 0.000 0.942 11 K CA -0.291 55.983 56.287 -0.022 0.000 0.814 11 K CB 2.485 34.963 32.500 -0.038 0.000 1.122 11 K HN -0.051 nan 8.250 nan 0.000 0.425 12 M N 1.857 121.426 119.600 -0.050 0.000 2.283 12 M HA 0.217 4.697 4.480 -0.000 0.000 0.314 12 M C 0.752 177.053 176.300 0.001 0.000 1.153 12 M CA -0.204 55.069 55.300 -0.046 0.000 1.084 12 M CB 0.823 33.428 32.600 0.008 0.000 1.468 12 M HN 0.688 nan 8.290 nan 0.000 0.474 13 H N 0.322 119.349 119.070 -0.072 0.000 1.758 13 H HA -0.001 4.555 4.556 -0.000 0.000 0.283 13 H C 0.678 175.974 175.328 -0.054 0.000 1.843 13 H CA 0.429 56.437 56.048 -0.067 0.000 1.369 13 H CB 0.604 30.329 29.762 -0.062 0.000 1.738 13 H HN 0.529 nan 8.280 nan 0.000 0.541 14 K N -0.592 119.852 120.400 0.073 0.000 2.325 14 K HA 0.139 4.459 4.320 -0.000 0.000 0.203 14 K C 0.783 177.393 176.600 0.017 0.000 1.128 14 K CA 0.720 57.009 56.287 0.003 0.000 0.931 14 K CB 0.380 32.849 32.500 -0.052 0.000 1.125 14 K HN 0.796 nan 8.250 nan 0.000 0.487 15 G N 1.965 110.773 108.800 0.013 0.000 2.606 15 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.285 15 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.285 15 G C -0.817 174.090 174.900 0.013 0.000 1.311 15 G CA 0.572 45.685 45.100 0.021 0.000 0.922 15 G HN 0.557 nan 8.290 nan 0.000 0.559 16 R N -1.526 118.986 120.500 0.020 0.000 2.753 16 R HA 0.368 4.708 4.340 -0.000 0.000 0.272 16 R C -0.784 175.530 176.300 0.023 0.000 1.034 16 R CA -0.804 55.307 56.100 0.018 0.000 0.869 16 R CB 0.385 30.690 30.300 0.009 0.000 1.264 16 R HN 0.652 nan 8.270 nan 0.000 0.481 17 N N 0.069 118.783 118.700 0.023 0.000 2.463 17 N HA 0.345 5.085 4.740 -0.000 0.000 0.270 17 N C -0.414 175.107 175.510 0.019 0.000 1.205 17 N CA -0.738 52.327 53.050 0.024 0.000 0.974 17 N CB 0.733 39.236 38.487 0.027 0.000 1.197 17 N HN 0.279 nan 8.380 nan 0.000 0.504 18 R N 1.050 121.561 120.500 0.018 0.000 2.583 18 R HA 0.215 4.555 4.340 -0.000 0.000 0.329 18 R C 0.126 176.434 176.300 0.013 0.000 1.166 18 R CA -0.364 55.744 56.100 0.014 0.000 1.264 18 R CB 0.189 30.496 30.300 0.013 0.000 1.324 18 R HN 0.952 nan 8.270 nan 0.000 0.684 19 G N 1.392 110.200 108.800 0.015 0.000 2.750 19 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.333 19 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.333 19 G C -0.183 174.724 174.900 0.012 0.000 1.363 19 G CA -0.237 44.871 45.100 0.013 0.000 0.919 19 G HN 0.355 nan 8.290 nan 0.000 0.559 20 L N -2.526 118.703 121.223 0.009 0.000 3.271 20 L HA -0.022 4.318 4.340 -0.000 0.000 0.625 20 L C 1.333 178.208 176.870 0.008 0.000 1.016 20 L CA 1.022 55.866 54.840 0.006 0.000 1.256 20 L CB -2.629 39.433 42.059 0.005 0.000 1.457 20 L HN 2.238 nan 8.230 nan 0.000 0.754 21 A N 3.510 126.334 122.820 0.007 0.000 2.251 21 A HA 0.579 4.899 4.320 -0.000 0.000 0.278 21 A C 1.179 178.766 177.584 0.004 0.000 1.206 21 A CA 0.146 52.188 52.037 0.009 0.000 0.822 21 A CB 0.477 19.483 19.000 0.008 0.000 1.187 21 A HN 0.702 nan 8.150 nan 0.000 0.504 22 Q N -0.341 119.463 119.800 0.006 0.000 2.263 22 Q HA 0.109 4.449 4.340 -0.000 0.000 0.196 22 Q C 1.273 177.271 176.000 -0.004 0.000 0.965 22 Q CA 1.134 56.938 55.803 0.002 0.000 0.851 22 Q CB -0.696 28.046 28.738 0.006 0.000 0.948 22 Q HN 0.852 nan 8.270 nan 0.000 0.516 23 G N 1.779 110.580 108.800 0.002 0.000 2.588 23 G HA2 0.257 4.217 3.960 -0.000 0.000 0.297 23 G HA3 0.257 4.217 3.960 -0.000 0.000 0.297 23 G C 0.246 175.137 174.900 -0.014 0.000 0.874 23 G CA 0.100 45.199 45.100 -0.002 0.000 1.607 23 G HN 0.104 nan 8.290 nan 0.000 0.486 24 T N 2.137 116.674 114.554 -0.027 0.000 3.311 24 T HA 0.026 4.376 4.350 -0.000 0.000 0.202 24 T C 0.780 175.449 174.700 -0.053 0.000 0.880 24 T CA 0.563 62.642 62.100 -0.035 0.000 2.029 24 T CB -0.324 68.522 68.868 -0.036 0.000 1.693 24 T HN 0.627 nan 8.240 nan 0.000 0.438 25 D N 3.337 123.697 120.400 -0.067 0.000 2.472 25 D HA 0.260 4.900 4.640 -0.000 0.000 0.237 25 D C 0.671 176.905 176.300 -0.110 0.000 1.141 25 D CA -0.497 53.448 54.000 -0.091 0.000 0.875 25 D CB -0.160 40.583 40.800 -0.095 0.000 1.192 25 D HN 0.365 nan 8.370 nan 0.000 0.450 26 V N 0.204 120.042 119.914 -0.128 0.000 3.230 26 V HA 0.164 4.284 4.120 -0.000 0.000 0.302 26 V C 0.432 176.393 176.094 -0.222 0.000 1.158 26 V CA 0.113 62.326 62.300 -0.145 0.000 1.279 26 V CB 0.683 32.407 31.823 -0.165 0.000 0.983 26 V HN 0.625 nan 8.190 nan 0.000 0.506 27 S N 2.126 117.638 115.700 -0.314 0.000 3.078 27 S HA 0.488 4.958 4.470 -0.000 0.000 0.248 27 S C -0.200 173.731 174.600 -1.115 0.000 0.857 27 S CA 0.002 57.839 58.200 -0.604 0.000 1.139 27 S CB -0.078 62.748 63.200 -0.624 0.000 1.186 27 S HN 0.812 nan 8.310 nan 0.000 0.567 28 F N 0.102 119.701 119.950 -0.585 0.000 2.953 28 F HA 0.431 4.958 4.527 -0.000 0.000 0.382 28 F C 1.237 176.343 175.800 -1.156 0.000 0.965 28 F CA -0.031 57.345 58.000 -1.041 0.000 1.081 28 F CB 0.488 38.373 39.000 -1.859 0.000 1.132 28 F HN 0.285 nan 8.300 nan 0.000 0.567 29 G N -0.457 108.030 108.800 -0.522 0.000 3.183 29 G HA2 0.449 4.409 3.960 -0.000 0.000 0.247 29 G HA3 0.449 4.409 3.960 -0.000 0.000 0.247 29 G C 0.155 174.897 174.900 -0.265 0.000 1.211 29 G CA 0.171 45.127 45.100 -0.239 0.000 0.835 29 G HN -0.114 nan 8.290 nan 0.000 0.604 30 S N -1.085 114.385 115.700 -0.384 0.000 2.549 30 S HA 0.467 4.937 4.470 -0.000 0.000 0.225 30 S C -0.173 173.754 174.600 -1.122 0.000 1.039 30 S CA -0.008 57.676 58.200 -0.859 0.000 0.942 30 S CB 0.156 62.594 63.200 -1.271 0.000 0.881 30 S HN 0.368 nan 8.310 nan 0.000 0.503 31 F N -0.114 119.869 119.950 0.055 0.000 3.084 31 F HA 0.848 5.375 4.527 -0.000 0.000 0.336 31 F C 0.910 176.653 175.800 -0.096 0.000 1.230 31 F CA -0.531 57.412 58.000 -0.095 0.000 0.993 31 F CB 0.341 39.434 39.000 0.156 0.000 1.496 31 F HN 0.128 nan 8.300 nan 0.000 0.522 32 G N -0.217 108.484 108.800 -0.165 0.000 2.530 32 G HA2 0.371 4.331 3.960 -0.000 0.000 0.081 32 G HA3 0.371 4.331 3.960 -0.000 0.000 0.081 32 G C -2.165 172.142 174.900 -0.988 0.000 1.062 32 G CA -0.612 44.129 45.100 -0.599 0.000 1.108 32 G HN 0.636 nan 8.290 nan 0.000 0.466 33 L N 0.000 120.978 121.223 -0.408 0.000 2.592 33 L HA 0.563 4.903 4.340 -0.000 0.000 0.258 33 L C -1.166 175.662 176.870 -0.071 0.000 0.926 33 L CA -0.856 53.868 54.840 -0.194 0.000 0.885 33 L CB 2.534 44.560 42.059 -0.054 0.000 1.380 33 L HN 0.571 nan 8.230 nan 0.000 0.415 34 K N 0.668 121.050 120.400 -0.029 0.000 2.123 34 K HA 0.751 5.071 4.320 -0.000 0.000 0.248 34 K C 0.385 176.995 176.600 0.017 0.000 0.969 34 K CA 0.371 56.650 56.287 -0.013 0.000 0.882 34 K CB 1.920 34.411 32.500 -0.015 0.000 1.080 34 K HN 0.571 nan 8.250 nan 0.000 0.441 35 A N 1.145 123.973 122.820 0.014 0.000 1.831 35 A HA 0.046 4.366 4.320 -0.000 0.000 0.213 35 A C 0.966 178.566 177.584 0.028 0.000 1.223 35 A CA 1.992 54.043 52.037 0.025 0.000 0.604 35 A CB -0.589 18.422 19.000 0.018 0.000 0.878 35 A HN 0.697 nan 8.150 nan 0.000 0.450 36 V N -2.586 117.341 119.914 0.021 0.000 0.441 36 V HA -0.252 3.868 4.120 -0.000 0.000 0.092 36 V C 1.144 177.251 176.094 0.021 0.000 2.557 36 V CA 1.593 63.906 62.300 0.022 0.000 3.721 36 V CB -1.969 29.871 31.823 0.028 0.000 0.992 36 V HN 1.373 nan 8.190 nan 0.000 1.042 37 G N 0.536 109.351 108.800 0.025 0.000 2.482 37 G HA2 0.689 4.649 3.960 -0.000 0.000 0.317 37 G HA3 0.689 4.649 3.960 -0.000 0.000 0.317 37 G C -0.508 174.406 174.900 0.024 0.000 1.241 37 G CA -0.320 44.794 45.100 0.023 0.000 0.967 37 G HN 0.790 nan 8.290 nan 0.000 0.482 38 R N -0.007 120.506 120.500 0.021 0.000 2.637 38 R HA 0.812 5.152 4.340 -0.000 0.000 0.269 38 R C 0.547 176.862 176.300 0.025 0.000 1.089 38 R CA 0.149 56.263 56.100 0.023 0.000 1.177 38 R CB 0.842 31.154 30.300 0.020 0.000 1.091 38 R HN 1.060 nan 8.270 nan 0.000 0.540 39 G N -0.014 108.803 108.800 0.028 0.000 2.513 39 G HA2 0.248 4.208 3.960 -0.000 0.000 0.182 39 G HA3 0.248 4.208 3.960 -0.000 0.000 0.182 39 G C -1.633 173.289 174.900 0.036 0.000 1.190 39 G CA -0.638 44.480 45.100 0.030 0.000 0.987 39 G HN 0.878 nan 8.290 nan 0.000 0.479 40 R N -0.891 119.631 120.500 0.036 0.000 2.736 40 R HA 0.566 4.906 4.340 -0.000 0.000 0.250 40 R C -1.706 174.612 176.300 0.031 0.000 1.098 40 R CA -0.918 55.209 56.100 0.044 0.000 0.978 40 R CB 0.619 30.954 30.300 0.059 0.000 1.263 40 R HN 0.511 nan 8.270 nan 0.000 0.460 41 L N 2.468 123.711 121.223 0.033 0.000 2.272 41 L HA 0.405 4.745 4.340 -0.000 0.000 0.289 41 L C 1.016 177.888 176.870 0.003 0.000 1.032 41 L CA -0.855 53.995 54.840 0.017 0.000 0.810 41 L CB 2.030 44.106 42.059 0.028 0.000 1.205 41 L HN 0.944 nan 8.230 nan 0.000 0.422 42 T N -0.164 114.355 114.554 -0.057 0.000 3.509 42 T HA 0.226 4.576 4.350 -0.000 0.000 0.250 42 T C 1.353 176.027 174.700 -0.043 0.000 1.076 42 T CA 0.323 62.353 62.100 -0.117 0.000 0.966 42 T CB 0.004 68.644 68.868 -0.381 0.000 1.046 42 T HN 0.878 nan 8.240 nan 0.000 0.591 43 A N 2.148 124.960 122.820 -0.014 0.000 1.345 43 A HA -0.451 3.869 4.320 -0.000 0.000 0.222 43 A C 1.814 179.392 177.584 -0.009 0.000 0.343 43 A CA 2.407 54.429 52.037 -0.025 0.000 1.095 43 A CB -2.132 16.847 19.000 -0.034 0.000 1.469 43 A HN 0.634 nan 8.150 nan 0.000 0.722 44 R N 0.191 120.683 120.500 -0.013 0.000 2.185 44 R HA -0.259 4.081 4.340 -0.000 0.000 0.247 44 R C 2.302 178.599 176.300 -0.005 0.000 1.159 44 R CA 2.434 58.528 56.100 -0.010 0.000 0.988 44 R CB -0.313 29.972 30.300 -0.024 0.000 0.871 44 R HN 0.880 nan 8.270 nan 0.000 0.458 45 Q N 0.192 119.987 119.800 -0.007 0.000 2.008 45 Q HA -0.089 4.251 4.340 -0.000 0.000 0.196 45 Q C 2.347 178.384 176.000 0.063 0.000 0.973 45 Q CA 1.597 57.409 55.803 0.014 0.000 0.826 45 Q CB -0.372 28.370 28.738 0.007 0.000 0.894 45 Q HN 0.532 nan 8.270 nan 0.000 0.439 46 I N -0.579 120.048 120.570 0.095 0.000 2.248 46 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 46 I C 2.132 178.368 176.117 0.199 0.000 1.107 46 I CA 1.588 63.017 61.300 0.215 0.000 1.373 46 I CB -0.221 37.873 38.000 0.157 0.000 1.055 46 I HN 0.130 nan 8.210 nan 0.000 0.418 47 E N 1.577 121.834 120.200 0.095 0.000 2.028 47 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 47 E C 2.420 179.041 176.600 0.034 0.000 0.984 47 E CA 1.477 57.915 56.400 0.062 0.000 0.800 47 E CB -0.203 29.513 29.700 0.027 0.000 0.758 47 E HN 0.641 nan 8.360 nan 0.000 0.448 48 A N 1.127 123.960 122.820 0.022 0.000 2.024 48 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 48 A C 2.293 179.872 177.584 -0.008 0.000 1.164 48 A CA 2.095 54.134 52.037 0.004 0.000 0.643 48 A CB -0.412 18.589 19.000 0.002 0.000 0.806 48 A HN 0.294 nan 8.150 nan 0.000 0.451 49 A N -0.437 122.384 122.820 0.002 0.000 1.874 49 A HA -0.025 4.295 4.320 -0.000 0.000 0.214 49 A C 2.207 179.710 177.584 -0.136 0.000 1.189 49 A CA 1.317 53.325 52.037 -0.049 0.000 0.615 49 A CB -0.496 18.497 19.000 -0.012 0.000 0.830 49 A HN 0.538 nan 8.150 nan 0.000 0.443 50 R N -0.036 120.396 120.500 -0.112 0.000 2.096 50 R HA -0.206 4.134 4.340 -0.000 0.000 0.240 50 R C 2.336 178.580 176.300 -0.092 0.000 1.139 50 R CA 1.899 57.923 56.100 -0.126 0.000 0.952 50 R CB -0.336 29.996 30.300 0.054 0.000 0.854 50 R HN 0.538 nan 8.270 nan 0.000 0.436 51 R N 0.064 120.533 120.500 -0.053 0.000 2.113 51 R HA -0.156 4.184 4.340 -0.000 0.000 0.231 51 R C 2.478 178.737 176.300 -0.069 0.000 1.129 51 R CA 1.782 57.853 56.100 -0.049 0.000 0.915 51 R CB -0.721 29.560 30.300 -0.031 0.000 0.837 51 R HN 0.337 nan 8.270 nan 0.000 0.430 52 A N 1.495 124.274 122.820 -0.068 0.000 1.927 52 A HA -0.294 4.026 4.320 -0.000 0.000 0.220 52 A C 2.225 179.746 177.584 -0.106 0.000 1.185 52 A CA 2.039 54.031 52.037 -0.075 0.000 0.639 52 A CB -0.692 18.270 19.000 -0.064 0.000 0.820 52 A HN 0.469 nan 8.150 nan 0.000 0.451 53 M N -0.820 118.696 119.600 -0.140 0.000 2.082 53 M HA -0.201 4.279 4.480 -0.000 0.000 0.258 53 M C 2.163 178.354 176.300 -0.182 0.000 1.071 53 M CA 2.611 57.790 55.300 -0.201 0.000 1.103 53 M CB -0.591 31.852 32.600 -0.261 0.000 1.307 53 M HN 0.419 nan 8.290 nan 0.000 0.409 54 T N 0.138 114.611 114.554 -0.136 0.000 2.652 54 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 54 T C 1.162 175.805 174.700 -0.095 0.000 1.039 54 T CA 1.437 63.473 62.100 -0.107 0.000 1.153 54 T CB -0.425 68.397 68.868 -0.076 0.000 0.863 54 T HN 0.431 nan 8.240 nan 0.000 0.428 55 R N 1.211 121.661 120.500 -0.082 0.000 3.572 55 R HA 0.289 4.629 4.340 -0.000 0.000 0.186 55 R C 0.362 176.614 176.300 -0.080 0.000 1.727 55 R CA 0.534 56.592 56.100 -0.070 0.000 1.267 55 R CB -0.609 29.657 30.300 -0.057 0.000 1.318 55 R HN 0.386 nan 8.270 nan 0.000 0.718 56 A N 1.484 124.251 122.820 -0.088 0.000 1.902 56 A HA -0.028 4.292 4.320 -0.000 0.000 0.171 56 A C 0.554 178.079 177.584 -0.098 0.000 2.094 56 A CA -0.045 51.935 52.037 -0.096 0.000 1.626 56 A CB 0.107 19.034 19.000 -0.122 0.000 1.568 56 A HN 0.254 nan 8.150 nan 0.000 0.280 57 V N 1.209 121.059 119.914 -0.107 0.000 3.620 57 V HA 0.119 4.239 4.120 -0.000 0.000 0.286 57 V C 1.335 177.391 176.094 -0.063 0.000 1.288 57 V CA 1.239 63.483 62.300 -0.093 0.000 1.178 57 V CB -0.533 31.224 31.823 -0.109 0.000 0.986 57 V HN 0.571 nan 8.190 nan 0.000 0.431 58 K N 1.073 121.437 120.400 -0.059 0.000 11.017 58 K HA -0.325 3.995 4.320 -0.000 0.000 0.514 58 K C 1.806 178.381 176.600 -0.042 0.000 0.416 58 K CA 2.772 59.032 56.287 -0.045 0.000 1.853 58 K CB -0.918 31.561 32.500 -0.035 0.000 0.797 58 K HN 0.539 nan 8.250 nan 0.000 1.242 59 R N 0.860 121.339 120.500 -0.036 0.000 2.570 59 R HA 0.037 4.377 4.340 -0.000 0.000 0.203 59 R C -0.356 175.927 176.300 -0.028 0.000 0.968 59 R CA 0.627 56.706 56.100 -0.034 0.000 1.514 59 R CB -0.353 29.931 30.300 -0.027 0.000 1.719 59 R HN 0.635 nan 8.270 nan 0.000 0.503 60 Q N 2.050 121.839 119.800 -0.019 0.000 2.474 60 Q HA 0.457 4.797 4.340 -0.000 0.000 0.256 60 Q C 0.263 176.266 176.000 0.005 0.000 1.048 60 Q CA 0.374 56.175 55.803 -0.002 0.000 0.922 60 Q CB 0.537 29.278 28.738 0.005 0.000 1.288 60 Q HN 0.373 nan 8.270 nan 0.000 0.484 61 G N 0.554 109.373 108.800 0.031 0.000 2.781 61 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.683 61 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.683 61 G C -1.330 173.580 174.900 0.016 0.000 1.390 61 G CA -0.151 44.987 45.100 0.064 0.000 0.850 61 G HN 0.804 nan 8.290 nan 0.000 0.557 62 K N -0.432 119.988 120.400 0.034 0.000 2.324 62 K HA 0.721 5.041 4.320 -0.000 0.000 0.253 62 K C -0.322 176.145 176.600 -0.221 0.000 0.932 62 K CA -1.028 55.145 56.287 -0.190 0.000 0.799 62 K CB 0.998 33.326 32.500 -0.287 0.000 1.154 62 K HN 0.553 nan 8.250 nan 0.000 0.425 63 I N 1.519 121.865 120.570 -0.372 0.000 2.863 63 I HA 0.553 4.723 4.170 -0.000 0.000 0.311 63 I C -0.682 175.234 176.117 -0.336 0.000 1.026 63 I CA -0.570 60.678 61.300 -0.088 0.000 1.077 63 I CB 1.102 39.127 38.000 0.042 0.000 1.262 63 I HN 0.457 nan 8.210 nan 0.000 0.461 64 W N 3.008 124.436 121.300 0.214 0.000 3.032 64 W HA 0.561 5.221 4.660 0.000 0.000 0.335 64 W C -1.503 175.095 176.519 0.132 0.000 1.154 64 W CA -0.478 56.926 57.345 0.098 0.000 1.204 64 W CB 2.078 31.550 29.460 0.019 0.000 1.416 64 W HN 0.173 nan 8.180 nan 0.000 0.521 65 I N 2.120 122.815 120.570 0.208 0.000 2.698 65 I HA 0.272 4.442 4.170 -0.000 0.000 0.276 65 I C 1.086 177.195 176.117 -0.013 0.000 1.166 65 I CA -0.460 60.838 61.300 -0.004 0.000 1.101 65 I CB 0.910 38.930 38.000 0.033 0.000 1.305 65 I HN 0.260 nan 8.210 nan 0.000 0.526 66 R N 1.820 122.302 120.500 -0.030 0.000 2.328 66 R HA 0.049 4.389 4.340 -0.000 0.000 0.207 66 R C 0.550 176.853 176.300 0.005 0.000 1.056 66 R CA 0.492 56.592 56.100 -0.001 0.000 1.016 66 R CB -0.045 30.268 30.300 0.023 0.000 0.872 66 R HN 0.543 nan 8.270 nan 0.000 0.471 67 V N -2.051 117.834 119.914 -0.048 0.000 2.617 67 V HA 0.556 4.676 4.120 -0.000 0.000 0.298 67 V C -0.540 175.631 176.094 0.127 0.000 1.048 67 V CA -0.838 61.463 62.300 0.003 0.000 0.964 67 V CB 1.267 33.034 31.823 -0.092 0.000 1.004 67 V HN -0.097 nan 8.190 nan 0.000 0.466 68 F N 5.271 125.209 119.950 -0.021 0.000 2.608 68 F HA 0.703 5.230 4.527 -0.000 0.000 0.309 68 F C -2.057 173.769 175.800 0.044 0.000 1.103 68 F CA -1.714 56.286 58.000 0.000 0.000 0.954 68 F CB 2.831 41.826 39.000 -0.007 0.000 1.267 68 F HN 0.484 nan 8.300 nan 0.000 0.444 69 P HA -0.134 nan 4.420 nan 0.000 0.202 69 P C 0.337 177.767 177.300 0.217 0.000 1.189 69 P CA 2.474 65.558 63.100 -0.026 0.000 0.921 69 P CB 0.198 31.831 31.700 -0.111 0.000 0.756 70 D N -1.751 118.808 120.400 0.264 0.000 2.531 70 D HA -0.244 4.396 4.640 -0.000 0.000 0.176 70 D C 0.271 176.935 176.300 0.607 0.000 1.217 70 D CA 2.087 56.328 54.000 0.403 0.000 1.125 70 D CB -1.987 39.042 40.800 0.383 0.000 1.148 70 D HN 0.384 nan 8.370 nan 0.000 0.430 71 K N 0.534 121.232 120.400 0.496 0.000 2.262 71 K HA 0.343 4.663 4.320 -0.000 0.000 0.282 71 K C -1.997 174.684 176.600 0.135 0.000 1.066 71 K CA -1.877 54.597 56.287 0.311 0.000 0.901 71 K CB 1.408 34.019 32.500 0.185 0.000 1.089 71 K HN -0.116 nan 8.250 nan 0.000 0.476 72 P HA -0.172 nan 4.420 nan 0.000 0.205 72 P C -0.553 176.352 177.300 -0.657 0.000 1.181 72 P CA 0.629 63.155 63.100 -0.957 0.000 0.933 72 P CB 0.058 31.374 31.700 -0.639 0.000 0.775 73 I N -1.552 118.768 120.570 -0.416 0.000 7.571 73 I HA -0.143 4.027 4.170 -0.000 0.000 0.126 73 I C 0.813 176.587 176.117 -0.572 0.000 1.842 73 I CA 0.392 61.454 61.300 -0.397 0.000 2.038 73 I CB -2.583 35.213 38.000 -0.340 0.000 3.675 73 I HN 0.227 nan 8.210 nan 0.000 0.169 74 T N 2.330 116.661 114.554 -0.372 0.000 3.051 74 T HA 0.683 5.033 4.350 -0.000 0.000 0.356 74 T C 0.136 174.665 174.700 -0.285 0.000 1.204 74 T CA 0.214 62.121 62.100 -0.322 0.000 0.990 74 T CB 2.566 71.316 68.868 -0.197 0.000 1.628 74 T HN 0.742 nan 8.240 nan 0.000 0.550 75 E N -1.183 118.909 120.200 -0.180 0.000 2.584 75 E HA 0.203 4.553 4.350 -0.000 0.000 0.295 75 E C -1.766 174.789 176.600 -0.075 0.000 1.109 75 E CA -0.767 55.563 56.400 -0.117 0.000 0.900 75 E CB 1.150 30.782 29.700 -0.114 0.000 1.195 75 E HN 0.444 nan 8.360 nan 0.000 0.433 76 K N 3.578 123.949 120.400 -0.049 0.000 2.201 76 K HA 0.430 4.750 4.320 -0.000 0.000 0.278 76 K C -2.257 174.330 176.600 -0.023 0.000 1.027 76 K CA -1.662 54.604 56.287 -0.034 0.000 0.909 76 K CB 1.282 33.766 32.500 -0.027 0.000 1.062 76 K HN 0.381 nan 8.250 nan 0.000 0.465 77 P HA -0.055 nan 4.420 nan 0.000 0.273 77 P C 0.809 178.105 177.300 -0.006 0.000 1.252 77 P CA -0.239 62.855 63.100 -0.011 0.000 0.809 77 P CB 0.450 32.145 31.700 -0.009 0.000 1.017 78 L N 0.106 121.328 121.223 -0.002 0.000 1.861 78 L HA -0.031 4.309 4.340 -0.000 0.000 0.236 78 L C 1.192 178.060 176.870 -0.002 0.000 1.072 78 L CA 1.290 56.130 54.840 -0.001 0.000 1.324 78 L CB -1.594 40.466 42.059 0.002 0.000 1.126 78 L HN 0.282 nan 8.230 nan 0.000 0.635 79 A N 0.200 123.019 122.820 -0.001 0.000 2.535 79 A HA 0.428 4.748 4.320 -0.000 0.000 0.290 79 A C -0.509 177.073 177.584 -0.003 0.000 1.270 79 A CA 0.393 52.429 52.037 -0.002 0.000 0.937 79 A CB -0.671 18.328 19.000 -0.001 0.000 1.096 79 A HN 0.325 nan 8.150 nan 0.000 0.534 80 V N 4.397 124.308 119.914 -0.005 0.000 2.775 80 V HA 0.449 4.569 4.120 -0.000 0.000 0.295 80 V C -0.241 175.849 176.094 -0.007 0.000 1.226 80 V CA -0.861 61.435 62.300 -0.006 0.000 0.934 80 V CB 1.477 33.295 31.823 -0.007 0.000 1.056 80 V HN 1.012 nan 8.190 nan 0.000 0.436 81 R N 4.958 125.454 120.500 -0.006 0.000 2.817 81 R HA 0.323 4.663 4.340 -0.000 0.000 0.264 81 R C 0.783 177.078 176.300 -0.009 0.000 1.009 81 R CA 0.297 56.393 56.100 -0.007 0.000 1.133 81 R CB 0.192 30.488 30.300 -0.006 0.000 1.013 81 R HN 0.736 nan 8.270 nan 0.000 0.453 82 M N 0.500 120.094 119.600 -0.010 0.000 1.801 82 M HA 0.172 4.652 4.480 -0.000 0.000 0.211 82 M C 0.743 177.035 176.300 -0.012 0.000 1.304 82 M CA 0.289 55.582 55.300 -0.012 0.000 0.912 82 M CB -0.301 32.292 32.600 -0.012 0.000 1.257 82 M HN 0.788 nan 8.290 nan 0.000 0.458 83 G N 1.961 110.753 108.800 -0.014 0.000 2.318 83 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 83 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 83 G C 0.438 175.331 174.900 -0.010 0.000 0.329 83 G CA 0.292 45.384 45.100 -0.013 0.000 1.034 83 G HN 0.633 nan 8.290 nan 0.000 0.438 84 K N 0.294 120.687 120.400 -0.011 0.000 2.596 84 K HA 0.326 4.646 4.320 -0.000 0.000 0.202 84 K C 0.683 177.278 176.600 -0.008 0.000 1.638 84 K CA 0.485 56.767 56.287 -0.008 0.000 1.022 84 K CB 1.069 33.564 32.500 -0.008 0.000 1.382 84 K HN 1.961 nan 8.250 nan 0.000 0.622 85 G N 1.895 110.689 108.800 -0.010 0.000 2.397 85 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.453 85 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.453 85 G C -1.330 173.561 174.900 -0.016 0.000 1.579 85 G CA -1.012 44.082 45.100 -0.010 0.000 0.906 85 G HN -0.002 nan 8.290 nan 0.000 0.675 86 K N 1.108 121.498 120.400 -0.016 0.000 2.437 86 K HA 0.344 4.664 4.320 -0.000 0.000 0.277 86 K C 1.359 177.938 176.600 -0.036 0.000 1.073 86 K CA 0.598 56.870 56.287 -0.026 0.000 1.105 86 K CB 0.019 32.506 32.500 -0.021 0.000 0.881 86 K HN 1.085 nan 8.250 nan 0.000 0.475 87 G N 3.916 112.688 108.800 -0.046 0.000 2.562 87 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.233 87 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.233 87 G C -0.270 174.587 174.900 -0.070 0.000 1.266 87 G CA -0.588 44.479 45.100 -0.054 0.000 0.852 87 G HN 0.909 nan 8.290 nan 0.000 0.581 88 N N -0.539 118.122 118.700 -0.064 0.000 2.340 88 N HA 0.151 4.891 4.740 -0.000 0.000 0.236 88 N C 0.103 175.537 175.510 -0.126 0.000 1.296 88 N CA -0.637 52.370 53.050 -0.072 0.000 0.896 88 N CB 0.392 38.852 38.487 -0.045 0.000 1.127 88 N HN 0.278 nan 8.380 nan 0.000 0.442 89 V N 0.247 120.070 119.914 -0.151 0.000 2.740 89 V HA 0.015 4.135 4.120 -0.000 0.000 0.303 89 V C 1.178 177.128 176.094 -0.240 0.000 1.054 89 V CA 0.215 62.353 62.300 -0.269 0.000 1.106 89 V CB 0.703 32.336 31.823 -0.317 0.000 0.957 89 V HN 0.772 nan 8.190 nan 0.000 0.486 90 E N 2.208 122.192 120.200 -0.359 0.000 2.280 90 E HA 0.215 4.565 4.350 -0.000 0.000 0.197 90 E C 0.123 176.641 176.600 -0.137 0.000 0.913 90 E CA 0.648 56.907 56.400 -0.234 0.000 0.995 90 E CB 0.352 29.893 29.700 -0.266 0.000 0.991 90 E HN 0.784 nan 8.360 nan 0.000 0.484 91 Y N -3.630 116.569 120.300 -0.167 0.000 3.048 91 Y HA 0.710 5.260 4.550 -0.000 0.000 0.305 91 Y C -1.253 174.466 175.900 -0.301 0.000 1.538 91 Y CA -1.661 56.389 58.100 -0.085 0.000 1.082 91 Y CB 0.741 39.201 38.460 -0.000 0.000 1.388 91 Y HN -0.191 nan 8.280 nan 0.000 0.557 92 W N 0.965 122.505 121.300 0.400 0.000 2.884 92 W HA 0.639 5.299 4.660 -0.000 0.000 0.336 92 W C -1.417 175.229 176.519 0.212 0.000 1.038 92 W CA -0.777 56.699 57.345 0.218 0.000 1.247 92 W CB 1.992 31.492 29.460 0.066 0.000 1.351 92 W HN 0.470 nan 8.180 nan 0.000 0.446 93 V N 3.033 123.180 119.914 0.387 0.000 2.834 93 V HA 0.874 4.994 4.120 -0.000 0.000 0.313 93 V C -0.461 175.741 176.094 0.179 0.000 1.060 93 V CA -0.932 61.508 62.300 0.235 0.000 0.989 93 V CB 1.846 33.809 31.823 0.233 0.000 1.041 93 V HN 0.555 nan 8.190 nan 0.000 0.459 94 A N 5.524 128.408 122.820 0.108 0.000 2.399 94 A HA 0.609 4.929 4.320 -0.000 0.000 0.327 94 A C -0.794 176.839 177.584 0.083 0.000 1.367 94 A CA -0.539 51.555 52.037 0.094 0.000 0.842 94 A CB 0.233 19.261 19.000 0.047 0.000 1.142 94 A HN 0.714 nan 8.150 nan 0.000 0.495 95 L N 3.825 125.105 121.223 0.094 0.000 2.654 95 L HA 0.163 4.503 4.340 -0.000 0.000 0.271 95 L C 0.276 177.182 176.870 0.060 0.000 1.169 95 L CA 0.878 55.762 54.840 0.074 0.000 0.947 95 L CB -0.629 41.476 42.059 0.076 0.000 1.232 95 L HN 0.616 nan 8.230 nan 0.000 0.486 96 I N 2.146 122.745 120.570 0.047 0.000 2.740 96 I HA 0.699 4.869 4.170 -0.000 0.000 0.303 96 I C -0.727 175.409 176.117 0.032 0.000 1.044 96 I CA -0.790 60.532 61.300 0.037 0.000 1.064 96 I CB 2.077 40.095 38.000 0.030 0.000 1.249 96 I HN 0.572 nan 8.210 nan 0.000 0.433 97 Q N 2.740 122.555 119.800 0.026 0.000 2.544 97 Q HA 0.633 4.973 4.340 -0.000 0.000 0.291 97 Q C -3.087 172.924 176.000 0.018 0.000 1.068 97 Q CA -2.296 53.521 55.803 0.022 0.000 0.785 97 Q CB 1.250 30.001 28.738 0.021 0.000 1.481 97 Q HN 0.373 nan 8.270 nan 0.000 0.430 98 P HA 0.049 nan 4.420 nan 0.000 0.261 98 P C 0.386 177.691 177.300 0.008 0.000 1.173 98 P CA 2.371 65.479 63.100 0.013 0.000 0.760 98 P CB -0.040 31.667 31.700 0.012 0.000 0.783 99 G N 0.816 109.619 108.800 0.005 0.000 2.130 99 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 99 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 99 G C 0.109 175.007 174.900 -0.004 0.000 0.999 99 G CA -0.398 44.701 45.100 -0.002 0.000 0.686 99 G HN 0.517 nan 8.290 nan 0.000 0.515 100 K N 0.187 120.587 120.400 -0.000 0.000 2.118 100 K HA 0.667 4.987 4.320 -0.000 0.000 0.254 100 K C 0.077 176.669 176.600 -0.012 0.000 0.961 100 K CA -0.813 55.473 56.287 -0.002 0.000 0.876 100 K CB 1.734 34.236 32.500 0.005 0.000 1.077 100 K HN 0.476 nan 8.250 nan 0.000 0.440 101 V N 6.771 126.675 119.914 -0.017 0.000 2.288 101 V HA 0.086 4.206 4.120 -0.000 0.000 0.266 101 V C 1.141 177.204 176.094 -0.052 0.000 1.048 101 V CA -0.395 61.889 62.300 -0.027 0.000 0.842 101 V CB 0.148 31.962 31.823 -0.014 0.000 1.064 101 V HN 0.618 nan 8.190 nan 0.000 0.472 102 L N 6.273 127.461 121.223 -0.059 0.000 1.948 102 L HA 0.072 4.412 4.340 -0.000 0.000 0.212 102 L C 0.637 177.262 176.870 -0.410 0.000 1.074 102 L CA 2.026 56.754 54.840 -0.188 0.000 0.753 102 L CB -1.083 41.007 42.059 0.052 0.000 0.888 102 L HN 0.603 nan 8.230 nan 0.000 0.432 103 Y N -1.832 118.504 120.300 0.060 0.000 2.790 103 Y HA 0.567 5.117 4.550 -0.000 0.000 0.323 103 Y C -0.199 175.793 175.900 0.154 0.000 1.230 103 Y CA -1.189 57.020 58.100 0.181 0.000 1.121 103 Y CB 1.164 39.839 38.460 0.358 0.000 1.328 103 Y HN -0.033 nan 8.280 nan 0.000 0.514 104 E N 0.646 121.213 120.200 0.613 0.000 2.321 104 E HA 0.426 4.776 4.350 -0.000 0.000 0.281 104 E C -1.466 175.676 176.600 0.903 0.000 0.910 104 E CA -0.704 56.050 56.400 0.591 0.000 0.770 104 E CB 2.702 32.662 29.700 0.433 0.000 1.225 104 E HN 0.493 nan 8.360 nan 0.000 0.417 105 M N 1.745 121.904 119.600 0.933 0.000 2.823 105 M HA 0.420 4.900 4.480 -0.000 0.000 0.282 105 M C -0.375 176.339 176.300 0.691 0.000 1.177 105 M CA 0.470 56.273 55.300 0.838 0.000 0.871 105 M CB 1.350 34.510 32.600 0.934 0.000 1.595 105 M HN 0.649 nan 8.290 nan 0.000 0.524 106 D N -1.322 119.431 120.400 0.588 0.000 2.029 106 D HA 0.137 4.777 4.640 -0.000 0.000 0.060 106 D C 0.366 176.880 176.300 0.356 0.000 1.461 106 D CA 0.430 54.682 54.000 0.421 0.000 0.987 106 D CB -0.489 40.601 40.800 0.484 0.000 2.954 106 D HN 0.708 nan 8.370 nan 0.000 0.197 107 G N 1.254 110.215 108.800 0.269 0.000 3.180 107 G HA2 0.428 4.388 3.960 -0.000 0.000 0.246 107 G HA3 0.428 4.388 3.960 -0.000 0.000 0.246 107 G C -0.398 174.600 174.900 0.163 0.000 0.939 107 G CA 0.540 45.751 45.100 0.186 0.000 1.920 107 G HN 0.272 nan 8.290 nan 0.000 0.612 108 V N 0.281 120.327 119.914 0.220 0.000 3.098 108 V HA 0.378 4.498 4.120 -0.000 0.000 0.294 108 V C -2.393 173.798 176.094 0.162 0.000 1.351 108 V CA -1.608 60.777 62.300 0.142 0.000 0.999 108 V CB 3.001 34.871 31.823 0.078 0.000 1.104 108 V HN 0.187 nan 8.190 nan 0.000 0.438 109 P HA 0.056 nan 4.420 nan 0.000 0.264 109 P C 0.721 177.976 177.300 -0.075 0.000 1.179 109 P CA 0.231 63.358 63.100 0.044 0.000 0.763 109 P CB 0.385 32.086 31.700 0.001 0.000 0.806 110 E N 2.397 122.572 120.200 -0.042 0.000 2.333 110 E HA -0.213 4.137 4.350 -0.000 0.000 0.198 110 E C 0.424 176.857 176.600 -0.278 0.000 1.007 110 E CA 1.225 57.434 56.400 -0.317 0.000 0.845 110 E CB -0.243 29.536 29.700 0.132 0.000 0.766 110 E HN 0.415 nan 8.360 nan 0.000 0.507 111 E N 0.426 120.531 120.200 -0.158 0.000 2.474 111 E HA 0.070 4.420 4.350 -0.000 0.000 0.194 111 E C 1.711 178.194 176.600 -0.196 0.000 1.041 111 E CA -0.018 56.288 56.400 -0.157 0.000 0.874 111 E CB 0.218 29.869 29.700 -0.083 0.000 0.914 111 E HN 0.264 nan 8.360 nan 0.000 0.498 112 L N 0.085 121.184 121.223 -0.207 0.000 2.262 112 L HA 0.209 4.549 4.340 -0.000 0.000 0.197 112 L C 2.004 178.711 176.870 -0.271 0.000 1.073 112 L CA 1.280 56.004 54.840 -0.193 0.000 0.800 112 L CB -0.945 41.038 42.059 -0.127 0.000 0.987 112 L HN 0.000 nan 8.230 nan 0.000 0.470 113 A N 0.643 123.275 122.820 -0.312 0.000 1.884 113 A HA -0.306 4.014 4.320 -0.000 0.000 0.219 113 A C 2.419 179.822 177.584 -0.302 0.000 1.197 113 A CA 2.274 54.146 52.037 -0.275 0.000 0.637 113 A CB -0.783 18.097 19.000 -0.201 0.000 0.827 113 A HN 0.473 nan 8.150 nan 0.000 0.450 114 R N -0.655 119.438 120.500 -0.678 0.000 2.094 114 R HA -0.140 4.200 4.340 -0.000 0.000 0.239 114 R C 0.581 176.594 176.300 -0.478 0.000 1.137 114 R CA 1.503 56.918 56.100 -1.141 0.000 0.943 114 R CB -0.131 29.461 30.300 -1.180 0.000 0.850 114 R HN 0.358 nan 8.270 nan 0.000 0.433 115 E N -0.499 119.491 120.200 -0.349 0.000 1.979 115 E HA 0.126 4.476 4.350 -0.000 0.000 0.285 115 E C -0.696 175.775 176.600 -0.214 0.000 1.188 115 E CA 0.322 56.588 56.400 -0.224 0.000 1.214 115 E CB 0.664 30.259 29.700 -0.177 0.000 1.210 115 E HN 0.449 nan 8.360 nan 0.000 0.477 116 A N 2.269 124.957 122.820 -0.220 0.000 1.595 116 A HA -0.024 4.296 4.320 -0.000 0.000 0.199 116 A C 0.905 178.355 177.584 -0.223 0.000 1.987 116 A CA -0.211 51.667 52.037 -0.265 0.000 1.632 116 A CB -0.742 18.016 19.000 -0.403 0.000 1.535 116 A HN 0.251 nan 8.150 nan 0.000 0.299 117 F N 1.955 121.864 119.950 -0.068 0.000 2.365 117 F HA 0.076 4.603 4.527 -0.000 0.000 0.300 117 F C 2.091 177.875 175.800 -0.026 0.000 1.090 117 F CA 1.658 59.652 58.000 -0.010 0.000 1.408 117 F CB 0.028 39.112 39.000 0.140 0.000 1.060 117 F HN 0.406 nan 8.300 nan 0.000 0.534 118 K N 0.844 121.296 120.400 0.087 0.000 2.007 118 K HA -0.106 4.213 4.320 -0.000 0.000 0.206 118 K C 1.962 178.568 176.600 0.011 0.000 1.047 118 K CA 1.185 57.493 56.287 0.035 0.000 0.937 118 K CB -0.344 32.140 32.500 -0.028 0.000 0.718 118 K HN 0.236 nan 8.250 nan 0.000 0.438 119 L N 0.705 121.910 121.223 -0.029 0.000 2.265 119 L HA -0.136 4.204 4.340 -0.000 0.000 0.215 119 L C 2.495 179.345 176.870 -0.034 0.000 1.117 119 L CA 0.893 55.708 54.840 -0.040 0.000 0.782 119 L CB -0.478 41.541 42.059 -0.068 0.000 0.914 119 L HN 0.338 nan 8.230 nan 0.000 0.441 120 A N 0.229 123.035 122.820 -0.023 0.000 1.844 120 A HA 0.060 4.380 4.320 -0.000 0.000 0.212 120 A C 2.510 180.105 177.584 0.018 0.000 1.221 120 A CA 0.992 53.009 52.037 -0.033 0.000 0.607 120 A CB -0.800 18.167 19.000 -0.055 0.000 0.878 120 A HN 0.284 nan 8.150 nan 0.000 0.451 121 A N 0.005 122.871 122.820 0.076 0.000 2.139 121 A HA 0.106 4.426 4.320 -0.000 0.000 0.221 121 A C 2.293 179.911 177.584 0.056 0.000 1.159 121 A CA 1.955 54.047 52.037 0.091 0.000 0.662 121 A CB -0.940 18.129 19.000 0.115 0.000 0.796 121 A HN 1.150 nan 8.150 nan 0.000 0.463 122 A N -0.076 122.764 122.820 0.033 0.000 1.986 122 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 122 A C 2.120 179.714 177.584 0.017 0.000 1.171 122 A CA 1.923 53.971 52.037 0.018 0.000 0.640 122 A CB -0.246 18.755 19.000 0.002 0.000 0.811 122 A HN 0.480 nan 8.150 nan 0.000 0.451 123 K N -0.100 120.312 120.400 0.019 0.000 2.017 123 K HA 0.174 4.494 4.320 -0.000 0.000 0.207 123 K C 0.799 177.419 176.600 0.033 0.000 1.035 123 K CA 0.035 56.333 56.287 0.019 0.000 0.947 123 K CB -1.335 31.174 32.500 0.015 0.000 0.749 123 K HN 0.453 nan 8.250 nan 0.000 0.443 124 L N 3.311 124.568 121.223 0.056 0.000 2.837 124 L HA -0.137 4.203 4.340 -0.000 0.000 0.300 124 L C -1.304 175.595 176.870 0.050 0.000 1.211 124 L CA -0.605 54.279 54.840 0.072 0.000 0.890 124 L CB -0.337 41.792 42.059 0.116 0.000 1.200 124 L HN 0.087 nan 8.230 nan 0.000 0.492 125 P HA -0.093 nan 4.420 nan 0.000 0.216 125 P C 0.222 177.541 177.300 0.032 0.000 1.153 125 P CA 0.901 64.017 63.100 0.026 0.000 0.848 125 P CB 0.231 31.940 31.700 0.015 0.000 0.787 126 I N -0.501 120.094 120.570 0.041 0.000 2.779 126 I HA 0.008 4.178 4.170 -0.000 0.000 0.285 126 I C 0.571 176.716 176.117 0.047 0.000 1.134 126 I CA -0.226 61.099 61.300 0.041 0.000 1.398 126 I CB 0.059 38.086 38.000 0.045 0.000 1.404 126 I HN -0.256 nan 8.210 nan 0.000 0.587 127 K N 3.200 123.625 120.400 0.042 0.000 2.250 127 K HA 0.380 4.700 4.320 -0.000 0.000 0.285 127 K C -0.128 176.503 176.600 0.051 0.000 1.097 127 K CA -0.548 55.766 56.287 0.044 0.000 0.913 127 K CB -0.211 32.310 32.500 0.035 0.000 1.179 127 K HN 0.719 nan 8.250 nan 0.000 0.462 128 T N -0.881 113.712 114.554 0.066 0.000 2.934 128 T HA 0.522 4.872 4.350 -0.000 0.000 0.283 128 T C 0.080 174.830 174.700 0.083 0.000 1.005 128 T CA -0.780 61.364 62.100 0.074 0.000 1.041 128 T CB 1.764 70.690 68.868 0.096 0.000 1.042 128 T HN 0.401 nan 8.240 nan 0.000 0.505 129 T N 0.326 114.930 114.554 0.083 0.000 2.926 129 T HA 0.606 4.956 4.350 -0.000 0.000 0.289 129 T C -1.412 173.386 174.700 0.162 0.000 1.054 129 T CA -0.785 61.383 62.100 0.113 0.000 1.015 129 T CB 0.981 69.898 68.868 0.082 0.000 1.167 129 T HN 0.526 nan 8.240 nan 0.000 0.526 130 F N 2.256 122.218 119.950 0.020 0.000 2.378 130 F HA 0.699 5.226 4.527 -0.000 0.000 0.325 130 F C -0.219 175.600 175.800 0.032 0.000 1.097 130 F CA -0.234 57.779 58.000 0.023 0.000 1.079 130 F CB 0.838 39.877 39.000 0.064 0.000 1.240 130 F HN 0.377 nan 8.300 nan 0.000 0.519 131 V N 0.713 120.204 119.914 -0.704 0.000 3.069 131 V HA 0.717 4.837 4.120 -0.000 0.000 0.312 131 V C -0.373 175.400 176.094 -0.535 0.000 1.369 131 V CA -0.380 61.656 62.300 -0.441 0.000 1.047 131 V CB 1.621 33.283 31.823 -0.268 0.000 1.098 131 V HN 0.939 nan 8.190 nan 0.000 0.473 132 T N -3.017 111.385 114.554 -0.253 0.000 2.654 132 T HA 0.457 4.807 4.350 -0.000 0.000 0.289 132 T C 0.458 175.036 174.700 -0.203 0.000 1.062 132 T CA -0.129 61.871 62.100 -0.166 0.000 1.041 132 T CB 2.263 71.104 68.868 -0.045 0.000 1.417 132 T HN 0.647 nan 8.240 nan 0.000 0.510 133 K N 0.366 120.629 120.400 -0.229 0.000 1.980 133 K HA 0.116 4.436 4.320 -0.000 0.000 0.208 133 K C -0.410 176.098 176.600 -0.153 0.000 1.043 133 K CA 1.420 57.575 56.287 -0.219 0.000 0.938 133 K CB -0.713 31.643 32.500 -0.239 0.000 0.724 133 K HN 0.874 nan 8.250 nan 0.000 0.438 134 T N -0.023 114.462 114.554 -0.116 0.000 0.547 134 T HA -0.093 4.257 4.350 -0.000 0.000 0.773 134 T C 0.333 174.979 174.700 -0.090 0.000 0.992 134 T CA 0.293 62.342 62.100 -0.086 0.000 4.073 134 T CB -0.343 68.478 68.868 -0.078 0.000 2.301 134 T HN 0.100 nan 8.240 nan 0.000 0.397 135 V N 3.243 123.114 119.914 -0.071 0.000 3.573 135 V HA 0.301 4.421 4.120 -0.000 0.000 0.270 135 V C 0.867 176.922 176.094 -0.066 0.000 1.221 135 V CA 1.359 63.617 62.300 -0.071 0.000 1.163 135 V CB -0.795 30.995 31.823 -0.055 0.000 0.847 135 V HN 0.833 nan 8.190 nan 0.000 0.468 136 M N 0.000 119.562 119.600 -0.063 0.000 2.572 136 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 136 M CA 0.000 55.266 55.300 -0.056 0.000 0.988 136 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411