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 3nrz_1_J DATA FIRST_RESID 2 DATA SEQUENCE TADELVFFVN GKKVVEKNAD PETTLLAYLR RKLGLRGTKL GCGEGGCGAC DATA SEQUENCE TVMLSKYDRL QDKIIHFSAN ACLAPICTLH HVAVTTVEGI GSTKTRLHPV DATA SEQUENCE QERIAKSHGS QCGFCTPGIV MSMYTLLRNQ PEPTVEEIED AFQGNLCRCT DATA SEQUENCE GYRPILQGFR TFAK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.697 174.700 -0.005 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 2 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 3 A N 1.211 124.028 122.820 -0.004 0.000 2.324 3 A HA 0.748 5.068 4.320 -0.000 0.000 0.330 3 A C -0.040 177.537 177.584 -0.011 0.000 1.165 3 A CA -0.618 51.414 52.037 -0.008 0.000 0.813 3 A CB 0.800 19.799 19.000 -0.002 0.000 1.197 3 A HN 0.552 nan 8.150 nan 0.000 0.484 4 D N 1.181 121.564 120.400 -0.027 0.000 2.357 4 D HA 0.144 4.784 4.640 -0.000 0.000 0.242 4 D C -0.122 176.164 176.300 -0.023 0.000 1.153 4 D CA 0.388 54.365 54.000 -0.038 0.000 0.918 4 D CB 0.850 41.600 40.800 -0.084 0.000 1.181 4 D HN 0.567 nan 8.370 nan 0.000 0.435 5 E N 0.531 120.728 120.200 -0.005 0.000 2.338 5 E HA 0.196 4.546 4.350 -0.000 0.000 0.272 5 E C -0.432 176.204 176.600 0.060 0.000 1.029 5 E CA -0.556 55.866 56.400 0.036 0.000 0.872 5 E CB 1.196 30.933 29.700 0.061 0.000 1.015 5 E HN 0.124 nan 8.360 nan 0.000 0.417 6 L N 4.188 125.476 121.223 0.108 0.000 2.275 6 L HA 0.280 4.620 4.340 -0.000 0.000 0.288 6 L C -1.220 175.818 176.870 0.281 0.000 1.046 6 L CA -0.459 54.522 54.840 0.236 0.000 0.805 6 L CB 1.284 43.449 42.059 0.177 0.000 1.193 6 L HN 0.228 nan 8.230 nan 0.000 0.426 7 V N 6.980 127.128 119.914 0.390 0.000 2.444 7 V HA 0.584 4.704 4.120 -0.000 0.000 0.294 7 V C -0.341 175.855 176.094 0.170 0.000 1.022 7 V CA -0.429 61.939 62.300 0.113 0.000 0.850 7 V CB 0.875 32.751 31.823 0.089 0.000 0.992 7 V HN 0.728 nan 8.190 nan 0.000 0.426 8 F N 2.419 122.302 119.950 -0.112 0.000 2.726 8 F HA 0.894 5.421 4.527 -0.000 0.000 0.324 8 F C -1.637 174.054 175.800 -0.182 0.000 1.140 8 F CA -1.458 56.526 58.000 -0.027 0.000 0.964 8 F CB 1.533 40.531 39.000 -0.003 0.000 1.399 8 F HN 0.227 nan 8.300 nan 0.000 0.491 9 F N 0.955 120.960 119.950 0.090 0.000 2.508 9 F HA 0.720 5.247 4.527 -0.000 0.000 0.325 9 F C -0.670 175.175 175.800 0.074 0.000 1.090 9 F CA -1.149 56.844 58.000 -0.012 0.000 0.945 9 F CB 2.314 41.316 39.000 0.004 0.000 1.156 9 F HN 0.330 nan 8.300 nan 0.000 0.463 10 V N 3.344 123.344 119.914 0.144 0.000 2.443 10 V HA 0.292 4.412 4.120 -0.000 0.000 0.293 10 V C -0.506 175.652 176.094 0.108 0.000 1.021 10 V CA -1.328 61.059 62.300 0.146 0.000 0.848 10 V CB 1.373 33.272 31.823 0.126 0.000 0.998 10 V HN 0.828 nan 8.190 nan 0.000 0.424 11 N N 3.981 122.738 118.700 0.095 0.000 2.727 11 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 11 N C 1.204 176.761 175.510 0.079 0.000 1.048 11 N CA 1.621 54.706 53.050 0.058 0.000 0.714 11 N CB -1.050 37.452 38.487 0.025 0.000 0.959 11 N HN 1.591 nan 8.380 nan 0.000 0.544 12 G N -1.318 107.559 108.800 0.129 0.000 2.176 12 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.253 12 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.253 12 G C 0.017 175.073 174.900 0.261 0.000 0.979 12 G CA 0.836 46.023 45.100 0.144 0.000 0.641 12 G HN 0.693 nan 8.290 nan 0.000 0.530 13 K N 0.696 121.230 120.400 0.224 0.000 2.206 13 K HA 0.576 4.896 4.320 -0.000 0.000 0.264 13 K C 0.295 176.843 176.600 -0.087 0.000 0.967 13 K CA -0.854 55.498 56.287 0.110 0.000 0.844 13 K CB 0.789 33.301 32.500 0.020 0.000 1.099 13 K HN 0.105 nan 8.250 nan 0.000 0.441 14 K N 3.112 123.325 120.400 -0.312 0.000 2.379 14 K HA 0.143 4.463 4.320 -0.000 0.000 0.284 14 K C -1.129 175.118 176.600 -0.588 0.000 1.044 14 K CA -0.413 55.335 56.287 -0.899 0.000 0.974 14 K CB 0.697 32.766 32.500 -0.719 0.000 0.962 14 K HN 0.320 nan 8.250 nan 0.000 0.474 15 V N 5.441 124.906 119.914 -0.748 0.000 2.357 15 V HA 0.245 4.365 4.120 -0.000 0.000 0.284 15 V C -0.588 175.194 176.094 -0.521 0.000 1.018 15 V CA -0.920 61.001 62.300 -0.632 0.000 0.841 15 V CB 1.573 32.782 31.823 -1.024 0.000 0.991 15 V HN 0.482 nan 8.190 nan 0.000 0.437 16 V N 4.015 123.768 119.914 -0.269 0.000 2.334 16 V HA 0.426 4.546 4.120 -0.000 0.000 0.281 16 V C -0.165 175.906 176.094 -0.038 0.000 1.016 16 V CA -0.586 61.634 62.300 -0.133 0.000 0.832 16 V CB 1.587 33.359 31.823 -0.085 0.000 0.999 16 V HN 0.903 nan 8.190 nan 0.000 0.439 17 E N 3.948 124.160 120.200 0.020 0.000 2.081 17 E HA 0.354 4.704 4.350 -0.000 0.000 0.276 17 E C 0.606 177.253 176.600 0.079 0.000 0.950 17 E CA -0.168 56.292 56.400 0.101 0.000 0.776 17 E CB 1.326 31.125 29.700 0.165 0.000 1.094 17 E HN 0.517 nan 8.360 nan 0.000 0.402 18 K N 2.907 123.345 120.400 0.064 0.000 2.305 18 K HA 0.166 4.486 4.320 -0.000 0.000 0.199 18 K C 0.026 176.653 176.600 0.046 0.000 1.047 18 K CA 0.383 56.697 56.287 0.045 0.000 0.976 18 K CB 0.396 32.915 32.500 0.031 0.000 0.765 18 K HN 0.351 nan 8.250 nan 0.000 0.474 19 N N 0.925 119.663 118.700 0.063 0.000 2.642 19 N HA 0.148 4.888 4.740 -0.000 0.000 0.308 19 N C -1.240 174.315 175.510 0.076 0.000 1.914 19 N CA -0.087 52.998 53.050 0.057 0.000 0.893 19 N CB 1.488 40.005 38.487 0.050 0.000 1.322 19 N HN 0.017 nan 8.380 nan 0.000 0.490 20 A N 0.676 123.540 122.820 0.075 0.000 2.492 20 A HA 0.061 4.381 4.320 -0.000 0.000 0.254 20 A C 0.236 177.853 177.584 0.056 0.000 1.091 20 A CA 0.214 52.300 52.037 0.080 0.000 0.768 20 A CB 0.402 19.434 19.000 0.053 0.000 1.028 20 A HN 0.217 nan 8.150 nan 0.000 0.498 21 D N 3.268 123.708 120.400 0.068 0.000 2.274 21 D HA 0.326 4.966 4.640 -0.000 0.000 0.239 21 D C -1.733 174.587 176.300 0.032 0.000 1.104 21 D CA -1.761 52.267 54.000 0.046 0.000 0.840 21 D CB 1.579 42.411 40.800 0.054 0.000 1.100 21 D HN 0.155 nan 8.370 nan 0.000 0.477 22 P HA -0.123 nan 4.420 nan 0.000 0.218 22 P C 0.580 177.884 177.300 0.007 0.000 1.146 22 P CA 1.075 64.176 63.100 0.003 0.000 0.813 22 P CB 0.340 32.039 31.700 -0.001 0.000 0.778 23 E N -1.606 118.605 120.200 0.017 0.000 2.435 23 E HA 0.004 4.354 4.350 -0.000 0.000 0.195 23 E C 0.151 176.768 176.600 0.029 0.000 1.029 23 E CA 0.411 56.823 56.400 0.020 0.000 0.865 23 E CB -0.323 29.390 29.700 0.021 0.000 0.833 23 E HN 0.234 nan 8.360 nan 0.000 0.510 24 T N 2.411 116.990 114.554 0.041 0.000 2.834 24 T HA 0.081 4.431 4.350 -0.000 0.000 0.298 24 T C 0.391 175.118 174.700 0.046 0.000 0.966 24 T CA -0.130 62.011 62.100 0.068 0.000 1.141 24 T CB 0.933 69.877 68.868 0.126 0.000 0.905 24 T HN 0.149 nan 8.240 nan 0.000 0.535 25 T N 1.610 116.196 114.554 0.054 0.000 2.899 25 T HA 0.300 4.650 4.350 -0.000 0.000 0.284 25 T C 1.391 176.123 174.700 0.054 0.000 1.004 25 T CA -1.015 61.105 62.100 0.034 0.000 1.043 25 T CB 0.760 69.649 68.868 0.036 0.000 1.013 25 T HN 0.261 nan 8.240 nan 0.000 0.518 26 L N 1.621 122.849 121.223 0.007 0.000 2.042 26 L HA 0.026 4.366 4.340 -0.000 0.000 0.210 26 L C 2.188 179.115 176.870 0.095 0.000 1.076 26 L CA 1.631 56.480 54.840 0.015 0.000 0.749 26 L CB -1.365 40.665 42.059 -0.047 0.000 0.893 26 L HN 0.790 nan 8.230 nan 0.000 0.432 27 L N -0.127 121.135 121.223 0.064 0.000 2.042 27 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 27 L C 2.507 179.426 176.870 0.080 0.000 1.076 27 L CA 2.138 57.016 54.840 0.064 0.000 0.749 27 L CB -1.114 40.971 42.059 0.043 0.000 0.893 27 L HN 0.302 nan 8.230 nan 0.000 0.432 28 A N -1.629 121.243 122.820 0.088 0.000 1.902 28 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 28 A C 2.296 179.940 177.584 0.100 0.000 1.181 28 A CA 1.848 53.934 52.037 0.081 0.000 0.623 28 A CB -1.181 17.865 19.000 0.077 0.000 0.818 28 A HN 0.598 nan 8.150 nan 0.000 0.443 29 Y N 0.294 120.620 120.300 0.044 0.000 2.145 29 Y HA -0.169 4.381 4.550 0.000 0.000 0.286 29 Y C 2.128 178.072 175.900 0.073 0.000 1.145 29 Y CA 1.963 60.106 58.100 0.073 0.000 1.148 29 Y CB -0.203 38.326 38.460 0.114 0.000 0.981 29 Y HN 0.230 nan 8.280 nan 0.000 0.507 30 L N -0.517 120.855 121.223 0.247 0.000 2.017 30 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 30 L C 2.570 179.471 176.870 0.051 0.000 1.073 30 L CA 1.662 56.597 54.840 0.158 0.000 0.745 30 L CB -0.515 41.620 42.059 0.127 0.000 0.894 30 L HN 0.136 nan 8.230 nan 0.000 0.432 31 R N -0.370 120.152 120.500 0.037 0.000 2.062 31 R HA -0.051 4.289 4.340 -0.000 0.000 0.229 31 R C 2.206 178.496 176.300 -0.017 0.000 1.128 31 R CA 1.146 57.252 56.100 0.011 0.000 0.960 31 R CB -0.093 30.219 30.300 0.020 0.000 0.855 31 R HN 0.328 nan 8.270 nan 0.000 0.432 32 R N -0.464 120.013 120.500 -0.038 0.000 2.335 32 R HA 0.133 4.473 4.340 -0.000 0.000 0.210 32 R C 1.893 178.117 176.300 -0.127 0.000 0.892 32 R CA 0.056 56.120 56.100 -0.060 0.000 1.048 32 R CB 0.464 30.743 30.300 -0.034 0.000 1.067 32 R HN -0.042 nan 8.270 nan 0.000 0.524 33 K N 0.928 121.189 120.400 -0.231 0.000 2.273 33 K HA 0.166 4.486 4.320 -0.000 0.000 0.206 33 K C 1.626 178.079 176.600 -0.245 0.000 1.072 33 K CA 0.562 56.638 56.287 -0.351 0.000 0.953 33 K CB 0.426 32.423 32.500 -0.838 0.000 1.043 33 K HN 0.073 nan 8.250 nan 0.000 0.477 34 L N 0.197 121.305 121.223 -0.192 0.000 2.446 34 L HA 0.154 4.494 4.340 -0.000 0.000 0.219 34 L C 0.957 177.803 176.870 -0.039 0.000 1.116 34 L CA 0.648 55.445 54.840 -0.072 0.000 0.844 34 L CB -0.060 42.015 42.059 0.027 0.000 0.970 34 L HN 0.476 nan 8.230 nan 0.000 0.457 35 G N 1.361 110.137 108.800 -0.041 0.000 2.221 35 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.265 35 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.265 35 G C 0.070 174.965 174.900 -0.008 0.000 1.041 35 G CA -0.114 44.972 45.100 -0.023 0.000 0.807 35 G HN 0.264 nan 8.290 nan 0.000 0.502 36 L N -0.276 120.948 121.223 0.002 0.000 2.314 36 L HA 0.447 4.787 4.340 -0.000 0.000 0.275 36 L C 1.522 178.393 176.870 0.001 0.000 1.068 36 L CA -0.663 54.181 54.840 0.006 0.000 0.894 36 L CB 0.903 42.975 42.059 0.020 0.000 1.275 36 L HN 0.132 nan 8.230 nan 0.000 0.432 37 R N 1.102 121.599 120.500 -0.006 0.000 2.359 37 R HA 0.095 4.435 4.340 -0.000 0.000 0.231 37 R C 2.007 178.287 176.300 -0.032 0.000 0.913 37 R CA 0.305 56.400 56.100 -0.009 0.000 1.075 37 R CB 0.386 30.689 30.300 0.004 0.000 1.087 37 R HN 0.754 nan 8.270 nan 0.000 0.515 38 G N 0.313 109.091 108.800 -0.037 0.000 2.422 38 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 38 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 38 G C 0.506 175.347 174.900 -0.098 0.000 1.146 38 G CA 0.588 45.651 45.100 -0.062 0.000 0.769 38 G HN 0.202 nan 8.290 nan 0.000 0.547 39 T N 2.263 116.773 114.554 -0.074 0.000 2.814 39 T HA 0.432 4.782 4.350 -0.000 0.000 0.297 39 T C -0.111 174.521 174.700 -0.113 0.000 0.956 39 T CA -0.134 61.916 62.100 -0.083 0.000 1.123 39 T CB 1.440 70.287 68.868 -0.034 0.000 0.902 39 T HN -0.022 nan 8.240 nan 0.000 0.528 40 K N 2.244 122.533 120.400 -0.185 0.000 2.203 40 K HA 0.461 4.780 4.320 -0.000 0.000 0.251 40 K C -0.587 175.963 176.600 -0.082 0.000 0.944 40 K CA -1.129 55.002 56.287 -0.259 0.000 0.829 40 K CB 2.209 34.222 32.500 -0.813 0.000 1.125 40 K HN 0.406 nan 8.250 nan 0.000 0.430 41 L N 1.280 122.529 121.223 0.044 0.000 2.278 41 L HA 0.372 4.712 4.340 -0.000 0.000 0.287 41 L C 0.806 177.818 176.870 0.237 0.000 1.072 41 L CA 0.655 55.565 54.840 0.117 0.000 0.819 41 L CB 0.795 42.923 42.059 0.116 0.000 1.176 41 L HN 0.851 nan 8.230 nan 0.000 0.435 42 G N 2.354 111.268 108.800 0.190 0.000 2.833 42 G HA2 0.098 4.058 3.960 -0.000 0.000 0.214 42 G HA3 0.098 4.058 3.960 -0.000 0.000 0.214 42 G C 0.755 175.736 174.900 0.135 0.000 1.075 42 G CA 0.661 45.900 45.100 0.233 0.000 0.799 42 G HN 0.880 nan 8.290 nan 0.000 0.541 43 C N -3.982 115.378 119.300 0.101 0.000 4.638 43 C HA 0.529 4.989 4.460 -0.000 0.000 0.525 43 C C 1.962 176.987 174.990 0.059 0.000 1.131 43 C CA 0.677 59.738 59.018 0.073 0.000 2.519 43 C CB 0.144 27.924 27.740 0.068 0.000 3.429 43 C HN 1.473 nan 8.230 nan 0.000 0.430 44 G N 2.707 111.542 108.800 0.059 0.000 2.153 44 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.252 44 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.252 44 G C 0.179 175.103 174.900 0.040 0.000 0.994 44 G CA 1.184 46.313 45.100 0.047 0.000 0.698 44 G HN 1.194 nan 8.290 nan 0.000 0.521 45 E N -1.891 118.334 120.200 0.042 0.000 2.810 45 E HA 0.453 4.803 4.350 -0.000 0.000 0.214 45 E C 1.431 178.053 176.600 0.037 0.000 0.980 45 E CA 0.213 56.635 56.400 0.036 0.000 1.159 45 E CB 0.331 30.051 29.700 0.033 0.000 1.047 45 E HN 1.490 nan 8.360 nan 0.000 0.484 46 G N 0.571 109.396 108.800 0.042 0.000 2.179 46 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 46 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 46 G C 0.918 175.847 174.900 0.048 0.000 0.977 46 G CA 0.087 45.212 45.100 0.043 0.000 0.641 46 G HN 0.567 nan 8.290 nan 0.000 0.533 47 G N -0.536 108.295 108.800 0.052 0.000 2.744 47 G HA2 0.236 4.196 3.960 -0.000 0.000 0.211 47 G HA3 0.236 4.196 3.960 -0.000 0.000 0.211 47 G C 1.764 176.708 174.900 0.073 0.000 1.146 47 G CA 1.949 47.084 45.100 0.057 0.000 0.787 47 G HN 1.511 nan 8.290 nan 0.000 0.534 48 C N -2.193 117.155 119.300 0.080 0.000 2.935 48 C HA 0.566 5.026 4.460 -0.000 0.000 0.308 48 C C 2.260 177.313 174.990 0.104 0.000 1.263 48 C CA 0.643 59.721 59.018 0.099 0.000 1.738 48 C CB -0.064 27.739 27.740 0.105 0.000 2.237 48 C HN 1.059 nan 8.230 nan 0.000 0.600 49 G N 1.078 109.930 108.800 0.087 0.000 2.168 49 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.263 49 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.263 49 G C 1.274 176.213 174.900 0.066 0.000 0.977 49 G CA 0.864 46.014 45.100 0.085 0.000 0.659 49 G HN 1.512 nan 8.290 nan 0.000 0.533 50 A N -0.245 122.608 122.820 0.054 0.000 2.076 50 A HA 0.062 4.382 4.320 -0.000 0.000 0.220 50 A C 2.507 180.064 177.584 -0.046 0.000 1.160 50 A CA 2.418 54.451 52.037 -0.006 0.000 0.653 50 A CB -0.856 18.142 19.000 -0.003 0.000 0.801 50 A HN 1.852 nan 8.150 nan 0.000 0.455 51 C N -1.986 117.310 119.300 -0.006 0.000 2.693 51 C HA 0.366 4.826 4.460 -0.000 0.000 0.286 51 C C 0.800 175.791 174.990 0.002 0.000 1.277 51 C CA -0.430 58.582 59.018 -0.010 0.000 1.705 51 C CB -2.107 25.640 27.740 0.012 0.000 1.879 51 C HN 0.321 nan 8.230 nan 0.000 0.607 52 T N 2.979 117.541 114.554 0.013 0.000 2.871 52 T HA 0.390 4.740 4.350 -0.000 0.000 0.296 52 T C 0.370 175.069 174.700 -0.000 0.000 0.998 52 T CA 0.794 62.907 62.100 0.021 0.000 1.162 52 T CB 0.541 69.438 68.868 0.047 0.000 0.947 52 T HN 0.860 nan 8.240 nan 0.000 0.536 53 V N 1.538 121.446 119.914 -0.010 0.000 3.126 53 V HA 0.748 4.868 4.120 -0.000 0.000 0.314 53 V C -0.464 175.602 176.094 -0.048 0.000 1.138 53 V CA -1.489 60.793 62.300 -0.029 0.000 1.034 53 V CB 2.294 34.100 31.823 -0.028 0.000 1.075 53 V HN 0.847 nan 8.190 nan 0.000 0.442 54 M N 2.264 121.831 119.600 -0.055 0.000 2.336 54 M HA 0.633 5.113 4.480 -0.000 0.000 0.342 54 M C -1.639 174.558 176.300 -0.172 0.000 1.128 54 M CA -0.635 54.612 55.300 -0.088 0.000 1.016 54 M CB 1.348 33.961 32.600 0.021 0.000 1.665 54 M HN 0.735 nan 8.290 nan 0.000 0.445 55 L N 2.985 123.956 121.223 -0.421 0.000 2.334 55 L HA 0.617 4.957 4.340 -0.000 0.000 0.276 55 L C -0.553 176.040 176.870 -0.461 0.000 1.014 55 L CA -0.620 53.916 54.840 -0.507 0.000 0.815 55 L CB 2.202 43.774 42.059 -0.812 0.000 1.268 55 L HN 0.682 nan 8.230 nan 0.000 0.428 56 S N 1.745 117.339 115.700 -0.177 0.000 2.538 56 S HA 0.679 5.149 4.470 -0.000 0.000 0.288 56 S C -1.097 173.491 174.600 -0.021 0.000 1.108 56 S CA -0.912 57.243 58.200 -0.076 0.000 0.971 56 S CB 2.153 65.393 63.200 0.066 0.000 1.041 56 S HN 0.638 nan 8.310 nan 0.000 0.483 57 K N 0.650 121.051 120.400 0.002 0.000 2.536 57 K HA 0.439 4.759 4.320 -0.000 0.000 0.269 57 K C -1.737 174.890 176.600 0.046 0.000 0.965 57 K CA -1.007 55.320 56.287 0.066 0.000 0.860 57 K CB 1.128 33.709 32.500 0.135 0.000 1.423 57 K HN 0.514 nan 8.250 nan 0.000 0.438 58 Y N 2.049 122.335 120.300 -0.024 0.000 2.480 58 Y HA 0.116 4.666 4.550 -0.000 0.000 0.341 58 Y C -0.567 175.330 175.900 -0.006 0.000 1.031 58 Y CA -0.025 58.057 58.100 -0.030 0.000 1.295 58 Y CB 0.713 39.155 38.460 -0.029 0.000 1.162 58 Y HN 0.727 nan 8.280 nan 0.000 0.523 59 D N 6.122 126.195 120.400 -0.545 0.000 2.411 59 D HA 0.142 4.782 4.640 -0.000 0.000 0.225 59 D C 0.879 176.831 176.300 -0.579 0.000 1.156 59 D CA -0.200 53.560 54.000 -0.400 0.000 0.874 59 D CB 0.655 41.299 40.800 -0.261 0.000 1.034 59 D HN 0.583 nan 8.370 nan 0.000 0.502 60 R N 2.795 123.106 120.500 -0.315 0.000 2.170 60 R HA -0.141 4.198 4.340 -0.000 0.000 0.242 60 R C 1.403 177.632 176.300 -0.117 0.000 1.145 60 R CA 0.561 56.583 56.100 -0.130 0.000 0.984 60 R CB -0.383 29.950 30.300 0.054 0.000 0.869 60 R HN 0.479 nan 8.270 nan 0.000 0.455 61 L N 0.838 121.982 121.223 -0.131 0.000 2.056 61 L HA -0.044 4.296 4.340 -0.000 0.000 0.202 61 L C 1.466 178.272 176.870 -0.107 0.000 1.086 61 L CA 1.697 56.482 54.840 -0.092 0.000 0.758 61 L CB -0.442 41.570 42.059 -0.077 0.000 0.912 61 L HN -0.040 nan 8.230 nan 0.000 0.446 62 Q N 0.412 120.132 119.800 -0.135 0.000 2.329 62 Q HA -0.052 4.288 4.340 -0.000 0.000 0.208 62 Q C 0.793 176.705 176.000 -0.147 0.000 0.934 62 Q CA 0.804 56.536 55.803 -0.118 0.000 0.951 62 Q CB -0.631 28.043 28.738 -0.105 0.000 1.017 62 Q HN 0.650 nan 8.270 nan 0.000 0.490 63 D N 0.348 120.626 120.400 -0.205 0.000 4.082 63 D HA -0.267 4.373 4.640 -0.000 0.000 0.219 63 D C -0.312 175.712 176.300 -0.459 0.000 1.343 63 D CA 1.908 55.751 54.000 -0.262 0.000 2.348 63 D CB -0.595 40.168 40.800 -0.062 0.000 1.236 63 D HN 0.337 nan 8.370 nan 0.000 0.406 64 K N 0.884 121.137 120.400 -0.245 0.000 2.285 64 K HA 0.280 4.600 4.320 -0.000 0.000 0.255 64 K C 0.541 177.014 176.600 -0.211 0.000 1.000 64 K CA 0.037 56.229 56.287 -0.159 0.000 0.887 64 K CB 0.348 32.791 32.500 -0.095 0.000 0.997 64 K HN 0.268 nan 8.250 nan 0.000 0.510 65 I N 3.018 123.533 120.570 -0.091 0.000 2.452 65 I HA 0.053 4.223 4.170 -0.000 0.000 0.287 65 I C 0.445 176.393 176.117 -0.282 0.000 1.079 65 I CA -0.077 61.136 61.300 -0.146 0.000 1.387 65 I CB -0.043 37.893 38.000 -0.107 0.000 1.404 65 I HN 0.410 nan 8.210 nan 0.000 0.522 66 I N 3.834 124.239 120.570 -0.275 0.000 2.525 66 I HA 0.510 4.680 4.170 -0.000 0.000 0.301 66 I C -0.615 175.307 176.117 -0.324 0.000 0.992 66 I CA -0.520 60.650 61.300 -0.216 0.000 1.162 66 I CB 1.505 39.487 38.000 -0.031 0.000 1.332 66 I HN 0.419 nan 8.210 nan 0.000 0.458 67 H N 5.755 124.887 119.070 0.103 0.000 2.609 67 H HA 0.582 5.138 4.556 -0.000 0.000 0.344 67 H C -1.242 174.168 175.328 0.136 0.000 1.040 67 H CA -0.389 55.681 56.048 0.037 0.000 1.216 67 H CB 1.780 31.518 29.762 -0.040 0.000 1.529 67 H HN 0.735 nan 8.280 nan 0.000 0.519 68 F N -0.339 119.654 119.950 0.071 0.000 2.662 68 F HA 0.547 5.074 4.527 0.000 0.000 0.312 68 F C -0.313 175.500 175.800 0.023 0.000 1.113 68 F CA -1.266 56.747 58.000 0.021 0.000 0.951 68 F CB 1.180 40.176 39.000 -0.007 0.000 1.344 68 F HN 0.348 nan 8.300 nan 0.000 0.462 69 S N 1.352 117.140 115.700 0.148 0.000 2.610 69 S HA 0.926 5.395 4.470 -0.000 0.000 0.273 69 S C -0.538 174.143 174.600 0.136 0.000 1.274 69 S CA 0.062 58.296 58.200 0.057 0.000 1.023 69 S CB 1.334 64.559 63.200 0.042 0.000 0.962 69 S HN 1.725 nan 8.310 nan 0.000 0.523 70 A N 1.811 124.666 122.820 0.059 0.000 2.604 70 A HA 0.624 4.944 4.320 -0.000 0.000 0.295 70 A C -1.187 176.425 177.584 0.047 0.000 1.067 70 A CA -1.064 51.026 52.037 0.089 0.000 0.683 70 A CB 0.969 20.030 19.000 0.102 0.000 1.281 70 A HN 0.778 nan 8.150 nan 0.000 0.407 71 N N 1.477 120.208 118.700 0.052 0.000 2.406 71 N HA 0.336 5.076 4.740 -0.000 0.000 0.251 71 N C 1.145 176.671 175.510 0.027 0.000 1.069 71 N CA 0.584 53.657 53.050 0.038 0.000 0.947 71 N CB 1.667 40.179 38.487 0.043 0.000 1.111 71 N HN 0.780 nan 8.380 nan 0.000 0.497 72 A N 1.752 124.582 122.820 0.017 0.000 2.070 72 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 72 A C 2.225 179.821 177.584 0.020 0.000 1.159 72 A CA 1.193 53.237 52.037 0.012 0.000 0.656 72 A CB -0.590 18.418 19.000 0.014 0.000 0.800 72 A HN 0.872 nan 8.150 nan 0.000 0.453 73 C N -2.339 116.977 119.300 0.026 0.000 2.456 73 C HA 0.307 4.767 4.460 -0.000 0.000 0.279 73 C C 1.936 176.942 174.990 0.027 0.000 1.427 73 C CA 0.648 59.685 59.018 0.031 0.000 1.778 73 C CB -1.357 26.405 27.740 0.037 0.000 1.842 73 C HN 0.449 nan 8.230 nan 0.000 0.531 74 L N 0.567 121.804 121.223 0.024 0.000 2.731 74 L HA 0.364 4.704 4.340 -0.000 0.000 0.240 74 L C 1.480 178.357 176.870 0.011 0.000 1.120 74 L CA 0.184 55.035 54.840 0.020 0.000 0.913 74 L CB -0.144 41.930 42.059 0.024 0.000 1.213 74 L HN 0.235 nan 8.230 nan 0.000 0.515 75 A N 1.643 124.466 122.820 0.004 0.000 2.350 75 A HA 0.455 4.775 4.320 -0.000 0.000 0.293 75 A C -2.364 175.197 177.584 -0.039 0.000 1.231 75 A CA -1.158 50.870 52.037 -0.015 0.000 0.883 75 A CB -0.438 18.547 19.000 -0.025 0.000 1.133 75 A HN -0.097 nan 8.150 nan 0.000 0.533 76 P HA 0.065 nan 4.420 nan 0.000 0.267 76 P C 1.191 178.419 177.300 -0.120 0.000 1.205 76 P CA -0.193 62.873 63.100 -0.055 0.000 0.765 76 P CB 0.449 32.125 31.700 -0.039 0.000 0.828 77 I N 0.180 120.654 120.570 -0.160 0.000 2.423 77 I HA -0.232 3.938 4.170 -0.000 0.000 0.254 77 I C 1.198 177.151 176.117 -0.274 0.000 1.151 77 I CA 1.468 62.567 61.300 -0.334 0.000 1.421 77 I CB -0.966 36.794 38.000 -0.401 0.000 1.079 77 I HN 0.170 nan 8.210 nan 0.000 0.431 78 C N 1.977 121.194 119.300 -0.138 0.000 2.449 78 C HA -0.062 4.398 4.460 -0.000 0.000 0.283 78 C C 2.874 177.823 174.990 -0.068 0.000 1.453 78 C CA 1.472 60.439 59.018 -0.084 0.000 1.779 78 C CB -1.757 25.951 27.740 -0.052 0.000 1.779 78 C HN 0.728 nan 8.230 nan 0.000 0.546 79 T N -2.172 112.334 114.554 -0.080 0.000 3.113 79 T HA 0.150 4.500 4.350 -0.000 0.000 0.256 79 T C 1.036 175.714 174.700 -0.036 0.000 1.131 79 T CA 0.712 62.787 62.100 -0.042 0.000 1.074 79 T CB -0.275 68.576 68.868 -0.028 0.000 0.944 79 T HN 0.506 nan 8.240 nan 0.000 0.516 80 L N 0.342 121.499 121.223 -0.110 0.000 2.700 80 L HA 0.358 4.698 4.340 -0.000 0.000 0.234 80 L C 0.617 177.498 176.870 0.019 0.000 1.156 80 L CA -0.634 54.125 54.840 -0.136 0.000 0.946 80 L CB -0.572 41.202 42.059 -0.475 0.000 1.216 80 L HN 0.286 nan 8.230 nan 0.000 0.493 81 H N 0.906 119.964 119.070 -0.020 0.000 3.157 81 H HA -0.072 4.484 4.556 -0.000 0.000 0.299 81 H C 0.348 175.755 175.328 0.132 0.000 0.961 81 H CA 0.672 56.736 56.048 0.027 0.000 1.428 81 H CB 0.027 29.723 29.762 -0.110 0.000 1.459 81 H HN 0.145 nan 8.280 nan 0.000 0.566 82 H N 0.708 119.671 119.070 -0.178 0.000 2.899 82 H HA -0.164 4.392 4.556 -0.000 0.000 0.282 82 H C -0.707 174.678 175.328 0.094 0.000 1.198 82 H CA 0.753 56.779 56.048 -0.037 0.000 1.140 82 H CB -2.114 27.603 29.762 -0.075 0.000 1.317 82 H HN 0.244 nan 8.280 nan 0.000 0.375 83 V N -0.610 119.457 119.914 0.254 0.000 2.667 83 V HA 0.793 4.913 4.120 -0.000 0.000 0.308 83 V C 0.701 176.937 176.094 0.238 0.000 1.048 83 V CA -0.432 61.977 62.300 0.182 0.000 0.928 83 V CB 2.162 34.048 31.823 0.104 0.000 1.004 83 V HN 0.512 nan 8.190 nan 0.000 0.444 84 A N 3.839 126.750 122.820 0.152 0.000 2.276 84 A HA 0.758 5.078 4.320 -0.000 0.000 0.316 84 A C -0.590 177.064 177.584 0.117 0.000 1.229 84 A CA -0.434 51.707 52.037 0.174 0.000 0.851 84 A CB 0.901 19.948 19.000 0.078 0.000 1.165 84 A HN 0.650 nan 8.150 nan 0.000 0.513 85 V N 2.537 122.553 119.914 0.169 0.000 2.472 85 V HA 0.532 4.652 4.120 -0.000 0.000 0.290 85 V C 0.249 176.388 176.094 0.074 0.000 1.037 85 V CA -0.198 62.161 62.300 0.098 0.000 0.908 85 V CB 1.605 33.518 31.823 0.150 0.000 0.985 85 V HN 0.913 nan 8.190 nan 0.000 0.454 86 T N 3.302 117.868 114.554 0.020 0.000 2.812 86 T HA 0.587 4.937 4.350 -0.000 0.000 0.282 86 T C 0.139 174.808 174.700 -0.052 0.000 0.990 86 T CA -0.500 61.591 62.100 -0.015 0.000 0.960 86 T CB 1.569 70.424 68.868 -0.022 0.000 0.948 86 T HN 0.934 nan 8.240 nan 0.000 0.438 87 T N -0.907 113.609 114.554 -0.063 0.000 2.919 87 T HA 0.472 4.822 4.350 -0.000 0.000 0.282 87 T C 1.520 176.140 174.700 -0.134 0.000 1.020 87 T CA -0.613 61.442 62.100 -0.075 0.000 0.994 87 T CB 1.035 69.883 68.868 -0.033 0.000 1.180 87 T HN 0.187 nan 8.240 nan 0.000 0.566 88 V N 1.513 121.358 119.914 -0.114 0.000 2.380 88 V HA -0.164 3.956 4.120 -0.000 0.000 0.251 88 V C 2.626 178.651 176.094 -0.116 0.000 1.063 88 V CA 2.612 64.835 62.300 -0.129 0.000 1.055 88 V CB -1.035 30.739 31.823 -0.082 0.000 0.657 88 V HN 0.956 nan 8.190 nan 0.000 0.455 89 E N 0.085 120.238 120.200 -0.078 0.000 2.347 89 E HA -0.055 4.295 4.350 -0.000 0.000 0.196 89 E C 2.054 178.615 176.600 -0.065 0.000 1.008 89 E CA 1.182 57.548 56.400 -0.056 0.000 0.852 89 E CB -0.714 28.967 29.700 -0.031 0.000 0.783 89 E HN 0.629 nan 8.360 nan 0.000 0.505 90 G N 2.091 110.834 108.800 -0.096 0.000 2.744 90 G HA2 0.027 3.987 3.960 -0.000 0.000 0.211 90 G HA3 0.027 3.987 3.960 -0.000 0.000 0.211 90 G C 1.615 176.427 174.900 -0.147 0.000 1.143 90 G CA 0.551 45.592 45.100 -0.098 0.000 0.788 90 G HN 0.456 nan 8.290 nan 0.000 0.534 91 I N -3.733 116.707 120.570 -0.216 0.000 4.187 91 I HA 0.600 4.769 4.170 -0.000 0.000 0.326 91 I C 0.672 176.763 176.117 -0.042 0.000 1.302 91 I CA 0.194 61.337 61.300 -0.261 0.000 1.196 91 I CB 0.925 38.486 38.000 -0.732 0.000 1.095 91 I HN 0.064 nan 8.210 nan 0.000 0.411 92 G N 0.751 109.534 108.800 -0.029 0.000 2.340 92 G HA2 0.413 4.373 3.960 -0.000 0.000 0.300 92 G HA3 0.413 4.373 3.960 -0.000 0.000 0.300 92 G C -1.413 173.493 174.900 0.010 0.000 1.488 92 G CA 0.031 45.148 45.100 0.028 0.000 0.878 92 G HN 0.496 nan 8.290 nan 0.000 0.618 93 S N -1.771 113.940 115.700 0.019 0.000 2.596 93 S HA 0.697 5.167 4.470 -0.000 0.000 0.270 93 S C 1.191 175.802 174.600 0.018 0.000 1.155 93 S CA 0.944 59.151 58.200 0.013 0.000 0.827 93 S CB 1.268 64.471 63.200 0.004 0.000 1.130 93 S HN 2.106 nan 8.310 nan 0.000 0.467 94 T N -0.171 114.393 114.554 0.015 0.000 3.007 94 T HA 0.073 4.423 4.350 -0.000 0.000 0.270 94 T C 1.199 175.906 174.700 0.012 0.000 1.107 94 T CA 0.887 62.996 62.100 0.015 0.000 1.118 94 T CB -0.499 68.377 68.868 0.013 0.000 0.889 94 T HN 0.675 nan 8.240 nan 0.000 0.506 95 K N 0.975 121.382 120.400 0.010 0.000 2.243 95 K HA 0.050 4.370 4.320 -0.000 0.000 0.201 95 K C 2.301 178.906 176.600 0.009 0.000 1.051 95 K CA 1.428 57.720 56.287 0.008 0.000 0.970 95 K CB 0.051 32.555 32.500 0.006 0.000 0.755 95 K HN 0.662 nan 8.250 nan 0.000 0.465 96 T N -1.628 112.932 114.554 0.011 0.000 3.422 96 T HA 0.260 4.610 4.350 -0.000 0.000 0.192 96 T C 0.317 175.026 174.700 0.015 0.000 0.857 96 T CA -0.631 61.476 62.100 0.012 0.000 1.400 96 T CB 0.227 69.102 68.868 0.013 0.000 1.864 96 T HN -0.120 nan 8.240 nan 0.000 0.415 97 R N 0.193 120.704 120.500 0.020 0.000 2.651 97 R HA 0.588 4.928 4.340 -0.000 0.000 0.278 97 R C -1.214 175.109 176.300 0.038 0.000 1.010 97 R CA -0.724 55.391 56.100 0.023 0.000 0.896 97 R CB 2.212 32.523 30.300 0.019 0.000 1.211 97 R HN 0.348 nan 8.270 nan 0.000 0.456 98 L N 2.605 123.854 121.223 0.044 0.000 2.439 98 L HA 0.176 4.516 4.340 -0.000 0.000 0.269 98 L C 0.920 177.851 176.870 0.101 0.000 1.179 98 L CA -0.285 54.599 54.840 0.073 0.000 0.828 98 L CB 0.308 42.409 42.059 0.071 0.000 1.106 98 L HN 0.439 nan 8.230 nan 0.000 0.467 99 H N 4.306 123.406 119.070 0.051 0.000 2.790 99 H HA 0.041 4.597 4.556 -0.000 0.000 0.358 99 H C -1.805 173.607 175.328 0.141 0.000 1.103 99 H CA -1.236 54.864 56.048 0.087 0.000 1.426 99 H CB 1.676 31.482 29.762 0.072 0.000 1.424 99 H HN 0.350 nan 8.280 nan 0.000 0.599 100 P HA -0.216 nan 4.420 nan 0.000 0.217 100 P C 1.705 179.323 177.300 0.529 0.000 1.151 100 P CA 1.140 64.366 63.100 0.210 0.000 0.849 100 P CB 0.267 32.082 31.700 0.192 0.000 0.787 101 V N -0.449 119.905 119.914 0.732 0.000 2.287 101 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 101 V C 2.441 178.833 176.094 0.497 0.000 1.053 101 V CA 1.989 64.645 62.300 0.592 0.000 1.027 101 V CB -1.321 30.652 31.823 0.250 0.000 0.646 101 V HN 0.215 nan 8.190 nan 0.000 0.447 102 Q N -0.418 119.590 119.800 0.348 0.000 2.084 102 Q HA -0.243 4.097 4.340 -0.000 0.000 0.202 102 Q C 2.373 178.481 176.000 0.181 0.000 0.978 102 Q CA 1.768 57.705 55.803 0.223 0.000 0.844 102 Q CB -0.247 28.580 28.738 0.149 0.000 0.898 102 Q HN 0.700 nan 8.270 nan 0.000 0.426 103 E N 0.834 121.140 120.200 0.178 0.000 2.077 103 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 103 E C 2.067 178.718 176.600 0.085 0.000 0.989 103 E CA 0.875 57.337 56.400 0.103 0.000 0.800 103 E CB 0.154 29.904 29.700 0.083 0.000 0.746 103 E HN 0.052 nan 8.360 nan 0.000 0.452 104 R N 0.642 121.240 120.500 0.165 0.000 2.073 104 R HA 0.003 4.343 4.340 -0.000 0.000 0.229 104 R C 2.347 178.650 176.300 0.005 0.000 1.120 104 R CA 0.940 57.101 56.100 0.101 0.000 0.967 104 R CB -0.457 29.959 30.300 0.195 0.000 0.862 104 R HN 0.296 nan 8.270 nan 0.000 0.436 105 I N -0.222 120.385 120.570 0.063 0.000 2.315 105 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 105 I C 1.782 177.837 176.117 -0.103 0.000 1.117 105 I CA 1.429 62.649 61.300 -0.133 0.000 1.404 105 I CB -0.118 37.857 38.000 -0.043 0.000 1.071 105 I HN 0.277 nan 8.210 nan 0.000 0.419 106 A N 0.729 123.525 122.820 -0.040 0.000 1.855 106 A HA -0.203 4.117 4.320 -0.000 0.000 0.215 106 A C 2.286 179.775 177.584 -0.159 0.000 1.191 106 A CA 1.625 53.623 52.037 -0.065 0.000 0.613 106 A CB -0.486 18.502 19.000 -0.020 0.000 0.829 106 A HN 0.389 nan 8.150 nan 0.000 0.442 107 K N 0.131 120.433 120.400 -0.163 0.000 2.288 107 K HA 0.025 4.345 4.320 -0.000 0.000 0.201 107 K C 1.560 177.891 176.600 -0.449 0.000 1.048 107 K CA 1.137 57.270 56.287 -0.256 0.000 0.956 107 K CB -0.041 32.373 32.500 -0.143 0.000 0.746 107 K HN 0.341 nan 8.250 nan 0.000 0.461 108 S N 0.132 115.633 115.700 -0.332 0.000 2.593 108 S HA 0.008 4.478 4.470 -0.000 0.000 0.217 108 S C -0.375 174.094 174.600 -0.218 0.000 0.966 108 S CA -0.053 57.985 58.200 -0.270 0.000 0.914 108 S CB -0.196 62.893 63.200 -0.184 0.000 0.776 108 S HN 0.319 nan 8.310 nan 0.000 0.523 109 H N -1.379 117.649 119.070 -0.070 0.000 2.862 109 H HA -0.146 4.410 4.556 -0.000 0.000 0.290 109 H C 1.124 176.398 175.328 -0.090 0.000 1.211 109 H CA 0.650 56.658 56.048 -0.066 0.000 1.140 109 H CB -1.803 27.927 29.762 -0.053 0.000 1.341 109 H HN 0.501 nan 8.280 nan 0.000 0.392 110 G N -0.208 108.544 108.800 -0.080 0.000 3.088 110 G HA2 0.175 4.135 3.960 -0.000 0.000 0.212 110 G HA3 0.175 4.135 3.960 -0.000 0.000 0.212 110 G C 0.416 175.263 174.900 -0.089 0.000 1.173 110 G CA 0.729 45.754 45.100 -0.125 0.000 0.779 110 G HN 0.320 nan 8.290 nan 0.000 0.540 111 S N -0.692 114.981 115.700 -0.046 0.000 2.707 111 S HA 0.467 4.937 4.470 -0.000 0.000 0.303 111 S C 0.415 175.014 174.600 -0.002 0.000 1.132 111 S CA -0.639 57.548 58.200 -0.022 0.000 1.046 111 S CB 1.581 64.776 63.200 -0.009 0.000 1.004 111 S HN 0.353 nan 8.310 nan 0.000 0.483 112 Q N 1.623 121.419 119.800 -0.006 0.000 2.304 112 Q HA 0.069 4.409 4.340 -0.000 0.000 0.199 112 Q C 2.334 178.342 176.000 0.013 0.000 0.997 112 Q CA 0.943 56.745 55.803 -0.001 0.000 0.846 112 Q CB -0.508 28.218 28.738 -0.020 0.000 1.004 112 Q HN 0.962 nan 8.270 nan 0.000 0.555 113 C N -0.392 118.918 119.300 0.016 0.000 2.432 113 C HA 0.246 4.706 4.460 -0.000 0.000 0.280 113 C C 1.761 176.800 174.990 0.081 0.000 1.353 113 C CA 0.555 59.597 59.018 0.039 0.000 1.766 113 C CB -1.143 26.615 27.740 0.030 0.000 1.924 113 C HN 0.894 nan 8.230 nan 0.000 0.509 114 G N -0.849 107.999 108.800 0.080 0.000 2.175 114 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.244 114 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.244 114 G C 0.436 175.410 174.900 0.123 0.000 0.982 114 G CA 0.471 45.620 45.100 0.082 0.000 0.641 114 G HN 0.542 nan 8.290 nan 0.000 0.527 115 F N 1.535 121.484 119.950 -0.001 0.000 2.234 115 F HA -0.003 4.524 4.527 -0.000 0.000 0.299 115 F C 2.842 178.652 175.800 0.017 0.000 1.087 115 F CA 2.265 60.270 58.000 0.008 0.000 1.340 115 F CB -0.244 38.759 39.000 0.006 0.000 1.031 115 F HN 0.600 nan 8.300 nan 0.000 0.500 116 C N -1.972 117.390 119.300 0.104 0.000 2.618 116 C HA 0.121 4.581 4.460 -0.000 0.000 0.264 116 C C 2.410 177.411 174.990 0.019 0.000 1.334 116 C CA 0.578 59.624 59.018 0.047 0.000 1.731 116 C CB -1.591 26.196 27.740 0.078 0.000 1.852 116 C HN 0.356 nan 8.230 nan 0.000 0.566 117 T N 2.977 117.539 114.554 0.012 0.000 2.708 117 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 117 T C -0.301 174.416 174.700 0.030 0.000 1.037 117 T CA 2.369 64.485 62.100 0.026 0.000 1.146 117 T CB -1.384 67.499 68.868 0.024 0.000 0.865 117 T HN 0.422 nan 8.240 nan 0.000 0.435 118 P HA -0.074 nan 4.420 nan 0.000 0.216 118 P C 1.773 179.074 177.300 0.001 0.000 1.153 118 P CA 1.295 64.379 63.100 -0.026 0.000 0.858 118 P CB -0.511 31.140 31.700 -0.082 0.000 0.789 119 G N -0.590 108.211 108.800 0.002 0.000 2.418 119 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 119 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 119 G C 1.543 176.517 174.900 0.123 0.000 1.158 119 G CA 0.525 45.652 45.100 0.044 0.000 0.771 119 G HN 0.236 nan 8.290 nan 0.000 0.545 120 I N 0.207 120.868 120.570 0.152 0.000 2.252 120 I HA -0.132 4.038 4.170 -0.000 0.000 0.245 120 I C 2.782 179.086 176.117 0.311 0.000 1.102 120 I CA 0.334 61.790 61.300 0.259 0.000 1.385 120 I CB -0.185 37.899 38.000 0.140 0.000 1.064 120 I HN 0.017 nan 8.210 nan 0.000 0.414 121 V N 0.568 120.608 119.914 0.211 0.000 2.282 121 V HA -0.336 3.784 4.120 -0.000 0.000 0.249 121 V C 2.541 178.684 176.094 0.082 0.000 1.057 121 V CA 1.719 64.114 62.300 0.159 0.000 1.032 121 V CB -0.489 31.394 31.823 0.100 0.000 0.645 121 V HN 0.379 nan 8.190 nan 0.000 0.447 122 M N -0.601 119.035 119.600 0.059 0.000 2.175 122 M HA -0.098 4.382 4.480 -0.000 0.000 0.264 122 M C 2.394 178.733 176.300 0.065 0.000 1.063 122 M CA 1.503 56.825 55.300 0.037 0.000 1.119 122 M CB -1.523 31.078 32.600 0.002 0.000 1.377 122 M HN 0.339 nan 8.290 nan 0.000 0.415 123 S N 0.421 116.182 115.700 0.103 0.000 2.368 123 S HA -0.136 4.334 4.470 -0.000 0.000 0.225 123 S C 1.852 176.388 174.600 -0.108 0.000 1.030 123 S CA 1.381 59.603 58.200 0.036 0.000 0.999 123 S CB -0.218 63.075 63.200 0.156 0.000 0.844 123 S HN 0.408 nan 8.310 nan 0.000 0.459 124 M N 0.372 119.964 119.600 -0.013 0.000 2.156 124 M HA -0.008 4.472 4.480 -0.000 0.000 0.264 124 M C 1.740 177.855 176.300 -0.309 0.000 1.067 124 M CA 1.395 56.534 55.300 -0.268 0.000 1.131 124 M CB -0.760 31.501 32.600 -0.565 0.000 1.368 124 M HN 0.372 nan 8.290 nan 0.000 0.416 125 Y N 0.404 120.513 120.300 -0.319 0.000 2.128 125 Y HA -0.258 4.292 4.550 0.000 0.000 0.284 125 Y C 2.034 177.766 175.900 -0.281 0.000 1.154 125 Y CA 2.577 60.470 58.100 -0.346 0.000 1.149 125 Y CB -0.865 37.387 38.460 -0.347 0.000 0.976 125 Y HN 0.303 nan 8.280 nan 0.000 0.505 126 T N 1.174 115.628 114.554 -0.166 0.000 2.708 126 T HA -0.226 4.124 4.350 -0.000 0.000 0.266 126 T C 1.801 176.352 174.700 -0.248 0.000 1.037 126 T CA 1.519 63.504 62.100 -0.191 0.000 1.146 126 T CB -0.779 68.050 68.868 -0.064 0.000 0.865 126 T HN 0.327 nan 8.240 nan 0.000 0.435 127 L N 1.070 122.141 121.223 -0.254 0.000 2.013 127 L HA -0.044 4.296 4.340 -0.000 0.000 0.212 127 L C 2.130 178.836 176.870 -0.273 0.000 1.073 127 L CA 1.698 56.388 54.840 -0.251 0.000 0.753 127 L CB -0.724 41.157 42.059 -0.296 0.000 0.890 127 L HN 0.269 nan 8.230 nan 0.000 0.432 128 L N -1.223 119.778 121.223 -0.370 0.000 2.201 128 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 128 L C 2.584 179.239 176.870 -0.358 0.000 1.105 128 L CA 0.703 55.322 54.840 -0.368 0.000 0.775 128 L CB -0.438 41.347 42.059 -0.456 0.000 0.913 128 L HN 0.212 nan 8.230 nan 0.000 0.440 129 R N 0.237 120.455 120.500 -0.470 0.000 2.189 129 R HA -0.044 4.296 4.340 -0.000 0.000 0.218 129 R C 1.930 178.092 176.300 -0.231 0.000 1.074 129 R CA 0.986 56.809 56.100 -0.462 0.000 0.991 129 R CB -0.125 29.757 30.300 -0.697 0.000 0.883 129 R HN 0.364 nan 8.270 nan 0.000 0.457 130 N N -0.887 117.718 118.700 -0.158 0.000 2.387 130 N HA -0.046 4.694 4.740 -0.000 0.000 0.176 130 N C -0.283 175.184 175.510 -0.072 0.000 1.022 130 N CA 0.477 53.490 53.050 -0.061 0.000 0.883 130 N CB 0.416 38.879 38.487 -0.041 0.000 1.019 130 N HN 0.035 nan 8.380 nan 0.000 0.435 131 Q N 0.437 120.173 119.800 -0.107 0.000 2.786 131 Q HA 0.335 4.675 4.340 -0.000 0.000 0.240 131 Q C -2.489 173.451 176.000 -0.101 0.000 0.928 131 Q CA -1.611 54.141 55.803 -0.085 0.000 0.721 131 Q CB 1.928 30.623 28.738 -0.071 0.000 1.318 131 Q HN -0.088 nan 8.270 nan 0.000 0.474 132 P HA -0.059 nan 4.420 nan 0.000 0.225 132 P C -0.750 176.535 177.300 -0.023 0.000 1.148 132 P CA 0.942 63.997 63.100 -0.075 0.000 0.779 132 P CB 0.387 32.056 31.700 -0.050 0.000 0.780 133 E N 0.017 120.210 120.200 -0.011 0.000 3.108 133 E HA 0.212 4.562 4.350 -0.000 0.000 0.228 133 E C -2.473 174.137 176.600 0.016 0.000 1.176 133 E CA -1.815 54.599 56.400 0.024 0.000 0.881 133 E CB 1.187 30.904 29.700 0.028 0.000 1.354 133 E HN 0.243 nan 8.360 nan 0.000 0.400 134 P HA 0.101 nan 4.420 nan 0.000 0.278 134 P C 0.027 177.347 177.300 0.034 0.000 1.266 134 P CA -0.359 62.743 63.100 0.004 0.000 0.807 134 P CB 0.888 32.573 31.700 -0.024 0.000 1.094 135 T N -3.080 111.489 114.554 0.024 0.000 2.902 135 T HA 0.210 4.560 4.350 -0.000 0.000 0.280 135 T C 1.480 176.213 174.700 0.055 0.000 0.992 135 T CA -0.683 61.439 62.100 0.038 0.000 1.015 135 T CB 0.075 68.958 68.868 0.024 0.000 1.044 135 T HN 0.066 nan 8.240 nan 0.000 0.520 136 V N 1.376 121.330 119.914 0.067 0.000 2.324 136 V HA -0.182 3.938 4.120 -0.000 0.000 0.250 136 V C 2.757 178.895 176.094 0.075 0.000 1.060 136 V CA 2.213 64.565 62.300 0.085 0.000 1.042 136 V CB -1.136 30.732 31.823 0.075 0.000 0.650 136 V HN 0.879 nan 8.190 nan 0.000 0.450 137 E N 0.158 120.387 120.200 0.048 0.000 2.058 137 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 137 E C 2.227 178.839 176.600 0.020 0.000 0.997 137 E CA 1.536 57.956 56.400 0.033 0.000 0.801 137 E CB -0.322 29.390 29.700 0.020 0.000 0.746 137 E HN 0.675 nan 8.360 nan 0.000 0.450 138 E N -0.062 120.141 120.200 0.006 0.000 2.110 138 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 138 E C 2.067 178.637 176.600 -0.050 0.000 0.988 138 E CA 0.830 57.213 56.400 -0.029 0.000 0.804 138 E CB -0.145 29.532 29.700 -0.037 0.000 0.745 138 E HN 0.284 nan 8.360 nan 0.000 0.458 139 I N 0.919 121.496 120.570 0.012 0.000 2.142 139 I HA -0.279 3.891 4.170 -0.000 0.000 0.240 139 I C 2.641 178.818 176.117 0.100 0.000 1.078 139 I CA 1.286 62.620 61.300 0.056 0.000 1.343 139 I CB -0.263 37.862 38.000 0.209 0.000 1.046 139 I HN 0.112 nan 8.210 nan 0.000 0.405 140 E N 1.002 121.301 120.200 0.165 0.000 2.118 140 E HA -0.280 4.070 4.350 -0.000 0.000 0.195 140 E C 1.646 178.308 176.600 0.103 0.000 0.992 140 E CA 1.563 58.091 56.400 0.213 0.000 0.804 140 E CB 0.060 29.841 29.700 0.136 0.000 0.741 140 E HN 0.364 nan 8.360 nan 0.000 0.458 141 D N -0.092 120.308 120.400 0.000 0.000 2.182 141 D HA -0.128 4.511 4.640 -0.000 0.000 0.201 141 D C 1.650 177.872 176.300 -0.130 0.000 0.986 141 D CA 1.185 55.157 54.000 -0.047 0.000 0.847 141 D CB -0.230 40.540 40.800 -0.051 0.000 0.942 141 D HN 0.306 nan 8.370 nan 0.000 0.467 142 A N -0.708 121.925 122.820 -0.311 0.000 2.121 142 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 142 A C 1.304 178.553 177.584 -0.558 0.000 1.154 142 A CA 0.662 52.378 52.037 -0.534 0.000 0.679 142 A CB -0.574 17.908 19.000 -0.863 0.000 0.795 142 A HN 0.255 nan 8.150 nan 0.000 0.458 143 F N -1.271 118.698 119.950 0.031 0.000 2.668 143 F HA 0.183 4.710 4.527 -0.000 0.000 0.301 143 F C 1.888 177.697 175.800 0.015 0.000 1.106 143 F CA -0.295 57.733 58.000 0.046 0.000 1.289 143 F CB 0.178 39.230 39.000 0.086 0.000 1.006 143 F HN 0.150 nan 8.300 nan 0.000 0.535 144 Q N 0.575 120.438 119.800 0.105 0.000 2.234 144 Q HA -0.114 4.226 4.340 -0.000 0.000 0.206 144 Q C 2.088 178.130 176.000 0.070 0.000 0.980 144 Q CA 1.352 57.190 55.803 0.058 0.000 0.869 144 Q CB -0.174 28.578 28.738 0.022 0.000 0.912 144 Q HN 0.538 nan 8.270 nan 0.000 0.436 145 G N -0.223 108.632 108.800 0.092 0.000 3.434 145 G HA2 0.079 4.039 3.960 -0.000 0.000 0.258 145 G HA3 0.079 4.039 3.960 -0.000 0.000 0.258 145 G C -0.113 174.863 174.900 0.127 0.000 1.128 145 G CA -0.319 44.836 45.100 0.091 0.000 0.792 145 G HN 0.078 nan 8.290 nan 0.000 0.539 146 N N 0.680 119.486 118.700 0.176 0.000 2.399 146 N HA 0.429 5.169 4.740 -0.000 0.000 0.280 146 N C -1.135 174.513 175.510 0.230 0.000 1.008 146 N CA -0.301 52.873 53.050 0.207 0.000 0.894 146 N CB 2.542 41.199 38.487 0.284 0.000 1.273 146 N HN -0.016 nan 8.380 nan 0.000 0.486 147 L N 1.141 122.492 121.223 0.214 0.000 2.325 147 L HA 0.569 4.909 4.340 -0.000 0.000 0.278 147 L C -0.140 176.859 176.870 0.215 0.000 1.023 147 L CA -0.798 54.203 54.840 0.268 0.000 0.811 147 L CB 1.942 44.114 42.059 0.189 0.000 1.249 147 L HN 0.473 nan 8.230 nan 0.000 0.431 148 C N 2.518 121.914 119.300 0.159 0.000 2.431 148 C HA 0.481 4.941 4.460 -0.000 0.000 0.321 148 C C 0.982 175.841 174.990 -0.219 0.000 1.202 148 C CA -0.597 58.344 59.018 -0.128 0.000 1.398 148 C CB 1.560 29.080 27.740 -0.366 0.000 2.047 148 C HN 0.970 nan 8.230 nan 0.000 0.465 149 R N 2.493 122.931 120.500 -0.103 0.000 2.254 149 R HA 0.232 4.572 4.340 -0.000 0.000 0.195 149 R C 1.428 177.662 176.300 -0.110 0.000 0.957 149 R CA 1.527 57.579 56.100 -0.080 0.000 1.024 149 R CB -0.640 29.646 30.300 -0.023 0.000 0.952 149 R HN 0.877 nan 8.270 nan 0.000 0.484 150 C N -1.575 117.645 119.300 -0.133 0.000 2.524 150 C HA 0.149 4.609 4.460 -0.000 0.000 0.284 150 C C 2.270 177.179 174.990 -0.136 0.000 1.346 150 C CA 0.872 59.826 59.018 -0.107 0.000 1.739 150 C CB -0.166 27.531 27.740 -0.071 0.000 2.119 150 C HN 0.638 nan 8.230 nan 0.000 0.501 151 T N -2.230 112.198 114.554 -0.209 0.000 3.057 151 T HA 0.307 4.657 4.350 -0.000 0.000 0.254 151 T C 1.629 176.222 174.700 -0.178 0.000 1.094 151 T CA 1.271 63.265 62.100 -0.176 0.000 1.088 151 T CB -0.210 68.548 68.868 -0.184 0.000 0.934 151 T HN 0.923 nan 8.240 nan 0.000 0.497 152 G N 0.877 109.515 108.800 -0.270 0.000 2.155 152 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.257 152 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.257 152 G C 0.591 175.498 174.900 0.012 0.000 0.983 152 G CA 0.551 45.577 45.100 -0.123 0.000 0.676 152 G HN 0.662 nan 8.290 nan 0.000 0.528 153 Y N -2.928 117.357 120.300 -0.026 0.000 3.300 153 Y HA -0.391 4.159 4.550 -0.000 0.000 0.453 153 Y C 2.337 178.208 175.900 -0.049 0.000 1.180 153 Y CA 2.366 60.441 58.100 -0.043 0.000 2.522 153 Y CB -1.455 36.994 38.460 -0.019 0.000 0.854 153 Y HN 0.460 nan 8.280 nan 0.000 0.511 154 R N 1.209 121.776 120.500 0.111 0.000 2.112 154 R HA -0.178 4.162 4.340 -0.000 0.000 0.242 154 R C -0.937 175.371 176.300 0.012 0.000 1.137 154 R CA 2.709 58.844 56.100 0.059 0.000 0.944 154 R CB -1.527 28.798 30.300 0.042 0.000 0.857 154 R HN 0.409 nan 8.270 nan 0.000 0.435 155 P HA -0.084 nan 4.420 nan 0.000 0.219 155 P C 1.684 178.908 177.300 -0.127 0.000 1.150 155 P CA 1.162 64.237 63.100 -0.042 0.000 0.814 155 P CB -0.159 31.530 31.700 -0.019 0.000 0.787 156 I N -0.497 119.975 120.570 -0.164 0.000 2.163 156 I HA -0.214 3.956 4.170 -0.000 0.000 0.240 156 I C 2.667 178.602 176.117 -0.303 0.000 1.081 156 I CA 1.234 62.325 61.300 -0.347 0.000 1.353 156 I CB -0.755 37.074 38.000 -0.285 0.000 1.054 156 I HN -0.167 nan 8.210 nan 0.000 0.407 157 L N 0.111 121.292 121.223 -0.070 0.000 2.046 157 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 157 L C 2.706 179.616 176.870 0.067 0.000 1.077 157 L CA 1.459 56.344 54.840 0.074 0.000 0.747 157 L CB -0.574 41.548 42.059 0.106 0.000 0.896 157 L HN 0.372 nan 8.230 nan 0.000 0.432 158 Q N -0.094 119.708 119.800 0.003 0.000 2.079 158 Q HA -0.156 4.184 4.340 -0.000 0.000 0.200 158 Q C 2.166 178.159 176.000 -0.011 0.000 0.974 158 Q CA 1.623 57.431 55.803 0.009 0.000 0.840 158 Q CB -0.172 28.566 28.738 -0.000 0.000 0.898 158 Q HN 0.514 nan 8.270 nan 0.000 0.430 159 G N -0.361 108.378 108.800 -0.103 0.000 2.408 159 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 159 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 159 G C 0.883 175.804 174.900 0.035 0.000 1.150 159 G CA 0.388 45.409 45.100 -0.132 0.000 0.776 159 G HN 0.316 nan 8.290 nan 0.000 0.542 160 F N 0.486 120.525 119.950 0.147 0.000 2.615 160 F HA 0.278 4.804 4.527 -0.000 0.000 0.297 160 F C 2.440 178.403 175.800 0.272 0.000 1.124 160 F CA -0.232 57.961 58.000 0.322 0.000 1.451 160 F CB -0.352 38.886 39.000 0.395 0.000 1.103 160 F HN 0.062 nan 8.300 nan 0.000 0.569 161 R N -0.113 120.575 120.500 0.312 0.000 2.159 161 R HA -0.172 4.168 4.340 -0.000 0.000 0.237 161 R C 2.123 178.508 176.300 0.141 0.000 1.131 161 R CA 1.581 57.804 56.100 0.205 0.000 0.982 161 R CB -0.528 29.847 30.300 0.126 0.000 0.868 161 R HN 0.155 nan 8.270 nan 0.000 0.453 162 T N -0.392 114.200 114.554 0.063 0.000 2.977 162 T HA -0.107 4.243 4.350 -0.000 0.000 0.271 162 T C 1.059 175.696 174.700 -0.105 0.000 1.105 162 T CA 1.043 63.100 62.100 -0.071 0.000 1.116 162 T CB -0.191 68.567 68.868 -0.183 0.000 0.878 162 T HN 0.290 nan 8.240 nan 0.000 0.509 163 F N 1.096 121.117 119.950 0.118 0.000 2.780 163 F HA 0.431 4.958 4.527 -0.000 0.000 0.299 163 F C 1.472 177.304 175.800 0.054 0.000 1.146 163 F CA -0.420 57.629 58.000 0.081 0.000 1.428 163 F CB -0.035 39.012 39.000 0.078 0.000 1.115 163 F HN 0.143 nan 8.300 nan 0.000 0.583 164 A N 0.244 123.191 122.820 0.212 0.000 2.259 164 A HA 0.676 4.995 4.320 -0.000 0.000 0.278 164 A C 0.087 177.726 177.584 0.091 0.000 1.107 164 A CA -0.260 51.860 52.037 0.139 0.000 0.828 164 A CB 0.453 19.527 19.000 0.123 0.000 1.111 164 A HN 0.143 nan 8.150 nan 0.000 0.498 165 K N 0.000 120.440 120.400 0.067 0.000 2.780 165 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 165 K CA 0.000 56.315 56.287 0.046 0.000 0.838 165 K CB 0.000 32.524 32.500 0.040 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543