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_A 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 0.000 174.695 174.700 -0.008 0.000 1.109 2 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 2 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 3 A N 0.914 123.730 122.820 -0.007 0.000 2.316 3 A HA 0.660 4.982 4.320 0.002 0.000 0.284 3 A C 0.101 177.675 177.584 -0.016 0.000 1.115 3 A CA -0.412 51.618 52.037 -0.013 0.000 0.812 3 A CB 0.462 19.459 19.000 -0.007 0.000 1.064 3 A HN 0.474 nan 8.150 nan 0.000 0.489 4 D N 0.802 121.182 120.400 -0.033 0.000 2.358 4 D HA 0.154 4.795 4.640 0.002 0.000 0.244 4 D C -0.141 176.144 176.300 -0.025 0.000 1.163 4 D CA 0.299 54.274 54.000 -0.042 0.000 0.945 4 D CB 0.738 41.483 40.800 -0.092 0.000 1.152 4 D HN 0.578 nan 8.370 nan 0.000 0.451 5 E N 0.371 120.569 120.200 -0.003 0.000 2.313 5 E HA 0.221 4.573 4.350 0.002 0.000 0.276 5 E C -0.474 176.164 176.600 0.064 0.000 1.031 5 E CA -0.580 55.840 56.400 0.034 0.000 0.857 5 E CB 1.238 30.970 29.700 0.053 0.000 1.040 5 E HN 0.122 nan 8.360 nan 0.000 0.408 6 L N 3.869 125.154 121.223 0.102 0.000 2.275 6 L HA 0.306 4.648 4.340 0.002 0.000 0.288 6 L C -1.253 175.765 176.870 0.247 0.000 1.046 6 L CA -0.463 54.515 54.840 0.231 0.000 0.805 6 L CB 1.322 43.489 42.059 0.181 0.000 1.193 6 L HN 0.234 nan 8.230 nan 0.000 0.426 7 V N 6.980 127.089 119.914 0.326 0.000 2.443 7 V HA 0.572 4.693 4.120 0.002 0.000 0.293 7 V C -0.405 175.752 176.094 0.105 0.000 1.021 7 V CA -0.415 61.911 62.300 0.043 0.000 0.848 7 V CB 0.800 32.637 31.823 0.024 0.000 0.998 7 V HN 0.731 nan 8.190 nan 0.000 0.424 8 F N 2.486 122.366 119.950 -0.116 0.000 2.692 8 F HA 0.909 5.437 4.527 0.003 0.000 0.320 8 F C -1.633 174.081 175.800 -0.143 0.000 1.123 8 F CA -1.473 56.521 58.000 -0.010 0.000 0.961 8 F CB 1.517 40.513 39.000 -0.005 0.000 1.383 8 F HN 0.222 nan 8.300 nan 0.000 0.483 9 F N 0.838 120.882 119.950 0.156 0.000 2.532 9 F HA 0.741 5.269 4.527 0.002 0.000 0.321 9 F C -0.680 175.192 175.800 0.120 0.000 1.089 9 F CA -1.185 56.837 58.000 0.038 0.000 0.926 9 F CB 2.352 41.373 39.000 0.034 0.000 1.168 9 F HN 0.352 nan 8.300 nan 0.000 0.459 10 V N 3.119 123.146 119.914 0.188 0.000 2.482 10 V HA 0.284 4.406 4.120 0.002 0.000 0.295 10 V C -0.534 175.632 176.094 0.119 0.000 1.026 10 V CA -1.359 61.043 62.300 0.170 0.000 0.856 10 V CB 1.421 33.340 31.823 0.160 0.000 1.001 10 V HN 0.819 nan 8.190 nan 0.000 0.424 11 N N 3.981 122.740 118.700 0.099 0.000 2.716 11 N HA -0.228 4.513 4.740 0.002 0.000 0.250 11 N C 1.213 176.772 175.510 0.082 0.000 1.033 11 N CA 1.695 54.781 53.050 0.059 0.000 0.727 11 N CB -1.013 37.489 38.487 0.025 0.000 0.950 11 N HN 1.592 nan 8.380 nan 0.000 0.541 12 G N -1.416 107.467 108.800 0.138 0.000 2.199 12 G HA2 -0.361 3.601 3.960 0.002 0.000 0.254 12 G HA3 -0.361 3.601 3.960 0.002 0.000 0.254 12 G C 0.027 175.088 174.900 0.269 0.000 0.982 12 G CA 0.735 45.928 45.100 0.156 0.000 0.632 12 G HN 0.663 nan 8.290 nan 0.000 0.529 13 K N 0.932 121.463 120.400 0.218 0.000 2.206 13 K HA 0.551 4.873 4.320 0.002 0.000 0.264 13 K C 0.443 176.992 176.600 -0.084 0.000 0.967 13 K CA -0.824 55.530 56.287 0.112 0.000 0.844 13 K CB 0.757 33.270 32.500 0.023 0.000 1.099 13 K HN 0.119 nan 8.250 nan 0.000 0.441 14 K N 3.058 123.255 120.400 -0.337 0.000 2.412 14 K HA 0.113 4.435 4.320 0.002 0.000 0.281 14 K C -1.101 175.140 176.600 -0.598 0.000 1.027 14 K CA -0.284 55.425 56.287 -0.963 0.000 0.989 14 K CB 0.651 32.715 32.500 -0.727 0.000 0.935 14 K HN 0.325 nan 8.250 nan 0.000 0.475 15 V N 5.055 124.523 119.914 -0.744 0.000 2.409 15 V HA 0.254 4.376 4.120 0.002 0.000 0.291 15 V C -0.614 175.152 176.094 -0.546 0.000 1.020 15 V CA -0.941 60.984 62.300 -0.625 0.000 0.848 15 V CB 1.755 32.998 31.823 -0.968 0.000 0.990 15 V HN 0.492 nan 8.190 nan 0.000 0.430 16 V N 3.866 123.604 119.914 -0.293 0.000 2.313 16 V HA 0.441 4.562 4.120 0.002 0.000 0.278 16 V C -0.220 175.834 176.094 -0.067 0.000 1.017 16 V CA -0.564 61.641 62.300 -0.159 0.000 0.823 16 V CB 1.494 33.257 31.823 -0.100 0.000 1.010 16 V HN 0.921 nan 8.190 nan 0.000 0.443 17 E N 3.984 124.173 120.200 -0.018 0.000 2.073 17 E HA 0.366 4.718 4.350 0.002 0.000 0.269 17 E C 0.600 177.238 176.600 0.063 0.000 0.917 17 E CA -0.232 56.210 56.400 0.070 0.000 0.757 17 E CB 1.340 31.118 29.700 0.130 0.000 1.111 17 E HN 0.517 nan 8.360 nan 0.000 0.410 18 K N 2.842 123.273 120.400 0.052 0.000 2.243 18 K HA 0.150 4.472 4.320 0.002 0.000 0.201 18 K C 0.012 176.636 176.600 0.039 0.000 1.051 18 K CA 0.508 56.818 56.287 0.037 0.000 0.970 18 K CB 0.343 32.858 32.500 0.025 0.000 0.755 18 K HN 0.371 nan 8.250 nan 0.000 0.465 19 N N 1.053 119.785 118.700 0.055 0.000 2.757 19 N HA 0.158 4.899 4.740 0.002 0.000 0.296 19 N C -1.279 174.271 175.510 0.067 0.000 1.874 19 N CA -0.117 52.962 53.050 0.050 0.000 0.885 19 N CB 1.506 40.018 38.487 0.042 0.000 1.242 19 N HN 0.020 nan 8.380 nan 0.000 0.488 20 A N 0.829 123.688 122.820 0.065 0.000 2.522 20 A HA 0.003 4.325 4.320 0.002 0.000 0.256 20 A C 0.313 177.924 177.584 0.046 0.000 1.086 20 A CA 0.272 52.348 52.037 0.066 0.000 0.763 20 A CB 0.256 19.280 19.000 0.041 0.000 1.024 20 A HN 0.286 nan 8.150 nan 0.000 0.502 21 D N 3.594 124.029 120.400 0.058 0.000 2.280 21 D HA 0.296 4.937 4.640 0.002 0.000 0.243 21 D C -1.634 174.681 176.300 0.026 0.000 1.129 21 D CA -1.833 52.191 54.000 0.040 0.000 0.848 21 D CB 1.430 42.259 40.800 0.049 0.000 1.107 21 D HN 0.166 nan 8.370 nan 0.000 0.471 22 P HA -0.139 nan 4.420 nan 0.000 0.218 22 P C 0.612 177.914 177.300 0.003 0.000 1.146 22 P CA 1.120 64.220 63.100 -0.001 0.000 0.820 22 P CB 0.321 32.020 31.700 -0.003 0.000 0.778 23 E N -1.562 118.646 120.200 0.014 0.000 2.358 23 E HA -0.011 4.340 4.350 0.002 0.000 0.195 23 E C 0.169 176.785 176.600 0.026 0.000 1.010 23 E CA 0.466 56.876 56.400 0.017 0.000 0.856 23 E CB -0.371 29.340 29.700 0.020 0.000 0.795 23 E HN 0.247 nan 8.360 nan 0.000 0.504 24 T N 2.359 116.935 114.554 0.036 0.000 2.834 24 T HA 0.080 4.431 4.350 0.002 0.000 0.298 24 T C 0.385 175.108 174.700 0.038 0.000 0.966 24 T CA -0.135 62.002 62.100 0.061 0.000 1.141 24 T CB 0.924 69.861 68.868 0.115 0.000 0.905 24 T HN 0.152 nan 8.240 nan 0.000 0.535 25 T N 1.474 116.056 114.554 0.047 0.000 2.899 25 T HA 0.304 4.655 4.350 0.002 0.000 0.284 25 T C 1.362 176.089 174.700 0.045 0.000 1.004 25 T CA -1.006 61.111 62.100 0.028 0.000 1.043 25 T CB 0.752 69.639 68.868 0.031 0.000 1.013 25 T HN 0.277 nan 8.240 nan 0.000 0.518 26 L N 1.648 122.871 121.223 -0.001 0.000 2.083 26 L HA 0.070 4.412 4.340 0.002 0.000 0.209 26 L C 2.164 179.085 176.870 0.086 0.000 1.083 26 L CA 1.554 56.397 54.840 0.005 0.000 0.752 26 L CB -1.299 40.721 42.059 -0.064 0.000 0.899 26 L HN 0.783 nan 8.230 nan 0.000 0.433 27 L N -0.001 121.257 121.223 0.059 0.000 2.012 27 L HA -0.123 4.218 4.340 0.002 0.000 0.210 27 L C 2.543 179.459 176.870 0.077 0.000 1.073 27 L CA 2.155 57.031 54.840 0.060 0.000 0.748 27 L CB -1.145 40.939 42.059 0.043 0.000 0.891 27 L HN 0.299 nan 8.230 nan 0.000 0.431 28 A N -1.542 121.328 122.820 0.084 0.000 1.908 28 A HA -0.308 4.013 4.320 0.002 0.000 0.218 28 A C 2.315 179.960 177.584 0.102 0.000 1.181 28 A CA 2.001 54.086 52.037 0.081 0.000 0.627 28 A CB -1.257 17.790 19.000 0.078 0.000 0.818 28 A HN 0.616 nan 8.150 nan 0.000 0.445 29 Y N 0.248 120.571 120.300 0.039 0.000 2.145 29 Y HA -0.156 4.395 4.550 0.002 0.000 0.286 29 Y C 2.109 178.052 175.900 0.071 0.000 1.145 29 Y CA 1.901 60.042 58.100 0.069 0.000 1.148 29 Y CB -0.206 38.319 38.460 0.109 0.000 0.981 29 Y HN 0.230 nan 8.280 nan 0.000 0.507 30 L N -0.540 120.815 121.223 0.220 0.000 2.017 30 L HA -0.247 4.095 4.340 0.002 0.000 0.208 30 L C 2.563 179.452 176.870 0.033 0.000 1.073 30 L CA 1.656 56.578 54.840 0.137 0.000 0.745 30 L CB -0.469 41.659 42.059 0.115 0.000 0.894 30 L HN 0.146 nan 8.230 nan 0.000 0.432 31 R N -0.492 120.022 120.500 0.024 0.000 2.075 31 R HA -0.033 4.308 4.340 0.002 0.000 0.226 31 R C 2.194 178.478 176.300 -0.027 0.000 1.114 31 R CA 1.011 57.112 56.100 0.001 0.000 0.972 31 R CB -0.053 30.255 30.300 0.014 0.000 0.869 31 R HN 0.312 nan 8.270 nan 0.000 0.437 32 R N -0.435 120.038 120.500 -0.046 0.000 2.335 32 R HA 0.135 4.476 4.340 0.002 0.000 0.210 32 R C 1.892 178.114 176.300 -0.130 0.000 0.892 32 R CA 0.074 56.136 56.100 -0.064 0.000 1.048 32 R CB 0.460 30.739 30.300 -0.034 0.000 1.067 32 R HN -0.063 nan 8.270 nan 0.000 0.524 33 K N 0.905 121.159 120.400 -0.243 0.000 2.273 33 K HA 0.165 4.487 4.320 0.002 0.000 0.206 33 K C 1.630 178.056 176.600 -0.290 0.000 1.072 33 K CA 0.611 56.674 56.287 -0.374 0.000 0.953 33 K CB 0.387 32.384 32.500 -0.838 0.000 1.043 33 K HN 0.071 nan 8.250 nan 0.000 0.477 34 L N 0.159 121.231 121.223 -0.252 0.000 2.509 34 L HA 0.153 4.494 4.340 0.002 0.000 0.222 34 L C 1.004 177.839 176.870 -0.059 0.000 1.123 34 L CA 0.641 55.415 54.840 -0.110 0.000 0.856 34 L CB -0.042 42.011 42.059 -0.010 0.000 0.985 34 L HN 0.462 nan 8.230 nan 0.000 0.456 35 G N 1.158 109.924 108.800 -0.058 0.000 2.176 35 G HA2 -0.287 3.674 3.960 0.002 0.000 0.252 35 G HA3 -0.287 3.674 3.960 0.002 0.000 0.252 35 G C 0.071 174.960 174.900 -0.018 0.000 1.024 35 G CA -0.121 44.958 45.100 -0.035 0.000 0.755 35 G HN 0.257 nan 8.290 nan 0.000 0.507 36 L N -0.202 121.015 121.223 -0.009 0.000 2.314 36 L HA 0.473 4.815 4.340 0.002 0.000 0.275 36 L C 1.438 178.303 176.870 -0.008 0.000 1.068 36 L CA -0.711 54.127 54.840 -0.004 0.000 0.894 36 L CB 0.974 43.040 42.059 0.012 0.000 1.275 36 L HN 0.124 nan 8.230 nan 0.000 0.432 37 R N 1.143 121.634 120.500 -0.016 0.000 2.359 37 R HA 0.117 4.459 4.340 0.002 0.000 0.231 37 R C 1.974 178.246 176.300 -0.048 0.000 0.913 37 R CA 0.288 56.376 56.100 -0.021 0.000 1.075 37 R CB 0.370 30.664 30.300 -0.009 0.000 1.087 37 R HN 0.740 nan 8.270 nan 0.000 0.515 38 G N 0.439 109.208 108.800 -0.051 0.000 2.422 38 G HA2 -0.188 3.774 3.960 0.002 0.000 0.218 38 G HA3 -0.188 3.774 3.960 0.002 0.000 0.218 38 G C 0.497 175.331 174.900 -0.110 0.000 1.146 38 G CA 0.616 45.671 45.100 -0.076 0.000 0.769 38 G HN 0.206 nan 8.290 nan 0.000 0.547 39 T N 2.301 116.807 114.554 -0.082 0.000 2.814 39 T HA 0.425 4.777 4.350 0.002 0.000 0.297 39 T C -0.073 174.562 174.700 -0.109 0.000 0.956 39 T CA -0.129 61.920 62.100 -0.084 0.000 1.123 39 T CB 1.384 70.230 68.868 -0.036 0.000 0.902 39 T HN -0.020 nan 8.240 nan 0.000 0.528 40 K N 2.201 122.499 120.400 -0.169 0.000 2.208 40 K HA 0.483 4.805 4.320 0.002 0.000 0.247 40 K C -0.604 175.974 176.600 -0.037 0.000 0.953 40 K CA -1.155 55.000 56.287 -0.220 0.000 0.837 40 K CB 2.049 34.131 32.500 -0.696 0.000 1.131 40 K HN 0.380 nan 8.250 nan 0.000 0.431 41 L N 1.240 122.513 121.223 0.083 0.000 2.260 41 L HA 0.390 4.731 4.340 0.002 0.000 0.289 41 L C 0.819 177.850 176.870 0.268 0.000 1.057 41 L CA 0.602 55.528 54.840 0.144 0.000 0.811 41 L CB 0.888 43.022 42.059 0.125 0.000 1.184 41 L HN 0.848 nan 8.230 nan 0.000 0.429 42 G N 2.309 111.238 108.800 0.215 0.000 2.781 42 G HA2 0.085 4.047 3.960 0.002 0.000 0.208 42 G HA3 0.085 4.047 3.960 0.002 0.000 0.208 42 G C 0.777 175.753 174.900 0.127 0.000 1.099 42 G CA 0.692 45.931 45.100 0.232 0.000 0.776 42 G HN 0.868 nan 8.290 nan 0.000 0.532 43 C N -3.881 115.478 119.300 0.099 0.000 4.811 43 C HA 0.527 4.989 4.460 0.002 0.000 0.521 43 C C 2.017 177.041 174.990 0.057 0.000 1.226 43 C CA 0.634 59.694 59.018 0.070 0.000 2.495 43 C CB 0.155 27.935 27.740 0.066 0.000 3.413 43 C HN 1.455 nan 8.230 nan 0.000 0.465 44 G N 2.694 111.530 108.800 0.060 0.000 2.166 44 G HA2 -0.290 3.671 3.960 0.002 0.000 0.260 44 G HA3 -0.290 3.671 3.960 0.002 0.000 0.260 44 G C 0.233 175.157 174.900 0.041 0.000 0.986 44 G CA 1.286 46.415 45.100 0.048 0.000 0.683 44 G HN 1.200 nan 8.290 nan 0.000 0.527 45 E N -1.848 118.377 120.200 0.042 0.000 2.810 45 E HA 0.456 4.807 4.350 0.002 0.000 0.214 45 E C 1.436 178.058 176.600 0.038 0.000 0.980 45 E CA 0.247 56.669 56.400 0.036 0.000 1.159 45 E CB 0.299 30.018 29.700 0.033 0.000 1.047 45 E HN 1.476 nan 8.360 nan 0.000 0.484 46 G N 0.544 109.370 108.800 0.043 0.000 2.179 46 G HA2 -0.338 3.624 3.960 0.002 0.000 0.260 46 G HA3 -0.338 3.624 3.960 0.002 0.000 0.260 46 G C 0.961 175.891 174.900 0.051 0.000 0.977 46 G CA 0.083 45.210 45.100 0.045 0.000 0.641 46 G HN 0.563 nan 8.290 nan 0.000 0.533 47 G N -0.385 108.448 108.800 0.054 0.000 2.683 47 G HA2 0.204 4.166 3.960 0.002 0.000 0.213 47 G HA3 0.204 4.166 3.960 0.002 0.000 0.213 47 G C 1.823 176.769 174.900 0.076 0.000 1.142 47 G CA 2.135 47.271 45.100 0.059 0.000 0.793 47 G HN 1.540 nan 8.290 nan 0.000 0.534 48 C N -2.279 117.072 119.300 0.084 0.000 3.097 48 C HA 0.571 5.033 4.460 0.002 0.000 0.335 48 C C 2.279 177.338 174.990 0.115 0.000 1.283 48 C CA 0.668 59.749 59.018 0.105 0.000 1.778 48 C CB -0.015 27.792 27.740 0.111 0.000 2.365 48 C HN 1.088 nan 8.230 nan 0.000 0.627 49 G N 1.041 109.900 108.800 0.099 0.000 2.189 49 G HA2 -0.191 3.770 3.960 0.002 0.000 0.267 49 G HA3 -0.191 3.770 3.960 0.002 0.000 0.267 49 G C 1.306 176.256 174.900 0.083 0.000 0.975 49 G CA 0.925 46.084 45.100 0.097 0.000 0.644 49 G HN 1.512 nan 8.290 nan 0.000 0.537 50 A N -0.129 122.739 122.820 0.080 0.000 2.024 50 A HA 0.018 4.340 4.320 0.002 0.000 0.220 50 A C 2.555 180.130 177.584 -0.016 0.000 1.164 50 A CA 2.501 54.559 52.037 0.034 0.000 0.643 50 A CB -0.927 18.118 19.000 0.076 0.000 0.806 50 A HN 1.881 nan 8.150 nan 0.000 0.451 51 C N -1.889 117.420 119.300 0.015 0.000 2.693 51 C HA 0.371 4.832 4.460 0.002 0.000 0.286 51 C C 0.821 175.817 174.990 0.009 0.000 1.277 51 C CA -0.397 58.623 59.018 0.004 0.000 1.705 51 C CB -2.145 25.609 27.740 0.024 0.000 1.879 51 C HN 0.330 nan 8.230 nan 0.000 0.607 52 T N 2.901 117.468 114.554 0.021 0.000 2.902 52 T HA 0.410 4.762 4.350 0.002 0.000 0.301 52 T C 0.341 175.042 174.700 0.001 0.000 1.012 52 T CA 0.696 62.811 62.100 0.026 0.000 1.151 52 T CB 0.673 69.573 68.868 0.054 0.000 0.946 52 T HN 0.838 nan 8.240 nan 0.000 0.542 53 V N 1.454 121.362 119.914 -0.010 0.000 3.126 53 V HA 0.732 4.853 4.120 0.002 0.000 0.314 53 V C -0.476 175.586 176.094 -0.053 0.000 1.138 53 V CA -1.507 60.773 62.300 -0.034 0.000 1.034 53 V CB 2.267 34.069 31.823 -0.035 0.000 1.075 53 V HN 0.847 nan 8.190 nan 0.000 0.442 54 M N 2.376 121.937 119.600 -0.065 0.000 2.238 54 M HA 0.621 5.102 4.480 0.002 0.000 0.350 54 M C -1.515 174.677 176.300 -0.179 0.000 1.138 54 M CA -0.568 54.674 55.300 -0.096 0.000 1.040 54 M CB 1.133 33.737 32.600 0.006 0.000 1.639 54 M HN 0.717 nan 8.290 nan 0.000 0.451 55 L N 3.224 124.193 121.223 -0.423 0.000 2.325 55 L HA 0.634 4.976 4.340 0.002 0.000 0.278 55 L C -0.513 176.062 176.870 -0.490 0.000 1.023 55 L CA -0.605 53.921 54.840 -0.524 0.000 0.811 55 L CB 2.092 43.648 42.059 -0.840 0.000 1.249 55 L HN 0.677 nan 8.230 nan 0.000 0.431 56 S N 1.786 117.377 115.700 -0.182 0.000 2.541 56 S HA 0.702 5.173 4.470 0.002 0.000 0.280 56 S C -1.106 173.494 174.600 0.001 0.000 1.112 56 S CA -0.936 57.240 58.200 -0.041 0.000 0.925 56 S CB 2.381 65.663 63.200 0.136 0.000 1.067 56 S HN 0.661 nan 8.310 nan 0.000 0.479 57 K N 0.585 120.997 120.400 0.020 0.000 2.548 57 K HA 0.429 4.750 4.320 0.002 0.000 0.282 57 K C -1.910 174.718 176.600 0.047 0.000 1.006 57 K CA -1.001 55.328 56.287 0.070 0.000 0.892 57 K CB 1.179 33.759 32.500 0.134 0.000 1.499 57 K HN 0.543 nan 8.250 nan 0.000 0.433 58 Y N 1.906 122.194 120.300 -0.020 0.000 2.425 58 Y HA 0.164 4.716 4.550 0.003 0.000 0.347 58 Y C -0.712 175.186 175.900 -0.003 0.000 0.976 58 Y CA -0.223 57.858 58.100 -0.031 0.000 1.190 58 Y CB 0.878 39.313 38.460 -0.041 0.000 1.136 58 Y HN 0.731 nan 8.280 nan 0.000 0.517 59 D N 5.478 125.645 120.400 -0.389 0.000 2.339 59 D HA 0.135 4.777 4.640 0.002 0.000 0.241 59 D C 0.874 177.000 176.300 -0.290 0.000 1.183 59 D CA -0.134 53.724 54.000 -0.235 0.000 0.859 59 D CB 0.839 41.517 40.800 -0.204 0.000 1.067 59 D HN 0.544 nan 8.370 nan 0.000 0.484 60 R N 2.892 123.370 120.500 -0.036 0.000 2.148 60 R HA -0.087 4.254 4.340 0.002 0.000 0.227 60 R C 1.756 178.056 176.300 0.001 0.000 1.103 60 R CA 0.545 56.683 56.100 0.063 0.000 0.983 60 R CB -0.637 29.741 30.300 0.129 0.000 0.874 60 R HN 0.586 nan 8.270 nan 0.000 0.451 61 L N 0.995 122.197 121.223 -0.036 0.000 2.027 61 L HA -0.129 4.213 4.340 0.002 0.000 0.206 61 L C 1.633 178.464 176.870 -0.064 0.000 1.074 61 L CA 1.862 56.678 54.840 -0.040 0.000 0.745 61 L CB -0.464 41.568 42.059 -0.044 0.000 0.898 61 L HN 0.041 nan 8.230 nan 0.000 0.433 62 Q N -0.709 119.023 119.800 -0.113 0.000 2.319 62 Q HA -0.044 4.298 4.340 0.002 0.000 0.202 62 Q C 0.734 176.637 176.000 -0.161 0.000 0.896 62 Q CA 0.643 56.372 55.803 -0.124 0.000 0.942 62 Q CB 0.080 28.738 28.738 -0.135 0.000 1.083 62 Q HN 0.735 nan 8.270 nan 0.000 0.510 63 D N 1.114 121.385 120.400 -0.215 0.000 3.877 63 D HA -0.287 4.355 4.640 0.002 0.000 0.210 63 D C 0.139 175.970 176.300 -0.781 0.000 1.449 63 D CA 1.993 55.785 54.000 -0.348 0.000 2.322 63 D CB -0.855 39.914 40.800 -0.052 0.000 1.269 63 D HN 0.160 nan 8.370 nan 0.000 0.404 64 K N 1.157 121.312 120.400 -0.408 0.000 2.604 64 K HA -0.023 4.298 4.320 0.002 0.000 0.278 64 K C 0.380 176.701 176.600 -0.465 0.000 0.975 64 K CA 0.436 56.524 56.287 -0.331 0.000 1.066 64 K CB 0.133 32.510 32.500 -0.204 0.000 0.840 64 K HN 0.234 nan 8.250 nan 0.000 0.491 65 I N 6.195 126.607 120.570 -0.263 0.000 2.556 65 I HA 0.042 4.214 4.170 0.002 0.000 0.284 65 I C 0.657 176.586 176.117 -0.314 0.000 1.114 65 I CA 0.179 61.345 61.300 -0.223 0.000 1.418 65 I CB -0.416 37.505 38.000 -0.132 0.000 1.394 65 I HN 0.530 nan 8.210 nan 0.000 0.552 66 I N 4.614 125.003 120.570 -0.301 0.000 2.603 66 I HA 0.539 4.710 4.170 0.002 0.000 0.300 66 I C -0.812 175.126 176.117 -0.298 0.000 1.017 66 I CA -0.646 60.511 61.300 -0.239 0.000 1.098 66 I CB 2.435 40.403 38.000 -0.053 0.000 1.279 66 I HN 0.382 nan 8.210 nan 0.000 0.437 67 H N 5.615 124.755 119.070 0.116 0.000 2.609 67 H HA 0.604 5.161 4.556 0.002 0.000 0.344 67 H C -1.311 174.113 175.328 0.160 0.000 1.040 67 H CA -0.402 55.680 56.048 0.057 0.000 1.216 67 H CB 1.839 31.588 29.762 -0.022 0.000 1.529 67 H HN 0.733 nan 8.280 nan 0.000 0.519 68 F N -0.406 119.594 119.950 0.083 0.000 2.645 68 F HA 0.551 5.079 4.527 0.002 0.000 0.310 68 F C -0.304 175.513 175.800 0.028 0.000 1.102 68 F CA -1.261 56.756 58.000 0.028 0.000 0.952 68 F CB 1.165 40.164 39.000 -0.002 0.000 1.326 68 F HN 0.351 nan 8.300 nan 0.000 0.456 69 S N 1.308 117.093 115.700 0.141 0.000 2.610 69 S HA 0.929 5.401 4.470 0.002 0.000 0.273 69 S C -0.501 174.175 174.600 0.126 0.000 1.274 69 S CA 0.031 58.260 58.200 0.049 0.000 1.023 69 S CB 1.402 64.627 63.200 0.043 0.000 0.962 69 S HN 1.686 nan 8.310 nan 0.000 0.523 70 A N 1.578 124.430 122.820 0.054 0.000 2.606 70 A HA 0.633 4.954 4.320 0.002 0.000 0.293 70 A C -1.179 176.433 177.584 0.046 0.000 1.082 70 A CA -1.080 51.009 52.037 0.088 0.000 0.685 70 A CB 0.924 19.985 19.000 0.101 0.000 1.284 70 A HN 0.776 nan 8.150 nan 0.000 0.408 71 N N 1.305 120.036 118.700 0.052 0.000 2.411 71 N HA 0.344 5.085 4.740 0.002 0.000 0.259 71 N C 1.066 176.592 175.510 0.027 0.000 1.103 71 N CA 0.590 53.664 53.050 0.040 0.000 0.954 71 N CB 1.696 40.210 38.487 0.045 0.000 1.085 71 N HN 0.765 nan 8.380 nan 0.000 0.485 72 A N 1.751 124.582 122.820 0.019 0.000 2.067 72 A HA -0.140 4.181 4.320 0.002 0.000 0.219 72 A C 2.231 179.827 177.584 0.019 0.000 1.158 72 A CA 0.940 52.984 52.037 0.011 0.000 0.661 72 A CB -0.545 18.462 19.000 0.012 0.000 0.801 72 A HN 0.878 nan 8.150 nan 0.000 0.452 73 C N -1.930 117.386 119.300 0.028 0.000 2.432 73 C HA 0.214 4.675 4.460 0.002 0.000 0.282 73 C C 2.037 177.043 174.990 0.027 0.000 1.388 73 C CA 0.754 59.792 59.018 0.033 0.000 1.777 73 C CB -1.444 26.321 27.740 0.041 0.000 1.882 73 C HN 0.453 nan 8.230 nan 0.000 0.520 74 L N 0.620 121.858 121.223 0.024 0.000 2.638 74 L HA 0.347 4.688 4.340 0.002 0.000 0.232 74 L C 1.578 178.455 176.870 0.010 0.000 1.099 74 L CA 0.279 55.131 54.840 0.020 0.000 0.883 74 L CB -0.271 41.803 42.059 0.025 0.000 1.136 74 L HN 0.238 nan 8.230 nan 0.000 0.492 75 A N 1.736 124.558 122.820 0.003 0.000 2.347 75 A HA 0.470 4.791 4.320 0.002 0.000 0.287 75 A C -2.363 175.196 177.584 -0.041 0.000 1.199 75 A CA -1.190 50.838 52.037 -0.015 0.000 0.851 75 A CB -0.411 18.575 19.000 -0.023 0.000 1.118 75 A HN -0.102 nan 8.150 nan 0.000 0.525 76 P HA 0.131 nan 4.420 nan 0.000 0.271 76 P C 1.116 178.341 177.300 -0.124 0.000 1.216 76 P CA -0.330 62.735 63.100 -0.058 0.000 0.776 76 P CB 0.487 32.164 31.700 -0.039 0.000 0.881 77 I N -0.343 120.127 120.570 -0.167 0.000 2.454 77 I HA -0.200 3.972 4.170 0.002 0.000 0.254 77 I C 1.237 177.200 176.117 -0.257 0.000 1.156 77 I CA 1.390 62.486 61.300 -0.339 0.000 1.433 77 I CB -1.005 36.742 38.000 -0.422 0.000 1.082 77 I HN 0.147 nan 8.210 nan 0.000 0.432 78 C N 1.971 121.193 119.300 -0.130 0.000 2.449 78 C HA -0.060 4.402 4.460 0.002 0.000 0.283 78 C C 2.866 177.820 174.990 -0.061 0.000 1.453 78 C CA 1.465 60.437 59.018 -0.078 0.000 1.779 78 C CB -1.717 25.993 27.740 -0.050 0.000 1.779 78 C HN 0.718 nan 8.230 nan 0.000 0.546 79 T N -2.129 112.382 114.554 -0.071 0.000 3.148 79 T HA 0.147 4.499 4.350 0.002 0.000 0.253 79 T C 0.998 175.682 174.700 -0.027 0.000 1.134 79 T CA 0.725 62.804 62.100 -0.035 0.000 1.051 79 T CB -0.295 68.560 68.868 -0.021 0.000 0.959 79 T HN 0.510 nan 8.240 nan 0.000 0.525 80 L N 0.333 121.500 121.223 -0.093 0.000 2.769 80 L HA 0.368 4.710 4.340 0.002 0.000 0.240 80 L C 0.588 177.480 176.870 0.037 0.000 1.163 80 L CA -0.651 54.117 54.840 -0.118 0.000 0.962 80 L CB -0.501 41.291 42.059 -0.446 0.000 1.258 80 L HN 0.286 nan 8.230 nan 0.000 0.513 81 H N 0.862 119.923 119.070 -0.015 0.000 3.070 81 H HA -0.028 4.529 4.556 0.002 0.000 0.313 81 H C 0.301 175.678 175.328 0.081 0.000 0.997 81 H CA 0.519 56.568 56.048 0.002 0.000 1.438 81 H CB 0.073 29.763 29.762 -0.121 0.000 1.455 81 H HN 0.135 nan 8.280 nan 0.000 0.575 82 H N 1.017 119.997 119.070 -0.151 0.000 2.862 82 H HA -0.159 4.398 4.556 0.002 0.000 0.290 82 H C -0.831 174.558 175.328 0.102 0.000 1.211 82 H CA 0.769 56.809 56.048 -0.012 0.000 1.140 82 H CB -2.161 27.574 29.762 -0.045 0.000 1.341 82 H HN 0.239 nan 8.280 nan 0.000 0.392 83 V N -0.700 119.372 119.914 0.263 0.000 2.628 83 V HA 0.806 4.927 4.120 0.002 0.000 0.306 83 V C 0.588 176.830 176.094 0.247 0.000 1.045 83 V CA -0.467 61.947 62.300 0.189 0.000 0.905 83 V CB 2.252 34.139 31.823 0.108 0.000 0.997 83 V HN 0.529 nan 8.190 nan 0.000 0.436 84 A N 3.809 126.725 122.820 0.161 0.000 2.292 84 A HA 0.793 5.115 4.320 0.002 0.000 0.319 84 A C -0.648 177.000 177.584 0.107 0.000 1.206 84 A CA -0.451 51.695 52.037 0.181 0.000 0.835 84 A CB 1.036 20.088 19.000 0.088 0.000 1.164 84 A HN 0.664 nan 8.150 nan 0.000 0.505 85 V N 2.377 122.381 119.914 0.151 0.000 2.435 85 V HA 0.553 4.674 4.120 0.002 0.000 0.290 85 V C 0.149 176.278 176.094 0.059 0.000 1.030 85 V CA -0.266 62.080 62.300 0.076 0.000 0.881 85 V CB 1.712 33.605 31.823 0.117 0.000 0.983 85 V HN 0.916 nan 8.190 nan 0.000 0.445 86 T N 3.228 117.782 114.554 0.001 0.000 2.809 86 T HA 0.565 4.917 4.350 0.002 0.000 0.284 86 T C 0.167 174.823 174.700 -0.073 0.000 0.992 86 T CA -0.494 61.583 62.100 -0.039 0.000 0.957 86 T CB 1.505 70.333 68.868 -0.067 0.000 0.942 86 T HN 0.927 nan 8.240 nan 0.000 0.439 87 T N -0.769 113.740 114.554 -0.074 0.000 2.922 87 T HA 0.451 4.803 4.350 0.002 0.000 0.281 87 T C 1.541 176.157 174.700 -0.139 0.000 1.005 87 T CA -0.649 61.402 62.100 -0.082 0.000 0.982 87 T CB 1.041 69.886 68.868 -0.039 0.000 1.158 87 T HN 0.186 nan 8.240 nan 0.000 0.566 88 V N 1.450 121.293 119.914 -0.118 0.000 2.392 88 V HA -0.146 3.975 4.120 0.002 0.000 0.249 88 V C 2.613 178.637 176.094 -0.117 0.000 1.059 88 V CA 2.530 64.752 62.300 -0.130 0.000 1.051 88 V CB -1.028 30.745 31.823 -0.083 0.000 0.658 88 V HN 0.958 nan 8.190 nan 0.000 0.455 89 E N 0.000 120.152 120.200 -0.081 0.000 2.418 89 E HA -0.036 4.315 4.350 0.002 0.000 0.197 89 E C 2.102 178.662 176.600 -0.067 0.000 1.026 89 E CA 1.137 57.502 56.400 -0.059 0.000 0.862 89 E CB -0.716 28.963 29.700 -0.034 0.000 0.799 89 E HN 0.605 nan 8.360 nan 0.000 0.518 90 G N 2.335 111.076 108.800 -0.099 0.000 2.484 90 G HA2 -0.090 3.871 3.960 0.002 0.000 0.218 90 G HA3 -0.090 3.871 3.960 0.002 0.000 0.218 90 G C 1.702 176.512 174.900 -0.150 0.000 1.130 90 G CA 0.777 45.814 45.100 -0.105 0.000 0.784 90 G HN 0.468 nan 8.290 nan 0.000 0.543 91 I N -3.272 117.162 120.570 -0.228 0.000 3.854 91 I HA 0.571 4.743 4.170 0.002 0.000 0.312 91 I C 0.759 176.852 176.117 -0.040 0.000 1.273 91 I CA 0.355 61.498 61.300 -0.262 0.000 1.298 91 I CB 0.689 38.265 38.000 -0.706 0.000 1.071 91 I HN 0.111 nan 8.210 nan 0.000 0.428 92 G N 0.692 109.476 108.800 -0.026 0.000 2.325 92 G HA2 0.452 4.413 3.960 0.002 0.000 0.297 92 G HA3 0.452 4.413 3.960 0.002 0.000 0.297 92 G C -1.340 173.568 174.900 0.015 0.000 1.448 92 G CA 0.003 45.123 45.100 0.033 0.000 0.838 92 G HN 0.534 nan 8.290 nan 0.000 0.579 93 S N -2.113 113.601 115.700 0.023 0.000 2.588 93 S HA 0.652 5.123 4.470 0.002 0.000 0.269 93 S C 0.969 175.580 174.600 0.019 0.000 1.157 93 S CA 0.717 58.926 58.200 0.015 0.000 0.824 93 S CB 1.206 64.409 63.200 0.005 0.000 1.126 93 S HN 2.104 nan 8.310 nan 0.000 0.464 94 T N -1.083 113.480 114.554 0.016 0.000 3.051 94 T HA 0.089 4.441 4.350 0.002 0.000 0.269 94 T C 0.971 175.678 174.700 0.012 0.000 1.127 94 T CA 0.868 62.977 62.100 0.015 0.000 1.107 94 T CB -0.548 68.328 68.868 0.013 0.000 0.898 94 T HN 0.666 nan 8.240 nan 0.000 0.517 95 K N 0.736 121.143 120.400 0.010 0.000 2.361 95 K HA 0.140 4.461 4.320 0.002 0.000 0.194 95 K C 1.973 178.579 176.600 0.010 0.000 1.032 95 K CA 0.893 57.185 56.287 0.009 0.000 1.048 95 K CB 0.481 32.985 32.500 0.006 0.000 0.842 95 K HN 0.622 nan 8.250 nan 0.000 0.526 96 T N -1.802 112.760 114.554 0.012 0.000 3.257 96 T HA 0.313 4.664 4.350 0.002 0.000 0.176 96 T C 0.150 174.860 174.700 0.017 0.000 0.892 96 T CA -0.614 61.494 62.100 0.014 0.000 1.147 96 T CB 0.351 69.228 68.868 0.015 0.000 1.840 96 T HN -0.145 nan 8.240 nan 0.000 0.375 97 R N 0.184 120.698 120.500 0.023 0.000 2.584 97 R HA 0.563 4.904 4.340 0.002 0.000 0.276 97 R C -1.279 175.046 176.300 0.042 0.000 1.046 97 R CA -0.680 55.437 56.100 0.027 0.000 0.906 97 R CB 2.155 32.468 30.300 0.022 0.000 1.215 97 R HN 0.353 nan 8.270 nan 0.000 0.449 98 L N 2.695 123.947 121.223 0.048 0.000 2.461 98 L HA 0.148 4.490 4.340 0.002 0.000 0.272 98 L C 0.986 177.920 176.870 0.107 0.000 1.197 98 L CA -0.133 54.754 54.840 0.077 0.000 0.836 98 L CB 0.147 42.250 42.059 0.074 0.000 1.105 98 L HN 0.427 nan 8.230 nan 0.000 0.477 99 H N 3.985 123.088 119.070 0.055 0.000 2.707 99 H HA 0.059 4.616 4.556 0.002 0.000 0.359 99 H C -1.807 173.606 175.328 0.143 0.000 1.113 99 H CA -1.368 54.735 56.048 0.091 0.000 1.422 99 H CB 1.713 31.523 29.762 0.080 0.000 1.443 99 H HN 0.339 nan 8.280 nan 0.000 0.591 100 P HA -0.196 nan 4.420 nan 0.000 0.217 100 P C 1.701 179.313 177.300 0.519 0.000 1.151 100 P CA 0.945 64.160 63.100 0.191 0.000 0.849 100 P CB 0.265 32.072 31.700 0.179 0.000 0.787 101 V N -0.467 119.858 119.914 0.685 0.000 2.332 101 V HA -0.299 3.823 4.120 0.002 0.000 0.248 101 V C 2.457 178.855 176.094 0.508 0.000 1.055 101 V CA 1.931 64.579 62.300 0.580 0.000 1.038 101 V CB -1.220 30.765 31.823 0.269 0.000 0.651 101 V HN 0.207 nan 8.190 nan 0.000 0.450 102 Q N -0.472 119.542 119.800 0.357 0.000 2.079 102 Q HA -0.224 4.118 4.340 0.002 0.000 0.200 102 Q C 2.378 178.489 176.000 0.184 0.000 0.974 102 Q CA 1.683 57.623 55.803 0.228 0.000 0.840 102 Q CB -0.200 28.632 28.738 0.158 0.000 0.898 102 Q HN 0.731 nan 8.270 nan 0.000 0.430 103 E N 0.764 121.073 120.200 0.182 0.000 2.077 103 E HA -0.248 4.103 4.350 0.002 0.000 0.193 103 E C 2.041 178.695 176.600 0.089 0.000 0.989 103 E CA 0.926 57.391 56.400 0.108 0.000 0.800 103 E CB 0.149 29.899 29.700 0.083 0.000 0.746 103 E HN 0.026 nan 8.360 nan 0.000 0.452 104 R N 0.638 121.241 120.500 0.172 0.000 2.075 104 R HA 0.001 4.342 4.340 0.002 0.000 0.232 104 R C 2.334 178.644 176.300 0.017 0.000 1.126 104 R CA 1.142 57.312 56.100 0.116 0.000 0.963 104 R CB -0.550 29.912 30.300 0.270 0.000 0.858 104 R HN 0.341 nan 8.270 nan 0.000 0.435 105 I N -0.278 120.331 120.570 0.066 0.000 2.315 105 I HA -0.199 3.972 4.170 0.002 0.000 0.248 105 I C 1.785 177.841 176.117 -0.101 0.000 1.117 105 I CA 1.402 62.627 61.300 -0.125 0.000 1.404 105 I CB -0.144 37.811 38.000 -0.075 0.000 1.071 105 I HN 0.261 nan 8.210 nan 0.000 0.419 106 A N 0.678 123.475 122.820 -0.039 0.000 1.877 106 A HA -0.218 4.103 4.320 0.002 0.000 0.216 106 A C 2.286 179.780 177.584 -0.150 0.000 1.186 106 A CA 1.674 53.674 52.037 -0.061 0.000 0.620 106 A CB -0.474 18.515 19.000 -0.017 0.000 0.822 106 A HN 0.395 nan 8.150 nan 0.000 0.443 107 K N 0.049 120.354 120.400 -0.158 0.000 2.296 107 K HA 0.050 4.371 4.320 0.002 0.000 0.200 107 K C 1.397 177.722 176.600 -0.459 0.000 1.048 107 K CA 1.033 57.166 56.287 -0.257 0.000 0.966 107 K CB 0.021 32.435 32.500 -0.143 0.000 0.754 107 K HN 0.351 nan 8.250 nan 0.000 0.466 108 S N 0.259 115.759 115.700 -0.334 0.000 2.631 108 S HA 0.022 4.494 4.470 0.002 0.000 0.217 108 S C -0.398 174.071 174.600 -0.218 0.000 0.958 108 S CA -0.122 57.914 58.200 -0.274 0.000 0.920 108 S CB -0.183 62.917 63.200 -0.168 0.000 0.776 108 S HN 0.312 nan 8.310 nan 0.000 0.517 109 H N -1.148 117.884 119.070 -0.064 0.000 2.862 109 H HA -0.146 4.412 4.556 0.002 0.000 0.290 109 H C 1.098 176.375 175.328 -0.085 0.000 1.211 109 H CA 0.656 56.668 56.048 -0.061 0.000 1.140 109 H CB -1.790 27.942 29.762 -0.049 0.000 1.341 109 H HN 0.509 nan 8.280 nan 0.000 0.392 110 G N -0.163 108.592 108.800 -0.075 0.000 3.141 110 G HA2 0.191 4.152 3.960 0.002 0.000 0.218 110 G HA3 0.191 4.152 3.960 0.002 0.000 0.218 110 G C 0.390 175.235 174.900 -0.092 0.000 1.170 110 G CA 0.699 45.727 45.100 -0.120 0.000 0.769 110 G HN 0.321 nan 8.290 nan 0.000 0.546 111 S N -0.652 115.020 115.700 -0.047 0.000 2.659 111 S HA 0.463 4.935 4.470 0.002 0.000 0.312 111 S C 0.462 175.060 174.600 -0.003 0.000 1.114 111 S CA -0.632 57.554 58.200 -0.023 0.000 1.063 111 S CB 1.561 64.755 63.200 -0.011 0.000 0.996 111 S HN 0.356 nan 8.310 nan 0.000 0.478 112 Q N 1.735 121.531 119.800 -0.008 0.000 2.339 112 Q HA 0.071 4.412 4.340 0.002 0.000 0.193 112 Q C 2.313 178.321 176.000 0.013 0.000 0.998 112 Q CA 0.950 56.752 55.803 -0.001 0.000 0.847 112 Q CB -0.498 28.227 28.738 -0.021 0.000 0.988 112 Q HN 0.964 nan 8.270 nan 0.000 0.558 113 C N -0.332 118.978 119.300 0.017 0.000 2.432 113 C HA 0.286 4.748 4.460 0.002 0.000 0.280 113 C C 1.754 176.794 174.990 0.084 0.000 1.353 113 C CA 0.477 59.520 59.018 0.043 0.000 1.766 113 C CB -1.114 26.647 27.740 0.035 0.000 1.924 113 C HN 0.882 nan 8.230 nan 0.000 0.509 114 G N -0.657 108.189 108.800 0.078 0.000 2.179 114 G HA2 -0.355 3.606 3.960 0.002 0.000 0.260 114 G HA3 -0.355 3.606 3.960 0.002 0.000 0.260 114 G C 0.441 175.406 174.900 0.108 0.000 0.977 114 G CA 0.498 45.642 45.100 0.074 0.000 0.641 114 G HN 0.574 nan 8.290 nan 0.000 0.533 115 F N 1.447 121.396 119.950 -0.001 0.000 2.234 115 F HA -0.026 4.503 4.527 0.002 0.000 0.299 115 F C 2.862 178.672 175.800 0.017 0.000 1.087 115 F CA 2.389 60.394 58.000 0.008 0.000 1.340 115 F CB -0.224 38.779 39.000 0.005 0.000 1.031 115 F HN 0.591 nan 8.300 nan 0.000 0.500 116 C N -1.767 117.615 119.300 0.137 0.000 2.539 116 C HA 0.089 4.551 4.460 0.002 0.000 0.268 116 C C 2.420 177.428 174.990 0.031 0.000 1.395 116 C CA 0.635 59.699 59.018 0.076 0.000 1.757 116 C CB -1.647 26.152 27.740 0.099 0.000 1.851 116 C HN 0.376 nan 8.230 nan 0.000 0.545 117 T N 2.848 117.411 114.554 0.014 0.000 2.708 117 T HA -0.058 4.293 4.350 0.002 0.000 0.266 117 T C -0.281 174.436 174.700 0.030 0.000 1.037 117 T CA 2.289 64.404 62.100 0.025 0.000 1.146 117 T CB -1.374 67.506 68.868 0.019 0.000 0.865 117 T HN 0.415 nan 8.240 nan 0.000 0.435 118 P HA -0.092 nan 4.420 nan 0.000 0.216 118 P C 1.775 179.079 177.300 0.006 0.000 1.153 118 P CA 1.334 64.417 63.100 -0.027 0.000 0.858 118 P CB -0.514 31.133 31.700 -0.089 0.000 0.789 119 G N -0.626 108.181 108.800 0.011 0.000 2.418 119 G HA2 -0.228 3.733 3.960 0.002 0.000 0.217 119 G HA3 -0.228 3.733 3.960 0.002 0.000 0.217 119 G C 1.531 176.514 174.900 0.139 0.000 1.158 119 G CA 0.565 45.700 45.100 0.058 0.000 0.771 119 G HN 0.239 nan 8.290 nan 0.000 0.545 120 I N 0.181 120.850 120.570 0.165 0.000 2.252 120 I HA -0.121 4.050 4.170 0.002 0.000 0.245 120 I C 2.760 179.085 176.117 0.347 0.000 1.102 120 I CA 0.312 61.777 61.300 0.275 0.000 1.385 120 I CB -0.158 37.927 38.000 0.141 0.000 1.064 120 I HN 0.016 nan 8.210 nan 0.000 0.414 121 V N 0.472 120.526 119.914 0.234 0.000 2.332 121 V HA -0.306 3.816 4.120 0.002 0.000 0.248 121 V C 2.508 178.664 176.094 0.103 0.000 1.055 121 V CA 1.623 64.037 62.300 0.189 0.000 1.038 121 V CB -0.427 31.465 31.823 0.115 0.000 0.651 121 V HN 0.368 nan 8.190 nan 0.000 0.450 122 M N -0.693 118.952 119.600 0.074 0.000 2.200 122 M HA -0.071 4.410 4.480 0.002 0.000 0.265 122 M C 2.423 178.767 176.300 0.073 0.000 1.066 122 M CA 1.429 56.754 55.300 0.040 0.000 1.127 122 M CB -1.465 31.135 32.600 0.001 0.000 1.379 122 M HN 0.322 nan 8.290 nan 0.000 0.420 123 S N 0.605 116.374 115.700 0.115 0.000 2.370 123 S HA -0.170 4.302 4.470 0.002 0.000 0.226 123 S C 1.863 176.416 174.600 -0.078 0.000 1.033 123 S CA 1.525 59.756 58.200 0.051 0.000 1.011 123 S CB -0.262 63.037 63.200 0.166 0.000 0.852 123 S HN 0.403 nan 8.310 nan 0.000 0.457 124 M N 0.263 119.873 119.600 0.017 0.000 2.156 124 M HA 0.013 4.495 4.480 0.002 0.000 0.264 124 M C 1.737 177.865 176.300 -0.287 0.000 1.067 124 M CA 1.362 56.520 55.300 -0.238 0.000 1.131 124 M CB -0.750 31.519 32.600 -0.553 0.000 1.368 124 M HN 0.364 nan 8.290 nan 0.000 0.416 125 Y N 0.302 120.422 120.300 -0.300 0.000 2.165 125 Y HA -0.242 4.310 4.550 0.002 0.000 0.286 125 Y C 2.030 177.766 175.900 -0.272 0.000 1.155 125 Y CA 2.520 60.420 58.100 -0.334 0.000 1.164 125 Y CB -0.756 37.503 38.460 -0.334 0.000 0.978 125 Y HN 0.283 nan 8.280 nan 0.000 0.513 126 T N 1.072 115.551 114.554 -0.126 0.000 2.746 126 T HA -0.190 4.162 4.350 0.002 0.000 0.267 126 T C 1.784 176.352 174.700 -0.220 0.000 1.039 126 T CA 1.372 63.378 62.100 -0.156 0.000 1.142 126 T CB -0.643 68.200 68.868 -0.042 0.000 0.866 126 T HN 0.319 nan 8.240 nan 0.000 0.444 127 L N 1.216 122.296 121.223 -0.237 0.000 1.989 127 L HA 0.004 4.345 4.340 0.002 0.000 0.211 127 L C 2.136 178.850 176.870 -0.261 0.000 1.071 127 L CA 1.704 56.402 54.840 -0.236 0.000 0.749 127 L CB -0.819 41.073 42.059 -0.278 0.000 0.890 127 L HN 0.245 nan 8.230 nan 0.000 0.431 128 L N -0.870 120.138 121.223 -0.358 0.000 2.191 128 L HA -0.179 4.162 4.340 0.002 0.000 0.212 128 L C 2.668 179.325 176.870 -0.354 0.000 1.103 128 L CA 1.066 55.688 54.840 -0.364 0.000 0.769 128 L CB -0.459 41.320 42.059 -0.467 0.000 0.908 128 L HN 0.274 nan 8.230 nan 0.000 0.438 129 R N 0.191 120.411 120.500 -0.466 0.000 2.189 129 R HA -0.053 4.289 4.340 0.002 0.000 0.218 129 R C 1.919 178.092 176.300 -0.212 0.000 1.074 129 R CA 1.002 56.836 56.100 -0.443 0.000 0.991 129 R CB -0.127 29.772 30.300 -0.669 0.000 0.883 129 R HN 0.361 nan 8.270 nan 0.000 0.457 130 N N -0.855 117.756 118.700 -0.149 0.000 2.402 130 N HA -0.049 4.692 4.740 0.002 0.000 0.174 130 N C -0.322 175.149 175.510 -0.064 0.000 1.027 130 N CA 0.485 53.503 53.050 -0.053 0.000 0.891 130 N CB 0.450 38.916 38.487 -0.036 0.000 1.016 130 N HN 0.035 nan 8.380 nan 0.000 0.439 131 Q N 0.187 119.927 119.800 -0.100 0.000 2.786 131 Q HA 0.334 4.675 4.340 0.002 0.000 0.240 131 Q C -2.409 173.535 176.000 -0.093 0.000 0.928 131 Q CA -1.706 54.050 55.803 -0.079 0.000 0.721 131 Q CB 1.853 30.550 28.738 -0.068 0.000 1.318 131 Q HN -0.092 nan 8.270 nan 0.000 0.474 132 P HA -0.103 nan 4.420 nan 0.000 0.219 132 P C -0.544 176.741 177.300 -0.024 0.000 1.146 132 P CA 1.110 64.171 63.100 -0.066 0.000 0.808 132 P CB 0.422 32.096 31.700 -0.043 0.000 0.779 133 E N -0.379 119.813 120.200 -0.013 0.000 2.675 133 E HA 0.208 4.560 4.350 0.002 0.000 0.236 133 E C -2.495 174.110 176.600 0.009 0.000 1.059 133 E CA -1.909 54.500 56.400 0.016 0.000 0.775 133 E CB 1.552 31.267 29.700 0.024 0.000 1.356 133 E HN 0.173 nan 8.360 nan 0.000 0.403 134 P HA 0.084 nan 4.420 nan 0.000 0.276 134 P C 0.089 177.406 177.300 0.028 0.000 1.261 134 P CA -0.315 62.786 63.100 0.001 0.000 0.800 134 P CB 0.745 32.432 31.700 -0.021 0.000 1.066 135 T N -3.109 111.457 114.554 0.021 0.000 2.847 135 T HA 0.181 4.532 4.350 0.002 0.000 0.279 135 T C 1.442 176.173 174.700 0.051 0.000 0.984 135 T CA -0.632 61.488 62.100 0.033 0.000 0.988 135 T CB -0.005 68.876 68.868 0.021 0.000 1.040 135 T HN 0.054 nan 8.240 nan 0.000 0.528 136 V N 1.441 121.392 119.914 0.061 0.000 2.392 136 V HA -0.140 3.982 4.120 0.002 0.000 0.249 136 V C 2.696 178.833 176.094 0.072 0.000 1.059 136 V CA 2.102 64.450 62.300 0.080 0.000 1.051 136 V CB -1.102 30.765 31.823 0.072 0.000 0.658 136 V HN 0.856 nan 8.190 nan 0.000 0.455 137 E N 0.144 120.371 120.200 0.046 0.000 2.047 137 E HA -0.188 4.163 4.350 0.002 0.000 0.191 137 E C 2.206 178.819 176.600 0.021 0.000 0.987 137 E CA 1.322 57.742 56.400 0.034 0.000 0.799 137 E CB -0.315 29.397 29.700 0.020 0.000 0.752 137 E HN 0.658 nan 8.360 nan 0.000 0.449 138 E N 0.158 120.362 120.200 0.006 0.000 2.110 138 E HA -0.166 4.185 4.350 0.002 0.000 0.193 138 E C 2.095 178.668 176.600 -0.046 0.000 0.988 138 E CA 0.883 57.267 56.400 -0.027 0.000 0.804 138 E CB -0.180 29.498 29.700 -0.035 0.000 0.745 138 E HN 0.268 nan 8.360 nan 0.000 0.458 139 I N 1.022 121.598 120.570 0.010 0.000 2.142 139 I HA -0.285 3.887 4.170 0.002 0.000 0.240 139 I C 2.684 178.871 176.117 0.118 0.000 1.078 139 I CA 1.282 62.616 61.300 0.056 0.000 1.343 139 I CB -0.306 37.806 38.000 0.187 0.000 1.046 139 I HN 0.134 nan 8.210 nan 0.000 0.405 140 E N 0.900 121.197 120.200 0.162 0.000 2.085 140 E HA -0.286 4.065 4.350 0.002 0.000 0.194 140 E C 1.574 178.245 176.600 0.117 0.000 0.994 140 E CA 1.599 58.122 56.400 0.206 0.000 0.801 140 E CB 0.019 29.802 29.700 0.138 0.000 0.743 140 E HN 0.353 nan 8.360 nan 0.000 0.453 141 D N -0.354 120.056 120.400 0.017 0.000 2.309 141 D HA -0.074 4.567 4.640 0.002 0.000 0.212 141 D C 1.487 177.715 176.300 -0.120 0.000 0.968 141 D CA 0.860 54.841 54.000 -0.032 0.000 0.882 141 D CB -0.085 40.694 40.800 -0.034 0.000 0.918 141 D HN 0.271 nan 8.370 nan 0.000 0.503 142 A N -0.743 121.905 122.820 -0.287 0.000 2.121 142 A HA -0.082 4.239 4.320 0.002 0.000 0.218 142 A C 1.153 178.356 177.584 -0.635 0.000 1.154 142 A CA 0.650 52.347 52.037 -0.565 0.000 0.679 142 A CB -0.502 17.952 19.000 -0.911 0.000 0.795 142 A HN 0.253 nan 8.150 nan 0.000 0.458 143 F N -1.033 118.935 119.950 0.031 0.000 2.735 143 F HA 0.197 4.725 4.527 0.002 0.000 0.304 143 F C 1.782 177.586 175.800 0.007 0.000 1.119 143 F CA -0.313 57.711 58.000 0.040 0.000 1.280 143 F CB 0.172 39.217 39.000 0.074 0.000 0.994 143 F HN 0.149 nan 8.300 nan 0.000 0.520 144 Q N 0.493 120.349 119.800 0.093 0.000 2.226 144 Q HA -0.100 4.242 4.340 0.002 0.000 0.204 144 Q C 2.247 178.290 176.000 0.071 0.000 0.975 144 Q CA 1.310 57.147 55.803 0.056 0.000 0.866 144 Q CB -0.186 28.564 28.738 0.021 0.000 0.915 144 Q HN 0.573 nan 8.270 nan 0.000 0.440 145 G N -0.003 108.852 108.800 0.091 0.000 3.141 145 G HA2 0.021 3.982 3.960 0.002 0.000 0.218 145 G HA3 0.021 3.982 3.960 0.002 0.000 0.218 145 G C 0.107 175.087 174.900 0.132 0.000 1.170 145 G CA -0.251 44.906 45.100 0.093 0.000 0.769 145 G HN 0.117 nan 8.290 nan 0.000 0.546 146 N N 0.388 119.198 118.700 0.182 0.000 2.314 146 N HA 0.467 5.209 4.740 0.002 0.000 0.294 146 N C -1.285 174.360 175.510 0.225 0.000 1.029 146 N CA -0.354 52.823 53.050 0.211 0.000 0.845 146 N CB 2.552 41.212 38.487 0.288 0.000 1.321 146 N HN -0.047 nan 8.380 nan 0.000 0.481 147 L N 1.102 122.457 121.223 0.219 0.000 2.334 147 L HA 0.579 4.921 4.340 0.002 0.000 0.276 147 L C -0.362 176.648 176.870 0.233 0.000 1.014 147 L CA -0.819 54.183 54.840 0.271 0.000 0.815 147 L CB 2.053 44.224 42.059 0.186 0.000 1.268 147 L HN 0.509 nan 8.230 nan 0.000 0.428 148 C N 2.566 121.981 119.300 0.191 0.000 2.481 148 C HA 0.485 4.947 4.460 0.002 0.000 0.324 148 C C 0.918 175.786 174.990 -0.204 0.000 1.170 148 C CA -0.590 58.372 59.018 -0.092 0.000 1.361 148 C CB 1.592 29.145 27.740 -0.311 0.000 1.977 148 C HN 0.970 nan 8.230 nan 0.000 0.459 149 R N 2.530 122.970 120.500 -0.101 0.000 2.254 149 R HA 0.247 4.589 4.340 0.002 0.000 0.195 149 R C 1.405 177.634 176.300 -0.119 0.000 0.957 149 R CA 1.493 57.541 56.100 -0.086 0.000 1.024 149 R CB -0.684 29.597 30.300 -0.032 0.000 0.952 149 R HN 0.874 nan 8.270 nan 0.000 0.484 150 C N -1.537 117.679 119.300 -0.140 0.000 2.513 150 C HA 0.154 4.616 4.460 0.002 0.000 0.292 150 C C 2.273 177.178 174.990 -0.142 0.000 1.359 150 C CA 0.887 59.838 59.018 -0.111 0.000 1.778 150 C CB -0.096 27.599 27.740 -0.075 0.000 2.180 150 C HN 0.644 nan 8.230 nan 0.000 0.509 151 T N -2.259 112.164 114.554 -0.219 0.000 3.051 151 T HA 0.285 4.636 4.350 0.002 0.000 0.255 151 T C 1.639 176.222 174.700 -0.195 0.000 1.085 151 T CA 1.298 63.284 62.100 -0.191 0.000 1.109 151 T CB -0.252 68.501 68.868 -0.190 0.000 0.921 151 T HN 0.900 nan 8.240 nan 0.000 0.488 152 G N 0.857 109.476 108.800 -0.301 0.000 2.168 152 G HA2 -0.369 3.593 3.960 0.002 0.000 0.257 152 G HA3 -0.369 3.593 3.960 0.002 0.000 0.257 152 G C 0.584 175.462 174.900 -0.037 0.000 0.997 152 G CA 0.595 45.594 45.100 -0.168 0.000 0.708 152 G HN 0.675 nan 8.290 nan 0.000 0.520 153 Y N -3.035 117.245 120.300 -0.033 0.000 3.049 153 Y HA -0.403 4.149 4.550 0.002 0.000 0.478 153 Y C 2.370 178.235 175.900 -0.057 0.000 1.177 153 Y CA 2.379 60.447 58.100 -0.053 0.000 2.663 153 Y CB -1.513 36.930 38.460 -0.029 0.000 0.854 153 Y HN 0.456 nan 8.280 nan 0.000 0.525 154 R N 1.195 121.761 120.500 0.109 0.000 2.159 154 R HA -0.208 4.134 4.340 0.002 0.000 0.249 154 R C -0.919 175.387 176.300 0.011 0.000 1.136 154 R CA 2.893 59.026 56.100 0.055 0.000 0.951 154 R CB -1.624 28.700 30.300 0.039 0.000 0.876 154 R HN 0.434 nan 8.270 nan 0.000 0.440 155 P HA -0.080 nan 4.420 nan 0.000 0.219 155 P C 1.723 178.944 177.300 -0.132 0.000 1.150 155 P CA 1.180 64.252 63.100 -0.045 0.000 0.814 155 P CB -0.193 31.494 31.700 -0.023 0.000 0.787 156 I N -0.540 119.925 120.570 -0.175 0.000 2.226 156 I HA -0.214 3.957 4.170 0.002 0.000 0.245 156 I C 2.653 178.571 176.117 -0.332 0.000 1.100 156 I CA 1.280 62.357 61.300 -0.372 0.000 1.374 156 I CB -0.666 37.142 38.000 -0.320 0.000 1.057 156 I HN -0.141 nan 8.210 nan 0.000 0.413 157 L N -0.012 121.156 121.223 -0.091 0.000 2.056 157 L HA -0.211 4.130 4.340 0.002 0.000 0.207 157 L C 2.691 179.603 176.870 0.069 0.000 1.078 157 L CA 1.288 56.164 54.840 0.059 0.000 0.749 157 L CB -0.556 41.561 42.059 0.097 0.000 0.901 157 L HN 0.350 nan 8.230 nan 0.000 0.433 158 Q N 0.023 119.830 119.800 0.012 0.000 2.084 158 Q HA -0.168 4.174 4.340 0.002 0.000 0.202 158 Q C 2.143 178.143 176.000 0.001 0.000 0.978 158 Q CA 1.671 57.483 55.803 0.016 0.000 0.844 158 Q CB -0.170 28.571 28.738 0.005 0.000 0.898 158 Q HN 0.532 nan 8.270 nan 0.000 0.426 159 G N -0.070 108.684 108.800 -0.076 0.000 2.421 159 G HA2 -0.232 3.730 3.960 0.002 0.000 0.216 159 G HA3 -0.232 3.730 3.960 0.002 0.000 0.216 159 G C 0.927 175.881 174.900 0.091 0.000 1.171 159 G CA 0.537 45.580 45.100 -0.095 0.000 0.775 159 G HN 0.324 nan 8.290 nan 0.000 0.543 160 F N 0.645 120.679 119.950 0.141 0.000 2.558 160 F HA 0.247 4.775 4.527 0.002 0.000 0.298 160 F C 2.460 178.416 175.800 0.259 0.000 1.119 160 F CA -0.130 58.056 58.000 0.311 0.000 1.451 160 F CB -0.339 38.886 39.000 0.375 0.000 1.091 160 F HN 0.083 nan 8.300 nan 0.000 0.563 161 R N -0.094 120.592 120.500 0.309 0.000 2.193 161 R HA -0.152 4.190 4.340 0.002 0.000 0.229 161 R C 2.143 178.520 176.300 0.128 0.000 1.110 161 R CA 1.498 57.718 56.100 0.200 0.000 0.988 161 R CB -0.475 29.901 30.300 0.127 0.000 0.871 161 R HN 0.186 nan 8.270 nan 0.000 0.458 162 T N -0.597 113.984 114.554 0.045 0.000 2.977 162 T HA -0.097 4.255 4.350 0.002 0.000 0.271 162 T C 1.097 175.723 174.700 -0.124 0.000 1.105 162 T CA 1.000 63.044 62.100 -0.093 0.000 1.116 162 T CB -0.218 68.511 68.868 -0.231 0.000 0.878 162 T HN 0.311 nan 8.240 nan 0.000 0.509 163 F N 1.151 121.163 119.950 0.104 0.000 2.789 163 F HA 0.473 5.002 4.527 0.002 0.000 0.300 163 F C 1.444 177.269 175.800 0.042 0.000 1.132 163 F CA -0.468 57.571 58.000 0.065 0.000 1.404 163 F CB 0.033 39.065 39.000 0.053 0.000 1.114 163 F HN 0.170 nan 8.300 nan 0.000 0.584 164 A N 0.466 123.404 122.820 0.197 0.000 2.257 164 A HA 0.719 5.041 4.320 0.002 0.000 0.289 164 A C 0.050 177.684 177.584 0.084 0.000 1.095 164 A CA -0.196 51.919 52.037 0.130 0.000 0.836 164 A CB 0.646 19.716 19.000 0.116 0.000 1.111 164 A HN 0.156 nan 8.150 nan 0.000 0.497 165 K N 0.000 120.437 120.400 0.062 0.000 2.780 165 K HA 0.000 4.322 4.320 0.002 0.000 0.191 165 K CA 0.000 56.313 56.287 0.043 0.000 0.838 165 K CB 0.000 32.523 32.500 0.038 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543