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 3ciu_1_D DATA FIRST_RESID 2 DATA SEQUENCE MLTAEEKAAV TAFWGKVKVD EVGGEALGRL LVVYPWTQRF FESFGDLSTA DATA SEQUENCE DAVMNNPKVK AHGKKVLDSF SNGMKHLDDL KGTFAALSEL HCDKLHVDPE DATA SEQUENCE NFKLLGNVLV VVLARNFGKE FTPVLQADFQ KVVAGVANAL AHRYH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.269 176.300 -0.051 0.000 1.140 2 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 2 M CB 0.000 32.566 32.600 -0.058 0.000 1.302 3 L N 2.522 123.706 121.223 -0.064 0.000 2.439 3 L HA 0.374 4.711 4.340 -0.005 0.000 0.261 3 L C 0.890 177.727 176.870 -0.055 0.000 1.153 3 L CA 0.556 55.355 54.840 -0.068 0.000 0.808 3 L CB 0.726 42.729 42.059 -0.093 0.000 1.126 3 L HN 0.633 nan 8.230 nan 0.000 0.460 4 T N -1.759 112.764 114.554 -0.050 0.000 2.770 4 T HA 0.384 4.731 4.350 -0.005 0.000 0.281 4 T C 1.245 175.919 174.700 -0.042 0.000 0.981 4 T CA 0.017 62.093 62.100 -0.041 0.000 0.955 4 T CB 0.828 69.675 68.868 -0.034 0.000 1.060 4 T HN 0.588 nan 8.240 nan 0.000 0.531 5 A N -0.357 122.443 122.820 -0.034 0.000 1.930 5 A HA -0.001 4.316 4.320 -0.005 0.000 0.217 5 A C 2.422 179.987 177.584 -0.031 0.000 1.175 5 A CA 1.750 53.768 52.037 -0.031 0.000 0.627 5 A CB -1.265 17.721 19.000 -0.024 0.000 0.815 5 A HN 0.857 nan 8.150 nan 0.000 0.443 6 E N -0.063 120.119 120.200 -0.030 0.000 2.152 6 E HA -0.121 4.227 4.350 -0.005 0.000 0.192 6 E C 1.669 178.247 176.600 -0.037 0.000 0.983 6 E CA 1.280 57.663 56.400 -0.027 0.000 0.818 6 E CB -0.328 29.357 29.700 -0.024 0.000 0.758 6 E HN 0.839 nan 8.360 nan 0.000 0.467 7 E N -0.589 119.581 120.200 -0.050 0.000 2.481 7 E HA 0.057 4.404 4.350 -0.005 0.000 0.195 7 E C 2.036 178.580 176.600 -0.095 0.000 1.047 7 E CA 0.348 56.704 56.400 -0.072 0.000 0.867 7 E CB 0.137 29.792 29.700 -0.076 0.000 0.858 7 E HN 0.227 nan 8.360 nan 0.000 0.513 8 K N 0.304 120.659 120.400 -0.075 0.000 2.211 8 K HA 0.095 4.412 4.320 -0.005 0.000 0.201 8 K C 2.059 178.626 176.600 -0.055 0.000 1.052 8 K CA 0.626 56.864 56.287 -0.082 0.000 0.973 8 K CB 0.219 32.680 32.500 -0.066 0.000 0.766 8 K HN 0.004 nan 8.250 nan 0.000 0.466 9 A N 1.514 124.317 122.820 -0.030 0.000 1.854 9 A HA -0.043 4.274 4.320 -0.005 0.000 0.214 9 A C 2.312 179.913 177.584 0.029 0.000 1.192 9 A CA 1.753 53.791 52.037 0.001 0.000 0.611 9 A CB -0.556 18.447 19.000 0.004 0.000 0.832 9 A HN 0.279 nan 8.150 nan 0.000 0.442 10 A N -1.045 121.788 122.820 0.021 0.000 2.014 10 A HA 0.136 4.453 4.320 -0.005 0.000 0.218 10 A C 2.181 179.835 177.584 0.116 0.000 1.163 10 A CA 1.384 53.461 52.037 0.067 0.000 0.652 10 A CB -0.706 18.313 19.000 0.032 0.000 0.808 10 A HN 0.568 nan 8.150 nan 0.000 0.449 11 V N -0.285 119.624 119.914 -0.008 0.000 2.667 11 V HA -0.130 3.988 4.120 -0.005 0.000 0.252 11 V C 2.413 178.560 176.094 0.087 0.000 1.065 11 V CA 2.666 64.878 62.300 -0.147 0.000 1.083 11 V CB -0.451 31.070 31.823 -0.503 0.000 0.692 11 V HN 0.637 nan 8.190 nan 0.000 0.468 12 T N -0.122 114.492 114.554 0.101 0.000 2.976 12 T HA 0.124 4.472 4.350 -0.005 0.000 0.257 12 T C 1.991 176.844 174.700 0.254 0.000 1.051 12 T CA 1.019 63.225 62.100 0.177 0.000 1.141 12 T CB -0.261 68.655 68.868 0.079 0.000 0.881 12 T HN 0.542 nan 8.240 nan 0.000 0.461 13 A N 1.199 124.142 122.820 0.204 0.000 1.933 13 A HA -0.003 4.314 4.320 -0.005 0.000 0.218 13 A C 1.972 179.698 177.584 0.236 0.000 1.175 13 A CA 1.200 53.347 52.037 0.185 0.000 0.628 13 A CB -0.905 18.183 19.000 0.147 0.000 0.814 13 A HN 0.472 nan 8.150 nan 0.000 0.444 14 F N -1.066 119.000 119.950 0.193 0.000 2.206 14 F HA -0.107 4.413 4.527 -0.010 0.000 0.298 14 F C 2.120 178.040 175.800 0.200 0.000 1.090 14 F CA 1.309 59.415 58.000 0.176 0.000 1.323 14 F CB -0.335 38.833 39.000 0.280 0.000 1.028 14 F HN 0.524 nan 8.300 nan 0.000 0.492 15 W N 1.317 122.710 121.300 0.155 0.000 2.392 15 W HA -0.128 4.526 4.660 -0.010 0.000 0.279 15 W C 2.075 178.563 176.519 -0.052 0.000 1.225 15 W CA 1.290 58.680 57.345 0.074 0.000 1.233 15 W CB -0.621 28.984 29.460 0.241 0.000 1.122 15 W HN 0.189 nan 8.180 nan 0.000 0.561 16 G N 0.615 109.429 108.800 0.024 0.000 2.443 16 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.219 16 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.219 16 G C 1.450 176.257 174.900 -0.154 0.000 1.131 16 G CA 0.610 45.672 45.100 -0.063 0.000 0.775 16 G HN 0.240 nan 8.290 nan 0.000 0.547 17 K N -0.202 120.068 120.400 -0.216 0.000 2.418 17 K HA 0.163 4.480 4.320 -0.005 0.000 0.195 17 K C 0.314 176.835 176.600 -0.132 0.000 1.035 17 K CA -0.241 55.949 56.287 -0.161 0.000 1.003 17 K CB 0.536 32.955 32.500 -0.135 0.000 0.793 17 K HN 0.135 nan 8.250 nan 0.000 0.494 18 V N 2.898 122.596 119.914 -0.361 0.000 2.508 18 V HA 0.021 4.138 4.120 -0.005 0.000 0.281 18 V C 0.458 176.365 176.094 -0.312 0.000 1.041 18 V CA -0.499 61.610 62.300 -0.318 0.000 1.016 18 V CB 0.930 32.283 31.823 -0.782 0.000 0.984 18 V HN 0.092 nan 8.190 nan 0.000 0.478 19 K N 4.022 124.305 120.400 -0.196 0.000 2.310 19 K HA 0.188 4.505 4.320 -0.005 0.000 0.290 19 K C 0.692 177.172 176.600 -0.200 0.000 1.077 19 K CA -0.013 56.163 56.287 -0.185 0.000 0.922 19 K CB 1.371 33.780 32.500 -0.152 0.000 1.057 19 K HN 0.559 nan 8.250 nan 0.000 0.479 20 V N 3.212 123.010 119.914 -0.193 0.000 2.970 20 V HA -0.166 3.951 4.120 -0.005 0.000 0.260 20 V C 1.130 177.170 176.094 -0.090 0.000 1.100 20 V CA 1.368 63.573 62.300 -0.159 0.000 1.122 20 V CB -0.373 31.381 31.823 -0.115 0.000 0.721 20 V HN 0.622 nan 8.190 nan 0.000 0.483 21 D N 0.256 120.607 120.400 -0.083 0.000 2.202 21 D HA -0.062 4.575 4.640 -0.005 0.000 0.214 21 D C 2.073 178.335 176.300 -0.062 0.000 0.967 21 D CA 0.784 54.750 54.000 -0.058 0.000 0.871 21 D CB -0.216 40.554 40.800 -0.050 0.000 1.020 21 D HN 0.418 nan 8.370 nan 0.000 0.474 22 E N 0.568 120.720 120.200 -0.081 0.000 2.058 22 E HA -0.113 4.234 4.350 -0.005 0.000 0.194 22 E C 2.214 178.764 176.600 -0.084 0.000 0.997 22 E CA 0.864 57.213 56.400 -0.084 0.000 0.801 22 E CB 0.122 29.757 29.700 -0.107 0.000 0.746 22 E HN 0.034 nan 8.360 nan 0.000 0.450 23 V N 0.423 120.279 119.914 -0.097 0.000 2.379 23 V HA -0.128 3.989 4.120 -0.005 0.000 0.245 23 V C 2.314 178.367 176.094 -0.068 0.000 1.044 23 V CA 1.771 64.017 62.300 -0.090 0.000 1.036 23 V CB -0.915 30.843 31.823 -0.108 0.000 0.664 23 V HN 0.400 nan 8.190 nan 0.000 0.453 24 G N 0.549 109.313 108.800 -0.060 0.000 2.446 24 G HA2 -0.185 3.772 3.960 -0.005 0.000 0.217 24 G HA3 -0.185 3.772 3.960 -0.005 0.000 0.217 24 G C 1.553 176.441 174.900 -0.019 0.000 1.168 24 G CA 0.970 46.051 45.100 -0.032 0.000 0.771 24 G HN 0.602 nan 8.290 nan 0.000 0.551 25 G N -0.385 108.401 108.800 -0.022 0.000 2.744 25 G HA2 0.070 4.027 3.960 -0.005 0.000 0.211 25 G HA3 0.070 4.027 3.960 -0.005 0.000 0.211 25 G C 1.392 176.279 174.900 -0.021 0.000 1.143 25 G CA 0.934 46.027 45.100 -0.013 0.000 0.788 25 G HN 0.538 nan 8.290 nan 0.000 0.534 26 E N -0.099 120.082 120.200 -0.032 0.000 2.162 26 E HA 0.210 4.557 4.350 -0.005 0.000 0.193 26 E C 2.697 179.281 176.600 -0.028 0.000 0.953 26 E CA 0.517 56.896 56.400 -0.035 0.000 0.849 26 E CB 0.027 29.698 29.700 -0.047 0.000 0.810 26 E HN 0.237 nan 8.360 nan 0.000 0.470 27 A N 2.204 125.006 122.820 -0.030 0.000 1.902 27 A HA -0.148 4.169 4.320 -0.005 0.000 0.217 27 A C 2.174 179.760 177.584 0.003 0.000 1.181 27 A CA 1.043 53.068 52.037 -0.020 0.000 0.623 27 A CB -0.680 18.295 19.000 -0.043 0.000 0.818 27 A HN 0.419 nan 8.150 nan 0.000 0.443 28 L N -0.322 120.902 121.223 0.001 0.000 2.156 28 L HA -0.041 4.296 4.340 -0.005 0.000 0.208 28 L C 2.284 179.142 176.870 -0.019 0.000 1.095 28 L CA 2.061 56.903 54.840 0.003 0.000 0.770 28 L CB -1.457 40.603 42.059 0.002 0.000 0.914 28 L HN 0.399 nan 8.230 nan 0.000 0.439 29 G N 0.380 109.168 108.800 -0.020 0.000 2.514 29 G HA2 -0.308 3.649 3.960 -0.005 0.000 0.217 29 G HA3 -0.308 3.649 3.960 -0.005 0.000 0.217 29 G C 1.651 176.538 174.900 -0.022 0.000 1.198 29 G CA 0.759 45.846 45.100 -0.023 0.000 0.780 29 G HN 0.372 nan 8.290 nan 0.000 0.565 30 R N -0.509 119.980 120.500 -0.018 0.000 2.120 30 R HA 0.049 4.386 4.340 -0.005 0.000 0.234 30 R C 2.497 178.789 176.300 -0.013 0.000 1.123 30 R CA 0.796 56.880 56.100 -0.027 0.000 0.975 30 R CB -0.455 29.832 30.300 -0.023 0.000 0.866 30 R HN 0.352 nan 8.270 nan 0.000 0.446 31 L N 0.856 122.105 121.223 0.043 0.000 2.127 31 L HA -0.140 4.197 4.340 -0.005 0.000 0.211 31 L C 1.717 178.620 176.870 0.055 0.000 1.089 31 L CA 1.651 56.564 54.840 0.121 0.000 0.757 31 L CB -0.019 42.103 42.059 0.106 0.000 0.899 31 L HN 0.132 nan 8.230 nan 0.000 0.434 32 L N -2.589 118.638 121.223 0.007 0.000 2.477 32 L HA 0.012 4.349 4.340 -0.005 0.000 0.220 32 L C 1.935 178.776 176.870 -0.048 0.000 1.106 32 L CA -0.120 54.717 54.840 -0.006 0.000 0.851 32 L CB -0.157 41.910 42.059 0.012 0.000 0.994 32 L HN 0.034 nan 8.230 nan 0.000 0.462 33 V N -1.306 118.566 119.914 -0.070 0.000 2.341 33 V HA -0.097 4.021 4.120 -0.005 0.000 0.240 33 V C 2.278 178.271 176.094 -0.169 0.000 1.035 33 V CA 0.974 63.219 62.300 -0.091 0.000 1.033 33 V CB 0.028 31.806 31.823 -0.075 0.000 0.678 33 V HN 0.092 nan 8.190 nan 0.000 0.464 34 V N -1.065 118.688 119.914 -0.268 0.000 2.343 34 V HA -0.179 3.938 4.120 -0.005 0.000 0.247 34 V C 0.872 176.520 176.094 -0.744 0.000 1.051 34 V CA 1.547 63.533 62.300 -0.523 0.000 1.036 34 V CB -0.688 30.698 31.823 -0.729 0.000 0.654 34 V HN 0.611 nan 8.190 nan 0.000 0.451 35 Y N -0.428 119.662 120.300 -0.351 0.000 2.919 35 Y HA 0.395 4.949 4.550 0.006 0.000 0.341 35 Y C -1.875 173.567 175.900 -0.764 0.000 1.045 35 Y CA -2.858 54.730 58.100 -0.854 0.000 1.218 35 Y CB 0.406 38.256 38.460 -1.017 0.000 1.137 35 Y HN 0.182 nan 8.280 nan 0.000 0.577 36 P HA -0.158 nan 4.420 nan 0.000 0.218 36 P C 1.213 178.513 177.300 -0.000 0.000 1.149 36 P CA 1.401 64.453 63.100 -0.079 0.000 0.817 36 P CB -0.045 31.683 31.700 0.047 0.000 0.785 37 W N 0.321 121.684 121.300 0.104 0.000 2.538 37 W HA -0.066 4.595 4.660 0.001 0.000 0.254 37 W C 1.267 177.832 176.519 0.076 0.000 1.249 37 W CA 1.389 58.766 57.345 0.054 0.000 1.253 37 W CB -2.371 27.116 29.460 0.044 0.000 1.130 37 W HN -0.063 nan 8.180 nan 0.000 0.618 38 T N -2.044 112.455 114.554 -0.092 0.000 3.055 38 T HA -0.103 4.244 4.350 -0.005 0.000 0.265 38 T C 1.519 176.389 174.700 0.283 0.000 1.111 38 T CA 1.222 63.448 62.100 0.209 0.000 1.118 38 T CB -0.492 68.436 68.868 0.100 0.000 0.909 38 T HN 0.439 nan 8.240 nan 0.000 0.501 39 Q N 0.488 120.375 119.800 0.144 0.000 2.291 39 Q HA 0.028 4.365 4.340 -0.005 0.000 0.206 39 Q C 2.432 178.456 176.000 0.039 0.000 0.976 39 Q CA 0.716 56.614 55.803 0.158 0.000 0.875 39 Q CB -0.237 28.556 28.738 0.092 0.000 0.927 39 Q HN 0.511 nan 8.270 nan 0.000 0.450 40 R N 0.115 120.539 120.500 -0.126 0.000 2.152 40 R HA -0.120 4.217 4.340 -0.005 0.000 0.232 40 R C 1.231 177.267 176.300 -0.440 0.000 1.117 40 R CA 1.065 56.980 56.100 -0.309 0.000 0.981 40 R CB 0.010 30.037 30.300 -0.454 0.000 0.870 40 R HN 0.251 nan 8.270 nan 0.000 0.451 41 F N -1.059 118.691 119.950 -0.333 0.000 2.661 41 F HA 0.031 4.553 4.527 -0.007 0.000 0.298 41 F C 0.282 175.521 175.800 -0.934 0.000 1.137 41 F CA 0.320 57.915 58.000 -0.674 0.000 1.454 41 F CB 0.340 38.769 39.000 -0.953 0.000 1.103 41 F HN -0.096 nan 8.300 nan 0.000 0.577 42 F N -0.212 119.692 119.950 -0.077 0.000 2.597 42 F HA 0.282 4.807 4.527 -0.005 0.000 0.336 42 F C 0.820 176.601 175.800 -0.031 0.000 1.432 42 F CA -1.068 56.772 58.000 -0.266 0.000 1.120 42 F CB -0.268 38.300 39.000 -0.720 0.000 1.253 42 F HN -0.155 nan 8.300 nan 0.000 0.546 43 E N -0.504 119.762 120.200 0.109 0.000 2.107 43 E HA -0.152 4.195 4.350 -0.005 0.000 0.191 43 E C 2.110 178.816 176.600 0.177 0.000 0.982 43 E CA 1.347 57.814 56.400 0.111 0.000 0.809 43 E CB -0.529 29.198 29.700 0.046 0.000 0.756 43 E HN 0.379 nan 8.360 nan 0.000 0.459 44 S N 0.109 115.953 115.700 0.239 0.000 2.474 44 S HA -0.080 4.387 4.470 -0.005 0.000 0.235 44 S C 1.530 176.305 174.600 0.290 0.000 0.997 44 S CA 0.342 58.687 58.200 0.241 0.000 0.949 44 S CB -0.466 62.878 63.200 0.240 0.000 0.766 44 S HN 0.116 nan 8.310 nan 0.000 0.517 45 F N 2.871 122.875 119.950 0.091 0.000 2.502 45 F HA 0.331 4.854 4.527 -0.006 0.000 0.298 45 F C 1.966 177.789 175.800 0.039 0.000 1.111 45 F CA 0.149 58.188 58.000 0.065 0.000 1.445 45 F CB -0.641 38.405 39.000 0.077 0.000 1.081 45 F HN 0.566 nan 8.300 nan 0.000 0.558 46 G N -0.467 108.450 108.800 0.195 0.000 2.460 46 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.207 46 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.207 46 G C -1.118 173.840 174.900 0.097 0.000 1.170 46 G CA -0.374 44.789 45.100 0.104 0.000 1.151 46 G HN 0.085 nan 8.290 nan 0.000 0.575 47 D N 1.238 121.679 120.400 0.068 0.000 2.336 47 D HA 0.520 5.157 4.640 -0.005 0.000 0.249 47 D C 0.761 177.098 176.300 0.060 0.000 1.213 47 D CA 0.036 54.069 54.000 0.054 0.000 0.870 47 D CB 0.259 41.080 40.800 0.035 0.000 1.076 47 D HN 0.453 nan 8.370 nan 0.000 0.483 48 L N 3.327 124.587 121.223 0.061 0.000 3.186 48 L HA 0.128 4.465 4.340 -0.005 0.000 0.292 48 L C 1.557 178.450 176.870 0.039 0.000 1.303 48 L CA -0.231 54.642 54.840 0.055 0.000 0.940 48 L CB 0.370 42.474 42.059 0.075 0.000 1.358 48 L HN 0.333 nan 8.230 nan 0.000 0.581 49 S N -1.989 113.729 115.700 0.030 0.000 2.388 49 S HA 0.035 4.502 4.470 -0.005 0.000 0.223 49 S C 1.051 175.660 174.600 0.016 0.000 1.034 49 S CA 0.746 58.959 58.200 0.023 0.000 0.963 49 S CB -0.178 63.034 63.200 0.020 0.000 0.827 49 S HN 0.463 nan 8.310 nan 0.000 0.481 50 T N -2.375 112.186 114.554 0.012 0.000 2.940 50 T HA 0.825 5.173 4.350 -0.005 0.000 0.288 50 T C 1.114 175.814 174.700 0.000 0.000 1.045 50 T CA -0.395 61.708 62.100 0.005 0.000 1.018 50 T CB 1.434 70.303 68.868 0.003 0.000 1.151 50 T HN 0.201 nan 8.240 nan 0.000 0.529 51 A N 0.373 123.189 122.820 -0.007 0.000 2.019 51 A HA -0.054 4.263 4.320 -0.005 0.000 0.219 51 A C 1.858 179.435 177.584 -0.011 0.000 1.164 51 A CA 1.570 53.600 52.037 -0.013 0.000 0.644 51 A CB -0.953 18.035 19.000 -0.019 0.000 0.805 51 A HN 0.887 nan 8.150 nan 0.000 0.449 52 D N 0.159 120.555 120.400 -0.007 0.000 2.103 52 D HA -0.018 4.619 4.640 -0.005 0.000 0.199 52 D C 2.290 178.589 176.300 -0.002 0.000 0.978 52 D CA 1.454 55.451 54.000 -0.006 0.000 0.829 52 D CB -0.429 40.367 40.800 -0.005 0.000 0.981 52 D HN 0.424 nan 8.370 nan 0.000 0.464 53 A N 1.012 123.834 122.820 0.003 0.000 1.898 53 A HA -0.111 4.206 4.320 -0.005 0.000 0.216 53 A C 2.557 180.150 177.584 0.014 0.000 1.181 53 A CA 1.077 53.120 52.037 0.010 0.000 0.620 53 A CB -0.752 18.258 19.000 0.016 0.000 0.819 53 A HN 0.123 nan 8.150 nan 0.000 0.442 54 V N -0.062 119.859 119.914 0.012 0.000 2.407 54 V HA -0.266 3.851 4.120 -0.005 0.000 0.248 54 V C 2.566 178.663 176.094 0.004 0.000 1.055 54 V CA 1.935 64.243 62.300 0.012 0.000 1.049 54 V CB -0.656 31.169 31.823 0.003 0.000 0.662 54 V HN 0.500 nan 8.190 nan 0.000 0.455 55 M N -0.025 119.572 119.600 -0.004 0.000 2.419 55 M HA 0.040 4.517 4.480 -0.005 0.000 0.264 55 M C 1.291 177.587 176.300 -0.007 0.000 1.082 55 M CA 1.150 56.445 55.300 -0.010 0.000 1.119 55 M CB -0.969 31.622 32.600 -0.016 0.000 1.398 55 M HN 0.398 nan 8.290 nan 0.000 0.453 56 N N 0.263 118.962 118.700 -0.003 0.000 2.203 56 N HA 0.029 4.766 4.740 -0.005 0.000 0.207 56 N C 0.189 175.700 175.510 0.001 0.000 1.130 56 N CA -0.019 53.029 53.050 -0.004 0.000 0.861 56 N CB 0.105 38.588 38.487 -0.007 0.000 1.005 56 N HN 0.289 nan 8.380 nan 0.000 0.507 57 N N 2.749 121.456 118.700 0.011 0.000 2.447 57 N HA 0.017 4.754 4.740 -0.005 0.000 0.263 57 N C -1.689 173.825 175.510 0.006 0.000 1.226 57 N CA -0.894 52.167 53.050 0.018 0.000 0.906 57 N CB 1.644 40.162 38.487 0.052 0.000 1.060 57 N HN -0.014 nan 8.380 nan 0.000 0.468 58 P HA -0.026 nan 4.420 nan 0.000 0.218 58 P C 0.870 178.140 177.300 -0.050 0.000 1.152 58 P CA 1.236 64.318 63.100 -0.031 0.000 0.826 58 P CB 0.386 32.061 31.700 -0.041 0.000 0.790 59 K N -0.458 119.874 120.400 -0.114 0.000 2.097 59 K HA -0.049 4.268 4.320 -0.005 0.000 0.205 59 K C 2.005 178.590 176.600 -0.025 0.000 1.050 59 K CA 0.936 57.068 56.287 -0.258 0.000 0.938 59 K CB -0.863 31.195 32.500 -0.737 0.000 0.718 59 K HN -0.021 nan 8.250 nan 0.000 0.442 60 V N 1.992 121.981 119.914 0.126 0.000 2.255 60 V HA -0.305 3.812 4.120 -0.005 0.000 0.247 60 V C 2.085 178.249 176.094 0.116 0.000 1.051 60 V CA 1.860 64.268 62.300 0.180 0.000 1.018 60 V CB -0.294 31.581 31.823 0.087 0.000 0.641 60 V HN 0.313 nan 8.190 nan 0.000 0.445 61 K N -0.227 120.208 120.400 0.058 0.000 2.057 61 K HA -0.074 4.243 4.320 -0.005 0.000 0.206 61 K C 2.239 178.865 176.600 0.043 0.000 1.050 61 K CA 1.396 57.703 56.287 0.033 0.000 0.935 61 K CB -0.402 32.102 32.500 0.007 0.000 0.715 61 K HN 0.483 nan 8.250 nan 0.000 0.439 62 A N 0.528 123.377 122.820 0.048 0.000 1.930 62 A HA -0.195 4.122 4.320 -0.005 0.000 0.217 62 A C 1.880 179.523 177.584 0.099 0.000 1.175 62 A CA 1.612 53.678 52.037 0.048 0.000 0.627 62 A CB -0.618 18.395 19.000 0.020 0.000 0.815 62 A HN 0.365 nan 8.150 nan 0.000 0.443 63 H N -0.632 118.479 119.070 0.070 0.000 2.502 63 H HA 0.107 4.659 4.556 -0.006 0.000 0.283 63 H C 2.070 177.455 175.328 0.095 0.000 1.015 63 H CA 1.222 57.347 56.048 0.128 0.000 1.298 63 H CB -0.269 29.654 29.762 0.267 0.000 1.411 63 H HN 0.356 nan 8.280 nan 0.000 0.556 64 G N 0.444 109.301 108.800 0.096 0.000 2.422 64 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.218 64 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.218 64 G C 1.678 176.578 174.900 -0.000 0.000 1.146 64 G CA 0.602 45.722 45.100 0.034 0.000 0.769 64 G HN 0.354 nan 8.290 nan 0.000 0.547 65 K N 0.533 120.932 120.400 -0.001 0.000 2.103 65 K HA -0.015 4.302 4.320 -0.005 0.000 0.204 65 K C 2.432 179.036 176.600 0.008 0.000 1.052 65 K CA 0.758 57.047 56.287 0.002 0.000 0.945 65 K CB -0.159 32.341 32.500 -0.000 0.000 0.722 65 K HN 0.150 nan 8.250 nan 0.000 0.443 66 K N 0.514 120.892 120.400 -0.038 0.000 2.152 66 K HA -0.126 4.191 4.320 -0.005 0.000 0.206 66 K C 2.018 178.611 176.600 -0.011 0.000 1.048 66 K CA 1.326 57.583 56.287 -0.050 0.000 0.933 66 K CB -0.070 32.346 32.500 -0.139 0.000 0.721 66 K HN 0.039 nan 8.250 nan 0.000 0.447 67 V N 1.647 121.548 119.914 -0.021 0.000 2.283 67 V HA -0.197 3.920 4.120 -0.005 0.000 0.243 67 V C 2.286 178.520 176.094 0.235 0.000 1.039 67 V CA 1.252 63.615 62.300 0.105 0.000 1.016 67 V CB -0.385 31.494 31.823 0.095 0.000 0.650 67 V HN 0.269 nan 8.190 nan 0.000 0.449 68 L N 0.118 121.450 121.223 0.182 0.000 2.275 68 L HA -0.128 4.209 4.340 -0.005 0.000 0.215 68 L C 2.221 179.304 176.870 0.355 0.000 1.119 68 L CA 1.687 56.691 54.840 0.274 0.000 0.790 68 L CB -1.124 41.012 42.059 0.129 0.000 0.919 68 L HN 0.443 nan 8.230 nan 0.000 0.443 69 D N -0.610 119.925 120.400 0.225 0.000 2.149 69 D HA -0.118 4.519 4.640 -0.005 0.000 0.201 69 D C 2.269 178.699 176.300 0.218 0.000 0.972 69 D CA 1.540 55.660 54.000 0.200 0.000 0.835 69 D CB 0.208 41.073 40.800 0.108 0.000 0.966 69 D HN 0.336 nan 8.370 nan 0.000 0.476 70 S N -0.375 115.449 115.700 0.205 0.000 2.428 70 S HA -0.100 4.367 4.470 -0.005 0.000 0.230 70 S C 1.995 176.761 174.600 0.276 0.000 1.014 70 S CA 0.213 58.506 58.200 0.156 0.000 0.957 70 S CB -0.565 62.717 63.200 0.137 0.000 0.784 70 S HN 0.103 nan 8.310 nan 0.000 0.499 71 F N 2.479 122.583 119.950 0.256 0.000 2.163 71 F HA 0.061 4.590 4.527 0.002 0.000 0.297 71 F C 2.701 178.621 175.800 0.201 0.000 1.094 71 F CA 1.401 59.553 58.000 0.253 0.000 1.290 71 F CB -0.369 38.786 39.000 0.259 0.000 1.017 71 F HN 0.182 nan 8.300 nan 0.000 0.483 72 S N -0.224 115.828 115.700 0.587 0.000 2.402 72 S HA -0.196 4.271 4.470 -0.005 0.000 0.229 72 S C 1.711 176.487 174.600 0.293 0.000 1.021 72 S CA 1.254 59.815 58.200 0.603 0.000 0.974 72 S CB -0.486 63.105 63.200 0.651 0.000 0.800 72 S HN 0.385 nan 8.310 nan 0.000 0.484 73 N N 1.480 120.307 118.700 0.211 0.000 2.142 73 N HA -0.035 4.702 4.740 -0.005 0.000 0.186 73 N C 1.692 177.294 175.510 0.154 0.000 1.023 73 N CA 1.327 54.461 53.050 0.140 0.000 0.852 73 N CB -0.599 37.906 38.487 0.030 0.000 0.998 73 N HN 0.366 nan 8.380 nan 0.000 0.424 74 G N -0.426 108.433 108.800 0.099 0.000 2.598 74 G HA2 -0.127 3.830 3.960 -0.005 0.000 0.215 74 G HA3 -0.127 3.830 3.960 -0.005 0.000 0.215 74 G C 1.280 176.183 174.900 0.005 0.000 1.131 74 G CA 0.270 45.450 45.100 0.133 0.000 0.785 74 G HN 0.206 nan 8.290 nan 0.000 0.539 75 M N 0.036 119.595 119.600 -0.069 0.000 2.394 75 M HA 0.111 4.588 4.480 -0.005 0.000 0.264 75 M C 2.194 178.425 176.300 -0.116 0.000 1.073 75 M CA 0.977 56.170 55.300 -0.178 0.000 1.111 75 M CB -0.409 31.995 32.600 -0.327 0.000 1.401 75 M HN 0.214 nan 8.290 nan 0.000 0.448 76 K N -0.682 119.655 120.400 -0.105 0.000 2.067 76 K HA -0.008 4.309 4.320 -0.005 0.000 0.203 76 K C 0.699 177.103 176.600 -0.326 0.000 1.048 76 K CA 0.668 56.804 56.287 -0.251 0.000 0.954 76 K CB 0.110 32.373 32.500 -0.395 0.000 0.737 76 K HN 0.419 nan 8.250 nan 0.000 0.444 77 H N 1.391 120.432 119.070 -0.048 0.000 2.638 77 H HA 0.102 4.655 4.556 -0.005 0.000 0.232 77 H C 1.042 176.343 175.328 -0.046 0.000 1.756 77 H CA 0.025 56.043 56.048 -0.049 0.000 1.234 77 H CB -0.031 29.693 29.762 -0.064 0.000 1.616 77 H HN 0.115 nan 8.280 nan 0.000 0.510 78 L N -0.097 121.123 121.223 -0.005 0.000 2.141 78 L HA -0.149 4.188 4.340 -0.005 0.000 0.209 78 L C 1.661 178.517 176.870 -0.025 0.000 1.094 78 L CA 1.040 55.859 54.840 -0.035 0.000 0.763 78 L CB 0.100 42.110 42.059 -0.081 0.000 0.908 78 L HN 0.272 nan 8.230 nan 0.000 0.437 79 D N -0.769 119.623 120.400 -0.013 0.000 2.162 79 D HA -0.117 4.520 4.640 -0.005 0.000 0.203 79 D C 0.720 177.017 176.300 -0.005 0.000 0.967 79 D CA 1.032 55.023 54.000 -0.015 0.000 0.840 79 D CB 0.012 40.803 40.800 -0.015 0.000 0.972 79 D HN 0.140 nan 8.370 nan 0.000 0.482 80 D N 0.123 120.533 120.400 0.018 0.000 2.970 80 D HA 0.156 4.793 4.640 -0.005 0.000 0.282 80 D C 1.264 177.577 176.300 0.022 0.000 1.291 80 D CA -0.086 53.918 54.000 0.007 0.000 0.967 80 D CB -0.195 40.608 40.800 0.006 0.000 1.017 80 D HN -0.012 nan 8.370 nan 0.000 0.512 81 L N 0.562 121.805 121.223 0.034 0.000 2.109 81 L HA -0.064 4.273 4.340 -0.005 0.000 0.207 81 L C 2.348 179.288 176.870 0.116 0.000 1.086 81 L CA 0.636 55.546 54.840 0.117 0.000 0.760 81 L CB -0.127 41.949 42.059 0.027 0.000 0.910 81 L HN 0.124 nan 8.230 nan 0.000 0.437 82 K N 0.195 120.580 120.400 -0.025 0.000 2.097 82 K HA -0.100 4.217 4.320 -0.005 0.000 0.206 82 K C 2.052 178.579 176.600 -0.121 0.000 1.049 82 K CA 1.503 57.709 56.287 -0.135 0.000 0.933 82 K CB -0.687 31.655 32.500 -0.263 0.000 0.717 82 K HN 0.390 nan 8.250 nan 0.000 0.442 83 G N 0.405 109.150 108.800 -0.093 0.000 2.403 83 G HA2 -0.162 3.795 3.960 -0.005 0.000 0.216 83 G HA3 -0.162 3.795 3.960 -0.005 0.000 0.216 83 G C 1.456 176.275 174.900 -0.136 0.000 1.154 83 G CA 0.929 45.968 45.100 -0.102 0.000 0.784 83 G HN 0.251 nan 8.290 nan 0.000 0.538 84 T N 0.482 114.938 114.554 -0.163 0.000 2.951 84 T HA 0.052 4.399 4.350 -0.005 0.000 0.268 84 T C 1.337 175.747 174.700 -0.483 0.000 1.073 84 T CA 0.506 62.386 62.100 -0.367 0.000 1.134 84 T CB -0.172 68.420 68.868 -0.461 0.000 0.884 84 T HN 0.246 nan 8.240 nan 0.000 0.479 85 F N 0.446 120.302 119.950 -0.158 0.000 2.639 85 F HA 0.540 5.065 4.527 -0.004 0.000 0.302 85 F C 1.970 177.700 175.800 -0.117 0.000 1.097 85 F CA -0.749 57.162 58.000 -0.149 0.000 1.294 85 F CB -0.108 38.778 39.000 -0.191 0.000 1.027 85 F HN 0.069 nan 8.300 nan 0.000 0.550 86 A N 0.229 123.053 122.820 0.007 0.000 2.015 86 A HA -0.018 4.299 4.320 -0.005 0.000 0.219 86 A C 2.401 179.997 177.584 0.021 0.000 1.163 86 A CA 1.726 53.768 52.037 0.009 0.000 0.646 86 A CB -0.721 18.265 19.000 -0.023 0.000 0.806 86 A HN 0.307 nan 8.150 nan 0.000 0.448 87 A N -0.441 122.374 122.820 -0.007 0.000 1.897 87 A HA 0.107 4.424 4.320 -0.005 0.000 0.215 87 A C 2.061 179.678 177.584 0.056 0.000 1.181 87 A CA 1.302 53.343 52.037 0.006 0.000 0.620 87 A CB -0.430 18.552 19.000 -0.030 0.000 0.821 87 A HN 0.438 nan 8.150 nan 0.000 0.443 88 L N -0.903 120.367 121.223 0.079 0.000 2.341 88 L HA -0.018 4.319 4.340 -0.005 0.000 0.214 88 L C 2.724 179.698 176.870 0.174 0.000 1.115 88 L CA 1.005 55.951 54.840 0.177 0.000 0.820 88 L CB -0.127 42.043 42.059 0.186 0.000 0.944 88 L HN 0.457 nan 8.230 nan 0.000 0.452 89 S N -0.223 115.526 115.700 0.083 0.000 2.387 89 S HA -0.202 4.265 4.470 -0.005 0.000 0.226 89 S C 1.912 176.575 174.600 0.104 0.000 1.026 89 S CA 1.322 59.544 58.200 0.037 0.000 0.972 89 S CB 0.045 63.266 63.200 0.034 0.000 0.814 89 S HN 0.458 nan 8.310 nan 0.000 0.477 90 E N -0.032 120.226 120.200 0.097 0.000 2.072 90 E HA -0.099 4.248 4.350 -0.005 0.000 0.190 90 E C 2.101 178.747 176.600 0.077 0.000 0.982 90 E CA 0.982 57.430 56.400 0.080 0.000 0.803 90 E CB -0.208 29.525 29.700 0.056 0.000 0.755 90 E HN 0.474 nan 8.360 nan 0.000 0.453 91 L N 0.582 121.861 121.223 0.094 0.000 2.046 91 L HA -0.166 4.171 4.340 -0.005 0.000 0.208 91 L C 1.882 178.753 176.870 0.002 0.000 1.077 91 L CA 1.961 56.825 54.840 0.039 0.000 0.747 91 L CB -0.370 41.710 42.059 0.035 0.000 0.896 91 L HN 0.175 nan 8.230 nan 0.000 0.432 92 H N -2.108 116.990 119.070 0.046 0.000 2.524 92 H HA -0.075 4.478 4.556 -0.005 0.000 0.282 92 H C 2.204 177.563 175.328 0.051 0.000 1.016 92 H CA 1.367 57.462 56.048 0.079 0.000 1.270 92 H CB -0.080 29.809 29.762 0.211 0.000 1.394 92 H HN 0.672 nan 8.280 nan 0.000 0.568 93 C N -1.647 117.729 119.300 0.126 0.000 2.478 93 C HA 0.139 4.596 4.460 -0.005 0.000 0.397 93 C C 2.282 177.214 174.990 -0.098 0.000 1.360 93 C CA 0.231 59.284 59.018 0.058 0.000 2.191 93 C CB 0.179 27.996 27.740 0.128 0.000 2.654 93 C HN 0.349 nan 8.230 nan 0.000 0.548 94 D N 0.703 121.059 120.400 -0.074 0.000 2.224 94 D HA -0.026 4.611 4.640 -0.005 0.000 0.205 94 D C 2.299 178.452 176.300 -0.244 0.000 0.965 94 D CA 1.235 55.175 54.000 -0.101 0.000 0.852 94 D CB -0.013 40.775 40.800 -0.020 0.000 0.947 94 D HN 0.622 nan 8.370 nan 0.000 0.494 95 K N -1.027 119.210 120.400 -0.272 0.000 2.312 95 K HA 0.214 4.531 4.320 -0.005 0.000 0.206 95 K C 1.795 178.172 176.600 -0.372 0.000 1.121 95 K CA 0.021 56.146 56.287 -0.270 0.000 0.923 95 K CB 0.449 32.876 32.500 -0.122 0.000 1.162 95 K HN 0.079 nan 8.250 nan 0.000 0.478 96 L N 0.665 121.728 121.223 -0.266 0.000 2.567 96 L HA 0.114 4.451 4.340 -0.005 0.000 0.225 96 L C -0.214 176.684 176.870 0.046 0.000 1.119 96 L CA 0.095 54.871 54.840 -0.106 0.000 0.871 96 L CB -0.261 41.705 42.059 -0.154 0.000 1.036 96 L HN 0.310 nan 8.230 nan 0.000 0.459 97 H N -1.035 118.087 119.070 0.088 0.000 2.690 97 H HA -0.126 4.427 4.556 -0.005 0.000 0.309 97 H C 0.098 175.497 175.328 0.118 0.000 1.138 97 H CA 0.231 56.339 56.048 0.101 0.000 1.142 97 H CB -1.998 27.822 29.762 0.096 0.000 1.410 97 H HN 0.102 nan 8.280 nan 0.000 0.409 98 V N 1.307 121.270 119.914 0.080 0.000 2.555 98 V HA -0.002 4.115 4.120 -0.005 0.000 0.286 98 V C 1.229 177.204 176.094 -0.198 0.000 1.044 98 V CA -0.193 62.021 62.300 -0.143 0.000 1.026 98 V CB 1.762 33.367 31.823 -0.362 0.000 0.981 98 V HN 0.278 nan 8.190 nan 0.000 0.480 99 D N 7.439 127.722 120.400 -0.195 0.000 2.383 99 D HA 0.113 4.750 4.640 -0.005 0.000 0.252 99 D C -1.345 174.640 176.300 -0.526 0.000 1.166 99 D CA -1.482 52.364 54.000 -0.257 0.000 0.879 99 D CB 2.015 42.731 40.800 -0.139 0.000 1.164 99 D HN 0.293 nan 8.370 nan 0.000 0.462 100 P HA -0.167 nan 4.420 nan 0.000 0.222 100 P C 0.916 178.067 177.300 -0.249 0.000 1.142 100 P CA 0.756 63.640 63.100 -0.361 0.000 0.788 100 P CB 0.494 32.120 31.700 -0.124 0.000 0.767 101 E N -0.259 119.800 120.200 -0.234 0.000 2.152 101 E HA -0.080 4.267 4.350 -0.005 0.000 0.192 101 E C 1.740 178.263 176.600 -0.128 0.000 0.983 101 E CA 0.472 56.800 56.400 -0.119 0.000 0.818 101 E CB -0.445 29.204 29.700 -0.086 0.000 0.758 101 E HN 0.294 nan 8.360 nan 0.000 0.467 102 N N 0.281 118.838 118.700 -0.239 0.000 2.309 102 N HA -0.116 4.621 4.740 -0.005 0.000 0.182 102 N C 1.638 177.064 175.510 -0.140 0.000 1.018 102 N CA 0.598 53.531 53.050 -0.196 0.000 0.876 102 N CB -0.271 38.097 38.487 -0.197 0.000 0.972 102 N HN 0.136 nan 8.380 nan 0.000 0.434 103 F N 1.707 121.627 119.950 -0.050 0.000 2.126 103 F HA -0.096 4.427 4.527 -0.007 0.000 0.299 103 F C 2.268 178.052 175.800 -0.027 0.000 1.096 103 F CA 0.872 58.841 58.000 -0.051 0.000 1.255 103 F CB -0.693 38.266 39.000 -0.068 0.000 0.997 103 F HN -0.100 nan 8.300 nan 0.000 0.479 104 K N 0.385 120.875 120.400 0.150 0.000 2.152 104 K HA -0.115 4.202 4.320 -0.005 0.000 0.206 104 K C 2.044 178.670 176.600 0.044 0.000 1.048 104 K CA 0.929 57.269 56.287 0.089 0.000 0.933 104 K CB -0.563 31.972 32.500 0.060 0.000 0.721 104 K HN 0.246 nan 8.250 nan 0.000 0.447 105 L N -0.349 120.851 121.223 -0.037 0.000 2.109 105 L HA -0.110 4.227 4.340 -0.005 0.000 0.207 105 L C 2.103 178.955 176.870 -0.030 0.000 1.086 105 L CA 0.460 55.212 54.840 -0.147 0.000 0.760 105 L CB -0.434 41.307 42.059 -0.531 0.000 0.910 105 L HN 0.135 nan 8.230 nan 0.000 0.437 106 L N 0.466 121.705 121.223 0.026 0.000 2.109 106 L HA 0.006 4.343 4.340 -0.005 0.000 0.207 106 L C 2.339 179.264 176.870 0.090 0.000 1.086 106 L CA 1.854 56.741 54.840 0.079 0.000 0.760 106 L CB -1.001 41.132 42.059 0.123 0.000 0.910 106 L HN 0.112 nan 8.230 nan 0.000 0.437 107 G N -0.878 108.003 108.800 0.134 0.000 2.432 107 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.219 107 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.219 107 G C 1.430 176.401 174.900 0.118 0.000 1.135 107 G CA 0.752 45.950 45.100 0.164 0.000 0.767 107 G HN 0.414 nan 8.290 nan 0.000 0.550 108 N N 0.368 119.130 118.700 0.105 0.000 2.080 108 N HA -0.091 4.646 4.740 -0.005 0.000 0.189 108 N C 2.386 177.955 175.510 0.100 0.000 1.036 108 N CA 1.133 54.248 53.050 0.108 0.000 0.846 108 N CB -0.658 37.897 38.487 0.113 0.000 1.015 108 N HN 0.150 nan 8.380 nan 0.000 0.423 109 V N 1.768 121.745 119.914 0.105 0.000 2.392 109 V HA -0.163 3.954 4.120 -0.005 0.000 0.249 109 V C 2.402 178.511 176.094 0.024 0.000 1.059 109 V CA 1.039 63.393 62.300 0.090 0.000 1.051 109 V CB -0.513 31.381 31.823 0.120 0.000 0.658 109 V HN 0.330 nan 8.190 nan 0.000 0.455 110 L N -0.241 120.977 121.223 -0.009 0.000 2.012 110 L HA -0.184 4.153 4.340 -0.005 0.000 0.210 110 L C 2.476 179.293 176.870 -0.088 0.000 1.073 110 L CA 1.762 56.554 54.840 -0.080 0.000 0.748 110 L CB -0.202 41.750 42.059 -0.179 0.000 0.891 110 L HN 0.217 nan 8.230 nan 0.000 0.431 111 V N -0.594 119.300 119.914 -0.032 0.000 2.295 111 V HA -0.281 3.836 4.120 -0.005 0.000 0.246 111 V C 2.501 178.561 176.094 -0.057 0.000 1.049 111 V CA 1.672 63.948 62.300 -0.039 0.000 1.024 111 V CB -0.356 31.547 31.823 0.133 0.000 0.648 111 V HN 0.288 nan 8.190 nan 0.000 0.447 112 V N -0.288 119.632 119.914 0.009 0.000 2.332 112 V HA -0.236 3.881 4.120 -0.005 0.000 0.248 112 V C 2.396 178.477 176.094 -0.023 0.000 1.055 112 V CA 1.991 64.301 62.300 0.018 0.000 1.038 112 V CB -0.595 31.250 31.823 0.037 0.000 0.651 112 V HN 0.421 nan 8.190 nan 0.000 0.450 113 V N -0.467 119.420 119.914 -0.046 0.000 2.427 113 V HA -0.206 3.911 4.120 -0.005 0.000 0.248 113 V C 2.286 178.335 176.094 -0.074 0.000 1.051 113 V CA 1.702 63.969 62.300 -0.056 0.000 1.048 113 V CB -0.476 31.314 31.823 -0.055 0.000 0.666 113 V HN 0.433 nan 8.190 nan 0.000 0.456 114 L N 0.051 121.180 121.223 -0.156 0.000 2.093 114 L HA -0.136 4.202 4.340 -0.005 0.000 0.208 114 L C 2.663 179.403 176.870 -0.217 0.000 1.085 114 L CA 1.527 56.231 54.840 -0.227 0.000 0.755 114 L CB -0.647 41.027 42.059 -0.641 0.000 0.904 114 L HN 0.361 nan 8.230 nan 0.000 0.435 115 A N -0.440 122.228 122.820 -0.253 0.000 1.969 115 A HA -0.195 4.123 4.320 -0.005 0.000 0.218 115 A C 2.430 180.065 177.584 0.085 0.000 1.169 115 A CA 1.222 53.280 52.037 0.036 0.000 0.635 115 A CB -0.465 18.641 19.000 0.176 0.000 0.810 115 A HN 0.291 nan 8.150 nan 0.000 0.445 116 R N -0.330 120.184 120.500 0.024 0.000 2.092 116 R HA -0.090 4.247 4.340 -0.005 0.000 0.231 116 R C 1.158 177.442 176.300 -0.026 0.000 1.119 116 R CA 1.436 57.539 56.100 0.005 0.000 0.970 116 R CB -0.160 30.129 30.300 -0.018 0.000 0.864 116 R HN 0.470 nan 8.270 nan 0.000 0.440 117 N N -0.735 117.935 118.700 -0.050 0.000 2.446 117 N HA -0.045 4.692 4.740 -0.005 0.000 0.179 117 N C 0.603 175.863 175.510 -0.417 0.000 1.054 117 N CA 0.908 53.814 53.050 -0.240 0.000 0.905 117 N CB 0.221 38.517 38.487 -0.319 0.000 0.973 117 N HN 0.188 nan 8.380 nan 0.000 0.448 118 F N -0.718 119.244 119.950 0.020 0.000 2.789 118 F HA 0.316 4.837 4.527 -0.011 0.000 0.320 118 F C 1.851 177.725 175.800 0.124 0.000 1.079 118 F CA 0.257 58.322 58.000 0.108 0.000 1.205 118 F CB 0.163 39.328 39.000 0.275 0.000 1.046 118 F HN -0.008 nan 8.300 nan 0.000 0.586 119 G N 1.388 110.335 108.800 0.244 0.000 2.602 119 G HA2 -0.429 3.528 3.960 -0.005 0.000 0.310 119 G HA3 -0.429 3.528 3.960 -0.005 0.000 0.310 119 G C 1.236 176.258 174.900 0.202 0.000 1.183 119 G CA 0.830 46.035 45.100 0.174 0.000 0.979 119 G HN 0.277 nan 8.290 nan 0.000 0.545 120 K N 0.910 121.403 120.400 0.156 0.000 2.296 120 K HA 0.120 4.438 4.320 -0.005 0.000 0.200 120 K C 2.333 179.020 176.600 0.146 0.000 1.048 120 K CA 1.053 57.414 56.287 0.124 0.000 0.966 120 K CB -0.023 32.528 32.500 0.085 0.000 0.754 120 K HN 0.565 nan 8.250 nan 0.000 0.466 121 E N -0.034 120.303 120.200 0.227 0.000 2.204 121 E HA -0.147 4.200 4.350 -0.005 0.000 0.195 121 E C -0.392 176.344 176.600 0.228 0.000 0.990 121 E CA 0.559 57.122 56.400 0.272 0.000 0.821 121 E CB 0.136 30.094 29.700 0.431 0.000 0.750 121 E HN 0.068 nan 8.360 nan 0.000 0.477 122 F N 1.949 121.912 119.950 0.023 0.000 2.329 122 F HA 0.165 4.687 4.527 -0.008 0.000 0.362 122 F C -0.033 175.696 175.800 -0.117 0.000 1.113 122 F CA -0.681 57.193 58.000 -0.211 0.000 1.212 122 F CB 0.106 39.001 39.000 -0.174 0.000 1.509 122 F HN -0.216 nan 8.300 nan 0.000 0.546 123 T N 2.979 117.323 114.554 -0.351 0.000 2.849 123 T HA 0.309 4.656 4.350 -0.005 0.000 0.284 123 T C -1.765 172.722 174.700 -0.355 0.000 1.004 123 T CA -1.691 60.258 62.100 -0.251 0.000 1.021 123 T CB 1.234 70.009 68.868 -0.154 0.000 1.013 123 T HN 0.223 nan 8.240 nan 0.000 0.527 124 P HA -0.109 nan 4.420 nan 0.000 0.216 124 P C 1.666 178.857 177.300 -0.181 0.000 1.153 124 P CA 0.619 63.619 63.100 -0.167 0.000 0.858 124 P CB -0.213 31.434 31.700 -0.088 0.000 0.789 125 V N -0.838 118.978 119.914 -0.164 0.000 2.379 125 V HA -0.177 3.940 4.120 -0.005 0.000 0.245 125 V C 2.366 178.356 176.094 -0.173 0.000 1.044 125 V CA 1.377 63.597 62.300 -0.134 0.000 1.036 125 V CB -1.265 30.501 31.823 -0.095 0.000 0.664 125 V HN 0.046 nan 8.190 nan 0.000 0.453 126 L N 0.090 121.154 121.223 -0.265 0.000 2.141 126 L HA -0.154 4.183 4.340 -0.005 0.000 0.209 126 L C 2.478 179.140 176.870 -0.347 0.000 1.094 126 L CA 1.947 56.609 54.840 -0.297 0.000 0.763 126 L CB -0.739 41.071 42.059 -0.415 0.000 0.908 126 L HN 0.382 nan 8.230 nan 0.000 0.437 127 Q N -0.613 118.802 119.800 -0.641 0.000 2.084 127 Q HA -0.223 4.114 4.340 -0.005 0.000 0.202 127 Q C 2.131 178.101 176.000 -0.050 0.000 0.978 127 Q CA 1.763 57.283 55.803 -0.472 0.000 0.844 127 Q CB -0.187 28.282 28.738 -0.449 0.000 0.898 127 Q HN 0.636 nan 8.270 nan 0.000 0.426 128 A N 1.287 124.055 122.820 -0.086 0.000 1.940 128 A HA -0.230 4.087 4.320 -0.005 0.000 0.219 128 A C 1.604 179.183 177.584 -0.008 0.000 1.176 128 A CA 1.916 53.935 52.037 -0.029 0.000 0.631 128 A CB -0.558 18.412 19.000 -0.050 0.000 0.814 128 A HN 0.500 nan 8.150 nan 0.000 0.446 129 D N -1.064 119.317 120.400 -0.032 0.000 2.144 129 D HA -0.083 4.554 4.640 -0.005 0.000 0.200 129 D C 1.523 177.772 176.300 -0.084 0.000 0.978 129 D CA 0.970 54.921 54.000 -0.081 0.000 0.833 129 D CB -0.440 40.275 40.800 -0.142 0.000 0.961 129 D HN 0.495 nan 8.370 nan 0.000 0.470 130 F N 1.339 121.296 119.950 0.012 0.000 2.259 130 F HA -0.066 4.464 4.527 0.004 0.000 0.298 130 F C 2.506 178.360 175.800 0.090 0.000 1.088 130 F CA 0.695 58.750 58.000 0.092 0.000 1.358 130 F CB -0.027 39.114 39.000 0.236 0.000 1.040 130 F HN -0.162 nan 8.300 nan 0.000 0.505 131 Q N 0.461 120.402 119.800 0.236 0.000 2.226 131 Q HA -0.171 4.166 4.340 -0.005 0.000 0.204 131 Q C 2.005 178.060 176.000 0.092 0.000 0.975 131 Q CA 1.231 57.128 55.803 0.157 0.000 0.866 131 Q CB -0.303 28.500 28.738 0.107 0.000 0.915 131 Q HN 0.457 nan 8.270 nan 0.000 0.440 132 K N -0.263 120.165 120.400 0.047 0.000 2.116 132 K HA -0.016 4.301 4.320 -0.005 0.000 0.203 132 K C 2.198 178.787 176.600 -0.018 0.000 1.052 132 K CA 0.709 56.997 56.287 0.001 0.000 0.952 132 K CB 0.127 32.608 32.500 -0.031 0.000 0.729 132 K HN -0.041 nan 8.250 nan 0.000 0.446 133 V N 1.720 121.620 119.914 -0.023 0.000 2.261 133 V HA -0.247 3.870 4.120 -0.005 0.000 0.246 133 V C 2.437 178.518 176.094 -0.022 0.000 1.047 133 V CA 2.059 64.322 62.300 -0.062 0.000 1.015 133 V CB -0.642 31.119 31.823 -0.103 0.000 0.642 133 V HN 0.228 nan 8.190 nan 0.000 0.446 134 V N -0.620 119.372 119.914 0.129 0.000 2.490 134 V HA -0.106 4.011 4.120 -0.005 0.000 0.250 134 V C 2.353 178.477 176.094 0.050 0.000 1.061 134 V CA 1.911 64.319 62.300 0.181 0.000 1.064 134 V CB -1.337 30.664 31.823 0.296 0.000 0.670 134 V HN 0.401 nan 8.190 nan 0.000 0.461 135 A N 0.713 123.555 122.820 0.036 0.000 2.167 135 A HA 0.312 4.629 4.320 -0.005 0.000 0.214 135 A C 2.197 179.761 177.584 -0.034 0.000 1.151 135 A CA 1.219 53.264 52.037 0.013 0.000 0.735 135 A CB -0.881 18.133 19.000 0.024 0.000 0.802 135 A HN 0.672 nan 8.150 nan 0.000 0.467 136 G N -0.876 107.876 108.800 -0.079 0.000 2.510 136 G HA2 0.085 4.042 3.960 -0.005 0.000 0.212 136 G HA3 0.085 4.042 3.960 -0.005 0.000 0.212 136 G C 1.359 176.127 174.900 -0.221 0.000 1.151 136 G CA 0.981 46.010 45.100 -0.117 0.000 0.817 136 G HN 0.234 nan 8.290 nan 0.000 0.534 137 V N 1.696 121.402 119.914 -0.347 0.000 2.427 137 V HA -0.057 4.060 4.120 -0.005 0.000 0.248 137 V C 3.275 179.033 176.094 -0.560 0.000 1.051 137 V CA 1.878 63.773 62.300 -0.676 0.000 1.048 137 V CB -0.645 30.609 31.823 -0.948 0.000 0.666 137 V HN 0.424 nan 8.190 nan 0.000 0.456 138 A N 0.560 123.213 122.820 -0.278 0.000 1.902 138 A HA -0.215 4.102 4.320 -0.005 0.000 0.217 138 A C 2.060 179.601 177.584 -0.072 0.000 1.181 138 A CA 2.024 53.975 52.037 -0.143 0.000 0.623 138 A CB -0.639 18.384 19.000 0.039 0.000 0.818 138 A HN 0.565 nan 8.150 nan 0.000 0.443 139 N N 0.280 118.973 118.700 -0.013 0.000 2.309 139 N HA -0.034 4.703 4.740 -0.005 0.000 0.182 139 N C 1.734 177.323 175.510 0.130 0.000 1.018 139 N CA 1.328 54.464 53.050 0.145 0.000 0.876 139 N CB -0.456 38.087 38.487 0.094 0.000 0.972 139 N HN 0.478 nan 8.380 nan 0.000 0.434 140 A N 0.373 123.142 122.820 -0.085 0.000 1.968 140 A HA 0.053 4.370 4.320 -0.005 0.000 0.217 140 A C 2.179 179.669 177.584 -0.157 0.000 1.169 140 A CA 0.656 52.621 52.037 -0.119 0.000 0.638 140 A CB -0.397 18.468 19.000 -0.224 0.000 0.812 140 A HN 0.198 nan 8.150 nan 0.000 0.446 141 L N -1.222 119.791 121.223 -0.351 0.000 2.418 141 L HA 0.074 4.411 4.340 -0.005 0.000 0.218 141 L C 2.173 178.849 176.870 -0.325 0.000 1.125 141 L CA 0.688 55.224 54.840 -0.506 0.000 0.835 141 L CB 0.044 41.462 42.059 -1.068 0.000 0.953 141 L HN 0.371 nan 8.230 nan 0.000 0.454 142 A N -2.194 120.575 122.820 -0.085 0.000 2.460 142 A HA 0.003 4.320 4.320 -0.005 0.000 0.258 142 A C 1.531 178.907 177.584 -0.347 0.000 1.300 142 A CA -0.135 51.937 52.037 0.057 0.000 0.913 142 A CB -0.655 18.517 19.000 0.286 0.000 1.031 142 A HN 0.377 nan 8.150 nan 0.000 0.512 143 H N 0.321 119.198 119.070 -0.322 0.000 2.428 143 H HA 0.030 4.583 4.556 -0.005 0.000 0.296 143 H C 2.042 177.237 175.328 -0.222 0.000 1.062 143 H CA 1.528 57.367 56.048 -0.348 0.000 1.350 143 H CB 0.196 29.900 29.762 -0.096 0.000 1.403 143 H HN 0.266 nan 8.280 nan 0.000 0.533 144 R N -0.514 119.923 120.500 -0.104 0.000 2.148 144 R HA -0.139 4.199 4.340 -0.005 0.000 0.227 144 R C 1.695 177.959 176.300 -0.060 0.000 1.103 144 R CA 1.073 57.132 56.100 -0.069 0.000 0.983 144 R CB -0.816 29.508 30.300 0.040 0.000 0.874 144 R HN 0.461 nan 8.270 nan 0.000 0.451 145 Y N 2.047 122.240 120.300 -0.178 0.000 2.144 145 Y HA -0.124 4.424 4.550 -0.004 0.000 0.279 145 Y C 1.783 177.610 175.900 -0.122 0.000 1.099 145 Y CA 1.096 59.129 58.100 -0.113 0.000 1.087 145 Y CB -0.598 37.833 38.460 -0.050 0.000 1.007 145 Y HN 0.161 nan 8.280 nan 0.000 0.482 146 H N 0.000 118.982 119.070 -0.146 0.000 2.539 146 H HA 0.000 4.553 4.556 -0.006 0.000 0.296 146 H CA 0.000 55.895 56.048 -0.255 0.000 1.023 146 H CB 0.000 29.735 29.762 -0.046 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496