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 3ofr_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQVILLDKVA NLGSLGDQVN VKAGYARNFL VPQGKAVPAT KKNIEFFEAR DATA SEQUENCE RAELEAKLAE VLAAANARAE KINALETVTI ASKAGDEGKL FGSIGTRDIA DATA SEQUENCE DAVTAAGVEV AKSEVRLPNG VLRTTGEHEV SFQVHSEVFA KVIVNVVAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.630 32.600 0.051 0.000 1.302 2 Q N 2.559 122.384 119.800 0.042 0.000 2.514 2 Q HA 0.567 4.907 4.340 0.000 0.000 0.191 2 Q C -0.196 175.835 176.000 0.052 0.000 0.968 2 Q CA 1.234 57.064 55.803 0.045 0.000 0.852 2 Q CB 0.683 29.444 28.738 0.039 0.000 1.051 2 Q HN 1.520 nan 8.270 nan 0.000 0.604 3 V N -0.379 119.563 119.914 0.048 0.000 3.627 3 V HA -0.219 3.901 4.120 0.000 0.000 0.518 3 V C -0.799 175.326 176.094 0.051 0.000 0.682 3 V CA 0.047 62.376 62.300 0.049 0.000 2.073 3 V CB -1.131 30.716 31.823 0.041 0.000 2.489 3 V HN 0.307 nan 8.190 nan 0.000 0.513 4 I N 4.707 125.311 120.570 0.056 0.000 2.525 4 I HA 0.636 4.806 4.170 0.000 0.000 0.301 4 I C 0.535 176.636 176.117 -0.027 0.000 0.992 4 I CA -0.986 60.336 61.300 0.036 0.000 1.162 4 I CB 1.724 39.776 38.000 0.086 0.000 1.332 4 I HN 0.685 nan 8.210 nan 0.000 0.458 5 L N 4.319 125.512 121.223 -0.051 0.000 2.421 5 L HA 0.265 4.605 4.340 0.000 0.000 0.263 5 L C 0.218 176.995 176.870 -0.155 0.000 1.122 5 L CA -0.526 54.268 54.840 -0.075 0.000 0.804 5 L CB 0.756 42.795 42.059 -0.034 0.000 1.150 5 L HN 0.476 nan 8.230 nan 0.000 0.457 6 L N -0.264 120.871 121.223 -0.146 0.000 2.639 6 L HA 0.266 4.606 4.340 0.000 0.000 0.183 6 L C 0.866 177.669 176.870 -0.111 0.000 1.308 6 L CA 0.673 55.411 54.840 -0.170 0.000 0.875 6 L CB -0.773 41.190 42.059 -0.159 0.000 1.189 6 L HN 0.509 nan 8.230 nan 0.000 0.523 7 D N 0.040 120.388 120.400 -0.087 0.000 2.314 7 D HA -0.029 4.611 4.640 0.000 0.000 0.252 7 D C 0.987 177.265 176.300 -0.038 0.000 1.295 7 D CA 0.010 53.974 54.000 -0.059 0.000 0.995 7 D CB 0.903 41.669 40.800 -0.057 0.000 1.125 7 D HN -0.086 nan 8.370 nan 0.000 0.537 8 K N -0.473 119.915 120.400 -0.020 0.000 1.964 8 K HA -0.027 4.293 4.320 0.000 0.000 0.218 8 K C -0.286 176.324 176.600 0.016 0.000 1.043 8 K CA 0.608 56.893 56.287 -0.002 0.000 0.966 8 K CB -0.367 32.136 32.500 0.005 0.000 0.739 8 K HN 0.283 nan 8.250 nan 0.000 0.443 9 V N -1.008 118.927 119.914 0.034 0.000 3.436 9 V HA -0.159 3.961 4.120 0.000 0.000 0.491 9 V C 0.408 176.552 176.094 0.084 0.000 0.682 9 V CA -0.092 62.255 62.300 0.078 0.000 2.037 9 V CB -1.496 30.380 31.823 0.087 0.000 2.477 9 V HN 0.689 nan 8.190 nan 0.000 0.505 10 A N 4.853 127.734 122.820 0.101 0.000 2.141 10 A HA 0.171 4.491 4.320 0.000 0.000 0.311 10 A C 1.218 178.840 177.584 0.063 0.000 1.377 10 A CA 0.978 53.058 52.037 0.073 0.000 0.923 10 A CB -0.325 18.717 19.000 0.070 0.000 1.158 10 A HN 1.640 nan 8.150 nan 0.000 0.520 11 N N -1.375 117.346 118.700 0.035 0.000 2.050 11 N HA -0.215 4.525 4.740 0.000 0.000 0.242 11 N C 0.591 176.113 175.510 0.021 0.000 1.170 11 N CA 1.874 54.933 53.050 0.014 0.000 0.841 11 N CB -0.762 37.716 38.487 -0.015 0.000 1.227 11 N HN 0.701 nan 8.380 nan 0.000 0.636 12 L N -7.101 114.146 121.223 0.040 0.000 1.645 12 L HA 0.300 4.640 4.340 0.000 0.000 0.177 12 L C 1.012 177.907 176.870 0.042 0.000 1.266 12 L CA 0.002 54.867 54.840 0.042 0.000 1.244 12 L CB -0.644 41.452 42.059 0.061 0.000 2.568 12 L HN -0.130 nan 8.230 nan 0.000 0.502 13 G N 1.288 110.120 108.800 0.054 0.000 2.614 13 G HA2 0.298 4.258 3.960 0.000 0.000 0.229 13 G HA3 0.298 4.258 3.960 0.000 0.000 0.229 13 G C 0.325 175.236 174.900 0.018 0.000 1.232 13 G CA 0.814 45.936 45.100 0.037 0.000 0.857 13 G HN 0.995 nan 8.290 nan 0.000 0.560 14 S N 0.243 115.945 115.700 0.004 0.000 3.202 14 S HA 0.119 4.589 4.470 0.000 0.000 0.132 14 S C 0.366 174.954 174.600 -0.020 0.000 0.854 14 S CA -0.280 57.917 58.200 -0.004 0.000 0.832 14 S CB -0.179 63.023 63.200 0.003 0.000 1.430 14 S HN 1.169 nan 8.310 nan 0.000 0.643 15 L N 0.221 121.425 121.223 -0.033 0.000 4.396 15 L HA -0.233 4.107 4.340 0.000 0.000 0.440 15 L C 1.330 178.151 176.870 -0.082 0.000 1.113 15 L CA 2.073 56.879 54.840 -0.055 0.000 0.975 15 L CB -2.422 39.613 42.059 -0.040 0.000 1.852 15 L HN 1.408 nan 8.230 nan 0.000 1.048 16 G N -2.620 106.135 108.800 -0.075 0.000 3.216 16 G HA2 -0.047 3.913 3.960 0.000 0.000 0.221 16 G HA3 -0.047 3.913 3.960 0.000 0.000 0.221 16 G C 0.034 174.918 174.900 -0.027 0.000 0.949 16 G CA -0.004 45.041 45.100 -0.093 0.000 0.952 16 G HN 0.335 nan 8.290 nan 0.000 0.657 17 D N 0.027 120.421 120.400 -0.010 0.000 2.393 17 D HA 0.483 5.123 4.640 0.000 0.000 0.246 17 D C 0.652 176.967 176.300 0.025 0.000 1.275 17 D CA 0.276 54.284 54.000 0.013 0.000 0.979 17 D CB 0.520 41.328 40.800 0.013 0.000 1.101 17 D HN 0.159 nan 8.370 nan 0.000 0.505 18 Q N 0.838 120.658 119.800 0.033 0.000 2.506 18 Q HA 0.434 4.774 4.340 0.000 0.000 0.242 18 Q C -1.447 174.575 176.000 0.037 0.000 1.060 18 Q CA -0.645 55.182 55.803 0.041 0.000 0.826 18 Q CB 0.488 29.253 28.738 0.044 0.000 1.169 18 Q HN 0.284 nan 8.270 nan 0.000 0.521 19 V N 0.871 120.809 119.914 0.041 0.000 2.732 19 V HA 0.639 4.759 4.120 0.000 0.000 0.310 19 V C -0.496 175.626 176.094 0.047 0.000 1.053 19 V CA -0.966 61.359 62.300 0.042 0.000 0.957 19 V CB 2.061 33.915 31.823 0.052 0.000 1.018 19 V HN 0.794 nan 8.190 nan 0.000 0.452 20 N N 1.946 120.671 118.700 0.042 0.000 2.469 20 N HA 0.510 5.250 4.740 0.000 0.000 0.253 20 N C -1.494 174.045 175.510 0.049 0.000 0.970 20 N CA -0.305 52.770 53.050 0.042 0.000 0.940 20 N CB 1.891 40.396 38.487 0.029 0.000 1.128 20 N HN 0.704 nan 8.380 nan 0.000 0.503 21 V N 3.651 123.607 119.914 0.071 0.000 2.715 21 V HA 0.331 4.451 4.120 0.000 0.000 0.310 21 V C -0.234 175.915 176.094 0.093 0.000 1.054 21 V CA -0.895 61.464 62.300 0.099 0.000 0.928 21 V CB 1.631 33.571 31.823 0.195 0.000 1.007 21 V HN 0.580 nan 8.190 nan 0.000 0.437 22 K N 4.479 124.923 120.400 0.073 0.000 2.466 22 K HA 0.123 4.443 4.320 0.000 0.000 0.278 22 K C 1.474 178.135 176.600 0.101 0.000 1.048 22 K CA 0.671 56.994 56.287 0.061 0.000 1.088 22 K CB 0.509 33.020 32.500 0.019 0.000 0.884 22 K HN 0.940 nan 8.250 nan 0.000 0.478 23 A N 4.559 127.420 122.820 0.069 0.000 1.771 23 A HA -0.354 3.966 4.320 0.000 0.000 0.290 23 A C 2.047 179.683 177.584 0.086 0.000 3.024 23 A CA 2.697 54.773 52.037 0.065 0.000 0.911 23 A CB -1.860 17.166 19.000 0.044 0.000 0.802 23 A HN 0.968 nan 8.150 nan 0.000 0.514 24 G N -3.112 105.742 108.800 0.091 0.000 2.453 24 G HA2 -0.222 3.738 3.960 0.000 0.000 0.215 24 G HA3 -0.222 3.738 3.960 0.000 0.000 0.215 24 G C 1.419 176.410 174.900 0.151 0.000 1.201 24 G CA 1.489 46.648 45.100 0.098 0.000 0.784 24 G HN 0.714 nan 8.290 nan 0.000 0.545 25 Y N 2.102 122.420 120.300 0.029 0.000 2.181 25 Y HA -0.317 4.233 4.550 -0.000 0.000 0.279 25 Y C 2.843 178.833 175.900 0.151 0.000 1.228 25 Y CA 1.633 59.765 58.100 0.055 0.000 1.164 25 Y CB -0.470 38.004 38.460 0.023 0.000 0.959 25 Y HN 0.266 nan 8.280 nan 0.000 0.521 26 A N -0.368 122.526 122.820 0.123 0.000 1.850 26 A HA 0.015 4.335 4.320 0.000 0.000 0.212 26 A C 1.610 179.207 177.584 0.021 0.000 1.208 26 A CA 0.643 52.701 52.037 0.035 0.000 0.609 26 A CB -0.199 18.837 19.000 0.060 0.000 0.860 26 A HN 0.144 nan 8.150 nan 0.000 0.448 27 R N 1.101 121.626 120.500 0.041 0.000 4.792 27 R HA 0.243 4.583 4.340 0.000 0.000 0.205 27 R C -0.333 175.988 176.300 0.034 0.000 1.875 27 R CA 0.171 56.287 56.100 0.026 0.000 1.588 27 R CB -1.448 28.868 30.300 0.026 0.000 1.401 27 R HN 0.751 nan 8.270 nan 0.000 0.834 28 N N -1.491 117.234 118.700 0.041 0.000 2.226 28 N HA -0.099 4.641 4.740 0.000 0.000 0.244 28 N C -0.447 175.153 175.510 0.150 0.000 1.449 28 N CA 0.228 53.322 53.050 0.074 0.000 1.568 28 N CB 0.261 38.798 38.487 0.084 0.000 1.272 28 N HN 0.250 nan 8.380 nan 0.000 0.782 29 F N -0.305 119.573 119.950 -0.120 0.000 1.682 29 F HA 0.241 4.768 4.527 -0.000 0.000 0.282 29 F C 0.190 175.848 175.800 -0.237 0.000 1.222 29 F CA -0.094 57.800 58.000 -0.177 0.000 1.284 29 F CB -0.421 38.442 39.000 -0.229 0.000 1.948 29 F HN -0.159 nan 8.300 nan 0.000 0.167 30 L N 1.561 122.641 121.223 -0.238 0.000 2.017 30 L HA -0.059 4.281 4.340 0.000 0.000 0.208 30 L C 1.128 177.833 176.870 -0.276 0.000 1.073 30 L CA 1.832 56.475 54.840 -0.329 0.000 0.745 30 L CB -0.630 41.318 42.059 -0.186 0.000 0.894 30 L HN 0.210 nan 8.230 nan 0.000 0.432 31 V N -4.764 115.047 119.914 -0.171 0.000 3.815 31 V HA 0.406 4.526 4.120 0.000 0.000 0.284 31 V C -2.069 173.951 176.094 -0.122 0.000 1.266 31 V CA -1.648 60.573 62.300 -0.133 0.000 0.923 31 V CB -0.522 31.254 31.823 -0.077 0.000 1.267 31 V HN -0.018 nan 8.190 nan 0.000 0.461 32 P HA -0.223 nan 4.420 nan 0.000 0.014 32 P C -0.047 177.183 177.300 -0.117 0.000 0.572 32 P CA 1.987 65.041 63.100 -0.078 0.000 1.034 32 P CB -0.737 30.933 31.700 -0.050 0.000 1.907 33 Q N -1.747 117.960 119.800 -0.155 0.000 1.659 33 Q HA 0.190 4.530 4.340 0.000 0.000 0.147 33 Q C 0.346 176.210 176.000 -0.228 0.000 0.665 33 Q CA 0.377 56.051 55.803 -0.216 0.000 0.797 33 Q CB -0.504 28.028 28.738 -0.342 0.000 1.266 33 Q HN 0.296 nan 8.270 nan 0.000 0.329 34 G N 2.169 110.872 108.800 -0.161 0.000 2.528 34 G HA2 -0.281 3.679 3.960 0.000 0.000 0.231 34 G HA3 -0.281 3.679 3.960 0.000 0.000 0.231 34 G C 0.161 174.962 174.900 -0.165 0.000 0.143 34 G CA 1.169 46.186 45.100 -0.138 0.000 1.122 34 G HN 0.351 nan 8.290 nan 0.000 0.525 35 K N -0.146 120.159 120.400 -0.158 0.000 2.430 35 K HA 0.473 4.793 4.320 0.000 0.000 0.158 35 K C 0.283 176.813 176.600 -0.116 0.000 1.655 35 K CA 0.364 56.560 56.287 -0.151 0.000 1.051 35 K CB 0.132 32.505 32.500 -0.213 0.000 1.547 35 K HN 1.830 nan 8.250 nan 0.000 0.505 36 A N -0.064 122.691 122.820 -0.107 0.000 2.343 36 A HA 0.608 4.928 4.320 0.000 0.000 0.296 36 A C -2.011 175.543 177.584 -0.050 0.000 1.020 36 A CA -0.207 51.785 52.037 -0.074 0.000 0.579 36 A CB 1.170 20.144 19.000 -0.044 0.000 1.441 36 A HN 0.139 nan 8.150 nan 0.000 0.552 37 V N -0.096 119.812 119.914 -0.010 0.000 3.023 37 V HA 0.659 4.779 4.120 0.000 0.000 0.294 37 V C -3.017 173.098 176.094 0.035 0.000 1.324 37 V CA -1.668 60.644 62.300 0.020 0.000 0.979 37 V CB 2.390 34.261 31.823 0.081 0.000 1.093 37 V HN 0.761 nan 8.190 nan 0.000 0.434 38 P HA 0.096 nan 4.420 nan 0.000 0.258 38 P C -0.019 177.300 177.300 0.030 0.000 1.172 38 P CA 0.616 63.727 63.100 0.019 0.000 0.762 38 P CB 0.538 32.239 31.700 0.002 0.000 0.764 39 A N 3.392 126.236 122.820 0.039 0.000 3.004 39 A HA 0.050 4.370 4.320 0.000 0.000 0.254 39 A C 1.373 178.973 177.584 0.027 0.000 1.857 39 A CA 0.303 52.369 52.037 0.048 0.000 1.460 39 A CB -1.333 17.697 19.000 0.051 0.000 0.963 39 A HN 0.565 nan 8.150 nan 0.000 0.624 40 T N -2.299 112.259 114.554 0.007 0.000 3.427 40 T HA 0.053 4.403 4.350 0.000 0.000 0.256 40 T C 1.027 175.724 174.700 -0.005 0.000 1.172 40 T CA 0.653 62.749 62.100 -0.007 0.000 1.018 40 T CB -0.692 68.159 68.868 -0.029 0.000 0.981 40 T HN 0.737 nan 8.240 nan 0.000 0.555 41 K N 0.124 120.529 120.400 0.008 0.000 7.382 41 K HA -0.357 3.963 4.320 0.000 0.000 0.476 41 K C 1.446 178.051 176.600 0.009 0.000 0.371 41 K CA 2.027 58.322 56.287 0.013 0.000 1.942 41 K CB -1.551 30.955 32.500 0.011 0.000 0.717 41 K HN 0.455 nan 8.250 nan 0.000 0.835 42 K N 1.459 121.857 120.400 -0.003 0.000 2.293 42 K HA -0.172 4.148 4.320 0.000 0.000 0.204 42 K C 1.247 177.846 176.600 -0.002 0.000 1.045 42 K CA 2.215 58.504 56.287 0.002 0.000 0.933 42 K CB -0.135 32.357 32.500 -0.013 0.000 0.736 42 K HN 0.461 nan 8.250 nan 0.000 0.463 43 N N 0.513 119.183 118.700 -0.050 0.000 2.436 43 N HA 0.006 4.746 4.740 0.000 0.000 0.178 43 N C 1.896 177.413 175.510 0.012 0.000 1.026 43 N CA 0.858 53.833 53.050 -0.125 0.000 0.880 43 N CB -0.095 38.308 38.487 -0.140 0.000 1.061 43 N HN 0.274 nan 8.380 nan 0.000 0.434 44 I N -0.121 120.482 120.570 0.056 0.000 2.953 44 I HA -0.146 4.024 4.170 0.000 0.000 0.271 44 I C 0.957 177.125 176.117 0.085 0.000 1.286 44 I CA 1.469 62.824 61.300 0.091 0.000 1.449 44 I CB -0.165 37.874 38.000 0.065 0.000 1.086 44 I HN 0.106 nan 8.210 nan 0.000 0.483 45 E N 0.688 120.925 120.200 0.063 0.000 2.228 45 E HA 0.047 4.397 4.350 0.000 0.000 0.197 45 E C 1.808 178.432 176.600 0.040 0.000 0.909 45 E CA 0.353 56.780 56.400 0.044 0.000 0.911 45 E CB -0.388 29.323 29.700 0.018 0.000 0.887 45 E HN 0.401 nan 8.360 nan 0.000 0.481 46 F N 0.655 120.495 119.950 -0.183 0.000 2.141 46 F HA -0.228 4.299 4.527 0.000 0.000 0.300 46 F C 0.846 176.453 175.800 -0.322 0.000 1.079 46 F CA 1.207 58.999 58.000 -0.347 0.000 1.264 46 F CB 0.213 38.844 39.000 -0.614 0.000 1.011 46 F HN -0.031 nan 8.300 nan 0.000 0.487 47 F N -0.758 119.371 119.950 0.298 0.000 2.735 47 F HA 0.219 4.746 4.527 -0.000 0.000 0.304 47 F C 1.561 177.417 175.800 0.093 0.000 1.119 47 F CA -0.475 57.637 58.000 0.188 0.000 1.280 47 F CB -0.248 38.843 39.000 0.150 0.000 0.994 47 F HN -0.011 nan 8.300 nan 0.000 0.520 48 E N 0.196 120.517 120.200 0.200 0.000 2.391 48 E HA 0.223 4.573 4.350 0.000 0.000 0.206 48 E C 2.138 178.781 176.600 0.073 0.000 0.851 48 E CA 0.605 57.076 56.400 0.118 0.000 1.059 48 E CB 0.481 30.232 29.700 0.083 0.000 1.065 48 E HN 0.156 nan 8.360 nan 0.000 0.512 49 A N 1.192 124.039 122.820 0.044 0.000 2.139 49 A HA -0.177 4.143 4.320 0.000 0.000 0.221 49 A C 2.103 179.696 177.584 0.014 0.000 1.159 49 A CA 1.400 53.436 52.037 -0.002 0.000 0.662 49 A CB -0.350 18.608 19.000 -0.070 0.000 0.796 49 A HN 0.035 nan 8.150 nan 0.000 0.463 50 R N -0.404 120.135 120.500 0.065 0.000 2.062 50 R HA 0.078 4.418 4.340 0.000 0.000 0.226 50 R C 1.950 178.280 176.300 0.049 0.000 1.125 50 R CA 1.099 57.240 56.100 0.068 0.000 0.966 50 R CB -0.228 30.146 30.300 0.123 0.000 0.861 50 R HN 0.484 nan 8.270 nan 0.000 0.433 51 R N -0.143 120.393 120.500 0.059 0.000 2.395 51 R HA -0.000 4.340 4.340 0.000 0.000 0.203 51 R C 1.062 177.378 176.300 0.026 0.000 1.076 51 R CA 0.823 56.948 56.100 0.041 0.000 1.059 51 R CB 0.071 30.400 30.300 0.048 0.000 0.860 51 R HN 0.221 nan 8.270 nan 0.000 0.476 52 A N 0.577 123.410 122.820 0.021 0.000 1.921 52 A HA 0.003 4.323 4.320 0.000 0.000 0.202 52 A C 1.414 179.000 177.584 0.003 0.000 1.721 52 A CA -0.312 51.731 52.037 0.010 0.000 1.025 52 A CB 0.149 19.152 19.000 0.006 0.000 1.060 52 A HN 0.197 nan 8.150 nan 0.000 0.535 53 E N 0.194 120.394 120.200 0.000 0.000 2.357 53 E HA 0.074 4.424 4.350 0.000 0.000 0.194 53 E C 0.125 176.724 176.600 -0.001 0.000 1.177 53 E CA 0.193 56.590 56.400 -0.006 0.000 0.998 53 E CB -0.069 29.622 29.700 -0.015 0.000 1.106 53 E HN 0.380 nan 8.360 nan 0.000 0.470 54 L N -0.981 120.244 121.223 0.003 0.000 2.033 54 L HA 0.065 4.405 4.340 0.000 0.000 0.115 54 L C 0.974 177.845 176.870 0.001 0.000 1.480 54 L CA 0.287 55.129 54.840 0.003 0.000 1.036 54 L CB -0.438 41.628 42.059 0.011 0.000 2.060 54 L HN 0.070 nan 8.230 nan 0.000 0.464 55 E N 0.613 120.816 120.200 0.005 0.000 2.520 55 E HA 0.076 4.426 4.350 0.000 0.000 0.201 55 E C 0.788 177.389 176.600 0.000 0.000 1.122 55 E CA 0.702 57.104 56.400 0.003 0.000 0.896 55 E CB 0.210 29.914 29.700 0.007 0.000 0.891 55 E HN 0.440 nan 8.360 nan 0.000 0.533 56 A N -0.153 122.666 122.820 -0.001 0.000 2.733 56 A HA 0.113 4.433 4.320 0.000 0.000 0.232 56 A C 1.450 179.031 177.584 -0.006 0.000 1.251 56 A CA -0.235 51.800 52.037 -0.003 0.000 1.015 56 A CB 0.422 19.422 19.000 -0.001 0.000 1.291 56 A HN -0.035 nan 8.150 nan 0.000 0.595 57 K N 0.428 120.824 120.400 -0.006 0.000 2.218 57 K HA 0.376 4.696 4.320 0.000 0.000 0.214 57 K C 1.057 177.650 176.600 -0.012 0.000 1.033 57 K CA 1.048 57.330 56.287 -0.009 0.000 0.949 57 K CB -0.378 32.117 32.500 -0.008 0.000 0.993 57 K HN 0.265 nan 8.250 nan 0.000 0.464 58 L N 0.921 122.137 121.223 -0.011 0.000 2.612 58 L HA 0.308 4.648 4.340 0.000 0.000 0.230 58 L C 1.078 177.936 176.870 -0.020 0.000 1.140 58 L CA 0.346 55.177 54.840 -0.015 0.000 0.896 58 L CB 0.106 42.158 42.059 -0.012 0.000 1.065 58 L HN 0.213 nan 8.230 nan 0.000 0.447 59 A N -0.502 122.308 122.820 -0.018 0.000 2.430 59 A HA 0.076 4.396 4.320 0.000 0.000 0.243 59 A C 1.738 179.309 177.584 -0.023 0.000 1.254 59 A CA 0.036 52.060 52.037 -0.021 0.000 0.914 59 A CB 0.117 19.108 19.000 -0.015 0.000 0.998 59 A HN 0.407 nan 8.150 nan 0.000 0.515 60 E N -1.054 119.133 120.200 -0.022 0.000 2.441 60 E HA 0.088 4.438 4.350 0.000 0.000 0.212 60 E C 0.543 177.127 176.600 -0.026 0.000 0.840 60 E CA 0.412 56.799 56.400 -0.022 0.000 1.143 60 E CB 0.587 30.278 29.700 -0.015 0.000 1.153 60 E HN 0.134 nan 8.360 nan 0.000 0.539 61 V N 2.647 122.545 119.914 -0.026 0.000 3.444 61 V HA -0.120 4.000 4.120 0.000 0.000 0.271 61 V C 1.895 177.963 176.094 -0.044 0.000 1.188 61 V CA 0.969 63.252 62.300 -0.029 0.000 1.168 61 V CB -0.397 31.412 31.823 -0.023 0.000 0.810 61 V HN 0.402 nan 8.190 nan 0.000 0.500 62 L N -0.511 120.680 121.223 -0.053 0.000 2.418 62 L HA 0.421 4.761 4.340 0.000 0.000 0.218 62 L C 1.304 178.121 176.870 -0.089 0.000 1.125 62 L CA 0.996 55.787 54.840 -0.082 0.000 0.835 62 L CB -0.816 41.194 42.059 -0.082 0.000 0.953 62 L HN 0.065 nan 8.230 nan 0.000 0.454 63 A N -0.135 122.649 122.820 -0.059 0.000 2.736 63 A HA 0.806 5.126 4.320 0.000 0.000 0.335 63 A C 0.836 178.397 177.584 -0.037 0.000 1.446 63 A CA 0.186 52.193 52.037 -0.049 0.000 1.028 63 A CB -0.148 18.832 19.000 -0.033 0.000 1.154 63 A HN 0.502 nan 8.150 nan 0.000 0.507 64 A N 1.242 124.037 122.820 -0.041 0.000 2.474 64 A HA 0.640 4.960 4.320 0.000 0.000 0.221 64 A C 0.853 178.427 177.584 -0.016 0.000 1.298 64 A CA 0.785 52.807 52.037 -0.025 0.000 1.008 64 A CB 0.329 19.314 19.000 -0.025 0.000 1.217 64 A HN 1.750 nan 8.150 nan 0.000 0.553 65 A N 0.879 123.687 122.820 -0.021 0.000 3.370 65 A HA 0.496 4.816 4.320 0.000 0.000 0.295 65 A C -0.312 177.271 177.584 -0.002 0.000 1.030 65 A CA -0.525 51.510 52.037 -0.003 0.000 0.883 65 A CB -0.648 18.359 19.000 0.011 0.000 1.191 65 A HN 0.257 nan 8.150 nan 0.000 0.507 66 N N 1.622 120.322 118.700 0.000 0.000 2.223 66 N HA 0.131 4.871 4.740 0.000 0.000 0.271 66 N C 1.216 176.740 175.510 0.023 0.000 1.315 66 N CA 1.581 54.635 53.050 0.006 0.000 0.835 66 N CB 0.181 38.675 38.487 0.012 0.000 1.066 66 N HN 1.642 nan 8.380 nan 0.000 0.486 67 A N 3.405 126.238 122.820 0.022 0.000 3.367 67 A HA -0.347 3.973 4.320 0.000 0.000 0.270 67 A C 1.734 179.354 177.584 0.060 0.000 1.135 67 A CA 2.093 54.160 52.037 0.050 0.000 0.990 67 A CB -1.931 17.122 19.000 0.089 0.000 1.026 67 A HN 1.108 nan 8.150 nan 0.000 0.763 68 R N -3.026 117.502 120.500 0.047 0.000 3.793 68 R HA -0.313 4.027 4.340 0.000 0.000 0.318 68 R C 0.563 176.901 176.300 0.062 0.000 0.729 68 R CA 2.725 58.863 56.100 0.064 0.000 1.731 68 R CB -2.317 28.041 30.300 0.097 0.000 1.879 68 R HN 2.233 nan 8.270 nan 0.000 0.498 69 A N 1.795 124.658 122.820 0.071 0.000 2.544 69 A HA 0.269 4.589 4.320 0.000 0.000 0.301 69 A C 0.973 178.587 177.584 0.051 0.000 1.368 69 A CA 0.314 52.390 52.037 0.065 0.000 1.045 69 A CB 0.145 19.193 19.000 0.081 0.000 1.129 69 A HN 0.563 nan 8.150 nan 0.000 0.540 70 E N 1.752 121.975 120.200 0.040 0.000 2.067 70 E HA -0.025 4.325 4.350 0.000 0.000 0.194 70 E C 1.040 177.656 176.600 0.027 0.000 0.950 70 E CA 0.765 57.183 56.400 0.031 0.000 0.872 70 E CB 0.047 29.762 29.700 0.025 0.000 0.877 70 E HN 0.827 nan 8.360 nan 0.000 0.470 71 K N 0.886 121.301 120.400 0.024 0.000 2.493 71 K HA 0.274 4.594 4.320 0.000 0.000 0.207 71 K C 0.842 177.455 176.600 0.021 0.000 1.033 71 K CA 0.011 56.310 56.287 0.020 0.000 1.161 71 K CB 0.297 32.807 32.500 0.016 0.000 0.873 71 K HN 0.083 nan 8.250 nan 0.000 0.491 72 I N 2.924 123.509 120.570 0.026 0.000 3.801 72 I HA 0.033 4.203 4.170 0.000 0.000 0.338 72 I C -0.278 175.855 176.117 0.027 0.000 1.513 72 I CA -0.497 60.819 61.300 0.026 0.000 1.197 72 I CB -0.120 37.899 38.000 0.032 0.000 1.300 72 I HN 0.286 nan 8.210 nan 0.000 0.433 73 N N 0.929 119.643 118.700 0.024 0.000 2.295 73 N HA 0.168 4.908 4.740 0.000 0.000 0.221 73 N C 0.329 175.849 175.510 0.016 0.000 1.129 73 N CA 0.207 53.270 53.050 0.023 0.000 0.836 73 N CB 0.740 39.241 38.487 0.023 0.000 1.040 73 N HN 0.190 nan 8.380 nan 0.000 0.494 74 A N 0.088 122.917 122.820 0.014 0.000 2.568 74 A HA 0.565 4.885 4.320 0.000 0.000 0.287 74 A C -0.364 177.225 177.584 0.008 0.000 0.967 74 A CA -0.534 51.509 52.037 0.009 0.000 1.004 74 A CB -0.318 18.687 19.000 0.008 0.000 1.233 74 A HN 0.166 nan 8.150 nan 0.000 0.513 75 L N -1.609 119.620 121.223 0.010 0.000 0.585 75 L HA -0.165 4.175 4.340 0.000 0.000 0.356 75 L C -0.100 176.774 176.870 0.007 0.000 0.995 75 L CA 0.689 55.534 54.840 0.008 0.000 1.223 75 L CB -0.538 41.524 42.059 0.004 0.000 0.010 75 L HN 0.531 nan 8.230 nan 0.000 0.091 76 E N -0.228 119.975 120.200 0.004 0.000 2.222 76 E HA 0.608 4.958 4.350 0.000 0.000 0.267 76 E C -0.745 175.855 176.600 -0.000 0.000 0.963 76 E CA -0.355 56.046 56.400 0.002 0.000 0.837 76 E CB 1.492 31.192 29.700 -0.000 0.000 1.183 76 E HN 0.500 nan 8.360 nan 0.000 0.403 77 T N 1.840 116.394 114.554 -0.001 0.000 2.867 77 T HA 0.151 4.501 4.350 0.000 0.000 0.297 77 T C -0.038 174.660 174.700 -0.004 0.000 0.989 77 T CA 0.019 62.118 62.100 -0.002 0.000 1.159 77 T CB -0.116 68.751 68.868 -0.001 0.000 0.928 77 T HN 0.387 nan 8.240 nan 0.000 0.538 78 V N 3.196 123.108 119.914 -0.003 0.000 2.229 78 V HA 0.147 4.267 4.120 0.000 0.000 0.245 78 V C 1.387 177.478 176.094 -0.004 0.000 1.243 78 V CA -0.386 61.912 62.300 -0.004 0.000 1.176 78 V CB -1.060 30.761 31.823 -0.002 0.000 1.323 78 V HN 0.883 nan 8.190 nan 0.000 0.499 79 T N 3.688 118.238 114.554 -0.005 0.000 2.607 79 T HA -0.107 4.243 4.350 0.000 0.000 0.267 79 T C 1.365 176.063 174.700 -0.004 0.000 1.049 79 T CA 2.350 64.448 62.100 -0.005 0.000 1.162 79 T CB -0.086 68.778 68.868 -0.007 0.000 0.863 79 T HN 0.563 nan 8.240 nan 0.000 0.424 80 I N -1.177 119.390 120.570 -0.005 0.000 4.222 80 I HA 0.603 4.773 4.170 0.000 0.000 0.256 80 I C 1.048 177.164 176.117 -0.002 0.000 0.969 80 I CA 0.550 61.848 61.300 -0.003 0.000 2.156 80 I CB -0.316 37.682 38.000 -0.003 0.000 1.559 80 I HN 0.351 nan 8.210 nan 0.000 0.467 81 A N 0.611 123.429 122.820 -0.003 0.000 4.083 81 A HA 0.370 4.690 4.320 0.000 0.000 0.082 81 A C -0.078 177.503 177.584 -0.005 0.000 1.330 81 A CA 0.793 52.829 52.037 -0.001 0.000 1.888 81 A CB -0.543 18.460 19.000 0.005 0.000 2.110 81 A HN 0.413 nan 8.150 nan 0.000 0.940 82 S N -1.328 114.373 115.700 0.001 0.000 2.702 82 S HA 0.542 5.012 4.470 0.000 0.000 0.257 82 S C -0.126 174.477 174.600 0.005 0.000 0.981 82 S CA 1.002 59.200 58.200 -0.003 0.000 1.414 82 S CB 0.460 63.656 63.200 -0.007 0.000 1.239 82 S HN 1.471 nan 8.310 nan 0.000 0.676 83 K N -0.142 120.266 120.400 0.014 0.000 10.274 83 K HA 0.493 4.813 4.320 0.000 0.000 1.149 83 K C -0.665 175.956 176.600 0.035 0.000 1.266 83 K CA 0.567 56.869 56.287 0.025 0.000 0.778 83 K CB -1.334 31.182 32.500 0.027 0.000 1.448 83 K HN 1.246 nan 8.250 nan 0.000 0.466 84 A N -1.232 121.619 122.820 0.053 0.000 2.526 84 A HA 0.830 5.150 4.320 0.000 0.000 0.306 84 A C -0.503 177.141 177.584 0.101 0.000 1.088 84 A CA 0.572 52.647 52.037 0.064 0.000 0.600 84 A CB 0.333 19.360 19.000 0.046 0.000 1.423 84 A HN 1.861 nan 8.150 nan 0.000 0.582 85 G N -1.820 107.037 108.800 0.095 0.000 2.351 85 G HA2 0.508 4.468 3.960 0.000 0.000 0.279 85 G HA3 0.508 4.468 3.960 0.000 0.000 0.279 85 G C -0.965 173.974 174.900 0.064 0.000 1.297 85 G CA 0.934 46.096 45.100 0.103 0.000 0.886 85 G HN 1.643 nan 8.290 nan 0.000 0.493 86 D N 0.808 121.206 120.400 -0.003 0.000 2.811 86 D HA -0.134 4.506 4.640 0.000 0.000 0.231 86 D C 0.433 176.718 176.300 -0.026 0.000 1.157 86 D CA 1.881 55.859 54.000 -0.037 0.000 0.716 86 D CB -0.800 40.036 40.800 0.060 0.000 1.077 86 D HN 0.869 nan 8.370 nan 0.000 0.428 87 E N -1.772 118.408 120.200 -0.034 0.000 2.246 87 E HA -0.194 4.156 4.350 0.000 0.000 0.173 87 E C 1.211 177.808 176.600 -0.004 0.000 1.532 87 E CA 0.768 57.155 56.400 -0.022 0.000 0.672 87 E CB -1.334 28.347 29.700 -0.033 0.000 1.078 87 E HN 0.737 nan 8.360 nan 0.000 0.338 88 G N 0.647 109.451 108.800 0.007 0.000 2.792 88 G HA2 -0.302 3.658 3.960 0.000 0.000 0.201 88 G HA3 -0.302 3.658 3.960 0.000 0.000 0.201 88 G C 0.540 175.456 174.900 0.026 0.000 1.322 88 G CA 0.231 45.339 45.100 0.014 0.000 0.910 88 G HN 0.374 nan 8.290 nan 0.000 0.535 89 K N 0.078 120.497 120.400 0.032 0.000 3.018 89 K HA 0.624 4.944 4.320 0.000 0.000 0.341 89 K C -0.227 176.412 176.600 0.065 0.000 1.018 89 K CA 0.060 56.375 56.287 0.047 0.000 1.146 89 K CB -0.082 32.449 32.500 0.052 0.000 1.160 89 K HN 0.221 nan 8.250 nan 0.000 0.471 90 L N -0.841 120.434 121.223 0.087 0.000 2.327 90 L HA 0.378 4.718 4.340 0.000 0.000 0.258 90 L C -0.156 176.833 176.870 0.198 0.000 1.024 90 L CA -0.137 54.769 54.840 0.111 0.000 0.825 90 L CB 1.733 43.833 42.059 0.068 0.000 1.386 90 L HN 0.821 nan 8.230 nan 0.000 0.417 91 F N -0.981 118.970 119.950 0.002 0.000 2.065 91 F HA 0.442 4.969 4.527 0.000 0.000 0.343 91 F C 0.718 176.518 175.800 -0.000 0.000 0.923 91 F CA 0.322 58.323 58.000 0.001 0.000 1.107 91 F CB 0.010 39.011 39.000 0.001 0.000 1.331 91 F HN 0.447 nan 8.300 nan 0.000 0.578 92 G N 2.238 111.087 108.800 0.081 0.000 2.415 92 G HA2 0.436 4.396 3.960 0.000 0.000 0.269 92 G HA3 0.436 4.396 3.960 0.000 0.000 0.269 92 G C -0.377 174.482 174.900 -0.068 0.000 1.209 92 G CA 0.352 45.436 45.100 -0.027 0.000 0.835 92 G HN 0.511 nan 8.290 nan 0.000 0.534 93 S N 1.027 116.668 115.700 -0.098 0.000 2.767 93 S HA 0.631 5.101 4.470 0.000 0.000 0.300 93 S C 0.014 174.589 174.600 -0.042 0.000 1.123 93 S CA -0.967 57.188 58.200 -0.076 0.000 0.992 93 S CB 1.350 64.490 63.200 -0.099 0.000 1.138 93 S HN 0.357 nan 8.310 nan 0.000 0.550 94 I N 2.389 122.938 120.570 -0.036 0.000 2.301 94 I HA 0.294 4.464 4.170 0.000 0.000 0.292 94 I C 1.442 177.546 176.117 -0.022 0.000 1.046 94 I CA 0.008 61.293 61.300 -0.026 0.000 1.282 94 I CB -0.306 37.679 38.000 -0.025 0.000 1.409 94 I HN 0.974 nan 8.210 nan 0.000 0.484 95 G N 4.093 112.883 108.800 -0.018 0.000 2.744 95 G HA2 -0.043 3.917 3.960 0.000 0.000 0.257 95 G HA3 -0.043 3.917 3.960 0.000 0.000 0.257 95 G C 0.724 175.619 174.900 -0.009 0.000 1.244 95 G CA -0.283 44.809 45.100 -0.013 0.000 0.916 95 G HN 0.601 nan 8.290 nan 0.000 0.564 96 T N -0.334 114.218 114.554 -0.004 0.000 3.584 96 T HA 0.192 4.542 4.350 0.000 0.000 0.252 96 T C 0.730 175.432 174.700 0.003 0.000 1.103 96 T CA 0.415 62.518 62.100 0.004 0.000 0.977 96 T CB -0.663 68.209 68.868 0.006 0.000 1.044 96 T HN 0.472 nan 8.240 nan 0.000 0.589 97 R N 0.381 120.877 120.500 -0.006 0.000 2.610 97 R HA 0.125 4.465 4.340 0.000 0.000 0.174 97 R C -0.981 175.304 176.300 -0.024 0.000 1.305 97 R CA -0.163 55.929 56.100 -0.014 0.000 1.130 97 R CB -0.014 30.281 30.300 -0.008 0.000 1.433 97 R HN 0.060 nan 8.270 nan 0.000 0.735 98 D N -0.059 120.321 120.400 -0.034 0.000 2.740 98 D HA 0.228 4.868 4.640 0.000 0.000 0.305 98 D C 0.329 176.599 176.300 -0.051 0.000 1.583 98 D CA 0.035 54.014 54.000 -0.035 0.000 0.790 98 D CB 0.669 41.456 40.800 -0.022 0.000 1.187 98 D HN 0.134 nan 8.370 nan 0.000 0.447 99 I N 0.481 121.001 120.570 -0.083 0.000 4.009 99 I HA 0.362 4.532 4.170 0.000 0.000 0.331 99 I C 1.535 177.575 176.117 -0.127 0.000 1.462 99 I CA 0.255 61.490 61.300 -0.109 0.000 1.117 99 I CB 0.282 38.190 38.000 -0.154 0.000 1.091 99 I HN 0.119 nan 8.210 nan 0.000 0.410 100 A N 1.119 123.878 122.820 -0.102 0.000 1.993 100 A HA -0.026 4.294 4.320 0.000 0.000 0.207 100 A C 1.838 179.390 177.584 -0.053 0.000 1.224 100 A CA 0.786 52.771 52.037 -0.087 0.000 0.749 100 A CB -0.166 18.787 19.000 -0.079 0.000 0.884 100 A HN 0.382 nan 8.150 nan 0.000 0.467 101 D N 1.605 121.980 120.400 -0.042 0.000 2.218 101 D HA -0.218 4.422 4.640 0.000 0.000 0.194 101 D C 1.577 177.863 176.300 -0.024 0.000 1.007 101 D CA 2.058 56.042 54.000 -0.027 0.000 0.879 101 D CB -0.708 40.080 40.800 -0.020 0.000 0.918 101 D HN 0.404 nan 8.370 nan 0.000 0.449 102 A N 0.833 123.636 122.820 -0.028 0.000 1.832 102 A HA 0.102 4.422 4.320 0.000 0.000 0.214 102 A C 1.863 179.433 177.584 -0.024 0.000 1.242 102 A CA 1.362 53.385 52.037 -0.023 0.000 0.603 102 A CB -0.770 18.217 19.000 -0.022 0.000 0.902 102 A HN 0.437 nan 8.150 nan 0.000 0.455 103 V N -1.193 118.700 119.914 -0.034 0.000 2.085 103 V HA 0.216 4.336 4.120 0.000 0.000 0.282 103 V C 0.721 176.795 176.094 -0.034 0.000 1.787 103 V CA 1.220 63.501 62.300 -0.033 0.000 1.715 103 V CB -1.272 30.525 31.823 -0.044 0.000 1.501 103 V HN 0.361 nan 8.190 nan 0.000 0.506 104 T N 1.475 116.014 114.554 -0.025 0.000 3.214 104 T HA 0.648 4.998 4.350 0.000 0.000 0.264 104 T C 0.982 175.674 174.700 -0.014 0.000 1.012 104 T CA 0.768 62.855 62.100 -0.022 0.000 0.901 104 T CB 0.059 68.915 68.868 -0.020 0.000 1.070 104 T HN 0.936 nan 8.240 nan 0.000 0.561 105 A N -0.860 121.953 122.820 -0.012 0.000 2.504 105 A HA 0.760 5.080 4.320 0.000 0.000 0.233 105 A C 1.203 178.785 177.584 -0.004 0.000 1.079 105 A CA 0.440 52.474 52.037 -0.006 0.000 1.080 105 A CB -0.516 18.481 19.000 -0.005 0.000 1.144 105 A HN 0.425 nan 8.150 nan 0.000 0.491 106 A N 0.439 123.256 122.820 -0.004 0.000 2.478 106 A HA 0.568 4.888 4.320 0.000 0.000 0.210 106 A C 1.883 179.470 177.584 0.004 0.000 1.728 106 A CA 1.303 53.340 52.037 0.000 0.000 0.622 106 A CB -1.354 17.646 19.000 0.000 0.000 1.231 106 A HN 1.054 nan 8.150 nan 0.000 0.497 107 G N -1.052 107.752 108.800 0.007 0.000 2.713 107 G HA2 0.323 4.283 3.960 0.000 0.000 0.170 107 G HA3 0.323 4.283 3.960 0.000 0.000 0.170 107 G C 0.391 175.297 174.900 0.010 0.000 1.724 107 G CA 1.279 46.387 45.100 0.012 0.000 0.892 107 G HN 0.690 nan 8.290 nan 0.000 0.376 108 V N -0.645 119.276 119.914 0.012 0.000 3.177 108 V HA 0.501 4.621 4.120 0.000 0.000 0.319 108 V C -0.604 175.493 176.094 0.005 0.000 1.125 108 V CA -0.781 61.524 62.300 0.009 0.000 1.029 108 V CB 1.878 33.709 31.823 0.013 0.000 1.119 108 V HN 0.549 nan 8.190 nan 0.000 0.452 109 E N 0.436 120.639 120.200 0.004 0.000 2.166 109 E HA 0.642 4.992 4.350 0.000 0.000 0.275 109 E C -0.789 175.812 176.600 0.003 0.000 0.941 109 E CA -0.335 56.065 56.400 -0.000 0.000 0.784 109 E CB 2.136 31.835 29.700 -0.002 0.000 1.115 109 E HN 0.646 nan 8.360 nan 0.000 0.399 110 V N -0.902 119.013 119.914 0.002 0.000 3.069 110 V HA 0.980 5.100 4.120 0.000 0.000 0.312 110 V C -1.377 174.720 176.094 0.005 0.000 1.369 110 V CA -0.645 61.659 62.300 0.008 0.000 1.047 110 V CB 1.820 33.655 31.823 0.020 0.000 1.098 110 V HN 0.675 nan 8.190 nan 0.000 0.473 111 A N 1.142 123.970 122.820 0.013 0.000 2.503 111 A HA 0.664 4.984 4.320 0.000 0.000 0.275 111 A C -0.785 176.812 177.584 0.022 0.000 1.339 111 A CA -0.647 51.397 52.037 0.011 0.000 0.984 111 A CB -0.057 18.945 19.000 0.004 0.000 1.382 111 A HN 0.838 nan 8.150 nan 0.000 0.609 112 K N -0.188 120.237 120.400 0.041 0.000 2.533 112 K HA 0.687 5.007 4.320 0.000 0.000 0.272 112 K C -0.402 176.250 176.600 0.088 0.000 0.985 112 K CA -0.251 56.067 56.287 0.051 0.000 0.876 112 K CB 1.855 34.382 32.500 0.046 0.000 1.452 112 K HN 0.875 nan 8.250 nan 0.000 0.439 113 S N -0.442 115.304 115.700 0.077 0.000 2.252 113 S HA 0.235 4.705 4.470 0.000 0.000 0.180 113 S C -0.558 174.101 174.600 0.099 0.000 1.534 113 S CA -0.639 57.624 58.200 0.105 0.000 1.141 113 S CB -0.204 63.034 63.200 0.062 0.000 1.122 113 S HN 0.467 nan 8.310 nan 0.000 0.475 114 E N 2.557 122.832 120.200 0.124 0.000 2.467 114 E HA 0.109 4.459 4.350 0.000 0.000 0.321 114 E C 0.539 177.153 176.600 0.023 0.000 1.388 114 E CA -0.380 56.021 56.400 0.002 0.000 1.508 114 E CB -0.125 29.478 29.700 -0.161 0.000 1.250 114 E HN 0.744 nan 8.360 nan 0.000 0.500 115 V N -0.312 119.645 119.914 0.071 0.000 2.644 115 V HA -0.077 4.043 4.120 0.000 0.000 0.305 115 V C 1.158 177.273 176.094 0.036 0.000 1.053 115 V CA 0.247 62.597 62.300 0.083 0.000 1.186 115 V CB 1.183 33.037 31.823 0.052 0.000 0.895 115 V HN 0.516 nan 8.190 nan 0.000 0.490 116 R N 3.253 123.791 120.500 0.062 0.000 2.225 116 R HA 0.424 4.764 4.340 0.000 0.000 0.194 116 R C 0.507 176.828 176.300 0.034 0.000 0.949 116 R CA -0.124 55.995 56.100 0.032 0.000 1.088 116 R CB 0.239 30.565 30.300 0.043 0.000 1.106 116 R HN 0.742 nan 8.270 nan 0.000 0.566 117 L N 4.044 125.292 121.223 0.041 0.000 2.314 117 L HA 0.410 4.750 4.340 0.000 0.000 0.275 117 L C -1.832 175.043 176.870 0.008 0.000 1.068 117 L CA -1.841 53.011 54.840 0.020 0.000 0.894 117 L CB 1.871 43.937 42.059 0.012 0.000 1.275 117 L HN 0.102 nan 8.230 nan 0.000 0.432 118 P HA -0.001 nan 4.420 nan 0.000 0.277 118 P C -0.406 176.889 177.300 -0.008 0.000 1.617 118 P CA 0.261 63.361 63.100 -0.001 0.000 0.829 118 P CB -0.119 31.581 31.700 -0.001 0.000 1.774 119 N N -0.016 118.676 118.700 -0.013 0.000 2.592 119 N HA 0.378 5.118 4.740 0.000 0.000 0.292 119 N C 1.288 176.782 175.510 -0.026 0.000 1.260 119 N CA -0.499 52.540 53.050 -0.020 0.000 0.910 119 N CB 0.441 38.913 38.487 -0.025 0.000 1.257 119 N HN -0.116 nan 8.380 nan 0.000 0.569 120 G N -0.359 108.423 108.800 -0.030 0.000 3.094 120 G HA2 0.117 4.077 3.960 0.000 0.000 0.208 120 G HA3 0.117 4.077 3.960 0.000 0.000 0.208 120 G C -0.184 174.688 174.900 -0.046 0.000 1.189 120 G CA 0.465 45.543 45.100 -0.038 0.000 0.856 120 G HN 1.157 nan 8.290 nan 0.000 0.510 121 V N -2.336 117.549 119.914 -0.048 0.000 5.195 121 V HA -0.242 3.878 4.120 0.000 0.000 0.361 121 V C 0.294 176.340 176.094 -0.080 0.000 0.690 121 V CA -0.857 61.404 62.300 -0.065 0.000 1.388 121 V CB -2.181 29.610 31.823 -0.053 0.000 1.652 121 V HN 0.173 nan 8.190 nan 0.000 0.461 122 L N 4.696 125.855 121.223 -0.105 0.000 2.693 122 L HA 0.085 4.425 4.340 0.000 0.000 0.292 122 L C 1.437 178.265 176.870 -0.070 0.000 1.243 122 L CA 1.382 56.166 54.840 -0.095 0.000 0.903 122 L CB -0.153 41.826 42.059 -0.134 0.000 1.160 122 L HN 0.761 nan 8.230 nan 0.000 0.496 123 R N 2.944 123.431 120.500 -0.022 0.000 2.247 123 R HA 0.514 4.854 4.340 0.000 0.000 0.329 123 R C 0.095 176.417 176.300 0.037 0.000 1.014 123 R CA -0.093 56.013 56.100 0.010 0.000 0.907 123 R CB 0.752 31.062 30.300 0.017 0.000 1.146 123 R HN 0.871 nan 8.270 nan 0.000 0.499 124 T N -3.140 111.452 114.554 0.063 0.000 2.616 124 T HA 0.070 4.420 4.350 0.000 0.000 0.208 124 T C 1.369 176.120 174.700 0.085 0.000 0.849 124 T CA 0.160 62.307 62.100 0.078 0.000 1.360 124 T CB 0.199 69.126 68.868 0.098 0.000 1.829 124 T HN 0.218 nan 8.240 nan 0.000 0.431 125 T N 0.328 114.936 114.554 0.090 0.000 2.469 125 T HA 0.142 4.492 4.350 0.000 0.000 0.254 125 T C 1.615 176.352 174.700 0.062 0.000 1.214 125 T CA 3.972 66.104 62.100 0.053 0.000 1.202 125 T CB -1.323 67.551 68.868 0.009 0.000 0.864 125 T HN 1.569 nan 8.240 nan 0.000 0.408 126 G N 0.480 109.337 108.800 0.096 0.000 3.967 126 G HA2 -0.020 3.940 3.960 0.000 0.000 0.210 126 G HA3 -0.020 3.940 3.960 0.000 0.000 0.210 126 G C -0.197 174.772 174.900 0.116 0.000 1.127 126 G CA 0.256 45.417 45.100 0.102 0.000 0.887 126 G HN 0.796 nan 8.290 nan 0.000 0.367 127 E N 1.423 121.630 120.200 0.011 0.000 2.052 127 E HA 0.590 4.940 4.350 0.000 0.000 0.283 127 E C -0.782 175.726 176.600 -0.153 0.000 1.071 127 E CA -0.296 56.086 56.400 -0.031 0.000 0.851 127 E CB 0.785 30.453 29.700 -0.054 0.000 1.066 127 E HN 0.570 nan 8.360 nan 0.000 0.396 128 H N 1.463 120.533 119.070 -0.000 0.000 2.894 128 H HA 0.368 4.924 4.556 0.000 0.000 0.368 128 H C -0.907 174.423 175.328 0.002 0.000 1.181 128 H CA -0.846 55.202 56.048 0.001 0.000 1.146 128 H CB 1.989 31.753 29.762 0.003 0.000 1.839 128 H HN 0.504 nan 8.280 nan 0.000 0.557 129 E N 1.964 122.245 120.200 0.135 0.000 2.621 129 E HA 0.189 4.539 4.350 0.000 0.000 0.263 129 E C -0.117 176.520 176.600 0.062 0.000 1.033 129 E CA -0.161 56.284 56.400 0.076 0.000 0.778 129 E CB 1.531 31.251 29.700 0.033 0.000 1.426 129 E HN 0.396 nan 8.360 nan 0.000 0.394 130 V N -0.093 119.864 119.914 0.071 0.000 2.597 130 V HA 0.235 4.355 4.120 0.000 0.000 0.220 130 V C 1.216 177.331 176.094 0.034 0.000 1.134 130 V CA 1.411 63.735 62.300 0.041 0.000 1.159 130 V CB -0.235 31.622 31.823 0.056 0.000 0.788 130 V HN 0.611 nan 8.190 nan 0.000 0.502 131 S N -1.748 114.032 115.700 0.134 0.000 4.199 131 S HA 0.190 4.660 4.470 0.000 0.000 0.180 131 S C 0.232 175.061 174.600 0.382 0.000 1.034 131 S CA 0.431 58.781 58.200 0.250 0.000 1.276 131 S CB -0.071 63.306 63.200 0.294 0.000 1.471 131 S HN 1.569 nan 8.310 nan 0.000 0.439 132 F N 1.755 121.787 119.950 0.136 0.000 2.183 132 F HA -0.062 4.465 4.527 0.000 0.000 0.318 132 F C -0.655 175.201 175.800 0.094 0.000 0.210 132 F CA 0.591 58.646 58.000 0.092 0.000 0.912 132 F CB -0.264 38.772 39.000 0.060 0.000 4.135 132 F HN 0.641 nan 8.300 nan 0.000 0.137 133 Q N 2.242 121.109 119.800 -1.555 0.000 2.361 133 Q HA 0.521 4.861 4.340 0.000 0.000 0.250 133 Q C 0.147 175.806 176.000 -0.568 0.000 1.023 133 Q CA 0.256 55.472 55.803 -0.978 0.000 0.915 133 Q CB 0.831 29.009 28.738 -0.934 0.000 1.238 133 Q HN 1.062 nan 8.270 nan 0.000 0.451 134 V N 0.713 120.509 119.914 -0.198 0.000 3.635 134 V HA 0.476 4.596 4.120 0.000 0.000 0.266 134 V C 0.456 176.507 176.094 -0.073 0.000 1.316 134 V CA 0.547 62.824 62.300 -0.038 0.000 1.060 134 V CB -0.544 31.321 31.823 0.070 0.000 0.820 134 V HN 0.856 nan 8.190 nan 0.000 0.447 135 H N -0.368 118.601 119.070 -0.170 0.000 2.939 135 H HA 0.245 4.801 4.556 0.000 0.000 0.247 135 H C 0.436 175.657 175.328 -0.179 0.000 1.515 135 H CA 0.131 56.090 56.048 -0.148 0.000 1.181 135 H CB 0.405 30.097 29.762 -0.118 0.000 1.833 135 H HN -0.008 nan 8.280 nan 0.000 0.677 136 S N -0.197 115.566 115.700 0.106 0.000 2.710 136 S HA 0.124 4.594 4.470 0.000 0.000 0.224 136 S C 0.760 175.301 174.600 -0.099 0.000 0.948 136 S CA 1.130 59.319 58.200 -0.019 0.000 0.949 136 S CB 0.376 63.582 63.200 0.009 0.000 0.778 136 S HN 0.546 nan 8.310 nan 0.000 0.498 137 E N 0.808 120.897 120.200 -0.185 0.000 3.182 137 E HA 0.076 4.426 4.350 0.000 0.000 0.283 137 E C 0.515 176.746 176.600 -0.615 0.000 1.167 137 E CA 0.556 56.791 56.400 -0.275 0.000 2.016 137 E CB -0.431 29.170 29.700 -0.166 0.000 2.094 137 E HN 0.247 nan 8.360 nan 0.000 1.000 138 V N -0.304 119.324 119.914 -0.477 0.000 3.960 138 V HA 0.433 4.553 4.120 0.000 0.000 0.274 138 V C 0.546 176.046 176.094 -0.990 0.000 0.973 138 V CA 0.410 62.384 62.300 -0.543 0.000 0.981 138 V CB -0.261 31.479 31.823 -0.139 0.000 1.222 138 V HN 0.319 nan 8.190 nan 0.000 0.437 139 F N -1.559 118.421 119.950 0.050 0.000 3.610 139 F HA 0.932 5.459 4.527 0.000 0.000 0.325 139 F C 0.174 176.022 175.800 0.080 0.000 1.280 139 F CA -0.272 57.765 58.000 0.063 0.000 0.963 139 F CB 0.596 39.628 39.000 0.053 0.000 1.642 139 F HN 0.914 nan 8.300 nan 0.000 0.513 140 A N 0.126 123.143 122.820 0.327 0.000 2.586 140 A HA 0.737 5.057 4.320 0.000 0.000 0.290 140 A C -2.046 175.628 177.584 0.149 0.000 1.086 140 A CA -0.913 51.243 52.037 0.198 0.000 0.665 140 A CB 1.997 21.106 19.000 0.182 0.000 1.279 140 A HN 0.700 nan 8.150 nan 0.000 0.423 141 K N -0.182 120.277 120.400 0.099 0.000 2.601 141 K HA 0.734 5.054 4.320 0.000 0.000 0.249 141 K C -0.813 175.814 176.600 0.046 0.000 0.966 141 K CA -0.527 55.800 56.287 0.067 0.000 0.827 141 K CB 1.797 34.327 32.500 0.050 0.000 1.178 141 K HN 1.746 nan 8.250 nan 0.000 0.437 142 V N -0.595 119.341 119.914 0.037 0.000 3.203 142 V HA 0.721 4.841 4.120 0.000 0.000 0.305 142 V C -0.910 175.194 176.094 0.018 0.000 1.361 142 V CA -0.966 61.347 62.300 0.021 0.000 1.066 142 V CB 1.221 33.051 31.823 0.013 0.000 1.085 142 V HN 0.883 nan 8.190 nan 0.000 0.456 143 I N -0.833 119.743 120.570 0.009 0.000 3.522 143 I HA 0.992 5.162 4.170 0.000 0.000 0.292 143 I C -0.668 175.453 176.117 0.007 0.000 1.147 143 I CA -1.379 59.926 61.300 0.009 0.000 1.032 143 I CB 1.877 39.877 38.000 0.000 0.000 1.337 143 I HN 0.520 nan 8.210 nan 0.000 0.496 144 V N 2.017 121.938 119.914 0.010 0.000 2.623 144 V HA 0.497 4.617 4.120 0.000 0.000 0.304 144 V C -1.256 174.843 176.094 0.009 0.000 1.054 144 V CA -0.387 61.919 62.300 0.010 0.000 0.882 144 V CB 1.424 33.260 31.823 0.021 0.000 1.002 144 V HN 0.893 nan 8.190 nan 0.000 0.424 145 N N 3.845 122.548 118.700 0.005 0.000 2.443 145 N HA 0.520 5.260 4.740 0.000 0.000 0.269 145 N C -0.371 175.143 175.510 0.006 0.000 0.985 145 N CA -0.462 52.591 53.050 0.004 0.000 0.921 145 N CB 1.851 40.338 38.487 0.001 0.000 1.195 145 N HN 0.620 nan 8.380 nan 0.000 0.492 146 V N 1.353 121.273 119.914 0.010 0.000 3.376 146 V HA 0.445 4.565 4.120 0.000 0.000 0.303 146 V C 0.030 176.129 176.094 0.008 0.000 1.100 146 V CA -0.444 61.863 62.300 0.012 0.000 1.126 146 V CB 0.515 32.348 31.823 0.016 0.000 1.085 146 V HN 0.309 nan 8.190 nan 0.000 0.480 147 V N 1.730 121.650 119.914 0.009 0.000 2.448 147 V HA 0.710 4.830 4.120 0.000 0.000 0.295 147 V C 0.510 176.608 176.094 0.008 0.000 1.025 147 V CA 0.040 62.344 62.300 0.007 0.000 0.859 147 V CB 1.271 33.098 31.823 0.006 0.000 0.988 147 V HN 1.291 nan 8.190 nan 0.000 0.431 148 A N 4.505 127.328 122.820 0.005 0.000 3.095 148 A HA 0.733 5.053 4.320 0.000 0.000 0.301 148 A C 0.083 177.669 177.584 0.003 0.000 1.432 148 A CA -0.290 51.750 52.037 0.005 0.000 1.140 148 A CB -0.368 18.634 19.000 0.003 0.000 1.174 148 A HN 0.982 nan 8.150 nan 0.000 0.546 149 E N 0.000 120.202 120.200 0.004 0.000 2.725 149 E HA 0.000 4.350 4.350 0.000 0.000 0.291 149 E CA 0.000 56.401 56.400 0.002 0.000 0.976 149 E CB 0.000 29.701 29.700 0.002 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440