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 1vqp_1_D DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.885 175.800 0.141 0.000 0.967 10 F CA 0.000 58.077 58.000 0.128 0.000 1.383 10 F CB 0.000 39.077 39.000 0.128 0.000 1.145 11 H N 1.271 119.874 119.070 -0.779 0.000 2.451 11 H HA 0.263 4.819 4.556 -0.000 0.000 0.294 11 H C 1.651 176.857 175.328 -0.204 0.000 1.028 11 H CA 1.359 57.169 56.048 -0.396 0.000 1.349 11 H CB -0.548 28.850 29.762 -0.607 0.000 1.444 11 H HN 0.611 nan 8.280 nan 0.000 0.538 12 E N 0.487 120.127 120.200 -0.933 0.000 2.160 12 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 12 E C 1.117 177.577 176.600 -0.232 0.000 0.991 12 E CA 1.006 57.068 56.400 -0.562 0.000 0.810 12 E CB 0.165 29.547 29.700 -0.529 0.000 0.742 12 E HN 0.239 nan 8.360 nan 0.000 0.466 13 M N -0.238 119.274 119.600 -0.148 0.000 2.431 13 M HA 0.147 4.627 4.480 -0.000 0.000 0.237 13 M C 1.111 177.430 176.300 0.032 0.000 1.130 13 M CA 0.392 55.679 55.300 -0.022 0.000 1.002 13 M CB 0.491 33.108 32.600 0.028 0.000 1.524 13 M HN 0.025 nan 8.290 nan 0.000 0.482 14 R N 0.666 121.157 120.500 -0.014 0.000 2.435 14 R HA 0.147 4.487 4.340 -0.000 0.000 0.221 14 R C 0.074 176.332 176.300 -0.070 0.000 0.885 14 R CA 0.152 56.236 56.100 -0.026 0.000 1.018 14 R CB 0.636 30.982 30.300 0.076 0.000 1.259 14 R HN 0.544 nan 8.270 nan 0.000 0.597 15 E N 2.989 123.154 120.200 -0.058 0.000 2.324 15 E HA 0.202 4.552 4.350 -0.000 0.000 0.271 15 E C -2.337 174.160 176.600 -0.170 0.000 1.028 15 E CA -1.971 54.394 56.400 -0.059 0.000 0.890 15 E CB 0.273 29.974 29.700 0.003 0.000 1.004 15 E HN -0.133 nan 8.360 nan 0.000 0.431 16 P HA -0.093 nan 4.420 nan 0.000 0.273 16 P C -0.595 176.266 177.300 -0.732 0.000 1.248 16 P CA 0.251 62.999 63.100 -0.587 0.000 0.817 16 P CB 0.375 31.575 31.700 -0.834 0.000 0.995 17 R N -1.345 118.745 120.500 -0.684 0.000 2.764 17 R HA 0.551 4.891 4.340 -0.000 0.000 0.276 17 R C -1.599 174.588 176.300 -0.188 0.000 1.021 17 R CA -0.886 55.001 56.100 -0.355 0.000 0.870 17 R CB 0.374 30.588 30.300 -0.143 0.000 1.293 17 R HN 0.164 nan 8.270 nan 0.000 0.469 18 I N 1.648 122.219 120.570 0.002 0.000 2.312 18 I HA 0.152 4.322 4.170 -0.000 0.000 0.290 18 I C 1.103 177.215 176.117 -0.009 0.000 1.008 18 I CA -0.285 61.037 61.300 0.037 0.000 1.226 18 I CB 1.754 39.831 38.000 0.128 0.000 1.371 18 I HN 0.869 nan 8.210 nan 0.000 0.468 19 E N 7.409 127.575 120.200 -0.057 0.000 2.051 19 E HA -0.049 4.301 4.350 -0.000 0.000 0.189 19 E C 0.015 176.599 176.600 -0.026 0.000 0.979 19 E CA 0.887 57.255 56.400 -0.054 0.000 0.803 19 E CB 0.505 30.130 29.700 -0.125 0.000 0.761 19 E HN 0.665 nan 8.360 nan 0.000 0.451 20 K N -1.171 119.205 120.400 -0.040 0.000 2.578 20 K HA 0.404 4.724 4.320 -0.000 0.000 0.269 20 K C -1.591 174.972 176.600 -0.063 0.000 0.941 20 K CA -0.859 55.402 56.287 -0.043 0.000 0.847 20 K CB 2.091 34.563 32.500 -0.046 0.000 1.397 20 K HN -0.125 nan 8.250 nan 0.000 0.422 21 V N 2.325 122.195 119.914 -0.074 0.000 2.326 21 V HA 0.281 4.401 4.120 -0.000 0.000 0.281 21 V C -0.790 175.198 176.094 -0.177 0.000 1.015 21 V CA -0.765 61.471 62.300 -0.105 0.000 0.823 21 V CB 1.524 33.319 31.823 -0.046 0.000 1.009 21 V HN 0.589 nan 8.190 nan 0.000 0.436 22 V N 6.328 126.132 119.914 -0.183 0.000 2.350 22 V HA 0.407 4.527 4.120 -0.000 0.000 0.276 22 V C 0.067 176.036 176.094 -0.208 0.000 1.028 22 V CA -0.601 61.588 62.300 -0.184 0.000 0.860 22 V CB 1.688 33.420 31.823 -0.150 0.000 0.990 22 V HN 0.699 nan 8.190 nan 0.000 0.453 23 V N 3.207 122.976 119.914 -0.242 0.000 2.394 23 V HA 0.756 4.876 4.120 -0.000 0.000 0.282 23 V C -0.429 175.625 176.094 -0.067 0.000 1.031 23 V CA -0.165 62.006 62.300 -0.216 0.000 0.881 23 V CB 1.376 32.968 31.823 -0.385 0.000 0.982 23 V HN 1.031 nan 8.190 nan 0.000 0.451 24 H N 5.511 124.488 119.070 -0.155 0.000 3.038 24 H HA 0.535 5.091 4.556 -0.000 0.000 0.362 24 H C -2.057 173.213 175.328 -0.097 0.000 1.167 24 H CA -1.276 54.701 56.048 -0.119 0.000 1.197 24 H CB 2.225 31.919 29.762 -0.112 0.000 1.840 24 H HN 0.752 nan 8.280 nan 0.000 0.540 25 M N 3.287 122.445 119.600 -0.738 0.000 2.044 25 M HA 0.278 4.758 4.480 -0.000 0.000 0.333 25 M C 0.485 176.291 176.300 -0.823 0.000 1.004 25 M CA -0.733 54.185 55.300 -0.637 0.000 0.954 25 M CB 1.690 34.112 32.600 -0.297 0.000 1.468 25 M HN 0.796 nan 8.290 nan 0.000 0.414 26 G N 4.517 112.848 108.800 -0.782 0.000 2.519 26 G HA2 0.441 4.401 3.960 -0.000 0.000 0.306 26 G HA3 0.441 4.401 3.960 -0.000 0.000 0.306 26 G C 0.311 175.099 174.900 -0.187 0.000 0.965 26 G CA -0.295 44.628 45.100 -0.296 0.000 1.291 26 G HN 0.723 nan 8.290 nan 0.000 0.450 27 I N 1.653 122.094 120.570 -0.215 0.000 6.277 27 I HA 0.535 4.705 4.170 -0.000 0.000 0.224 27 I C 1.690 177.640 176.117 -0.277 0.000 0.866 27 I CA 0.050 61.191 61.300 -0.266 0.000 1.693 27 I CB 0.423 38.208 38.000 -0.360 0.000 1.372 27 I HN 0.467 nan 8.210 nan 0.000 0.455 28 G N -0.260 108.270 108.800 -0.449 0.000 4.706 28 G HA2 0.281 4.241 3.960 -0.000 0.000 0.223 28 G HA3 0.281 4.241 3.960 -0.000 0.000 0.223 28 G C -0.536 174.217 174.900 -0.245 0.000 0.812 28 G CA -0.050 44.883 45.100 -0.278 0.000 1.222 28 G HN 0.865 nan 8.290 nan 0.000 0.732 36 N N 1.453 120.154 118.700 0.001 0.000 2.430 36 N HA -0.083 4.657 4.740 -0.000 0.000 0.186 36 N C 1.348 176.852 175.510 -0.010 0.000 1.032 36 N CA 1.796 54.846 53.050 0.001 0.000 0.893 36 N CB -0.417 38.078 38.487 0.014 0.000 0.957 36 N HN 0.915 nan 8.380 nan 0.000 0.442 37 A N 0.824 123.630 122.820 -0.023 0.000 2.206 37 A HA -0.025 4.295 4.320 -0.000 0.000 0.211 37 A C 1.988 179.548 177.584 -0.039 0.000 1.158 37 A CA 0.298 52.314 52.037 -0.034 0.000 0.761 37 A CB -0.397 18.569 19.000 -0.057 0.000 0.801 37 A HN 0.345 nan 8.150 nan 0.000 0.473 38 E N 0.552 120.730 120.200 -0.036 0.000 2.130 38 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 38 E C 1.031 177.615 176.600 -0.026 0.000 0.998 38 E CA 1.293 57.672 56.400 -0.035 0.000 0.806 38 E CB -0.204 29.478 29.700 -0.029 0.000 0.738 38 E HN 0.606 nan 8.360 nan 0.000 0.459 39 D N 0.913 121.302 120.400 -0.018 0.000 2.133 39 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 39 D C 2.218 178.514 176.300 -0.007 0.000 0.997 39 D CA 1.445 55.438 54.000 -0.011 0.000 0.840 39 D CB -0.256 40.541 40.800 -0.007 0.000 0.947 39 D HN 0.399 nan 8.370 nan 0.000 0.452 40 I N -1.497 119.069 120.570 -0.008 0.000 2.353 40 I HA -0.137 4.032 4.170 -0.000 0.000 0.248 40 I C 2.410 178.530 176.117 0.006 0.000 1.119 40 I CA 0.788 62.089 61.300 0.002 0.000 1.417 40 I CB -0.534 37.467 38.000 0.002 0.000 1.078 40 I HN -0.111 nan 8.210 nan 0.000 0.421 41 L N 1.791 123.006 121.223 -0.013 0.000 2.131 41 L HA -0.044 4.296 4.340 -0.000 0.000 0.210 41 L C 2.788 179.645 176.870 -0.022 0.000 1.092 41 L CA 1.450 56.276 54.840 -0.024 0.000 0.759 41 L CB -0.980 41.046 42.059 -0.056 0.000 0.903 41 L HN 0.433 nan 8.230 nan 0.000 0.435 42 G N -0.577 108.212 108.800 -0.018 0.000 2.471 42 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.219 42 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.219 42 G C 1.425 176.327 174.900 0.003 0.000 1.125 42 G CA 0.432 45.524 45.100 -0.014 0.000 0.775 42 G HN 0.440 nan 8.290 nan 0.000 0.548 43 E N -0.492 119.717 120.200 0.016 0.000 2.127 43 E HA 0.176 4.526 4.350 -0.000 0.000 0.191 43 E C 2.195 178.831 176.600 0.059 0.000 0.964 43 E CA -0.121 56.297 56.400 0.030 0.000 0.832 43 E CB 0.037 29.753 29.700 0.025 0.000 0.790 43 E HN 0.397 nan 8.360 nan 0.000 0.465 44 I N 1.741 122.361 120.570 0.083 0.000 2.830 44 I HA -0.173 3.997 4.170 -0.000 0.000 0.263 44 I C 2.073 178.350 176.117 0.267 0.000 1.230 44 I CA 1.411 62.811 61.300 0.168 0.000 1.480 44 I CB 0.112 38.236 38.000 0.206 0.000 1.095 44 I HN 0.193 nan 8.210 nan 0.000 0.455 45 T N -3.843 110.779 114.554 0.113 0.000 3.056 45 T HA 0.355 4.705 4.350 -0.000 0.000 0.243 45 T C 1.494 176.214 174.700 0.033 0.000 0.995 45 T CA 0.636 62.753 62.100 0.028 0.000 1.091 45 T CB 0.732 69.491 68.868 -0.181 0.000 0.990 45 T HN 0.355 nan 8.240 nan 0.000 0.464 46 G N 1.480 110.289 108.800 0.016 0.000 2.211 46 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.201 46 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.201 46 G C -0.102 174.794 174.900 -0.006 0.000 0.997 46 G CA 0.148 45.256 45.100 0.014 0.000 0.652 46 G HN 1.038 nan 8.290 nan 0.000 0.500 47 Q N -0.198 119.587 119.800 -0.026 0.000 2.456 47 Q HA 0.790 5.130 4.340 -0.000 0.000 0.283 47 Q C 0.107 176.086 176.000 -0.037 0.000 1.084 47 Q CA -1.252 54.533 55.803 -0.029 0.000 0.801 47 Q CB 1.158 29.875 28.738 -0.035 0.000 1.434 47 Q HN 0.191 nan 8.270 nan 0.000 0.419 48 M N 2.676 122.258 119.600 -0.030 0.000 2.245 48 M HA 0.108 4.588 4.480 -0.000 0.000 0.335 48 M C -1.916 174.360 176.300 -0.039 0.000 1.155 48 M CA -0.578 54.703 55.300 -0.030 0.000 1.055 48 M CB 0.133 32.718 32.600 -0.024 0.000 1.670 48 M HN 0.578 nan 8.290 nan 0.000 0.447 49 P HA 0.508 nan 4.420 nan 0.000 0.284 49 P C -1.415 175.865 177.300 -0.033 0.000 1.287 49 P CA -0.539 62.535 63.100 -0.043 0.000 0.824 49 P CB 1.245 32.918 31.700 -0.044 0.000 1.180 50 V N 0.282 120.178 119.914 -0.029 0.000 2.789 50 V HA 0.404 4.524 4.120 -0.000 0.000 0.311 50 V C 0.604 176.688 176.094 -0.016 0.000 1.073 50 V CA -1.065 61.221 62.300 -0.023 0.000 0.921 50 V CB 1.783 33.592 31.823 -0.023 0.000 1.009 50 V HN 0.470 nan 8.190 nan 0.000 0.426 51 R N 1.283 121.773 120.500 -0.017 0.000 2.784 51 R HA 0.387 4.727 4.340 -0.000 0.000 0.266 51 R C -0.188 176.108 176.300 -0.008 0.000 1.044 51 R CA 0.086 56.177 56.100 -0.015 0.000 1.151 51 R CB 0.427 30.717 30.300 -0.016 0.000 1.037 51 R HN 0.769 nan 8.270 nan 0.000 0.478 52 T N 3.379 117.930 114.554 -0.004 0.000 2.864 52 T HA 0.299 4.649 4.350 -0.000 0.000 0.299 52 T C -0.164 174.532 174.700 -0.006 0.000 1.011 52 T CA -0.712 61.392 62.100 0.005 0.000 0.975 52 T CB 1.327 70.221 68.868 0.043 0.000 0.962 52 T HN 0.235 nan 8.240 nan 0.000 0.448 53 K N 1.633 122.027 120.400 -0.010 0.000 2.090 53 K HA 0.830 5.150 4.320 -0.000 0.000 0.249 53 K C -0.034 176.559 176.600 -0.012 0.000 0.995 53 K CA -0.784 55.496 56.287 -0.013 0.000 0.914 53 K CB 1.200 33.691 32.500 -0.014 0.000 1.057 53 K HN 0.600 nan 8.250 nan 0.000 0.462 54 A N 1.517 124.330 122.820 -0.011 0.000 2.346 54 A HA 0.585 4.905 4.320 -0.000 0.000 0.313 54 A C -0.991 176.589 177.584 -0.007 0.000 1.140 54 A CA -0.759 51.273 52.037 -0.009 0.000 0.826 54 A CB 1.002 19.997 19.000 -0.007 0.000 1.332 54 A HN 0.636 nan 8.150 nan 0.000 0.457 55 K N 0.412 120.809 120.400 -0.005 0.000 2.340 55 K HA 0.695 5.015 4.320 -0.000 0.000 0.244 55 K C -1.055 175.547 176.600 0.002 0.000 0.973 55 K CA -0.786 55.499 56.287 -0.003 0.000 0.828 55 K CB 1.880 34.377 32.500 -0.005 0.000 1.226 55 K HN 0.789 nan 8.250 nan 0.000 0.437 56 R N -0.172 120.330 120.500 0.004 0.000 1.052 56 R HA -0.128 4.212 4.340 -0.000 0.000 0.427 56 R C -0.813 175.495 176.300 0.014 0.000 1.365 56 R CA 0.467 56.572 56.100 0.009 0.000 1.346 56 R CB -1.045 29.260 30.300 0.008 0.000 3.713 56 R HN 0.704 nan 8.270 nan 0.000 0.503 57 T N 2.019 116.584 114.554 0.019 0.000 2.910 57 T HA 0.492 4.842 4.350 -0.000 0.000 0.293 57 T C -0.063 174.658 174.700 0.034 0.000 1.015 57 T CA -0.505 61.612 62.100 0.029 0.000 1.094 57 T CB 1.165 70.053 68.868 0.033 0.000 0.968 57 T HN 0.290 nan 8.240 nan 0.000 0.521 58 V N 1.748 121.691 119.914 0.048 0.000 2.760 58 V HA 0.478 4.598 4.120 -0.000 0.000 0.309 58 V C 1.412 177.550 176.094 0.072 0.000 1.077 58 V CA -0.839 61.492 62.300 0.051 0.000 0.910 58 V CB 1.718 33.569 31.823 0.047 0.000 1.008 58 V HN 0.996 nan 8.190 nan 0.000 0.424 59 G N 2.450 111.284 108.800 0.057 0.000 2.505 59 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.220 59 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.220 59 G C 0.672 175.622 174.900 0.083 0.000 1.145 59 G CA 0.940 46.073 45.100 0.056 0.000 0.761 59 G HN 0.967 nan 8.290 nan 0.000 0.571 60 E N 0.302 120.555 120.200 0.088 0.000 2.574 60 E HA 0.063 4.413 4.350 -0.000 0.000 0.306 60 E C -0.053 176.672 176.600 0.208 0.000 1.166 60 E CA -0.774 55.696 56.400 0.116 0.000 1.263 60 E CB -1.354 28.399 29.700 0.088 0.000 1.078 60 E HN 0.429 nan 8.360 nan 0.000 0.481 61 F N 1.627 121.587 119.950 0.017 0.000 2.741 61 F HA -0.281 4.246 4.527 -0.000 0.000 0.204 61 F C -0.280 175.534 175.800 0.023 0.000 1.051 61 F CA 0.512 58.522 58.000 0.017 0.000 0.819 61 F CB -0.264 38.745 39.000 0.014 0.000 0.657 61 F HN 0.455 nan 8.300 nan 0.000 0.842 62 D N 1.767 122.278 120.400 0.186 0.000 2.739 62 D HA 0.201 4.841 4.640 -0.000 0.000 0.335 62 D C 0.855 177.192 176.300 0.062 0.000 1.216 62 D CA -0.240 53.797 54.000 0.062 0.000 0.808 62 D CB -0.090 40.742 40.800 0.054 0.000 1.121 62 D HN 0.420 nan 8.370 nan 0.000 0.499 63 I N -2.287 118.330 120.570 0.079 0.000 3.427 63 I HA 0.344 4.514 4.170 -0.000 0.000 0.288 63 I C 0.995 177.130 176.117 0.029 0.000 1.249 63 I CA -0.390 60.951 61.300 0.069 0.000 1.421 63 I CB 0.104 38.170 38.000 0.110 0.000 1.086 63 I HN -0.100 nan 8.210 nan 0.000 0.448 64 R N 2.923 123.421 120.500 -0.002 0.000 2.288 64 R HA 0.023 4.363 4.340 -0.000 0.000 0.330 64 R C 1.197 177.491 176.300 -0.011 0.000 1.069 64 R CA 0.121 56.211 56.100 -0.016 0.000 0.941 64 R CB 0.616 30.887 30.300 -0.048 0.000 0.998 64 R HN 0.434 nan 8.270 nan 0.000 0.452 65 E N 3.206 123.404 120.200 -0.004 0.000 1.997 65 E HA -0.102 4.248 4.350 -0.000 0.000 0.201 65 E C 0.218 176.813 176.600 -0.009 0.000 1.011 65 E CA 1.384 57.782 56.400 -0.004 0.000 0.847 65 E CB -0.194 29.505 29.700 -0.001 0.000 0.787 65 E HN 0.738 nan 8.360 nan 0.000 0.472 66 G N 1.260 110.054 108.800 -0.011 0.000 2.338 66 G HA2 0.354 4.314 3.960 -0.000 0.000 0.295 66 G HA3 0.354 4.314 3.960 -0.000 0.000 0.295 66 G C -1.223 173.666 174.900 -0.018 0.000 1.132 66 G CA 0.074 45.167 45.100 -0.013 0.000 0.922 66 G HN 0.461 nan 8.290 nan 0.000 0.427 67 D N 1.741 122.129 120.400 -0.020 0.000 2.738 67 D HA 0.111 4.751 4.640 -0.000 0.000 0.229 67 D C -3.327 172.959 176.300 -0.024 0.000 1.200 67 D CA -1.340 52.646 54.000 -0.024 0.000 0.746 67 D CB 0.681 41.461 40.800 -0.034 0.000 1.597 67 D HN 0.130 nan 8.370 nan 0.000 0.471 68 P HA 0.175 nan 4.420 nan 0.000 0.261 68 P C 0.262 177.543 177.300 -0.032 0.000 1.173 68 P CA 0.318 63.403 63.100 -0.024 0.000 0.760 68 P CB 0.496 32.184 31.700 -0.019 0.000 0.783 69 I N 1.151 121.695 120.570 -0.043 0.000 4.967 69 I HA 0.278 4.448 4.170 -0.000 0.000 0.361 69 I C 0.860 176.922 176.117 -0.091 0.000 1.230 69 I CA 0.048 61.306 61.300 -0.070 0.000 1.420 69 I CB 0.945 38.918 38.000 -0.045 0.000 1.716 69 I HN 0.500 nan 8.210 nan 0.000 0.578 70 G N 1.181 109.946 108.800 -0.059 0.000 2.548 70 G HA2 0.800 4.760 3.960 -0.000 0.000 0.301 70 G HA3 0.800 4.760 3.960 -0.000 0.000 0.301 70 G C -2.098 172.778 174.900 -0.039 0.000 1.349 70 G CA 0.047 45.105 45.100 -0.070 0.000 0.792 70 G HN 0.134 nan 8.290 nan 0.000 0.481 71 A N -0.298 122.493 122.820 -0.048 0.000 2.589 71 A HA 0.873 5.193 4.320 -0.000 0.000 0.296 71 A C -0.743 176.851 177.584 0.017 0.000 1.062 71 A CA -0.198 51.827 52.037 -0.020 0.000 0.686 71 A CB 1.866 20.832 19.000 -0.056 0.000 1.282 71 A HN 1.434 nan 8.150 nan 0.000 0.404 72 K N -0.109 120.309 120.400 0.030 0.000 2.509 72 K HA 0.870 5.190 4.320 -0.000 0.000 0.266 72 K C -1.716 174.861 176.600 -0.039 0.000 0.987 72 K CA -0.884 55.423 56.287 0.033 0.000 0.868 72 K CB 2.329 34.861 32.500 0.054 0.000 1.421 72 K HN 0.571 nan 8.250 nan 0.000 0.444 73 V N 1.191 121.058 119.914 -0.080 0.000 2.612 73 V HA 0.332 4.452 4.120 -0.000 0.000 0.301 73 V C -0.849 175.160 176.094 -0.143 0.000 1.059 73 V CA -0.736 61.497 62.300 -0.113 0.000 0.886 73 V CB 1.744 33.479 31.823 -0.148 0.000 1.007 73 V HN 0.975 nan 8.190 nan 0.000 0.426 74 T N 3.788 118.275 114.554 -0.111 0.000 2.749 74 T HA 0.789 5.139 4.350 -0.000 0.000 0.287 74 T C -0.576 174.061 174.700 -0.105 0.000 0.970 74 T CA -0.487 61.547 62.100 -0.110 0.000 0.980 74 T CB 0.765 69.587 68.868 -0.076 0.000 0.924 74 T HN 0.373 nan 8.240 nan 0.000 0.456 75 L N 3.456 124.605 121.223 -0.124 0.000 2.325 75 L HA 0.698 5.038 4.340 -0.000 0.000 0.278 75 L C 0.583 177.424 176.870 -0.049 0.000 1.023 75 L CA -1.066 53.718 54.840 -0.093 0.000 0.811 75 L CB 1.652 43.633 42.059 -0.129 0.000 1.249 75 L HN 0.574 nan 8.230 nan 0.000 0.431 76 R N 1.568 122.054 120.500 -0.024 0.000 2.725 76 R HA 0.437 4.777 4.340 -0.000 0.000 0.277 76 R C -1.059 175.247 176.300 0.009 0.000 0.987 76 R CA -0.831 55.267 56.100 -0.004 0.000 0.901 76 R CB 2.084 32.382 30.300 -0.004 0.000 1.207 76 R HN 0.716 nan 8.270 nan 0.000 0.463 77 D N 0.818 121.230 120.400 0.021 0.000 3.507 77 D HA -0.241 4.399 4.640 -0.000 0.000 0.195 77 D C 0.871 177.191 176.300 0.033 0.000 1.323 77 D CA 1.375 55.391 54.000 0.027 0.000 1.106 77 D CB -0.165 40.647 40.800 0.019 0.000 0.619 77 D HN 0.730 nan 8.370 nan 0.000 0.732 78 E N -0.026 120.191 120.200 0.028 0.000 2.065 78 E HA -0.224 4.126 4.350 -0.000 0.000 0.201 78 E C 2.188 178.812 176.600 0.041 0.000 1.016 78 E CA 1.734 58.152 56.400 0.031 0.000 0.818 78 E CB -0.189 29.525 29.700 0.023 0.000 0.749 78 E HN 0.343 nan 8.360 nan 0.000 0.453 79 M N 0.104 119.723 119.600 0.033 0.000 2.146 79 M HA -0.234 4.245 4.480 -0.000 0.000 0.256 79 M C 2.372 178.711 176.300 0.065 0.000 1.075 79 M CA 1.534 56.857 55.300 0.038 0.000 1.082 79 M CB -1.104 31.500 32.600 0.006 0.000 1.355 79 M HN 0.155 nan 8.290 nan 0.000 0.402 80 A N -0.149 122.705 122.820 0.057 0.000 1.872 80 A HA -0.132 4.188 4.320 -0.000 0.000 0.214 80 A C 2.102 179.775 177.584 0.149 0.000 1.187 80 A CA 1.465 53.553 52.037 0.086 0.000 0.614 80 A CB -0.545 18.488 19.000 0.056 0.000 0.826 80 A HN 0.547 nan 8.150 nan 0.000 0.442 81 E N -0.039 120.221 120.200 0.100 0.000 2.047 81 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 81 E C 1.880 178.514 176.600 0.057 0.000 0.987 81 E CA 1.217 57.660 56.400 0.071 0.000 0.799 81 E CB -0.228 29.491 29.700 0.031 0.000 0.752 81 E HN 0.692 nan 8.360 nan 0.000 0.449 82 E N -0.028 120.210 120.200 0.063 0.000 2.331 82 E HA -0.201 4.149 4.350 -0.000 0.000 0.199 82 E C 1.658 178.312 176.600 0.091 0.000 1.008 82 E CA 0.682 57.112 56.400 0.050 0.000 0.843 82 E CB -0.103 29.629 29.700 0.055 0.000 0.761 82 E HN 0.228 nan 8.360 nan 0.000 0.507 83 F N 0.678 120.630 119.950 0.004 0.000 2.262 83 F HA 0.057 4.584 4.527 -0.000 0.000 0.292 83 F C 1.792 177.619 175.800 0.045 0.000 1.081 83 F CA 0.636 58.648 58.000 0.019 0.000 1.355 83 F CB 0.065 39.074 39.000 0.015 0.000 1.069 83 F HN -0.138 nan 8.300 nan 0.000 0.506 84 L N 0.154 121.424 121.223 0.079 0.000 2.275 84 L HA -0.163 4.177 4.340 -0.000 0.000 0.215 84 L C 2.139 178.961 176.870 -0.080 0.000 1.119 84 L CA 0.936 55.791 54.840 0.026 0.000 0.790 84 L CB -0.726 41.425 42.059 0.154 0.000 0.919 84 L HN 0.240 nan 8.230 nan 0.000 0.443 85 Q N -0.473 119.264 119.800 -0.106 0.000 2.437 85 Q HA -0.116 4.224 4.340 -0.000 0.000 0.210 85 Q C 1.458 177.386 176.000 -0.121 0.000 0.972 85 Q CA 1.685 57.402 55.803 -0.144 0.000 0.903 85 Q CB 0.059 28.704 28.738 -0.155 0.000 0.967 85 Q HN 0.619 nan 8.270 nan 0.000 0.486 86 T N -5.273 109.180 114.554 -0.168 0.000 3.058 86 T HA 0.468 4.818 4.350 -0.000 0.000 0.278 86 T C 1.257 175.821 174.700 -0.227 0.000 0.974 86 T CA 0.215 62.215 62.100 -0.167 0.000 0.893 86 T CB 0.697 69.474 68.868 -0.152 0.000 1.138 86 T HN 0.132 nan 8.240 nan 0.000 0.529 87 A N 1.292 123.931 122.820 -0.302 0.000 1.963 87 A HA 0.533 4.853 4.320 -0.000 0.000 0.207 87 A C 1.999 179.598 177.584 0.025 0.000 1.243 87 A CA 0.056 51.965 52.037 -0.213 0.000 0.728 87 A CB -0.522 18.157 19.000 -0.535 0.000 0.895 87 A HN 0.351 nan 8.150 nan 0.000 0.467 88 L N -0.037 121.157 121.223 -0.048 0.000 2.042 88 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 88 L C -0.699 176.060 176.870 -0.185 0.000 1.076 88 L CA 1.534 56.251 54.840 -0.206 0.000 0.749 88 L CB -1.345 40.654 42.059 -0.100 0.000 0.893 88 L HN 0.227 nan 8.230 nan 0.000 0.432 89 P HA -0.129 nan 4.420 nan 0.000 0.228 89 P C 1.255 178.526 177.300 -0.049 0.000 1.151 89 P CA 1.134 64.198 63.100 -0.060 0.000 0.770 89 P CB 0.058 31.739 31.700 -0.032 0.000 0.786 90 L N -2.484 118.717 121.223 -0.037 0.000 2.629 90 L HA 0.332 4.671 4.340 -0.000 0.000 0.230 90 L C 0.886 177.778 176.870 0.037 0.000 1.151 90 L CA -0.409 54.441 54.840 0.017 0.000 0.924 90 L CB -0.328 41.767 42.059 0.061 0.000 1.137 90 L HN -0.077 nan 8.230 nan 0.000 0.457 91 A N -0.061 122.720 122.820 -0.065 0.000 2.569 91 A HA 0.643 4.963 4.320 -0.000 0.000 0.290 91 A C -0.788 176.740 177.584 -0.093 0.000 1.136 91 A CA -0.534 51.462 52.037 -0.069 0.000 0.710 91 A CB 1.251 20.108 19.000 -0.239 0.000 1.303 91 A HN 0.193 nan 8.150 nan 0.000 0.413 92 E N 1.483 121.661 120.200 -0.036 0.000 2.751 92 E HA 0.344 4.694 4.350 -0.000 0.000 0.219 92 E C -0.931 175.664 176.600 -0.009 0.000 1.060 92 E CA -0.255 56.129 56.400 -0.026 0.000 0.893 92 E CB 0.692 30.395 29.700 0.004 0.000 1.300 92 E HN 0.540 nan 8.360 nan 0.000 0.433 93 L N 1.651 122.845 121.223 -0.049 0.000 2.529 93 L HA 0.189 4.529 4.340 -0.000 0.000 0.287 93 L C 0.474 177.387 176.870 0.072 0.000 1.241 93 L CA 0.257 55.102 54.840 0.008 0.000 0.857 93 L CB 0.137 42.157 42.059 -0.065 0.000 1.113 93 L HN 0.415 nan 8.230 nan 0.000 0.504 94 A N 1.817 124.735 122.820 0.162 0.000 2.532 94 A HA 0.561 4.881 4.320 -0.000 0.000 0.290 94 A C 0.633 178.347 177.584 0.218 0.000 1.143 94 A CA -0.411 51.708 52.037 0.135 0.000 0.728 94 A CB 1.333 20.396 19.000 0.105 0.000 1.317 94 A HN 0.717 nan 8.150 nan 0.000 0.414 95 T N 0.844 115.450 114.554 0.087 0.000 2.708 95 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 95 T C 2.250 177.054 174.700 0.173 0.000 1.037 95 T CA 2.486 64.605 62.100 0.032 0.000 1.146 95 T CB -0.415 68.434 68.868 -0.030 0.000 0.865 95 T HN 1.079 nan 8.240 nan 0.000 0.435 96 S N 2.041 117.830 115.700 0.148 0.000 2.399 96 S HA -0.163 4.307 4.470 -0.000 0.000 0.231 96 S C 1.791 176.516 174.600 0.208 0.000 1.022 96 S CA 0.840 59.129 58.200 0.148 0.000 0.983 96 S CB -0.660 62.599 63.200 0.100 0.000 0.803 96 S HN 0.545 nan 8.310 nan 0.000 0.480 97 Q N 0.376 120.330 119.800 0.256 0.000 2.518 97 Q HA 0.203 4.543 4.340 -0.000 0.000 0.217 97 Q C -0.924 175.179 176.000 0.172 0.000 0.974 97 Q CA 0.250 56.179 55.803 0.210 0.000 0.971 97 Q CB -0.279 28.570 28.738 0.185 0.000 0.988 97 Q HN 0.557 nan 8.270 nan 0.000 0.536 98 F N -0.680 119.343 119.950 0.122 0.000 2.538 98 F HA 0.241 4.768 4.527 -0.000 0.000 0.325 98 F C 0.590 176.455 175.800 0.108 0.000 1.066 98 F CA -1.425 56.661 58.000 0.144 0.000 0.946 98 F CB 1.387 40.444 39.000 0.094 0.000 1.199 98 F HN -0.170 nan 8.300 nan 0.000 0.473 99 D N 0.210 120.768 120.400 0.262 0.000 2.356 99 D HA 0.110 4.750 4.640 -0.000 0.000 0.258 99 D C 0.082 176.477 176.300 0.157 0.000 1.279 99 D CA 0.453 54.550 54.000 0.162 0.000 1.016 99 D CB 0.506 41.376 40.800 0.117 0.000 1.107 99 D HN 0.484 nan 8.370 nan 0.000 0.544 100 D N -1.863 118.600 120.400 0.105 0.000 2.398 100 D HA 0.116 4.756 4.640 -0.000 0.000 0.210 100 D C 0.427 176.772 176.300 0.076 0.000 1.094 100 D CA 0.321 54.371 54.000 0.084 0.000 0.839 100 D CB 0.584 41.421 40.800 0.062 0.000 0.963 100 D HN 0.144 nan 8.370 nan 0.000 0.506 101 T N -1.301 113.303 114.554 0.083 0.000 3.010 101 T HA 0.358 4.708 4.350 -0.000 0.000 0.257 101 T C 1.267 176.014 174.700 0.077 0.000 1.020 101 T CA 0.227 62.366 62.100 0.066 0.000 0.938 101 T CB 1.091 69.990 68.868 0.051 0.000 1.049 101 T HN 0.173 nan 8.240 nan 0.000 0.522 102 G N 2.208 111.091 108.800 0.138 0.000 2.270 102 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.224 102 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.224 102 G C -0.463 174.582 174.900 0.242 0.000 1.079 102 G CA -0.669 44.552 45.100 0.202 0.000 0.807 102 G HN 0.530 nan 8.290 nan 0.000 0.492 103 N N -0.840 117.991 118.700 0.220 0.000 2.312 103 N HA 0.865 5.605 4.740 -0.000 0.000 0.296 103 N C -0.664 174.904 175.510 0.097 0.000 1.193 103 N CA -0.847 52.285 53.050 0.138 0.000 0.773 103 N CB 1.833 40.331 38.487 0.019 0.000 1.435 103 N HN 0.508 nan 8.380 nan 0.000 0.484 104 F N -1.326 118.482 119.950 -0.236 0.000 2.641 104 F HA 0.698 5.225 4.527 -0.000 0.000 0.308 104 F C -1.088 174.620 175.800 -0.153 0.000 1.105 104 F CA -0.798 56.953 58.000 -0.416 0.000 0.964 104 F CB 1.740 40.031 39.000 -1.181 0.000 1.294 104 F HN 0.281 nan 8.300 nan 0.000 0.442 105 S N 2.841 118.463 115.700 -0.129 0.000 2.547 105 S HA 0.845 5.315 4.470 -0.000 0.000 0.281 105 S C -1.313 173.355 174.600 0.113 0.000 1.118 105 S CA -0.551 57.559 58.200 -0.150 0.000 0.947 105 S CB 0.954 64.056 63.200 -0.163 0.000 1.053 105 S HN 0.861 nan 8.310 nan 0.000 0.482 106 F N 1.622 121.563 119.950 -0.015 0.000 2.640 106 F HA 0.993 5.520 4.527 -0.000 0.000 0.324 106 F C 0.366 176.192 175.800 0.044 0.000 1.077 106 F CA -0.285 57.748 58.000 0.055 0.000 0.965 106 F CB 0.643 39.716 39.000 0.122 0.000 1.351 106 F HN 1.047 nan 8.300 nan 0.000 0.487 129 D N 3.677 124.045 120.400 -0.054 0.000 2.229 129 D HA 0.617 5.257 4.640 -0.000 0.000 0.249 129 D C -0.736 175.456 176.300 -0.181 0.000 1.027 129 D CA -0.180 53.773 54.000 -0.077 0.000 0.923 129 D CB 2.960 43.786 40.800 0.042 0.000 1.174 129 D HN 0.212 nan 8.370 nan 0.000 0.443 130 V N 1.644 121.327 119.914 -0.385 0.000 2.532 130 V HA 0.231 4.351 4.120 -0.000 0.000 0.294 130 V C -0.232 175.532 176.094 -0.551 0.000 1.036 130 V CA -0.590 61.393 62.300 -0.529 0.000 0.876 130 V CB 1.872 33.114 31.823 -0.967 0.000 1.012 130 V HN 0.500 nan 8.190 nan 0.000 0.432 131 T N 4.196 118.537 114.554 -0.356 0.000 2.824 131 T HA 0.648 4.998 4.350 -0.000 0.000 0.280 131 T C -0.343 174.153 174.700 -0.339 0.000 0.995 131 T CA -0.485 61.406 62.100 -0.347 0.000 1.009 131 T CB 1.924 70.646 68.868 -0.244 0.000 0.955 131 T HN 0.316 nan 8.240 nan 0.000 0.452 132 V N 3.845 123.463 119.914 -0.494 0.000 2.378 132 V HA 0.392 4.512 4.120 -0.000 0.000 0.288 132 V C 0.091 176.043 176.094 -0.236 0.000 1.016 132 V CA -0.962 61.111 62.300 -0.379 0.000 0.840 132 V CB 1.295 32.758 31.823 -0.600 0.000 0.994 132 V HN 0.872 nan 8.190 nan 0.000 0.431 133 N N 5.094 123.717 118.700 -0.128 0.000 2.457 133 N HA 0.574 5.314 4.740 -0.000 0.000 0.250 133 N C -1.090 174.369 175.510 -0.085 0.000 0.982 133 N CA -0.526 52.462 53.050 -0.104 0.000 0.941 133 N CB 0.811 39.231 38.487 -0.111 0.000 1.120 133 N HN 0.580 nan 8.380 nan 0.000 0.505 134 L N 3.162 124.349 121.223 -0.060 0.000 2.331 134 L HA 0.725 5.065 4.340 -0.000 0.000 0.275 134 L C -0.205 176.545 176.870 -0.200 0.000 1.022 134 L CA -0.723 54.066 54.840 -0.085 0.000 0.812 134 L CB 1.776 43.851 42.059 0.027 0.000 1.257 134 L HN 0.243 nan 8.230 nan 0.000 0.435 135 V N 2.104 121.859 119.914 -0.264 0.000 3.279 135 V HA 0.480 4.600 4.120 -0.000 0.000 0.296 135 V C -1.040 174.910 176.094 -0.240 0.000 1.470 135 V CA -0.734 61.380 62.300 -0.310 0.000 1.065 135 V CB 2.876 34.334 31.823 -0.608 0.000 1.124 135 V HN 0.738 nan 8.190 nan 0.000 0.461 136 R N 2.061 122.454 120.500 -0.178 0.000 2.543 136 R HA 0.385 4.725 4.340 -0.000 0.000 0.268 136 R C -1.923 174.379 176.300 0.003 0.000 1.067 136 R CA -1.293 54.717 56.100 -0.150 0.000 1.142 136 R CB 0.473 30.561 30.300 -0.353 0.000 1.110 136 R HN 0.515 nan 8.270 nan 0.000 0.549 137 P HA -0.231 nan 4.420 nan 0.000 0.211 137 P C 0.654 178.034 177.300 0.133 0.000 0.906 137 P CA 1.439 64.582 63.100 0.072 0.000 1.017 137 P CB -0.252 31.487 31.700 0.066 0.000 0.717 138 G N -1.666 107.233 108.800 0.164 0.000 3.100 138 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.246 138 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.246 138 G C 0.597 175.598 174.900 0.169 0.000 0.898 138 G CA -0.108 45.066 45.100 0.124 0.000 1.934 138 G HN 0.235 nan 8.290 nan 0.000 0.600 139 Y N 0.754 121.085 120.300 0.052 0.000 2.439 139 Y HA -0.064 4.486 4.550 -0.000 0.000 0.292 139 Y C 2.564 178.476 175.900 0.020 0.000 1.130 139 Y CA 0.842 58.968 58.100 0.044 0.000 1.254 139 Y CB -0.022 38.453 38.460 0.026 0.000 1.000 139 Y HN 0.402 nan 8.280 nan 0.000 0.554 140 R N -0.316 120.189 120.500 0.008 0.000 2.139 140 R HA -0.166 4.174 4.340 -0.000 0.000 0.243 140 R C 1.783 178.006 176.300 -0.129 0.000 1.145 140 R CA 1.704 57.761 56.100 -0.072 0.000 0.976 140 R CB -0.548 29.745 30.300 -0.011 0.000 0.866 140 R HN 0.300 nan 8.270 nan 0.000 0.449 141 V N 0.625 120.476 119.914 -0.105 0.000 2.660 141 V HA -0.250 3.870 4.120 -0.000 0.000 0.257 141 V C 2.033 178.041 176.094 -0.143 0.000 1.088 141 V CA 1.993 64.232 62.300 -0.101 0.000 1.106 141 V CB -0.440 31.338 31.823 -0.075 0.000 0.686 141 V HN 0.582 nan 8.190 nan 0.000 0.481 142 A N -1.929 120.740 122.820 -0.252 0.000 2.390 142 A HA 0.197 4.517 4.320 -0.000 0.000 0.232 142 A C 1.792 179.211 177.584 -0.275 0.000 1.233 142 A CA -0.004 51.874 52.037 -0.266 0.000 0.907 142 A CB 0.156 18.956 19.000 -0.334 0.000 0.967 142 A HN 0.319 nan 8.150 nan 0.000 0.512 143 K N 0.427 120.664 120.400 -0.270 0.000 2.373 143 K HA 0.116 4.436 4.320 -0.000 0.000 0.200 143 K C 0.571 177.110 176.600 -0.102 0.000 1.054 143 K CA 0.022 56.200 56.287 -0.183 0.000 1.065 143 K CB 0.493 32.883 32.500 -0.183 0.000 0.886 143 K HN 0.758 nan 8.250 nan 0.000 0.546 144 R N 0.504 120.948 120.500 -0.093 0.000 2.543 144 R HA 0.250 4.590 4.340 -0.000 0.000 0.268 144 R C -0.106 176.163 176.300 -0.052 0.000 1.067 144 R CA -0.413 55.652 56.100 -0.059 0.000 1.142 144 R CB 0.583 30.852 30.300 -0.052 0.000 1.110 144 R HN -0.316 nan 8.270 nan 0.000 0.549 145 D N 0.526 120.903 120.400 -0.038 0.000 2.110 145 D HA -0.031 4.609 4.640 -0.000 0.000 0.202 145 D C -0.156 176.126 176.300 -0.031 0.000 0.975 145 D CA 1.349 55.329 54.000 -0.033 0.000 0.839 145 D CB 0.123 40.908 40.800 -0.025 0.000 0.996 145 D HN 0.412 nan 8.370 nan 0.000 0.464 146 K N 0.568 120.950 120.400 -0.028 0.000 2.270 146 K HA 0.491 4.811 4.320 -0.000 0.000 0.276 146 K C 0.444 177.026 176.600 -0.030 0.000 1.023 146 K CA 0.018 56.289 56.287 -0.026 0.000 0.955 146 K CB 1.197 33.684 32.500 -0.022 0.000 0.975 146 K HN 0.005 nan 8.250 nan 0.000 0.471 147 A N 1.549 124.353 122.820 -0.027 0.000 2.681 147 A HA -0.218 4.102 4.320 -0.000 0.000 0.304 147 A C 0.612 178.174 177.584 -0.037 0.000 1.516 147 A CA 1.008 53.028 52.037 -0.029 0.000 0.837 147 A CB -2.377 16.608 19.000 -0.026 0.000 0.998 147 A HN 0.832 nan 8.150 nan 0.000 0.466 148 S N -1.458 114.217 115.700 -0.042 0.000 2.587 148 S HA 0.635 5.105 4.470 -0.000 0.000 0.260 148 S C 0.137 174.705 174.600 -0.052 0.000 1.353 148 S CA 0.535 58.702 58.200 -0.056 0.000 0.995 148 S CB 1.166 64.328 63.200 -0.063 0.000 0.912 148 S HN 1.249 nan 8.310 nan 0.000 0.568 149 R N -0.458 120.004 120.500 -0.063 0.000 2.663 149 R HA 0.482 4.822 4.340 -0.000 0.000 0.267 149 R C -1.125 175.141 176.300 -0.055 0.000 1.038 149 R CA -0.187 55.883 56.100 -0.050 0.000 0.886 149 R CB 1.924 32.198 30.300 -0.043 0.000 1.249 149 R HN 0.829 nan 8.270 nan 0.000 0.463 150 S N 3.087 118.766 115.700 -0.034 0.000 2.528 150 S HA 0.350 4.820 4.470 -0.000 0.000 0.277 150 S C 0.210 174.810 174.600 -0.000 0.000 1.297 150 S CA -0.603 57.586 58.200 -0.019 0.000 1.052 150 S CB 0.230 63.428 63.200 -0.003 0.000 0.917 150 S HN 0.407 nan 8.310 nan 0.000 0.492 151 I N 6.691 127.277 120.570 0.026 0.000 2.587 151 I HA 0.180 4.350 4.170 -0.000 0.000 0.284 151 I C -1.827 174.343 176.117 0.088 0.000 1.134 151 I CA -2.059 59.288 61.300 0.079 0.000 1.410 151 I CB -0.269 37.840 38.000 0.182 0.000 1.392 151 I HN 0.485 nan 8.210 nan 0.000 0.545 152 P HA -0.004 nan 4.420 nan 0.000 0.266 152 P C 1.187 178.546 177.300 0.100 0.000 1.193 152 P CA 0.191 63.334 63.100 0.071 0.000 0.770 152 P CB 0.416 32.150 31.700 0.055 0.000 0.836 153 T N -0.158 114.440 114.554 0.073 0.000 2.849 153 T HA -0.202 4.148 4.350 -0.000 0.000 0.270 153 T C 1.238 175.983 174.700 0.076 0.000 1.066 153 T CA 1.289 63.431 62.100 0.069 0.000 1.130 153 T CB -0.479 68.418 68.868 0.049 0.000 0.864 153 T HN 0.239 nan 8.240 nan 0.000 0.481 154 K N 0.319 120.771 120.400 0.087 0.000 2.211 154 K HA 0.035 4.355 4.320 -0.000 0.000 0.203 154 K C 2.052 178.729 176.600 0.128 0.000 1.050 154 K CA 1.058 57.400 56.287 0.092 0.000 0.945 154 K CB -0.408 32.147 32.500 0.090 0.000 0.732 154 K HN 0.509 nan 8.250 nan 0.000 0.451 155 H N 0.094 119.188 119.070 0.040 0.000 2.553 155 H HA 0.215 4.771 4.556 -0.000 0.000 0.265 155 H C -0.276 175.081 175.328 0.048 0.000 0.964 155 H CA -0.071 56.005 56.048 0.045 0.000 1.156 155 H CB 0.426 30.218 29.762 0.050 0.000 1.411 155 H HN -0.154 nan 8.280 nan 0.000 0.558 156 R N 1.145 121.698 120.500 0.089 0.000 2.389 156 R HA 0.069 4.409 4.340 -0.000 0.000 0.295 156 R C -0.274 176.023 176.300 -0.005 0.000 1.075 156 R CA -0.620 55.511 56.100 0.052 0.000 1.005 156 R CB 0.625 30.967 30.300 0.070 0.000 0.987 156 R HN 0.194 nan 8.270 nan 0.000 0.452 157 L N 2.973 124.177 121.223 -0.031 0.000 2.482 157 L HA 0.039 4.379 4.340 -0.000 0.000 0.273 157 L C -0.327 176.549 176.870 0.010 0.000 1.228 157 L CA 0.522 55.340 54.840 -0.036 0.000 0.827 157 L CB 0.358 42.386 42.059 -0.053 0.000 1.099 157 L HN 0.553 nan 8.230 nan 0.000 0.494 158 N N 2.598 121.309 118.700 0.019 0.000 2.328 158 N HA 0.516 5.256 4.740 -0.000 0.000 0.299 158 N C -2.252 173.288 175.510 0.050 0.000 1.179 158 N CA -1.261 51.809 53.050 0.034 0.000 0.793 158 N CB 1.140 39.637 38.487 0.018 0.000 1.366 158 N HN 0.301 nan 8.380 nan 0.000 0.493 159 P HA -0.174 nan 4.420 nan 0.000 0.215 159 P C 0.665 177.911 177.300 -0.090 0.000 1.153 159 P CA 1.588 64.710 63.100 0.037 0.000 0.853 159 P CB 0.178 31.900 31.700 0.036 0.000 0.788 160 A N -0.027 122.753 122.820 -0.067 0.000 1.877 160 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 160 A C 2.020 179.572 177.584 -0.054 0.000 1.186 160 A CA 1.959 53.945 52.037 -0.085 0.000 0.620 160 A CB -1.465 17.506 19.000 -0.049 0.000 0.822 160 A HN 0.113 nan 8.150 nan 0.000 0.443 161 D N 0.013 120.406 120.400 -0.010 0.000 2.263 161 D HA -0.030 4.610 4.640 -0.000 0.000 0.208 161 D C 2.054 178.389 176.300 0.058 0.000 0.971 161 D CA 1.282 55.294 54.000 0.020 0.000 0.867 161 D CB -0.120 40.688 40.800 0.014 0.000 0.929 161 D HN 0.477 nan 8.370 nan 0.000 0.492 162 A N 0.660 123.516 122.820 0.059 0.000 1.878 162 A HA -0.035 4.285 4.320 -0.000 0.000 0.213 162 A C 2.520 180.170 177.584 0.110 0.000 1.192 162 A CA 0.451 52.585 52.037 0.162 0.000 0.619 162 A CB -0.625 18.536 19.000 0.269 0.000 0.837 162 A HN 0.082 nan 8.150 nan 0.000 0.446 163 V N 0.457 120.266 119.914 -0.175 0.000 2.324 163 V HA -0.319 3.801 4.120 -0.000 0.000 0.250 163 V C 2.984 179.003 176.094 -0.125 0.000 1.060 163 V CA 2.065 64.147 62.300 -0.362 0.000 1.042 163 V CB -1.423 30.093 31.823 -0.511 0.000 0.650 163 V HN 0.624 nan 8.190 nan 0.000 0.450 164 A N 0.041 122.833 122.820 -0.047 0.000 1.829 164 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 164 A C 2.076 179.697 177.584 0.062 0.000 1.207 164 A CA 2.102 54.142 52.037 0.005 0.000 0.622 164 A CB -1.024 17.997 19.000 0.035 0.000 0.846 164 A HN 0.487 nan 8.150 nan 0.000 0.447 165 F N 0.937 120.888 119.950 0.001 0.000 2.053 165 F HA -0.328 4.199 4.527 -0.000 0.000 0.295 165 F C 1.985 177.810 175.800 0.042 0.000 1.102 165 F CA 2.352 60.370 58.000 0.030 0.000 1.225 165 F CB -0.530 38.498 39.000 0.048 0.000 0.961 165 F HN 0.259 nan 8.300 nan 0.000 0.495 166 I N 0.036 120.581 120.570 -0.041 0.000 2.113 166 I HA -0.288 3.882 4.170 -0.000 0.000 0.238 166 I C 2.490 178.521 176.117 -0.144 0.000 1.070 166 I CA 1.904 63.121 61.300 -0.137 0.000 1.332 166 I CB -0.961 37.059 38.000 0.033 0.000 1.044 166 I HN 0.248 nan 8.210 nan 0.000 0.402 167 E N 0.767 120.909 120.200 -0.098 0.000 2.219 167 E HA -0.276 4.074 4.350 -0.000 0.000 0.198 167 E C 1.784 178.331 176.600 -0.089 0.000 0.998 167 E CA 1.307 57.651 56.400 -0.093 0.000 0.818 167 E CB -0.028 29.615 29.700 -0.096 0.000 0.741 167 E HN 0.296 nan 8.360 nan 0.000 0.477 168 S N -0.270 115.366 115.700 -0.107 0.000 2.840 168 S HA 0.031 4.501 4.470 -0.000 0.000 0.235 168 S C -0.691 173.839 174.600 -0.117 0.000 0.968 168 S CA 0.288 58.429 58.200 -0.099 0.000 1.026 168 S CB -0.120 63.035 63.200 -0.075 0.000 0.788 168 S HN 0.172 nan 8.310 nan 0.000 0.487 169 T N 1.889 116.394 114.554 -0.082 0.000 3.424 169 T HA 0.231 4.581 4.350 -0.000 0.000 0.293 169 T C -1.575 173.287 174.700 0.271 0.000 0.788 169 T CA -0.510 61.631 62.100 0.069 0.000 1.337 169 T CB -0.060 68.740 68.868 -0.113 0.000 0.948 169 T HN 0.242 nan 8.240 nan 0.000 0.534 170 Y N 1.058 121.298 120.300 -0.100 0.000 3.290 170 Y HA -0.149 4.401 4.550 -0.000 0.000 0.203 170 Y C 0.414 176.264 175.900 -0.084 0.000 1.548 170 Y CA 0.898 58.950 58.100 -0.081 0.000 1.405 170 Y CB -2.094 36.324 38.460 -0.070 0.000 1.500 170 Y HN 1.028 nan 8.280 nan 0.000 0.521 171 D N -3.759 116.638 120.400 -0.004 0.000 2.959 171 D HA 0.540 5.179 4.640 -0.000 0.000 0.325 171 D C -1.426 174.838 176.300 -0.059 0.000 1.351 171 D CA -0.536 53.443 54.000 -0.035 0.000 0.734 171 D CB 0.448 41.223 40.800 -0.042 0.000 1.303 171 D HN 0.026 nan 8.370 nan 0.000 0.450 172 V N -0.028 119.847 119.914 -0.065 0.000 3.113 172 V HA 0.567 4.687 4.120 -0.000 0.000 0.316 172 V C 0.958 177.006 176.094 -0.076 0.000 1.125 172 V CA -0.300 61.959 62.300 -0.068 0.000 1.026 172 V CB 1.355 33.144 31.823 -0.057 0.000 1.080 172 V HN 0.853 nan 8.190 nan 0.000 0.444 173 E N 0.747 120.899 120.200 -0.081 0.000 3.994 173 E HA 0.188 4.538 4.350 -0.000 0.000 0.569 173 E C 0.264 176.828 176.600 -0.061 0.000 0.320 173 E CA -0.355 55.987 56.400 -0.097 0.000 3.540 173 E CB -0.334 29.291 29.700 -0.124 0.000 2.366 173 E HN 0.248 nan 8.360 nan 0.000 0.353 174 V N 0.000 119.878 119.914 -0.061 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 174 V CB 0.000 31.805 31.823 -0.030 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556