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 1sbb_1_D DATA FIRST_RESID 1 DATA SEQUENCE ESQPDPKPDE LHKSSKFTGL MENMKVLYDD NHVSAINVKS IDQFLYFDLI DATA SEQUENCE YSIKDTKLGN YDNVRVEFKN KDLADKYKDK YVDVFGANYY YQcYFSKKTX DATA SEQUENCE XXXSHQTDKR KTcMYGGVTE HNGNQLDKYR SITVRVFEDG KNLLSFDVQT DATA SEQUENCE NKKKVTAQEL DYLTRHYLVK NKKLYEFNNS PYETGYIKFI ENENSFWYDM DATA SEQUENCE MPAPGDKFDQ SKYLMMYNDN KMVDSKDVKI EVYLTTKKK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.641 176.600 0.068 0.000 1.382 1 E CA 0.000 56.441 56.400 0.069 0.000 0.976 1 E CB 0.000 29.733 29.700 0.055 0.000 0.812 2 S N 1.241 116.995 115.700 0.091 0.000 2.748 2 S HA 0.020 4.489 4.470 -0.000 0.000 0.241 2 S C 0.678 175.320 174.600 0.071 0.000 1.064 2 S CA -0.201 58.040 58.200 0.069 0.000 0.892 2 S CB 0.248 63.487 63.200 0.065 0.000 0.810 2 S HN 0.480 nan 8.310 nan 0.000 0.555 3 Q N 3.002 122.865 119.800 0.105 0.000 2.288 3 Q HA 0.376 4.716 4.340 -0.000 0.000 0.258 3 Q C -2.817 173.280 176.000 0.162 0.000 0.957 3 Q CA -2.362 53.500 55.803 0.099 0.000 0.919 3 Q CB 0.641 29.421 28.738 0.068 0.000 1.185 3 Q HN 0.119 nan 8.270 nan 0.000 0.408 4 P HA -0.041 nan 4.420 nan 0.000 0.262 4 P C -1.110 176.332 177.300 0.237 0.000 1.182 4 P CA 0.149 63.327 63.100 0.131 0.000 0.761 4 P CB 0.468 32.224 31.700 0.092 0.000 0.795 5 D N 4.281 124.719 120.400 0.062 0.000 2.449 5 D HA 0.029 4.669 4.640 -0.000 0.000 0.236 5 D C -1.826 174.263 176.300 -0.352 0.000 1.149 5 D CA -0.826 53.068 54.000 -0.178 0.000 0.878 5 D CB -0.168 40.466 40.800 -0.277 0.000 1.198 5 D HN 0.298 nan 8.370 nan 0.000 0.446 6 P HA 0.031 nan 4.420 nan 0.000 0.270 6 P C -0.582 176.344 177.300 -0.622 0.000 1.242 6 P CA -0.263 62.210 63.100 -1.046 0.000 0.768 6 P CB 0.281 30.601 31.700 -2.301 0.000 0.820 7 K N 4.846 125.059 120.400 -0.312 0.000 2.258 7 K HA 0.200 4.519 4.320 -0.000 0.000 0.264 7 K C -1.952 174.523 176.600 -0.208 0.000 1.007 7 K CA -1.340 54.818 56.287 -0.214 0.000 0.941 7 K CB -0.208 32.225 32.500 -0.111 0.000 0.966 7 K HN 0.076 nan 8.250 nan 0.000 0.480 8 P HA -0.233 nan 4.420 nan 0.000 0.217 8 P C 0.184 177.446 177.300 -0.064 0.000 1.162 8 P CA 1.480 64.521 63.100 -0.099 0.000 0.901 8 P CB 0.048 31.710 31.700 -0.063 0.000 0.793 9 D N -1.109 119.263 120.400 -0.046 0.000 2.504 9 D HA -0.060 4.580 4.640 -0.000 0.000 0.243 9 D C 1.177 177.471 176.300 -0.010 0.000 1.203 9 D CA 0.379 54.370 54.000 -0.014 0.000 0.847 9 D CB -0.225 40.574 40.800 -0.003 0.000 0.973 9 D HN 0.320 nan 8.370 nan 0.000 0.490 10 E N -0.690 119.486 120.200 -0.041 0.000 2.474 10 E HA 0.083 4.433 4.350 -0.000 0.000 0.215 10 E C 0.398 176.975 176.600 -0.039 0.000 0.867 10 E CA -0.165 56.221 56.400 -0.023 0.000 1.135 10 E CB 0.633 30.314 29.700 -0.033 0.000 1.147 10 E HN 0.193 nan 8.360 nan 0.000 0.534 11 L N 2.043 123.224 121.223 -0.069 0.000 2.417 11 L HA 0.221 4.561 4.340 -0.000 0.000 0.268 11 L C 0.040 176.941 176.870 0.052 0.000 1.158 11 L CA -0.270 54.538 54.840 -0.054 0.000 0.819 11 L CB 0.560 42.605 42.059 -0.024 0.000 1.112 11 L HN 0.187 nan 8.230 nan 0.000 0.458 12 H N 2.668 121.819 119.070 0.135 0.000 2.848 12 H HA 0.103 4.659 4.556 -0.000 0.000 0.317 12 H C -0.457 174.942 175.328 0.118 0.000 1.046 12 H CA -0.648 55.475 56.048 0.125 0.000 1.470 12 H CB 0.548 30.389 29.762 0.132 0.000 1.483 12 H HN 0.230 nan 8.280 nan 0.000 0.548 13 K N 2.409 122.951 120.400 0.236 0.000 2.248 13 K HA 0.032 4.352 4.320 -0.000 0.000 0.281 13 K C 1.046 177.753 176.600 0.178 0.000 1.054 13 K CA -0.226 56.165 56.287 0.174 0.000 0.903 13 K CB 1.479 34.059 32.500 0.134 0.000 1.077 13 K HN 0.745 nan 8.250 nan 0.000 0.474 14 S N 1.257 117.062 115.700 0.175 0.000 2.400 14 S HA -0.207 4.263 4.470 -0.000 0.000 0.232 14 S C 1.719 176.434 174.600 0.191 0.000 1.025 14 S CA 1.642 59.953 58.200 0.184 0.000 0.993 14 S CB -0.301 63.006 63.200 0.178 0.000 0.808 14 S HN 0.592 nan 8.310 nan 0.000 0.478 15 S N 1.913 117.697 115.700 0.140 0.000 2.447 15 S HA 0.038 4.508 4.470 -0.000 0.000 0.233 15 S C 1.572 176.234 174.600 0.104 0.000 1.006 15 S CA 0.629 58.893 58.200 0.106 0.000 0.957 15 S CB -0.467 62.779 63.200 0.076 0.000 0.773 15 S HN 0.624 nan 8.310 nan 0.000 0.507 16 K N 0.035 120.515 120.400 0.133 0.000 2.459 16 K HA 0.202 4.522 4.320 -0.000 0.000 0.193 16 K C -0.161 176.537 176.600 0.163 0.000 1.030 16 K CA 0.029 56.389 56.287 0.122 0.000 1.026 16 K CB -0.002 32.571 32.500 0.123 0.000 0.809 16 K HN 0.462 nan 8.250 nan 0.000 0.504 17 F N 2.036 121.995 119.950 0.016 0.000 2.408 17 F HA 0.134 4.661 4.527 -0.000 0.000 0.344 17 F C -0.041 175.756 175.800 -0.006 0.000 1.112 17 F CA -0.563 57.436 58.000 -0.002 0.000 1.096 17 F CB 1.156 40.144 39.000 -0.019 0.000 1.129 17 F HN -0.162 nan 8.300 nan 0.000 0.486 18 T N 2.065 116.248 114.554 -0.618 0.000 3.542 18 T HA 0.527 4.877 4.350 -0.000 0.000 0.276 18 T C -0.048 174.245 174.700 -0.678 0.000 1.412 18 T CA -0.202 61.592 62.100 -0.510 0.000 1.664 18 T CB 0.069 68.805 68.868 -0.220 0.000 0.863 18 T HN 0.948 nan 8.240 nan 0.000 0.661 19 G N 1.701 109.815 108.800 -1.143 0.000 5.528 19 G HA2 0.473 4.432 3.960 -0.000 0.000 0.194 19 G HA3 0.473 4.432 3.960 -0.000 0.000 0.194 19 G C -0.437 174.211 174.900 -0.421 0.000 0.679 19 G CA -0.750 43.938 45.100 -0.688 0.000 0.640 19 G HN 0.669 nan 8.290 nan 0.000 0.397 20 L N -0.596 120.415 121.223 -0.353 0.000 2.626 20 L HA -0.132 4.207 4.340 -0.000 0.000 0.619 20 L C 1.447 178.293 176.870 -0.041 0.000 1.001 20 L CA 0.399 55.078 54.840 -0.268 0.000 1.326 20 L CB -0.911 40.936 42.059 -0.354 0.000 1.890 20 L HN 0.479 nan 8.230 nan 0.000 0.909 21 M N 1.567 121.143 119.600 -0.039 0.000 2.557 21 M HA 0.000 4.480 4.480 -0.000 0.000 0.259 21 M C 1.683 177.868 176.300 -0.192 0.000 1.086 21 M CA 1.550 56.817 55.300 -0.055 0.000 1.096 21 M CB -0.125 32.485 32.600 0.017 0.000 1.424 21 M HN 0.589 nan 8.290 nan 0.000 0.488 22 E N 0.366 120.414 120.200 -0.253 0.000 2.267 22 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 22 E C 1.393 177.943 176.600 -0.083 0.000 0.998 22 E CA 1.402 57.703 56.400 -0.165 0.000 0.830 22 E CB -0.288 29.236 29.700 -0.293 0.000 0.751 22 E HN 0.602 nan 8.360 nan 0.000 0.491 23 N N -0.524 118.114 118.700 -0.102 0.000 2.331 23 N HA -0.128 4.612 4.740 -0.000 0.000 0.180 23 N C 1.563 177.006 175.510 -0.111 0.000 1.019 23 N CA 1.198 54.260 53.050 0.020 0.000 0.881 23 N CB -0.084 38.550 38.487 0.246 0.000 0.972 23 N HN 0.287 nan 8.380 nan 0.000 0.435 24 M N 1.423 120.718 119.600 -0.509 0.000 2.276 24 M HA 0.029 4.508 4.480 -0.000 0.000 0.262 24 M C 2.028 178.129 176.300 -0.331 0.000 1.098 24 M CA 1.327 56.191 55.300 -0.727 0.000 1.167 24 M CB -0.191 31.625 32.600 -1.306 0.000 1.337 24 M HN -0.187 nan 8.290 nan 0.000 0.446 25 K N -0.280 119.986 120.400 -0.222 0.000 2.034 25 K HA -0.197 4.123 4.320 -0.000 0.000 0.214 25 K C 1.637 178.352 176.600 0.191 0.000 1.051 25 K CA 2.353 58.727 56.287 0.145 0.000 0.931 25 K CB -0.575 32.026 32.500 0.168 0.000 0.715 25 K HN 0.273 nan 8.250 nan 0.000 0.446 26 V N 1.767 121.749 119.914 0.113 0.000 2.370 26 V HA -0.296 3.824 4.120 -0.000 0.000 0.252 26 V C 2.279 178.451 176.094 0.130 0.000 1.068 26 V CA 1.980 64.363 62.300 0.139 0.000 1.061 26 V CB -0.407 31.494 31.823 0.130 0.000 0.656 26 V HN 0.364 nan 8.190 nan 0.000 0.455 27 L N -1.667 119.574 121.223 0.031 0.000 2.131 27 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 27 L C 1.497 178.205 176.870 -0.270 0.000 1.092 27 L CA 1.448 56.190 54.840 -0.164 0.000 0.759 27 L CB -0.366 41.473 42.059 -0.367 0.000 0.903 27 L HN 0.401 nan 8.230 nan 0.000 0.435 28 Y N -1.228 119.289 120.300 0.362 0.000 2.751 28 Y HA 0.238 4.788 4.550 -0.000 0.000 0.289 28 Y C 0.291 176.388 175.900 0.328 0.000 1.110 28 Y CA -1.034 57.275 58.100 0.347 0.000 1.251 28 Y CB -0.268 38.386 38.460 0.325 0.000 1.178 28 Y HN 0.021 nan 8.280 nan 0.000 0.540 29 D N -0.135 120.509 120.400 0.406 0.000 2.466 29 D HA 0.051 4.690 4.640 -0.000 0.000 0.262 29 D C 0.671 177.168 176.300 0.328 0.000 1.177 29 D CA -0.183 54.045 54.000 0.380 0.000 1.035 29 D CB 0.853 41.817 40.800 0.274 0.000 1.105 29 D HN 0.170 nan 8.370 nan 0.000 0.551 30 D N -0.635 119.950 120.400 0.309 0.000 2.280 30 D HA -0.128 4.511 4.640 -0.000 0.000 0.206 30 D C 0.111 176.554 176.300 0.239 0.000 0.988 30 D CA 0.971 55.098 54.000 0.211 0.000 0.886 30 D CB 0.043 40.981 40.800 0.230 0.000 0.914 30 D HN 0.174 nan 8.370 nan 0.000 0.473 31 N N 0.818 119.639 118.700 0.202 0.000 2.518 31 N HA 0.327 5.067 4.740 -0.000 0.000 0.283 31 N C -0.376 175.161 175.510 0.046 0.000 1.119 31 N CA 0.032 53.126 53.050 0.074 0.000 0.983 31 N CB 1.244 39.785 38.487 0.091 0.000 1.139 31 N HN 0.380 nan 8.380 nan 0.000 0.465 32 H N -3.073 115.891 119.070 -0.176 0.000 2.921 32 H HA 0.346 4.902 4.556 -0.000 0.000 0.287 32 H C -1.544 173.544 175.328 -0.400 0.000 1.434 32 H CA -0.961 54.819 56.048 -0.446 0.000 1.178 32 H CB -0.012 29.114 29.762 -1.060 0.000 1.836 32 H HN 0.087 nan 8.280 nan 0.000 0.495 33 V N 1.208 120.868 119.914 -0.422 0.000 2.686 33 V HA 0.619 4.739 4.120 -0.000 0.000 0.295 33 V C -0.136 175.755 176.094 -0.337 0.000 1.057 33 V CA -0.156 61.935 62.300 -0.348 0.000 1.012 33 V CB 1.347 32.943 31.823 -0.377 0.000 1.006 33 V HN 0.835 nan 8.190 nan 0.000 0.477 34 S N 2.312 117.905 115.700 -0.178 0.000 2.626 34 S HA 0.758 5.228 4.470 -0.000 0.000 0.275 34 S C -0.633 173.970 174.600 0.005 0.000 1.175 34 S CA -0.336 57.852 58.200 -0.020 0.000 0.982 34 S CB 1.667 64.936 63.200 0.115 0.000 1.093 34 S HN 1.157 nan 8.310 nan 0.000 0.472 35 A N 3.298 126.122 122.820 0.006 0.000 2.449 35 A HA 0.915 5.235 4.320 -0.000 0.000 0.302 35 A C -1.209 176.383 177.584 0.012 0.000 1.048 35 A CA -0.605 51.426 52.037 -0.009 0.000 0.708 35 A CB 0.939 19.893 19.000 -0.076 0.000 1.274 35 A HN 0.753 nan 8.150 nan 0.000 0.410 36 I N 1.562 122.138 120.570 0.011 0.000 2.466 36 I HA 0.333 4.503 4.170 -0.000 0.000 0.289 36 I C -0.009 176.037 176.117 -0.119 0.000 1.026 36 I CA -0.653 60.634 61.300 -0.021 0.000 1.078 36 I CB 1.945 39.953 38.000 0.014 0.000 1.249 36 I HN 0.875 nan 8.210 nan 0.000 0.429 37 N N 4.266 122.837 118.700 -0.215 0.000 2.641 37 N HA -0.154 4.586 4.740 -0.000 0.000 0.267 37 N C -1.172 174.444 175.510 0.176 0.000 1.087 37 N CA 0.820 53.762 53.050 -0.180 0.000 0.731 37 N CB -0.325 37.789 38.487 -0.621 0.000 0.886 37 N HN 0.521 nan 8.380 nan 0.000 0.547 38 V N -1.854 118.155 119.914 0.158 0.000 3.040 38 V HA 0.753 4.872 4.120 -0.000 0.000 0.312 38 V C 0.026 175.967 176.094 -0.254 0.000 1.115 38 V CA -1.046 61.281 62.300 0.045 0.000 0.998 38 V CB 2.193 34.073 31.823 0.095 0.000 1.042 38 V HN 0.341 nan 8.190 nan 0.000 0.433 39 K N 1.627 121.695 120.400 -0.552 0.000 2.259 39 K HA 0.630 4.950 4.320 -0.000 0.000 0.249 39 K C 0.123 176.494 176.600 -0.382 0.000 0.942 39 K CA -0.142 55.761 56.287 -0.640 0.000 0.816 39 K CB 2.055 33.931 32.500 -1.039 0.000 1.155 39 K HN 1.185 nan 8.250 nan 0.000 0.428 40 S N 2.906 118.317 115.700 -0.482 0.000 2.549 40 S HA 0.038 4.508 4.470 -0.000 0.000 0.286 40 S C 0.976 175.333 174.600 -0.404 0.000 1.314 40 S CA -0.391 57.358 58.200 -0.751 0.000 1.062 40 S CB 0.151 62.950 63.200 -0.668 0.000 0.865 40 S HN 0.595 nan 8.310 nan 0.000 0.498 41 I N -1.831 118.526 120.570 -0.355 0.000 4.057 41 I HA 0.593 4.762 4.170 -0.000 0.000 0.334 41 I C 0.082 176.105 176.117 -0.157 0.000 1.308 41 I CA -0.144 61.038 61.300 -0.196 0.000 1.125 41 I CB -0.555 37.367 38.000 -0.129 0.000 1.034 41 I HN 0.721 nan 8.210 nan 0.000 0.401 42 D N -0.722 119.559 120.400 -0.198 0.000 2.769 42 D HA 0.429 5.069 4.640 -0.000 0.000 0.309 42 D C -1.694 174.511 176.300 -0.157 0.000 1.315 42 D CA -0.502 53.416 54.000 -0.136 0.000 0.780 42 D CB 0.950 41.691 40.800 -0.098 0.000 1.312 42 D HN 0.175 nan 8.370 nan 0.000 0.437 43 Q N 0.636 120.378 119.800 -0.096 0.000 2.352 43 Q HA 0.315 4.655 4.340 -0.000 0.000 0.270 43 Q C -1.321 174.680 176.000 0.001 0.000 1.006 43 Q CA -0.685 55.067 55.803 -0.086 0.000 0.880 43 Q CB 1.341 30.035 28.738 -0.074 0.000 1.392 43 Q HN 0.463 nan 8.270 nan 0.000 0.401 44 F N 3.461 123.280 119.950 -0.219 0.000 2.208 44 F HA 0.385 4.912 4.527 -0.000 0.000 0.282 44 F C -0.598 175.077 175.800 -0.207 0.000 1.071 44 F CA 0.761 58.653 58.000 -0.179 0.000 1.228 44 F CB 0.435 39.318 39.000 -0.195 0.000 1.088 44 F HN 0.492 nan 8.300 nan 0.000 0.512 45 L N -0.650 120.217 121.223 -0.594 0.000 2.301 45 L HA 0.226 4.566 4.340 -0.000 0.000 0.264 45 L C 0.899 177.411 176.870 -0.597 0.000 1.016 45 L CA -0.999 53.346 54.840 -0.824 0.000 0.821 45 L CB 0.963 42.111 42.059 -1.519 0.000 1.346 45 L HN 0.349 nan 8.230 nan 0.000 0.429 46 Y N -0.117 119.976 120.300 -0.346 0.000 2.365 46 Y HA -0.205 4.345 4.550 -0.000 0.000 0.287 46 Y C 1.246 177.165 175.900 0.031 0.000 1.162 46 Y CA 1.175 59.220 58.100 -0.092 0.000 1.260 46 Y CB -1.234 37.244 38.460 0.031 0.000 0.976 46 Y HN 0.402 nan 8.280 nan 0.000 0.548 47 F N 0.719 120.443 119.950 -0.377 0.000 2.664 47 F HA 0.413 4.940 4.527 -0.000 0.000 0.303 47 F C -0.479 175.372 175.800 0.085 0.000 1.092 47 F CA -1.284 56.644 58.000 -0.120 0.000 1.305 47 F CB -0.485 38.352 39.000 -0.272 0.000 1.054 47 F HN 0.153 nan 8.300 nan 0.000 0.565 48 D N 0.216 120.547 120.400 -0.115 0.000 2.614 48 D HA 0.701 5.340 4.640 -0.000 0.000 0.264 48 D C -1.211 175.091 176.300 0.004 0.000 1.092 48 D CA -0.717 53.253 54.000 -0.050 0.000 1.071 48 D CB 1.879 42.544 40.800 -0.225 0.000 1.443 48 D HN 0.099 nan 8.370 nan 0.000 0.528 49 L N 0.248 121.450 121.223 -0.036 0.000 2.505 49 L HA 0.370 4.710 4.340 -0.000 0.000 0.266 49 L C -1.087 175.657 176.870 -0.211 0.000 0.954 49 L CA -1.094 53.696 54.840 -0.084 0.000 0.852 49 L CB 1.929 44.038 42.059 0.083 0.000 1.282 49 L HN 0.423 nan 8.230 nan 0.000 0.403 50 I N 2.841 123.214 120.570 -0.328 0.000 2.352 50 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 50 I C -0.537 175.358 176.117 -0.370 0.000 1.036 50 I CA -0.171 60.922 61.300 -0.345 0.000 1.336 50 I CB 0.519 38.319 38.000 -0.334 0.000 1.407 50 I HN 0.410 nan 8.210 nan 0.000 0.497 51 Y N 3.318 123.502 120.300 -0.193 0.000 2.377 51 Y HA 0.254 4.803 4.550 -0.000 0.000 0.339 51 Y C 0.784 176.630 175.900 -0.091 0.000 1.011 51 Y CA -0.581 57.440 58.100 -0.131 0.000 1.093 51 Y CB 1.743 40.124 38.460 -0.132 0.000 1.201 51 Y HN 0.408 nan 8.280 nan 0.000 0.455 52 S N 5.060 120.802 115.700 0.070 0.000 2.701 52 S HA 0.402 4.872 4.470 -0.000 0.000 0.317 52 S C -0.341 174.314 174.600 0.092 0.000 1.149 52 S CA -0.232 58.005 58.200 0.061 0.000 1.052 52 S CB -0.944 62.274 63.200 0.030 0.000 1.257 52 S HN 0.391 nan 8.310 nan 0.000 0.532 53 I N 3.263 123.903 120.570 0.117 0.000 2.439 53 I HA 0.332 4.502 4.170 -0.000 0.000 0.283 53 I C -0.454 175.792 176.117 0.215 0.000 1.023 53 I CA -0.935 60.446 61.300 0.134 0.000 1.100 53 I CB 1.512 39.573 38.000 0.102 0.000 1.238 53 I HN 0.142 nan 8.210 nan 0.000 0.445 54 K N 3.605 124.063 120.400 0.097 0.000 2.174 54 K HA 0.171 4.491 4.320 -0.000 0.000 0.275 54 K C 0.038 176.530 176.600 -0.181 0.000 1.015 54 K CA -0.414 55.865 56.287 -0.013 0.000 0.933 54 K CB 0.541 33.020 32.500 -0.034 0.000 1.025 54 K HN 0.337 nan 8.250 nan 0.000 0.463 55 D N 2.159 122.232 120.400 -0.545 0.000 2.551 55 D HA -0.031 4.609 4.640 -0.000 0.000 0.223 55 D C 0.471 176.571 176.300 -0.332 0.000 1.144 55 D CA 0.048 53.599 54.000 -0.748 0.000 1.025 55 D CB 0.083 40.166 40.800 -1.196 0.000 1.085 55 D HN 0.647 nan 8.370 nan 0.000 0.506 56 T N 0.473 114.909 114.554 -0.196 0.000 2.721 56 T HA -0.236 4.114 4.350 -0.000 0.000 0.268 56 T C 1.586 176.222 174.700 -0.108 0.000 1.038 56 T CA 0.940 62.970 62.100 -0.117 0.000 1.145 56 T CB 0.201 69.026 68.868 -0.071 0.000 0.858 56 T HN 0.120 nan 8.240 nan 0.000 0.459 57 K N 0.481 120.808 120.400 -0.121 0.000 2.079 57 K HA 0.300 4.619 4.320 -0.000 0.000 0.214 57 K C 2.259 178.801 176.600 -0.098 0.000 1.024 57 K CA 0.290 56.523 56.287 -0.090 0.000 0.948 57 K CB -1.048 31.410 32.500 -0.071 0.000 0.830 57 K HN 0.186 nan 8.250 nan 0.000 0.452 58 L N 0.906 122.064 121.223 -0.110 0.000 2.131 58 L HA -0.047 4.293 4.340 -0.000 0.000 0.210 58 L C 1.003 177.798 176.870 -0.126 0.000 1.092 58 L CA 2.034 56.815 54.840 -0.098 0.000 0.759 58 L CB -1.250 40.766 42.059 -0.072 0.000 0.903 58 L HN 0.759 nan 8.230 nan 0.000 0.435 59 G N -0.724 107.958 108.800 -0.196 0.000 2.198 59 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.257 59 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.257 59 G C 0.893 175.693 174.900 -0.167 0.000 1.042 59 G CA 0.606 45.591 45.100 -0.192 0.000 0.791 59 G HN 0.427 nan 8.290 nan 0.000 0.502 60 N N -0.856 117.726 118.700 -0.196 0.000 2.422 60 N HA 0.162 4.902 4.740 -0.000 0.000 0.181 60 N C 0.592 176.191 175.510 0.149 0.000 1.080 60 N CA 1.535 54.574 53.050 -0.018 0.000 0.893 60 N CB 0.148 38.685 38.487 0.084 0.000 0.973 60 N HN 0.873 nan 8.380 nan 0.000 0.456 61 Y N -2.627 117.718 120.300 0.075 0.000 2.670 61 Y HA 0.535 5.084 4.550 -0.000 0.000 0.334 61 Y C -0.328 175.584 175.900 0.021 0.000 1.185 61 Y CA -1.083 57.052 58.100 0.059 0.000 1.053 61 Y CB 0.775 39.268 38.460 0.054 0.000 1.298 61 Y HN -0.363 nan 8.280 nan 0.000 0.459 62 D N -0.653 119.896 120.400 0.249 0.000 2.403 62 D HA 0.122 4.762 4.640 -0.000 0.000 0.280 62 D C -0.764 175.649 176.300 0.187 0.000 1.091 62 D CA 0.475 54.566 54.000 0.152 0.000 0.884 62 D CB 0.573 41.421 40.800 0.080 0.000 1.427 62 D HN 0.476 nan 8.370 nan 0.000 0.504 63 N N 0.328 119.149 118.700 0.202 0.000 2.269 63 N HA 0.439 5.179 4.740 -0.000 0.000 0.304 63 N C -0.939 174.606 175.510 0.058 0.000 1.072 63 N CA -0.379 52.752 53.050 0.135 0.000 0.802 63 N CB 3.026 41.615 38.487 0.170 0.000 1.348 63 N HN -0.269 nan 8.380 nan 0.000 0.484 64 V N 1.272 121.139 119.914 -0.079 0.000 2.487 64 V HA 0.447 4.567 4.120 -0.000 0.000 0.298 64 V C 0.188 176.098 176.094 -0.306 0.000 1.028 64 V CA -0.870 61.283 62.300 -0.246 0.000 0.860 64 V CB 1.854 33.488 31.823 -0.315 0.000 0.991 64 V HN 0.525 nan 8.190 nan 0.000 0.427 65 R N 3.572 123.792 120.500 -0.467 0.000 2.265 65 R HA 0.660 5.000 4.340 -0.000 0.000 0.319 65 R C -1.438 174.612 176.300 -0.416 0.000 1.006 65 R CA -0.340 55.423 56.100 -0.562 0.000 0.880 65 R CB 1.482 31.306 30.300 -0.794 0.000 1.077 65 R HN 0.543 nan 8.270 nan 0.000 0.454 66 V N 4.715 124.428 119.914 -0.336 0.000 2.313 66 V HA 0.228 4.347 4.120 -0.000 0.000 0.278 66 V C 0.004 175.753 176.094 -0.574 0.000 1.017 66 V CA -0.648 61.381 62.300 -0.452 0.000 0.823 66 V CB 1.080 32.667 31.823 -0.393 0.000 1.010 66 V HN 0.803 nan 8.190 nan 0.000 0.443 67 E N 3.208 123.070 120.200 -0.564 0.000 2.313 67 E HA 0.586 4.936 4.350 -0.000 0.000 0.272 67 E C -1.315 175.100 176.600 -0.309 0.000 1.038 67 E CA -0.407 55.801 56.400 -0.320 0.000 0.863 67 E CB 1.042 30.621 29.700 -0.201 0.000 1.060 67 E HN 0.478 nan 8.360 nan 0.000 0.402 68 F N 1.514 121.603 119.950 0.232 0.000 2.631 68 F HA 0.314 4.840 4.527 -0.000 0.000 0.350 68 F C 1.395 177.302 175.800 0.178 0.000 1.080 68 F CA -0.777 57.352 58.000 0.215 0.000 1.026 68 F CB 0.860 39.982 39.000 0.204 0.000 1.347 68 F HN 0.406 nan 8.300 nan 0.000 0.501 69 K N -0.244 120.382 120.400 0.376 0.000 2.296 69 K HA -0.015 4.305 4.320 -0.000 0.000 0.200 69 K C -0.588 176.077 176.600 0.110 0.000 1.048 69 K CA 0.897 57.286 56.287 0.170 0.000 0.966 69 K CB -0.037 32.543 32.500 0.133 0.000 0.754 69 K HN 0.769 nan 8.250 nan 0.000 0.466 70 N N -2.419 116.395 118.700 0.190 0.000 3.046 70 N HA 0.011 4.751 4.740 -0.000 0.000 0.243 70 N C -0.353 175.312 175.510 0.258 0.000 1.452 70 N CA -0.890 52.267 53.050 0.179 0.000 0.882 70 N CB 0.806 39.362 38.487 0.115 0.000 1.425 70 N HN -0.263 nan 8.380 nan 0.000 0.517 71 K N -0.650 119.953 120.400 0.338 0.000 2.103 71 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 71 K C 0.163 176.853 176.600 0.150 0.000 1.048 71 K CA 1.816 58.321 56.287 0.364 0.000 0.930 71 K CB -0.251 32.499 32.500 0.417 0.000 0.716 71 K HN 0.512 nan 8.250 nan 0.000 0.444 72 D N 1.042 121.487 120.400 0.075 0.000 2.106 72 D HA -0.202 4.438 4.640 -0.000 0.000 0.191 72 D C 1.980 178.214 176.300 -0.109 0.000 0.997 72 D CA 1.210 55.198 54.000 -0.020 0.000 0.834 72 D CB -0.310 40.472 40.800 -0.029 0.000 0.956 72 D HN 0.222 nan 8.370 nan 0.000 0.448 73 L N 0.637 121.786 121.223 -0.122 0.000 2.013 73 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 73 L C 2.550 179.149 176.870 -0.452 0.000 1.073 73 L CA 1.420 56.064 54.840 -0.326 0.000 0.753 73 L CB -0.468 41.391 42.059 -0.332 0.000 0.890 73 L HN -0.006 nan 8.230 nan 0.000 0.432 74 A N -0.032 122.669 122.820 -0.197 0.000 1.845 74 A HA -0.237 4.083 4.320 -0.000 0.000 0.215 74 A C 1.968 179.554 177.584 0.003 0.000 1.195 74 A CA 1.986 54.042 52.037 0.033 0.000 0.616 74 A CB -0.689 18.452 19.000 0.235 0.000 0.832 74 A HN 0.380 nan 8.150 nan 0.000 0.443 75 D N -0.359 120.031 120.400 -0.016 0.000 2.133 75 D HA -0.208 4.432 4.640 -0.000 0.000 0.195 75 D C 1.841 178.074 176.300 -0.112 0.000 0.997 75 D CA 1.778 55.756 54.000 -0.038 0.000 0.840 75 D CB -0.339 40.443 40.800 -0.031 0.000 0.947 75 D HN 0.656 nan 8.370 nan 0.000 0.452 76 K N -0.218 120.037 120.400 -0.242 0.000 2.103 76 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 76 K C 1.456 177.772 176.600 -0.473 0.000 1.048 76 K CA 1.179 57.210 56.287 -0.426 0.000 0.930 76 K CB -0.067 32.021 32.500 -0.687 0.000 0.716 76 K HN 0.196 nan 8.250 nan 0.000 0.444 77 Y N 0.335 120.582 120.300 -0.089 0.000 2.458 77 Y HA 0.207 4.756 4.550 -0.000 0.000 0.254 77 Y C 0.279 176.192 175.900 0.022 0.000 1.120 77 Y CA -0.408 57.688 58.100 -0.006 0.000 1.282 77 Y CB 0.188 38.666 38.460 0.030 0.000 1.109 77 Y HN -0.127 nan 8.280 nan 0.000 0.526 78 K N 2.501 122.956 120.400 0.091 0.000 2.484 78 K HA -0.060 4.260 4.320 -0.000 0.000 0.280 78 K C 0.049 176.654 176.600 0.008 0.000 1.013 78 K CA 0.712 57.017 56.287 0.031 0.000 1.029 78 K CB -0.376 32.128 32.500 0.006 0.000 0.902 78 K HN 0.497 nan 8.250 nan 0.000 0.481 79 D N 1.259 121.638 120.400 -0.036 0.000 2.751 79 D HA -0.267 4.373 4.640 -0.000 0.000 0.233 79 D C -0.878 175.436 176.300 0.023 0.000 1.149 79 D CA 1.267 55.245 54.000 -0.037 0.000 0.682 79 D CB -1.161 39.629 40.800 -0.017 0.000 1.068 79 D HN 0.588 nan 8.370 nan 0.000 0.429 80 K N 0.385 120.815 120.400 0.050 0.000 2.426 80 K HA 0.385 4.705 4.320 -0.000 0.000 0.254 80 K C -1.051 175.643 176.600 0.156 0.000 0.936 80 K CA -1.083 55.292 56.287 0.145 0.000 0.801 80 K CB 0.886 33.485 32.500 0.165 0.000 1.139 80 K HN 0.025 nan 8.250 nan 0.000 0.424 81 Y N 3.362 123.745 120.300 0.138 0.000 2.650 81 Y HA 0.077 4.627 4.550 -0.000 0.000 0.342 81 Y C 0.631 176.641 175.900 0.182 0.000 1.110 81 Y CA 0.144 58.334 58.100 0.149 0.000 1.438 81 Y CB 0.522 39.053 38.460 0.118 0.000 1.181 81 Y HN 0.319 nan 8.280 nan 0.000 0.526 82 V N -0.276 119.787 119.914 0.248 0.000 3.145 82 V HA 0.677 4.797 4.120 -0.000 0.000 0.311 82 V C -0.844 175.316 176.094 0.110 0.000 1.238 82 V CA -1.141 61.276 62.300 0.194 0.000 1.066 82 V CB 2.540 34.445 31.823 0.138 0.000 1.144 82 V HN 0.411 nan 8.190 nan 0.000 0.465 83 D N 0.408 120.843 120.400 0.059 0.000 2.362 83 D HA 0.687 5.327 4.640 -0.000 0.000 0.247 83 D C -1.044 175.217 176.300 -0.065 0.000 1.050 83 D CA -0.052 53.964 54.000 0.027 0.000 0.839 83 D CB 2.320 43.178 40.800 0.096 0.000 1.283 83 D HN 0.555 nan 8.370 nan 0.000 0.477 84 V N 1.960 121.812 119.914 -0.103 0.000 2.680 84 V HA 0.647 4.766 4.120 -0.000 0.000 0.309 84 V C -0.817 175.284 176.094 0.011 0.000 1.052 84 V CA -0.871 61.328 62.300 -0.168 0.000 0.908 84 V CB 1.929 33.502 31.823 -0.416 0.000 1.001 84 V HN 0.492 nan 8.190 nan 0.000 0.431 85 F N 2.246 122.098 119.950 -0.163 0.000 2.639 85 F HA 0.804 5.331 4.527 -0.000 0.000 0.326 85 F C -0.116 175.585 175.800 -0.165 0.000 1.150 85 F CA 0.244 58.174 58.000 -0.117 0.000 1.057 85 F CB 1.822 40.775 39.000 -0.080 0.000 1.300 85 F HN 0.889 nan 8.300 nan 0.000 0.486 86 G N 2.625 111.200 108.800 -0.376 0.000 2.355 86 G HA2 0.602 4.562 3.960 -0.000 0.000 0.296 86 G HA3 0.602 4.562 3.960 -0.000 0.000 0.296 86 G C -2.045 172.660 174.900 -0.325 0.000 1.507 86 G CA -0.286 44.671 45.100 -0.239 0.000 0.823 86 G HN 1.085 nan 8.290 nan 0.000 0.569 87 A N 1.137 123.871 122.820 -0.143 0.000 2.347 87 A HA 0.587 4.907 4.320 -0.000 0.000 0.287 87 A C 0.593 178.185 177.584 0.013 0.000 1.199 87 A CA -0.340 51.658 52.037 -0.065 0.000 0.851 87 A CB -0.253 18.779 19.000 0.054 0.000 1.118 87 A HN 1.059 nan 8.150 nan 0.000 0.525 88 N N 1.311 119.965 118.700 -0.077 0.000 2.485 88 N HA 0.673 5.412 4.740 -0.000 0.000 0.280 88 N C -0.734 174.765 175.510 -0.018 0.000 1.205 88 N CA -0.322 52.647 53.050 -0.135 0.000 0.959 88 N CB 0.895 39.115 38.487 -0.446 0.000 1.206 88 N HN 0.613 nan 8.380 nan 0.000 0.545 89 Y N -4.064 116.081 120.300 -0.259 0.000 2.644 89 Y HA 0.566 5.116 4.550 -0.000 0.000 0.338 89 Y C -0.639 175.050 175.900 -0.351 0.000 1.119 89 Y CA -1.072 56.941 58.100 -0.144 0.000 1.060 89 Y CB 0.747 39.212 38.460 0.009 0.000 1.294 89 Y HN 0.409 nan 8.280 nan 0.000 0.472 90 Y N -1.059 119.276 120.300 0.059 0.000 2.736 90 Y HA 0.056 4.606 4.550 -0.000 0.000 0.272 90 Y C 2.066 177.999 175.900 0.056 0.000 1.118 90 Y CA 0.279 58.358 58.100 -0.034 0.000 1.248 90 Y CB -0.908 37.559 38.460 0.013 0.000 1.437 90 Y HN 0.701 nan 8.280 nan 0.000 0.481 91 Y N 2.367 122.792 120.300 0.210 0.000 1.875 91 Y HA -0.401 4.149 4.550 -0.000 0.000 0.228 91 Y C 1.219 177.069 175.900 -0.083 0.000 1.151 91 Y CA 2.264 60.415 58.100 0.086 0.000 1.033 91 Y CB -0.856 37.665 38.460 0.102 0.000 0.862 91 Y HN 0.247 nan 8.280 nan 0.000 0.518 92 Q N -0.740 118.799 119.800 -0.436 0.000 2.242 92 Q HA 0.156 4.496 4.340 -0.000 0.000 0.246 92 Q C 0.102 175.644 176.000 -0.764 0.000 0.883 92 Q CA -0.117 55.141 55.803 -0.907 0.000 0.984 92 Q CB -0.296 27.999 28.738 -0.738 0.000 1.096 92 Q HN 0.391 nan 8.270 nan 0.000 0.452 93 c N 2.041 120.372 118.600 -0.448 0.000 2.645 93 c HA 0.202 4.771 4.570 -0.000 0.000 0.451 93 c C -0.461 173.440 174.090 -0.315 0.000 1.018 93 c CA -0.613 55.510 56.329 -0.343 0.000 1.180 93 c CB -1.775 40.480 42.510 -0.425 0.000 1.563 93 c HN 0.276 nan 8.230 nan 0.000 0.551 94 Y N 5.419 125.714 120.300 -0.009 0.000 2.326 94 Y HA 0.657 5.206 4.550 -0.000 0.000 0.337 94 Y C 0.134 175.986 175.900 -0.079 0.000 1.023 94 Y CA -0.776 57.278 58.100 -0.076 0.000 1.143 94 Y CB 0.395 38.858 38.460 0.005 0.000 1.183 94 Y HN 0.640 nan 8.280 nan 0.000 0.485 95 F N -1.021 118.728 119.950 -0.335 0.000 2.703 95 F HA 0.686 5.213 4.527 -0.000 0.000 0.308 95 F C 0.105 175.274 175.800 -1.052 0.000 1.126 95 F CA -1.348 56.055 58.000 -0.995 0.000 0.959 95 F CB 0.628 39.255 39.000 -0.621 0.000 1.297 95 F HN 0.475 nan 8.300 nan 0.000 0.441 96 S N 1.359 116.280 115.700 -1.299 0.000 4.046 96 S HA -0.300 4.170 4.470 -0.000 0.000 0.572 96 S C 0.872 175.348 174.600 -0.206 0.000 2.022 96 S CA 3.065 61.054 58.200 -0.353 0.000 4.201 96 S CB -1.062 62.202 63.200 0.107 0.000 0.438 96 S HN 1.698 nan 8.310 nan 0.000 0.618 97 K N -2.091 118.248 120.400 -0.102 0.000 1.059 97 K HA 0.190 4.510 4.320 -0.000 0.000 0.108 97 K C -0.337 176.241 176.600 -0.038 0.000 2.387 97 K CA 0.949 57.185 56.287 -0.086 0.000 1.035 97 K CB -0.889 31.585 32.500 -0.044 0.000 2.669 97 K HN 1.868 nan 8.250 nan 0.000 0.330 98 K N 1.064 121.465 120.400 0.001 0.000 2.946 98 K HA 0.514 4.834 4.320 -0.000 0.000 0.335 98 K C -0.129 176.489 176.600 0.030 0.000 1.251 98 K CA 0.327 56.620 56.287 0.011 0.000 1.007 98 K CB -0.852 31.649 32.500 0.002 0.000 1.323 98 K HN 0.772 nan 8.250 nan 0.000 0.419 105 H N -0.060 119.079 119.070 0.115 0.000 2.864 105 H HA 1.018 5.574 4.556 -0.000 0.000 0.354 105 H C -0.348 175.019 175.328 0.064 0.000 1.208 105 H CA -0.260 55.858 56.048 0.116 0.000 1.191 105 H CB 1.480 31.307 29.762 0.110 0.000 1.889 105 H HN 0.987 nan 8.280 nan 0.000 0.574 106 Q N -0.438 119.401 119.800 0.065 0.000 3.041 106 Q HA 0.388 4.727 4.340 -0.000 0.000 0.331 106 Q C -1.572 174.477 176.000 0.082 0.000 0.822 106 Q CA 0.425 56.256 55.803 0.047 0.000 0.881 106 Q CB 0.588 29.339 28.738 0.022 0.000 1.442 106 Q HN 1.442 nan 8.270 nan 0.000 0.483 107 T N 2.252 116.851 114.554 0.075 0.000 1.256 107 T HA -0.027 4.323 4.350 -0.000 0.000 0.701 107 T C -1.904 172.817 174.700 0.034 0.000 0.968 107 T CA 0.419 62.581 62.100 0.103 0.000 3.707 107 T CB -0.668 68.377 68.868 0.295 0.000 2.124 107 T HN 0.487 nan 8.240 nan 0.000 0.419 108 D N 3.427 123.842 120.400 0.024 0.000 2.440 108 D HA 0.617 5.257 4.640 -0.000 0.000 0.239 108 D C 0.196 176.496 176.300 0.001 0.000 1.084 108 D CA -0.078 53.922 54.000 0.001 0.000 0.843 108 D CB 1.634 42.436 40.800 0.003 0.000 1.097 108 D HN 0.765 nan 8.370 nan 0.000 0.531 109 K N 1.913 122.303 120.400 -0.018 0.000 6.951 109 K HA -0.216 4.104 4.320 -0.000 0.000 0.575 109 K C -0.897 175.707 176.600 0.007 0.000 2.580 109 K CA 0.033 56.312 56.287 -0.014 0.000 2.030 109 K CB 0.011 32.507 32.500 -0.007 0.000 2.303 109 K HN 0.657 nan 8.250 nan 0.000 0.183 110 R N 1.001 121.508 120.500 0.011 0.000 1.612 110 R HA -0.248 4.092 4.340 -0.000 0.000 0.354 110 R C -0.731 175.637 176.300 0.115 0.000 1.294 110 R CA 1.942 58.080 56.100 0.064 0.000 1.316 110 R CB -0.916 29.422 30.300 0.065 0.000 3.635 110 R HN 0.708 nan 8.270 nan 0.000 0.468 111 K N -0.004 120.468 120.400 0.121 0.000 2.568 111 K HA 0.672 4.992 4.320 -0.000 0.000 0.273 111 K C -1.140 175.483 176.600 0.039 0.000 0.951 111 K CA -1.003 55.357 56.287 0.121 0.000 0.854 111 K CB 2.771 35.262 32.500 -0.016 0.000 1.424 111 K HN 0.338 nan 8.250 nan 0.000 0.427 112 T N -0.075 114.404 114.554 -0.125 0.000 2.812 112 T HA 0.646 4.996 4.350 -0.000 0.000 0.294 112 T C -1.396 172.997 174.700 -0.512 0.000 1.159 112 T CA -0.426 61.343 62.100 -0.553 0.000 1.008 112 T CB 1.338 69.593 68.868 -1.022 0.000 1.289 112 T HN 0.751 nan 8.240 nan 0.000 0.514 113 c N 2.574 120.683 118.600 -0.818 0.000 2.802 113 c HA 0.942 5.512 4.570 -0.000 0.000 0.307 113 c C -0.246 173.376 174.090 -0.780 0.000 1.222 113 c CA -0.752 55.093 56.329 -0.807 0.000 1.580 113 c CB 0.860 42.815 42.510 -0.925 0.000 2.119 113 c HN 1.083 nan 8.230 nan 0.000 0.479 114 M N 0.698 120.007 119.600 -0.486 0.000 3.331 114 M HA 0.733 5.212 4.480 -0.000 0.000 0.281 114 M C -2.265 173.826 176.300 -0.349 0.000 1.338 114 M CA -0.661 54.525 55.300 -0.190 0.000 0.827 114 M CB 1.744 34.221 32.600 -0.205 0.000 1.674 114 M HN 0.547 nan 8.290 nan 0.000 0.477 115 Y N -0.060 120.227 120.300 -0.022 0.000 2.477 115 Y HA 0.698 5.247 4.550 -0.000 0.000 0.347 115 Y C 0.885 176.719 175.900 -0.111 0.000 0.981 115 Y CA 0.340 58.397 58.100 -0.070 0.000 1.033 115 Y CB 1.955 40.450 38.460 0.060 0.000 1.245 115 Y HN 1.142 nan 8.280 nan 0.000 0.455 116 G N 1.495 110.246 108.800 -0.081 0.000 2.614 116 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.303 116 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.303 116 G C 1.044 175.903 174.900 -0.069 0.000 1.270 116 G CA 0.631 45.743 45.100 0.019 0.000 0.988 116 G HN 2.064 nan 8.290 nan 0.000 0.551 117 G N -2.825 105.964 108.800 -0.018 0.000 2.179 117 G HA2 0.094 4.053 3.960 -0.000 0.000 0.257 117 G HA3 0.094 4.053 3.960 -0.000 0.000 0.257 117 G C 0.299 175.146 174.900 -0.089 0.000 1.010 117 G CA 1.120 46.189 45.100 -0.052 0.000 0.736 117 G HN 1.825 nan 8.290 nan 0.000 0.513 118 V N 1.056 120.906 119.914 -0.107 0.000 2.435 118 V HA 0.854 4.974 4.120 -0.000 0.000 0.290 118 V C 0.462 176.421 176.094 -0.224 0.000 1.030 118 V CA 0.246 62.408 62.300 -0.230 0.000 0.881 118 V CB 1.751 33.350 31.823 -0.373 0.000 0.983 118 V HN 0.897 nan 8.190 nan 0.000 0.445 119 T N 0.521 115.009 114.554 -0.111 0.000 2.956 119 T HA 0.504 4.853 4.350 -0.000 0.000 0.312 119 T C -0.673 174.079 174.700 0.087 0.000 1.151 119 T CA -0.856 61.247 62.100 0.005 0.000 1.024 119 T CB 1.699 70.573 68.868 0.011 0.000 1.140 119 T HN 0.566 nan 8.240 nan 0.000 0.473 120 E N 0.719 121.009 120.200 0.150 0.000 2.415 120 E HA 0.018 4.368 4.350 -0.000 0.000 0.262 120 E C 0.541 177.243 176.600 0.171 0.000 1.038 120 E CA 0.074 56.582 56.400 0.180 0.000 0.921 120 E CB 0.693 30.487 29.700 0.157 0.000 0.950 120 E HN 0.787 nan 8.360 nan 0.000 0.438 121 H N 2.851 121.988 119.070 0.111 0.000 2.287 121 H HA 0.030 4.585 4.556 -0.000 0.000 0.309 121 H C 0.126 175.493 175.328 0.066 0.000 1.059 121 H CA 0.943 57.046 56.048 0.091 0.000 1.357 121 H CB 0.245 30.081 29.762 0.123 0.000 1.409 121 H HN 0.283 nan 8.280 nan 0.000 0.515 122 N N 0.210 118.872 118.700 -0.063 0.000 2.492 122 N HA 0.175 4.915 4.740 -0.000 0.000 0.262 122 N C 0.932 176.394 175.510 -0.079 0.000 1.202 122 N CA 1.265 54.236 53.050 -0.133 0.000 0.926 122 N CB 0.566 39.041 38.487 -0.021 0.000 1.078 122 N HN 0.767 nan 8.380 nan 0.000 0.454 123 G N 1.598 110.340 108.800 -0.097 0.000 2.155 123 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.257 123 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.257 123 G C 0.728 175.597 174.900 -0.052 0.000 0.983 123 G CA 0.306 45.373 45.100 -0.056 0.000 0.676 123 G HN 0.660 nan 8.290 nan 0.000 0.528 124 N N -0.793 117.860 118.700 -0.078 0.000 2.166 124 N HA 0.064 4.804 4.740 -0.000 0.000 0.213 124 N C 0.463 175.930 175.510 -0.072 0.000 1.222 124 N CA 0.062 53.079 53.050 -0.054 0.000 0.900 124 N CB 0.296 38.770 38.487 -0.022 0.000 1.055 124 N HN 0.397 nan 8.380 nan 0.000 0.515 125 Q N 0.685 120.419 119.800 -0.110 0.000 2.368 125 Q HA 0.374 4.714 4.340 -0.000 0.000 0.237 125 Q C -0.266 175.701 176.000 -0.057 0.000 0.987 125 Q CA 0.057 55.807 55.803 -0.088 0.000 0.896 125 Q CB 1.806 30.471 28.738 -0.122 0.000 1.241 125 Q HN 0.207 nan 8.270 nan 0.000 0.485 126 L N 0.811 122.011 121.223 -0.039 0.000 2.401 126 L HA 0.272 4.612 4.340 -0.000 0.000 0.266 126 L C 0.325 177.203 176.870 0.015 0.000 0.991 126 L CA -0.655 54.170 54.840 -0.025 0.000 0.818 126 L CB 1.922 43.951 42.059 -0.051 0.000 1.321 126 L HN 0.515 nan 8.230 nan 0.000 0.413 127 D N 0.378 120.792 120.400 0.025 0.000 2.077 127 D HA -0.109 4.530 4.640 -0.000 0.000 0.196 127 D C 0.542 176.891 176.300 0.082 0.000 0.986 127 D CA 1.466 55.495 54.000 0.049 0.000 0.829 127 D CB 0.233 41.055 40.800 0.036 0.000 0.983 127 D HN 0.326 nan 8.370 nan 0.000 0.453 128 K N -0.171 120.272 120.400 0.072 0.000 2.143 128 K HA 0.122 4.442 4.320 -0.000 0.000 0.272 128 K C -1.090 175.590 176.600 0.133 0.000 1.001 128 K CA -0.617 55.734 56.287 0.108 0.000 0.915 128 K CB 0.596 33.141 32.500 0.075 0.000 1.047 128 K HN -0.083 nan 8.250 nan 0.000 0.458 129 Y N 3.279 123.593 120.300 0.024 0.000 2.605 129 Y HA 0.029 4.578 4.550 -0.000 0.000 0.336 129 Y C 0.771 176.683 175.900 0.021 0.000 1.111 129 Y CA 0.381 58.496 58.100 0.025 0.000 1.422 129 Y CB 0.330 38.811 38.460 0.034 0.000 1.193 129 Y HN 0.612 nan 8.280 nan 0.000 0.526 130 R N 1.881 122.349 120.500 -0.054 0.000 2.827 130 R HA 0.241 4.581 4.340 -0.000 0.000 0.269 130 R C -0.673 175.647 176.300 0.033 0.000 1.048 130 R CA 0.257 56.343 56.100 -0.024 0.000 1.173 130 R CB 0.476 30.729 30.300 -0.079 0.000 1.070 130 R HN 0.559 nan 8.270 nan 0.000 0.498 131 S N 2.640 118.358 115.700 0.030 0.000 2.620 131 S HA 0.418 4.888 4.470 -0.000 0.000 0.244 131 S C -1.107 173.498 174.600 0.009 0.000 1.192 131 S CA -0.765 57.461 58.200 0.044 0.000 1.148 131 S CB -0.047 63.187 63.200 0.057 0.000 1.106 131 S HN 0.419 nan 8.310 nan 0.000 0.474 132 I N 3.031 123.602 120.570 0.002 0.000 2.764 132 I HA 0.401 4.571 4.170 -0.000 0.000 0.294 132 I C 0.876 176.951 176.117 -0.070 0.000 1.045 132 I CA 0.128 61.414 61.300 -0.024 0.000 1.340 132 I CB 1.339 39.336 38.000 -0.006 0.000 1.436 132 I HN 0.389 nan 8.210 nan 0.000 0.567 133 T N 3.585 118.069 114.554 -0.116 0.000 2.829 133 T HA 0.584 4.934 4.350 -0.000 0.000 0.280 133 T C -0.590 173.915 174.700 -0.325 0.000 0.999 133 T CA -0.526 61.446 62.100 -0.213 0.000 0.983 133 T CB 1.495 70.258 68.868 -0.175 0.000 0.968 133 T HN 0.223 nan 8.240 nan 0.000 0.446 134 V N 4.153 123.715 119.914 -0.586 0.000 2.398 134 V HA 0.446 4.566 4.120 -0.000 0.000 0.286 134 V C 0.091 175.739 176.094 -0.744 0.000 1.026 134 V CA -0.839 61.012 62.300 -0.748 0.000 0.868 134 V CB 1.291 32.366 31.823 -1.248 0.000 0.982 134 V HN 0.718 nan 8.190 nan 0.000 0.443 135 R N 3.456 123.626 120.500 -0.551 0.000 2.278 135 R HA 0.498 4.838 4.340 -0.000 0.000 0.322 135 R C -0.698 175.143 176.300 -0.765 0.000 1.058 135 R CA -0.364 55.354 56.100 -0.637 0.000 0.991 135 R CB 1.770 31.777 30.300 -0.488 0.000 1.140 135 R HN 0.556 nan 8.270 nan 0.000 0.518 136 V N 4.621 124.107 119.914 -0.712 0.000 2.383 136 V HA 0.491 4.610 4.120 -0.000 0.000 0.275 136 V C -1.076 174.646 176.094 -0.621 0.000 1.036 136 V CA -0.433 61.546 62.300 -0.536 0.000 0.889 136 V CB 0.340 31.997 31.823 -0.276 0.000 0.985 136 V HN 0.458 nan 8.190 nan 0.000 0.459 137 F N 4.340 124.029 119.950 -0.436 0.000 2.436 137 F HA 0.590 5.117 4.527 -0.000 0.000 0.340 137 F C 0.542 176.242 175.800 -0.166 0.000 1.113 137 F CA -0.696 57.136 58.000 -0.278 0.000 1.022 137 F CB 1.624 40.441 39.000 -0.305 0.000 1.128 137 F HN 0.498 nan 8.300 nan 0.000 0.466 138 E N 3.081 123.327 120.200 0.077 0.000 2.173 138 E HA 0.205 4.555 4.350 -0.000 0.000 0.249 138 E C -1.053 175.616 176.600 0.114 0.000 0.923 138 E CA -0.358 56.098 56.400 0.093 0.000 0.754 138 E CB 0.481 30.243 29.700 0.103 0.000 1.177 138 E HN 0.573 nan 8.360 nan 0.000 0.430 139 D N 2.430 122.904 120.400 0.123 0.000 2.873 139 D HA -0.183 4.457 4.640 -0.000 0.000 0.228 139 D C 0.933 177.299 176.300 0.109 0.000 1.122 139 D CA 1.197 55.259 54.000 0.102 0.000 0.758 139 D CB -1.242 39.606 40.800 0.081 0.000 1.094 139 D HN 0.902 nan 8.370 nan 0.000 0.434 140 G N 0.040 108.938 108.800 0.163 0.000 2.417 140 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.233 140 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.233 140 G C 0.335 175.387 174.900 0.253 0.000 1.103 140 G CA 0.517 45.728 45.100 0.184 0.000 0.647 140 G HN 0.430 nan 8.290 nan 0.000 0.512 141 K N 1.845 122.338 120.400 0.155 0.000 2.315 141 K HA 0.157 4.477 4.320 -0.000 0.000 0.281 141 K C 0.176 176.807 176.600 0.052 0.000 1.086 141 K CA -0.134 56.213 56.287 0.100 0.000 1.042 141 K CB 0.202 32.736 32.500 0.056 0.000 0.949 141 K HN 0.276 nan 8.250 nan 0.000 0.450 142 N N 4.887 123.592 118.700 0.008 0.000 2.605 142 N HA -0.014 4.726 4.740 -0.000 0.000 0.282 142 N C 0.242 175.620 175.510 -0.221 0.000 1.206 142 N CA 0.137 52.997 53.050 -0.317 0.000 1.074 142 N CB 0.176 38.358 38.487 -0.509 0.000 1.434 142 N HN 0.538 nan 8.380 nan 0.000 0.506 143 L N 1.007 122.135 121.223 -0.158 0.000 2.249 143 L HA 0.151 4.491 4.340 -0.000 0.000 0.207 143 L C 0.705 177.510 176.870 -0.108 0.000 1.090 143 L CA 0.320 55.102 54.840 -0.097 0.000 0.802 143 L CB -0.037 41.997 42.059 -0.041 0.000 0.947 143 L HN 0.324 nan 8.230 nan 0.000 0.453 144 L N -0.951 120.182 121.223 -0.150 0.000 2.346 144 L HA 0.627 4.967 4.340 -0.000 0.000 0.274 144 L C -0.780 175.964 176.870 -0.210 0.000 1.007 144 L CA 0.067 54.845 54.840 -0.103 0.000 0.818 144 L CB 2.023 44.082 42.059 -0.001 0.000 1.284 144 L HN -0.175 nan 8.230 nan 0.000 0.424 145 S N 3.711 119.324 115.700 -0.146 0.000 2.535 145 S HA 0.830 5.300 4.470 -0.000 0.000 0.272 145 S C -1.393 173.098 174.600 -0.182 0.000 1.149 145 S CA -0.440 57.579 58.200 -0.302 0.000 0.888 145 S CB 1.341 64.363 63.200 -0.298 0.000 1.110 145 S HN 0.639 nan 8.310 nan 0.000 0.463 146 F N -0.861 118.885 119.950 -0.339 0.000 2.741 146 F HA 0.775 5.302 4.527 -0.000 0.000 0.313 146 F C -1.554 174.080 175.800 -0.276 0.000 1.153 146 F CA -1.065 56.711 58.000 -0.373 0.000 0.931 146 F CB 0.578 39.108 39.000 -0.783 0.000 1.335 146 F HN 0.270 nan 8.300 nan 0.000 0.460 147 D N 1.008 121.416 120.400 0.013 0.000 2.181 147 D HA 0.598 5.238 4.640 -0.000 0.000 0.248 147 D C -0.977 175.400 176.300 0.128 0.000 1.020 147 D CA -0.330 53.670 54.000 0.000 0.000 0.891 147 D CB 2.454 43.265 40.800 0.018 0.000 1.187 147 D HN 0.476 nan 8.370 nan 0.000 0.443 148 V N 2.620 122.585 119.914 0.084 0.000 2.376 148 V HA 0.199 4.318 4.120 -0.000 0.000 0.287 148 V C 0.224 176.390 176.094 0.119 0.000 1.015 148 V CA -0.718 61.668 62.300 0.143 0.000 0.834 148 V CB 1.352 33.253 31.823 0.131 0.000 1.001 148 V HN 0.362 nan 8.190 nan 0.000 0.428 149 Q N 1.770 121.679 119.800 0.181 0.000 2.316 149 Q HA 0.734 5.074 4.340 -0.000 0.000 0.215 149 Q C 0.063 176.131 176.000 0.114 0.000 1.020 149 Q CA -0.203 55.738 55.803 0.231 0.000 0.970 149 Q CB 1.641 30.658 28.738 0.464 0.000 1.187 149 Q HN 0.764 nan 8.270 nan 0.000 0.546 150 T N -0.580 113.857 114.554 -0.195 0.000 2.669 150 T HA 0.171 4.521 4.350 -0.000 0.000 0.305 150 T C -1.778 172.284 174.700 -1.062 0.000 1.838 150 T CA -0.546 61.206 62.100 -0.580 0.000 0.978 150 T CB 0.468 69.177 68.868 -0.265 0.000 1.851 150 T HN 0.890 nan 8.240 nan 0.000 0.503 151 N N 0.686 118.916 118.700 -0.783 0.000 2.381 151 N HA 0.209 4.948 4.740 -0.000 0.000 0.257 151 N C -0.861 174.508 175.510 -0.235 0.000 1.409 151 N CA -0.527 52.210 53.050 -0.522 0.000 0.836 151 N CB 0.402 38.580 38.487 -0.515 0.000 1.384 151 N HN 0.533 nan 8.380 nan 0.000 0.490 152 K N 0.645 120.926 120.400 -0.199 0.000 2.203 152 K HA 0.424 4.744 4.320 -0.000 0.000 0.251 152 K C 0.481 177.028 176.600 -0.089 0.000 0.944 152 K CA -0.692 55.528 56.287 -0.112 0.000 0.829 152 K CB 2.533 34.975 32.500 -0.096 0.000 1.125 152 K HN -0.106 nan 8.250 nan 0.000 0.430 153 K N 1.094 121.459 120.400 -0.057 0.000 2.021 153 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 153 K C 0.456 177.039 176.600 -0.028 0.000 1.047 153 K CA 1.164 57.427 56.287 -0.039 0.000 0.943 153 K CB 0.103 32.587 32.500 -0.028 0.000 0.725 153 K HN 0.145 nan 8.250 nan 0.000 0.439 154 K N 1.877 122.265 120.400 -0.020 0.000 2.360 154 K HA 0.163 4.482 4.320 -0.000 0.000 0.235 154 K C -1.371 175.217 176.600 -0.019 0.000 1.077 154 K CA -0.229 56.053 56.287 -0.009 0.000 1.035 154 K CB 1.156 33.660 32.500 0.007 0.000 1.623 154 K HN -0.136 nan 8.250 nan 0.000 0.462 155 V N 3.708 123.601 119.914 -0.036 0.000 2.498 155 V HA 0.273 4.393 4.120 -0.000 0.000 0.279 155 V C 0.014 176.078 176.094 -0.049 0.000 1.048 155 V CA -0.281 61.983 62.300 -0.060 0.000 0.967 155 V CB 1.121 32.889 31.823 -0.090 0.000 0.988 155 V HN 0.889 nan 8.190 nan 0.000 0.473 156 T N 4.473 118.993 114.554 -0.058 0.000 2.926 156 T HA 0.350 4.700 4.350 -0.000 0.000 0.307 156 T C 1.304 175.957 174.700 -0.079 0.000 1.059 156 T CA 0.088 62.161 62.100 -0.046 0.000 1.122 156 T CB 1.270 70.116 68.868 -0.037 0.000 0.972 156 T HN 1.136 nan 8.240 nan 0.000 0.545 157 A N 1.159 123.929 122.820 -0.084 0.000 1.972 157 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 157 A C 2.426 179.943 177.584 -0.112 0.000 1.169 157 A CA 1.783 53.651 52.037 -0.282 0.000 0.635 157 A CB -1.038 17.840 19.000 -0.203 0.000 0.810 157 A HN 1.015 nan 8.150 nan 0.000 0.446 158 Q N -0.248 119.495 119.800 -0.095 0.000 2.061 158 Q HA -0.281 4.059 4.340 -0.000 0.000 0.204 158 Q C 2.077 178.076 176.000 -0.002 0.000 0.984 158 Q CA 2.127 57.737 55.803 -0.322 0.000 0.846 158 Q CB -0.252 28.082 28.738 -0.674 0.000 0.902 158 Q HN 0.796 nan 8.270 nan 0.000 0.421 159 E N -0.155 120.044 120.200 -0.001 0.000 2.118 159 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 159 E C 2.027 178.666 176.600 0.065 0.000 0.992 159 E CA 1.139 57.507 56.400 -0.053 0.000 0.804 159 E CB -0.072 29.351 29.700 -0.461 0.000 0.741 159 E HN 0.475 nan 8.360 nan 0.000 0.458 160 L N 0.522 121.807 121.223 0.102 0.000 2.095 160 L HA -0.112 4.227 4.340 -0.000 0.000 0.204 160 L C 2.450 179.564 176.870 0.406 0.000 1.080 160 L CA 0.934 55.914 54.840 0.233 0.000 0.759 160 L CB -0.410 41.813 42.059 0.273 0.000 0.914 160 L HN 0.163 nan 8.230 nan 0.000 0.439 161 D N -0.183 120.532 120.400 0.526 0.000 2.104 161 D HA -0.274 4.366 4.640 -0.000 0.000 0.194 161 D C 2.039 178.627 176.300 0.478 0.000 0.994 161 D CA 1.426 55.794 54.000 0.614 0.000 0.830 161 D CB -0.075 41.185 40.800 0.768 0.000 0.959 161 D HN 0.312 nan 8.370 nan 0.000 0.452 162 Y N 0.482 121.063 120.300 0.469 0.000 2.145 162 Y HA -0.188 4.362 4.550 -0.000 0.000 0.286 162 Y C 2.031 178.197 175.900 0.444 0.000 1.145 162 Y CA 1.293 59.739 58.100 0.577 0.000 1.148 162 Y CB -0.480 38.279 38.460 0.498 0.000 0.981 162 Y HN -0.054 nan 8.280 nan 0.000 0.507 163 L N 0.105 121.539 121.223 0.351 0.000 2.042 163 L HA -0.221 4.118 4.340 -0.000 0.000 0.210 163 L C 2.447 179.459 176.870 0.236 0.000 1.076 163 L CA 2.384 57.375 54.840 0.252 0.000 0.749 163 L CB -1.513 40.706 42.059 0.267 0.000 0.893 163 L HN 0.291 nan 8.230 nan 0.000 0.432 164 T N -1.093 113.614 114.554 0.255 0.000 2.732 164 T HA -0.115 4.235 4.350 -0.000 0.000 0.261 164 T C 2.016 176.824 174.700 0.181 0.000 1.040 164 T CA 1.013 63.286 62.100 0.287 0.000 1.145 164 T CB -0.119 68.869 68.868 0.200 0.000 0.866 164 T HN 0.262 nan 8.240 nan 0.000 0.427 165 R N 0.156 120.693 120.500 0.063 0.000 2.105 165 R HA -0.134 4.206 4.340 -0.000 0.000 0.239 165 R C 2.407 178.700 176.300 -0.012 0.000 1.135 165 R CA 1.511 57.566 56.100 -0.075 0.000 0.967 165 R CB -0.549 29.546 30.300 -0.343 0.000 0.861 165 R HN 0.471 nan 8.270 nan 0.000 0.442 166 H N 0.298 119.309 119.070 -0.098 0.000 2.319 166 H HA -0.231 4.325 4.556 -0.000 0.000 0.297 166 H C 1.829 177.099 175.328 -0.096 0.000 1.097 166 H CA 1.999 57.973 56.048 -0.124 0.000 1.285 166 H CB -0.471 29.107 29.762 -0.307 0.000 1.368 166 H HN 0.260 nan 8.280 nan 0.000 0.495 167 Y N 0.452 120.566 120.300 -0.310 0.000 2.145 167 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 167 Y C 2.396 178.021 175.900 -0.458 0.000 1.145 167 Y CA 1.889 59.680 58.100 -0.515 0.000 1.148 167 Y CB -0.497 37.447 38.460 -0.860 0.000 0.981 167 Y HN 0.224 nan 8.280 nan 0.000 0.507 168 L N -1.221 119.923 121.223 -0.132 0.000 2.079 168 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 168 L C 2.331 179.082 176.870 -0.198 0.000 1.081 168 L CA 1.175 55.931 54.840 -0.140 0.000 0.752 168 L CB -0.805 41.168 42.059 -0.144 0.000 0.896 168 L HN 0.136 nan 8.230 nan 0.000 0.433 169 V N 0.076 119.874 119.914 -0.193 0.000 2.295 169 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 169 V C 2.441 178.449 176.094 -0.142 0.000 1.049 169 V CA 1.803 64.033 62.300 -0.118 0.000 1.024 169 V CB -0.528 31.315 31.823 0.034 0.000 0.648 169 V HN 0.477 nan 8.190 nan 0.000 0.447 170 K N 0.085 120.323 120.400 -0.271 0.000 2.167 170 K HA -0.023 4.296 4.320 -0.000 0.000 0.203 170 K C 1.650 178.074 176.600 -0.293 0.000 1.052 170 K CA 1.190 57.307 56.287 -0.282 0.000 0.956 170 K CB -0.194 32.067 32.500 -0.398 0.000 0.735 170 K HN 0.475 nan 8.250 nan 0.000 0.451 171 N N 0.302 118.762 118.700 -0.400 0.000 2.454 171 N HA 0.012 4.752 4.740 -0.000 0.000 0.177 171 N C 1.068 176.479 175.510 -0.164 0.000 1.049 171 N CA 0.509 53.353 53.050 -0.344 0.000 0.887 171 N CB 0.460 38.584 38.487 -0.604 0.000 1.095 171 N HN 0.001 nan 8.380 nan 0.000 0.446 172 K N 1.007 121.338 120.400 -0.116 0.000 2.387 172 K HA 0.160 4.479 4.320 -0.000 0.000 0.203 172 K C -0.142 176.499 176.600 0.069 0.000 1.030 172 K CA -0.115 56.181 56.287 0.015 0.000 1.099 172 K CB 0.717 33.258 32.500 0.068 0.000 0.863 172 K HN -0.135 nan 8.250 nan 0.000 0.529 173 K N 0.782 121.180 120.400 -0.003 0.000 3.077 173 K HA -0.205 4.115 4.320 -0.000 0.000 0.264 173 K C 1.047 177.688 176.600 0.068 0.000 1.008 173 K CA 0.224 56.524 56.287 0.022 0.000 0.740 173 K CB -2.275 30.233 32.500 0.013 0.000 1.273 173 K HN 0.169 nan 8.250 nan 0.000 0.477 174 L N -0.295 120.925 121.223 -0.006 0.000 1.997 174 L HA -0.180 4.160 4.340 -0.000 0.000 0.216 174 L C 0.518 177.271 176.870 -0.195 0.000 1.074 174 L CA 1.958 56.700 54.840 -0.163 0.000 0.763 174 L CB -0.095 41.620 42.059 -0.572 0.000 0.890 174 L HN 0.291 nan 8.230 nan 0.000 0.434 175 Y N -0.452 119.906 120.300 0.097 0.000 2.409 175 Y HA 0.607 5.157 4.550 -0.000 0.000 0.343 175 Y C 0.179 176.122 175.900 0.072 0.000 0.973 175 Y CA -1.529 56.614 58.100 0.071 0.000 1.064 175 Y CB 1.258 39.751 38.460 0.056 0.000 1.207 175 Y HN 0.138 nan 8.280 nan 0.000 0.452 176 E N 1.131 121.471 120.200 0.232 0.000 2.370 176 E HA 0.252 4.602 4.350 -0.000 0.000 0.259 176 E C 0.067 176.764 176.600 0.161 0.000 0.947 176 E CA -0.858 55.649 56.400 0.179 0.000 0.809 176 E CB 1.580 31.365 29.700 0.142 0.000 1.300 176 E HN 0.498 nan 8.360 nan 0.000 0.419 177 F N 2.307 122.301 119.950 0.073 0.000 2.065 177 F HA -0.289 4.238 4.527 -0.000 0.000 0.298 177 F C 1.488 177.323 175.800 0.057 0.000 1.112 177 F CA 2.630 60.664 58.000 0.058 0.000 1.212 177 F CB -0.056 38.968 39.000 0.039 0.000 0.975 177 F HN 0.464 nan 8.300 nan 0.000 0.476 178 N N -1.491 117.195 118.700 -0.024 0.000 2.439 178 N HA 0.133 4.873 4.740 -0.000 0.000 0.176 178 N C 0.369 175.875 175.510 -0.008 0.000 1.029 178 N CA 0.612 53.605 53.050 -0.094 0.000 0.886 178 N CB -0.134 38.393 38.487 0.068 0.000 1.057 178 N HN 0.386 nan 8.380 nan 0.000 0.437 179 N N -1.802 116.937 118.700 0.065 0.000 3.662 179 N HA 0.471 5.211 4.740 -0.000 0.000 0.343 179 N C -1.987 173.604 175.510 0.135 0.000 1.583 179 N CA -0.579 52.536 53.050 0.108 0.000 0.710 179 N CB 1.236 39.776 38.487 0.089 0.000 2.746 179 N HN 0.013 nan 8.380 nan 0.000 0.577 180 S N -1.402 114.376 115.700 0.129 0.000 2.579 180 S HA 0.584 5.054 4.470 -0.000 0.000 0.272 180 S C -2.512 172.096 174.600 0.014 0.000 1.141 180 S CA -1.310 56.968 58.200 0.129 0.000 0.843 180 S CB 1.677 65.023 63.200 0.242 0.000 1.122 180 S HN 0.356 nan 8.310 nan 0.000 0.468 181 P HA 0.174 nan 4.420 nan 0.000 0.241 181 P C -1.004 175.953 177.300 -0.572 0.000 1.191 181 P CA 0.716 63.583 63.100 -0.389 0.000 0.771 181 P CB -0.071 31.273 31.700 -0.593 0.000 0.929 182 Y N -1.107 119.209 120.300 0.028 0.000 2.387 182 Y HA 0.289 4.839 4.550 -0.000 0.000 0.336 182 Y C 1.705 177.641 175.900 0.060 0.000 1.067 182 Y CA -0.732 57.388 58.100 0.033 0.000 1.114 182 Y CB 1.140 39.609 38.460 0.015 0.000 1.208 182 Y HN -0.283 nan 8.280 nan 0.000 0.458 183 E N 1.211 121.527 120.200 0.194 0.000 2.042 183 E HA -0.007 4.343 4.350 -0.000 0.000 0.189 183 E C 0.139 176.845 176.600 0.176 0.000 0.974 183 E CA 1.282 57.773 56.400 0.151 0.000 0.806 183 E CB 0.159 29.926 29.700 0.112 0.000 0.769 183 E HN 0.714 nan 8.360 nan 0.000 0.451 184 T N -2.901 111.762 114.554 0.181 0.000 2.901 184 T HA 0.815 5.165 4.350 -0.000 0.000 0.293 184 T C -0.042 174.752 174.700 0.156 0.000 1.084 184 T CA -0.560 61.644 62.100 0.173 0.000 1.008 184 T CB 1.930 70.885 68.868 0.144 0.000 1.170 184 T HN 0.212 nan 8.240 nan 0.000 0.509 185 G N 0.768 109.669 108.800 0.167 0.000 2.691 185 G HA2 0.582 4.542 3.960 -0.000 0.000 0.298 185 G HA3 0.582 4.542 3.960 -0.000 0.000 0.298 185 G C -1.856 173.171 174.900 0.211 0.000 1.471 185 G CA -0.934 44.219 45.100 0.088 0.000 0.912 185 G HN 1.313 nan 8.290 nan 0.000 0.553 186 Y N 0.209 120.544 120.300 0.059 0.000 2.519 186 Y HA 0.777 5.326 4.550 -0.000 0.000 0.336 186 Y C -1.290 174.662 175.900 0.088 0.000 1.089 186 Y CA -1.728 56.441 58.100 0.115 0.000 1.025 186 Y CB 1.627 40.094 38.460 0.011 0.000 1.318 186 Y HN 0.645 nan 8.280 nan 0.000 0.452 187 I N 4.313 125.008 120.570 0.208 0.000 2.321 187 I HA 0.424 4.593 4.170 -0.000 0.000 0.291 187 I C -0.924 175.119 176.117 -0.124 0.000 0.998 187 I CA -0.822 60.427 61.300 -0.084 0.000 1.227 187 I CB 0.948 38.842 38.000 -0.176 0.000 1.368 187 I HN 0.830 nan 8.210 nan 0.000 0.466 188 K N 7.495 127.780 120.400 -0.192 0.000 2.263 188 K HA 0.375 4.695 4.320 -0.000 0.000 0.272 188 K C -1.654 174.680 176.600 -0.444 0.000 1.033 188 K CA -0.506 55.703 56.287 -0.132 0.000 0.884 188 K CB 0.738 33.327 32.500 0.148 0.000 1.107 188 K HN 0.425 nan 8.250 nan 0.000 0.460 189 F N 5.923 125.618 119.950 -0.425 0.000 2.361 189 F HA 0.389 4.916 4.527 -0.000 0.000 0.364 189 F C 0.094 175.671 175.800 -0.372 0.000 1.120 189 F CA -0.612 57.044 58.000 -0.572 0.000 1.102 189 F CB 0.749 38.991 39.000 -1.263 0.000 1.183 189 F HN 0.238 nan 8.300 nan 0.000 0.476 190 I N 3.755 124.346 120.570 0.035 0.000 2.378 190 I HA 0.282 4.452 4.170 -0.000 0.000 0.291 190 I C 0.624 176.821 176.117 0.133 0.000 0.992 190 I CA -0.454 60.905 61.300 0.099 0.000 1.154 190 I CB 1.802 39.840 38.000 0.065 0.000 1.315 190 I HN 0.624 nan 8.210 nan 0.000 0.448 191 E N 4.029 124.332 120.200 0.171 0.000 2.066 191 E HA 0.079 4.429 4.350 -0.000 0.000 0.207 191 E C 0.520 177.173 176.600 0.089 0.000 0.937 191 E CA 0.597 57.081 56.400 0.139 0.000 0.906 191 E CB 0.276 30.070 29.700 0.156 0.000 0.986 191 E HN 0.637 nan 8.360 nan 0.000 0.490 192 N N 0.061 118.810 118.700 0.081 0.000 2.604 192 N HA -0.047 4.693 4.740 -0.000 0.000 0.234 192 N C 1.561 177.104 175.510 0.055 0.000 1.064 192 N CA 0.260 53.343 53.050 0.056 0.000 1.202 192 N CB -0.077 38.437 38.487 0.045 0.000 1.575 192 N HN 0.040 nan 8.380 nan 0.000 0.619 193 E N 1.375 121.608 120.200 0.054 0.000 2.413 193 E HA 0.026 4.375 4.350 -0.000 0.000 0.203 193 E C -0.477 176.164 176.600 0.068 0.000 0.957 193 E CA -0.054 56.376 56.400 0.050 0.000 0.950 193 E CB 0.153 29.874 29.700 0.036 0.000 0.957 193 E HN 0.383 nan 8.360 nan 0.000 0.497 194 N N 1.549 120.299 118.700 0.084 0.000 2.520 194 N HA 0.059 4.799 4.740 -0.000 0.000 0.273 194 N C -0.461 175.162 175.510 0.188 0.000 1.155 194 N CA 0.001 53.120 53.050 0.115 0.000 0.967 194 N CB 1.317 39.861 38.487 0.095 0.000 1.092 194 N HN -0.038 nan 8.380 nan 0.000 0.457 195 S N -0.048 115.790 115.700 0.229 0.000 2.541 195 S HA 0.778 5.248 4.470 -0.000 0.000 0.271 195 S C -0.999 173.834 174.600 0.389 0.000 1.133 195 S CA -1.015 57.356 58.200 0.286 0.000 0.876 195 S CB 0.930 64.230 63.200 0.168 0.000 1.105 195 S HN 0.577 nan 8.310 nan 0.000 0.470 196 F N -0.515 119.497 119.950 0.103 0.000 2.601 196 F HA 0.937 5.464 4.527 -0.000 0.000 0.309 196 F C -1.023 174.813 175.800 0.060 0.000 1.089 196 F CA -1.474 56.523 58.000 -0.006 0.000 0.940 196 F CB 0.825 39.754 39.000 -0.118 0.000 1.273 196 F HN 0.909 nan 8.300 nan 0.000 0.450 197 W N 1.108 122.352 121.300 -0.094 0.000 2.975 197 W HA 0.771 5.431 4.660 -0.000 0.000 0.342 197 W C -2.638 173.824 176.519 -0.095 0.000 1.168 197 W CA -1.352 55.903 57.345 -0.150 0.000 1.141 197 W CB 1.080 30.539 29.460 -0.002 0.000 1.445 197 W HN 0.592 nan 8.180 nan 0.000 0.560 198 Y N 0.989 121.614 120.300 0.541 0.000 2.442 198 Y HA 0.202 4.751 4.550 -0.000 0.000 0.344 198 Y C -0.117 176.109 175.900 0.543 0.000 0.976 198 Y CA -1.626 56.697 58.100 0.372 0.000 1.040 198 Y CB 1.362 40.017 38.460 0.324 0.000 1.228 198 Y HN 0.279 nan 8.280 nan 0.000 0.451 199 D N 2.667 123.443 120.400 0.626 0.000 2.312 199 D HA 0.181 4.821 4.640 -0.000 0.000 0.252 199 D C 0.449 177.053 176.300 0.507 0.000 1.150 199 D CA 0.112 54.429 54.000 0.529 0.000 0.870 199 D CB 1.067 42.071 40.800 0.340 0.000 1.153 199 D HN 0.635 nan 8.370 nan 0.000 0.457 200 M N 2.370 122.236 119.600 0.443 0.000 2.541 200 M HA 0.065 4.545 4.480 -0.000 0.000 0.252 200 M C 0.346 176.866 176.300 0.366 0.000 1.125 200 M CA 0.464 56.017 55.300 0.421 0.000 1.091 200 M CB 0.238 33.011 32.600 0.287 0.000 1.420 200 M HN 0.215 nan 8.290 nan 0.000 0.486 201 M N 1.687 121.489 119.600 0.336 0.000 2.423 201 M HA 0.410 4.890 4.480 -0.000 0.000 0.335 201 M C -2.279 174.102 176.300 0.136 0.000 1.177 201 M CA -2.715 52.703 55.300 0.196 0.000 1.038 201 M CB 0.538 33.275 32.600 0.228 0.000 1.641 201 M HN -0.204 nan 8.290 nan 0.000 0.455 202 P HA 0.207 nan 4.420 nan 0.000 0.272 202 P C -0.786 176.226 177.300 -0.480 0.000 1.230 202 P CA -0.292 62.535 63.100 -0.455 0.000 0.788 202 P CB 0.480 31.440 31.700 -1.233 0.000 0.949 203 A N 3.201 125.743 122.820 -0.463 0.000 2.406 203 A HA 0.394 4.714 4.320 -0.000 0.000 0.243 203 A C -2.064 175.453 177.584 -0.113 0.000 1.082 203 A CA -1.192 50.520 52.037 -0.542 0.000 0.786 203 A CB -1.604 17.245 19.000 -0.252 0.000 1.029 203 A HN 0.423 nan 8.150 nan 0.000 0.495 204 P HA 0.454 nan 4.420 nan 0.000 0.269 204 P C 0.509 177.910 177.300 0.170 0.000 1.209 204 P CA 1.441 64.617 63.100 0.128 0.000 0.776 204 P CB 0.786 32.541 31.700 0.093 0.000 0.876 205 G N 2.006 110.916 108.800 0.183 0.000 2.346 205 G HA2 0.057 4.017 3.960 -0.000 0.000 0.294 205 G HA3 0.057 4.017 3.960 -0.000 0.000 0.294 205 G C -1.058 173.851 174.900 0.016 0.000 1.294 205 G CA -0.147 45.024 45.100 0.117 0.000 0.962 205 G HN 0.502 nan 8.290 nan 0.000 0.508 206 D N -0.346 120.039 120.400 -0.025 0.000 2.501 206 D HA 0.201 4.840 4.640 -0.000 0.000 0.224 206 D C 0.379 176.629 176.300 -0.083 0.000 1.202 206 D CA 0.225 54.131 54.000 -0.157 0.000 0.829 206 D CB 0.148 40.886 40.800 -0.104 0.000 1.023 206 D HN 0.832 nan 8.370 nan 0.000 0.499 207 K N -0.325 120.142 120.400 0.111 0.000 2.543 207 K HA 0.478 4.798 4.320 -0.000 0.000 0.255 207 K C -1.770 175.078 176.600 0.415 0.000 0.934 207 K CA -0.979 55.435 56.287 0.212 0.000 0.810 207 K CB 1.729 34.302 32.500 0.122 0.000 1.315 207 K HN -0.093 nan 8.250 nan 0.000 0.433 208 F N 2.439 122.537 119.950 0.246 0.000 2.444 208 F HA 0.315 4.841 4.527 -0.000 0.000 0.342 208 F C -0.790 175.055 175.800 0.075 0.000 1.121 208 F CA -0.768 57.305 58.000 0.122 0.000 0.997 208 F CB 1.536 40.553 39.000 0.028 0.000 1.130 208 F HN 0.632 nan 8.300 nan 0.000 0.454 209 D N 5.564 125.546 120.400 -0.696 0.000 2.412 209 D HA 0.144 4.784 4.640 -0.000 0.000 0.224 209 D C 0.561 176.301 176.300 -0.934 0.000 1.093 209 D CA 0.067 53.743 54.000 -0.539 0.000 0.850 209 D CB 1.419 42.038 40.800 -0.302 0.000 1.046 209 D HN 0.787 nan 8.370 nan 0.000 0.507 210 Q N 1.511 120.947 119.800 -0.606 0.000 2.124 210 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 210 Q C 1.804 177.525 176.000 -0.465 0.000 0.977 210 Q CA 1.070 56.644 55.803 -0.382 0.000 0.850 210 Q CB 0.051 28.800 28.738 0.018 0.000 0.901 210 Q HN 0.389 nan 8.270 nan 0.000 0.429 211 S N 0.540 115.868 115.700 -0.620 0.000 2.356 211 S HA -0.169 4.301 4.470 -0.000 0.000 0.223 211 S C 1.712 176.035 174.600 -0.463 0.000 1.032 211 S CA 1.378 59.092 58.200 -0.809 0.000 1.005 211 S CB 0.086 62.953 63.200 -0.555 0.000 0.867 211 S HN 0.112 nan 8.310 nan 0.000 0.449 212 K N 0.050 120.232 120.400 -0.364 0.000 2.155 212 K HA 0.067 4.387 4.320 -0.000 0.000 0.203 212 K C 1.759 178.166 176.600 -0.322 0.000 1.052 212 K CA 1.147 57.252 56.287 -0.303 0.000 0.948 212 K CB -0.798 31.570 32.500 -0.219 0.000 0.728 212 K HN 0.589 nan 8.250 nan 0.000 0.448 213 Y N 0.465 120.506 120.300 -0.432 0.000 2.133 213 Y HA -0.163 4.387 4.550 -0.000 0.000 0.287 213 Y C 1.548 177.221 175.900 -0.378 0.000 1.134 213 Y CA 1.266 59.179 58.100 -0.312 0.000 1.133 213 Y CB -0.174 38.183 38.460 -0.172 0.000 0.987 213 Y HN -0.116 nan 8.280 nan 0.000 0.502 214 L N 0.275 121.327 121.223 -0.285 0.000 2.191 214 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 214 L C 2.528 178.951 176.870 -0.746 0.000 1.103 214 L CA 1.656 56.298 54.840 -0.330 0.000 0.769 214 L CB -1.149 40.944 42.059 0.056 0.000 0.908 214 L HN 0.411 nan 8.230 nan 0.000 0.438 215 M N -0.635 118.312 119.600 -1.088 0.000 2.426 215 M HA -0.258 4.221 4.480 -0.000 0.000 0.261 215 M C 2.039 177.917 176.300 -0.703 0.000 1.068 215 M CA 1.323 55.816 55.300 -1.344 0.000 1.066 215 M CB -0.082 32.012 32.600 -0.843 0.000 1.399 215 M HN 0.417 nan 8.290 nan 0.000 0.449 216 M N -2.058 117.129 119.600 -0.688 0.000 2.632 216 M HA -0.129 4.351 4.480 -0.000 0.000 0.256 216 M C 0.213 176.261 176.300 -0.419 0.000 1.080 216 M CA 1.391 56.335 55.300 -0.594 0.000 1.084 216 M CB -0.542 31.551 32.600 -0.846 0.000 1.439 216 M HN 0.094 nan 8.290 nan 0.000 0.509 217 Y N 1.506 121.645 120.300 -0.268 0.000 2.457 217 Y HA 0.140 4.690 4.550 -0.000 0.000 0.263 217 Y C 1.839 177.760 175.900 0.036 0.000 1.164 217 Y CA -0.300 57.749 58.100 -0.086 0.000 1.274 217 Y CB -0.854 37.599 38.460 -0.012 0.000 1.097 217 Y HN 0.530 nan 8.280 nan 0.000 0.523 218 N N 0.295 119.087 118.700 0.154 0.000 2.520 218 N HA -0.167 4.573 4.740 -0.000 0.000 0.185 218 N C 0.808 176.478 175.510 0.266 0.000 1.068 218 N CA 1.444 54.647 53.050 0.254 0.000 0.911 218 N CB -0.545 38.087 38.487 0.242 0.000 0.961 218 N HN 0.416 nan 8.380 nan 0.000 0.446 219 D N -0.695 119.814 120.400 0.182 0.000 2.348 219 D HA -0.134 4.506 4.640 -0.000 0.000 0.216 219 D C 0.253 176.665 176.300 0.188 0.000 0.970 219 D CA 0.124 54.217 54.000 0.155 0.000 0.889 219 D CB -0.787 40.062 40.800 0.082 0.000 0.912 219 D HN 0.156 nan 8.370 nan 0.000 0.524 220 N N 0.236 119.077 118.700 0.234 0.000 2.735 220 N HA -0.249 4.491 4.740 -0.000 0.000 0.248 220 N C -0.700 174.882 175.510 0.120 0.000 1.083 220 N CA 0.784 53.962 53.050 0.214 0.000 0.703 220 N CB -1.565 37.109 38.487 0.311 0.000 1.005 220 N HN 0.576 nan 8.380 nan 0.000 0.550 221 K N 0.640 121.095 120.400 0.091 0.000 2.436 221 K HA 0.113 4.433 4.320 -0.000 0.000 0.282 221 K C 0.421 177.019 176.600 -0.002 0.000 1.044 221 K CA 0.315 56.605 56.287 0.005 0.000 1.028 221 K CB 0.317 32.777 32.500 -0.066 0.000 0.919 221 K HN 0.253 nan 8.250 nan 0.000 0.474 222 M N 3.514 123.102 119.600 -0.019 0.000 2.528 222 M HA 0.413 4.893 4.480 -0.000 0.000 0.318 222 M C -0.926 175.369 176.300 -0.009 0.000 1.195 222 M CA -1.023 54.273 55.300 -0.007 0.000 1.000 222 M CB 2.012 34.619 32.600 0.011 0.000 1.615 222 M HN 0.391 nan 8.290 nan 0.000 0.469 223 V N 0.553 120.475 119.914 0.014 0.000 2.925 223 V HA 0.295 4.415 4.120 -0.000 0.000 0.311 223 V C -1.378 174.735 176.094 0.032 0.000 1.104 223 V CA -0.745 61.587 62.300 0.053 0.000 0.954 223 V CB 2.446 34.332 31.823 0.105 0.000 1.022 223 V HN 0.765 nan 8.190 nan 0.000 0.427 224 D N 2.693 123.117 120.400 0.041 0.000 2.336 224 D HA 0.127 4.766 4.640 -0.000 0.000 0.249 224 D C 1.343 177.655 176.300 0.021 0.000 1.213 224 D CA 0.571 54.585 54.000 0.023 0.000 0.870 224 D CB 1.728 42.542 40.800 0.024 0.000 1.076 224 D HN 0.701 nan 8.370 nan 0.000 0.483 225 S N 3.307 119.007 115.700 -0.001 0.000 2.493 225 S HA -0.247 4.223 4.470 -0.000 0.000 0.243 225 S C 1.437 176.035 174.600 -0.004 0.000 0.991 225 S CA 1.037 59.231 58.200 -0.010 0.000 0.957 225 S CB -0.183 62.991 63.200 -0.043 0.000 0.756 225 S HN 0.697 nan 8.310 nan 0.000 0.521 226 K N 0.464 120.865 120.400 0.002 0.000 2.335 226 K HA 0.172 4.492 4.320 -0.000 0.000 0.195 226 K C -0.107 176.502 176.600 0.014 0.000 1.058 226 K CA 0.470 56.759 56.287 0.004 0.000 0.988 226 K CB 0.179 32.679 32.500 0.001 0.000 0.880 226 K HN 0.141 nan 8.250 nan 0.000 0.513 227 D N 2.664 123.079 120.400 0.025 0.000 3.058 227 D HA 0.100 4.740 4.640 -0.000 0.000 0.272 227 D C -0.660 175.674 176.300 0.057 0.000 1.350 227 D CA -0.074 53.948 54.000 0.036 0.000 0.863 227 D CB 1.305 42.128 40.800 0.039 0.000 1.064 227 D HN 0.147 nan 8.370 nan 0.000 0.488 228 V N -1.421 118.524 119.914 0.052 0.000 2.525 228 V HA 0.523 4.643 4.120 -0.000 0.000 0.299 228 V C -0.597 175.526 176.094 0.048 0.000 1.034 228 V CA -1.117 61.228 62.300 0.076 0.000 0.863 228 V CB 2.058 33.944 31.823 0.105 0.000 0.999 228 V HN 0.025 nan 8.190 nan 0.000 0.423 229 K N 5.356 125.781 120.400 0.042 0.000 2.358 229 K HA 0.792 5.111 4.320 -0.000 0.000 0.260 229 K C -1.171 175.410 176.600 -0.030 0.000 0.956 229 K CA -0.684 55.601 56.287 -0.004 0.000 0.834 229 K CB 2.374 34.874 32.500 0.000 0.000 1.102 229 K HN 0.698 nan 8.250 nan 0.000 0.431 230 I N 2.384 122.897 120.570 -0.095 0.000 2.392 230 I HA 0.249 4.418 4.170 -0.000 0.000 0.295 230 I C -0.393 175.577 176.117 -0.245 0.000 0.985 230 I CA -0.709 60.466 61.300 -0.209 0.000 1.221 230 I CB 1.597 39.468 38.000 -0.215 0.000 1.366 230 I HN 0.636 nan 8.210 nan 0.000 0.467 231 E N 5.326 125.372 120.200 -0.256 0.000 2.263 231 E HA 0.455 4.804 4.350 -0.000 0.000 0.268 231 E C -1.471 174.933 176.600 -0.327 0.000 0.884 231 E CA -0.676 55.593 56.400 -0.219 0.000 0.766 231 E CB 3.080 32.766 29.700 -0.023 0.000 1.196 231 E HN 0.229 nan 8.360 nan 0.000 0.416 232 V N 3.562 123.235 119.914 -0.402 0.000 2.370 232 V HA 0.299 4.419 4.120 -0.000 0.000 0.283 232 V C -1.121 174.680 176.094 -0.489 0.000 1.023 232 V CA -0.701 61.365 62.300 -0.389 0.000 0.857 232 V CB 0.248 31.896 31.823 -0.293 0.000 0.985 232 V HN 0.584 nan 8.190 nan 0.000 0.443 233 Y N 5.550 125.551 120.300 -0.499 0.000 2.342 233 Y HA 0.696 5.245 4.550 -0.000 0.000 0.338 233 Y C -0.014 175.654 175.900 -0.388 0.000 0.965 233 Y CA -0.570 57.243 58.100 -0.477 0.000 1.159 233 Y CB 1.332 39.290 38.460 -0.838 0.000 1.157 233 Y HN 0.436 nan 8.280 nan 0.000 0.486 234 L N 2.958 124.124 121.223 -0.095 0.000 2.354 234 L HA 0.699 5.039 4.340 -0.000 0.000 0.269 234 L C -0.378 176.548 176.870 0.093 0.000 1.005 234 L CA -0.810 53.986 54.840 -0.074 0.000 0.819 234 L CB 2.400 44.251 42.059 -0.347 0.000 1.311 234 L HN 0.469 nan 8.230 nan 0.000 0.423 235 T N 0.129 114.783 114.554 0.166 0.000 2.797 235 T HA 0.440 4.790 4.350 -0.000 0.000 0.279 235 T C 0.147 174.986 174.700 0.232 0.000 0.991 235 T CA -0.617 61.584 62.100 0.168 0.000 0.979 235 T CB 1.593 70.535 68.868 0.123 0.000 0.943 235 T HN 0.726 nan 8.240 nan 0.000 0.444 236 T N 1.031 115.683 114.554 0.165 0.000 2.816 236 T HA 0.441 4.791 4.350 -0.000 0.000 0.282 236 T C -0.039 174.673 174.700 0.020 0.000 0.993 236 T CA -1.056 61.084 62.100 0.066 0.000 0.994 236 T CB 0.488 69.364 68.868 0.013 0.000 1.025 236 T HN 0.165 nan 8.240 nan 0.000 0.529 237 K N 1.734 122.108 120.400 -0.044 0.000 2.312 237 K HA 0.187 4.507 4.320 -0.000 0.000 0.287 237 K C 0.049 176.641 176.600 -0.014 0.000 1.062 237 K CA -0.229 56.046 56.287 -0.021 0.000 0.934 237 K CB 0.972 33.446 32.500 -0.044 0.000 1.027 237 K HN 0.608 nan 8.250 nan 0.000 0.478 238 K N 3.294 123.697 120.400 0.004 0.000 2.081 238 K HA 0.008 4.328 4.320 -0.000 0.000 0.230 238 K C 0.562 177.161 176.600 -0.000 0.000 1.199 238 K CA 0.098 56.388 56.287 0.005 0.000 1.130 238 K CB 0.220 32.727 32.500 0.013 0.000 1.386 238 K HN 0.368 nan 8.250 nan 0.000 0.280 239 K N 0.000 120.395 120.400 -0.008 0.000 2.780 239 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 239 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 239 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 239 K HN 0.000 nan 8.250 nan 0.000 0.543