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 1otk_1_B DATA FIRST_RESID 1 DATA SEQUENCE HGNQLTAYTL RLGDNCLVLS QRLGEWCGHA PELEIDLALA NIGLDLLGQA DATA SEQUENCE RNFLSYAAEL AGEGDEDTLA FTRDERQFSN LLLVEQPNGN FADTIARQYF DATA SEQUENCE IDAWHVALFT RLMESRDPQL AAISAKAIKE ARYHLRFSRG WLERLGNGTD DATA SEQUENCE VSGQKMQQAI NKLWRFTAEL FDADEIDIAL SEEGIAVDPR TLRAAWEAEV DATA SEQUENCE FAGINEATLN VPQEQAYRTG GKKGLHTEHL GPMLAEMQYL QRVL 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.320 175.328 -0.013 0.000 0.993 1 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 1 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 2 G N 1.608 110.506 108.800 0.162 0.000 2.408 2 G HA2 -0.236 3.752 3.960 0.047 0.000 0.217 2 G HA3 -0.236 3.752 3.960 0.047 0.000 0.217 2 G C 1.413 176.303 174.900 -0.017 0.000 1.150 2 G CA 0.949 46.105 45.100 0.093 0.000 0.776 2 G HN 0.342 nan 8.290 nan 0.000 0.542 3 N N 0.593 119.279 118.700 -0.024 0.000 2.142 3 N HA -0.062 4.706 4.740 0.047 0.000 0.186 3 N C 2.377 177.848 175.510 -0.065 0.000 1.023 3 N CA 0.927 53.954 53.050 -0.039 0.000 0.852 3 N CB -0.374 38.098 38.487 -0.024 0.000 0.998 3 N HN 0.471 nan 8.380 nan 0.000 0.424 4 Q N 0.011 119.746 119.800 -0.109 0.000 2.050 4 Q HA -0.098 4.270 4.340 0.047 0.000 0.202 4 Q C 1.962 177.893 176.000 -0.115 0.000 0.980 4 Q CA 0.891 56.616 55.803 -0.130 0.000 0.840 4 Q CB -0.218 28.391 28.738 -0.216 0.000 0.898 4 Q HN 0.222 nan 8.270 nan 0.000 0.424 5 L N 0.506 121.618 121.223 -0.185 0.000 2.046 5 L HA -0.150 4.218 4.340 0.047 0.000 0.208 5 L C 2.123 178.978 176.870 -0.024 0.000 1.077 5 L CA 1.880 56.669 54.840 -0.085 0.000 0.747 5 L CB -0.711 41.301 42.059 -0.078 0.000 0.896 5 L HN 0.122 nan 8.230 nan 0.000 0.432 6 T N -0.100 114.410 114.554 -0.074 0.000 2.684 6 T HA -0.196 4.182 4.350 0.047 0.000 0.267 6 T C 1.910 176.580 174.700 -0.049 0.000 1.036 6 T CA 1.512 63.559 62.100 -0.089 0.000 1.148 6 T CB -0.619 68.198 68.868 -0.084 0.000 0.863 6 T HN 0.527 nan 8.240 nan 0.000 0.436 7 A N 0.417 123.219 122.820 -0.029 0.000 1.902 7 A HA -0.109 4.239 4.320 0.047 0.000 0.217 7 A C 2.116 179.702 177.584 0.003 0.000 1.181 7 A CA 1.642 53.666 52.037 -0.022 0.000 0.623 7 A CB -1.036 17.956 19.000 -0.013 0.000 0.818 7 A HN 0.590 nan 8.150 nan 0.000 0.443 8 Y N 1.235 121.490 120.300 -0.076 0.000 2.145 8 Y HA -0.187 4.390 4.550 0.045 0.000 0.286 8 Y C 2.690 178.550 175.900 -0.066 0.000 1.145 8 Y CA 2.359 60.422 58.100 -0.061 0.000 1.148 8 Y CB -0.721 37.710 38.460 -0.048 0.000 0.981 8 Y HN 0.313 nan 8.280 nan 0.000 0.507 9 T N 1.018 115.585 114.554 0.021 0.000 2.746 9 T HA -0.198 4.180 4.350 0.047 0.000 0.267 9 T C 1.796 176.422 174.700 -0.122 0.000 1.039 9 T CA 1.510 63.608 62.100 -0.004 0.000 1.142 9 T CB -0.647 68.307 68.868 0.143 0.000 0.866 9 T HN 0.272 nan 8.240 nan 0.000 0.444 10 L N 2.161 123.322 121.223 -0.104 0.000 2.056 10 L HA -0.057 4.311 4.340 0.047 0.000 0.207 10 L C 2.570 179.328 176.870 -0.188 0.000 1.078 10 L CA 1.638 56.402 54.840 -0.126 0.000 0.749 10 L CB -0.508 41.474 42.059 -0.128 0.000 0.901 10 L HN 0.261 nan 8.230 nan 0.000 0.433 11 R N -0.826 119.550 120.500 -0.207 0.000 2.096 11 R HA -0.141 4.227 4.340 0.047 0.000 0.235 11 R C 2.124 178.281 176.300 -0.238 0.000 1.127 11 R CA 1.738 57.723 56.100 -0.193 0.000 0.968 11 R CB -1.042 29.160 30.300 -0.164 0.000 0.861 11 R HN 0.376 nan 8.270 nan 0.000 0.440 12 L N 0.957 121.920 121.223 -0.433 0.000 2.093 12 L HA -0.018 4.350 4.340 0.047 0.000 0.208 12 L C 2.705 179.317 176.870 -0.429 0.000 1.085 12 L CA 1.382 55.884 54.840 -0.563 0.000 0.755 12 L CB -0.724 40.621 42.059 -1.189 0.000 0.904 12 L HN 0.505 nan 8.230 nan 0.000 0.435 13 G N -0.585 108.020 108.800 -0.325 0.000 2.403 13 G HA2 -0.216 3.772 3.960 0.047 0.000 0.216 13 G HA3 -0.216 3.772 3.960 0.047 0.000 0.216 13 G C 1.117 176.037 174.900 0.034 0.000 1.154 13 G CA 0.538 45.664 45.100 0.044 0.000 0.784 13 G HN 0.266 nan 8.290 nan 0.000 0.538 14 D N 0.922 121.289 120.400 -0.056 0.000 2.144 14 D HA -0.088 4.580 4.640 0.047 0.000 0.199 14 D C 2.337 178.693 176.300 0.094 0.000 0.984 14 D CA 0.599 54.592 54.000 -0.011 0.000 0.834 14 D CB -0.163 40.580 40.800 -0.096 0.000 0.955 14 D HN 0.125 nan 8.370 nan 0.000 0.465 15 N N 0.237 118.976 118.700 0.065 0.000 2.069 15 N HA -0.124 4.644 4.740 0.047 0.000 0.191 15 N C 2.008 177.625 175.510 0.178 0.000 1.031 15 N CA 0.775 53.886 53.050 0.101 0.000 0.852 15 N CB -0.739 37.822 38.487 0.122 0.000 1.018 15 N HN 0.250 nan 8.380 nan 0.000 0.423 16 C N 0.607 120.043 119.300 0.227 0.000 2.453 16 C HA 0.008 4.496 4.460 0.047 0.000 0.277 16 C C 2.771 177.874 174.990 0.188 0.000 1.262 16 C CA -0.098 59.076 59.018 0.259 0.000 1.718 16 C CB -1.213 26.703 27.740 0.293 0.000 2.031 16 C HN 0.384 nan 8.230 nan 0.000 0.480 17 L N 1.169 122.489 121.223 0.162 0.000 2.012 17 L HA -0.100 4.267 4.340 0.047 0.000 0.210 17 L C 2.500 179.451 176.870 0.135 0.000 1.073 17 L CA 1.976 56.900 54.840 0.141 0.000 0.748 17 L CB -0.782 41.362 42.059 0.141 0.000 0.891 17 L HN 0.210 nan 8.230 nan 0.000 0.431 18 V N -0.613 119.387 119.914 0.144 0.000 2.295 18 V HA -0.260 3.888 4.120 0.047 0.000 0.246 18 V C 2.483 178.618 176.094 0.068 0.000 1.049 18 V CA 1.701 64.050 62.300 0.081 0.000 1.024 18 V CB -0.742 31.117 31.823 0.060 0.000 0.648 18 V HN 0.492 nan 8.190 nan 0.000 0.447 19 L N 0.147 121.425 121.223 0.092 0.000 2.083 19 L HA -0.121 4.247 4.340 0.047 0.000 0.209 19 L C 2.641 179.572 176.870 0.102 0.000 1.083 19 L CA 2.277 57.174 54.840 0.094 0.000 0.752 19 L CB -0.852 41.283 42.059 0.127 0.000 0.899 19 L HN 0.344 nan 8.230 nan 0.000 0.433 20 S N -1.136 114.630 115.700 0.111 0.000 2.370 20 S HA -0.298 4.200 4.470 0.047 0.000 0.226 20 S C 2.034 176.691 174.600 0.095 0.000 1.033 20 S CA 1.642 59.902 58.200 0.100 0.000 1.011 20 S CB -0.317 62.947 63.200 0.107 0.000 0.852 20 S HN 0.674 nan 8.310 nan 0.000 0.457 21 Q N 1.068 120.921 119.800 0.090 0.000 2.084 21 Q HA -0.023 4.345 4.340 0.047 0.000 0.202 21 Q C 2.215 178.262 176.000 0.078 0.000 0.978 21 Q CA 1.572 57.423 55.803 0.080 0.000 0.844 21 Q CB -0.338 28.436 28.738 0.059 0.000 0.898 21 Q HN 0.304 nan 8.270 nan 0.000 0.426 22 R N -0.030 120.516 120.500 0.077 0.000 2.073 22 R HA -0.039 4.329 4.340 0.047 0.000 0.234 22 R C 2.359 178.773 176.300 0.189 0.000 1.134 22 R CA 1.333 57.488 56.100 0.092 0.000 0.952 22 R CB -0.942 29.407 30.300 0.082 0.000 0.850 22 R HN 0.395 nan 8.270 nan 0.000 0.433 23 L N -0.495 120.846 121.223 0.197 0.000 2.131 23 L HA -0.089 4.279 4.340 0.047 0.000 0.210 23 L C 2.411 179.420 176.870 0.232 0.000 1.092 23 L CA 1.392 56.380 54.840 0.247 0.000 0.759 23 L CB -0.825 41.300 42.059 0.111 0.000 0.903 23 L HN 0.308 nan 8.230 nan 0.000 0.435 24 G N -0.318 108.573 108.800 0.152 0.000 2.448 24 G HA2 -0.210 3.778 3.960 0.047 0.000 0.219 24 G HA3 -0.210 3.778 3.960 0.047 0.000 0.219 24 G C 1.360 176.343 174.900 0.137 0.000 1.127 24 G CA 0.314 45.488 45.100 0.123 0.000 0.766 24 G HN 0.444 nan 8.290 nan 0.000 0.552 25 E N -0.810 119.469 120.200 0.131 0.000 2.418 25 E HA -0.073 4.305 4.350 0.047 0.000 0.197 25 E C 1.819 178.492 176.600 0.121 0.000 1.026 25 E CA 0.150 56.598 56.400 0.080 0.000 0.862 25 E CB -0.101 29.589 29.700 -0.018 0.000 0.799 25 E HN 0.717 nan 8.360 nan 0.000 0.518 26 W N 0.648 122.008 121.300 0.101 0.000 2.658 26 W HA 0.041 4.730 4.660 0.048 0.000 0.263 26 W C 0.893 177.454 176.519 0.069 0.000 1.274 26 W CA -0.349 57.070 57.345 0.123 0.000 1.343 26 W CB 0.123 29.627 29.460 0.073 0.000 1.106 26 W HN -0.064 nan 8.180 nan 0.000 0.615 27 C N 1.882 121.318 119.300 0.226 0.000 2.409 27 C HA 0.243 4.731 4.460 0.047 0.000 0.398 27 C C 1.746 176.625 174.990 -0.186 0.000 1.507 27 C CA 1.764 60.807 59.018 0.042 0.000 1.460 27 C CB -1.220 26.532 27.740 0.019 0.000 2.472 27 C HN 0.825 nan 8.230 nan 0.000 0.614 28 G N 4.719 113.414 108.800 -0.175 0.000 2.176 28 G HA2 -0.254 3.734 3.960 0.047 0.000 0.253 28 G HA3 -0.254 3.734 3.960 0.047 0.000 0.253 28 G C 0.125 174.792 174.900 -0.387 0.000 0.979 28 G CA 0.821 45.734 45.100 -0.313 0.000 0.641 28 G HN 0.963 nan 8.290 nan 0.000 0.530 29 H N -0.019 119.125 119.070 0.124 0.000 2.923 29 H HA 0.657 5.240 4.556 0.046 0.000 0.268 29 H C 1.449 176.945 175.328 0.280 0.000 1.148 29 H CA 0.076 56.203 56.048 0.132 0.000 1.146 29 H CB 0.747 30.527 29.762 0.031 0.000 1.607 29 H HN 0.658 nan 8.280 nan 0.000 0.566 30 A N 1.500 124.502 122.820 0.304 0.000 2.366 30 A HA 0.202 4.550 4.320 0.047 0.000 0.249 30 A C -1.136 176.425 177.584 -0.039 0.000 1.084 30 A CA -1.089 51.017 52.037 0.115 0.000 0.794 30 A CB 0.254 19.180 19.000 -0.123 0.000 1.034 30 A HN 0.089 nan 8.150 nan 0.000 0.491 31 P HA -0.037 nan 4.420 nan 0.000 0.220 31 P C -0.181 177.020 177.300 -0.165 0.000 1.148 31 P CA 1.339 64.308 63.100 -0.218 0.000 0.803 31 P CB 0.208 31.656 31.700 -0.420 0.000 0.782 32 E N -2.926 117.157 120.200 -0.195 0.000 2.433 32 E HA 0.195 4.573 4.350 0.047 0.000 0.278 32 E C -0.086 176.464 176.600 -0.084 0.000 0.976 32 E CA -0.876 55.462 56.400 -0.103 0.000 0.793 32 E CB 0.975 30.632 29.700 -0.072 0.000 1.311 32 E HN -0.268 nan 8.360 nan 0.000 0.460 33 L N 1.764 122.962 121.223 -0.042 0.000 2.046 33 L HA -0.162 4.206 4.340 0.047 0.000 0.208 33 L C 2.227 179.081 176.870 -0.027 0.000 1.077 33 L CA 2.242 57.062 54.840 -0.033 0.000 0.747 33 L CB -0.458 41.590 42.059 -0.018 0.000 0.896 33 L HN 0.815 nan 8.230 nan 0.000 0.432 34 E N -0.214 119.987 120.200 0.001 0.000 2.070 34 E HA -0.279 4.099 4.350 0.047 0.000 0.197 34 E C 2.199 178.827 176.600 0.047 0.000 1.004 34 E CA 2.291 58.718 56.400 0.045 0.000 0.805 34 E CB -0.351 29.412 29.700 0.105 0.000 0.744 34 E HN 0.647 nan 8.360 nan 0.000 0.451 35 I N 1.148 121.711 120.570 -0.012 0.000 2.252 35 I HA -0.221 3.977 4.170 0.047 0.000 0.245 35 I C 2.393 178.423 176.117 -0.144 0.000 1.102 35 I CA 1.090 62.338 61.300 -0.086 0.000 1.385 35 I CB -0.366 37.345 38.000 -0.482 0.000 1.064 35 I HN 0.165 nan 8.210 nan 0.000 0.414 36 D N 1.082 121.403 120.400 -0.133 0.000 2.123 36 D HA -0.153 4.515 4.640 0.047 0.000 0.196 36 D C 2.303 178.553 176.300 -0.084 0.000 0.992 36 D CA 1.401 55.346 54.000 -0.092 0.000 0.833 36 D CB -0.055 40.712 40.800 -0.056 0.000 0.954 36 D HN 0.255 nan 8.370 nan 0.000 0.455 37 L N 0.097 121.276 121.223 -0.074 0.000 2.093 37 L HA -0.087 4.281 4.340 0.047 0.000 0.208 37 L C 2.605 179.398 176.870 -0.128 0.000 1.085 37 L CA 0.988 55.783 54.840 -0.075 0.000 0.755 37 L CB -0.373 41.657 42.059 -0.048 0.000 0.904 37 L HN -0.035 nan 8.230 nan 0.000 0.435 38 A N 0.399 123.110 122.820 -0.182 0.000 1.877 38 A HA -0.157 4.191 4.320 0.047 0.000 0.216 38 A C 2.251 179.558 177.584 -0.460 0.000 1.186 38 A CA 1.387 53.192 52.037 -0.386 0.000 0.620 38 A CB -0.740 17.885 19.000 -0.624 0.000 0.822 38 A HN 0.333 nan 8.150 nan 0.000 0.443 39 L N -0.790 120.206 121.223 -0.379 0.000 2.083 39 L HA -0.214 4.154 4.340 0.047 0.000 0.209 39 L C 3.077 179.854 176.870 -0.156 0.000 1.083 39 L CA 1.098 55.771 54.840 -0.278 0.000 0.752 39 L CB -0.594 41.329 42.059 -0.227 0.000 0.899 39 L HN 0.462 nan 8.230 nan 0.000 0.433 40 A N -0.095 122.660 122.820 -0.109 0.000 1.930 40 A HA -0.190 4.158 4.320 0.047 0.000 0.217 40 A C 2.087 179.633 177.584 -0.064 0.000 1.175 40 A CA 1.604 53.610 52.037 -0.053 0.000 0.627 40 A CB -0.482 18.497 19.000 -0.035 0.000 0.815 40 A HN 0.402 nan 8.150 nan 0.000 0.443 41 N N 0.134 118.773 118.700 -0.102 0.000 2.142 41 N HA -0.075 4.693 4.740 0.047 0.000 0.186 41 N C 1.674 177.142 175.510 -0.071 0.000 1.023 41 N CA 1.456 54.460 53.050 -0.077 0.000 0.852 41 N CB -0.343 38.084 38.487 -0.100 0.000 0.998 41 N HN 0.569 nan 8.380 nan 0.000 0.424 42 I N 0.399 120.864 120.570 -0.175 0.000 2.252 42 I HA -0.150 4.048 4.170 0.047 0.000 0.245 42 I C 2.425 178.452 176.117 -0.151 0.000 1.102 42 I CA 1.141 62.257 61.300 -0.305 0.000 1.385 42 I CB -0.643 37.072 38.000 -0.475 0.000 1.064 42 I HN 0.122 nan 8.210 nan 0.000 0.414 43 G N 1.101 109.853 108.800 -0.079 0.000 2.442 43 G HA2 -0.207 3.780 3.960 0.047 0.000 0.219 43 G HA3 -0.207 3.780 3.960 0.047 0.000 0.219 43 G C 1.732 176.651 174.900 0.031 0.000 1.141 43 G CA 0.552 45.653 45.100 0.001 0.000 0.763 43 G HN 0.265 nan 8.290 nan 0.000 0.554 44 L N 0.160 121.396 121.223 0.021 0.000 2.093 44 L HA -0.033 4.335 4.340 0.047 0.000 0.208 44 L C 2.527 179.433 176.870 0.061 0.000 1.085 44 L CA 0.987 55.850 54.840 0.039 0.000 0.755 44 L CB -0.305 41.768 42.059 0.024 0.000 0.904 44 L HN 0.096 nan 8.230 nan 0.000 0.435 45 D N 0.181 120.634 120.400 0.089 0.000 2.097 45 D HA -0.156 4.512 4.640 0.047 0.000 0.195 45 D C 2.381 178.765 176.300 0.141 0.000 0.989 45 D CA 1.176 55.262 54.000 0.143 0.000 0.827 45 D CB -0.223 40.771 40.800 0.323 0.000 0.966 45 D HN 0.205 nan 8.370 nan 0.000 0.456 46 L N 0.138 121.455 121.223 0.158 0.000 2.042 46 L HA -0.174 4.194 4.340 0.047 0.000 0.210 46 L C 2.408 179.360 176.870 0.137 0.000 1.076 46 L CA 0.498 55.442 54.840 0.174 0.000 0.749 46 L CB -0.363 41.797 42.059 0.169 0.000 0.893 46 L HN 0.087 nan 8.230 nan 0.000 0.432 47 L N 0.197 121.482 121.223 0.104 0.000 2.083 47 L HA -0.073 4.295 4.340 0.047 0.000 0.209 47 L C 2.333 179.245 176.870 0.071 0.000 1.083 47 L CA 2.028 56.922 54.840 0.090 0.000 0.752 47 L CB -0.984 41.123 42.059 0.080 0.000 0.899 47 L HN 0.133 nan 8.230 nan 0.000 0.433 48 G N -1.578 107.253 108.800 0.053 0.000 2.402 48 G HA2 -0.225 3.763 3.960 0.047 0.000 0.216 48 G HA3 -0.225 3.763 3.960 0.047 0.000 0.216 48 G C 1.386 176.278 174.900 -0.014 0.000 1.162 48 G CA 0.427 45.536 45.100 0.015 0.000 0.777 48 G HN 0.409 nan 8.290 nan 0.000 0.539 49 Q N 0.529 120.332 119.800 0.006 0.000 2.172 49 Q HA 0.095 4.463 4.340 0.047 0.000 0.200 49 Q C 2.891 178.956 176.000 0.108 0.000 0.964 49 Q CA 1.180 56.962 55.803 -0.036 0.000 0.855 49 Q CB -0.645 28.110 28.738 0.028 0.000 0.918 49 Q HN 0.448 nan 8.270 nan 0.000 0.444 50 A N 1.344 124.264 122.820 0.167 0.000 1.902 50 A HA -0.190 4.158 4.320 0.047 0.000 0.217 50 A C 2.182 179.837 177.584 0.119 0.000 1.181 50 A CA 1.242 53.394 52.037 0.191 0.000 0.623 50 A CB -0.398 18.681 19.000 0.133 0.000 0.818 50 A HN 0.233 nan 8.150 nan 0.000 0.443 51 R N -0.323 120.211 120.500 0.057 0.000 2.091 51 R HA -0.133 4.235 4.340 0.047 0.000 0.238 51 R C 1.894 178.199 176.300 0.008 0.000 1.136 51 R CA 1.504 57.621 56.100 0.029 0.000 0.959 51 R CB -0.483 29.826 30.300 0.017 0.000 0.856 51 R HN 0.540 nan 8.270 nan 0.000 0.437 52 N N 0.379 119.039 118.700 -0.066 0.000 2.084 52 N HA -0.152 4.616 4.740 0.047 0.000 0.190 52 N C 1.680 177.135 175.510 -0.092 0.000 1.030 52 N CA 1.401 54.354 53.050 -0.162 0.000 0.849 52 N CB -0.414 37.849 38.487 -0.373 0.000 1.012 52 N HN 0.097 nan 8.380 nan 0.000 0.423 53 F N 0.771 120.748 119.950 0.046 0.000 2.113 53 F HA -0.004 4.551 4.527 0.045 0.000 0.297 53 F C 2.088 177.928 175.800 0.066 0.000 1.103 53 F CA 0.389 58.438 58.000 0.082 0.000 1.248 53 F CB -0.687 38.346 39.000 0.056 0.000 0.999 53 F HN -0.063 nan 8.300 nan 0.000 0.475 54 L N -0.636 120.712 121.223 0.209 0.000 2.083 54 L HA -0.179 4.189 4.340 0.047 0.000 0.209 54 L C 2.676 179.593 176.870 0.078 0.000 1.083 54 L CA 1.683 56.573 54.840 0.083 0.000 0.752 54 L CB -1.450 40.618 42.059 0.015 0.000 0.899 54 L HN 0.160 nan 8.230 nan 0.000 0.433 55 S N -1.614 114.141 115.700 0.091 0.000 2.370 55 S HA -0.275 4.223 4.470 0.047 0.000 0.226 55 S C 2.159 176.850 174.600 0.152 0.000 1.033 55 S CA 1.156 59.409 58.200 0.087 0.000 1.011 55 S CB -0.438 62.798 63.200 0.061 0.000 0.852 55 S HN 0.491 nan 8.310 nan 0.000 0.457 56 Y N 2.069 122.389 120.300 0.033 0.000 2.242 56 Y HA 0.167 4.744 4.550 0.046 0.000 0.291 56 Y C 2.412 178.347 175.900 0.058 0.000 1.137 56 Y CA 0.687 58.815 58.100 0.048 0.000 1.181 56 Y CB -1.124 37.378 38.460 0.070 0.000 0.989 56 Y HN 0.311 nan 8.280 nan 0.000 0.527 57 A N 0.181 123.008 122.820 0.013 0.000 1.930 57 A HA -0.032 4.316 4.320 0.047 0.000 0.217 57 A C 2.465 180.005 177.584 -0.075 0.000 1.175 57 A CA 1.736 53.717 52.037 -0.094 0.000 0.627 57 A CB -1.318 17.657 19.000 -0.041 0.000 0.815 57 A HN 0.498 nan 8.150 nan 0.000 0.443 58 A N -0.434 122.374 122.820 -0.019 0.000 1.930 58 A HA -0.154 4.194 4.320 0.047 0.000 0.217 58 A C 2.025 179.604 177.584 -0.007 0.000 1.175 58 A CA 1.691 53.721 52.037 -0.011 0.000 0.627 58 A CB -0.470 18.536 19.000 0.010 0.000 0.815 58 A HN 0.663 nan 8.150 nan 0.000 0.443 59 E N -0.065 120.142 120.200 0.012 0.000 2.072 59 E HA -0.150 4.228 4.350 0.047 0.000 0.191 59 E C 1.929 178.517 176.600 -0.020 0.000 0.985 59 E CA 1.042 57.460 56.400 0.030 0.000 0.801 59 E CB -0.187 29.586 29.700 0.121 0.000 0.750 59 E HN 0.638 nan 8.360 nan 0.000 0.452 60 L N 0.341 121.495 121.223 -0.115 0.000 2.046 60 L HA -0.140 4.228 4.340 0.047 0.000 0.208 60 L C 2.648 179.476 176.870 -0.070 0.000 1.077 60 L CA 1.063 55.820 54.840 -0.139 0.000 0.747 60 L CB -0.431 41.464 42.059 -0.272 0.000 0.896 60 L HN 0.193 nan 8.230 nan 0.000 0.432 61 A N -0.386 122.396 122.820 -0.063 0.000 2.067 61 A HA 0.047 4.395 4.320 0.047 0.000 0.219 61 A C 1.894 179.467 177.584 -0.018 0.000 1.158 61 A CA 1.182 53.197 52.037 -0.037 0.000 0.661 61 A CB -0.686 18.292 19.000 -0.037 0.000 0.801 61 A HN 0.579 nan 8.150 nan 0.000 0.452 62 G N -0.790 108.003 108.800 -0.011 0.000 2.148 62 G HA2 -0.238 3.750 3.960 0.047 0.000 0.254 62 G HA3 -0.238 3.750 3.960 0.047 0.000 0.254 62 G C -0.130 174.772 174.900 0.004 0.000 0.981 62 G CA 0.796 45.897 45.100 0.001 0.000 0.670 62 G HN 1.354 nan 8.290 nan 0.000 0.528 63 E N -1.757 118.444 120.200 0.002 0.000 2.390 63 E HA 0.602 4.980 4.350 0.047 0.000 0.280 63 E C 0.562 177.166 176.600 0.007 0.000 0.992 63 E CA -0.372 56.032 56.400 0.007 0.000 0.790 63 E CB 1.379 31.082 29.700 0.006 0.000 1.248 63 E HN 1.836 nan 8.360 nan 0.000 0.447 64 G N 1.731 110.539 108.800 0.015 0.000 2.698 64 G HA2 0.003 3.991 3.960 0.047 0.000 0.233 64 G HA3 0.003 3.991 3.960 0.047 0.000 0.233 64 G C -0.755 174.158 174.900 0.022 0.000 1.352 64 G CA 0.502 45.614 45.100 0.019 0.000 0.879 64 G HN 1.199 nan 8.290 nan 0.000 0.567 65 D N -2.760 117.655 120.400 0.025 0.000 2.838 65 D HA 0.468 5.136 4.640 0.047 0.000 0.334 65 D C 1.314 177.626 176.300 0.019 0.000 1.315 65 D CA 0.324 54.342 54.000 0.028 0.000 0.917 65 D CB -0.105 40.719 40.800 0.040 0.000 1.435 65 D HN 0.663 nan 8.370 nan 0.000 0.517 66 E N 0.289 120.503 120.200 0.023 0.000 2.160 66 E HA -0.234 4.144 4.350 0.047 0.000 0.195 66 E C 0.361 176.945 176.600 -0.027 0.000 0.991 66 E CA 1.395 57.794 56.400 -0.001 0.000 0.810 66 E CB -0.355 29.355 29.700 0.017 0.000 0.742 66 E HN 0.477 nan 8.360 nan 0.000 0.466 67 D N 1.322 121.754 120.400 0.053 0.000 2.103 67 D HA -0.108 4.560 4.640 0.047 0.000 0.199 67 D C 2.267 178.650 176.300 0.138 0.000 0.978 67 D CA 2.618 56.712 54.000 0.157 0.000 0.829 67 D CB -0.465 40.496 40.800 0.269 0.000 0.981 67 D HN 0.470 nan 8.370 nan 0.000 0.464 68 T N -0.181 114.430 114.554 0.095 0.000 2.720 68 T HA -0.118 4.260 4.350 0.047 0.000 0.268 68 T C 2.388 177.104 174.700 0.027 0.000 1.037 68 T CA 0.740 62.890 62.100 0.083 0.000 1.144 68 T CB -0.705 68.196 68.868 0.054 0.000 0.864 68 T HN 0.091 nan 8.240 nan 0.000 0.444 69 L N 0.952 122.154 121.223 -0.035 0.000 2.046 69 L HA 0.029 4.397 4.340 0.047 0.000 0.208 69 L C 3.353 180.125 176.870 -0.163 0.000 1.077 69 L CA 1.344 56.123 54.840 -0.101 0.000 0.747 69 L CB -0.746 41.241 42.059 -0.120 0.000 0.896 69 L HN 0.416 nan 8.230 nan 0.000 0.432 70 A N -0.529 122.124 122.820 -0.277 0.000 1.929 70 A HA -0.123 4.225 4.320 0.047 0.000 0.216 70 A C 1.628 178.910 177.584 -0.505 0.000 1.176 70 A CA 1.411 53.145 52.037 -0.504 0.000 0.628 70 A CB -0.397 18.004 19.000 -0.998 0.000 0.816 70 A HN 0.406 nan 8.150 nan 0.000 0.444 71 F N -0.774 119.258 119.950 0.136 0.000 2.682 71 F HA 0.165 4.720 4.527 0.047 0.000 0.308 71 F C 1.686 177.547 175.800 0.101 0.000 1.093 71 F CA 0.762 58.830 58.000 0.113 0.000 1.244 71 F CB 0.127 39.169 39.000 0.070 0.000 1.052 71 F HN 0.196 nan 8.300 nan 0.000 0.573 72 T N -2.342 112.338 114.554 0.209 0.000 3.228 72 T HA 0.392 4.770 4.350 0.047 0.000 0.278 72 T C 0.381 175.162 174.700 0.135 0.000 1.014 72 T CA -0.325 61.868 62.100 0.156 0.000 0.904 72 T CB -0.057 68.882 68.868 0.117 0.000 1.110 72 T HN -0.018 nan 8.240 nan 0.000 0.541 73 R N 1.893 122.509 120.500 0.192 0.000 2.599 73 R HA 0.544 4.912 4.340 0.047 0.000 0.295 73 R C -0.928 175.524 176.300 0.253 0.000 0.963 73 R CA -0.745 55.481 56.100 0.210 0.000 0.883 73 R CB 1.480 31.902 30.300 0.204 0.000 1.171 73 R HN 0.530 nan 8.270 nan 0.000 0.450 74 D N -0.131 120.370 120.400 0.169 0.000 2.432 74 D HA -0.026 4.642 4.640 0.047 0.000 0.258 74 D C 0.977 177.355 176.300 0.131 0.000 1.146 74 D CA -0.687 53.373 54.000 0.099 0.000 1.015 74 D CB 0.667 41.504 40.800 0.061 0.000 1.107 74 D HN 0.615 nan 8.370 nan 0.000 0.529 75 E N -0.164 120.043 120.200 0.012 0.000 2.187 75 E HA -0.348 4.030 4.350 0.047 0.000 0.199 75 E C 1.561 178.280 176.600 0.199 0.000 1.004 75 E CA 0.815 57.216 56.400 0.001 0.000 0.813 75 E CB -0.191 29.478 29.700 -0.052 0.000 0.736 75 E HN 0.247 nan 8.360 nan 0.000 0.468 76 R N 0.158 120.756 120.500 0.163 0.000 2.193 76 R HA -0.061 4.307 4.340 0.047 0.000 0.229 76 R C 1.372 177.770 176.300 0.163 0.000 1.110 76 R CA 1.162 57.357 56.100 0.159 0.000 0.988 76 R CB -0.114 30.242 30.300 0.093 0.000 0.871 76 R HN 0.368 nan 8.270 nan 0.000 0.458 77 Q N -1.529 118.383 119.800 0.186 0.000 2.282 77 Q HA 0.194 4.562 4.340 0.047 0.000 0.206 77 Q C -0.515 175.559 176.000 0.125 0.000 0.878 77 Q CA -0.009 55.872 55.803 0.131 0.000 0.944 77 Q CB 0.367 29.159 28.738 0.089 0.000 1.100 77 Q HN 0.017 nan 8.270 nan 0.000 0.509 78 F N 0.597 120.582 119.950 0.059 0.000 2.384 78 F HA 0.208 4.762 4.527 0.046 0.000 0.338 78 F C 0.993 176.912 175.800 0.198 0.000 1.103 78 F CA -0.336 57.685 58.000 0.036 0.000 1.157 78 F CB 1.397 40.314 39.000 -0.138 0.000 1.167 78 F HN -0.083 nan 8.300 nan 0.000 0.529 79 S N 1.439 117.222 115.700 0.139 0.000 2.843 79 S HA 0.159 4.657 4.470 0.047 0.000 0.249 79 S C -0.223 174.442 174.600 0.108 0.000 1.047 79 S CA -0.869 57.405 58.200 0.123 0.000 1.042 79 S CB -0.851 62.341 63.200 -0.014 0.000 0.936 79 S HN 0.620 nan 8.310 nan 0.000 0.531 80 N N 1.761 120.592 118.700 0.219 0.000 2.444 80 N HA 0.250 5.018 4.740 0.047 0.000 0.255 80 N C -0.152 175.412 175.510 0.091 0.000 1.255 80 N CA -0.518 52.605 53.050 0.123 0.000 0.933 80 N CB 0.665 39.240 38.487 0.146 0.000 1.143 80 N HN 0.270 nan 8.380 nan 0.000 0.453 81 L N 0.736 121.920 121.223 -0.066 0.000 2.452 81 L HA 0.056 4.424 4.340 0.047 0.000 0.267 81 L C 1.975 178.793 176.870 -0.086 0.000 1.188 81 L CA -0.513 54.233 54.840 -0.156 0.000 0.821 81 L CB 0.440 42.276 42.059 -0.370 0.000 1.102 81 L HN 0.456 nan 8.230 nan 0.000 0.470 82 L N 1.708 122.887 121.223 -0.074 0.000 2.131 82 L HA -0.210 4.158 4.340 0.047 0.000 0.210 82 L C 2.209 178.874 176.870 -0.343 0.000 1.092 82 L CA 0.563 55.342 54.840 -0.101 0.000 0.759 82 L CB -0.398 41.679 42.059 0.030 0.000 0.903 82 L HN 0.623 nan 8.230 nan 0.000 0.435 83 L N 0.560 121.611 121.223 -0.287 0.000 2.079 83 L HA -0.167 4.201 4.340 0.047 0.000 0.210 83 L C 2.441 179.181 176.870 -0.216 0.000 1.081 83 L CA 1.969 56.639 54.840 -0.283 0.000 0.752 83 L CB -0.424 41.554 42.059 -0.134 0.000 0.896 83 L HN 0.213 nan 8.230 nan 0.000 0.433 84 V N -2.070 117.750 119.914 -0.157 0.000 3.041 84 V HA -0.072 4.076 4.120 0.047 0.000 0.260 84 V C 1.979 178.024 176.094 -0.081 0.000 1.105 84 V CA 1.286 63.536 62.300 -0.082 0.000 1.125 84 V CB -1.147 30.657 31.823 -0.032 0.000 0.730 84 V HN 0.753 nan 8.190 nan 0.000 0.479 85 E N -0.420 119.706 120.200 -0.123 0.000 2.479 85 E HA 0.062 4.440 4.350 0.047 0.000 0.193 85 E C 0.416 176.925 176.600 -0.151 0.000 1.049 85 E CA -0.455 55.882 56.400 -0.107 0.000 0.870 85 E CB -0.063 29.589 29.700 -0.079 0.000 0.944 85 E HN 0.561 nan 8.360 nan 0.000 0.492 86 Q N 2.166 121.821 119.800 -0.241 0.000 2.395 86 Q HA 0.199 4.567 4.340 0.047 0.000 0.271 86 Q C -2.178 173.663 176.000 -0.265 0.000 1.026 86 Q CA -1.972 53.638 55.803 -0.321 0.000 0.900 86 Q CB 0.158 28.698 28.738 -0.330 0.000 1.266 86 Q HN 0.107 nan 8.270 nan 0.000 0.430 87 P HA 0.013 nan 4.420 nan 0.000 0.269 87 P C 0.481 177.711 177.300 -0.117 0.000 1.215 87 P CA -0.108 62.834 63.100 -0.263 0.000 0.780 87 P CB 0.592 32.097 31.700 -0.326 0.000 0.898 88 N N 1.323 119.971 118.700 -0.087 0.000 2.166 88 N HA -0.099 4.669 4.740 0.047 0.000 0.186 88 N C 1.380 176.938 175.510 0.079 0.000 1.019 88 N CA 1.599 54.675 53.050 0.042 0.000 0.856 88 N CB -0.885 37.491 38.487 -0.185 0.000 0.993 88 N HN 0.662 nan 8.380 nan 0.000 0.426 89 G N 1.140 109.914 108.800 -0.043 0.000 2.564 89 G HA2 -0.362 3.626 3.960 0.047 0.000 0.273 89 G HA3 -0.362 3.626 3.960 0.047 0.000 0.273 89 G C 0.009 174.954 174.900 0.076 0.000 1.242 89 G CA 0.467 45.571 45.100 0.006 0.000 0.951 89 G HN 0.642 nan 8.290 nan 0.000 0.564 90 N N -0.623 118.167 118.700 0.151 0.000 2.405 90 N HA 0.525 5.293 4.740 0.047 0.000 0.269 90 N C 1.026 176.816 175.510 0.467 0.000 1.249 90 N CA 0.152 53.362 53.050 0.266 0.000 0.974 90 N CB 0.111 38.705 38.487 0.179 0.000 1.204 90 N HN 0.644 nan 8.380 nan 0.000 0.565 91 F N -0.052 120.092 119.950 0.324 0.000 2.154 91 F HA -0.090 4.467 4.527 0.050 0.000 0.301 91 F C 2.204 177.999 175.800 -0.009 0.000 1.087 91 F CA 1.716 59.757 58.000 0.069 0.000 1.274 91 F CB -0.931 37.985 39.000 -0.141 0.000 1.009 91 F HN 0.615 nan 8.300 nan 0.000 0.485 92 A N 0.048 122.836 122.820 -0.053 0.000 1.902 92 A HA -0.201 4.146 4.320 0.047 0.000 0.217 92 A C 2.056 179.567 177.584 -0.122 0.000 1.181 92 A CA 1.954 53.895 52.037 -0.159 0.000 0.623 92 A CB -1.004 17.980 19.000 -0.026 0.000 0.818 92 A HN 0.438 nan 8.150 nan 0.000 0.443 93 D N -0.662 119.740 120.400 0.003 0.000 2.117 93 D HA -0.097 4.571 4.640 0.047 0.000 0.197 93 D C 1.912 178.220 176.300 0.013 0.000 0.987 93 D CA 1.820 55.839 54.000 0.033 0.000 0.829 93 D CB -0.705 40.147 40.800 0.087 0.000 0.961 93 D HN 0.376 nan 8.370 nan 0.000 0.460 94 T N 1.212 115.800 114.554 0.056 0.000 2.821 94 T HA -0.062 4.316 4.350 0.047 0.000 0.267 94 T C 1.923 176.549 174.700 -0.124 0.000 1.046 94 T CA 0.263 62.400 62.100 0.061 0.000 1.139 94 T CB 0.089 69.086 68.868 0.214 0.000 0.871 94 T HN 0.060 nan 8.240 nan 0.000 0.454 95 I N 1.529 121.902 120.570 -0.329 0.000 2.252 95 I HA -0.044 4.154 4.170 0.047 0.000 0.245 95 I C 2.811 178.800 176.117 -0.215 0.000 1.102 95 I CA 0.844 61.934 61.300 -0.350 0.000 1.385 95 I CB -1.529 36.116 38.000 -0.591 0.000 1.064 95 I HN 0.164 nan 8.210 nan 0.000 0.414 96 A N 0.636 123.304 122.820 -0.253 0.000 1.873 96 A HA -0.224 4.124 4.320 0.047 0.000 0.215 96 A C 2.550 179.798 177.584 -0.560 0.000 1.186 96 A CA 1.597 53.362 52.037 -0.454 0.000 0.616 96 A CB -0.646 18.153 19.000 -0.336 0.000 0.823 96 A HN 0.325 nan 8.150 nan 0.000 0.442 97 R N -0.972 119.406 120.500 -0.203 0.000 2.081 97 R HA -0.219 4.149 4.340 0.047 0.000 0.235 97 R C 2.384 178.705 176.300 0.036 0.000 1.131 97 R CA 1.987 58.068 56.100 -0.031 0.000 0.960 97 R CB -0.251 30.066 30.300 0.029 0.000 0.856 97 R HN 0.527 nan 8.270 nan 0.000 0.436 98 Q N -0.508 119.316 119.800 0.041 0.000 2.046 98 Q HA -0.201 4.167 4.340 0.047 0.000 0.200 98 Q C 1.731 177.872 176.000 0.235 0.000 0.975 98 Q CA 1.789 57.677 55.803 0.141 0.000 0.836 98 Q CB -0.535 28.294 28.738 0.152 0.000 0.896 98 Q HN 0.454 nan 8.270 nan 0.000 0.428 99 Y N -0.268 120.053 120.300 0.035 0.000 2.181 99 Y HA -0.226 4.341 4.550 0.028 0.000 0.288 99 Y C 1.554 177.648 175.900 0.322 0.000 1.146 99 Y CA 1.486 59.656 58.100 0.116 0.000 1.164 99 Y CB -0.435 38.024 38.460 -0.002 0.000 0.982 99 Y HN 0.137 nan 8.280 nan 0.000 0.515 100 F N -0.602 119.465 119.950 0.195 0.000 2.102 100 F HA -0.188 4.363 4.527 0.040 0.000 0.298 100 F C 2.417 178.397 175.800 0.300 0.000 1.105 100 F CA 1.034 59.198 58.000 0.274 0.000 1.239 100 F CB -1.475 37.727 39.000 0.336 0.000 0.991 100 F HN 0.136 nan 8.300 nan 0.000 0.474 101 I N 0.249 121.021 120.570 0.336 0.000 2.353 101 I HA -0.202 3.996 4.170 0.047 0.000 0.248 101 I C 1.920 178.153 176.117 0.194 0.000 1.119 101 I CA 1.338 62.724 61.300 0.143 0.000 1.417 101 I CB -0.591 37.411 38.000 0.004 0.000 1.078 101 I HN -0.082 nan 8.210 nan 0.000 0.421 102 D N 0.761 121.332 120.400 0.286 0.000 2.117 102 D HA -0.142 4.526 4.640 0.047 0.000 0.197 102 D C 2.262 178.742 176.300 0.300 0.000 0.987 102 D CA 1.561 55.779 54.000 0.364 0.000 0.829 102 D CB -0.349 40.687 40.800 0.394 0.000 0.961 102 D HN 0.431 nan 8.370 nan 0.000 0.460 103 A N -0.033 122.906 122.820 0.198 0.000 1.933 103 A HA -0.160 4.188 4.320 0.047 0.000 0.218 103 A C 2.133 179.939 177.584 0.370 0.000 1.175 103 A CA 1.256 53.372 52.037 0.131 0.000 0.628 103 A CB -1.084 17.768 19.000 -0.247 0.000 0.814 103 A HN 0.380 nan 8.150 nan 0.000 0.444 104 W N 0.128 121.606 121.300 0.298 0.000 2.379 104 W HA -0.146 4.538 4.660 0.040 0.000 0.307 104 W C 2.267 178.795 176.519 0.015 0.000 1.200 104 W CA 1.998 59.435 57.345 0.153 0.000 1.297 104 W CB -0.371 29.013 29.460 -0.127 0.000 1.140 104 W HN 0.485 nan 8.180 nan 0.000 0.507 105 H N -0.557 118.574 119.070 0.103 0.000 2.319 105 H HA -0.156 4.428 4.556 0.046 0.000 0.299 105 H C 2.357 177.572 175.328 -0.189 0.000 1.092 105 H CA 2.249 58.164 56.048 -0.222 0.000 1.302 105 H CB -1.036 28.836 29.762 0.184 0.000 1.373 105 H HN 0.054 nan 8.280 nan 0.000 0.497 106 V N 0.905 120.922 119.914 0.171 0.000 2.287 106 V HA -0.269 3.879 4.120 0.047 0.000 0.248 106 V C 2.744 178.855 176.094 0.029 0.000 1.053 106 V CA 1.714 64.093 62.300 0.131 0.000 1.027 106 V CB -1.081 30.821 31.823 0.132 0.000 0.646 106 V HN 0.506 nan 8.190 nan 0.000 0.447 107 A N -0.311 122.496 122.820 -0.022 0.000 1.898 107 A HA -0.175 4.173 4.320 0.047 0.000 0.216 107 A C 2.152 179.624 177.584 -0.187 0.000 1.181 107 A CA 2.066 54.066 52.037 -0.062 0.000 0.620 107 A CB -0.554 18.446 19.000 -0.000 0.000 0.819 107 A HN 0.462 nan 8.150 nan 0.000 0.442 108 L N -1.356 119.598 121.223 -0.448 0.000 1.976 108 L HA -0.067 4.301 4.340 0.047 0.000 0.209 108 L C 2.114 178.800 176.870 -0.306 0.000 1.071 108 L CA 2.109 56.591 54.840 -0.596 0.000 0.746 108 L CB -0.802 40.529 42.059 -1.214 0.000 0.890 108 L HN 0.304 nan 8.230 nan 0.000 0.432 109 F N -0.218 119.673 119.950 -0.099 0.000 2.293 109 F HA -0.104 4.452 4.527 0.048 0.000 0.300 109 F C 2.476 178.259 175.800 -0.028 0.000 1.086 109 F CA 1.300 59.277 58.000 -0.038 0.000 1.375 109 F CB -1.763 37.221 39.000 -0.027 0.000 1.045 109 F HN 0.086 nan 8.300 nan 0.000 0.516 110 T N -0.110 114.514 114.554 0.117 0.000 2.746 110 T HA -0.130 4.247 4.350 0.047 0.000 0.267 110 T C 2.245 176.974 174.700 0.047 0.000 1.039 110 T CA 1.147 63.287 62.100 0.066 0.000 1.142 110 T CB -0.006 68.882 68.868 0.034 0.000 0.866 110 T HN 0.076 nan 8.240 nan 0.000 0.444 111 R N 0.456 120.971 120.500 0.025 0.000 2.093 111 R HA 0.190 4.558 4.340 0.047 0.000 0.224 111 R C 2.233 178.562 176.300 0.049 0.000 1.101 111 R CA 0.517 56.629 56.100 0.019 0.000 0.979 111 R CB -1.032 29.262 30.300 -0.010 0.000 0.877 111 R HN 0.285 nan 8.270 nan 0.000 0.441 112 L N 0.942 122.216 121.223 0.086 0.000 2.362 112 L HA 0.033 4.401 4.340 0.047 0.000 0.219 112 L C 2.091 179.037 176.870 0.127 0.000 1.134 112 L CA 1.194 56.119 54.840 0.141 0.000 0.807 112 L CB -0.334 41.874 42.059 0.249 0.000 0.927 112 L HN 0.097 nan 8.230 nan 0.000 0.447 113 M N -1.144 118.517 119.600 0.101 0.000 2.358 113 M HA -0.191 4.317 4.480 0.047 0.000 0.264 113 M C 1.339 177.663 176.300 0.039 0.000 1.064 113 M CA 1.391 56.725 55.300 0.058 0.000 1.093 113 M CB -0.154 32.469 32.600 0.038 0.000 1.401 113 M HN 0.305 nan 8.290 nan 0.000 0.440 114 E N -0.689 119.537 120.200 0.042 0.000 2.479 114 E HA 0.046 4.423 4.350 0.047 0.000 0.193 114 E C 0.536 177.156 176.600 0.033 0.000 1.049 114 E CA -0.254 56.163 56.400 0.029 0.000 0.870 114 E CB 0.211 29.924 29.700 0.022 0.000 0.944 114 E HN 0.182 nan 8.360 nan 0.000 0.492 115 S N 0.903 116.634 115.700 0.051 0.000 2.558 115 S HA -0.012 4.486 4.470 0.047 0.000 0.288 115 S C 1.090 175.716 174.600 0.044 0.000 1.318 115 S CA -0.149 58.084 58.200 0.056 0.000 1.056 115 S CB 0.629 63.887 63.200 0.097 0.000 0.853 115 S HN 0.204 nan 8.310 nan 0.000 0.505 116 R N 1.768 122.291 120.500 0.040 0.000 2.280 116 R HA 0.023 4.391 4.340 0.047 0.000 0.207 116 R C 0.276 176.605 176.300 0.049 0.000 1.043 116 R CA 0.510 56.631 56.100 0.035 0.000 1.006 116 R CB -0.034 30.284 30.300 0.029 0.000 0.885 116 R HN 0.634 nan 8.270 nan 0.000 0.467 117 D N 1.454 121.899 120.400 0.075 0.000 2.339 117 D HA 0.038 4.706 4.640 0.047 0.000 0.241 117 D C -1.518 174.812 176.300 0.051 0.000 1.183 117 D CA -2.070 51.991 54.000 0.101 0.000 0.859 117 D CB 1.588 42.498 40.800 0.183 0.000 1.067 117 D HN -0.026 nan 8.370 nan 0.000 0.484 118 P HA -0.186 nan 4.420 nan 0.000 0.218 118 P C 1.178 178.419 177.300 -0.099 0.000 1.149 118 P CA 0.942 64.022 63.100 -0.034 0.000 0.817 118 P CB 0.606 32.286 31.700 -0.033 0.000 0.785 119 Q N 0.214 119.902 119.800 -0.187 0.000 2.049 119 Q HA -0.035 4.333 4.340 0.047 0.000 0.198 119 Q C 2.383 178.234 176.000 -0.248 0.000 0.971 119 Q CA 1.284 56.856 55.803 -0.384 0.000 0.833 119 Q CB -1.165 26.975 28.738 -0.996 0.000 0.896 119 Q HN 0.179 nan 8.270 nan 0.000 0.434 120 L N -0.280 120.907 121.223 -0.059 0.000 2.046 120 L HA -0.126 4.241 4.340 0.047 0.000 0.208 120 L C 2.346 179.264 176.870 0.080 0.000 1.077 120 L CA 1.056 55.979 54.840 0.138 0.000 0.747 120 L CB -0.766 41.476 42.059 0.306 0.000 0.896 120 L HN 0.293 nan 8.230 nan 0.000 0.432 121 A N 0.102 122.943 122.820 0.036 0.000 1.902 121 A HA -0.161 4.187 4.320 0.047 0.000 0.217 121 A C 2.528 180.088 177.584 -0.040 0.000 1.181 121 A CA 1.740 53.788 52.037 0.018 0.000 0.623 121 A CB -0.631 18.374 19.000 0.009 0.000 0.818 121 A HN 0.403 nan 8.150 nan 0.000 0.443 122 A N -0.103 122.664 122.820 -0.088 0.000 1.898 122 A HA -0.043 4.304 4.320 0.047 0.000 0.216 122 A C 2.110 179.586 177.584 -0.179 0.000 1.181 122 A CA 1.445 53.407 52.037 -0.125 0.000 0.620 122 A CB -0.583 18.331 19.000 -0.142 0.000 0.819 122 A HN 0.494 nan 8.150 nan 0.000 0.442 123 I N -0.070 120.362 120.570 -0.230 0.000 2.226 123 I HA -0.225 3.973 4.170 0.047 0.000 0.245 123 I C 2.588 178.477 176.117 -0.379 0.000 1.100 123 I CA 1.463 62.541 61.300 -0.371 0.000 1.374 123 I CB -0.296 37.352 38.000 -0.586 0.000 1.057 123 I HN 0.224 nan 8.210 nan 0.000 0.413 124 S N 0.883 116.451 115.700 -0.220 0.000 2.382 124 S HA -0.137 4.360 4.470 0.047 0.000 0.228 124 S C 2.264 176.740 174.600 -0.207 0.000 1.027 124 S CA 1.209 59.282 58.200 -0.212 0.000 0.991 124 S CB -0.351 62.914 63.200 0.108 0.000 0.823 124 S HN 0.545 nan 8.310 nan 0.000 0.469 125 A N 1.705 124.439 122.820 -0.143 0.000 1.972 125 A HA -0.119 4.229 4.320 0.047 0.000 0.219 125 A C 2.077 179.570 177.584 -0.152 0.000 1.169 125 A CA 1.272 53.241 52.037 -0.114 0.000 0.635 125 A CB -0.213 18.734 19.000 -0.089 0.000 0.810 125 A HN 0.225 nan 8.150 nan 0.000 0.446 126 K N -0.465 119.809 120.400 -0.210 0.000 2.128 126 K HA 0.223 4.571 4.320 0.047 0.000 0.202 126 K C 2.254 178.697 176.600 -0.262 0.000 1.050 126 K CA 1.148 57.312 56.287 -0.205 0.000 0.966 126 K CB -0.944 31.435 32.500 -0.201 0.000 0.759 126 K HN 0.382 nan 8.250 nan 0.000 0.454 127 A N 1.685 124.243 122.820 -0.436 0.000 1.933 127 A HA -0.158 4.190 4.320 0.047 0.000 0.218 127 A C 2.185 179.549 177.584 -0.366 0.000 1.175 127 A CA 1.313 52.996 52.037 -0.591 0.000 0.628 127 A CB -0.570 17.579 19.000 -1.418 0.000 0.814 127 A HN 0.219 nan 8.150 nan 0.000 0.444 128 I N 0.081 120.503 120.570 -0.246 0.000 2.194 128 I HA -0.262 3.936 4.170 0.047 0.000 0.246 128 I C 2.115 178.194 176.117 -0.064 0.000 1.093 128 I CA 1.845 63.138 61.300 -0.012 0.000 1.355 128 I CB -0.335 37.679 38.000 0.024 0.000 1.046 128 I HN 0.306 nan 8.210 nan 0.000 0.413 129 K N 0.114 120.443 120.400 -0.119 0.000 2.057 129 K HA -0.172 4.176 4.320 0.047 0.000 0.207 129 K C 1.972 178.475 176.600 -0.162 0.000 1.049 129 K CA 1.834 58.035 56.287 -0.145 0.000 0.931 129 K CB -0.242 32.183 32.500 -0.126 0.000 0.714 129 K HN 0.494 nan 8.250 nan 0.000 0.440 130 E N 0.759 120.863 120.200 -0.160 0.000 2.072 130 E HA -0.136 4.241 4.350 0.047 0.000 0.190 130 E C 2.135 178.394 176.600 -0.568 0.000 0.982 130 E CA 0.911 57.171 56.400 -0.234 0.000 0.803 130 E CB -0.135 29.457 29.700 -0.180 0.000 0.755 130 E HN 0.305 nan 8.360 nan 0.000 0.453 131 A N 1.758 124.375 122.820 -0.338 0.000 1.940 131 A HA -0.218 4.130 4.320 0.047 0.000 0.219 131 A C 2.080 179.669 177.584 0.009 0.000 1.176 131 A CA 1.359 53.322 52.037 -0.123 0.000 0.631 131 A CB -0.435 18.699 19.000 0.224 0.000 0.814 131 A HN 0.082 nan 8.150 nan 0.000 0.446 132 R N -2.163 118.326 120.500 -0.018 0.000 2.096 132 R HA -0.126 4.242 4.340 0.047 0.000 0.235 132 R C 1.945 178.310 176.300 0.108 0.000 1.127 132 R CA 1.555 57.667 56.100 0.020 0.000 0.968 132 R CB -0.407 29.841 30.300 -0.086 0.000 0.861 132 R HN 0.611 nan 8.270 nan 0.000 0.440 133 Y N 0.402 120.726 120.300 0.040 0.000 2.263 133 Y HA -0.127 4.451 4.550 0.046 0.000 0.292 133 Y C 2.135 178.208 175.900 0.287 0.000 1.130 133 Y CA 0.841 59.020 58.100 0.132 0.000 1.179 133 Y CB -0.618 37.905 38.460 0.104 0.000 0.998 133 Y HN 0.231 nan 8.280 nan 0.000 0.532 134 H N -1.671 117.617 119.070 0.364 0.000 2.321 134 H HA -0.189 4.394 4.556 0.045 0.000 0.300 134 H C 2.132 177.699 175.328 0.398 0.000 1.087 134 H CA 1.071 57.323 56.048 0.341 0.000 1.319 134 H CB -0.259 29.688 29.762 0.309 0.000 1.379 134 H HN 0.192 nan 8.280 nan 0.000 0.501 135 L N 1.384 122.888 121.223 0.467 0.000 2.083 135 L HA -0.162 4.206 4.340 0.047 0.000 0.209 135 L C 2.508 179.595 176.870 0.361 0.000 1.083 135 L CA 1.466 56.547 54.840 0.401 0.000 0.752 135 L CB -0.506 41.734 42.059 0.302 0.000 0.899 135 L HN 0.093 nan 8.230 nan 0.000 0.433 136 R N -1.472 119.230 120.500 0.338 0.000 2.081 136 R HA -0.239 4.129 4.340 0.047 0.000 0.235 136 R C 2.351 178.815 176.300 0.274 0.000 1.131 136 R CA 1.971 58.235 56.100 0.274 0.000 0.960 136 R CB -0.549 29.933 30.300 0.305 0.000 0.856 136 R HN 0.442 nan 8.270 nan 0.000 0.436 137 F N 1.289 121.377 119.950 0.231 0.000 2.060 137 F HA -0.187 4.368 4.527 0.048 0.000 0.295 137 F C 2.562 178.526 175.800 0.274 0.000 1.120 137 F CA 1.998 60.143 58.000 0.242 0.000 1.205 137 F CB -0.571 38.587 39.000 0.264 0.000 0.986 137 F HN 0.110 nan 8.300 nan 0.000 0.470 138 S N 0.539 116.440 115.700 0.334 0.000 2.368 138 S HA -0.262 4.236 4.470 0.047 0.000 0.225 138 S C 2.248 176.832 174.600 -0.028 0.000 1.030 138 S CA 1.242 59.537 58.200 0.158 0.000 0.999 138 S CB -0.884 62.534 63.200 0.364 0.000 0.844 138 S HN 0.556 nan 8.310 nan 0.000 0.459 139 R N 1.496 122.016 120.500 0.032 0.000 2.092 139 R HA 0.012 4.380 4.340 0.047 0.000 0.231 139 R C 2.502 178.661 176.300 -0.235 0.000 1.119 139 R CA 1.311 57.264 56.100 -0.245 0.000 0.970 139 R CB -1.033 29.273 30.300 0.011 0.000 0.864 139 R HN 0.534 nan 8.270 nan 0.000 0.440 140 G N -0.265 108.428 108.800 -0.179 0.000 2.418 140 G HA2 -0.265 3.722 3.960 0.047 0.000 0.217 140 G HA3 -0.265 3.722 3.960 0.047 0.000 0.217 140 G C 0.927 175.573 174.900 -0.424 0.000 1.158 140 G CA 0.592 45.517 45.100 -0.291 0.000 0.771 140 G HN 0.449 nan 8.290 nan 0.000 0.545 141 W N 0.003 121.095 121.300 -0.346 0.000 2.436 141 W HA 0.168 4.856 4.660 0.046 0.000 0.284 141 W C 2.383 178.727 176.519 -0.290 0.000 1.225 141 W CA 0.228 57.377 57.345 -0.327 0.000 1.271 141 W CB -0.161 29.006 29.460 -0.487 0.000 1.114 141 W HN 0.207 nan 8.180 nan 0.000 0.559 142 L N 0.990 122.125 121.223 -0.147 0.000 2.012 142 L HA -0.199 4.169 4.340 0.047 0.000 0.210 142 L C 2.049 178.824 176.870 -0.158 0.000 1.073 142 L CA 2.172 56.884 54.840 -0.212 0.000 0.748 142 L CB -1.073 40.723 42.059 -0.439 0.000 0.891 142 L HN -0.121 nan 8.230 nan 0.000 0.431 143 E N -0.338 119.749 120.200 -0.188 0.000 2.058 143 E HA -0.247 4.131 4.350 0.047 0.000 0.194 143 E C 2.437 178.969 176.600 -0.115 0.000 0.997 143 E CA 1.633 57.945 56.400 -0.146 0.000 0.801 143 E CB -0.249 29.356 29.700 -0.158 0.000 0.746 143 E HN 0.439 nan 8.360 nan 0.000 0.450 144 R N -0.002 120.411 120.500 -0.146 0.000 2.081 144 R HA -0.100 4.268 4.340 0.047 0.000 0.235 144 R C 2.200 178.508 176.300 0.012 0.000 1.131 144 R CA 1.190 57.221 56.100 -0.115 0.000 0.960 144 R CB -0.211 29.922 30.300 -0.278 0.000 0.856 144 R HN 0.198 nan 8.270 nan 0.000 0.436 145 L N -0.707 120.563 121.223 0.079 0.000 2.072 145 L HA -0.015 4.353 4.340 0.047 0.000 0.205 145 L C 2.578 179.467 176.870 0.031 0.000 1.079 145 L CA 1.273 56.172 54.840 0.098 0.000 0.752 145 L CB -0.674 41.445 42.059 0.100 0.000 0.906 145 L HN 0.423 nan 8.230 nan 0.000 0.436 146 G N -0.094 108.701 108.800 -0.008 0.000 2.432 146 G HA2 -0.244 3.744 3.960 0.047 0.000 0.219 146 G HA3 -0.244 3.744 3.960 0.047 0.000 0.219 146 G C 1.156 176.046 174.900 -0.016 0.000 1.135 146 G CA 0.748 45.837 45.100 -0.019 0.000 0.767 146 G HN 0.443 nan 8.290 nan 0.000 0.550 147 N N 0.073 118.760 118.700 -0.022 0.000 2.268 147 N HA 0.262 5.030 4.740 0.047 0.000 0.204 147 N C 1.468 176.973 175.510 -0.009 0.000 1.124 147 N CA 0.028 53.066 53.050 -0.021 0.000 0.838 147 N CB 0.671 39.136 38.487 -0.037 0.000 0.994 147 N HN 0.313 nan 8.380 nan 0.000 0.489 148 G N 0.159 108.964 108.800 0.008 0.000 2.873 148 G HA2 0.065 4.053 3.960 0.047 0.000 0.170 148 G HA3 0.065 4.053 3.960 0.047 0.000 0.170 148 G C 0.277 175.189 174.900 0.019 0.000 1.608 148 G CA -0.235 44.878 45.100 0.021 0.000 1.084 148 G HN 0.213 nan 8.290 nan 0.000 0.563 149 T N -1.519 113.052 114.554 0.028 0.000 2.860 149 T HA 0.200 4.578 4.350 0.047 0.000 0.299 149 T C 0.606 175.318 174.700 0.020 0.000 1.045 149 T CA 0.206 62.319 62.100 0.022 0.000 1.071 149 T CB 1.104 69.988 68.868 0.027 0.000 0.985 149 T HN 0.221 nan 8.240 nan 0.000 0.537 150 D N 0.648 121.057 120.400 0.014 0.000 2.218 150 D HA -0.073 4.595 4.640 0.047 0.000 0.204 150 D C 2.132 178.442 176.300 0.017 0.000 0.976 150 D CA 0.548 54.555 54.000 0.012 0.000 0.853 150 D CB -0.418 40.386 40.800 0.008 0.000 0.939 150 D HN 0.384 nan 8.370 nan 0.000 0.481 151 V N 1.111 121.039 119.914 0.022 0.000 2.307 151 V HA -0.236 3.912 4.120 0.047 0.000 0.245 151 V C 2.574 178.689 176.094 0.034 0.000 1.045 151 V CA 2.030 64.346 62.300 0.027 0.000 1.024 151 V CB -0.650 31.190 31.823 0.029 0.000 0.651 151 V HN 0.297 nan 8.190 nan 0.000 0.449 152 S N 0.673 116.397 115.700 0.041 0.000 2.402 152 S HA -0.076 4.422 4.470 0.047 0.000 0.229 152 S C 2.100 176.724 174.600 0.039 0.000 1.021 152 S CA 1.257 59.489 58.200 0.053 0.000 0.974 152 S CB -0.848 62.396 63.200 0.073 0.000 0.800 152 S HN 0.537 nan 8.310 nan 0.000 0.484 153 G N 1.278 110.094 108.800 0.027 0.000 2.418 153 G HA2 -0.170 3.818 3.960 0.047 0.000 0.217 153 G HA3 -0.170 3.818 3.960 0.047 0.000 0.217 153 G C 1.535 176.442 174.900 0.013 0.000 1.158 153 G CA 0.745 45.853 45.100 0.014 0.000 0.771 153 G HN 0.599 nan 8.290 nan 0.000 0.545 154 Q N -0.046 119.764 119.800 0.016 0.000 2.079 154 Q HA -0.020 4.348 4.340 0.047 0.000 0.200 154 Q C 2.588 178.602 176.000 0.024 0.000 0.974 154 Q CA 1.130 56.943 55.803 0.017 0.000 0.840 154 Q CB -0.099 28.649 28.738 0.017 0.000 0.898 154 Q HN 0.400 nan 8.270 nan 0.000 0.430 155 K N -0.049 120.369 120.400 0.031 0.000 2.097 155 K HA -0.138 4.210 4.320 0.047 0.000 0.206 155 K C 1.969 178.587 176.600 0.030 0.000 1.049 155 K CA 1.155 57.465 56.287 0.038 0.000 0.933 155 K CB -0.051 32.479 32.500 0.050 0.000 0.717 155 K HN 0.101 nan 8.250 nan 0.000 0.442 156 M N 1.034 120.646 119.600 0.019 0.000 2.156 156 M HA -0.151 4.357 4.480 0.047 0.000 0.264 156 M C 2.096 178.406 176.300 0.017 0.000 1.067 156 M CA 1.643 56.944 55.300 0.000 0.000 1.131 156 M CB -0.110 32.483 32.600 -0.012 0.000 1.368 156 M HN -0.045 nan 8.290 nan 0.000 0.416 157 Q N -0.059 119.752 119.800 0.018 0.000 2.124 157 Q HA -0.180 4.188 4.340 0.047 0.000 0.202 157 Q C 1.958 177.984 176.000 0.043 0.000 0.977 157 Q CA 1.994 57.810 55.803 0.022 0.000 0.850 157 Q CB -0.237 28.502 28.738 0.002 0.000 0.901 157 Q HN 0.679 nan 8.270 nan 0.000 0.429 158 Q N -0.809 119.017 119.800 0.044 0.000 2.119 158 Q HA -0.082 4.286 4.340 0.047 0.000 0.201 158 Q C 2.005 178.059 176.000 0.091 0.000 0.972 158 Q CA 1.319 57.158 55.803 0.060 0.000 0.847 158 Q CB -0.227 28.542 28.738 0.052 0.000 0.903 158 Q HN 0.518 nan 8.270 nan 0.000 0.433 159 A N 0.761 123.629 122.820 0.081 0.000 1.898 159 A HA -0.169 4.179 4.320 0.047 0.000 0.216 159 A C 2.013 179.697 177.584 0.166 0.000 1.181 159 A CA 1.102 53.194 52.037 0.092 0.000 0.620 159 A CB -0.578 18.438 19.000 0.027 0.000 0.819 159 A HN 0.307 nan 8.150 nan 0.000 0.442 160 I N 0.222 120.903 120.570 0.185 0.000 2.226 160 I HA -0.271 3.927 4.170 0.047 0.000 0.245 160 I C 2.052 178.433 176.117 0.440 0.000 1.100 160 I CA 1.254 62.786 61.300 0.387 0.000 1.374 160 I CB -0.446 37.736 38.000 0.303 0.000 1.057 160 I HN 0.304 nan 8.210 nan 0.000 0.413 161 N N 1.351 120.190 118.700 0.232 0.000 2.142 161 N HA -0.189 4.578 4.740 0.047 0.000 0.186 161 N C 1.746 177.398 175.510 0.238 0.000 1.023 161 N CA 1.273 54.431 53.050 0.180 0.000 0.852 161 N CB -0.374 38.160 38.487 0.079 0.000 0.998 161 N HN 0.508 nan 8.380 nan 0.000 0.424 162 K N 0.806 121.343 120.400 0.228 0.000 2.296 162 K HA 0.032 4.380 4.320 0.047 0.000 0.200 162 K C 1.398 178.183 176.600 0.308 0.000 1.048 162 K CA 0.729 57.148 56.287 0.220 0.000 0.966 162 K CB -0.067 32.543 32.500 0.183 0.000 0.754 162 K HN 0.167 nan 8.250 nan 0.000 0.466 163 L N -0.233 121.245 121.223 0.426 0.000 2.616 163 L HA 0.138 4.506 4.340 0.047 0.000 0.229 163 L C 1.973 179.183 176.870 0.566 0.000 1.110 163 L CA -0.407 54.777 54.840 0.574 0.000 0.884 163 L CB -0.194 42.196 42.059 0.551 0.000 1.115 163 L HN 0.318 nan 8.230 nan 0.000 0.481 164 W N 2.631 124.103 121.300 0.286 0.000 2.392 164 W HA -0.174 4.504 4.660 0.031 0.000 0.279 164 W C 2.198 178.714 176.519 -0.006 0.000 1.225 164 W CA 1.354 58.782 57.345 0.138 0.000 1.233 164 W CB 0.084 29.610 29.460 0.109 0.000 1.122 164 W HN 0.300 nan 8.180 nan 0.000 0.561 165 R N -0.647 119.856 120.500 0.004 0.000 2.328 165 R HA -0.136 4.232 4.340 0.047 0.000 0.207 165 R C 0.873 176.897 176.300 -0.459 0.000 1.056 165 R CA 1.106 57.056 56.100 -0.251 0.000 1.016 165 R CB -1.117 28.938 30.300 -0.409 0.000 0.872 165 R HN 0.087 nan 8.270 nan 0.000 0.471 166 F N 0.942 120.869 119.950 -0.038 0.000 2.661 166 F HA 0.196 4.750 4.527 0.045 0.000 0.306 166 F C 1.865 177.468 175.800 -0.329 0.000 1.094 166 F CA 0.259 58.191 58.000 -0.114 0.000 1.254 166 F CB 0.749 39.728 39.000 -0.035 0.000 1.040 166 F HN 0.076 nan 8.300 nan 0.000 0.562 167 T N -2.974 111.335 114.554 -0.408 0.000 2.976 167 T HA 0.120 4.497 4.350 0.047 0.000 0.257 167 T C 2.302 176.542 174.700 -0.766 0.000 1.051 167 T CA 0.824 62.478 62.100 -0.743 0.000 1.141 167 T CB -0.426 67.727 68.868 -1.191 0.000 0.881 167 T HN 0.084 nan 8.240 nan 0.000 0.461 168 A N 2.063 124.455 122.820 -0.713 0.000 1.940 168 A HA -0.146 4.202 4.320 0.047 0.000 0.219 168 A C 2.294 179.466 177.584 -0.686 0.000 1.176 168 A CA 1.916 53.477 52.037 -0.793 0.000 0.631 168 A CB -0.956 17.091 19.000 -1.589 0.000 0.814 168 A HN 0.709 nan 8.150 nan 0.000 0.446 169 E N -0.531 119.334 120.200 -0.559 0.000 2.209 169 E HA -0.202 4.176 4.350 0.047 0.000 0.196 169 E C 1.385 177.675 176.600 -0.517 0.000 0.993 169 E CA 1.028 57.228 56.400 -0.334 0.000 0.819 169 E CB -0.164 29.430 29.700 -0.177 0.000 0.745 169 E HN 0.440 nan 8.360 nan 0.000 0.477 170 L N -0.222 120.457 121.223 -0.907 0.000 2.362 170 L HA -0.095 4.272 4.340 0.047 0.000 0.219 170 L C 1.014 177.145 176.870 -1.231 0.000 1.134 170 L CA 1.292 55.299 54.840 -1.388 0.000 0.807 170 L CB -0.160 40.588 42.059 -2.185 0.000 0.927 170 L HN 0.206 nan 8.230 nan 0.000 0.447 171 F N -2.387 117.387 119.950 -0.293 0.000 2.688 171 F HA 0.271 4.830 4.527 0.055 0.000 0.310 171 F C 0.461 176.204 175.800 -0.096 0.000 1.098 171 F CA -1.203 56.704 58.000 -0.156 0.000 1.228 171 F CB -0.088 38.776 39.000 -0.226 0.000 1.042 171 F HN -0.141 nan 8.300 nan 0.000 0.557 172 D N 1.361 121.749 120.400 -0.020 0.000 2.210 172 D HA 0.525 5.193 4.640 0.047 0.000 0.249 172 D C -0.046 176.272 176.300 0.029 0.000 1.062 172 D CA 0.097 54.112 54.000 0.025 0.000 0.891 172 D CB 1.907 42.728 40.800 0.035 0.000 1.186 172 D HN 0.089 nan 8.370 nan 0.000 0.432 173 A N 2.153 124.999 122.820 0.043 0.000 2.304 173 A HA 0.503 4.851 4.320 0.047 0.000 0.323 173 A C -0.191 177.412 177.584 0.030 0.000 1.195 173 A CA -0.748 51.315 52.037 0.043 0.000 0.826 173 A CB 0.781 19.807 19.000 0.043 0.000 1.184 173 A HN 0.546 nan 8.150 nan 0.000 0.496 174 D N 1.447 121.864 120.400 0.029 0.000 2.564 174 D HA 0.332 5.000 4.640 0.047 0.000 0.273 174 D C 0.497 176.803 176.300 0.011 0.000 1.192 174 D CA -0.474 53.536 54.000 0.017 0.000 1.080 174 D CB 0.134 40.942 40.800 0.013 0.000 1.160 174 D HN 0.352 nan 8.370 nan 0.000 0.607 175 E N -0.442 119.760 120.200 0.003 0.000 2.118 175 E HA -0.074 4.304 4.350 0.047 0.000 0.195 175 E C 1.889 178.480 176.600 -0.015 0.000 0.992 175 E CA 1.043 57.440 56.400 -0.005 0.000 0.804 175 E CB -0.313 29.382 29.700 -0.007 0.000 0.741 175 E HN 0.450 nan 8.360 nan 0.000 0.458 176 I N 1.142 121.706 120.570 -0.010 0.000 2.226 176 I HA -0.260 3.938 4.170 0.047 0.000 0.245 176 I C 1.638 177.727 176.117 -0.046 0.000 1.100 176 I CA 1.136 62.421 61.300 -0.025 0.000 1.374 176 I CB -0.261 37.749 38.000 0.016 0.000 1.057 176 I HN 0.094 nan 8.210 nan 0.000 0.413 177 D N 1.000 121.402 120.400 0.003 0.000 2.117 177 D HA -0.153 4.515 4.640 0.047 0.000 0.197 177 D C 2.267 178.534 176.300 -0.056 0.000 0.987 177 D CA 1.470 55.462 54.000 -0.013 0.000 0.829 177 D CB -0.117 40.718 40.800 0.060 0.000 0.961 177 D HN 0.360 nan 8.370 nan 0.000 0.460 178 I N 1.250 121.804 120.570 -0.028 0.000 2.202 178 I HA -0.219 3.979 4.170 0.047 0.000 0.242 178 I C 2.600 178.693 176.117 -0.039 0.000 1.091 178 I CA 0.904 62.189 61.300 -0.025 0.000 1.368 178 I CB -0.229 37.765 38.000 -0.009 0.000 1.058 178 I HN -0.093 nan 8.210 nan 0.000 0.410 179 A N 1.083 123.876 122.820 -0.045 0.000 1.877 179 A HA -0.146 4.202 4.320 0.047 0.000 0.216 179 A C 2.285 179.834 177.584 -0.058 0.000 1.186 179 A CA 1.436 53.449 52.037 -0.040 0.000 0.620 179 A CB -0.877 18.098 19.000 -0.042 0.000 0.822 179 A HN 0.380 nan 8.150 nan 0.000 0.443 180 L N 0.476 121.622 121.223 -0.128 0.000 2.156 180 L HA -0.136 4.232 4.340 0.047 0.000 0.208 180 L C 2.902 179.685 176.870 -0.144 0.000 1.095 180 L CA 1.412 56.149 54.840 -0.172 0.000 0.770 180 L CB -0.433 41.414 42.059 -0.355 0.000 0.914 180 L HN 0.608 nan 8.230 nan 0.000 0.439 181 S N -0.835 114.786 115.700 -0.132 0.000 2.406 181 S HA -0.129 4.369 4.470 0.047 0.000 0.228 181 S C 1.621 176.196 174.600 -0.043 0.000 1.020 181 S CA 0.562 58.709 58.200 -0.087 0.000 0.965 181 S CB -0.260 62.902 63.200 -0.064 0.000 0.798 181 S HN 0.457 nan 8.310 nan 0.000 0.488 182 E N 1.138 121.319 120.200 -0.031 0.000 2.338 182 E HA -0.031 4.347 4.350 0.047 0.000 0.197 182 E C 1.414 178.012 176.600 -0.004 0.000 1.007 182 E CA 0.758 57.150 56.400 -0.013 0.000 0.849 182 E CB -0.028 29.669 29.700 -0.007 0.000 0.774 182 E HN 0.634 nan 8.360 nan 0.000 0.506 183 E N -0.283 119.916 120.200 -0.003 0.000 2.474 183 E HA 0.045 4.422 4.350 0.047 0.000 0.195 183 E C 0.870 177.475 176.600 0.008 0.000 1.039 183 E CA 0.297 56.707 56.400 0.016 0.000 0.881 183 E CB 0.872 30.607 29.700 0.058 0.000 0.970 183 E HN 0.332 nan 8.360 nan 0.000 0.486 184 G N 1.834 110.629 108.800 -0.008 0.000 2.179 184 G HA2 -0.296 3.692 3.960 0.047 0.000 0.257 184 G HA3 -0.296 3.692 3.960 0.047 0.000 0.257 184 G C 0.855 175.753 174.900 -0.003 0.000 1.010 184 G CA 0.701 45.797 45.100 -0.005 0.000 0.736 184 G HN 0.354 nan 8.290 nan 0.000 0.513 185 I N -0.168 120.387 120.570 -0.025 0.000 2.729 185 I HA 0.401 4.599 4.170 0.047 0.000 0.256 185 I C 1.778 177.837 176.117 -0.096 0.000 1.115 185 I CA 0.951 62.235 61.300 -0.026 0.000 1.446 185 I CB -0.017 37.974 38.000 -0.014 0.000 1.176 185 I HN 0.379 nan 8.210 nan 0.000 0.446 186 A N 0.610 123.281 122.820 -0.249 0.000 2.288 186 A HA 0.671 5.019 4.320 0.047 0.000 0.328 186 A C -0.635 176.868 177.584 -0.136 0.000 1.123 186 A CA -0.351 51.437 52.037 -0.414 0.000 0.861 186 A CB 1.113 19.433 19.000 -1.132 0.000 1.272 186 A HN -0.075 nan 8.150 nan 0.000 0.490 187 V N 1.894 121.814 119.914 0.010 0.000 2.407 187 V HA 0.177 4.325 4.120 0.047 0.000 0.278 187 V C -0.098 176.021 176.094 0.042 0.000 1.037 187 V CA -0.509 61.809 62.300 0.031 0.000 0.900 187 V CB 1.317 33.157 31.823 0.027 0.000 0.983 187 V HN 0.892 nan 8.190 nan 0.000 0.459 188 D N 7.176 127.588 120.400 0.020 0.000 2.363 188 D HA 0.133 4.801 4.640 0.047 0.000 0.263 188 D C -1.514 174.828 176.300 0.071 0.000 1.258 188 D CA -1.800 52.222 54.000 0.037 0.000 0.907 188 D CB 1.834 42.647 40.800 0.021 0.000 1.107 188 D HN 0.226 nan 8.370 nan 0.000 0.495 189 P HA -0.155 nan 4.420 nan 0.000 0.217 189 P C 1.142 178.568 177.300 0.209 0.000 1.148 189 P CA 1.217 64.410 63.100 0.156 0.000 0.834 189 P CB 0.212 31.993 31.700 0.135 0.000 0.783 190 R N -0.832 119.751 120.500 0.139 0.000 2.127 190 R HA -0.089 4.279 4.340 0.047 0.000 0.238 190 R C 2.078 178.428 176.300 0.083 0.000 1.134 190 R CA 1.923 58.093 56.100 0.118 0.000 0.975 190 R CB -1.364 28.975 30.300 0.064 0.000 0.865 190 R HN 0.347 nan 8.270 nan 0.000 0.447 191 T N -1.720 112.876 114.554 0.070 0.000 3.148 191 T HA 0.107 4.485 4.350 0.047 0.000 0.253 191 T C 1.572 176.298 174.700 0.044 0.000 1.134 191 T CA 0.410 62.532 62.100 0.037 0.000 1.051 191 T CB 0.010 68.891 68.868 0.022 0.000 0.959 191 T HN 0.132 nan 8.240 nan 0.000 0.525 192 L N -0.565 120.729 121.223 0.119 0.000 2.554 192 L HA 0.383 4.751 4.340 0.047 0.000 0.225 192 L C 2.807 179.744 176.870 0.112 0.000 1.104 192 L CA -0.172 54.761 54.840 0.156 0.000 0.866 192 L CB -0.279 41.910 42.059 0.217 0.000 1.047 192 L HN 0.151 nan 8.230 nan 0.000 0.468 193 R N 1.606 122.017 120.500 -0.149 0.000 2.083 193 R HA -0.166 4.202 4.340 0.047 0.000 0.237 193 R C 2.266 178.366 176.300 -0.333 0.000 1.137 193 R CA 1.959 57.639 56.100 -0.701 0.000 0.951 193 R CB -0.562 29.334 30.300 -0.672 0.000 0.851 193 R HN 0.294 nan 8.270 nan 0.000 0.434 194 A N 0.015 122.727 122.820 -0.178 0.000 1.902 194 A HA -0.063 4.285 4.320 0.047 0.000 0.217 194 A C 2.379 179.904 177.584 -0.098 0.000 1.181 194 A CA 1.908 53.864 52.037 -0.135 0.000 0.623 194 A CB -1.096 17.854 19.000 -0.083 0.000 0.818 194 A HN 0.507 nan 8.150 nan 0.000 0.443 195 A N -1.809 120.992 122.820 -0.031 0.000 1.898 195 A HA -0.118 4.230 4.320 0.047 0.000 0.216 195 A C 1.979 179.579 177.584 0.027 0.000 1.181 195 A CA 1.474 53.512 52.037 0.002 0.000 0.620 195 A CB -0.867 18.152 19.000 0.033 0.000 0.819 195 A HN 0.819 nan 8.150 nan 0.000 0.442 196 W N 1.077 122.308 121.300 -0.115 0.000 2.354 196 W HA -0.175 4.530 4.660 0.075 0.000 0.315 196 W C 2.105 178.501 176.519 -0.205 0.000 1.206 196 W CA 2.076 59.375 57.345 -0.077 0.000 1.290 196 W CB -0.136 29.357 29.460 0.054 0.000 1.152 196 W HN 0.474 nan 8.180 nan 0.000 0.489 197 E N -0.145 119.917 120.200 -0.231 0.000 2.077 197 E HA -0.233 4.145 4.350 0.047 0.000 0.193 197 E C 2.299 178.548 176.600 -0.585 0.000 0.989 197 E CA 1.348 57.271 56.400 -0.795 0.000 0.800 197 E CB -0.728 28.368 29.700 -1.007 0.000 0.746 197 E HN 0.330 nan 8.360 nan 0.000 0.452 198 A N 1.512 124.151 122.820 -0.303 0.000 1.948 198 A HA -0.278 4.069 4.320 0.047 0.000 0.220 198 A C 2.086 179.620 177.584 -0.084 0.000 1.177 198 A CA 2.002 53.955 52.037 -0.140 0.000 0.636 198 A CB -0.399 18.552 19.000 -0.081 0.000 0.815 198 A HN 0.200 nan 8.150 nan 0.000 0.449 199 E N -0.203 119.919 120.200 -0.131 0.000 2.014 199 E HA -0.071 4.307 4.350 0.047 0.000 0.190 199 E C 1.842 178.424 176.600 -0.030 0.000 0.980 199 E CA 1.630 57.986 56.400 -0.074 0.000 0.807 199 E CB -0.620 29.005 29.700 -0.125 0.000 0.770 199 E HN 0.175 nan 8.360 nan 0.000 0.451 200 V N 0.737 120.477 119.914 -0.290 0.000 2.287 200 V HA -0.215 3.933 4.120 0.047 0.000 0.248 200 V C 2.285 178.564 176.094 0.309 0.000 1.053 200 V CA 1.841 64.063 62.300 -0.130 0.000 1.027 200 V CB -0.716 30.585 31.823 -0.870 0.000 0.646 200 V HN 0.241 nan 8.190 nan 0.000 0.447 201 F N 0.823 120.746 119.950 -0.045 0.000 2.171 201 F HA -0.084 4.448 4.527 0.008 0.000 0.300 201 F C 2.414 178.236 175.800 0.037 0.000 1.090 201 F CA 0.858 58.873 58.000 0.024 0.000 1.293 201 F CB -1.451 37.559 39.000 0.017 0.000 1.013 201 F HN 0.131 nan 8.300 nan 0.000 0.486 202 A N 0.210 123.170 122.820 0.233 0.000 1.873 202 A HA 0.010 4.357 4.320 0.047 0.000 0.215 202 A C 2.649 180.308 177.584 0.125 0.000 1.186 202 A CA 1.666 53.787 52.037 0.141 0.000 0.616 202 A CB -1.518 17.543 19.000 0.101 0.000 0.823 202 A HN 0.370 nan 8.150 nan 0.000 0.442 203 G N 0.145 109.057 108.800 0.186 0.000 2.446 203 G HA2 -0.243 3.745 3.960 0.047 0.000 0.217 203 G HA3 -0.243 3.745 3.960 0.047 0.000 0.217 203 G C 1.544 176.469 174.900 0.042 0.000 1.168 203 G CA 1.216 46.385 45.100 0.114 0.000 0.771 203 G HN 0.463 nan 8.290 nan 0.000 0.551 204 I N 0.890 121.543 120.570 0.138 0.000 2.163 204 I HA -0.192 4.006 4.170 0.047 0.000 0.243 204 I C 2.555 178.680 176.117 0.014 0.000 1.085 204 I CA 0.988 62.335 61.300 0.078 0.000 1.347 204 I CB -0.227 37.842 38.000 0.114 0.000 1.044 204 I HN 0.128 nan 8.210 nan 0.000 0.408 205 N N 0.544 119.257 118.700 0.022 0.000 2.188 205 N HA -0.218 4.550 4.740 0.047 0.000 0.184 205 N C 1.749 177.254 175.510 -0.007 0.000 1.018 205 N CA 1.123 54.170 53.050 -0.004 0.000 0.858 205 N CB -0.265 38.225 38.487 0.005 0.000 0.989 205 N HN 0.452 nan 8.380 nan 0.000 0.426 206 E N 0.720 120.919 120.200 -0.001 0.000 2.265 206 E HA -0.043 4.335 4.350 0.047 0.000 0.196 206 E C 1.110 177.689 176.600 -0.035 0.000 0.996 206 E CA 0.547 56.937 56.400 -0.015 0.000 0.832 206 E CB 0.075 29.767 29.700 -0.013 0.000 0.756 206 E HN 0.282 nan 8.360 nan 0.000 0.491 207 A N 0.552 123.346 122.820 -0.043 0.000 2.251 207 A HA 0.039 4.387 4.320 0.047 0.000 0.209 207 A C 0.980 178.541 177.584 -0.038 0.000 1.187 207 A CA 0.883 52.887 52.037 -0.054 0.000 0.823 207 A CB -0.477 18.478 19.000 -0.074 0.000 0.846 207 A HN 0.415 nan 8.150 nan 0.000 0.486 208 T N -2.915 111.620 114.554 -0.031 0.000 4.194 208 T HA -0.178 4.200 4.350 0.047 0.000 0.339 208 T C -0.074 174.607 174.700 -0.032 0.000 0.757 208 T CA 1.355 63.438 62.100 -0.028 0.000 1.931 208 T CB -2.927 65.926 68.868 -0.025 0.000 1.886 208 T HN 0.433 nan 8.240 nan 0.000 0.878 209 L N -0.163 121.039 121.223 -0.036 0.000 2.260 209 L HA 0.703 5.071 4.340 0.047 0.000 0.265 209 L C 0.429 177.257 176.870 -0.069 0.000 1.015 209 L CA -1.597 53.217 54.840 -0.042 0.000 0.826 209 L CB 0.999 43.041 42.059 -0.029 0.000 1.373 209 L HN 0.166 nan 8.230 nan 0.000 0.450 210 N N -0.134 118.509 118.700 -0.095 0.000 2.405 210 N HA 0.341 5.109 4.740 0.047 0.000 0.299 210 N C -0.914 174.447 175.510 -0.249 0.000 1.075 210 N CA -0.485 52.472 53.050 -0.154 0.000 0.884 210 N CB 2.484 40.884 38.487 -0.144 0.000 1.194 210 N HN 0.118 nan 8.380 nan 0.000 0.491 211 V N 3.232 122.926 119.914 -0.367 0.000 2.470 211 V HA 0.171 4.319 4.120 0.047 0.000 0.276 211 V C -1.715 173.965 176.094 -0.690 0.000 1.040 211 V CA -1.093 60.827 62.300 -0.634 0.000 1.008 211 V CB 0.444 31.745 31.823 -0.871 0.000 0.990 211 V HN 0.536 nan 8.190 nan 0.000 0.477 212 P HA 0.078 nan 4.420 nan 0.000 0.269 212 P C -0.296 176.631 177.300 -0.621 0.000 1.217 212 P CA -0.251 62.375 63.100 -0.790 0.000 0.783 212 P CB 0.360 31.435 31.700 -1.042 0.000 0.898 213 Q N 1.483 121.101 119.800 -0.303 0.000 2.340 213 Q HA 0.132 4.500 4.340 0.047 0.000 0.249 213 Q C 0.105 176.114 176.000 0.014 0.000 0.957 213 Q CA -0.045 55.683 55.803 -0.125 0.000 0.882 213 Q CB 0.457 29.157 28.738 -0.064 0.000 1.235 213 Q HN 0.377 nan 8.270 nan 0.000 0.439 214 E N 2.324 122.598 120.200 0.124 0.000 2.344 214 E HA 0.104 4.482 4.350 0.047 0.000 0.270 214 E C -0.286 176.415 176.600 0.169 0.000 1.021 214 E CA 0.250 56.792 56.400 0.237 0.000 0.887 214 E CB 0.778 30.605 29.700 0.213 0.000 0.997 214 E HN 0.416 nan 8.360 nan 0.000 0.429 215 Q N -0.031 119.889 119.800 0.201 0.000 2.831 215 Q HA 0.623 4.991 4.340 0.047 0.000 0.322 215 Q C -0.874 175.237 176.000 0.185 0.000 0.923 215 Q CA -1.108 54.785 55.803 0.149 0.000 0.767 215 Q CB 1.361 30.166 28.738 0.110 0.000 1.469 215 Q HN 0.576 nan 8.270 nan 0.000 0.496 216 A N 0.428 123.311 122.820 0.105 0.000 2.555 216 A HA 0.298 4.646 4.320 0.047 0.000 0.233 216 A C -0.904 176.736 177.584 0.094 0.000 1.060 216 A CA 0.588 52.651 52.037 0.043 0.000 0.759 216 A CB -0.426 18.554 19.000 -0.034 0.000 0.995 216 A HN 0.546 nan 8.150 nan 0.000 0.506 217 Y N -0.365 119.903 120.300 -0.053 0.000 2.665 217 Y HA 0.795 5.376 4.550 0.051 0.000 0.336 217 Y C -0.054 175.782 175.900 -0.106 0.000 1.085 217 Y CA -1.524 56.514 58.100 -0.105 0.000 1.096 217 Y CB 1.126 39.519 38.460 -0.112 0.000 1.301 217 Y HN 0.604 nan 8.280 nan 0.000 0.493 218 R N 0.761 121.290 120.500 0.050 0.000 2.474 218 R HA 0.685 5.053 4.340 0.047 0.000 0.295 218 R C -0.799 175.596 176.300 0.158 0.000 0.980 218 R CA -0.656 55.464 56.100 0.033 0.000 0.934 218 R CB 1.826 32.148 30.300 0.037 0.000 1.101 218 R HN 0.910 nan 8.270 nan 0.000 0.469 219 T N -1.118 113.478 114.554 0.070 0.000 2.731 219 T HA 0.552 4.930 4.350 0.047 0.000 0.300 219 T C 0.155 174.847 174.700 -0.013 0.000 1.283 219 T CA 0.414 62.553 62.100 0.064 0.000 1.005 219 T CB 1.707 70.627 68.868 0.086 0.000 1.420 219 T HN 0.711 nan 8.240 nan 0.000 0.503 220 G N -0.319 108.449 108.800 -0.054 0.000 2.296 220 G HA2 -0.081 3.907 3.960 0.047 0.000 0.188 220 G HA3 -0.081 3.907 3.960 0.047 0.000 0.188 220 G C 1.269 176.035 174.900 -0.223 0.000 1.000 220 G CA 0.575 45.606 45.100 -0.114 0.000 0.672 220 G HN 1.338 nan 8.290 nan 0.000 0.483 221 G N 1.061 109.720 108.800 -0.235 0.000 2.513 221 G HA2 -0.211 3.776 3.960 0.047 0.000 0.219 221 G HA3 -0.211 3.776 3.960 0.047 0.000 0.219 221 G C 1.566 176.353 174.900 -0.190 0.000 1.160 221 G CA 1.622 46.518 45.100 -0.340 0.000 0.767 221 G HN 0.572 nan 8.290 nan 0.000 0.571 222 K N 0.300 120.636 120.400 -0.107 0.000 2.362 222 K HA -0.002 4.345 4.320 0.047 0.000 0.200 222 K C 1.746 178.315 176.600 -0.051 0.000 1.046 222 K CA 0.750 57.002 56.287 -0.060 0.000 0.952 222 K CB 0.006 32.474 32.500 -0.054 0.000 0.753 222 K HN 0.266 nan 8.250 nan 0.000 0.466 223 K N -0.175 120.176 120.400 -0.082 0.000 2.397 223 K HA 0.084 4.432 4.320 0.047 0.000 0.202 223 K C 0.559 177.125 176.600 -0.057 0.000 1.022 223 K CA 0.331 56.583 56.287 -0.058 0.000 1.141 223 K CB 0.976 33.441 32.500 -0.058 0.000 0.857 223 K HN 0.277 nan 8.250 nan 0.000 0.514 224 G N 1.758 110.512 108.800 -0.078 0.000 2.143 224 G HA2 -0.256 3.732 3.960 0.047 0.000 0.248 224 G HA3 -0.256 3.732 3.960 0.047 0.000 0.248 224 G C -0.067 174.772 174.900 -0.102 0.000 0.991 224 G CA -0.160 44.950 45.100 0.016 0.000 0.689 224 G HN 0.226 nan 8.290 nan 0.000 0.522 225 L N 2.053 123.085 121.223 -0.318 0.000 2.283 225 L HA 0.514 4.882 4.340 0.047 0.000 0.281 225 L C 0.505 177.143 176.870 -0.386 0.000 1.033 225 L CA -0.932 53.777 54.840 -0.219 0.000 0.848 225 L CB 0.603 42.584 42.059 -0.130 0.000 1.226 225 L HN 0.158 nan 8.230 nan 0.000 0.429 226 H N 0.574 119.653 119.070 0.015 0.000 2.693 226 H HA 0.445 5.029 4.556 0.046 0.000 0.348 226 H C 0.097 175.429 175.328 0.007 0.000 1.222 226 H CA -0.542 55.513 56.048 0.012 0.000 1.270 226 H CB 2.030 31.794 29.762 0.003 0.000 1.798 226 H HN 0.497 nan 8.280 nan 0.000 0.592 227 T N -1.573 113.074 114.554 0.155 0.000 2.770 227 T HA -0.022 4.356 4.350 0.047 0.000 0.281 227 T C 1.308 175.994 174.700 -0.023 0.000 0.981 227 T CA -0.665 61.475 62.100 0.067 0.000 0.955 227 T CB 0.692 69.630 68.868 0.117 0.000 1.060 227 T HN 0.738 nan 8.240 nan 0.000 0.531 228 E N 0.129 120.226 120.200 -0.172 0.000 2.409 228 E HA -0.197 4.181 4.350 0.047 0.000 0.198 228 E C 1.243 177.693 176.600 -0.250 0.000 1.024 228 E CA 0.969 57.238 56.400 -0.219 0.000 0.861 228 E CB -0.427 29.114 29.700 -0.264 0.000 0.788 228 E HN 0.783 nan 8.360 nan 0.000 0.521 229 H N 0.280 119.339 119.070 -0.020 0.000 2.470 229 H HA 0.019 4.603 4.556 0.047 0.000 0.289 229 H C 2.117 177.394 175.328 -0.086 0.000 1.033 229 H CA 0.846 56.864 56.048 -0.051 0.000 1.331 229 H CB 0.017 29.743 29.762 -0.060 0.000 1.414 229 H HN 0.172 nan 8.280 nan 0.000 0.545 230 L N 1.093 122.312 121.223 -0.007 0.000 2.017 230 L HA -0.019 4.349 4.340 0.047 0.000 0.208 230 L C 2.510 179.282 176.870 -0.164 0.000 1.073 230 L CA 1.811 56.567 54.840 -0.140 0.000 0.745 230 L CB -1.021 40.869 42.059 -0.282 0.000 0.894 230 L HN 0.241 nan 8.230 nan 0.000 0.432 231 G N -0.247 108.485 108.800 -0.114 0.000 2.586 231 G HA2 -0.276 3.712 3.960 0.047 0.000 0.218 231 G HA3 -0.276 3.712 3.960 0.047 0.000 0.218 231 G C -0.501 174.348 174.900 -0.084 0.000 1.216 231 G CA 1.122 46.163 45.100 -0.099 0.000 0.786 231 G HN 0.374 nan 8.290 nan 0.000 0.583 232 P HA -0.114 nan 4.420 nan 0.000 0.216 232 P C 2.093 179.367 177.300 -0.043 0.000 1.150 232 P CA 1.180 64.256 63.100 -0.040 0.000 0.843 232 P CB -0.126 31.560 31.700 -0.022 0.000 0.787 233 M N -1.286 118.280 119.600 -0.057 0.000 2.117 233 M HA -0.149 4.359 4.480 0.047 0.000 0.262 233 M C 1.830 178.082 176.300 -0.079 0.000 1.065 233 M CA 1.806 57.069 55.300 -0.062 0.000 1.114 233 M CB -0.557 31.993 32.600 -0.084 0.000 1.361 233 M HN -0.099 nan 8.290 nan 0.000 0.408 234 L N -0.427 120.707 121.223 -0.147 0.000 2.093 234 L HA -0.144 4.224 4.340 0.047 0.000 0.208 234 L C 2.687 179.538 176.870 -0.033 0.000 1.085 234 L CA 1.026 55.768 54.840 -0.163 0.000 0.755 234 L CB -0.901 40.977 42.059 -0.301 0.000 0.904 234 L HN 0.350 nan 8.230 nan 0.000 0.435 235 A N 0.082 122.888 122.820 -0.023 0.000 1.902 235 A HA -0.252 4.096 4.320 0.047 0.000 0.217 235 A C 2.193 179.819 177.584 0.070 0.000 1.181 235 A CA 1.908 53.957 52.037 0.020 0.000 0.623 235 A CB -0.408 18.588 19.000 -0.007 0.000 0.818 235 A HN 0.399 nan 8.150 nan 0.000 0.443 236 E N -0.250 119.984 120.200 0.056 0.000 2.047 236 E HA -0.192 4.186 4.350 0.047 0.000 0.191 236 E C 1.987 178.677 176.600 0.149 0.000 0.987 236 E CA 1.711 58.180 56.400 0.114 0.000 0.799 236 E CB -0.394 29.345 29.700 0.066 0.000 0.752 236 E HN 0.569 nan 8.360 nan 0.000 0.449 237 M N -0.140 119.526 119.600 0.110 0.000 2.117 237 M HA -0.248 4.260 4.480 0.047 0.000 0.262 237 M C 2.073 178.480 176.300 0.177 0.000 1.065 237 M CA 1.838 57.233 55.300 0.158 0.000 1.114 237 M CB -0.016 32.685 32.600 0.168 0.000 1.361 237 M HN 0.138 nan 8.290 nan 0.000 0.408 238 Q N -1.205 118.703 119.800 0.180 0.000 2.119 238 Q HA -0.220 4.148 4.340 0.047 0.000 0.201 238 Q C 1.864 177.875 176.000 0.018 0.000 0.972 238 Q CA 1.820 57.696 55.803 0.121 0.000 0.847 238 Q CB -0.441 28.388 28.738 0.152 0.000 0.903 238 Q HN 0.677 nan 8.270 nan 0.000 0.433 239 Y N 1.201 121.485 120.300 -0.026 0.000 2.163 239 Y HA -0.162 4.415 4.550 0.046 0.000 0.288 239 Y C 1.672 177.534 175.900 -0.063 0.000 1.136 239 Y CA 1.227 59.302 58.100 -0.041 0.000 1.147 239 Y CB -0.246 38.200 38.460 -0.024 0.000 0.987 239 Y HN -0.005 nan 8.280 nan 0.000 0.509 240 L N 0.235 121.293 121.223 -0.275 0.000 2.191 240 L HA -0.206 4.162 4.340 0.047 0.000 0.212 240 L C 2.440 179.111 176.870 -0.332 0.000 1.103 240 L CA 1.453 56.087 54.840 -0.343 0.000 0.769 240 L CB -0.485 41.513 42.059 -0.102 0.000 0.908 240 L HN 0.268 nan 8.230 nan 0.000 0.438 241 Q N 0.366 119.950 119.800 -0.360 0.000 2.123 241 Q HA -0.127 4.241 4.340 0.047 0.000 0.199 241 Q C 2.225 178.006 176.000 -0.365 0.000 0.966 241 Q CA 1.517 57.023 55.803 -0.496 0.000 0.845 241 Q CB 0.057 28.200 28.738 -0.992 0.000 0.907 241 Q HN 0.314 nan 8.270 nan 0.000 0.439 242 R N -0.724 119.584 120.500 -0.320 0.000 2.073 242 R HA -0.038 4.330 4.340 0.047 0.000 0.229 242 R C 2.179 178.336 176.300 -0.239 0.000 1.120 242 R CA 1.523 57.484 56.100 -0.231 0.000 0.967 242 R CB -0.206 30.007 30.300 -0.145 0.000 0.862 242 R HN 0.353 nan 8.270 nan 0.000 0.436 243 V N -1.530 118.160 119.914 -0.373 0.000 3.174 243 V HA 0.129 4.277 4.120 0.047 0.000 0.254 243 V C 0.816 176.778 176.094 -0.220 0.000 1.120 243 V CA 0.415 62.531 62.300 -0.307 0.000 1.114 243 V CB -0.136 31.419 31.823 -0.448 0.000 0.756 243 V HN -0.019 nan 8.190 nan 0.000 0.467 244 L N 0.000 121.085 121.223 -0.231 0.000 2.949 244 L HA 0.000 4.368 4.340 0.047 0.000 0.249 244 L CA 0.000 54.750 54.840 -0.150 0.000 0.813 244 L CB 0.000 41.979 42.059 -0.134 0.000 0.961 244 L HN 0.000 nan 8.230 nan 0.000 0.502