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 1spq_1_B DATA FIRST_RESID 2 DATA SEQUENCE APRKFFVGGN WKMNGDKKSL GELIHTLNGA KLSADTEVVC GAPSIYLDFA DATA SEQUENCE RQKLDAKIGV AAQNCYKVPK GAFTGEISPA MIKDIGAAWV ILGHSERRHV DATA SEQUENCE FGESDELIGQ KVAHALAEGL GVIACIGEKL DEREAGITEK VVFEQTKAIA DATA SEQUENCE DNVKDWSKVV LAYEPVWXXX XXXXXTPQQA QEVHEKLRGW LKSHVSDAVA DATA SEQUENCE QSTRIIYGGS VTGGNCKELA SQHDVDGFLV GGASLKPEFV DIINAKH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.602 177.584 0.031 0.000 1.274 2 A CA 0.000 52.053 52.037 0.027 0.000 0.836 2 A CB 0.000 19.011 19.000 0.018 0.000 0.831 3 P HA 0.538 nan 4.420 nan 0.000 0.274 3 P C -0.836 176.501 177.300 0.061 0.000 1.246 3 P CA -0.389 62.736 63.100 0.042 0.000 0.795 3 P CB 0.294 32.018 31.700 0.040 0.000 1.006 4 R N 0.801 121.344 120.500 0.072 0.000 2.316 4 R HA 0.197 4.528 4.340 -0.015 0.000 0.314 4 R C 0.599 176.975 176.300 0.128 0.000 1.069 4 R CA -0.407 55.748 56.100 0.091 0.000 0.959 4 R CB 0.550 30.901 30.300 0.085 0.000 0.987 4 R HN 0.430 nan 8.270 nan 0.000 0.446 5 K N 3.666 124.149 120.400 0.139 0.000 2.379 5 K HA 0.007 4.319 4.320 -0.015 0.000 0.284 5 K C -0.466 176.275 176.600 0.235 0.000 1.044 5 K CA -0.249 56.145 56.287 0.179 0.000 0.974 5 K CB 0.401 33.000 32.500 0.166 0.000 0.962 5 K HN 0.309 nan 8.250 nan 0.000 0.474 6 F N 4.962 124.960 119.950 0.080 0.000 2.572 6 F HA 0.109 4.627 4.527 -0.015 0.000 0.370 6 F C -0.604 175.261 175.800 0.108 0.000 1.103 6 F CA 0.352 58.390 58.000 0.063 0.000 1.286 6 F CB 0.199 39.212 39.000 0.022 0.000 1.105 6 F HN 0.442 nan 8.300 nan 0.000 0.583 7 F N 6.316 125.938 119.950 -0.547 0.000 2.536 7 F HA 0.600 5.118 4.527 -0.015 0.000 0.322 7 F C -1.740 173.767 175.800 -0.488 0.000 1.144 7 F CA -0.844 56.925 58.000 -0.385 0.000 0.924 7 F CB 1.266 40.109 39.000 -0.262 0.000 1.181 7 F HN 0.113 nan 8.300 nan 0.000 0.438 8 V N 5.723 125.276 119.914 -0.602 0.000 2.409 8 V HA 0.657 4.769 4.120 -0.015 0.000 0.290 8 V C 0.201 176.092 176.094 -0.339 0.000 1.017 8 V CA -0.624 61.483 62.300 -0.320 0.000 0.841 8 V CB 1.295 33.003 31.823 -0.192 0.000 1.003 8 V HN 0.962 nan 8.190 nan 0.000 0.426 9 G N 2.617 111.354 108.800 -0.105 0.000 2.389 9 G HA2 0.633 4.585 3.960 -0.015 0.000 0.328 9 G HA3 0.633 4.585 3.960 -0.015 0.000 0.328 9 G C -0.077 174.923 174.900 0.167 0.000 1.133 9 G CA -0.483 44.602 45.100 -0.026 0.000 0.891 9 G HN 0.982 nan 8.290 nan 0.000 0.485 10 G N 0.377 109.209 108.800 0.053 0.000 2.605 10 G HA2 0.381 4.332 3.960 -0.015 0.000 0.304 10 G HA3 0.381 4.332 3.960 -0.015 0.000 0.304 10 G C -0.712 174.061 174.900 -0.211 0.000 1.333 10 G CA -0.613 44.395 45.100 -0.154 0.000 0.973 10 G HN 0.538 nan 8.290 nan 0.000 0.507 11 N N 2.465 121.121 118.700 -0.074 0.000 2.500 11 N HA 0.145 4.876 4.740 -0.015 0.000 0.236 11 N C 0.668 176.224 175.510 0.076 0.000 1.022 11 N CA -1.089 51.926 53.050 -0.058 0.000 0.935 11 N CB 0.486 38.981 38.487 0.014 0.000 1.147 11 N HN 0.511 nan 8.380 nan 0.000 0.512 12 W N 3.596 124.838 121.300 -0.097 0.000 2.595 12 W HA 0.113 4.763 4.660 -0.016 0.000 0.257 12 W C 1.020 177.504 176.519 -0.058 0.000 1.267 12 W CA -0.256 57.037 57.345 -0.087 0.000 1.300 12 W CB -0.735 28.685 29.460 -0.067 0.000 1.120 12 W HN 0.514 nan 8.180 nan 0.000 0.618 13 K N -1.351 119.123 120.400 0.124 0.000 1.850 13 K HA -0.328 3.983 4.320 -0.015 0.000 0.415 13 K C 0.310 176.961 176.600 0.086 0.000 1.767 13 K CA 1.218 57.531 56.287 0.043 0.000 0.759 13 K CB -1.489 31.019 32.500 0.013 0.000 1.141 13 K HN -0.001 nan 8.250 nan 0.000 0.757 14 M N 2.622 122.259 119.600 0.061 0.000 3.422 14 M HA 0.097 4.569 4.480 -0.015 0.000 0.248 14 M C -1.060 175.287 176.300 0.077 0.000 1.433 14 M CA 0.154 55.498 55.300 0.073 0.000 1.592 14 M CB -0.434 32.199 32.600 0.054 0.000 1.078 14 M HN 0.280 nan 8.290 nan 0.000 0.578 15 N N 1.453 120.215 118.700 0.103 0.000 2.277 15 N HA 0.756 5.487 4.740 -0.015 0.000 0.286 15 N C -0.817 174.726 175.510 0.055 0.000 1.140 15 N CA -0.141 52.943 53.050 0.057 0.000 0.799 15 N CB 2.322 40.816 38.487 0.012 0.000 1.596 15 N HN 0.635 nan 8.380 nan 0.000 0.473 16 G N 1.097 109.889 108.800 -0.013 0.000 2.617 16 G HA2 0.016 3.967 3.960 -0.015 0.000 0.686 16 G HA3 0.016 3.967 3.960 -0.015 0.000 0.686 16 G C -1.681 173.154 174.900 -0.108 0.000 1.214 16 G CA -0.717 44.313 45.100 -0.116 0.000 0.796 16 G HN 0.779 nan 8.290 nan 0.000 0.654 17 D N -0.613 119.640 120.400 -0.246 0.000 2.585 17 D HA 0.598 5.230 4.640 -0.015 0.000 0.254 17 D C 1.239 177.199 176.300 -0.568 0.000 1.067 17 D CA -0.840 52.972 54.000 -0.313 0.000 1.090 17 D CB 0.820 41.561 40.800 -0.099 0.000 1.408 17 D HN 0.471 nan 8.370 nan 0.000 0.554 18 K N -0.580 119.492 120.400 -0.547 0.000 2.063 18 K HA -0.191 4.120 4.320 -0.015 0.000 0.208 18 K C 1.795 178.227 176.600 -0.280 0.000 1.048 18 K CA 1.531 57.433 56.287 -0.642 0.000 0.928 18 K CB -0.058 32.123 32.500 -0.532 0.000 0.713 18 K HN 0.412 nan 8.250 nan 0.000 0.442 19 K N 0.743 121.035 120.400 -0.179 0.000 2.001 19 K HA -0.152 4.160 4.320 -0.015 0.000 0.208 19 K C 2.228 178.770 176.600 -0.096 0.000 1.048 19 K CA 1.975 58.206 56.287 -0.094 0.000 0.932 19 K CB -0.127 32.326 32.500 -0.078 0.000 0.715 19 K HN 0.146 nan 8.250 nan 0.000 0.437 20 S N 0.696 116.311 115.700 -0.141 0.000 2.383 20 S HA -0.097 4.364 4.470 -0.015 0.000 0.227 20 S C 2.072 176.560 174.600 -0.187 0.000 1.026 20 S CA 0.950 59.059 58.200 -0.151 0.000 0.981 20 S CB -0.508 62.596 63.200 -0.161 0.000 0.818 20 S HN 0.354 nan 8.310 nan 0.000 0.472 21 L N 1.175 122.262 121.223 -0.228 0.000 2.156 21 L HA 0.121 4.452 4.340 -0.015 0.000 0.208 21 L C 2.983 179.839 176.870 -0.022 0.000 1.095 21 L CA 0.965 55.661 54.840 -0.239 0.000 0.770 21 L CB -1.114 40.792 42.059 -0.255 0.000 0.914 21 L HN 0.539 nan 8.230 nan 0.000 0.439 22 G N -0.214 108.658 108.800 0.121 0.000 2.422 22 G HA2 -0.220 3.731 3.960 -0.015 0.000 0.218 22 G HA3 -0.220 3.731 3.960 -0.015 0.000 0.218 22 G C 1.412 176.347 174.900 0.059 0.000 1.146 22 G CA 0.425 45.623 45.100 0.163 0.000 0.769 22 G HN 0.389 nan 8.290 nan 0.000 0.547 23 E N -0.210 119.992 120.200 0.004 0.000 2.072 23 E HA -0.042 4.299 4.350 -0.015 0.000 0.191 23 E C 2.389 179.005 176.600 0.026 0.000 0.985 23 E CA 0.538 56.940 56.400 0.003 0.000 0.801 23 E CB -0.188 29.488 29.700 -0.040 0.000 0.750 23 E HN 0.411 nan 8.360 nan 0.000 0.452 24 L N 0.933 122.117 121.223 -0.065 0.000 2.042 24 L HA -0.202 4.129 4.340 -0.015 0.000 0.210 24 L C 2.229 179.088 176.870 -0.017 0.000 1.076 24 L CA 1.238 56.016 54.840 -0.104 0.000 0.749 24 L CB -0.076 41.790 42.059 -0.320 0.000 0.893 24 L HN 0.148 nan 8.230 nan 0.000 0.432 25 I N -0.830 119.746 120.570 0.009 0.000 2.252 25 I HA -0.330 3.831 4.170 -0.015 0.000 0.245 25 I C 2.474 178.629 176.117 0.063 0.000 1.102 25 I CA 1.384 62.721 61.300 0.061 0.000 1.385 25 I CB -0.416 37.611 38.000 0.045 0.000 1.064 25 I HN 0.418 nan 8.210 nan 0.000 0.414 26 H N 0.773 119.838 119.070 -0.008 0.000 2.319 26 H HA -0.197 4.350 4.556 -0.015 0.000 0.297 26 H C 2.176 177.509 175.328 0.007 0.000 1.097 26 H CA 2.505 58.550 56.048 -0.004 0.000 1.285 26 H CB -0.277 29.480 29.762 -0.008 0.000 1.368 26 H HN 0.122 nan 8.280 nan 0.000 0.495 27 T N 0.898 115.404 114.554 -0.080 0.000 2.746 27 T HA -0.085 4.257 4.350 -0.015 0.000 0.267 27 T C 2.204 176.861 174.700 -0.072 0.000 1.039 27 T CA 1.382 63.419 62.100 -0.105 0.000 1.142 27 T CB -0.220 68.659 68.868 0.018 0.000 0.866 27 T HN 0.255 nan 8.240 nan 0.000 0.444 28 L N 0.962 122.185 121.223 -0.000 0.000 2.056 28 L HA -0.062 4.269 4.340 -0.015 0.000 0.207 28 L C 2.495 179.365 176.870 -0.000 0.000 1.078 28 L CA 0.899 55.765 54.840 0.044 0.000 0.749 28 L CB -0.602 41.535 42.059 0.129 0.000 0.901 28 L HN 0.182 nan 8.230 nan 0.000 0.433 29 N N 0.505 119.188 118.700 -0.029 0.000 2.205 29 N HA -0.126 4.605 4.740 -0.015 0.000 0.186 29 N C 1.693 177.159 175.510 -0.073 0.000 1.015 29 N CA 1.503 54.528 53.050 -0.042 0.000 0.862 29 N CB -0.344 38.117 38.487 -0.042 0.000 0.986 29 N HN 0.341 nan 8.380 nan 0.000 0.429 30 G N -1.202 107.517 108.800 -0.134 0.000 2.986 30 G HA2 0.386 4.337 3.960 -0.015 0.000 0.213 30 G HA3 0.386 4.337 3.960 -0.015 0.000 0.213 30 G C 0.340 175.193 174.900 -0.078 0.000 1.156 30 G CA 0.318 45.339 45.100 -0.132 0.000 0.763 30 G HN 0.421 nan 8.290 nan 0.000 0.547 31 A N 0.420 123.206 122.820 -0.057 0.000 2.271 31 A HA 0.660 4.971 4.320 -0.015 0.000 0.288 31 A C -0.032 177.540 177.584 -0.020 0.000 1.094 31 A CA -0.513 51.504 52.037 -0.033 0.000 0.828 31 A CB 0.716 19.703 19.000 -0.022 0.000 1.091 31 A HN 0.033 nan 8.150 nan 0.000 0.493 32 K N 1.740 122.133 120.400 -0.013 0.000 2.263 32 K HA 0.414 4.726 4.320 -0.015 0.000 0.282 32 K C -1.112 175.486 176.600 -0.004 0.000 1.089 32 K CA 0.349 56.635 56.287 -0.002 0.000 0.907 32 K CB 0.423 32.926 32.500 0.006 0.000 1.148 32 K HN 0.536 nan 8.250 nan 0.000 0.470 33 L N 1.257 122.479 121.223 -0.001 0.000 2.322 33 L HA 0.260 4.592 4.340 -0.015 0.000 0.281 33 L C 0.751 177.637 176.870 0.027 0.000 1.014 33 L CA -0.903 53.930 54.840 -0.011 0.000 0.815 33 L CB 1.861 43.907 42.059 -0.023 0.000 1.247 33 L HN 0.506 nan 8.230 nan 0.000 0.421 34 S N 1.666 117.393 115.700 0.046 0.000 2.563 34 S HA 0.062 4.524 4.470 -0.015 0.000 0.294 34 S C 1.245 175.912 174.600 0.110 0.000 1.279 34 S CA 0.194 58.493 58.200 0.165 0.000 1.069 34 S CB 0.987 64.334 63.200 0.244 0.000 0.828 34 S HN 0.735 nan 8.310 nan 0.000 0.497 35 A N 4.133 127.013 122.820 0.099 0.000 2.121 35 A HA -0.005 4.306 4.320 -0.015 0.000 0.218 35 A C 1.427 179.058 177.584 0.079 0.000 1.154 35 A CA 1.202 53.279 52.037 0.067 0.000 0.679 35 A CB -0.202 18.826 19.000 0.045 0.000 0.795 35 A HN 0.854 nan 8.150 nan 0.000 0.458 36 D N -0.252 120.215 120.400 0.111 0.000 2.342 36 D HA 0.089 4.720 4.640 -0.015 0.000 0.221 36 D C -0.344 176.056 176.300 0.166 0.000 1.101 36 D CA 0.498 54.571 54.000 0.122 0.000 0.837 36 D CB 0.290 41.155 40.800 0.108 0.000 0.938 36 D HN 0.184 nan 8.370 nan 0.000 0.508 37 T N 0.664 115.306 114.554 0.146 0.000 2.770 37 T HA 0.175 4.516 4.350 -0.015 0.000 0.283 37 T C -0.025 174.694 174.700 0.031 0.000 0.988 37 T CA -0.603 61.586 62.100 0.147 0.000 0.957 37 T CB 2.333 71.287 68.868 0.142 0.000 0.930 37 T HN -0.051 nan 8.240 nan 0.000 0.443 38 E N 3.425 123.620 120.200 -0.009 0.000 2.129 38 E HA 0.346 4.688 4.350 -0.015 0.000 0.283 38 E C -0.837 175.519 176.600 -0.407 0.000 1.080 38 E CA -0.433 55.897 56.400 -0.117 0.000 0.867 38 E CB 0.410 30.123 29.700 0.021 0.000 1.056 38 E HN 0.297 nan 8.360 nan 0.000 0.404 39 V N 5.001 124.732 119.914 -0.306 0.000 2.483 39 V HA 0.415 4.527 4.120 -0.015 0.000 0.295 39 V C -0.287 175.606 176.094 -0.335 0.000 1.035 39 V CA -0.732 61.371 62.300 -0.328 0.000 0.896 39 V CB 1.733 33.471 31.823 -0.141 0.000 0.986 39 V HN 0.476 nan 8.190 nan 0.000 0.447 40 V N 3.050 122.734 119.914 -0.383 0.000 2.686 40 V HA 0.391 4.503 4.120 -0.015 0.000 0.306 40 V C -0.608 175.372 176.094 -0.190 0.000 1.065 40 V CA -0.488 61.619 62.300 -0.321 0.000 0.894 40 V CB 2.077 33.549 31.823 -0.584 0.000 1.004 40 V HN 0.972 nan 8.190 nan 0.000 0.424 41 C N 3.449 122.631 119.300 -0.198 0.000 2.322 41 C HA 0.749 5.200 4.460 -0.015 0.000 0.324 41 C C 0.944 175.586 174.990 -0.581 0.000 1.284 41 C CA -0.675 58.108 59.018 -0.392 0.000 1.606 41 C CB 0.681 28.209 27.740 -0.353 0.000 2.251 41 C HN 1.087 nan 8.230 nan 0.000 0.502 42 G N 2.594 110.963 108.800 -0.719 0.000 2.504 42 G HA2 0.573 4.524 3.960 -0.015 0.000 0.326 42 G HA3 0.573 4.524 3.960 -0.015 0.000 0.326 42 G C -0.092 174.386 174.900 -0.702 0.000 1.073 42 G CA 0.042 44.816 45.100 -0.542 0.000 1.030 42 G HN 1.097 nan 8.290 nan 0.000 0.448 43 A N 4.600 127.100 122.820 -0.532 0.000 2.295 43 A HA 0.900 5.211 4.320 -0.015 0.000 0.318 43 A C -2.351 175.251 177.584 0.031 0.000 1.134 43 A CA -1.601 50.289 52.037 -0.244 0.000 0.827 43 A CB 1.102 20.026 19.000 -0.125 0.000 1.136 43 A HN 0.477 nan 8.150 nan 0.000 0.493 44 P HA 0.022 nan 4.420 nan 0.000 0.267 44 P C 1.027 178.372 177.300 0.074 0.000 1.200 44 P CA 0.558 63.742 63.100 0.139 0.000 0.772 44 P CB 0.663 32.502 31.700 0.233 0.000 0.855 45 S N 2.695 118.392 115.700 -0.004 0.000 2.383 45 S HA -0.211 4.250 4.470 -0.015 0.000 0.229 45 S C 1.816 176.388 174.600 -0.048 0.000 1.030 45 S CA 1.020 59.207 58.200 -0.021 0.000 1.002 45 S CB -1.306 61.868 63.200 -0.042 0.000 0.829 45 S HN 0.515 nan 8.310 nan 0.000 0.467 46 I N -0.407 120.070 120.570 -0.156 0.000 2.916 46 I HA -0.068 4.093 4.170 -0.015 0.000 0.267 46 I C 0.684 176.603 176.117 -0.330 0.000 1.263 46 I CA 1.038 62.157 61.300 -0.302 0.000 1.471 46 I CB 0.035 37.744 38.000 -0.485 0.000 1.089 46 I HN 0.250 nan 8.210 nan 0.000 0.468 47 Y N -0.700 119.648 120.300 0.081 0.000 2.612 47 Y HA 0.258 4.799 4.550 -0.015 0.000 0.250 47 Y C 1.500 177.531 175.900 0.219 0.000 1.175 47 Y CA -0.410 57.785 58.100 0.159 0.000 1.205 47 Y CB -0.246 38.333 38.460 0.198 0.000 1.201 47 Y HN 0.012 nan 8.280 nan 0.000 0.532 48 L N -0.270 121.091 121.223 0.230 0.000 2.027 48 L HA -0.196 4.135 4.340 -0.015 0.000 0.206 48 L C 2.330 179.296 176.870 0.159 0.000 1.074 48 L CA 1.680 56.613 54.840 0.155 0.000 0.745 48 L CB -0.188 41.915 42.059 0.075 0.000 0.898 48 L HN 0.170 nan 8.230 nan 0.000 0.433 49 D N -0.051 120.446 120.400 0.162 0.000 2.092 49 D HA -0.271 4.360 4.640 -0.015 0.000 0.193 49 D C 2.074 178.488 176.300 0.190 0.000 0.994 49 D CA 1.307 55.394 54.000 0.145 0.000 0.828 49 D CB -0.099 40.779 40.800 0.131 0.000 0.963 49 D HN 0.210 nan 8.370 nan 0.000 0.450 50 F N 1.341 121.365 119.950 0.122 0.000 2.120 50 F HA -0.245 4.273 4.527 -0.015 0.000 0.300 50 F C 2.131 178.007 175.800 0.126 0.000 1.095 50 F CA 2.241 60.320 58.000 0.131 0.000 1.249 50 F CB -0.456 38.657 39.000 0.189 0.000 0.995 50 F HN 0.010 nan 8.300 nan 0.000 0.480 51 A N 0.137 123.059 122.820 0.170 0.000 1.898 51 A HA -0.167 4.144 4.320 -0.015 0.000 0.216 51 A C 2.181 179.761 177.584 -0.006 0.000 1.181 51 A CA 1.670 53.752 52.037 0.075 0.000 0.620 51 A CB -0.733 18.395 19.000 0.214 0.000 0.819 51 A HN 0.406 nan 8.150 nan 0.000 0.442 52 R N 0.083 120.596 120.500 0.022 0.000 2.092 52 R HA -0.085 4.246 4.340 -0.015 0.000 0.231 52 R C 2.196 178.486 176.300 -0.016 0.000 1.119 52 R CA 1.984 58.091 56.100 0.011 0.000 0.970 52 R CB -0.653 29.665 30.300 0.030 0.000 0.864 52 R HN 0.681 nan 8.270 nan 0.000 0.440 53 Q N -0.296 119.483 119.800 -0.035 0.000 2.135 53 Q HA -0.137 4.194 4.340 -0.015 0.000 0.204 53 Q C 1.454 177.393 176.000 -0.101 0.000 0.981 53 Q CA 1.504 57.273 55.803 -0.056 0.000 0.856 53 Q CB 0.056 28.766 28.738 -0.046 0.000 0.902 53 Q HN 0.152 nan 8.270 nan 0.000 0.425 54 K N -0.095 120.193 120.400 -0.186 0.000 2.284 54 K HA 0.143 4.454 4.320 -0.015 0.000 0.198 54 K C 0.674 177.223 176.600 -0.085 0.000 1.048 54 K CA 0.206 56.380 56.287 -0.188 0.000 0.987 54 K CB 0.243 32.520 32.500 -0.373 0.000 0.800 54 K HN 0.155 nan 8.250 nan 0.000 0.486 55 L N 2.467 123.662 121.223 -0.047 0.000 2.371 55 L HA 0.076 4.407 4.340 -0.015 0.000 0.272 55 L C 0.690 177.563 176.870 0.005 0.000 1.124 55 L CA -0.450 54.392 54.840 0.003 0.000 0.816 55 L CB 0.504 42.585 42.059 0.035 0.000 1.129 55 L HN 0.086 nan 8.230 nan 0.000 0.448 56 D N 1.868 122.275 120.400 0.012 0.000 2.506 56 D HA -0.065 4.567 4.640 -0.015 0.000 0.234 56 D C 0.787 177.099 176.300 0.020 0.000 1.143 56 D CA 0.498 54.506 54.000 0.013 0.000 0.871 56 D CB 1.466 42.274 40.800 0.013 0.000 1.190 56 D HN 0.656 nan 8.370 nan 0.000 0.459 57 A N 4.538 127.370 122.820 0.020 0.000 2.070 57 A HA -0.200 4.111 4.320 -0.015 0.000 0.220 57 A C 1.989 179.595 177.584 0.036 0.000 1.159 57 A CA 1.713 53.766 52.037 0.027 0.000 0.656 57 A CB -0.403 18.611 19.000 0.023 0.000 0.800 57 A HN 0.770 nan 8.150 nan 0.000 0.453 58 K N -0.366 120.052 120.400 0.031 0.000 2.283 58 K HA 0.033 4.345 4.320 -0.015 0.000 0.202 58 K C 0.169 176.789 176.600 0.034 0.000 1.048 58 K CA 0.683 56.990 56.287 0.034 0.000 0.948 58 K CB -0.319 32.197 32.500 0.026 0.000 0.742 58 K HN 0.442 nan 8.250 nan 0.000 0.458 59 I N 2.327 122.915 120.570 0.030 0.000 2.353 59 I HA 0.201 4.362 4.170 -0.015 0.000 0.293 59 I C 0.582 176.721 176.117 0.037 0.000 0.992 59 I CA -0.860 60.453 61.300 0.022 0.000 1.268 59 I CB 1.611 39.631 38.000 0.033 0.000 1.387 59 I HN 0.143 nan 8.210 nan 0.000 0.478 60 G N 5.122 113.940 108.800 0.031 0.000 2.507 60 G HA2 0.525 4.476 3.960 -0.015 0.000 0.271 60 G HA3 0.525 4.476 3.960 -0.015 0.000 0.271 60 G C -0.697 174.227 174.900 0.040 0.000 1.189 60 G CA -0.280 44.879 45.100 0.098 0.000 0.859 60 G HN 0.371 nan 8.290 nan 0.000 0.542 61 V N 0.303 120.276 119.914 0.097 0.000 2.540 61 V HA 0.735 4.846 4.120 -0.015 0.000 0.302 61 V C 0.201 176.349 176.094 0.090 0.000 1.035 61 V CA -0.635 61.676 62.300 0.019 0.000 0.873 61 V CB 1.442 33.270 31.823 0.007 0.000 0.992 61 V HN 1.148 nan 8.190 nan 0.000 0.428 62 A N 3.387 126.208 122.820 0.002 0.000 2.355 62 A HA 0.943 5.254 4.320 -0.015 0.000 0.317 62 A C 0.039 177.614 177.584 -0.016 0.000 1.094 62 A CA -0.267 51.808 52.037 0.062 0.000 0.764 62 A CB 1.519 20.556 19.000 0.061 0.000 1.230 62 A HN 1.349 nan 8.150 nan 0.000 0.448 63 A N 0.875 123.709 122.820 0.024 0.000 2.386 63 A HA 0.437 4.748 4.320 -0.015 0.000 0.248 63 A C 0.635 178.215 177.584 -0.007 0.000 1.082 63 A CA -0.074 51.963 52.037 0.000 0.000 0.789 63 A CB 0.114 19.123 19.000 0.015 0.000 1.025 63 A HN 0.886 nan 8.150 nan 0.000 0.490 64 Q N -0.348 119.436 119.800 -0.027 0.000 2.392 64 Q HA 0.099 4.430 4.340 -0.015 0.000 0.203 64 Q C -0.331 175.656 176.000 -0.020 0.000 0.917 64 Q CA 0.323 56.106 55.803 -0.034 0.000 0.939 64 Q CB 0.218 28.919 28.738 -0.061 0.000 1.063 64 Q HN 0.732 nan 8.270 nan 0.000 0.516 65 N N -0.816 117.877 118.700 -0.012 0.000 3.521 65 N HA 0.211 4.942 4.740 -0.015 0.000 0.228 65 N C -1.878 173.636 175.510 0.007 0.000 1.328 65 N CA -0.558 52.489 53.050 -0.006 0.000 0.907 65 N CB 1.112 39.578 38.487 -0.036 0.000 1.487 65 N HN 0.136 nan 8.380 nan 0.000 0.503 66 C N -0.489 118.826 119.300 0.025 0.000 3.336 66 C HA 0.764 5.215 4.460 -0.015 0.000 0.339 66 C C -0.990 174.059 174.990 0.098 0.000 1.468 66 C CA -0.880 58.169 59.018 0.052 0.000 1.287 66 C CB 0.397 28.165 27.740 0.047 0.000 1.682 66 C HN 0.698 nan 8.230 nan 0.000 0.451 67 Y N 1.363 121.626 120.300 -0.061 0.000 2.593 67 Y HA 0.620 5.161 4.550 -0.015 0.000 0.330 67 Y C 1.435 177.273 175.900 -0.105 0.000 1.223 67 Y CA -0.499 57.523 58.100 -0.130 0.000 1.350 67 Y CB 1.232 39.561 38.460 -0.218 0.000 1.499 67 Y HN 0.846 nan 8.280 nan 0.000 0.554 68 K N 0.255 120.153 120.400 -0.836 0.000 2.387 68 K HA 0.432 4.743 4.320 -0.015 0.000 0.203 68 K C -1.009 175.054 176.600 -0.894 0.000 1.030 68 K CA 0.192 56.068 56.287 -0.686 0.000 1.099 68 K CB 0.071 32.133 32.500 -0.732 0.000 0.863 68 K HN 0.251 nan 8.250 nan 0.000 0.529 69 V N -3.495 116.019 119.914 -0.667 0.000 3.160 69 V HA 0.473 4.584 4.120 -0.015 0.000 0.310 69 V C -2.460 173.576 176.094 -0.097 0.000 1.181 69 V CA -2.125 59.832 62.300 -0.571 0.000 1.047 69 V CB 1.912 33.596 31.823 -0.231 0.000 1.068 69 V HN -0.215 nan 8.190 nan 0.000 0.441 70 P HA 0.116 nan 4.420 nan 0.000 0.222 70 P C -0.216 177.161 177.300 0.129 0.000 1.153 70 P CA 1.057 64.261 63.100 0.174 0.000 0.798 70 P CB 0.019 31.812 31.700 0.155 0.000 0.796 71 K N -3.202 117.277 120.400 0.131 0.000 2.578 71 K HA 0.700 5.011 4.320 -0.015 0.000 0.287 71 K C -0.493 176.239 176.600 0.219 0.000 1.010 71 K CA -0.909 55.466 56.287 0.146 0.000 0.889 71 K CB 1.340 33.896 32.500 0.093 0.000 1.514 71 K HN 0.032 nan 8.250 nan 0.000 0.424 72 G N -0.471 108.445 108.800 0.194 0.000 2.340 72 G HA2 0.336 4.287 3.960 -0.015 0.000 0.282 72 G HA3 0.336 4.287 3.960 -0.015 0.000 0.282 72 G C -1.512 173.339 174.900 -0.081 0.000 1.312 72 G CA -0.500 44.672 45.100 0.121 0.000 0.942 72 G HN 0.873 nan 8.290 nan 0.000 0.495 73 A N -0.094 122.428 122.820 -0.496 0.000 3.091 73 A HA 0.672 4.984 4.320 -0.015 0.000 0.264 73 A C -0.591 176.425 177.584 -0.947 0.000 1.673 73 A CA -0.029 51.659 52.037 -0.582 0.000 1.362 73 A CB -1.186 17.525 19.000 -0.482 0.000 1.137 73 A HN 0.969 nan 8.150 nan 0.000 0.617 74 F N 0.253 120.134 119.950 -0.114 0.000 2.622 74 F HA 0.200 4.718 4.527 -0.015 0.000 0.338 74 F C 0.686 176.384 175.800 -0.171 0.000 1.334 74 F CA -0.622 57.255 58.000 -0.206 0.000 1.179 74 F CB 0.549 39.315 39.000 -0.390 0.000 1.471 74 F HN 0.123 nan 8.300 nan 0.000 0.576 75 T N 1.244 115.771 114.554 -0.045 0.000 2.866 75 T HA 0.318 4.659 4.350 -0.015 0.000 0.293 75 T C 1.189 175.864 174.700 -0.043 0.000 1.005 75 T CA 1.789 63.863 62.100 -0.044 0.000 1.162 75 T CB 0.335 69.171 68.868 -0.054 0.000 0.968 75 T HN 1.008 nan 8.240 nan 0.000 0.530 76 G N 2.983 111.757 108.800 -0.044 0.000 2.194 76 G HA2 -0.176 3.775 3.960 -0.015 0.000 0.236 76 G HA3 -0.176 3.775 3.960 -0.015 0.000 0.236 76 G C 0.001 174.859 174.900 -0.071 0.000 0.987 76 G CA -0.318 44.747 45.100 -0.058 0.000 0.635 76 G HN 0.616 nan 8.290 nan 0.000 0.520 77 E N 0.267 120.428 120.200 -0.065 0.000 2.232 77 E HA 0.733 5.074 4.350 -0.015 0.000 0.265 77 E C 0.676 177.266 176.600 -0.018 0.000 1.001 77 E CA -0.335 56.021 56.400 -0.073 0.000 0.870 77 E CB 1.945 31.544 29.700 -0.169 0.000 1.175 77 E HN 0.848 nan 8.360 nan 0.000 0.407 78 I N -2.451 118.122 120.570 0.005 0.000 2.892 78 I HA 0.606 4.768 4.170 -0.015 0.000 0.306 78 I C -0.206 175.953 176.117 0.071 0.000 1.078 78 I CA -0.865 60.454 61.300 0.032 0.000 1.032 78 I CB 2.268 40.276 38.000 0.014 0.000 1.229 78 I HN 0.387 nan 8.210 nan 0.000 0.435 79 S N 2.109 117.855 115.700 0.077 0.000 2.621 79 S HA 0.646 5.107 4.470 -0.015 0.000 0.302 79 S C -2.219 172.421 174.600 0.067 0.000 1.093 79 S CA -1.419 56.843 58.200 0.104 0.000 1.017 79 S CB 1.727 65.006 63.200 0.132 0.000 1.077 79 S HN 0.572 nan 8.310 nan 0.000 0.517 80 P HA -0.083 nan 4.420 nan 0.000 0.216 80 P C 1.572 178.856 177.300 -0.027 0.000 1.150 80 P CA 2.053 65.141 63.100 -0.020 0.000 0.843 80 P CB -0.239 31.386 31.700 -0.124 0.000 0.787 81 A N -0.895 121.924 122.820 -0.002 0.000 1.908 81 A HA -0.227 4.084 4.320 -0.015 0.000 0.218 81 A C 2.190 179.778 177.584 0.007 0.000 1.181 81 A CA 2.122 54.158 52.037 -0.001 0.000 0.627 81 A CB -1.456 17.558 19.000 0.025 0.000 0.818 81 A HN 0.136 nan 8.150 nan 0.000 0.445 82 M N -0.972 118.641 119.600 0.021 0.000 2.175 82 M HA -0.058 4.413 4.480 -0.015 0.000 0.264 82 M C 2.044 178.352 176.300 0.014 0.000 1.063 82 M CA 1.366 56.678 55.300 0.020 0.000 1.119 82 M CB -0.462 32.154 32.600 0.027 0.000 1.377 82 M HN 0.387 nan 8.290 nan 0.000 0.415 83 I N 0.155 120.730 120.570 0.010 0.000 2.252 83 I HA -0.279 3.882 4.170 -0.015 0.000 0.245 83 I C 2.302 178.419 176.117 -0.000 0.000 1.102 83 I CA 1.379 62.683 61.300 0.008 0.000 1.385 83 I CB -0.316 37.688 38.000 0.006 0.000 1.064 83 I HN 0.230 nan 8.210 nan 0.000 0.414 84 K N 0.300 120.691 120.400 -0.016 0.000 2.097 84 K HA -0.242 4.069 4.320 -0.015 0.000 0.206 84 K C 1.752 178.347 176.600 -0.009 0.000 1.049 84 K CA 1.871 58.144 56.287 -0.024 0.000 0.933 84 K CB -0.293 32.182 32.500 -0.041 0.000 0.717 84 K HN 0.229 nan 8.250 nan 0.000 0.442 85 D N 1.317 121.716 120.400 -0.002 0.000 2.149 85 D HA -0.165 4.466 4.640 -0.015 0.000 0.198 85 D C 1.470 177.777 176.300 0.012 0.000 0.990 85 D CA 1.107 55.110 54.000 0.005 0.000 0.839 85 D CB 0.044 40.849 40.800 0.009 0.000 0.948 85 D HN 0.283 nan 8.370 nan 0.000 0.460 86 I N -3.578 117.003 120.570 0.017 0.000 3.793 86 I HA 0.460 4.621 4.170 -0.015 0.000 0.315 86 I C 1.457 177.589 176.117 0.025 0.000 1.275 86 I CA 0.499 61.815 61.300 0.026 0.000 1.214 86 I CB 0.219 38.241 38.000 0.038 0.000 1.018 86 I HN 0.077 nan 8.210 nan 0.000 0.439 87 G N 0.394 109.204 108.800 0.016 0.000 2.144 87 G HA2 -0.062 3.890 3.960 -0.015 0.000 0.218 87 G HA3 -0.062 3.890 3.960 -0.015 0.000 0.218 87 G C 0.343 175.255 174.900 0.020 0.000 0.988 87 G CA -0.151 44.957 45.100 0.014 0.000 0.659 87 G HN 0.951 nan 8.290 nan 0.000 0.522 88 A N -0.289 122.546 122.820 0.024 0.000 2.316 88 A HA 0.907 5.218 4.320 -0.015 0.000 0.284 88 A C 1.145 178.741 177.584 0.019 0.000 1.115 88 A CA 0.703 52.764 52.037 0.041 0.000 0.812 88 A CB 1.290 20.319 19.000 0.047 0.000 1.064 88 A HN 1.737 nan 8.150 nan 0.000 0.489 89 A N 0.796 123.641 122.820 0.041 0.000 2.469 89 A HA 0.476 4.787 4.320 -0.015 0.000 0.245 89 A C -0.256 177.167 177.584 -0.268 0.000 1.221 89 A CA -0.131 51.837 52.037 -0.115 0.000 0.946 89 A CB 0.101 19.010 19.000 -0.151 0.000 1.049 89 A HN 0.753 nan 8.150 nan 0.000 0.529 90 W N -2.526 118.774 121.300 -0.001 0.000 2.962 90 W HA 0.613 5.264 4.660 -0.014 0.000 0.341 90 W C -0.766 175.747 176.519 -0.010 0.000 1.155 90 W CA -0.721 56.629 57.345 0.008 0.000 1.165 90 W CB 1.814 31.303 29.460 0.048 0.000 1.435 90 W HN -0.034 nan 8.180 nan 0.000 0.546 91 V N 3.604 123.674 119.914 0.259 0.000 2.808 91 V HA 0.549 4.660 4.120 -0.015 0.000 0.308 91 V C -0.941 175.241 176.094 0.147 0.000 1.099 91 V CA -1.069 61.319 62.300 0.145 0.000 0.920 91 V CB 1.621 33.483 31.823 0.065 0.000 1.014 91 V HN 0.478 nan 8.190 nan 0.000 0.425 92 I N 7.057 127.686 120.570 0.098 0.000 2.371 92 I HA 0.421 4.583 4.170 -0.015 0.000 0.290 92 I C -0.489 175.667 176.117 0.066 0.000 1.028 92 I CA -0.051 61.299 61.300 0.085 0.000 1.345 92 I CB 0.998 39.044 38.000 0.075 0.000 1.407 92 I HN 0.394 nan 8.210 nan 0.000 0.501 93 L N 4.988 126.245 121.223 0.058 0.000 2.401 93 L HA 0.549 4.880 4.340 -0.015 0.000 0.266 93 L C 0.764 177.653 176.870 0.031 0.000 0.991 93 L CA -0.666 54.196 54.840 0.036 0.000 0.818 93 L CB 1.964 44.030 42.059 0.013 0.000 1.321 93 L HN 0.842 nan 8.230 nan 0.000 0.413 94 G N 0.330 109.146 108.800 0.028 0.000 2.160 94 G HA2 -0.267 3.684 3.960 -0.015 0.000 0.251 94 G HA3 -0.267 3.684 3.960 -0.015 0.000 0.251 94 G C 0.302 175.213 174.900 0.018 0.000 1.008 94 G CA 0.101 45.207 45.100 0.009 0.000 0.724 94 G HN 0.786 nan 8.290 nan 0.000 0.514 95 H N 1.227 120.286 119.070 -0.018 0.000 2.972 95 H HA 0.213 4.759 4.556 -0.016 0.000 0.343 95 H C 2.117 177.433 175.328 -0.020 0.000 1.054 95 H CA 1.101 57.141 56.048 -0.012 0.000 1.412 95 H CB 0.872 30.636 29.762 0.003 0.000 1.385 95 H HN 0.388 nan 8.280 nan 0.000 0.600 96 S N 3.145 118.801 115.700 -0.074 0.000 2.387 96 S HA -0.217 4.244 4.470 -0.015 0.000 0.230 96 S C 1.628 176.370 174.600 0.237 0.000 1.035 96 S CA 1.642 59.898 58.200 0.093 0.000 1.014 96 S CB -0.143 63.115 63.200 0.098 0.000 0.836 96 S HN 0.753 nan 8.310 nan 0.000 0.466 97 E N 0.829 121.288 120.200 0.431 0.000 2.106 97 E HA -0.029 4.312 4.350 -0.015 0.000 0.192 97 E C 2.453 179.213 176.600 0.266 0.000 0.984 97 E CA 0.763 57.328 56.400 0.275 0.000 0.806 97 E CB -0.011 29.808 29.700 0.199 0.000 0.750 97 E HN 0.309 nan 8.360 nan 0.000 0.458 98 R N 0.659 121.302 120.500 0.238 0.000 2.081 98 R HA -0.041 4.290 4.340 -0.015 0.000 0.235 98 R C 2.172 178.532 176.300 0.099 0.000 1.131 98 R CA 1.188 57.414 56.100 0.210 0.000 0.960 98 R CB -0.559 29.807 30.300 0.109 0.000 0.856 98 R HN 0.198 nan 8.270 nan 0.000 0.436 99 R N -0.590 119.857 120.500 -0.088 0.000 2.075 99 R HA -0.078 4.253 4.340 -0.015 0.000 0.232 99 R C 1.859 177.977 176.300 -0.304 0.000 1.126 99 R CA 1.628 57.538 56.100 -0.316 0.000 0.963 99 R CB -0.212 29.663 30.300 -0.708 0.000 0.858 99 R HN 0.506 nan 8.270 nan 0.000 0.435 100 H N -1.540 117.567 119.070 0.062 0.000 2.615 100 H HA 0.121 4.672 4.556 -0.009 0.000 0.275 100 H C 1.848 177.149 175.328 -0.046 0.000 0.981 100 H CA 0.172 56.230 56.048 0.017 0.000 1.252 100 H CB 0.639 30.413 29.762 0.021 0.000 1.447 100 H HN -0.106 nan 8.280 nan 0.000 0.498 101 V N -0.147 119.757 119.914 -0.017 0.000 2.500 101 V HA -0.092 4.019 4.120 -0.015 0.000 0.243 101 V C 0.850 176.638 176.094 -0.510 0.000 1.039 101 V CA 1.399 63.509 62.300 -0.316 0.000 1.053 101 V CB -0.144 31.376 31.823 -0.504 0.000 0.695 101 V HN 0.293 nan 8.190 nan 0.000 0.463 102 F N 0.410 120.376 119.950 0.027 0.000 2.678 102 F HA 0.521 5.041 4.527 -0.011 0.000 0.305 102 F C 1.736 177.543 175.800 0.011 0.000 1.090 102 F CA 0.424 58.434 58.000 0.016 0.000 1.272 102 F CB -0.042 38.963 39.000 0.009 0.000 1.060 102 F HN 0.225 nan 8.300 nan 0.000 0.576 103 G N 1.080 109.942 108.800 0.104 0.000 2.221 103 G HA2 -0.290 3.661 3.960 -0.015 0.000 0.265 103 G HA3 -0.290 3.661 3.960 -0.015 0.000 0.265 103 G C -0.034 174.901 174.900 0.058 0.000 1.041 103 G CA -0.250 44.890 45.100 0.066 0.000 0.807 103 G HN 0.410 nan 8.290 nan 0.000 0.502 104 E N 0.967 121.196 120.200 0.048 0.000 2.324 104 E HA 0.394 4.735 4.350 -0.015 0.000 0.271 104 E C 1.020 177.620 176.600 -0.000 0.000 1.028 104 E CA 0.385 56.803 56.400 0.031 0.000 0.890 104 E CB 0.801 30.519 29.700 0.031 0.000 1.004 104 E HN 0.556 nan 8.360 nan 0.000 0.431 105 S N 2.366 118.071 115.700 0.008 0.000 2.632 105 S HA 0.085 4.547 4.470 -0.015 0.000 0.267 105 S C 0.555 175.150 174.600 -0.008 0.000 1.276 105 S CA -0.794 57.408 58.200 0.003 0.000 0.998 105 S CB 1.186 64.393 63.200 0.011 0.000 0.953 105 S HN 0.360 nan 8.310 nan 0.000 0.547 106 D N 0.763 121.160 120.400 -0.004 0.000 2.123 106 D HA -0.130 4.501 4.640 -0.015 0.000 0.196 106 D C 1.698 177.990 176.300 -0.014 0.000 0.992 106 D CA 1.597 55.593 54.000 -0.007 0.000 0.833 106 D CB -0.283 40.519 40.800 0.003 0.000 0.954 106 D HN 0.828 nan 8.370 nan 0.000 0.455 107 E N -0.296 119.897 120.200 -0.011 0.000 2.077 107 E HA -0.159 4.182 4.350 -0.015 0.000 0.193 107 E C 2.050 178.627 176.600 -0.039 0.000 0.989 107 E CA 0.404 56.792 56.400 -0.019 0.000 0.800 107 E CB -0.044 29.649 29.700 -0.011 0.000 0.746 107 E HN 0.094 nan 8.360 nan 0.000 0.452 108 L N 1.155 122.355 121.223 -0.038 0.000 2.017 108 L HA -0.147 4.184 4.340 -0.015 0.000 0.208 108 L C 2.120 178.944 176.870 -0.076 0.000 1.073 108 L CA 1.536 56.337 54.840 -0.064 0.000 0.745 108 L CB -0.503 41.535 42.059 -0.034 0.000 0.894 108 L HN 0.183 nan 8.230 nan 0.000 0.432 109 I N -0.329 120.212 120.570 -0.049 0.000 2.208 109 I HA -0.244 3.917 4.170 -0.015 0.000 0.245 109 I C 2.470 178.554 176.117 -0.055 0.000 1.097 109 I CA 1.400 62.673 61.300 -0.046 0.000 1.363 109 I CB -1.037 36.945 38.000 -0.031 0.000 1.051 109 I HN 0.434 nan 8.210 nan 0.000 0.413 110 G N -0.166 108.603 108.800 -0.051 0.000 2.440 110 G HA2 -0.257 3.694 3.960 -0.015 0.000 0.218 110 G HA3 -0.257 3.694 3.960 -0.015 0.000 0.218 110 G C 1.566 176.425 174.900 -0.068 0.000 1.154 110 G CA 0.497 45.565 45.100 -0.053 0.000 0.767 110 G HN 0.409 nan 8.290 nan 0.000 0.552 111 Q N 0.068 119.818 119.800 -0.083 0.000 2.084 111 Q HA -0.049 4.282 4.340 -0.015 0.000 0.202 111 Q C 2.612 178.545 176.000 -0.112 0.000 0.978 111 Q CA 1.242 56.981 55.803 -0.108 0.000 0.844 111 Q CB -0.128 28.519 28.738 -0.152 0.000 0.898 111 Q HN 0.423 nan 8.270 nan 0.000 0.426 112 K N 0.054 120.382 120.400 -0.121 0.000 2.057 112 K HA -0.131 4.180 4.320 -0.015 0.000 0.207 112 K C 2.114 178.686 176.600 -0.046 0.000 1.049 112 K CA 1.338 57.570 56.287 -0.092 0.000 0.931 112 K CB -0.139 32.310 32.500 -0.085 0.000 0.714 112 K HN 0.023 nan 8.250 nan 0.000 0.440 113 V N 1.453 121.330 119.914 -0.062 0.000 2.287 113 V HA -0.288 3.823 4.120 -0.015 0.000 0.248 113 V C 2.378 178.419 176.094 -0.088 0.000 1.053 113 V CA 2.142 64.396 62.300 -0.078 0.000 1.027 113 V CB -0.721 31.045 31.823 -0.095 0.000 0.646 113 V HN 0.384 nan 8.190 nan 0.000 0.447 114 A N -0.731 122.045 122.820 -0.074 0.000 1.902 114 A HA -0.296 4.015 4.320 -0.015 0.000 0.217 114 A C 2.119 179.682 177.584 -0.035 0.000 1.181 114 A CA 2.350 54.346 52.037 -0.068 0.000 0.623 114 A CB -0.784 18.184 19.000 -0.053 0.000 0.818 114 A HN 0.745 nan 8.150 nan 0.000 0.443 115 H N -0.166 118.836 119.070 -0.114 0.000 2.333 115 H HA 0.153 4.700 4.556 -0.015 0.000 0.302 115 H C 2.198 177.467 175.328 -0.098 0.000 1.075 115 H CA 1.708 57.692 56.048 -0.107 0.000 1.348 115 H CB -0.363 29.323 29.762 -0.127 0.000 1.393 115 H HN 0.357 nan 8.280 nan 0.000 0.509 116 A N 0.684 123.414 122.820 -0.150 0.000 1.908 116 A HA -0.141 4.170 4.320 -0.015 0.000 0.218 116 A C 2.548 180.007 177.584 -0.208 0.000 1.181 116 A CA 1.764 53.684 52.037 -0.196 0.000 0.627 116 A CB -0.985 17.954 19.000 -0.101 0.000 0.818 116 A HN 0.478 nan 8.150 nan 0.000 0.445 117 L N -1.031 120.087 121.223 -0.175 0.000 2.056 117 L HA -0.140 4.191 4.340 -0.015 0.000 0.207 117 L C 3.059 179.828 176.870 -0.168 0.000 1.078 117 L CA 0.962 55.697 54.840 -0.175 0.000 0.749 117 L CB -0.484 41.472 42.059 -0.171 0.000 0.901 117 L HN 0.426 nan 8.230 nan 0.000 0.433 118 A N -0.638 122.086 122.820 -0.160 0.000 2.019 118 A HA -0.154 4.158 4.320 -0.015 0.000 0.219 118 A C 2.058 179.542 177.584 -0.167 0.000 1.164 118 A CA 1.256 53.211 52.037 -0.137 0.000 0.644 118 A CB -0.246 18.698 19.000 -0.093 0.000 0.805 118 A HN 0.333 nan 8.150 nan 0.000 0.449 119 E N -1.251 118.799 120.200 -0.251 0.000 2.502 119 E HA 0.150 4.491 4.350 -0.015 0.000 0.194 119 E C 1.112 177.604 176.600 -0.180 0.000 1.062 119 E CA 0.671 56.925 56.400 -0.243 0.000 0.867 119 E CB -0.064 29.417 29.700 -0.366 0.000 0.888 119 E HN 0.794 nan 8.360 nan 0.000 0.510 120 G N 1.259 109.954 108.800 -0.176 0.000 2.131 120 G HA2 -0.246 3.705 3.960 -0.015 0.000 0.223 120 G HA3 -0.246 3.705 3.960 -0.015 0.000 0.223 120 G C 0.166 174.946 174.900 -0.199 0.000 0.990 120 G CA -0.007 44.995 45.100 -0.164 0.000 0.671 120 G HN 0.168 nan 8.290 nan 0.000 0.521 121 L N 0.489 121.581 121.223 -0.218 0.000 2.379 121 L HA 0.680 5.012 4.340 -0.015 0.000 0.269 121 L C 1.389 178.046 176.870 -0.356 0.000 1.084 121 L CA -0.426 54.254 54.840 -0.266 0.000 0.802 121 L CB 1.212 43.160 42.059 -0.185 0.000 1.175 121 L HN 0.198 nan 8.230 nan 0.000 0.448 122 G N 0.921 109.352 108.800 -0.616 0.000 2.476 122 G HA2 0.479 4.430 3.960 -0.015 0.000 0.269 122 G HA3 0.479 4.430 3.960 -0.015 0.000 0.269 122 G C -0.823 173.959 174.900 -0.197 0.000 1.195 122 G CA -0.271 44.360 45.100 -0.781 0.000 0.843 122 G HN 0.306 nan 8.290 nan 0.000 0.545 123 V N 2.299 122.247 119.914 0.057 0.000 2.531 123 V HA 0.315 4.426 4.120 -0.015 0.000 0.301 123 V C -0.124 176.127 176.094 0.261 0.000 1.034 123 V CA -0.539 61.862 62.300 0.167 0.000 0.865 123 V CB 1.708 33.534 31.823 0.004 0.000 0.995 123 V HN 0.633 nan 8.190 nan 0.000 0.424 124 I N 4.517 125.226 120.570 0.231 0.000 2.287 124 I HA 0.538 4.699 4.170 -0.015 0.000 0.290 124 I C 0.643 176.788 176.117 0.047 0.000 1.069 124 I CA -0.091 61.257 61.300 0.081 0.000 1.237 124 I CB 1.135 39.164 38.000 0.047 0.000 1.418 124 I HN 0.690 nan 8.210 nan 0.000 0.481 125 A N 6.433 129.265 122.820 0.020 0.000 2.260 125 A HA 0.538 4.849 4.320 -0.015 0.000 0.308 125 A C -0.370 177.214 177.584 -0.000 0.000 1.254 125 A CA -0.369 51.673 52.037 0.008 0.000 0.874 125 A CB 0.301 19.298 19.000 -0.004 0.000 1.153 125 A HN 0.764 nan 8.150 nan 0.000 0.527 126 C N 3.346 122.640 119.300 -0.011 0.000 2.341 126 C HA 0.748 5.199 4.460 -0.015 0.000 0.338 126 C C 0.357 175.329 174.990 -0.029 0.000 1.257 126 C CA -0.451 58.543 59.018 -0.039 0.000 1.883 126 C CB -0.591 27.093 27.740 -0.093 0.000 2.334 126 C HN 0.772 nan 8.230 nan 0.000 0.524 127 I N 0.599 121.165 120.570 -0.008 0.000 2.934 127 I HA 1.031 5.192 4.170 -0.015 0.000 0.306 127 I C -0.192 175.959 176.117 0.057 0.000 1.110 127 I CA -0.471 60.849 61.300 0.033 0.000 1.019 127 I CB 2.372 40.407 38.000 0.058 0.000 1.227 127 I HN 0.799 nan 8.210 nan 0.000 0.434 128 G N 2.648 111.502 108.800 0.090 0.000 2.404 128 G HA2 0.356 4.308 3.960 -0.015 0.000 0.298 128 G HA3 0.356 4.308 3.960 -0.015 0.000 0.298 128 G C -1.985 172.991 174.900 0.127 0.000 1.577 128 G CA -0.677 44.473 45.100 0.083 0.000 0.847 128 G HN 0.954 nan 8.290 nan 0.000 0.598 129 E N 1.415 121.716 120.200 0.168 0.000 2.231 129 E HA 0.519 4.860 4.350 -0.015 0.000 0.277 129 E C -0.349 176.361 176.600 0.183 0.000 0.999 129 E CA -0.420 56.085 56.400 0.175 0.000 0.827 129 E CB 2.022 31.850 29.700 0.213 0.000 1.101 129 E HN 0.424 nan 8.360 nan 0.000 0.393 130 K N 1.313 121.776 120.400 0.105 0.000 2.117 130 K HA 0.121 4.433 4.320 -0.015 0.000 0.240 130 K C 1.048 177.739 176.600 0.152 0.000 1.031 130 K CA -0.666 55.665 56.287 0.074 0.000 0.909 130 K CB 0.504 32.949 32.500 -0.092 0.000 1.097 130 K HN 0.312 nan 8.250 nan 0.000 0.492 131 L N 1.880 123.161 121.223 0.098 0.000 2.017 131 L HA -0.205 4.126 4.340 -0.015 0.000 0.208 131 L C 1.463 178.271 176.870 -0.103 0.000 1.073 131 L CA 2.088 56.889 54.840 -0.066 0.000 0.745 131 L CB -0.736 41.288 42.059 -0.058 0.000 0.894 131 L HN 0.826 nan 8.230 nan 0.000 0.432 132 D N -1.225 119.141 120.400 -0.056 0.000 2.149 132 D HA -0.244 4.387 4.640 -0.015 0.000 0.198 132 D C 1.765 178.041 176.300 -0.040 0.000 0.990 132 D CA 1.673 55.642 54.000 -0.052 0.000 0.839 132 D CB -0.546 40.233 40.800 -0.035 0.000 0.948 132 D HN 0.552 nan 8.370 nan 0.000 0.460 133 E N -0.050 120.141 120.200 -0.015 0.000 2.072 133 E HA -0.143 4.198 4.350 -0.015 0.000 0.191 133 E C 2.204 178.803 176.600 -0.002 0.000 0.985 133 E CA 0.832 57.235 56.400 0.005 0.000 0.801 133 E CB -0.098 29.624 29.700 0.036 0.000 0.750 133 E HN 0.232 nan 8.360 nan 0.000 0.452 134 R N 1.367 121.862 120.500 -0.009 0.000 2.081 134 R HA -0.170 4.161 4.340 -0.015 0.000 0.235 134 R C 1.886 178.130 176.300 -0.093 0.000 1.131 134 R CA 1.575 57.652 56.100 -0.039 0.000 0.960 134 R CB 0.035 30.266 30.300 -0.115 0.000 0.856 134 R HN 0.152 nan 8.270 nan 0.000 0.436 135 E N -0.332 119.792 120.200 -0.125 0.000 2.150 135 E HA -0.145 4.196 4.350 -0.015 0.000 0.193 135 E C 1.629 178.190 176.600 -0.066 0.000 0.985 135 E CA 1.025 57.358 56.400 -0.112 0.000 0.814 135 E CB -0.013 29.617 29.700 -0.118 0.000 0.752 135 E HN 0.493 nan 8.360 nan 0.000 0.466 136 A N 0.290 123.082 122.820 -0.048 0.000 2.208 136 A HA 0.210 4.521 4.320 -0.015 0.000 0.209 136 A C 1.718 179.288 177.584 -0.023 0.000 1.161 136 A CA 0.847 52.866 52.037 -0.030 0.000 0.782 136 A CB -0.242 18.747 19.000 -0.020 0.000 0.816 136 A HN 0.328 nan 8.150 nan 0.000 0.477 137 G N -0.190 108.595 108.800 -0.026 0.000 2.136 137 G HA2 -0.263 3.689 3.960 -0.015 0.000 0.242 137 G HA3 -0.263 3.689 3.960 -0.015 0.000 0.242 137 G C 0.497 175.387 174.900 -0.017 0.000 0.989 137 G CA 0.398 45.486 45.100 -0.019 0.000 0.682 137 G HN 1.341 nan 8.290 nan 0.000 0.522 138 I N -2.768 117.794 120.570 -0.014 0.000 3.805 138 I HA 0.421 4.582 4.170 -0.015 0.000 0.337 138 I C 1.576 177.676 176.117 -0.027 0.000 1.539 138 I CA 0.279 61.568 61.300 -0.019 0.000 1.176 138 I CB -0.022 37.974 38.000 -0.006 0.000 1.248 138 I HN -0.100 nan 8.210 nan 0.000 0.437 139 T N 1.286 115.828 114.554 -0.020 0.000 2.635 139 T HA -0.202 4.139 4.350 -0.015 0.000 0.267 139 T C 1.645 176.271 174.700 -0.124 0.000 1.040 139 T CA 2.456 64.552 62.100 -0.008 0.000 1.156 139 T CB -0.147 68.741 68.868 0.034 0.000 0.863 139 T HN 0.577 nan 8.240 nan 0.000 0.430 140 E N 0.402 120.459 120.200 -0.239 0.000 2.051 140 E HA -0.130 4.211 4.350 -0.015 0.000 0.192 140 E C 2.391 178.615 176.600 -0.627 0.000 0.991 140 E CA 0.898 56.950 56.400 -0.580 0.000 0.799 140 E CB -0.104 29.254 29.700 -0.570 0.000 0.748 140 E HN 0.346 nan 8.360 nan 0.000 0.449 141 K N 0.883 121.122 120.400 -0.267 0.000 2.063 141 K HA -0.158 4.153 4.320 -0.015 0.000 0.208 141 K C 2.101 178.682 176.600 -0.032 0.000 1.048 141 K CA 1.147 57.386 56.287 -0.081 0.000 0.928 141 K CB -0.006 32.491 32.500 -0.006 0.000 0.713 141 K HN -0.009 nan 8.250 nan 0.000 0.442 142 V N 1.247 121.134 119.914 -0.044 0.000 2.270 142 V HA -0.231 3.880 4.120 -0.015 0.000 0.245 142 V C 2.394 178.492 176.094 0.006 0.000 1.043 142 V CA 1.871 64.174 62.300 0.005 0.000 1.014 142 V CB -0.298 31.543 31.823 0.030 0.000 0.645 142 V HN 0.389 nan 8.190 nan 0.000 0.447 143 V N -3.132 116.760 119.914 -0.037 0.000 2.626 143 V HA -0.146 3.966 4.120 -0.015 0.000 0.252 143 V C 2.325 178.425 176.094 0.009 0.000 1.067 143 V CA 1.592 63.884 62.300 -0.013 0.000 1.081 143 V CB -1.058 30.751 31.823 -0.024 0.000 0.686 143 V HN 0.330 nan 8.190 nan 0.000 0.468 144 F N 1.394 121.240 119.950 -0.173 0.000 2.186 144 F HA 0.042 4.562 4.527 -0.012 0.000 0.299 144 F C 2.609 178.249 175.800 -0.267 0.000 1.090 144 F CA 1.429 59.231 58.000 -0.330 0.000 1.307 144 F CB -0.916 38.029 39.000 -0.091 0.000 1.019 144 F HN 0.336 nan 8.300 nan 0.000 0.489 145 E N 0.096 120.350 120.200 0.090 0.000 2.051 145 E HA -0.239 4.102 4.350 -0.015 0.000 0.192 145 E C 2.069 178.666 176.600 -0.005 0.000 0.991 145 E CA 1.429 57.858 56.400 0.050 0.000 0.799 145 E CB -0.044 29.692 29.700 0.060 0.000 0.748 145 E HN 0.480 nan 8.360 nan 0.000 0.449 146 Q N -0.526 119.264 119.800 -0.016 0.000 2.119 146 Q HA -0.100 4.231 4.340 -0.015 0.000 0.201 146 Q C 2.188 178.142 176.000 -0.076 0.000 0.972 146 Q CA 1.756 57.543 55.803 -0.026 0.000 0.847 146 Q CB 0.053 28.790 28.738 -0.002 0.000 0.903 146 Q HN 0.247 nan 8.270 nan 0.000 0.433 147 T N 1.064 115.514 114.554 -0.174 0.000 2.821 147 T HA -0.153 4.189 4.350 -0.015 0.000 0.267 147 T C 1.692 176.199 174.700 -0.322 0.000 1.046 147 T CA 1.313 63.225 62.100 -0.313 0.000 1.139 147 T CB -0.080 68.412 68.868 -0.627 0.000 0.871 147 T HN 0.225 nan 8.240 nan 0.000 0.454 148 K N 1.063 121.289 120.400 -0.290 0.000 2.097 148 K HA 0.056 4.367 4.320 -0.015 0.000 0.205 148 K C 2.384 179.026 176.600 0.071 0.000 1.050 148 K CA 1.059 57.366 56.287 0.032 0.000 0.938 148 K CB -0.245 32.355 32.500 0.167 0.000 0.718 148 K HN 0.266 nan 8.250 nan 0.000 0.442 149 A N 0.759 123.587 122.820 0.014 0.000 2.015 149 A HA -0.050 4.261 4.320 -0.015 0.000 0.219 149 A C 1.947 179.532 177.584 0.002 0.000 1.163 149 A CA 1.022 53.067 52.037 0.014 0.000 0.646 149 A CB -0.357 18.644 19.000 0.001 0.000 0.806 149 A HN 0.324 nan 8.150 nan 0.000 0.448 150 I N -0.667 119.900 120.570 -0.005 0.000 2.277 150 I HA -0.153 4.008 4.170 -0.015 0.000 0.243 150 I C 2.903 179.009 176.117 -0.018 0.000 1.094 150 I CA 0.957 62.241 61.300 -0.026 0.000 1.393 150 I CB -0.235 37.750 38.000 -0.025 0.000 1.078 150 I HN 0.302 nan 8.210 nan 0.000 0.417 151 A N 0.196 123.088 122.820 0.121 0.000 1.969 151 A HA -0.210 4.102 4.320 -0.015 0.000 0.218 151 A C 1.804 179.499 177.584 0.185 0.000 1.169 151 A CA 1.709 53.918 52.037 0.286 0.000 0.635 151 A CB -0.542 18.874 19.000 0.693 0.000 0.810 151 A HN 0.337 nan 8.150 nan 0.000 0.445 152 D N 0.271 120.756 120.400 0.140 0.000 2.351 152 D HA -0.078 4.553 4.640 -0.015 0.000 0.216 152 D C 0.725 177.036 176.300 0.018 0.000 0.968 152 D CA 0.758 54.808 54.000 0.084 0.000 0.899 152 D CB -0.162 40.680 40.800 0.070 0.000 0.907 152 D HN 0.456 nan 8.370 nan 0.000 0.514 153 N N -0.161 118.522 118.700 -0.028 0.000 2.200 153 N HA 0.052 4.783 4.740 -0.015 0.000 0.224 153 N C -0.632 174.786 175.510 -0.154 0.000 1.179 153 N CA 0.040 53.044 53.050 -0.076 0.000 0.877 153 N CB 2.214 40.657 38.487 -0.074 0.000 1.072 153 N HN -0.061 nan 8.380 nan 0.000 0.519 154 V N 1.545 121.327 119.914 -0.219 0.000 2.334 154 V HA 0.228 4.340 4.120 -0.015 0.000 0.281 154 V C 0.921 176.861 176.094 -0.256 0.000 1.016 154 V CA -0.446 61.607 62.300 -0.411 0.000 0.832 154 V CB 1.896 33.124 31.823 -0.991 0.000 0.999 154 V HN -0.026 nan 8.190 nan 0.000 0.439 155 K N 1.797 122.091 120.400 -0.178 0.000 2.314 155 K HA 0.123 4.434 4.320 -0.015 0.000 0.198 155 K C 0.141 176.718 176.600 -0.038 0.000 1.045 155 K CA 0.484 56.729 56.287 -0.070 0.000 0.988 155 K CB 0.338 32.807 32.500 -0.052 0.000 0.783 155 K HN 0.623 nan 8.250 nan 0.000 0.484 156 D N -1.448 118.884 120.400 -0.114 0.000 2.855 156 D HA 0.110 4.741 4.640 -0.015 0.000 0.241 156 D C -0.876 175.374 176.300 -0.084 0.000 1.277 156 D CA -0.613 53.372 54.000 -0.024 0.000 0.918 156 D CB 0.608 41.391 40.800 -0.028 0.000 1.462 156 D HN -0.067 nan 8.370 nan 0.000 0.559 157 W N 2.196 123.497 121.300 0.001 0.000 3.256 157 W HA 0.050 4.700 4.660 -0.016 0.000 0.269 157 W C 2.215 178.737 176.519 0.004 0.000 1.310 157 W CA 0.322 57.671 57.345 0.006 0.000 1.673 157 W CB 0.148 29.619 29.460 0.018 0.000 1.115 157 W HN 0.466 nan 8.180 nan 0.000 0.686 158 S N 0.134 115.930 115.700 0.160 0.000 2.419 158 S HA -0.125 4.337 4.470 -0.015 0.000 0.233 158 S C 1.317 175.961 174.600 0.073 0.000 1.016 158 S CA 0.930 59.196 58.200 0.110 0.000 0.974 158 S CB -0.219 63.022 63.200 0.067 0.000 0.786 158 S HN 0.243 nan 8.310 nan 0.000 0.492 159 K N 1.184 121.589 120.400 0.008 0.000 2.593 159 K HA 0.399 4.710 4.320 -0.015 0.000 0.208 159 K C -0.953 175.631 176.600 -0.027 0.000 1.051 159 K CA -0.062 56.187 56.287 -0.063 0.000 1.111 159 K CB 1.090 33.471 32.500 -0.199 0.000 0.849 159 K HN 0.220 nan 8.250 nan 0.000 0.479 160 V N 1.467 121.417 119.914 0.060 0.000 2.555 160 V HA 0.356 4.467 4.120 -0.015 0.000 0.302 160 V C -0.220 175.953 176.094 0.130 0.000 1.038 160 V CA -0.924 61.422 62.300 0.076 0.000 0.887 160 V CB 2.226 34.021 31.823 -0.047 0.000 0.991 160 V HN -0.140 nan 8.190 nan 0.000 0.434 161 V N 5.607 125.552 119.914 0.052 0.000 2.540 161 V HA 0.454 4.565 4.120 -0.015 0.000 0.302 161 V C -0.254 175.811 176.094 -0.049 0.000 1.035 161 V CA -0.569 61.664 62.300 -0.111 0.000 0.873 161 V CB 1.971 33.462 31.823 -0.553 0.000 0.992 161 V HN 0.644 nan 8.190 nan 0.000 0.428 162 L N 4.108 125.328 121.223 -0.005 0.000 2.292 162 L HA 0.730 5.061 4.340 -0.015 0.000 0.284 162 L C 0.340 177.193 176.870 -0.028 0.000 1.065 162 L CA -0.286 54.562 54.840 0.013 0.000 0.806 162 L CB 1.513 43.597 42.059 0.041 0.000 1.175 162 L HN 0.803 nan 8.230 nan 0.000 0.431 163 A N 4.487 127.301 122.820 -0.010 0.000 2.291 163 A HA 0.334 4.645 4.320 -0.015 0.000 0.311 163 A C -1.297 176.312 177.584 0.041 0.000 1.224 163 A CA -0.416 51.625 52.037 0.006 0.000 0.821 163 A CB 0.590 19.579 19.000 -0.019 0.000 1.172 163 A HN 0.585 nan 8.150 nan 0.000 0.494 164 Y N 2.611 122.887 120.300 -0.039 0.000 2.383 164 Y HA 0.452 4.993 4.550 -0.015 0.000 0.344 164 Y C -0.154 175.720 175.900 -0.042 0.000 0.986 164 Y CA -0.672 57.423 58.100 -0.010 0.000 1.175 164 Y CB 0.685 39.178 38.460 0.054 0.000 1.152 164 Y HN 0.699 nan 8.280 nan 0.000 0.511 165 E N 8.324 128.161 120.200 -0.605 0.000 2.129 165 E HA 0.317 4.658 4.350 -0.015 0.000 0.268 165 E C -2.828 173.263 176.600 -0.848 0.000 0.900 165 E CA -2.575 53.389 56.400 -0.726 0.000 0.755 165 E CB 1.147 30.561 29.700 -0.477 0.000 1.117 165 E HN 0.417 nan 8.360 nan 0.000 0.410 166 P HA -0.030 nan 4.420 nan 0.000 0.276 166 P C 0.797 177.713 177.300 -0.640 0.000 1.264 166 P CA -0.131 62.502 63.100 -0.778 0.000 0.769 166 P CB 1.238 32.300 31.700 -1.063 0.000 0.840 167 V N 3.938 123.655 119.914 -0.328 0.000 2.343 167 V HA -0.130 3.981 4.120 -0.015 0.000 0.247 167 V C 1.646 177.683 176.094 -0.095 0.000 1.051 167 V CA 1.202 63.408 62.300 -0.156 0.000 1.036 167 V CB -1.189 30.605 31.823 -0.048 0.000 0.654 167 V HN 0.627 nan 8.190 nan 0.000 0.451 178 P HA 0.029 nan 4.420 nan 0.000 0.220 178 P C 1.370 178.599 177.300 -0.119 0.000 1.148 178 P CA 1.024 64.043 63.100 -0.134 0.000 0.803 178 P CB 0.071 31.720 31.700 -0.085 0.000 0.782 179 Q N -0.629 119.131 119.800 -0.065 0.000 2.172 179 Q HA -0.093 4.238 4.340 -0.015 0.000 0.200 179 Q C 2.259 178.242 176.000 -0.027 0.000 0.964 179 Q CA 1.312 57.087 55.803 -0.046 0.000 0.855 179 Q CB -0.607 28.118 28.738 -0.023 0.000 0.918 179 Q HN 0.387 nan 8.270 nan 0.000 0.444 180 Q N -0.388 119.409 119.800 -0.004 0.000 2.119 180 Q HA -0.060 4.272 4.340 -0.015 0.000 0.201 180 Q C 2.046 178.064 176.000 0.031 0.000 0.972 180 Q CA 1.191 57.019 55.803 0.043 0.000 0.847 180 Q CB -0.190 28.614 28.738 0.109 0.000 0.903 180 Q HN 0.414 nan 8.270 nan 0.000 0.433 181 A N 1.034 123.817 122.820 -0.062 0.000 1.877 181 A HA -0.280 4.031 4.320 -0.015 0.000 0.216 181 A C 2.085 179.579 177.584 -0.149 0.000 1.186 181 A CA 1.744 53.699 52.037 -0.136 0.000 0.620 181 A CB -0.611 18.072 19.000 -0.529 0.000 0.822 181 A HN 0.292 nan 8.150 nan 0.000 0.443 182 Q N 0.313 120.016 119.800 -0.162 0.000 2.135 182 Q HA -0.208 4.123 4.340 -0.015 0.000 0.204 182 Q C 1.740 177.743 176.000 0.005 0.000 0.981 182 Q CA 2.416 58.161 55.803 -0.097 0.000 0.856 182 Q CB -0.480 28.206 28.738 -0.087 0.000 0.902 182 Q HN 0.752 nan 8.270 nan 0.000 0.425 183 E N -0.966 119.238 120.200 0.006 0.000 2.077 183 E HA -0.142 4.199 4.350 -0.015 0.000 0.193 183 E C 1.945 178.560 176.600 0.026 0.000 0.989 183 E CA 1.472 57.888 56.400 0.026 0.000 0.800 183 E CB 0.034 29.748 29.700 0.024 0.000 0.746 183 E HN 0.247 nan 8.360 nan 0.000 0.452 184 V N 0.867 120.779 119.914 -0.003 0.000 2.379 184 V HA -0.233 3.878 4.120 -0.015 0.000 0.245 184 V C 2.044 178.122 176.094 -0.026 0.000 1.044 184 V CA 1.681 63.915 62.300 -0.109 0.000 1.036 184 V CB -0.625 30.940 31.823 -0.430 0.000 0.664 184 V HN 0.371 nan 8.190 nan 0.000 0.453 185 H N -0.227 118.783 119.070 -0.099 0.000 2.353 185 H HA -0.191 4.356 4.556 -0.016 0.000 0.300 185 H C 2.460 177.798 175.328 0.016 0.000 1.090 185 H CA 1.785 57.819 56.048 -0.024 0.000 1.327 185 H CB 0.258 30.031 29.762 0.018 0.000 1.383 185 H HN 0.523 nan 8.280 nan 0.000 0.508 186 E N 1.361 121.650 120.200 0.148 0.000 2.077 186 E HA -0.161 4.180 4.350 -0.015 0.000 0.193 186 E C 1.927 178.591 176.600 0.107 0.000 0.989 186 E CA 0.979 57.444 56.400 0.109 0.000 0.800 186 E CB 0.189 29.943 29.700 0.091 0.000 0.746 186 E HN 0.340 nan 8.360 nan 0.000 0.452 187 K N 0.035 120.508 120.400 0.122 0.000 2.155 187 K HA -0.047 4.264 4.320 -0.015 0.000 0.203 187 K C 2.152 178.921 176.600 0.282 0.000 1.052 187 K CA 0.683 57.092 56.287 0.205 0.000 0.948 187 K CB 0.037 32.664 32.500 0.212 0.000 0.728 187 K HN 0.149 nan 8.250 nan 0.000 0.448 188 L N 0.300 121.638 121.223 0.192 0.000 2.083 188 L HA -0.152 4.179 4.340 -0.015 0.000 0.209 188 L C 2.617 179.560 176.870 0.123 0.000 1.083 188 L CA 1.158 56.093 54.840 0.159 0.000 0.752 188 L CB -0.262 41.796 42.059 -0.001 0.000 0.899 188 L HN 0.150 nan 8.230 nan 0.000 0.433 189 R N 0.066 120.611 120.500 0.075 0.000 2.092 189 R HA -0.113 4.218 4.340 -0.015 0.000 0.231 189 R C 2.254 178.573 176.300 0.031 0.000 1.119 189 R CA 1.250 57.371 56.100 0.034 0.000 0.970 189 R CB -0.381 29.935 30.300 0.027 0.000 0.864 189 R HN 0.382 nan 8.270 nan 0.000 0.440 190 G N -0.371 108.465 108.800 0.060 0.000 2.432 190 G HA2 -0.300 3.651 3.960 -0.015 0.000 0.219 190 G HA3 -0.300 3.651 3.960 -0.015 0.000 0.219 190 G C 1.124 176.013 174.900 -0.018 0.000 1.135 190 G CA 0.489 45.601 45.100 0.020 0.000 0.767 190 G HN 0.528 nan 8.290 nan 0.000 0.550 191 W N 1.049 122.254 121.300 -0.160 0.000 2.355 191 W HA 0.013 4.665 4.660 -0.013 0.000 0.309 191 W C 2.341 178.755 176.519 -0.173 0.000 1.206 191 W CA 1.086 58.285 57.345 -0.244 0.000 1.284 191 W CB -0.156 29.057 29.460 -0.411 0.000 1.145 191 W HN 0.119 nan 8.180 nan 0.000 0.502 192 L N 0.656 121.976 121.223 0.163 0.000 2.083 192 L HA -0.246 4.085 4.340 -0.015 0.000 0.209 192 L C 2.615 179.357 176.870 -0.212 0.000 1.083 192 L CA 1.629 56.445 54.840 -0.040 0.000 0.752 192 L CB -0.940 41.029 42.059 -0.151 0.000 0.899 192 L HN -0.032 nan 8.230 nan 0.000 0.433 193 K N 0.080 120.367 120.400 -0.188 0.000 2.057 193 K HA -0.178 4.134 4.320 -0.015 0.000 0.207 193 K C 2.370 178.803 176.600 -0.280 0.000 1.049 193 K CA 1.829 57.996 56.287 -0.200 0.000 0.931 193 K CB 0.047 32.460 32.500 -0.145 0.000 0.714 193 K HN 0.399 nan 8.250 nan 0.000 0.440 194 S N -0.544 114.905 115.700 -0.419 0.000 2.388 194 S HA -0.062 4.400 4.470 -0.015 0.000 0.223 194 S C 1.693 175.894 174.600 -0.666 0.000 1.034 194 S CA 0.470 58.331 58.200 -0.565 0.000 0.963 194 S CB -0.322 62.428 63.200 -0.751 0.000 0.827 194 S HN 0.363 nan 8.310 nan 0.000 0.481 195 H N 0.273 118.974 119.070 -0.614 0.000 2.553 195 H HA 0.458 5.005 4.556 -0.015 0.000 0.265 195 H C 1.333 176.397 175.328 -0.440 0.000 0.964 195 H CA 0.612 56.252 56.048 -0.679 0.000 1.156 195 H CB 0.464 29.414 29.762 -1.354 0.000 1.411 195 H HN 0.350 nan 8.280 nan 0.000 0.558 196 V N -0.390 119.365 119.914 -0.265 0.000 4.233 196 V HA 0.208 4.319 4.120 -0.015 0.000 0.183 196 V C 0.455 176.465 176.094 -0.140 0.000 1.097 196 V CA 0.500 62.714 62.300 -0.143 0.000 1.385 196 V CB 0.672 32.398 31.823 -0.162 0.000 1.805 196 V HN 0.388 nan 8.190 nan 0.000 0.496 197 S N -1.486 114.114 115.700 -0.168 0.000 2.587 197 S HA 0.314 4.776 4.470 -0.015 0.000 0.269 197 S C -0.040 174.476 174.600 -0.140 0.000 1.154 197 S CA -0.128 57.992 58.200 -0.133 0.000 0.824 197 S CB 1.585 64.733 63.200 -0.087 0.000 1.118 197 S HN 0.297 nan 8.310 nan 0.000 0.462 198 D N 0.882 121.216 120.400 -0.110 0.000 2.144 198 D HA -0.048 4.583 4.640 -0.015 0.000 0.199 198 D C 2.062 178.312 176.300 -0.083 0.000 0.984 198 D CA 1.777 55.721 54.000 -0.094 0.000 0.834 198 D CB -0.378 40.378 40.800 -0.074 0.000 0.955 198 D HN 0.694 nan 8.370 nan 0.000 0.465 199 A N 0.241 123.018 122.820 -0.072 0.000 1.902 199 A HA -0.119 4.192 4.320 -0.015 0.000 0.217 199 A C 2.595 180.135 177.584 -0.073 0.000 1.181 199 A CA 1.300 53.305 52.037 -0.054 0.000 0.623 199 A CB -0.741 18.239 19.000 -0.033 0.000 0.818 199 A HN 0.188 nan 8.150 nan 0.000 0.443 200 V N -0.166 119.675 119.914 -0.121 0.000 2.407 200 V HA -0.228 3.883 4.120 -0.015 0.000 0.248 200 V C 3.030 178.986 176.094 -0.230 0.000 1.055 200 V CA 1.838 64.012 62.300 -0.210 0.000 1.049 200 V CB -1.098 30.486 31.823 -0.399 0.000 0.662 200 V HN 0.617 nan 8.190 nan 0.000 0.455 201 A N -0.966 121.738 122.820 -0.193 0.000 1.902 201 A HA -0.277 4.034 4.320 -0.015 0.000 0.217 201 A C 2.161 179.693 177.584 -0.087 0.000 1.181 201 A CA 1.838 53.786 52.037 -0.148 0.000 0.623 201 A CB -0.433 18.495 19.000 -0.120 0.000 0.818 201 A HN 0.606 nan 8.150 nan 0.000 0.443 202 Q N -0.238 119.522 119.800 -0.067 0.000 2.230 202 Q HA -0.091 4.240 4.340 -0.015 0.000 0.202 202 Q C 2.144 178.135 176.000 -0.015 0.000 0.963 202 Q CA 1.610 57.393 55.803 -0.034 0.000 0.866 202 Q CB -0.061 28.660 28.738 -0.029 0.000 0.931 202 Q HN 0.834 nan 8.270 nan 0.000 0.452 203 S N -1.475 114.214 115.700 -0.020 0.000 2.511 203 S HA 0.099 4.560 4.470 -0.015 0.000 0.214 203 S C 0.715 175.330 174.600 0.026 0.000 0.997 203 S CA -0.420 57.787 58.200 0.012 0.000 0.908 203 S CB 0.487 63.700 63.200 0.021 0.000 0.803 203 S HN -0.054 nan 8.310 nan 0.000 0.504 204 T N 3.606 118.158 114.554 -0.003 0.000 2.780 204 T HA 0.447 4.789 4.350 -0.015 0.000 0.294 204 T C -0.197 174.513 174.700 0.017 0.000 0.949 204 T CA -0.389 61.724 62.100 0.022 0.000 1.074 204 T CB 0.725 69.569 68.868 -0.041 0.000 0.910 204 T HN 0.175 nan 8.240 nan 0.000 0.501 205 R N 2.634 123.144 120.500 0.018 0.000 2.442 205 R HA 0.390 4.722 4.340 -0.015 0.000 0.291 205 R C -0.215 176.062 176.300 -0.038 0.000 1.069 205 R CA 0.081 56.172 56.100 -0.015 0.000 1.022 205 R CB 0.057 30.312 30.300 -0.075 0.000 0.976 205 R HN 0.586 nan 8.270 nan 0.000 0.443 206 I N 5.629 126.189 120.570 -0.016 0.000 2.411 206 I HA 0.333 4.494 4.170 -0.015 0.000 0.284 206 I C -0.050 176.095 176.117 0.046 0.000 1.012 206 I CA -0.744 60.525 61.300 -0.051 0.000 1.119 206 I CB 0.939 38.862 38.000 -0.127 0.000 1.261 206 I HN 0.533 nan 8.210 nan 0.000 0.448 207 I N 2.706 123.305 120.570 0.048 0.000 2.607 207 I HA 0.511 4.672 4.170 -0.015 0.000 0.305 207 I C -1.109 175.225 176.117 0.361 0.000 0.995 207 I CA -0.865 60.526 61.300 0.152 0.000 1.148 207 I CB 1.702 39.723 38.000 0.035 0.000 1.323 207 I HN 0.421 nan 8.210 nan 0.000 0.461 208 Y N 3.206 123.690 120.300 0.306 0.000 2.320 208 Y HA 0.634 5.174 4.550 -0.017 0.000 0.334 208 Y C 0.684 176.737 175.900 0.255 0.000 1.055 208 Y CA -0.810 57.510 58.100 0.366 0.000 1.143 208 Y CB 1.860 40.525 38.460 0.341 0.000 1.193 208 Y HN 0.752 nan 8.280 nan 0.000 0.477 209 G N 3.694 112.202 108.800 -0.486 0.000 3.651 209 G HA2 0.295 4.246 3.960 -0.015 0.000 0.279 209 G HA3 0.295 4.246 3.960 -0.015 0.000 0.279 209 G C 0.502 174.972 174.900 -0.716 0.000 1.024 209 G CA 0.133 44.955 45.100 -0.463 0.000 0.813 209 G HN 1.032 nan 8.290 nan 0.000 0.518 210 G N 0.376 108.338 108.800 -1.396 0.000 2.486 210 G HA2 0.329 4.280 3.960 -0.015 0.000 0.272 210 G HA3 0.329 4.280 3.960 -0.015 0.000 0.272 210 G C 0.353 174.986 174.900 -0.445 0.000 1.426 210 G CA 0.139 44.721 45.100 -0.863 0.000 1.058 210 G HN 0.332 nan 8.290 nan 0.000 0.531 211 S N -1.003 114.585 115.700 -0.187 0.000 2.443 211 S HA 0.339 4.800 4.470 -0.015 0.000 0.284 211 S C -0.247 174.333 174.600 -0.032 0.000 1.206 211 S CA -0.595 57.554 58.200 -0.084 0.000 1.074 211 S CB -0.261 62.915 63.200 -0.040 0.000 0.963 211 S HN 0.432 nan 8.310 nan 0.000 0.501 212 V N 6.118 125.982 119.914 -0.084 0.000 2.409 212 V HA 0.613 4.724 4.120 -0.015 0.000 0.291 212 V C 0.519 176.543 176.094 -0.116 0.000 1.020 212 V CA -0.594 61.615 62.300 -0.152 0.000 0.848 212 V CB 1.455 33.084 31.823 -0.324 0.000 0.990 212 V HN 1.012 nan 8.190 nan 0.000 0.430 213 T N 0.908 115.397 114.554 -0.108 0.000 2.888 213 T HA 0.564 4.905 4.350 -0.015 0.000 0.288 213 T C 1.252 175.909 174.700 -0.071 0.000 1.063 213 T CA 0.074 62.138 62.100 -0.061 0.000 1.010 213 T CB 1.783 70.633 68.868 -0.031 0.000 1.214 213 T HN 0.657 nan 8.240 nan 0.000 0.533 214 G N -0.406 108.373 108.800 -0.035 0.000 2.448 214 G HA2 0.100 4.051 3.960 -0.015 0.000 0.219 214 G HA3 0.100 4.051 3.960 -0.015 0.000 0.219 214 G C 1.340 176.225 174.900 -0.025 0.000 1.127 214 G CA 0.648 45.731 45.100 -0.028 0.000 0.766 214 G HN 1.070 nan 8.290 nan 0.000 0.552 215 G N 1.093 109.880 108.800 -0.022 0.000 2.430 215 G HA2 -0.113 3.838 3.960 -0.015 0.000 0.216 215 G HA3 -0.113 3.838 3.960 -0.015 0.000 0.216 215 G C 1.451 176.343 174.900 -0.014 0.000 1.146 215 G CA 1.091 46.183 45.100 -0.013 0.000 0.793 215 G HN 0.614 nan 8.290 nan 0.000 0.537 216 N N 0.121 118.805 118.700 -0.027 0.000 2.205 216 N HA -0.032 4.699 4.740 -0.015 0.000 0.201 216 N C 1.834 177.330 175.510 -0.023 0.000 1.128 216 N CA 0.703 53.741 53.050 -0.019 0.000 0.867 216 N CB -0.919 37.561 38.487 -0.012 0.000 0.996 216 N HN 0.336 nan 8.380 nan 0.000 0.503 217 C N -0.660 118.605 119.300 -0.059 0.000 2.435 217 C HA 0.179 4.630 4.460 -0.015 0.000 0.279 217 C C 2.343 177.433 174.990 0.166 0.000 1.321 217 C CA 0.377 59.359 59.018 -0.060 0.000 1.752 217 C CB -1.019 26.627 27.740 -0.157 0.000 1.959 217 C HN 0.418 nan 8.230 nan 0.000 0.500 218 K N 1.273 121.727 120.400 0.089 0.000 2.025 218 K HA -0.174 4.137 4.320 -0.015 0.000 0.207 218 K C 2.372 179.019 176.600 0.079 0.000 1.049 218 K CA 1.750 58.087 56.287 0.083 0.000 0.933 218 K CB -0.370 32.151 32.500 0.034 0.000 0.714 218 K HN 0.661 nan 8.250 nan 0.000 0.438 219 E N 0.556 120.788 120.200 0.053 0.000 2.110 219 E HA -0.181 4.160 4.350 -0.015 0.000 0.193 219 E C 2.094 178.717 176.600 0.039 0.000 0.988 219 E CA 0.904 57.320 56.400 0.027 0.000 0.804 219 E CB -0.001 29.703 29.700 0.006 0.000 0.745 219 E HN 0.287 nan 8.360 nan 0.000 0.458 220 L N 0.303 121.585 121.223 0.098 0.000 2.046 220 L HA -0.178 4.153 4.340 -0.015 0.000 0.208 220 L C 2.560 179.530 176.870 0.167 0.000 1.077 220 L CA 1.259 56.180 54.840 0.136 0.000 0.747 220 L CB -0.366 41.875 42.059 0.303 0.000 0.896 220 L HN 0.195 nan 8.230 nan 0.000 0.432 221 A N -0.489 122.491 122.820 0.267 0.000 2.066 221 A HA -0.134 4.178 4.320 -0.015 0.000 0.218 221 A C 2.388 180.000 177.584 0.046 0.000 1.157 221 A CA 1.413 53.558 52.037 0.180 0.000 0.670 221 A CB -0.500 18.619 19.000 0.198 0.000 0.804 221 A HN 0.509 nan 8.150 nan 0.000 0.453 222 S N -0.629 115.081 115.700 0.017 0.000 2.561 222 S HA 0.031 4.493 4.470 -0.015 0.000 0.225 222 S C 0.652 175.206 174.600 -0.076 0.000 0.977 222 S CA -0.170 58.014 58.200 -0.027 0.000 0.926 222 S CB -0.179 63.001 63.200 -0.033 0.000 0.769 222 S HN 0.489 nan 8.310 nan 0.000 0.533 223 Q N 1.278 121.030 119.800 -0.080 0.000 2.352 223 Q HA 0.225 4.556 4.340 -0.015 0.000 0.260 223 Q C 0.622 176.593 176.000 -0.049 0.000 0.976 223 Q CA 0.264 55.979 55.803 -0.146 0.000 0.881 223 Q CB 0.279 28.937 28.738 -0.134 0.000 1.235 223 Q HN 0.631 nan 8.270 nan 0.000 0.419 224 H N 0.631 119.706 119.070 0.008 0.000 2.456 224 H HA -0.072 4.476 4.556 -0.014 0.000 0.296 224 H C 0.228 175.580 175.328 0.041 0.000 1.079 224 H CA 0.915 56.976 56.048 0.021 0.000 1.322 224 H CB 0.701 30.473 29.762 0.017 0.000 1.388 224 H HN 0.528 nan 8.280 nan 0.000 0.538 225 D N 0.284 120.781 120.400 0.161 0.000 2.469 225 D HA 0.092 4.724 4.640 -0.015 0.000 0.215 225 D C -0.479 175.949 176.300 0.214 0.000 1.154 225 D CA 0.168 54.266 54.000 0.164 0.000 0.832 225 D CB 1.213 42.114 40.800 0.168 0.000 1.008 225 D HN 0.031 nan 8.370 nan 0.000 0.506 226 V N 2.147 122.130 119.914 0.115 0.000 2.364 226 V HA 0.099 4.210 4.120 -0.015 0.000 0.272 226 V C 0.637 176.803 176.094 0.119 0.000 1.036 226 V CA -0.179 62.177 62.300 0.095 0.000 0.880 226 V CB 1.806 33.559 31.823 -0.116 0.000 0.991 226 V HN -0.046 nan 8.190 nan 0.000 0.460 227 D N 3.768 124.231 120.400 0.105 0.000 2.368 227 D HA 0.408 5.039 4.640 -0.015 0.000 0.218 227 D C 0.853 176.988 176.300 -0.274 0.000 1.112 227 D CA 0.979 55.019 54.000 0.067 0.000 0.834 227 D CB 1.332 42.168 40.800 0.060 0.000 0.953 227 D HN 0.804 nan 8.370 nan 0.000 0.505 228 G N 0.033 108.490 108.800 -0.573 0.000 2.302 228 G HA2 0.171 4.122 3.960 -0.015 0.000 0.264 228 G HA3 0.171 4.122 3.960 -0.015 0.000 0.264 228 G C -1.749 172.592 174.900 -0.932 0.000 1.335 228 G CA -1.037 43.308 45.100 -1.259 0.000 0.982 228 G HN 0.015 nan 8.290 nan 0.000 0.473 229 F N -0.936 118.958 119.950 -0.092 0.000 2.613 229 F HA 0.758 5.276 4.527 -0.015 0.000 0.310 229 F C -0.413 175.419 175.800 0.053 0.000 1.085 229 F CA -0.871 57.152 58.000 0.039 0.000 0.945 229 F CB 2.181 41.215 39.000 0.055 0.000 1.298 229 F HN 0.494 nan 8.300 nan 0.000 0.455 230 L N 3.135 124.503 121.223 0.242 0.000 2.294 230 L HA 0.745 5.076 4.340 -0.015 0.000 0.283 230 L C -1.193 175.741 176.870 0.107 0.000 1.015 230 L CA -0.500 54.428 54.840 0.148 0.000 0.831 230 L CB 1.017 43.121 42.059 0.074 0.000 1.217 230 L HN 0.389 nan 8.230 nan 0.000 0.420 231 V N 5.428 125.430 119.914 0.146 0.000 2.481 231 V HA 0.666 4.778 4.120 -0.015 0.000 0.286 231 V C 0.886 177.014 176.094 0.057 0.000 1.042 231 V CA 0.165 62.529 62.300 0.107 0.000 0.928 231 V CB 0.882 32.845 31.823 0.234 0.000 0.986 231 V HN 0.870 nan 8.190 nan 0.000 0.462 232 G N 2.790 111.606 108.800 0.028 0.000 2.964 232 G HA2 0.295 4.246 3.960 -0.015 0.000 0.191 232 G HA3 0.295 4.246 3.960 -0.015 0.000 0.191 232 G C 1.380 176.292 174.900 0.019 0.000 1.978 232 G CA 0.483 45.601 45.100 0.030 0.000 0.861 232 G HN 0.915 nan 8.290 nan 0.000 0.584 233 G N 0.751 109.556 108.800 0.008 0.000 2.469 233 G HA2 0.029 3.980 3.960 -0.015 0.000 0.220 233 G HA3 0.029 3.980 3.960 -0.015 0.000 0.220 233 G C 1.922 176.814 174.900 -0.013 0.000 1.136 233 G CA 1.782 46.880 45.100 -0.003 0.000 0.759 233 G HN 0.816 nan 8.290 nan 0.000 0.562 234 A N 1.120 123.942 122.820 0.004 0.000 2.121 234 A HA 0.073 4.384 4.320 -0.015 0.000 0.218 234 A C 2.616 180.214 177.584 0.023 0.000 1.154 234 A CA 2.011 54.064 52.037 0.026 0.000 0.679 234 A CB -0.534 18.498 19.000 0.053 0.000 0.795 234 A HN 0.756 nan 8.150 nan 0.000 0.458 235 S N -0.267 115.396 115.700 -0.061 0.000 2.500 235 S HA -0.013 4.448 4.470 -0.015 0.000 0.239 235 S C 1.408 175.831 174.600 -0.294 0.000 0.989 235 S CA 1.180 59.168 58.200 -0.354 0.000 0.951 235 S CB -0.533 62.444 63.200 -0.372 0.000 0.759 235 S HN 0.478 nan 8.310 nan 0.000 0.523 236 L N 0.037 121.143 121.223 -0.195 0.000 2.592 236 L HA 0.310 4.641 4.340 -0.015 0.000 0.227 236 L C 0.698 177.466 176.870 -0.171 0.000 1.127 236 L CA 0.160 54.837 54.840 -0.271 0.000 0.884 236 L CB -0.094 41.832 42.059 -0.222 0.000 1.065 236 L HN 0.182 nan 8.230 nan 0.000 0.457 237 K N -0.389 119.964 120.400 -0.078 0.000 2.238 237 K HA 0.367 4.678 4.320 -0.015 0.000 0.239 237 K C -1.839 174.779 176.600 0.030 0.000 0.987 237 K CA -1.875 54.397 56.287 -0.026 0.000 0.857 237 K CB 1.007 33.504 32.500 -0.006 0.000 1.154 237 K HN -0.393 nan 8.250 nan 0.000 0.439 238 P HA -0.230 nan 4.420 nan 0.000 0.221 238 P C 0.848 178.193 177.300 0.075 0.000 1.145 238 P CA 1.231 64.362 63.100 0.052 0.000 0.795 238 P CB 0.117 31.833 31.700 0.027 0.000 0.775 239 E N -1.301 118.941 120.200 0.070 0.000 2.409 239 E HA -0.197 4.144 4.350 -0.015 0.000 0.198 239 E C 1.603 178.269 176.600 0.110 0.000 1.024 239 E CA 0.293 56.731 56.400 0.064 0.000 0.861 239 E CB -1.035 28.688 29.700 0.040 0.000 0.788 239 E HN 0.144 nan 8.360 nan 0.000 0.521 240 F N 2.039 121.986 119.950 -0.004 0.000 2.154 240 F HA -0.221 4.297 4.527 -0.015 0.000 0.301 240 F C 1.962 177.770 175.800 0.014 0.000 1.087 240 F CA 1.208 59.215 58.000 0.011 0.000 1.274 240 F CB -0.281 38.740 39.000 0.034 0.000 1.009 240 F HN -0.102 nan 8.300 nan 0.000 0.485 241 V N 0.208 120.121 119.914 -0.002 0.000 2.287 241 V HA -0.321 3.791 4.120 -0.015 0.000 0.248 241 V C 2.150 178.174 176.094 -0.117 0.000 1.053 241 V CA 2.250 64.495 62.300 -0.092 0.000 1.027 241 V CB -0.738 31.076 31.823 -0.016 0.000 0.646 241 V HN 0.230 nan 8.190 nan 0.000 0.447 242 D N -0.107 120.255 120.400 -0.063 0.000 2.178 242 D HA -0.103 4.528 4.640 -0.015 0.000 0.201 242 D C 2.010 178.268 176.300 -0.071 0.000 0.980 242 D CA 1.243 55.209 54.000 -0.058 0.000 0.842 242 D CB -0.163 40.621 40.800 -0.026 0.000 0.948 242 D HN 0.432 nan 8.370 nan 0.000 0.472 243 I N 0.435 120.950 120.570 -0.091 0.000 2.353 243 I HA -0.174 3.987 4.170 -0.015 0.000 0.248 243 I C 2.297 178.405 176.117 -0.016 0.000 1.119 243 I CA 0.496 61.761 61.300 -0.058 0.000 1.417 243 I CB -0.060 37.888 38.000 -0.086 0.000 1.078 243 I HN -0.072 nan 8.210 nan 0.000 0.421 244 I N 1.076 121.518 120.570 -0.213 0.000 2.264 244 I HA -0.288 3.873 4.170 -0.015 0.000 0.248 244 I C 1.093 177.158 176.117 -0.086 0.000 1.111 244 I CA 1.298 62.496 61.300 -0.169 0.000 1.382 244 I CB -0.365 37.446 38.000 -0.316 0.000 1.060 244 I HN 0.307 nan 8.210 nan 0.000 0.418 245 N N 0.993 119.590 118.700 -0.172 0.000 2.327 245 N HA 0.191 4.922 4.740 -0.015 0.000 0.231 245 N C 1.318 176.631 175.510 -0.329 0.000 1.130 245 N CA 0.360 53.188 53.050 -0.371 0.000 0.845 245 N CB 0.548 38.871 38.487 -0.273 0.000 1.073 245 N HN 0.231 nan 8.380 nan 0.000 0.496 246 A N 0.599 123.342 122.820 -0.127 0.000 2.070 246 A HA -0.091 4.221 4.320 -0.015 0.000 0.220 246 A C 1.993 179.515 177.584 -0.104 0.000 1.159 246 A CA 1.158 53.187 52.037 -0.014 0.000 0.656 246 A CB -0.026 19.139 19.000 0.275 0.000 0.800 246 A HN 0.156 nan 8.150 nan 0.000 0.453 247 K N -0.907 119.338 120.400 -0.258 0.000 2.404 247 K HA 0.088 4.399 4.320 -0.015 0.000 0.194 247 K C -0.085 176.601 176.600 0.142 0.000 1.023 247 K CA -0.060 56.140 56.287 -0.145 0.000 1.094 247 K CB 0.097 32.411 32.500 -0.309 0.000 0.841 247 K HN 0.539 nan 8.250 nan 0.000 0.523 248 H N 0.000 119.014 119.070 -0.093 0.000 2.539 248 H HA 0.000 4.547 4.556 -0.014 0.000 0.296 248 H CA 0.000 56.010 56.048 -0.063 0.000 1.023 248 H CB 0.000 29.732 29.762 -0.049 0.000 1.292 248 H HN 0.000 nan 8.280 nan 0.000 0.496