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 3i4v_1_A DATA FIRST_RESID 25 DATA SEQUENCE ATADTSPERL AAIAKDALGA LNDVILKHGV TYPEYRVFKQ WLIDVGEGGE DATA SEQUENCE WPLFLDVFIE HSVEEVLARS RKGTMGSIEG PYYIENSPEL PSKCTLPMRE DATA SEQUENCE EDEKITPLVF SGQVTDLDGN GLAGAKVELW HADNDGYYSQ FAPHLPEWNL DATA SEQUENCE RGTIIADEEG RYEITTIQPA PYQIPTDGPT GQFIEAQNGH PWRPAHLHLI DATA SEQUENCE VSAPGKESVT TQLYFKGGEW IDSDVASATK PELILDPKTG DDGKNYVTYN DATA SEQUENCE FVLDPA 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.576 177.584 -0.014 0.000 1.274 25 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 25 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 26 T N -0.410 114.137 114.554 -0.011 0.000 2.893 26 T HA 0.768 5.067 4.350 -0.085 0.000 0.293 26 T C 0.756 175.450 174.700 -0.010 0.000 1.027 26 T CA 0.070 62.162 62.100 -0.012 0.000 0.988 26 T CB 1.903 70.764 68.868 -0.010 0.000 1.043 26 T HN 1.741 nan 8.240 nan 0.000 0.461 27 A N 1.304 124.117 122.820 -0.011 0.000 1.901 27 A HA 0.401 4.670 4.320 -0.085 0.000 0.210 27 A C 0.332 177.912 177.584 -0.007 0.000 1.208 27 A CA 0.590 52.621 52.037 -0.009 0.000 0.644 27 A CB -0.670 18.323 19.000 -0.011 0.000 0.863 27 A HN 0.945 nan 8.150 nan 0.000 0.454 28 D N -0.259 120.137 120.400 -0.007 0.000 2.897 28 D HA -0.083 4.506 4.640 -0.085 0.000 0.250 28 D C -0.354 175.943 176.300 -0.005 0.000 1.086 28 D CA 1.275 55.272 54.000 -0.006 0.000 0.799 28 D CB -1.986 38.812 40.800 -0.004 0.000 1.043 28 D HN 0.350 nan 8.370 nan 0.000 0.427 29 T N -0.372 114.178 114.554 -0.006 0.000 2.912 29 T HA 0.733 5.031 4.350 -0.085 0.000 0.288 29 T C 0.467 175.164 174.700 -0.005 0.000 1.030 29 T CA -0.460 61.637 62.100 -0.006 0.000 1.020 29 T CB 1.778 70.642 68.868 -0.007 0.000 1.056 29 T HN 0.216 nan 8.240 nan 0.000 0.480 30 S N 1.330 117.027 115.700 -0.004 0.000 2.672 30 S HA 0.425 4.844 4.470 -0.085 0.000 0.276 30 S C -2.032 172.566 174.600 -0.004 0.000 1.207 30 S CA -1.324 56.874 58.200 -0.004 0.000 1.002 30 S CB 0.940 64.139 63.200 -0.002 0.000 0.998 30 S HN 0.327 nan 8.310 nan 0.000 0.542 31 P HA 0.002 nan 4.420 nan 0.000 0.220 31 P C 1.229 178.527 177.300 -0.003 0.000 1.148 31 P CA 0.855 63.953 63.100 -0.004 0.000 0.803 31 P CB 0.107 31.805 31.700 -0.004 0.000 0.782 32 E N -0.467 119.732 120.200 -0.002 0.000 2.047 32 E HA -0.192 4.107 4.350 -0.085 0.000 0.191 32 E C 2.244 178.844 176.600 -0.000 0.000 0.987 32 E CA 0.753 57.153 56.400 -0.001 0.000 0.799 32 E CB -0.076 29.624 29.700 -0.000 0.000 0.752 32 E HN 0.054 nan 8.360 nan 0.000 0.449 33 R N 0.449 120.948 120.500 -0.001 0.000 2.062 33 R HA -0.140 4.149 4.340 -0.085 0.000 0.229 33 R C 2.529 178.829 176.300 -0.001 0.000 1.128 33 R CA 0.918 57.018 56.100 -0.001 0.000 0.960 33 R CB -0.284 30.015 30.300 -0.001 0.000 0.855 33 R HN 0.143 nan 8.270 nan 0.000 0.432 34 L N 1.085 122.307 121.223 -0.003 0.000 2.012 34 L HA -0.115 4.174 4.340 -0.085 0.000 0.210 34 L C 2.298 179.166 176.870 -0.002 0.000 1.073 34 L CA 2.242 57.079 54.840 -0.004 0.000 0.748 34 L CB -0.838 41.217 42.059 -0.007 0.000 0.891 34 L HN 0.277 nan 8.230 nan 0.000 0.431 35 A N -0.389 122.430 122.820 -0.001 0.000 1.865 35 A HA -0.193 4.075 4.320 -0.085 0.000 0.217 35 A C 2.477 180.062 177.584 0.002 0.000 1.191 35 A CA 2.360 54.397 52.037 0.001 0.000 0.623 35 A CB -1.376 17.625 19.000 0.001 0.000 0.826 35 A HN 0.618 nan 8.150 nan 0.000 0.444 36 A N -0.327 122.495 122.820 0.003 0.000 1.908 36 A HA -0.101 4.168 4.320 -0.085 0.000 0.218 36 A C 2.159 179.746 177.584 0.005 0.000 1.181 36 A CA 1.579 53.618 52.037 0.004 0.000 0.627 36 A CB -0.619 18.383 19.000 0.004 0.000 0.818 36 A HN 0.522 nan 8.150 nan 0.000 0.445 37 I N -0.422 120.150 120.570 0.004 0.000 2.142 37 I HA -0.300 3.819 4.170 -0.085 0.000 0.240 37 I C 3.007 179.129 176.117 0.007 0.000 1.078 37 I CA 1.240 62.543 61.300 0.005 0.000 1.343 37 I CB -0.368 37.633 38.000 0.001 0.000 1.046 37 I HN 0.370 nan 8.210 nan 0.000 0.405 38 A N 0.286 123.109 122.820 0.006 0.000 1.930 38 A HA -0.238 4.031 4.320 -0.085 0.000 0.217 38 A C 2.366 179.958 177.584 0.012 0.000 1.175 38 A CA 1.616 53.658 52.037 0.008 0.000 0.627 38 A CB -0.519 18.483 19.000 0.004 0.000 0.815 38 A HN 0.307 nan 8.150 nan 0.000 0.443 39 K N 0.093 120.499 120.400 0.010 0.000 2.001 39 K HA -0.257 4.012 4.320 -0.085 0.000 0.214 39 K C 1.560 178.168 176.600 0.014 0.000 1.050 39 K CA 2.103 58.397 56.287 0.011 0.000 0.934 39 K CB -0.285 32.220 32.500 0.008 0.000 0.718 39 K HN 0.667 nan 8.250 nan 0.000 0.443 40 D N -0.261 120.147 120.400 0.014 0.000 2.234 40 D HA -0.066 4.523 4.640 -0.085 0.000 0.205 40 D C 1.652 177.965 176.300 0.022 0.000 0.962 40 D CA 0.976 54.985 54.000 0.016 0.000 0.855 40 D CB -0.313 40.496 40.800 0.014 0.000 0.951 40 D HN 0.255 nan 8.370 nan 0.000 0.500 41 A N 1.169 124.003 122.820 0.023 0.000 1.877 41 A HA -0.075 4.194 4.320 -0.085 0.000 0.216 41 A C 2.403 180.009 177.584 0.038 0.000 1.186 41 A CA 1.168 53.224 52.037 0.032 0.000 0.620 41 A CB -0.890 18.128 19.000 0.030 0.000 0.822 41 A HN 0.264 nan 8.150 nan 0.000 0.443 42 L N -0.888 120.355 121.223 0.033 0.000 2.056 42 L HA -0.072 4.217 4.340 -0.085 0.000 0.207 42 L C 2.866 179.755 176.870 0.030 0.000 1.078 42 L CA 0.984 55.846 54.840 0.037 0.000 0.749 42 L CB -0.974 41.104 42.059 0.032 0.000 0.901 42 L HN 0.495 nan 8.230 nan 0.000 0.433 43 G N -0.028 108.785 108.800 0.023 0.000 2.440 43 G HA2 -0.285 3.624 3.960 -0.085 0.000 0.218 43 G HA3 -0.285 3.624 3.960 -0.085 0.000 0.218 43 G C 1.786 176.698 174.900 0.020 0.000 1.154 43 G CA 0.950 46.060 45.100 0.018 0.000 0.767 43 G HN 0.462 nan 8.290 nan 0.000 0.552 44 A N 0.350 123.186 122.820 0.025 0.000 1.865 44 A HA 0.035 4.304 4.320 -0.085 0.000 0.217 44 A C 2.388 179.991 177.584 0.030 0.000 1.191 44 A CA 1.655 53.709 52.037 0.029 0.000 0.623 44 A CB -0.519 18.501 19.000 0.034 0.000 0.826 44 A HN 0.293 nan 8.150 nan 0.000 0.444 45 L N 0.150 121.394 121.223 0.035 0.000 1.976 45 L HA -0.160 4.129 4.340 -0.085 0.000 0.209 45 L C 2.084 178.965 176.870 0.018 0.000 1.071 45 L CA 2.219 57.078 54.840 0.031 0.000 0.746 45 L CB -1.562 40.532 42.059 0.058 0.000 0.890 45 L HN 0.490 nan 8.230 nan 0.000 0.432 46 N N -0.559 118.153 118.700 0.021 0.000 2.132 46 N HA -0.239 4.450 4.740 -0.085 0.000 0.191 46 N C 1.315 176.825 175.510 0.000 0.000 1.015 46 N CA 1.452 54.505 53.050 0.005 0.000 0.864 46 N CB -0.111 38.379 38.487 0.005 0.000 1.006 46 N HN 0.362 nan 8.380 nan 0.000 0.430 47 D N -0.403 120.002 120.400 0.009 0.000 2.144 47 D HA -0.070 4.519 4.640 -0.085 0.000 0.200 47 D C 1.858 178.171 176.300 0.022 0.000 0.978 47 D CA 0.525 54.531 54.000 0.009 0.000 0.833 47 D CB -0.062 40.745 40.800 0.011 0.000 0.961 47 D HN 0.038 nan 8.370 nan 0.000 0.470 48 V N 0.678 120.615 119.914 0.039 0.000 2.358 48 V HA -0.190 3.879 4.120 -0.085 0.000 0.246 48 V C 2.398 178.552 176.094 0.100 0.000 1.047 48 V CA 1.004 63.361 62.300 0.095 0.000 1.035 48 V CB -0.349 31.511 31.823 0.061 0.000 0.658 48 V HN 0.233 nan 8.190 nan 0.000 0.452 49 I N -0.302 120.279 120.570 0.018 0.000 2.127 49 I HA -0.290 3.829 4.170 -0.085 0.000 0.241 49 I C 2.408 178.525 176.117 -0.000 0.000 1.075 49 I CA 1.776 63.069 61.300 -0.012 0.000 1.334 49 I CB -0.366 37.602 38.000 -0.054 0.000 1.040 49 I HN 0.258 nan 8.210 nan 0.000 0.405 50 L N 0.602 121.819 121.223 -0.009 0.000 2.012 50 L HA -0.256 4.032 4.340 -0.085 0.000 0.210 50 L C 2.683 179.540 176.870 -0.022 0.000 1.073 50 L CA 1.589 56.419 54.840 -0.017 0.000 0.748 50 L CB -0.635 41.412 42.059 -0.020 0.000 0.891 50 L HN 0.278 nan 8.230 nan 0.000 0.431 51 K N -0.276 120.107 120.400 -0.028 0.000 2.057 51 K HA -0.206 4.063 4.320 -0.085 0.000 0.207 51 K C 1.727 178.215 176.600 -0.187 0.000 1.049 51 K CA 1.712 57.930 56.287 -0.116 0.000 0.931 51 K CB -0.053 32.358 32.500 -0.149 0.000 0.714 51 K HN 0.399 nan 8.250 nan 0.000 0.440 52 H N -1.454 117.595 119.070 -0.036 0.000 2.575 52 H HA 0.222 4.727 4.556 -0.085 0.000 0.267 52 H C 0.488 175.794 175.328 -0.035 0.000 0.966 52 H CA 0.595 56.621 56.048 -0.036 0.000 1.165 52 H CB 1.062 30.797 29.762 -0.046 0.000 1.433 52 H HN 0.510 nan 8.280 nan 0.000 0.544 53 G N 1.144 109.976 108.800 0.053 0.000 2.298 53 G HA2 -0.274 3.635 3.960 -0.085 0.000 0.287 53 G HA3 -0.274 3.635 3.960 -0.085 0.000 0.287 53 G C -0.105 174.803 174.900 0.014 0.000 1.075 53 G CA 0.208 45.320 45.100 0.020 0.000 0.960 53 G HN 0.243 nan 8.290 nan 0.000 0.502 54 V N 1.613 121.526 119.914 -0.002 0.000 2.493 54 V HA 0.353 4.422 4.120 -0.085 0.000 0.292 54 V C 1.661 177.728 176.094 -0.045 0.000 1.016 54 V CA 0.723 63.005 62.300 -0.029 0.000 1.097 54 V CB 0.371 32.158 31.823 -0.060 0.000 0.947 54 V HN 0.894 nan 8.190 nan 0.000 0.479 55 T N 2.346 116.897 114.554 -0.005 0.000 2.771 55 T HA 0.199 4.497 4.350 -0.085 0.000 0.290 55 T C 0.870 175.586 174.700 0.027 0.000 1.005 55 T CA 0.075 62.194 62.100 0.030 0.000 0.944 55 T CB 0.468 69.382 68.868 0.076 0.000 1.147 55 T HN 0.430 nan 8.240 nan 0.000 0.534 56 Y N 0.806 121.156 120.300 0.083 0.000 2.337 56 Y HA 0.157 4.656 4.550 -0.085 0.000 0.293 56 Y C -0.612 175.377 175.900 0.148 0.000 1.123 56 Y CA 0.593 58.773 58.100 0.135 0.000 1.201 56 Y CB -1.187 37.330 38.460 0.095 0.000 1.011 56 Y HN 0.535 nan 8.280 nan 0.000 0.545 57 P HA -0.160 nan 4.420 nan 0.000 0.216 57 P C 0.973 178.355 177.300 0.137 0.000 1.153 57 P CA 1.827 65.024 63.100 0.162 0.000 0.848 57 P CB 0.048 31.813 31.700 0.109 0.000 0.787 58 E N -1.551 118.719 120.200 0.117 0.000 2.058 58 E HA -0.248 4.051 4.350 -0.085 0.000 0.194 58 E C 2.035 178.726 176.600 0.151 0.000 0.997 58 E CA 1.107 57.560 56.400 0.089 0.000 0.801 58 E CB -0.761 28.961 29.700 0.036 0.000 0.746 58 E HN 0.271 nan 8.360 nan 0.000 0.450 59 Y N 1.989 122.312 120.300 0.038 0.000 2.165 59 Y HA -0.240 4.259 4.550 -0.085 0.000 0.286 59 Y C 2.139 178.135 175.900 0.160 0.000 1.155 59 Y CA 1.676 59.829 58.100 0.088 0.000 1.164 59 Y CB -0.066 38.357 38.460 -0.061 0.000 0.978 59 Y HN -0.124 nan 8.280 nan 0.000 0.513 60 R N -0.733 119.793 120.500 0.043 0.000 2.080 60 R HA -0.167 4.122 4.340 -0.085 0.000 0.236 60 R C 2.237 178.524 176.300 -0.023 0.000 1.137 60 R CA 1.871 57.949 56.100 -0.036 0.000 0.943 60 R CB -1.047 29.300 30.300 0.079 0.000 0.846 60 R HN 0.259 nan 8.270 nan 0.000 0.431 61 V N 1.277 121.223 119.914 0.054 0.000 2.250 61 V HA -0.319 3.750 4.120 -0.085 0.000 0.250 61 V C 2.040 178.216 176.094 0.137 0.000 1.060 61 V CA 2.203 64.552 62.300 0.081 0.000 1.030 61 V CB -0.625 31.243 31.823 0.075 0.000 0.643 61 V HN 0.292 nan 8.190 nan 0.000 0.445 62 F N 0.862 120.784 119.950 -0.047 0.000 2.069 62 F HA -0.289 4.187 4.527 -0.086 0.000 0.298 62 F C 2.651 178.462 175.800 0.019 0.000 1.113 62 F CA 2.407 60.392 58.000 -0.025 0.000 1.214 62 F CB -0.139 38.834 39.000 -0.046 0.000 0.978 62 F HN 0.018 nan 8.300 nan 0.000 0.474 63 K N 0.123 120.356 120.400 -0.279 0.000 2.063 63 K HA -0.305 3.963 4.320 -0.085 0.000 0.208 63 K C 2.149 178.625 176.600 -0.206 0.000 1.048 63 K CA 1.841 57.893 56.287 -0.393 0.000 0.928 63 K CB -0.318 31.916 32.500 -0.444 0.000 0.713 63 K HN 0.311 nan 8.250 nan 0.000 0.442 64 Q N -0.215 119.529 119.800 -0.093 0.000 2.170 64 Q HA -0.180 4.109 4.340 -0.085 0.000 0.203 64 Q C 1.609 177.606 176.000 -0.005 0.000 0.976 64 Q CA 1.857 57.637 55.803 -0.039 0.000 0.858 64 Q CB -0.400 28.337 28.738 -0.001 0.000 0.907 64 Q HN 0.539 nan 8.270 nan 0.000 0.433 65 W N -0.256 120.945 121.300 -0.165 0.000 2.418 65 W HA -0.018 4.590 4.660 -0.087 0.000 0.292 65 W C 1.247 177.601 176.519 -0.276 0.000 1.213 65 W CA 1.059 58.300 57.345 -0.173 0.000 1.283 65 W CB -0.118 29.285 29.460 -0.096 0.000 1.119 65 W HN 0.172 nan 8.180 nan 0.000 0.542 66 L N 0.419 121.519 121.223 -0.206 0.000 2.012 66 L HA -0.258 4.031 4.340 -0.085 0.000 0.210 66 L C 2.402 179.083 176.870 -0.315 0.000 1.073 66 L CA 1.708 56.323 54.840 -0.375 0.000 0.748 66 L CB -0.924 40.982 42.059 -0.254 0.000 0.891 66 L HN 0.015 nan 8.230 nan 0.000 0.431 67 I N -0.125 120.315 120.570 -0.217 0.000 2.118 67 I HA -0.345 3.774 4.170 -0.085 0.000 0.241 67 I C 2.163 178.148 176.117 -0.221 0.000 1.070 67 I CA 1.479 62.682 61.300 -0.161 0.000 1.327 67 I CB -0.619 37.313 38.000 -0.113 0.000 1.034 67 I HN 0.263 nan 8.210 nan 0.000 0.405 68 D N 0.787 121.025 120.400 -0.269 0.000 2.133 68 D HA -0.162 4.426 4.640 -0.085 0.000 0.195 68 D C 2.379 178.393 176.300 -0.477 0.000 0.997 68 D CA 1.280 55.095 54.000 -0.308 0.000 0.840 68 D CB -0.681 39.955 40.800 -0.274 0.000 0.947 68 D HN 0.175 nan 8.370 nan 0.000 0.452 69 V N 1.152 120.582 119.914 -0.808 0.000 2.252 69 V HA -0.245 3.824 4.120 -0.085 0.000 0.249 69 V C 2.618 178.239 176.094 -0.788 0.000 1.056 69 V CA 2.276 63.919 62.300 -1.095 0.000 1.022 69 V CB -1.223 29.414 31.823 -1.977 0.000 0.641 69 V HN 0.300 nan 8.190 nan 0.000 0.445 70 G N -0.880 107.611 108.800 -0.516 0.000 2.476 70 G HA2 -0.280 3.628 3.960 -0.085 0.000 0.218 70 G HA3 -0.280 3.628 3.960 -0.085 0.000 0.218 70 G C 1.490 176.331 174.900 -0.098 0.000 1.164 70 G CA 1.100 46.156 45.100 -0.073 0.000 0.768 70 G HN 0.595 nan 8.290 nan 0.000 0.560 71 E N -0.098 120.014 120.200 -0.146 0.000 2.216 71 E HA 0.021 4.320 4.350 -0.085 0.000 0.192 71 E C 2.584 179.123 176.600 -0.102 0.000 0.988 71 E CA 0.394 56.734 56.400 -0.100 0.000 0.834 71 E CB -0.093 29.550 29.700 -0.095 0.000 0.772 71 E HN 0.407 nan 8.360 nan 0.000 0.479 72 G N 0.196 108.902 108.800 -0.156 0.000 2.920 72 G HA2 0.066 3.975 3.960 -0.085 0.000 0.208 72 G HA3 0.066 3.975 3.960 -0.085 0.000 0.208 72 G C 1.071 175.912 174.900 -0.098 0.000 1.159 72 G CA 0.203 45.227 45.100 -0.126 0.000 0.784 72 G HN 0.347 nan 8.290 nan 0.000 0.535 73 G N 0.356 109.099 108.800 -0.094 0.000 2.321 73 G HA2 -0.281 3.628 3.960 -0.085 0.000 0.287 73 G HA3 -0.281 3.628 3.960 -0.085 0.000 0.287 73 G C 0.560 175.432 174.900 -0.047 0.000 1.018 73 G CA 0.536 45.615 45.100 -0.035 0.000 0.855 73 G HN 0.555 nan 8.290 nan 0.000 0.507 74 E N -1.474 118.620 120.200 -0.177 0.000 2.394 74 E HA 0.179 4.478 4.350 -0.085 0.000 0.191 74 E C 1.496 178.007 176.600 -0.149 0.000 1.044 74 E CA -0.601 55.704 56.400 -0.158 0.000 0.939 74 E CB 0.055 29.632 29.700 -0.205 0.000 1.089 74 E HN 0.811 nan 8.360 nan 0.000 0.456 75 W N 1.045 122.326 121.300 -0.032 0.000 2.408 75 W HA -0.062 4.547 4.660 -0.085 0.000 0.311 75 W C -0.713 175.837 176.519 0.052 0.000 1.190 75 W CA 0.594 57.937 57.345 -0.004 0.000 1.321 75 W CB -0.854 28.578 29.460 -0.046 0.000 1.143 75 W HN 0.197 nan 8.180 nan 0.000 0.501 76 P HA -0.204 nan 4.420 nan 0.000 0.216 76 P C 1.646 178.976 177.300 0.049 0.000 1.153 76 P CA 1.246 64.412 63.100 0.111 0.000 0.848 76 P CB -0.304 31.410 31.700 0.023 0.000 0.787 77 L N -0.805 120.434 121.223 0.027 0.000 1.971 77 L HA -0.192 4.097 4.340 -0.085 0.000 0.215 77 L C 2.274 179.204 176.870 0.100 0.000 1.072 77 L CA 1.993 56.843 54.840 0.016 0.000 0.758 77 L CB -1.612 40.474 42.059 0.046 0.000 0.889 77 L HN -0.100 nan 8.230 nan 0.000 0.433 78 F N -0.841 119.161 119.950 0.086 0.000 2.146 78 F HA -0.158 4.319 4.527 -0.084 0.000 0.298 78 F C 2.044 178.037 175.800 0.322 0.000 1.096 78 F CA 1.645 59.779 58.000 0.223 0.000 1.275 78 F CB -0.208 38.847 39.000 0.093 0.000 1.008 78 F HN 0.084 nan 8.300 nan 0.000 0.480 79 L N -0.089 121.363 121.223 0.380 0.000 2.109 79 L HA -0.163 4.125 4.340 -0.085 0.000 0.207 79 L C 2.017 178.929 176.870 0.070 0.000 1.086 79 L CA 1.212 56.213 54.840 0.267 0.000 0.760 79 L CB -0.657 41.591 42.059 0.316 0.000 0.910 79 L HN 0.047 nan 8.230 nan 0.000 0.437 80 D N -0.714 119.699 120.400 0.022 0.000 2.149 80 D HA -0.124 4.465 4.640 -0.085 0.000 0.201 80 D C 2.293 178.531 176.300 -0.103 0.000 0.972 80 D CA 0.932 54.910 54.000 -0.036 0.000 0.835 80 D CB 0.002 40.760 40.800 -0.071 0.000 0.966 80 D HN 0.034 nan 8.370 nan 0.000 0.476 81 V N 0.206 119.979 119.914 -0.235 0.000 2.244 81 V HA -0.208 3.861 4.120 -0.085 0.000 0.244 81 V C 1.872 177.661 176.094 -0.509 0.000 1.042 81 V CA 1.435 63.441 62.300 -0.490 0.000 1.006 81 V CB -0.459 30.867 31.823 -0.827 0.000 0.641 81 V HN 0.095 nan 8.190 nan 0.000 0.446 82 F N -1.658 118.172 119.950 -0.199 0.000 2.754 82 F HA 0.268 4.745 4.527 -0.083 0.000 0.297 82 F C 1.804 177.622 175.800 0.030 0.000 1.122 82 F CA 0.490 58.395 58.000 -0.158 0.000 1.400 82 F CB 0.129 38.806 39.000 -0.539 0.000 1.117 82 F HN 0.045 nan 8.300 nan 0.000 0.587 83 I N -1.389 119.263 120.570 0.137 0.000 4.228 83 I HA -0.016 4.102 4.170 -0.085 0.000 0.298 83 I C 2.059 178.144 176.117 -0.053 0.000 1.206 83 I CA 0.457 61.787 61.300 0.050 0.000 1.322 83 I CB -0.500 37.560 38.000 0.099 0.000 1.411 83 I HN 0.024 nan 8.210 nan 0.000 0.454 84 E N 1.694 121.904 120.200 0.017 0.000 2.273 84 E HA -0.290 4.009 4.350 -0.085 0.000 0.198 84 E C 1.990 178.597 176.600 0.013 0.000 1.002 84 E CA 1.873 58.279 56.400 0.010 0.000 0.828 84 E CB -0.173 29.544 29.700 0.028 0.000 0.747 84 E HN 0.726 nan 8.360 nan 0.000 0.491 85 H N -1.756 117.320 119.070 0.009 0.000 2.457 85 H HA 0.030 4.535 4.556 -0.084 0.000 0.297 85 H C 1.931 177.275 175.328 0.026 0.000 1.092 85 H CA 1.502 57.560 56.048 0.016 0.000 1.309 85 H CB -0.138 29.630 29.762 0.010 0.000 1.382 85 H HN -0.036 nan 8.280 nan 0.000 0.535 86 S N 0.164 115.659 115.700 -0.341 0.000 2.406 86 S HA -0.027 4.391 4.470 -0.085 0.000 0.224 86 S C 2.269 176.823 174.600 -0.077 0.000 1.030 86 S CA 0.603 58.682 58.200 -0.202 0.000 0.958 86 S CB -0.023 63.026 63.200 -0.251 0.000 0.811 86 S HN 0.282 nan 8.310 nan 0.000 0.489 87 V N 2.423 122.298 119.914 -0.065 0.000 2.287 87 V HA -0.174 3.894 4.120 -0.085 0.000 0.248 87 V C 2.705 178.797 176.094 -0.003 0.000 1.053 87 V CA 1.866 64.151 62.300 -0.025 0.000 1.027 87 V CB -0.559 31.253 31.823 -0.017 0.000 0.646 87 V HN 0.423 nan 8.190 nan 0.000 0.447 88 E N 0.393 120.600 120.200 0.011 0.000 2.072 88 E HA -0.250 4.048 4.350 -0.085 0.000 0.191 88 E C 2.255 178.875 176.600 0.033 0.000 0.985 88 E CA 1.541 57.958 56.400 0.029 0.000 0.801 88 E CB -0.132 29.596 29.700 0.047 0.000 0.750 88 E HN 0.741 nan 8.360 nan 0.000 0.452 89 E N -0.147 120.074 120.200 0.034 0.000 2.209 89 E HA -0.135 4.164 4.350 -0.085 0.000 0.196 89 E C 2.015 178.630 176.600 0.026 0.000 0.993 89 E CA 0.926 57.349 56.400 0.039 0.000 0.819 89 E CB 0.256 29.983 29.700 0.046 0.000 0.745 89 E HN 0.087 nan 8.360 nan 0.000 0.477 90 V N 0.721 120.643 119.914 0.014 0.000 2.273 90 V HA -0.207 3.862 4.120 -0.085 0.000 0.242 90 V C 2.291 178.394 176.094 0.015 0.000 1.035 90 V CA 1.341 63.647 62.300 0.011 0.000 1.013 90 V CB -0.462 31.363 31.823 0.002 0.000 0.652 90 V HN 0.339 nan 8.190 nan 0.000 0.452 91 L N 1.411 122.643 121.223 0.015 0.000 2.043 91 L HA -0.181 4.108 4.340 -0.085 0.000 0.212 91 L C 2.439 179.324 176.870 0.024 0.000 1.075 91 L CA 2.530 57.380 54.840 0.017 0.000 0.752 91 L CB -1.107 40.962 42.059 0.016 0.000 0.891 91 L HN 0.260 nan 8.230 nan 0.000 0.432 92 A N -0.373 122.465 122.820 0.030 0.000 1.997 92 A HA -0.291 3.977 4.320 -0.085 0.000 0.221 92 A C 2.339 179.942 177.584 0.033 0.000 1.172 92 A CA 2.113 54.172 52.037 0.036 0.000 0.645 92 A CB -0.635 18.391 19.000 0.044 0.000 0.813 92 A HN 0.604 nan 8.150 nan 0.000 0.454 93 R N 0.186 120.702 120.500 0.027 0.000 2.148 93 R HA -0.072 4.217 4.340 -0.085 0.000 0.227 93 R C 2.266 178.579 176.300 0.022 0.000 1.103 93 R CA 1.469 57.584 56.100 0.024 0.000 0.983 93 R CB -0.322 29.990 30.300 0.020 0.000 0.874 93 R HN 0.691 nan 8.270 nan 0.000 0.451 94 S N 0.025 115.738 115.700 0.021 0.000 2.558 94 S HA 0.107 4.526 4.470 -0.085 0.000 0.217 94 S C 0.540 175.153 174.600 0.021 0.000 0.975 94 S CA -0.305 57.906 58.200 0.019 0.000 0.912 94 S CB 0.175 63.385 63.200 0.016 0.000 0.776 94 S HN 0.103 nan 8.310 nan 0.000 0.526 95 R N 0.238 120.753 120.500 0.026 0.000 2.740 95 R HA 0.522 4.810 4.340 -0.085 0.000 0.282 95 R C -0.066 176.253 176.300 0.032 0.000 0.969 95 R CA -0.908 55.209 56.100 0.028 0.000 0.918 95 R CB 1.039 31.358 30.300 0.032 0.000 1.175 95 R HN -0.082 nan 8.270 nan 0.000 0.464 96 K N 0.805 121.224 120.400 0.031 0.000 2.361 96 K HA 0.119 4.387 4.320 -0.085 0.000 0.194 96 K C 0.992 177.614 176.600 0.037 0.000 1.032 96 K CA 0.191 56.497 56.287 0.031 0.000 1.048 96 K CB 0.912 33.426 32.500 0.024 0.000 0.842 96 K HN 0.787 nan 8.250 nan 0.000 0.526 97 G N 0.690 109.517 108.800 0.045 0.000 2.504 97 G HA2 0.057 3.965 3.960 -0.085 0.000 0.257 97 G HA3 0.057 3.965 3.960 -0.085 0.000 0.257 97 G C -0.277 174.669 174.900 0.076 0.000 1.451 97 G CA -0.361 44.773 45.100 0.056 0.000 1.059 97 G HN 0.018 nan 8.290 nan 0.000 0.550 98 T N 1.820 116.439 114.554 0.108 0.000 2.939 98 T HA 0.151 4.450 4.350 -0.085 0.000 0.319 98 T C 0.698 175.489 174.700 0.153 0.000 1.082 98 T CA 0.062 62.255 62.100 0.155 0.000 1.133 98 T CB 0.241 69.281 68.868 0.288 0.000 1.019 98 T HN 0.120 nan 8.240 nan 0.000 0.548 99 M N 2.911 122.607 119.600 0.160 0.000 2.238 99 M HA 0.272 4.701 4.480 -0.085 0.000 0.350 99 M C 1.019 177.398 176.300 0.130 0.000 1.321 99 M CA -0.428 54.949 55.300 0.129 0.000 1.097 99 M CB -0.341 32.330 32.600 0.119 0.000 1.713 99 M HN 0.760 nan 8.290 nan 0.000 0.455 100 G N 1.264 110.122 108.800 0.096 0.000 2.535 100 G HA2 0.602 4.510 3.960 -0.085 0.000 0.303 100 G HA3 0.602 4.510 3.960 -0.085 0.000 0.303 100 G C -0.634 174.310 174.900 0.072 0.000 1.237 100 G CA -0.324 44.822 45.100 0.076 0.000 0.986 100 G HN 0.711 nan 8.290 nan 0.000 0.494 101 S N -1.929 113.804 115.700 0.056 0.000 2.727 101 S HA 0.496 4.915 4.470 -0.085 0.000 0.278 101 S C -0.574 174.061 174.600 0.058 0.000 1.186 101 S CA -0.644 57.595 58.200 0.064 0.000 0.836 101 S CB 0.768 64.005 63.200 0.062 0.000 1.186 101 S HN 1.093 nan 8.310 nan 0.000 0.499 102 I N 0.898 121.509 120.570 0.069 0.000 2.529 102 I HA 0.441 4.559 4.170 -0.085 0.000 0.284 102 I C 1.280 177.454 176.117 0.094 0.000 1.082 102 I CA -0.092 61.249 61.300 0.068 0.000 1.406 102 I CB 0.774 38.811 38.000 0.063 0.000 1.405 102 I HN 0.958 nan 8.210 nan 0.000 0.548 103 E N 4.848 125.102 120.200 0.089 0.000 2.085 103 E HA 0.044 4.343 4.350 -0.085 0.000 0.194 103 E C 1.129 177.792 176.600 0.106 0.000 0.994 103 E CA 1.151 57.636 56.400 0.141 0.000 0.801 103 E CB -0.159 29.593 29.700 0.087 0.000 0.743 103 E HN 1.124 nan 8.360 nan 0.000 0.453 104 G N -0.197 108.619 108.800 0.027 0.000 2.782 104 G HA2 -0.206 3.703 3.960 -0.085 0.000 0.228 104 G HA3 -0.206 3.703 3.960 -0.085 0.000 0.228 104 G C -2.138 172.627 174.900 -0.225 0.000 1.372 104 G CA -0.212 44.842 45.100 -0.077 0.000 0.862 104 G HN 0.219 nan 8.290 nan 0.000 0.547 105 P HA 0.210 nan 4.420 nan 0.000 0.249 105 P C 0.521 177.293 177.300 -0.879 0.000 1.229 105 P CA 0.986 63.642 63.100 -0.739 0.000 0.788 105 P CB -0.033 31.012 31.700 -1.091 0.000 1.072 106 Y N -3.547 116.469 120.300 -0.474 0.000 2.557 106 Y HA 0.203 4.703 4.550 -0.084 0.000 0.247 106 Y C 0.758 176.425 175.900 -0.389 0.000 1.164 106 Y CA -1.091 56.560 58.100 -0.748 0.000 1.218 106 Y CB -0.007 37.724 38.460 -1.215 0.000 1.210 106 Y HN -0.150 nan 8.280 nan 0.000 0.529 107 Y N 2.413 122.469 120.300 -0.408 0.000 2.610 107 Y HA 0.329 4.827 4.550 -0.087 0.000 0.332 107 Y C -0.540 175.079 175.900 -0.468 0.000 1.201 107 Y CA -0.715 56.818 58.100 -0.946 0.000 1.465 107 Y CB 0.158 38.142 38.460 -0.793 0.000 1.283 107 Y HN 0.016 nan 8.280 nan 0.000 0.563 108 I N 5.723 125.674 120.570 -1.032 0.000 2.545 108 I HA 0.255 4.374 4.170 -0.085 0.000 0.292 108 I C -0.290 175.268 176.117 -0.931 0.000 1.040 108 I CA -0.851 60.015 61.300 -0.723 0.000 1.068 108 I CB 1.912 39.813 38.000 -0.165 0.000 1.251 108 I HN 0.617 nan 8.210 nan 0.000 0.424 109 E N 4.343 124.130 120.200 -0.688 0.000 2.349 109 E HA 0.143 4.442 4.350 -0.085 0.000 0.262 109 E C 0.172 176.669 176.600 -0.171 0.000 1.088 109 E CA -0.267 55.877 56.400 -0.426 0.000 0.899 109 E CB 0.566 30.116 29.700 -0.249 0.000 1.044 109 E HN 0.578 nan 8.360 nan 0.000 0.420 110 N N 1.667 120.283 118.700 -0.139 0.000 2.705 110 N HA -0.185 4.503 4.740 -0.085 0.000 0.255 110 N C -0.956 174.313 175.510 -0.402 0.000 1.008 110 N CA 0.464 53.406 53.050 -0.179 0.000 0.742 110 N CB -0.648 37.764 38.487 -0.125 0.000 0.906 110 N HN 0.466 nan 8.380 nan 0.000 0.541 111 S N -0.178 115.270 115.700 -0.421 0.000 2.573 111 S HA 0.392 4.811 4.470 -0.085 0.000 0.277 111 S C -2.353 171.889 174.600 -0.597 0.000 1.346 111 S CA -1.003 56.749 58.200 -0.746 0.000 1.034 111 S CB 1.308 64.372 63.200 -0.228 0.000 0.879 111 S HN 0.119 nan 8.310 nan 0.000 0.528 112 P HA 0.238 nan 4.420 nan 0.000 0.271 112 P C -0.441 176.728 177.300 -0.218 0.000 1.216 112 P CA -0.290 62.543 63.100 -0.444 0.000 0.776 112 P CB 0.295 31.738 31.700 -0.430 0.000 0.881 113 E N 1.427 121.539 120.200 -0.146 0.000 2.366 113 E HA 0.389 4.688 4.350 -0.085 0.000 0.266 113 E C -0.366 176.212 176.600 -0.037 0.000 1.051 113 E CA -0.276 56.081 56.400 -0.071 0.000 0.884 113 E CB 0.360 30.028 29.700 -0.052 0.000 1.006 113 E HN 0.332 nan 8.360 nan 0.000 0.417 114 L N 2.862 124.084 121.223 -0.002 0.000 2.371 114 L HA 0.505 4.794 4.340 -0.085 0.000 0.262 114 L C -2.267 174.627 176.870 0.039 0.000 1.006 114 L CA -2.454 52.399 54.840 0.022 0.000 0.818 114 L CB 1.858 43.942 42.059 0.043 0.000 1.354 114 L HN 0.411 nan 8.230 nan 0.000 0.415 115 P HA 0.022 nan 4.420 nan 0.000 0.272 115 P C 0.480 177.828 177.300 0.080 0.000 1.254 115 P CA -0.185 62.947 63.100 0.054 0.000 0.795 115 P CB 0.726 32.455 31.700 0.048 0.000 1.022 116 S N -0.713 115.038 115.700 0.085 0.000 2.365 116 S HA -0.178 4.241 4.470 -0.085 0.000 0.225 116 S C 0.921 175.605 174.600 0.140 0.000 1.039 116 S CA 1.414 59.685 58.200 0.117 0.000 1.033 116 S CB -0.496 62.763 63.200 0.097 0.000 0.887 116 S HN 0.516 nan 8.310 nan 0.000 0.447 117 K N 0.344 120.808 120.400 0.107 0.000 2.274 117 K HA 0.499 4.768 4.320 -0.085 0.000 0.262 117 K C -0.779 175.879 176.600 0.097 0.000 0.961 117 K CA -0.608 55.745 56.287 0.111 0.000 0.833 117 K CB 1.068 33.620 32.500 0.087 0.000 1.102 117 K HN 0.513 nan 8.250 nan 0.000 0.436 118 C N -0.312 119.053 119.300 0.109 0.000 3.293 118 C HA 0.685 5.094 4.460 -0.085 0.000 0.362 118 C C -0.767 174.281 174.990 0.097 0.000 1.539 118 C CA -0.832 58.242 59.018 0.093 0.000 1.201 118 C CB 1.224 29.019 27.740 0.092 0.000 1.770 118 C HN 0.729 nan 8.230 nan 0.000 0.440 119 T N 1.001 115.605 114.554 0.083 0.000 2.908 119 T HA 0.643 4.942 4.350 -0.085 0.000 0.290 119 T C -0.808 173.943 174.700 0.086 0.000 1.034 119 T CA -0.279 61.870 62.100 0.083 0.000 1.010 119 T CB 1.436 70.343 68.868 0.065 0.000 1.068 119 T HN 0.664 nan 8.240 nan 0.000 0.481 120 L N 3.791 125.072 121.223 0.095 0.000 2.371 120 L HA 0.397 4.686 4.340 -0.085 0.000 0.272 120 L C -2.117 174.800 176.870 0.078 0.000 1.124 120 L CA -1.899 52.999 54.840 0.097 0.000 0.816 120 L CB 0.122 42.251 42.059 0.117 0.000 1.129 120 L HN 0.386 nan 8.230 nan 0.000 0.448 121 P HA 0.181 nan 4.420 nan 0.000 0.265 121 P C -0.928 176.406 177.300 0.057 0.000 1.193 121 P CA 0.122 63.269 63.100 0.077 0.000 0.765 121 P CB 0.408 32.177 31.700 0.115 0.000 0.823 122 M N 0.385 120.010 119.600 0.041 0.000 2.643 122 M HA 0.536 4.964 4.480 -0.085 0.000 0.276 122 M C -1.248 175.063 176.300 0.018 0.000 1.200 122 M CA -1.065 54.247 55.300 0.021 0.000 0.863 122 M CB 2.339 34.951 32.600 0.021 0.000 1.711 122 M HN 0.004 nan 8.290 nan 0.000 0.492 123 R N 0.672 121.177 120.500 0.008 0.000 2.541 123 R HA 0.373 4.661 4.340 -0.085 0.000 0.263 123 R C 0.607 176.917 176.300 0.016 0.000 1.112 123 R CA -0.642 55.464 56.100 0.010 0.000 1.170 123 R CB 0.536 30.838 30.300 0.002 0.000 1.167 123 R HN 0.750 nan 8.270 nan 0.000 0.582 124 E N 1.400 121.611 120.200 0.017 0.000 2.097 124 E HA -0.262 4.037 4.350 -0.085 0.000 0.196 124 E C 1.450 178.063 176.600 0.021 0.000 1.000 124 E CA 1.651 58.062 56.400 0.019 0.000 0.804 124 E CB 0.000 29.711 29.700 0.018 0.000 0.740 124 E HN 0.496 nan 8.360 nan 0.000 0.454 125 E N 1.016 121.231 120.200 0.025 0.000 2.171 125 E HA -0.186 4.112 4.350 -0.085 0.000 0.197 125 E C 1.615 178.233 176.600 0.030 0.000 0.997 125 E CA 1.351 57.770 56.400 0.033 0.000 0.810 125 E CB -0.065 29.663 29.700 0.047 0.000 0.738 125 E HN 0.260 nan 8.360 nan 0.000 0.467 126 D N 0.382 120.797 120.400 0.024 0.000 2.269 126 D HA -0.095 4.493 4.640 -0.085 0.000 0.208 126 D C 1.203 177.515 176.300 0.019 0.000 0.963 126 D CA 0.588 54.601 54.000 0.021 0.000 0.864 126 D CB -0.081 40.727 40.800 0.014 0.000 0.936 126 D HN 0.352 nan 8.370 nan 0.000 0.505 127 E N 0.539 120.751 120.200 0.019 0.000 2.418 127 E HA -0.123 4.176 4.350 -0.085 0.000 0.197 127 E C 1.644 178.253 176.600 0.015 0.000 1.026 127 E CA 0.391 56.801 56.400 0.018 0.000 0.862 127 E CB 0.175 29.886 29.700 0.019 0.000 0.799 127 E HN 0.029 nan 8.360 nan 0.000 0.518 128 K N 0.731 121.140 120.400 0.015 0.000 2.366 128 K HA -0.006 4.263 4.320 -0.085 0.000 0.198 128 K C 0.531 177.135 176.600 0.007 0.000 1.044 128 K CA 0.392 56.687 56.287 0.012 0.000 0.973 128 K CB 0.324 32.834 32.500 0.016 0.000 0.767 128 K HN -0.093 nan 8.250 nan 0.000 0.475 129 I N 1.130 121.702 120.570 0.005 0.000 2.488 129 I HA 0.085 4.204 4.170 -0.085 0.000 0.299 129 I C 0.318 176.426 176.117 -0.015 0.000 0.984 129 I CA -0.549 60.748 61.300 -0.005 0.000 1.250 129 I CB 0.978 38.975 38.000 -0.005 0.000 1.389 129 I HN -0.074 nan 8.210 nan 0.000 0.488 130 T N 7.338 121.875 114.554 -0.028 0.000 2.800 130 T HA 0.070 4.368 4.350 -0.085 0.000 0.283 130 T C -2.289 172.383 174.700 -0.046 0.000 0.999 130 T CA -0.335 61.743 62.100 -0.036 0.000 1.176 130 T CB -0.066 68.774 68.868 -0.047 0.000 0.973 130 T HN 0.285 nan 8.240 nan 0.000 0.519 131 P HA 0.357 nan 4.420 nan 0.000 0.274 131 P C -1.105 176.143 177.300 -0.087 0.000 1.231 131 P CA -0.650 62.420 63.100 -0.051 0.000 0.790 131 P CB 0.600 32.270 31.700 -0.049 0.000 0.951 132 L N 3.124 124.304 121.223 -0.072 0.000 2.356 132 L HA 0.508 4.797 4.340 -0.085 0.000 0.277 132 L C -1.315 175.517 176.870 -0.064 0.000 0.996 132 L CA -0.536 54.262 54.840 -0.070 0.000 0.822 132 L CB 1.784 43.833 42.059 -0.017 0.000 1.256 132 L HN 0.020 nan 8.230 nan 0.000 0.413 133 V N 5.832 125.642 119.914 -0.172 0.000 2.357 133 V HA 0.397 4.465 4.120 -0.085 0.000 0.284 133 V C -0.860 175.290 176.094 0.094 0.000 1.018 133 V CA -0.335 61.888 62.300 -0.128 0.000 0.841 133 V CB 1.164 32.701 31.823 -0.477 0.000 0.991 133 V HN 0.631 nan 8.190 nan 0.000 0.437 134 F N 4.731 124.719 119.950 0.064 0.000 2.403 134 F HA 0.701 5.175 4.527 -0.087 0.000 0.355 134 F C 0.238 176.169 175.800 0.218 0.000 1.119 134 F CA -0.014 58.074 58.000 0.148 0.000 1.007 134 F CB 1.382 40.480 39.000 0.163 0.000 1.194 134 F HN 0.447 nan 8.300 nan 0.000 0.443 135 S N 3.256 118.782 115.700 -0.290 0.000 2.607 135 S HA 1.013 5.431 4.470 -0.085 0.000 0.303 135 S C -0.098 174.092 174.600 -0.684 0.000 1.086 135 S CA -0.363 57.619 58.200 -0.363 0.000 0.995 135 S CB 1.748 64.841 63.200 -0.179 0.000 1.084 135 S HN 1.150 nan 8.310 nan 0.000 0.507 136 G N 0.393 108.558 108.800 -1.059 0.000 2.336 136 G HA2 0.437 4.345 3.960 -0.085 0.000 0.286 136 G HA3 0.437 4.345 3.960 -0.085 0.000 0.286 136 G C -2.297 172.003 174.900 -1.000 0.000 1.269 136 G CA -0.628 43.940 45.100 -0.887 0.000 0.873 136 G HN 0.652 nan 8.290 nan 0.000 0.494 137 Q N -0.671 118.878 119.800 -0.418 0.000 2.359 137 Q HA 0.597 4.886 4.340 -0.085 0.000 0.274 137 Q C -1.254 174.846 176.000 0.166 0.000 1.074 137 Q CA -0.764 54.971 55.803 -0.113 0.000 0.810 137 Q CB 2.681 31.351 28.738 -0.114 0.000 1.342 137 Q HN 0.579 nan 8.270 nan 0.000 0.427 138 V N 2.946 123.033 119.914 0.288 0.000 2.364 138 V HA 0.440 4.508 4.120 -0.085 0.000 0.272 138 V C 0.403 176.577 176.094 0.134 0.000 1.036 138 V CA -0.314 62.149 62.300 0.271 0.000 0.880 138 V CB 0.480 32.470 31.823 0.279 0.000 0.991 138 V HN 0.909 nan 8.190 nan 0.000 0.460 139 T N 0.862 115.473 114.554 0.096 0.000 2.883 139 T HA 0.704 5.003 4.350 -0.085 0.000 0.284 139 T C -0.467 174.263 174.700 0.051 0.000 1.041 139 T CA -0.701 61.429 62.100 0.050 0.000 1.007 139 T CB 2.148 71.025 68.868 0.015 0.000 1.220 139 T HN 0.659 nan 8.240 nan 0.000 0.552 140 D N 0.071 120.491 120.400 0.033 0.000 2.539 140 D HA 0.360 4.949 4.640 -0.085 0.000 0.276 140 D C 1.251 177.564 176.300 0.022 0.000 1.206 140 D CA -0.899 53.119 54.000 0.030 0.000 1.081 140 D CB -0.026 40.788 40.800 0.024 0.000 1.142 140 D HN 0.267 nan 8.370 nan 0.000 0.595 141 L N -0.340 120.895 121.223 0.020 0.000 2.083 141 L HA -0.051 4.237 4.340 -0.085 0.000 0.209 141 L C 1.668 178.543 176.870 0.008 0.000 1.083 141 L CA 1.697 56.546 54.840 0.015 0.000 0.752 141 L CB -0.841 41.227 42.059 0.016 0.000 0.899 141 L HN 0.429 nan 8.230 nan 0.000 0.433 142 D N -0.984 119.420 120.400 0.008 0.000 2.183 142 D HA 0.060 4.649 4.640 -0.085 0.000 0.203 142 D C 1.769 178.069 176.300 -0.001 0.000 0.969 142 D CA 1.369 55.371 54.000 0.003 0.000 0.842 142 D CB 0.178 40.981 40.800 0.004 0.000 0.957 142 D HN 0.350 nan 8.370 nan 0.000 0.484 143 G N -0.182 108.618 108.800 0.000 0.000 2.183 143 G HA2 -0.210 3.699 3.960 -0.085 0.000 0.168 143 G HA3 -0.210 3.699 3.960 -0.085 0.000 0.168 143 G C -0.220 174.677 174.900 -0.004 0.000 1.008 143 G CA -0.339 44.757 45.100 -0.007 0.000 0.677 143 G HN 0.331 nan 8.290 nan 0.000 0.498 144 N N 0.566 119.268 118.700 0.003 0.000 2.508 144 N HA 0.482 5.170 4.740 -0.085 0.000 0.264 144 N C 0.803 176.320 175.510 0.012 0.000 1.216 144 N CA 0.540 53.593 53.050 0.005 0.000 0.943 144 N CB 0.859 39.351 38.487 0.007 0.000 1.113 144 N HN 0.420 nan 8.380 nan 0.000 0.447 145 G N 0.692 109.499 108.800 0.011 0.000 2.378 145 G HA2 0.373 4.282 3.960 -0.085 0.000 0.255 145 G HA3 0.373 4.282 3.960 -0.085 0.000 0.255 145 G C -0.538 174.380 174.900 0.029 0.000 1.270 145 G CA -0.503 44.608 45.100 0.019 0.000 0.876 145 G HN 0.411 nan 8.290 nan 0.000 0.521 146 L N 2.333 123.583 121.223 0.045 0.000 2.294 146 L HA 0.526 4.815 4.340 -0.085 0.000 0.283 146 L C 0.786 177.688 176.870 0.054 0.000 1.015 146 L CA -0.754 54.115 54.840 0.047 0.000 0.831 146 L CB 1.496 43.588 42.059 0.054 0.000 1.217 146 L HN 0.638 nan 8.230 nan 0.000 0.420 147 A N 2.100 124.945 122.820 0.042 0.000 2.272 147 A HA 0.631 4.900 4.320 -0.085 0.000 0.275 147 A C 1.093 178.701 177.584 0.040 0.000 1.096 147 A CA 0.296 52.358 52.037 0.042 0.000 0.822 147 A CB 0.391 19.410 19.000 0.032 0.000 1.088 147 A HN 1.034 nan 8.150 nan 0.000 0.495 148 G N -1.271 107.553 108.800 0.040 0.000 2.366 148 G HA2 0.238 4.147 3.960 -0.085 0.000 0.299 148 G HA3 0.238 4.147 3.960 -0.085 0.000 0.299 148 G C 0.257 175.179 174.900 0.036 0.000 1.020 148 G CA 0.773 45.893 45.100 0.034 0.000 1.026 148 G HN 2.077 nan 8.290 nan 0.000 0.512 149 A N -0.411 122.439 122.820 0.050 0.000 2.365 149 A HA 0.890 5.159 4.320 -0.085 0.000 0.318 149 A C 0.016 177.628 177.584 0.047 0.000 1.091 149 A CA -0.651 51.416 52.037 0.050 0.000 0.763 149 A CB 1.456 20.500 19.000 0.073 0.000 1.248 149 A HN 0.390 nan 8.150 nan 0.000 0.442 150 K N 0.565 120.977 120.400 0.020 0.000 2.318 150 K HA 0.667 4.936 4.320 -0.085 0.000 0.249 150 K C -1.458 175.119 176.600 -0.038 0.000 0.942 150 K CA -0.687 55.603 56.287 0.005 0.000 0.808 150 K CB 2.580 35.085 32.500 0.007 0.000 1.189 150 K HN 0.367 nan 8.250 nan 0.000 0.428 151 V N 2.300 122.187 119.914 -0.044 0.000 2.407 151 V HA 0.219 4.287 4.120 -0.085 0.000 0.291 151 V C -0.641 175.456 176.094 0.005 0.000 1.018 151 V CA -0.792 61.452 62.300 -0.093 0.000 0.842 151 V CB 1.389 33.098 31.823 -0.190 0.000 0.996 151 V HN 0.719 nan 8.190 nan 0.000 0.426 152 E N 3.828 124.060 120.200 0.053 0.000 2.115 152 E HA 0.446 4.745 4.350 -0.085 0.000 0.282 152 E C -1.051 175.734 176.600 0.309 0.000 0.987 152 E CA -0.600 55.918 56.400 0.197 0.000 0.797 152 E CB 1.907 31.761 29.700 0.257 0.000 1.086 152 E HN 0.401 nan 8.360 nan 0.000 0.397 153 L N 5.180 126.590 121.223 0.313 0.000 2.331 153 L HA 0.632 4.921 4.340 -0.085 0.000 0.275 153 L C -1.517 175.699 176.870 0.577 0.000 1.022 153 L CA -0.377 54.653 54.840 0.315 0.000 0.812 153 L CB 0.678 42.844 42.059 0.178 0.000 1.257 153 L HN 0.595 nan 8.230 nan 0.000 0.435 154 W N 4.812 126.270 121.300 0.264 0.000 3.419 154 W HA 0.675 5.288 4.660 -0.079 0.000 0.298 154 W C -1.679 175.104 176.519 0.439 0.000 1.260 154 W CA -0.636 56.890 57.345 0.302 0.000 1.199 154 W CB 0.471 30.125 29.460 0.323 0.000 1.349 154 W HN 0.910 nan 8.180 nan 0.000 0.557 155 H N 0.975 120.207 119.070 0.270 0.000 2.887 155 H HA 0.717 5.222 4.556 -0.086 0.000 0.290 155 H C -1.411 173.701 175.328 -0.360 0.000 1.429 155 H CA -0.627 55.431 56.048 0.017 0.000 1.137 155 H CB 0.643 30.310 29.762 -0.159 0.000 1.824 155 H HN 1.025 nan 8.280 nan 0.000 0.520 156 A N 0.747 123.155 122.820 -0.685 0.000 2.271 156 A HA 0.397 4.666 4.320 -0.085 0.000 0.288 156 A C -0.220 177.160 177.584 -0.340 0.000 1.094 156 A CA 0.108 51.603 52.037 -0.902 0.000 0.828 156 A CB 0.113 18.576 19.000 -0.895 0.000 1.091 156 A HN 0.733 nan 8.150 nan 0.000 0.493 157 D N -0.348 119.916 120.400 -0.228 0.000 2.340 157 D HA 0.116 4.704 4.640 -0.085 0.000 0.251 157 D C 0.559 176.860 176.300 0.001 0.000 1.080 157 D CA -0.688 53.272 54.000 -0.068 0.000 0.971 157 D CB 0.310 41.101 40.800 -0.015 0.000 1.137 157 D HN 0.364 nan 8.370 nan 0.000 0.475 158 N N -0.149 118.566 118.700 0.026 0.000 2.396 158 N HA -0.207 4.482 4.740 -0.085 0.000 0.191 158 N C 0.278 175.825 175.510 0.062 0.000 1.015 158 N CA 1.252 54.325 53.050 0.039 0.000 0.893 158 N CB -0.192 38.316 38.487 0.034 0.000 0.956 158 N HN 0.465 nan 8.380 nan 0.000 0.445 159 D N -1.589 118.868 120.400 0.094 0.000 2.347 159 D HA 0.177 4.766 4.640 -0.085 0.000 0.213 159 D C 1.111 177.341 176.300 -0.117 0.000 0.985 159 D CA 0.845 54.899 54.000 0.090 0.000 0.879 159 D CB -0.129 40.889 40.800 0.362 0.000 0.919 159 D HN 0.273 nan 8.370 nan 0.000 0.526 160 G N 0.049 108.815 108.800 -0.056 0.000 2.176 160 G HA2 -0.305 3.604 3.960 -0.085 0.000 0.252 160 G HA3 -0.305 3.604 3.960 -0.085 0.000 0.252 160 G C -0.356 174.472 174.900 -0.119 0.000 1.024 160 G CA -0.207 44.880 45.100 -0.022 0.000 0.755 160 G HN 0.369 nan 8.290 nan 0.000 0.507 161 Y N -1.329 119.044 120.300 0.121 0.000 2.420 161 Y HA 0.676 5.176 4.550 -0.083 0.000 0.334 161 Y C 0.350 176.198 175.900 -0.087 0.000 1.094 161 Y CA -1.185 56.988 58.100 0.121 0.000 1.126 161 Y CB 1.309 39.878 38.460 0.182 0.000 1.217 161 Y HN 0.140 nan 8.280 nan 0.000 0.462 162 Y N 0.561 120.918 120.300 0.094 0.000 2.409 162 Y HA 0.318 4.821 4.550 -0.080 0.000 0.339 162 Y C 0.313 176.273 175.900 0.100 0.000 1.033 162 Y CA -1.079 57.013 58.100 -0.013 0.000 1.094 162 Y CB 1.738 40.002 38.460 -0.327 0.000 1.210 162 Y HN 0.603 nan 8.280 nan 0.000 0.456 163 S N 1.505 117.316 115.700 0.185 0.000 2.584 163 S HA 0.093 4.512 4.470 -0.085 0.000 0.270 163 S C 0.171 174.824 174.600 0.089 0.000 1.346 163 S CA -0.367 57.858 58.200 0.043 0.000 1.018 163 S CB 0.726 63.886 63.200 -0.067 0.000 0.899 163 S HN 0.860 nan 8.310 nan 0.000 0.542 164 Q N -1.038 118.679 119.800 -0.139 0.000 2.393 164 Q HA -0.224 4.065 4.340 -0.085 0.000 0.235 164 Q C -0.479 175.197 176.000 -0.540 0.000 0.823 164 Q CA 1.689 57.291 55.803 -0.336 0.000 1.284 164 Q CB -1.845 26.630 28.738 -0.439 0.000 1.669 164 Q HN 0.834 nan 8.270 nan 0.000 0.597 165 F N -1.309 118.643 119.950 0.003 0.000 2.880 165 F HA 0.532 5.008 4.527 -0.084 0.000 0.328 165 F C 0.305 176.164 175.800 0.098 0.000 1.146 165 F CA 0.184 58.233 58.000 0.081 0.000 1.135 165 F CB 1.567 40.634 39.000 0.112 0.000 1.151 165 F HN 0.084 nan 8.300 nan 0.000 0.523 166 A N -0.006 122.885 122.820 0.119 0.000 2.466 166 A HA 0.619 4.887 4.320 -0.085 0.000 0.284 166 A C -2.290 175.273 177.584 -0.035 0.000 1.049 166 A CA -1.021 51.048 52.037 0.054 0.000 0.760 166 A CB 0.978 19.987 19.000 0.015 0.000 1.274 166 A HN -0.029 nan 8.150 nan 0.000 0.412 167 P HA -0.159 nan 4.420 nan 0.000 0.225 167 P C 1.104 178.379 177.300 -0.042 0.000 1.148 167 P CA 1.454 64.525 63.100 -0.049 0.000 0.779 167 P CB -0.031 31.650 31.700 -0.032 0.000 0.780 168 H N -1.605 117.382 119.070 -0.139 0.000 2.547 168 H HA 0.099 4.602 4.556 -0.088 0.000 0.272 168 H C 0.430 175.698 175.328 -0.101 0.000 0.989 168 H CA 0.248 56.223 56.048 -0.122 0.000 1.214 168 H CB -0.674 29.000 29.762 -0.146 0.000 1.389 168 H HN 0.147 nan 8.280 nan 0.000 0.577 169 L N 2.347 123.240 121.223 -0.551 0.000 2.325 169 L HA 0.357 4.646 4.340 -0.085 0.000 0.279 169 L C -2.073 174.653 176.870 -0.239 0.000 1.054 169 L CA -2.158 52.422 54.840 -0.433 0.000 0.804 169 L CB 1.464 43.262 42.059 -0.435 0.000 1.200 169 L HN 0.009 nan 8.230 nan 0.000 0.436 170 P HA -0.005 nan 4.420 nan 0.000 0.268 170 P C 0.244 177.426 177.300 -0.196 0.000 1.204 170 P CA -0.224 62.794 63.100 -0.137 0.000 0.768 170 P CB 0.460 32.121 31.700 -0.064 0.000 0.842 171 E N 1.626 121.639 120.200 -0.311 0.000 2.401 171 E HA -0.166 4.133 4.350 -0.085 0.000 0.199 171 E C -0.070 175.956 176.600 -0.957 0.000 1.023 171 E CA 0.952 56.969 56.400 -0.638 0.000 0.859 171 E CB -0.301 28.944 29.700 -0.759 0.000 0.780 171 E HN 0.552 nan 8.360 nan 0.000 0.523 172 W N 1.379 122.665 121.300 -0.024 0.000 2.599 172 W HA 0.313 4.920 4.660 -0.088 0.000 0.396 172 W C 0.078 176.595 176.519 -0.003 0.000 0.944 172 W CA -0.998 56.343 57.345 -0.007 0.000 2.042 172 W CB 0.173 29.629 29.460 -0.006 0.000 1.184 172 W HN -0.102 nan 8.180 nan 0.000 0.604 173 N N 2.562 121.308 118.700 0.076 0.000 2.414 173 N HA 0.005 4.693 4.740 -0.085 0.000 0.268 173 N C 0.655 176.182 175.510 0.027 0.000 1.286 173 N CA 0.636 53.704 53.050 0.030 0.000 0.896 173 N CB 0.327 38.785 38.487 -0.049 0.000 1.093 173 N HN 0.276 nan 8.380 nan 0.000 0.480 174 L N 1.128 122.360 121.223 0.015 0.000 3.717 174 L HA -0.292 3.997 4.340 -0.085 0.000 0.411 174 L C -0.395 176.510 176.870 0.059 0.000 1.233 174 L CA 0.708 55.501 54.840 -0.079 0.000 0.917 174 L CB -1.532 40.293 42.059 -0.389 0.000 1.902 174 L HN 0.644 nan 8.230 nan 0.000 0.894 175 R N -0.275 120.347 120.500 0.203 0.000 2.686 175 R HA 0.851 5.140 4.340 -0.085 0.000 0.283 175 R C 0.203 176.643 176.300 0.234 0.000 0.978 175 R CA -0.189 56.102 56.100 0.319 0.000 0.897 175 R CB 2.243 32.816 30.300 0.455 0.000 1.192 175 R HN 0.119 nan 8.270 nan 0.000 0.457 176 G N 0.120 109.037 108.800 0.195 0.000 2.547 176 G HA2 0.321 4.230 3.960 -0.085 0.000 0.291 176 G HA3 0.321 4.230 3.960 -0.085 0.000 0.291 176 G C -1.375 173.569 174.900 0.073 0.000 1.471 176 G CA -0.513 44.636 45.100 0.082 0.000 0.798 176 G HN 0.310 nan 8.290 nan 0.000 0.504 177 T N 1.466 116.022 114.554 0.003 0.000 2.853 177 T HA 0.441 4.739 4.350 -0.085 0.000 0.317 177 T C -0.048 174.666 174.700 0.024 0.000 1.059 177 T CA -0.083 62.026 62.100 0.015 0.000 0.954 177 T CB 0.542 69.394 68.868 -0.026 0.000 0.994 177 T HN 0.338 nan 8.240 nan 0.000 0.479 178 I N 4.473 125.071 120.570 0.046 0.000 2.352 178 I HA 0.205 4.324 4.170 -0.085 0.000 0.290 178 I C 0.249 176.401 176.117 0.058 0.000 1.036 178 I CA -0.431 60.907 61.300 0.062 0.000 1.336 178 I CB 0.571 38.623 38.000 0.088 0.000 1.407 178 I HN 0.470 nan 8.210 nan 0.000 0.497 179 I N 6.654 127.262 120.570 0.063 0.000 2.294 179 I HA 0.331 4.449 4.170 -0.085 0.000 0.295 179 I C 0.799 176.972 176.117 0.092 0.000 1.098 179 I CA -0.305 61.032 61.300 0.061 0.000 1.277 179 I CB -0.140 37.885 38.000 0.042 0.000 1.434 179 I HN 0.561 nan 8.210 nan 0.000 0.498 180 A N 5.825 128.712 122.820 0.112 0.000 2.407 180 A HA 0.353 4.622 4.320 -0.085 0.000 0.248 180 A C 0.336 177.983 177.584 0.105 0.000 1.082 180 A CA -0.518 51.611 52.037 0.153 0.000 0.785 180 A CB 0.244 19.373 19.000 0.214 0.000 1.020 180 A HN 0.783 nan 8.150 nan 0.000 0.489 181 D N 1.029 121.486 120.400 0.095 0.000 2.447 181 D HA 0.286 4.875 4.640 -0.085 0.000 0.265 181 D C 0.749 177.079 176.300 0.050 0.000 1.250 181 D CA -0.109 53.929 54.000 0.062 0.000 1.046 181 D CB 0.134 40.964 40.800 0.050 0.000 1.095 181 D HN 0.546 nan 8.370 nan 0.000 0.555 182 E N -0.461 119.761 120.200 0.036 0.000 2.430 182 E HA -0.319 3.979 4.350 -0.085 0.000 0.243 182 E C 1.068 177.685 176.600 0.027 0.000 1.111 182 E CA 2.497 58.913 56.400 0.027 0.000 1.097 182 E CB -0.211 29.500 29.700 0.019 0.000 0.941 182 E HN 0.602 nan 8.360 nan 0.000 0.473 183 E N -1.939 118.277 120.200 0.027 0.000 2.603 183 E HA 0.240 4.539 4.350 -0.085 0.000 0.211 183 E C 0.684 177.304 176.600 0.034 0.000 0.995 183 E CA 0.398 56.811 56.400 0.022 0.000 0.990 183 E CB 1.197 30.901 29.700 0.007 0.000 1.036 183 E HN 0.377 nan 8.360 nan 0.000 0.475 184 G N 2.577 111.414 108.800 0.062 0.000 2.175 184 G HA2 -0.282 3.627 3.960 -0.085 0.000 0.244 184 G HA3 -0.282 3.627 3.960 -0.085 0.000 0.244 184 G C 0.241 175.228 174.900 0.144 0.000 0.982 184 G CA -0.126 45.040 45.100 0.109 0.000 0.641 184 G HN 0.177 nan 8.290 nan 0.000 0.527 185 R N -0.356 120.177 120.500 0.055 0.000 2.531 185 R HA 0.670 4.958 4.340 -0.085 0.000 0.273 185 R C -0.054 176.277 176.300 0.052 0.000 1.070 185 R CA -0.118 55.939 56.100 -0.070 0.000 1.112 185 R CB 0.559 30.791 30.300 -0.113 0.000 1.049 185 R HN 0.689 nan 8.270 nan 0.000 0.508 186 Y N -2.276 118.050 120.300 0.043 0.000 2.552 186 Y HA 0.458 4.955 4.550 -0.088 0.000 0.337 186 Y C -1.134 174.801 175.900 0.057 0.000 1.094 186 Y CA -1.279 56.865 58.100 0.074 0.000 1.028 186 Y CB 1.837 40.374 38.460 0.130 0.000 1.321 186 Y HN 0.637 nan 8.280 nan 0.000 0.456 187 E N 3.519 123.848 120.200 0.215 0.000 2.265 187 E HA 0.610 4.909 4.350 -0.085 0.000 0.262 187 E C -2.084 174.662 176.600 0.244 0.000 0.889 187 E CA -0.629 55.873 56.400 0.170 0.000 0.789 187 E CB 1.493 31.244 29.700 0.084 0.000 1.221 187 E HN 0.816 nan 8.360 nan 0.000 0.414 188 I N 3.175 123.935 120.570 0.318 0.000 2.466 188 I HA 0.283 4.402 4.170 -0.085 0.000 0.289 188 I C -0.471 175.788 176.117 0.236 0.000 1.026 188 I CA -0.562 60.913 61.300 0.292 0.000 1.078 188 I CB 2.418 40.639 38.000 0.368 0.000 1.249 188 I HN 0.381 nan 8.210 nan 0.000 0.429 189 T N 3.630 118.278 114.554 0.156 0.000 2.824 189 T HA 0.635 4.933 4.350 -0.085 0.000 0.280 189 T C -0.148 174.616 174.700 0.107 0.000 0.995 189 T CA -0.479 61.682 62.100 0.102 0.000 1.009 189 T CB 1.875 70.781 68.868 0.062 0.000 0.955 189 T HN 0.749 nan 8.240 nan 0.000 0.452 190 T N 1.182 115.792 114.554 0.093 0.000 2.612 190 T HA 0.641 4.939 4.350 -0.085 0.000 0.296 190 T C -0.949 173.799 174.700 0.079 0.000 1.148 190 T CA -0.876 61.294 62.100 0.117 0.000 1.077 190 T CB 0.493 69.490 68.868 0.214 0.000 1.591 190 T HN 0.613 nan 8.240 nan 0.000 0.479 191 I N 0.455 121.094 120.570 0.114 0.000 2.934 191 I HA 0.719 4.838 4.170 -0.085 0.000 0.315 191 I C -0.264 175.861 176.117 0.014 0.000 0.997 191 I CA -1.007 60.329 61.300 0.060 0.000 1.184 191 I CB 1.090 39.123 38.000 0.053 0.000 1.400 191 I HN 0.697 nan 8.210 nan 0.000 0.549 192 Q N 3.608 123.358 119.800 -0.083 0.000 2.331 192 Q HA 0.505 4.794 4.340 -0.085 0.000 0.257 192 Q C -2.615 173.233 176.000 -0.254 0.000 0.957 192 Q CA -1.506 54.150 55.803 -0.246 0.000 0.923 192 Q CB 1.144 29.704 28.738 -0.296 0.000 1.212 192 Q HN 0.417 nan 8.270 nan 0.000 0.443 193 P HA 0.216 nan 4.420 nan 0.000 0.272 193 P C -1.396 175.835 177.300 -0.114 0.000 1.223 193 P CA -0.173 62.857 63.100 -0.116 0.000 0.784 193 P CB 1.032 32.687 31.700 -0.075 0.000 0.923 194 A N 3.473 126.281 122.820 -0.019 0.000 2.324 194 A HA 0.620 4.889 4.320 -0.085 0.000 0.330 194 A C -2.411 175.268 177.584 0.159 0.000 1.165 194 A CA -1.940 50.123 52.037 0.043 0.000 0.813 194 A CB -0.274 18.754 19.000 0.048 0.000 1.197 194 A HN 0.376 nan 8.150 nan 0.000 0.484 195 P HA -0.080 nan 4.420 nan 0.000 0.255 195 P C -0.994 176.677 177.300 0.618 0.000 1.161 195 P CA 0.882 64.272 63.100 0.484 0.000 0.768 195 P CB -0.269 31.739 31.700 0.514 0.000 0.746 196 Y N 3.680 124.208 120.300 0.380 0.000 2.359 196 Y HA 0.146 4.641 4.550 -0.092 0.000 0.334 196 Y C 0.688 176.584 175.900 -0.008 0.000 1.058 196 Y CA -0.071 58.152 58.100 0.204 0.000 1.244 196 Y CB 0.688 39.299 38.460 0.251 0.000 1.187 196 Y HN 0.317 nan 8.280 nan 0.000 0.510 197 Q N 7.897 127.103 119.800 -0.990 0.000 2.303 197 Q HA 0.383 4.672 4.340 -0.085 0.000 0.257 197 Q C -0.317 174.871 176.000 -1.354 0.000 0.941 197 Q CA -0.914 53.975 55.803 -1.524 0.000 0.931 197 Q CB 0.680 28.193 28.738 -2.042 0.000 1.215 197 Q HN 0.851 nan 8.270 nan 0.000 0.437 198 I N 1.565 121.619 120.570 -0.861 0.000 2.813 198 I HA 0.282 4.400 4.170 -0.085 0.000 0.287 198 I C -2.136 173.765 176.117 -0.360 0.000 1.196 198 I CA -1.916 59.124 61.300 -0.432 0.000 1.421 198 I CB -0.012 37.916 38.000 -0.119 0.000 1.365 198 I HN 0.463 nan 8.210 nan 0.000 0.591 199 P HA -0.013 nan 4.420 nan 0.000 0.264 199 P C 0.345 177.600 177.300 -0.075 0.000 1.179 199 P CA 0.291 63.340 63.100 -0.085 0.000 0.763 199 P CB 0.567 32.284 31.700 0.029 0.000 0.806 200 T N -2.582 111.929 114.554 -0.072 0.000 2.987 200 T HA -0.000 4.298 4.350 -0.085 0.000 0.248 200 T C 0.581 175.284 174.700 0.004 0.000 0.997 200 T CA -0.023 62.053 62.100 -0.040 0.000 1.013 200 T CB -0.283 68.540 68.868 -0.076 0.000 1.077 200 T HN 0.369 nan 8.240 nan 0.000 0.483 201 D N 2.141 122.543 120.400 0.003 0.000 3.008 201 D HA 0.435 5.023 4.640 -0.085 0.000 0.242 201 D C 0.570 176.882 176.300 0.019 0.000 1.222 201 D CA -0.329 53.680 54.000 0.015 0.000 0.883 201 D CB -0.245 40.562 40.800 0.012 0.000 1.110 201 D HN 0.586 nan 8.370 nan 0.000 0.455 202 G N -0.222 108.596 108.800 0.030 0.000 2.708 202 G HA2 0.424 4.333 3.960 -0.085 0.000 0.289 202 G HA3 0.424 4.333 3.960 -0.085 0.000 0.289 202 G C -2.401 172.533 174.900 0.056 0.000 1.416 202 G CA -1.366 43.745 45.100 0.017 0.000 0.829 202 G HN -0.247 nan 8.290 nan 0.000 0.480 203 P HA -0.088 nan 4.420 nan 0.000 0.216 203 P C 1.996 179.506 177.300 0.349 0.000 1.153 203 P CA 2.062 65.193 63.100 0.052 0.000 0.858 203 P CB 0.092 31.541 31.700 -0.420 0.000 0.789 204 T N -1.316 113.378 114.554 0.234 0.000 2.788 204 T HA -0.094 4.205 4.350 -0.085 0.000 0.268 204 T C 2.009 177.004 174.700 0.491 0.000 1.044 204 T CA 1.797 64.188 62.100 0.485 0.000 1.139 204 T CB -1.198 67.895 68.868 0.375 0.000 0.867 204 T HN 0.228 nan 8.240 nan 0.000 0.454 205 G N 0.153 109.116 108.800 0.271 0.000 2.494 205 G HA2 -0.089 3.820 3.960 -0.085 0.000 0.216 205 G HA3 -0.089 3.820 3.960 -0.085 0.000 0.216 205 G C 1.391 176.382 174.900 0.152 0.000 1.140 205 G CA 0.330 45.529 45.100 0.165 0.000 0.801 205 G HN 0.489 nan 8.290 nan 0.000 0.536 206 Q N -0.663 119.254 119.800 0.195 0.000 2.172 206 Q HA -0.060 4.229 4.340 -0.085 0.000 0.200 206 Q C 2.041 178.154 176.000 0.188 0.000 0.964 206 Q CA 0.819 56.724 55.803 0.169 0.000 0.855 206 Q CB -0.242 28.608 28.738 0.188 0.000 0.918 206 Q HN 0.432 nan 8.270 nan 0.000 0.444 207 F N 1.039 121.096 119.950 0.178 0.000 2.046 207 F HA -0.240 4.236 4.527 -0.086 0.000 0.297 207 F C 1.683 177.489 175.800 0.010 0.000 1.123 207 F CA 1.787 59.809 58.000 0.038 0.000 1.199 207 F CB -0.456 38.647 39.000 0.171 0.000 0.972 207 F HN 0.054 nan 8.300 nan 0.000 0.474 208 I N 0.556 121.040 120.570 -0.144 0.000 2.151 208 I HA -0.309 3.810 4.170 -0.085 0.000 0.243 208 I C 2.443 178.461 176.117 -0.166 0.000 1.080 208 I CA 2.055 63.225 61.300 -0.216 0.000 1.339 208 I CB -0.762 37.259 38.000 0.035 0.000 1.039 208 I HN 0.284 nan 8.210 nan 0.000 0.409 209 E N 1.642 121.800 120.200 -0.069 0.000 2.150 209 E HA -0.167 4.132 4.350 -0.085 0.000 0.193 209 E C 2.026 178.588 176.600 -0.063 0.000 0.985 209 E CA 1.413 57.788 56.400 -0.042 0.000 0.814 209 E CB -0.163 29.536 29.700 -0.002 0.000 0.752 209 E HN 0.424 nan 8.360 nan 0.000 0.466 210 A N 0.564 123.330 122.820 -0.091 0.000 2.216 210 A HA -0.125 4.143 4.320 -0.085 0.000 0.214 210 A C 1.672 179.170 177.584 -0.144 0.000 1.160 210 A CA 1.223 53.201 52.037 -0.099 0.000 0.725 210 A CB -0.481 18.463 19.000 -0.093 0.000 0.784 210 A HN 0.522 nan 8.150 nan 0.000 0.472 211 Q N -1.275 118.405 119.800 -0.200 0.000 2.157 211 Q HA 0.185 4.474 4.340 -0.085 0.000 0.229 211 Q C -0.520 175.410 176.000 -0.118 0.000 0.827 211 Q CA -0.496 55.191 55.803 -0.193 0.000 1.055 211 Q CB -0.154 28.397 28.738 -0.311 0.000 1.157 211 Q HN 0.265 nan 8.270 nan 0.000 0.482 212 N N 0.804 119.459 118.700 -0.075 0.000 2.714 212 N HA -0.163 4.526 4.740 -0.085 0.000 0.252 212 N C -0.088 175.423 175.510 0.001 0.000 1.014 212 N CA 1.337 54.372 53.050 -0.026 0.000 0.735 212 N CB -1.200 37.278 38.487 -0.014 0.000 0.924 212 N HN 0.699 nan 8.380 nan 0.000 0.540 213 G N -0.838 107.958 108.800 -0.006 0.000 2.568 213 G HA2 0.547 4.455 3.960 -0.085 0.000 0.293 213 G HA3 0.547 4.455 3.960 -0.085 0.000 0.293 213 G C -0.362 174.630 174.900 0.153 0.000 1.347 213 G CA -0.394 44.754 45.100 0.080 0.000 1.039 213 G HN 0.518 nan 8.290 nan 0.000 0.523 214 H N -1.314 117.754 119.070 -0.003 0.000 2.679 214 H HA 0.506 5.009 4.556 -0.089 0.000 0.360 214 H C -2.698 172.565 175.328 -0.109 0.000 1.105 214 H CA -2.610 53.422 56.048 -0.027 0.000 1.196 214 H CB 2.172 31.932 29.762 -0.004 0.000 1.636 214 H HN 0.254 nan 8.280 nan 0.000 0.531 215 P HA 0.157 nan 4.420 nan 0.000 0.236 215 P C -1.016 175.797 177.300 -0.811 0.000 1.749 215 P CA -0.164 62.606 63.100 -0.549 0.000 0.994 215 P CB -0.593 30.831 31.700 -0.460 0.000 1.599 216 W N 1.154 121.947 121.300 -0.845 0.000 2.433 216 W HA 0.410 5.027 4.660 -0.071 0.000 0.315 216 W C 0.796 177.046 176.519 -0.449 0.000 1.087 216 W CA -0.598 56.259 57.345 -0.814 0.000 1.205 216 W CB 1.362 29.750 29.460 -1.787 0.000 1.288 216 W HN -0.246 nan 8.180 nan 0.000 0.504 217 R N 3.919 124.482 120.500 0.104 0.000 2.540 217 R HA 0.392 4.681 4.340 -0.085 0.000 0.287 217 R C -2.118 174.489 176.300 0.511 0.000 0.980 217 R CA -1.792 54.479 56.100 0.284 0.000 0.966 217 R CB 0.717 31.242 30.300 0.374 0.000 1.106 217 R HN 0.103 nan 8.270 nan 0.000 0.480 218 P HA -0.090 nan 4.420 nan 0.000 0.271 218 P C -0.740 176.966 177.300 0.677 0.000 1.233 218 P CA 0.053 63.454 63.100 0.501 0.000 0.795 218 P CB 0.402 32.256 31.700 0.256 0.000 0.936 219 A N 1.861 125.010 122.820 0.549 0.000 2.363 219 A HA 0.545 4.813 4.320 -0.085 0.000 0.270 219 A C 0.195 178.061 177.584 0.470 0.000 1.121 219 A CA -0.071 52.209 52.037 0.405 0.000 0.800 219 A CB -0.128 19.066 19.000 0.324 0.000 1.052 219 A HN 0.826 nan 8.150 nan 0.000 0.493 220 H N 0.489 119.664 119.070 0.175 0.000 3.079 220 H HA 0.494 5.000 4.556 -0.083 0.000 0.356 220 H C -2.002 173.123 175.328 -0.339 0.000 1.221 220 H CA -0.993 54.944 56.048 -0.185 0.000 1.185 220 H CB 0.466 30.029 29.762 -0.332 0.000 1.882 220 H HN 0.479 nan 8.280 nan 0.000 0.543 221 L N 2.665 123.609 121.223 -0.464 0.000 2.307 221 L HA 0.314 4.603 4.340 -0.085 0.000 0.282 221 L C 0.224 176.733 176.870 -0.601 0.000 1.051 221 L CA -0.738 53.795 54.840 -0.512 0.000 0.804 221 L CB 0.962 42.682 42.059 -0.564 0.000 1.197 221 L HN 0.506 nan 8.230 nan 0.000 0.431 222 H N 4.103 122.833 119.070 -0.567 0.000 2.467 222 H HA 0.635 5.142 4.556 -0.082 0.000 0.331 222 H C -0.879 173.885 175.328 -0.941 0.000 1.120 222 H CA -0.447 54.991 56.048 -1.018 0.000 1.270 222 H CB 1.955 30.389 29.762 -2.215 0.000 1.466 222 H HN 0.278 nan 8.280 nan 0.000 0.504 223 L N 3.767 124.664 121.223 -0.544 0.000 2.493 223 L HA 0.385 4.673 4.340 -0.085 0.000 0.265 223 L C -0.384 176.455 176.870 -0.051 0.000 0.954 223 L CA -0.145 54.572 54.840 -0.205 0.000 0.844 223 L CB 2.090 44.029 42.059 -0.200 0.000 1.302 223 L HN 0.448 nan 8.230 nan 0.000 0.405 224 I N 3.121 123.774 120.570 0.138 0.000 2.354 224 I HA 0.563 4.682 4.170 -0.085 0.000 0.292 224 I C -0.734 175.309 176.117 -0.122 0.000 0.989 224 I CA -0.878 60.419 61.300 -0.005 0.000 1.188 224 I CB 1.902 39.889 38.000 -0.022 0.000 1.342 224 I HN 0.258 nan 8.210 nan 0.000 0.457 225 V N 5.728 125.501 119.914 -0.236 0.000 2.448 225 V HA 0.593 4.662 4.120 -0.085 0.000 0.295 225 V C -0.062 175.944 176.094 -0.147 0.000 1.025 225 V CA -0.297 61.825 62.300 -0.297 0.000 0.859 225 V CB 1.635 33.057 31.823 -0.668 0.000 0.988 225 V HN 0.915 nan 8.190 nan 0.000 0.431 226 S N 2.855 118.504 115.700 -0.085 0.000 2.794 226 S HA 1.034 5.453 4.470 -0.085 0.000 0.299 226 S C -0.634 173.963 174.600 -0.005 0.000 1.179 226 S CA -0.351 57.829 58.200 -0.033 0.000 0.838 226 S CB 2.415 65.602 63.200 -0.022 0.000 1.206 226 S HN 1.982 nan 8.310 nan 0.000 0.523 227 A N 0.080 122.904 122.820 0.008 0.000 2.586 227 A HA 0.712 4.981 4.320 -0.085 0.000 0.298 227 A C -3.495 174.099 177.584 0.017 0.000 1.013 227 A CA -1.086 50.963 52.037 0.021 0.000 0.707 227 A CB -0.101 18.919 19.000 0.033 0.000 1.276 227 A HN 0.589 nan 8.150 nan 0.000 0.414 228 P HA 0.393 nan 4.420 nan 0.000 0.265 228 P C 1.043 178.352 177.300 0.015 0.000 1.193 228 P CA 1.998 65.107 63.100 0.015 0.000 0.765 228 P CB 0.672 32.381 31.700 0.015 0.000 0.823 229 G N 0.896 109.704 108.800 0.012 0.000 2.153 229 G HA2 -0.204 3.704 3.960 -0.085 0.000 0.252 229 G HA3 -0.204 3.704 3.960 -0.085 0.000 0.252 229 G C -0.075 174.833 174.900 0.013 0.000 0.994 229 G CA -0.080 45.027 45.100 0.012 0.000 0.698 229 G HN 0.509 nan 8.290 nan 0.000 0.521 230 K N 0.412 120.820 120.400 0.013 0.000 2.316 230 K HA 0.400 4.669 4.320 -0.085 0.000 0.251 230 K C 0.040 176.646 176.600 0.010 0.000 0.934 230 K CA -0.933 55.363 56.287 0.014 0.000 0.802 230 K CB 1.875 34.386 32.500 0.019 0.000 1.171 230 K HN 0.438 nan 8.250 nan 0.000 0.426 231 E N 2.145 122.351 120.200 0.011 0.000 2.341 231 E HA 0.032 4.331 4.350 -0.085 0.000 0.256 231 E C -0.622 175.980 176.600 0.004 0.000 1.125 231 E CA 0.109 56.514 56.400 0.007 0.000 0.939 231 E CB 0.388 30.095 29.700 0.011 0.000 0.991 231 E HN 0.368 nan 8.360 nan 0.000 0.458 232 S N 2.480 118.177 115.700 -0.006 0.000 2.549 232 S HA -0.013 4.406 4.470 -0.085 0.000 0.278 232 S C -0.204 174.384 174.600 -0.020 0.000 1.344 232 S CA -0.294 57.894 58.200 -0.021 0.000 1.025 232 S CB 1.245 64.427 63.200 -0.030 0.000 0.851 232 S HN 0.513 nan 8.310 nan 0.000 0.530 233 V N 2.220 122.109 119.914 -0.041 0.000 2.735 233 V HA 0.622 4.690 4.120 -0.085 0.000 0.310 233 V C -0.478 175.581 176.094 -0.060 0.000 1.061 233 V CA -0.332 61.950 62.300 -0.029 0.000 0.913 233 V CB 2.259 34.088 31.823 0.010 0.000 1.005 233 V HN 0.888 nan 8.190 nan 0.000 0.428 234 T N 5.022 119.558 114.554 -0.030 0.000 2.797 234 T HA 0.710 5.009 4.350 -0.085 0.000 0.279 234 T C -0.372 174.325 174.700 -0.006 0.000 0.991 234 T CA -0.107 61.978 62.100 -0.025 0.000 0.979 234 T CB 1.372 70.230 68.868 -0.017 0.000 0.943 234 T HN 1.041 nan 8.240 nan 0.000 0.444 235 T N 2.326 116.861 114.554 -0.031 0.000 2.648 235 T HA 0.534 4.833 4.350 -0.085 0.000 0.304 235 T C -1.974 172.642 174.700 -0.140 0.000 1.312 235 T CA -0.605 61.477 62.100 -0.030 0.000 1.023 235 T CB 1.589 70.487 68.868 0.050 0.000 1.612 235 T HN 0.570 nan 8.240 nan 0.000 0.487 236 Q N 0.304 119.975 119.800 -0.215 0.000 2.456 236 Q HA 0.720 5.009 4.340 -0.085 0.000 0.284 236 Q C -1.477 174.156 176.000 -0.611 0.000 1.061 236 Q CA -0.884 54.621 55.803 -0.496 0.000 0.799 236 Q CB 2.857 31.214 28.738 -0.636 0.000 1.445 236 Q HN 0.535 nan 8.270 nan 0.000 0.411 237 L N 1.375 122.110 121.223 -0.812 0.000 2.381 237 L HA 0.624 4.913 4.340 -0.085 0.000 0.268 237 L C -1.329 174.929 176.870 -1.019 0.000 0.997 237 L CA -0.711 53.645 54.840 -0.806 0.000 0.818 237 L CB 1.189 42.857 42.059 -0.652 0.000 1.310 237 L HN 0.613 nan 8.230 nan 0.000 0.416 238 Y N 0.697 120.666 120.300 -0.552 0.000 2.773 238 Y HA 0.638 5.131 4.550 -0.094 0.000 0.323 238 Y C -0.795 174.617 175.900 -0.814 0.000 1.183 238 Y CA -0.912 56.870 58.100 -0.528 0.000 1.144 238 Y CB 1.404 39.753 38.460 -0.184 0.000 1.340 238 Y HN 0.173 nan 8.280 nan 0.000 0.531 239 F N -0.057 119.978 119.950 0.142 0.000 2.518 239 F HA 0.411 4.927 4.527 -0.019 0.000 0.323 239 F C 1.016 176.839 175.800 0.037 0.000 1.129 239 F CA -1.141 56.890 58.000 0.053 0.000 0.920 239 F CB 2.060 41.075 39.000 0.025 0.000 1.160 239 F HN 0.412 nan 8.300 nan 0.000 0.440 240 K N 1.772 122.277 120.400 0.175 0.000 2.173 240 K HA -0.146 4.123 4.320 -0.085 0.000 0.207 240 K C 1.592 178.228 176.600 0.060 0.000 1.046 240 K CA 1.736 58.076 56.287 0.088 0.000 0.929 240 K CB -0.174 32.368 32.500 0.071 0.000 0.720 240 K HN 0.943 nan 8.250 nan 0.000 0.453 241 G N -0.416 108.422 108.800 0.064 0.000 3.192 241 G HA2 0.173 4.082 3.960 -0.085 0.000 0.239 241 G HA3 0.173 4.082 3.960 -0.085 0.000 0.239 241 G C 0.362 175.256 174.900 -0.010 0.000 1.084 241 G CA 0.072 45.179 45.100 0.012 0.000 0.784 241 G HN 0.355 nan 8.290 nan 0.000 0.540 242 G N 0.348 109.172 108.800 0.040 0.000 2.568 242 G HA2 0.296 4.205 3.960 -0.085 0.000 0.231 242 G HA3 0.296 4.205 3.960 -0.085 0.000 0.231 242 G C -0.137 174.715 174.900 -0.080 0.000 1.261 242 G CA -0.080 45.035 45.100 0.026 0.000 0.855 242 G HN 0.226 nan 8.290 nan 0.000 0.576 243 E N -0.240 119.843 120.200 -0.194 0.000 2.390 243 E HA 0.231 4.530 4.350 -0.085 0.000 0.261 243 E C -0.075 176.330 176.600 -0.326 0.000 1.076 243 E CA -0.013 56.078 56.400 -0.514 0.000 0.905 243 E CB 0.186 29.349 29.700 -0.895 0.000 0.984 243 E HN 0.562 nan 8.360 nan 0.000 0.427 244 W N 1.005 122.300 121.300 -0.009 0.000 3.207 244 W HA -0.299 4.312 4.660 -0.081 0.000 0.291 244 W C 0.997 177.538 176.519 0.036 0.000 1.105 244 W CA -0.083 57.303 57.345 0.068 0.000 0.612 244 W CB -1.775 27.796 29.460 0.185 0.000 2.140 244 W HN 0.481 nan 8.180 nan 0.000 1.420 245 I N 1.050 121.683 120.570 0.104 0.000 2.226 245 I HA -0.195 3.924 4.170 -0.085 0.000 0.245 245 I C 1.489 177.599 176.117 -0.011 0.000 1.100 245 I CA 2.125 63.434 61.300 0.016 0.000 1.374 245 I CB -0.250 37.742 38.000 -0.013 0.000 1.057 245 I HN -0.062 nan 8.210 nan 0.000 0.413 246 D N -0.819 119.591 120.400 0.016 0.000 2.615 246 D HA 0.214 4.803 4.640 -0.085 0.000 0.236 246 D C 0.049 176.384 176.300 0.058 0.000 1.233 246 D CA 0.308 54.314 54.000 0.011 0.000 0.829 246 D CB 0.071 40.865 40.800 -0.010 0.000 1.024 246 D HN 0.262 nan 8.370 nan 0.000 0.490 247 S N -0.533 115.253 115.700 0.144 0.000 2.646 247 S HA 0.069 4.487 4.470 -0.085 0.000 0.217 247 S C -0.704 174.102 174.600 0.343 0.000 0.836 247 S CA -0.939 57.399 58.200 0.230 0.000 1.094 247 S CB 0.092 63.418 63.200 0.210 0.000 1.557 247 S HN -0.024 nan 8.310 nan 0.000 0.449 248 D N 1.485 121.976 120.400 0.151 0.000 2.371 248 D HA 0.122 4.711 4.640 -0.085 0.000 0.256 248 D C 1.233 177.532 176.300 -0.001 0.000 1.193 248 D CA -0.033 54.009 54.000 0.071 0.000 0.881 248 D CB 1.636 42.397 40.800 -0.065 0.000 1.143 248 D HN 0.109 nan 8.370 nan 0.000 0.473 249 V N 4.258 124.116 119.914 -0.093 0.000 2.568 249 V HA -0.189 3.880 4.120 -0.085 0.000 0.253 249 V C 1.810 177.744 176.094 -0.268 0.000 1.072 249 V CA 2.452 64.631 62.300 -0.201 0.000 1.084 249 V CB -0.428 31.179 31.823 -0.360 0.000 0.676 249 V HN 0.706 nan 8.190 nan 0.000 0.469 250 A N -1.441 121.236 122.820 -0.238 0.000 2.251 250 A HA 0.200 4.469 4.320 -0.085 0.000 0.209 250 A C 1.337 178.775 177.584 -0.243 0.000 1.187 250 A CA 0.846 52.729 52.037 -0.257 0.000 0.823 250 A CB -0.206 18.690 19.000 -0.173 0.000 0.846 250 A HN 0.896 nan 8.150 nan 0.000 0.486 251 S N -2.060 113.501 115.700 -0.233 0.000 3.614 251 S HA -0.222 4.197 4.470 -0.085 0.000 0.360 251 S C 0.819 175.311 174.600 -0.181 0.000 1.023 251 S CA 0.723 58.758 58.200 -0.274 0.000 1.114 251 S CB -1.732 61.095 63.200 -0.621 0.000 0.907 251 S HN 1.529 nan 8.310 nan 0.000 0.470 252 A N 0.030 122.782 122.820 -0.113 0.000 2.470 252 A HA 0.452 4.721 4.320 -0.085 0.000 0.251 252 A C 0.846 178.434 177.584 0.007 0.000 1.245 252 A CA 0.577 52.605 52.037 -0.014 0.000 0.932 252 A CB 0.259 19.277 19.000 0.031 0.000 1.037 252 A HN 0.783 nan 8.150 nan 0.000 0.522 253 T N -0.996 113.450 114.554 -0.180 0.000 2.799 253 T HA 0.637 4.936 4.350 -0.085 0.000 0.286 253 T C -0.466 174.164 174.700 -0.117 0.000 0.973 253 T CA -0.493 61.373 62.100 -0.391 0.000 1.035 253 T CB 1.506 69.967 68.868 -0.678 0.000 0.932 253 T HN 0.236 nan 8.240 nan 0.000 0.469 254 K N 3.133 123.543 120.400 0.016 0.000 2.281 254 K HA 0.449 4.718 4.320 -0.085 0.000 0.242 254 K C -1.865 174.751 176.600 0.027 0.000 0.971 254 K CA -2.560 53.746 56.287 0.032 0.000 0.834 254 K CB 1.557 34.102 32.500 0.075 0.000 1.181 254 K HN 0.177 nan 8.250 nan 0.000 0.435 255 P HA -0.207 nan 4.420 nan 0.000 0.216 255 P C 0.215 177.542 177.300 0.044 0.000 1.157 255 P CA 1.498 64.612 63.100 0.024 0.000 0.880 255 P CB 0.259 31.973 31.700 0.023 0.000 0.791 256 E N -1.211 119.026 120.200 0.062 0.000 2.409 256 E HA -0.058 4.240 4.350 -0.085 0.000 0.198 256 E C 1.020 177.675 176.600 0.090 0.000 1.024 256 E CA 0.672 57.123 56.400 0.085 0.000 0.861 256 E CB -0.626 29.133 29.700 0.098 0.000 0.788 256 E HN 0.312 nan 8.360 nan 0.000 0.521 257 L N 0.352 121.616 121.223 0.067 0.000 3.066 257 L HA 0.330 4.619 4.340 -0.085 0.000 0.265 257 L C -0.123 176.721 176.870 -0.043 0.000 1.232 257 L CA -0.230 54.604 54.840 -0.011 0.000 1.031 257 L CB 0.444 42.530 42.059 0.045 0.000 1.379 257 L HN -0.006 nan 8.230 nan 0.000 0.563 258 I N 1.619 122.177 120.570 -0.019 0.000 2.306 258 I HA 0.221 4.340 4.170 -0.085 0.000 0.288 258 I C 0.027 176.087 176.117 -0.096 0.000 1.036 258 I CA -0.438 60.841 61.300 -0.035 0.000 1.221 258 I CB 1.047 39.056 38.000 0.014 0.000 1.385 258 I HN 0.083 nan 8.210 nan 0.000 0.472 259 L N 5.471 126.573 121.223 -0.203 0.000 2.464 259 L HA 0.185 4.474 4.340 -0.085 0.000 0.264 259 L C 0.096 176.978 176.870 0.020 0.000 1.199 259 L CA 0.166 54.932 54.840 -0.123 0.000 0.818 259 L CB 0.322 42.264 42.059 -0.195 0.000 1.102 259 L HN 0.556 nan 8.230 nan 0.000 0.473 260 D N 2.337 122.778 120.400 0.068 0.000 2.400 260 D HA 0.275 4.864 4.640 -0.085 0.000 0.272 260 D C -2.504 173.865 176.300 0.115 0.000 1.220 260 D CA -1.489 52.567 54.000 0.094 0.000 0.897 260 D CB 0.952 41.789 40.800 0.062 0.000 1.134 260 D HN 0.112 nan 8.370 nan 0.000 0.507 261 P HA 0.330 nan 4.420 nan 0.000 0.287 261 P C -0.683 176.693 177.300 0.126 0.000 1.281 261 P CA -0.608 62.589 63.100 0.162 0.000 0.781 261 P CB 1.280 33.099 31.700 0.199 0.000 0.903 262 K N 1.231 121.713 120.400 0.136 0.000 2.143 262 K HA 0.434 4.703 4.320 -0.085 0.000 0.272 262 K C 0.479 177.174 176.600 0.158 0.000 1.001 262 K CA -0.335 56.021 56.287 0.115 0.000 0.915 262 K CB 0.690 33.242 32.500 0.087 0.000 1.047 262 K HN 0.364 nan 8.250 nan 0.000 0.458 263 T N 0.589 115.214 114.554 0.117 0.000 2.845 263 T HA 0.549 4.848 4.350 -0.085 0.000 0.288 263 T C 0.469 175.255 174.700 0.145 0.000 0.980 263 T CA -0.695 61.492 62.100 0.144 0.000 1.071 263 T CB 0.593 69.512 68.868 0.085 0.000 0.941 263 T HN 0.558 nan 8.240 nan 0.000 0.487 264 G N 2.612 111.554 108.800 0.237 0.000 2.616 264 G HA2 0.255 4.164 3.960 -0.085 0.000 0.268 264 G HA3 0.255 4.164 3.960 -0.085 0.000 0.268 264 G C 0.409 175.366 174.900 0.095 0.000 1.213 264 G CA -0.580 44.610 45.100 0.150 0.000 0.926 264 G HN 0.794 nan 8.290 nan 0.000 0.523 265 D N -0.391 120.040 120.400 0.051 0.000 2.323 265 D HA -0.049 4.540 4.640 -0.085 0.000 0.209 265 D C 1.891 178.221 176.300 0.051 0.000 0.973 265 D CA 0.926 54.950 54.000 0.038 0.000 0.874 265 D CB 0.036 40.845 40.800 0.016 0.000 0.930 265 D HN 0.576 nan 8.370 nan 0.000 0.521 266 D N -0.051 120.396 120.400 0.079 0.000 2.351 266 D HA -0.045 4.543 4.640 -0.085 0.000 0.216 266 D C 1.666 178.012 176.300 0.076 0.000 0.968 266 D CA 1.090 55.141 54.000 0.085 0.000 0.899 266 D CB -0.491 40.386 40.800 0.129 0.000 0.907 266 D HN 0.180 nan 8.370 nan 0.000 0.514 267 G N -0.381 108.469 108.800 0.082 0.000 2.159 267 G HA2 -0.341 3.568 3.960 -0.085 0.000 0.256 267 G HA3 -0.341 3.568 3.960 -0.085 0.000 0.256 267 G C 0.091 175.028 174.900 0.061 0.000 0.977 267 G CA 0.277 45.415 45.100 0.062 0.000 0.652 267 G HN 0.490 nan 8.290 nan 0.000 0.531 268 K N 0.562 121.018 120.400 0.094 0.000 2.143 268 K HA 0.335 4.604 4.320 -0.085 0.000 0.272 268 K C 0.296 176.903 176.600 0.012 0.000 1.001 268 K CA -0.579 55.711 56.287 0.005 0.000 0.915 268 K CB 0.795 33.245 32.500 -0.083 0.000 1.047 268 K HN 0.326 nan 8.250 nan 0.000 0.458 269 N N 1.664 120.323 118.700 -0.068 0.000 2.520 269 N HA 0.100 4.789 4.740 -0.085 0.000 0.273 269 N C -1.259 174.193 175.510 -0.096 0.000 1.155 269 N CA -0.052 52.995 53.050 -0.005 0.000 0.967 269 N CB 0.481 38.958 38.487 -0.017 0.000 1.092 269 N HN 0.339 nan 8.380 nan 0.000 0.457 270 Y N 0.991 121.333 120.300 0.070 0.000 2.331 270 Y HA 0.369 4.868 4.550 -0.084 0.000 0.334 270 Y C -0.265 175.687 175.900 0.087 0.000 0.960 270 Y CA -0.842 57.302 58.100 0.074 0.000 1.130 270 Y CB 1.331 39.817 38.460 0.043 0.000 1.164 270 Y HN 0.159 nan 8.280 nan 0.000 0.458 271 V N 0.091 120.142 119.914 0.229 0.000 2.789 271 V HA 0.737 4.806 4.120 -0.085 0.000 0.311 271 V C -0.453 175.683 176.094 0.069 0.000 1.073 271 V CA -0.797 61.611 62.300 0.181 0.000 0.921 271 V CB 1.718 33.691 31.823 0.250 0.000 1.009 271 V HN 0.655 nan 8.190 nan 0.000 0.426 272 T N 3.421 117.979 114.554 0.006 0.000 2.855 272 T HA 0.731 5.030 4.350 -0.085 0.000 0.281 272 T C -1.407 173.240 174.700 -0.087 0.000 1.007 272 T CA -0.300 61.720 62.100 -0.133 0.000 1.009 272 T CB 1.340 70.144 68.868 -0.108 0.000 0.983 272 T HN 0.870 nan 8.240 nan 0.000 0.455 273 Y N 2.083 122.110 120.300 -0.455 0.000 2.436 273 Y HA 0.332 4.834 4.550 -0.080 0.000 0.327 273 Y C -1.205 174.415 175.900 -0.467 0.000 1.138 273 Y CA -0.909 56.959 58.100 -0.387 0.000 1.042 273 Y CB 1.443 39.750 38.460 -0.254 0.000 1.302 273 Y HN 0.608 nan 8.280 nan 0.000 0.439 274 N N 5.630 123.735 118.700 -0.992 0.000 2.362 274 N HA 0.411 5.100 4.740 -0.085 0.000 0.298 274 N C -1.734 173.264 175.510 -0.855 0.000 1.048 274 N CA -0.503 52.121 53.050 -0.710 0.000 0.858 274 N CB 1.866 40.123 38.487 -0.383 0.000 1.218 274 N HN 0.366 nan 8.380 nan 0.000 0.488 275 F N 0.645 120.529 119.950 -0.110 0.000 2.415 275 F HA 0.330 4.805 4.527 -0.087 0.000 0.348 275 F C 0.417 176.201 175.800 -0.027 0.000 1.119 275 F CA -0.960 57.012 58.000 -0.047 0.000 1.069 275 F CB 1.374 40.411 39.000 0.061 0.000 1.124 275 F HN 0.003 nan 8.300 nan 0.000 0.472 276 V N 5.465 125.464 119.914 0.143 0.000 2.328 276 V HA 0.293 4.361 4.120 -0.085 0.000 0.278 276 V C -0.092 176.058 176.094 0.093 0.000 1.021 276 V CA -0.653 61.696 62.300 0.081 0.000 0.838 276 V CB 1.218 33.059 31.823 0.030 0.000 0.999 276 V HN 0.557 nan 8.190 nan 0.000 0.447 277 L N 4.535 125.805 121.223 0.078 0.000 2.257 277 L HA 0.460 4.749 4.340 -0.085 0.000 0.290 277 L C 0.385 177.280 176.870 0.041 0.000 1.044 277 L CA -0.453 54.423 54.840 0.059 0.000 0.810 277 L CB 1.128 43.219 42.059 0.053 0.000 1.193 277 L HN 0.582 nan 8.230 nan 0.000 0.425 278 D N 4.612 125.033 120.400 0.036 0.000 2.378 278 D HA 0.095 4.684 4.640 -0.085 0.000 0.238 278 D C -2.207 174.106 176.300 0.022 0.000 1.180 278 D CA -0.719 53.297 54.000 0.027 0.000 0.895 278 D CB 0.899 41.715 40.800 0.026 0.000 1.192 278 D HN 0.222 nan 8.370 nan 0.000 0.438 279 P HA 0.048 nan 4.420 nan 0.000 0.267 279 P C -0.487 176.821 177.300 0.013 0.000 1.205 279 P CA -0.011 63.098 63.100 0.015 0.000 0.765 279 P CB 0.488 32.196 31.700 0.013 0.000 0.828 280 A N 0.000 122.827 122.820 0.012 0.000 2.254 280 A HA 0.000 4.269 4.320 -0.085 0.000 0.244 280 A CA 0.000 52.043 52.037 0.010 0.000 0.836 280 A CB 0.000 19.005 19.000 0.008 0.000 0.831 280 A HN 0.000 nan 8.150 nan 0.000 0.486