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 3hhx_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 0.000 177.578 177.584 -0.011 0.000 1.274 25 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 25 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 26 T N -0.558 113.992 114.554 -0.008 0.000 2.900 26 T HA 0.982 5.296 4.350 -0.061 0.000 0.295 26 T C -0.336 174.360 174.700 -0.007 0.000 1.044 26 T CA -0.093 62.002 62.100 -0.009 0.000 0.995 26 T CB 1.815 70.679 68.868 -0.007 0.000 1.072 26 T HN 2.343 nan 8.240 nan 0.000 0.473 27 A N 1.606 124.421 122.820 -0.008 0.000 2.475 27 A HA 0.690 4.974 4.320 -0.061 0.000 0.301 27 A C -1.214 176.367 177.584 -0.005 0.000 1.059 27 A CA -0.920 51.114 52.037 -0.006 0.000 0.710 27 A CB 1.306 20.302 19.000 -0.007 0.000 1.288 27 A HN 0.805 nan 8.150 nan 0.000 0.408 28 D N 2.311 122.709 120.400 -0.003 0.000 2.374 28 D HA 0.441 5.045 4.640 -0.061 0.000 0.240 28 D C -0.571 175.727 176.300 -0.003 0.000 1.229 28 D CA 0.864 54.862 54.000 -0.003 0.000 0.895 28 D CB 0.728 41.527 40.800 -0.001 0.000 1.046 28 D HN 0.343 nan 8.370 nan 0.000 0.498 29 T N 0.455 115.006 114.554 -0.004 0.000 2.971 29 T HA 0.307 4.621 4.350 -0.061 0.000 0.304 29 T C 0.134 174.832 174.700 -0.004 0.000 1.038 29 T CA -0.880 61.218 62.100 -0.004 0.000 1.007 29 T CB 1.472 70.337 68.868 -0.006 0.000 1.055 29 T HN 0.247 nan 8.240 nan 0.000 0.451 30 S N 3.023 118.721 115.700 -0.003 0.000 2.592 30 S HA 0.329 4.762 4.470 -0.061 0.000 0.271 30 S C -1.776 172.822 174.600 -0.003 0.000 1.326 30 S CA -1.033 57.166 58.200 -0.002 0.000 1.024 30 S CB 0.791 63.991 63.200 -0.001 0.000 0.921 30 S HN 0.309 nan 8.310 nan 0.000 0.527 31 P HA -0.146 nan 4.420 nan 0.000 0.216 31 P C 1.460 178.759 177.300 -0.002 0.000 1.153 31 P CA 1.351 64.449 63.100 -0.003 0.000 0.858 31 P CB 0.054 31.753 31.700 -0.003 0.000 0.789 32 E N -0.572 119.628 120.200 -0.001 0.000 2.033 32 E HA -0.269 4.044 4.350 -0.061 0.000 0.199 32 E C 2.305 178.906 176.600 0.000 0.000 1.011 32 E CA 1.169 57.569 56.400 0.000 0.000 0.815 32 E CB -0.215 29.485 29.700 0.001 0.000 0.755 32 E HN 0.001 nan 8.360 nan 0.000 0.451 33 R N 0.258 120.758 120.500 0.000 0.000 2.073 33 R HA -0.178 4.125 4.340 -0.061 0.000 0.234 33 R C 2.571 178.870 176.300 -0.001 0.000 1.134 33 R CA 1.350 57.450 56.100 0.000 0.000 0.952 33 R CB -0.368 29.932 30.300 0.000 0.000 0.850 33 R HN 0.218 nan 8.270 nan 0.000 0.433 34 L N 0.894 122.116 121.223 -0.002 0.000 2.042 34 L HA -0.098 4.205 4.340 -0.061 0.000 0.210 34 L C 2.275 179.144 176.870 -0.002 0.000 1.076 34 L CA 2.191 57.029 54.840 -0.004 0.000 0.749 34 L CB -0.746 41.309 42.059 -0.007 0.000 0.893 34 L HN 0.278 nan 8.230 nan 0.000 0.432 35 A N -0.460 122.359 122.820 -0.001 0.000 1.877 35 A HA -0.128 4.155 4.320 -0.061 0.000 0.216 35 A C 2.457 180.043 177.584 0.002 0.000 1.186 35 A CA 2.019 54.056 52.037 0.001 0.000 0.620 35 A CB -1.253 17.747 19.000 0.001 0.000 0.822 35 A HN 0.587 nan 8.150 nan 0.000 0.443 36 A N -0.379 122.442 122.820 0.003 0.000 1.930 36 A HA -0.034 4.249 4.320 -0.061 0.000 0.217 36 A C 2.137 179.724 177.584 0.005 0.000 1.175 36 A CA 1.452 53.491 52.037 0.004 0.000 0.627 36 A CB -0.546 18.456 19.000 0.004 0.000 0.815 36 A HN 0.503 nan 8.150 nan 0.000 0.443 37 I N -0.419 120.153 120.570 0.004 0.000 2.202 37 I HA -0.256 3.877 4.170 -0.061 0.000 0.242 37 I C 3.014 179.135 176.117 0.007 0.000 1.091 37 I CA 1.013 62.316 61.300 0.005 0.000 1.368 37 I CB -0.363 37.638 38.000 0.002 0.000 1.058 37 I HN 0.360 nan 8.210 nan 0.000 0.410 38 A N 0.768 123.591 122.820 0.005 0.000 1.883 38 A HA -0.297 3.987 4.320 -0.061 0.000 0.217 38 A C 2.362 179.952 177.584 0.011 0.000 1.186 38 A CA 2.143 54.185 52.037 0.007 0.000 0.624 38 A CB -0.638 18.364 19.000 0.003 0.000 0.822 38 A HN 0.361 nan 8.150 nan 0.000 0.444 39 K N -0.009 120.397 120.400 0.009 0.000 2.020 39 K HA -0.266 4.018 4.320 -0.061 0.000 0.212 39 K C 1.419 178.026 176.600 0.012 0.000 1.050 39 K CA 2.177 58.471 56.287 0.010 0.000 0.929 39 K CB -0.313 32.192 32.500 0.008 0.000 0.714 39 K HN 0.613 nan 8.250 nan 0.000 0.443 40 D N -0.055 120.353 120.400 0.012 0.000 2.277 40 D HA -0.046 4.557 4.640 -0.061 0.000 0.208 40 D C 1.658 177.969 176.300 0.019 0.000 0.962 40 D CA 0.931 54.940 54.000 0.015 0.000 0.865 40 D CB -0.268 40.540 40.800 0.013 0.000 0.939 40 D HN 0.317 nan 8.370 nan 0.000 0.510 41 A N 1.274 124.107 122.820 0.021 0.000 1.845 41 A HA -0.071 4.212 4.320 -0.061 0.000 0.215 41 A C 2.321 179.926 177.584 0.035 0.000 1.195 41 A CA 1.067 53.122 52.037 0.029 0.000 0.616 41 A CB -0.981 18.036 19.000 0.028 0.000 0.832 41 A HN 0.229 nan 8.150 nan 0.000 0.443 42 L N -0.563 120.679 121.223 0.032 0.000 2.012 42 L HA -0.161 4.143 4.340 -0.061 0.000 0.210 42 L C 2.867 179.754 176.870 0.028 0.000 1.073 42 L CA 1.192 56.054 54.840 0.036 0.000 0.748 42 L CB -1.030 41.047 42.059 0.031 0.000 0.891 42 L HN 0.517 nan 8.230 nan 0.000 0.431 43 G N -0.335 108.477 108.800 0.020 0.000 2.469 43 G HA2 -0.292 3.632 3.960 -0.061 0.000 0.220 43 G HA3 -0.292 3.632 3.960 -0.061 0.000 0.220 43 G C 1.736 176.646 174.900 0.016 0.000 1.136 43 G CA 0.984 46.093 45.100 0.015 0.000 0.759 43 G HN 0.499 nan 8.290 nan 0.000 0.562 44 A N 0.290 123.123 122.820 0.021 0.000 1.897 44 A HA 0.215 4.498 4.320 -0.061 0.000 0.215 44 A C 2.451 180.048 177.584 0.023 0.000 1.181 44 A CA 1.127 53.178 52.037 0.023 0.000 0.620 44 A CB -0.331 18.686 19.000 0.028 0.000 0.821 44 A HN 0.342 nan 8.150 nan 0.000 0.443 45 L N -0.531 120.708 121.223 0.026 0.000 2.027 45 L HA -0.199 4.105 4.340 -0.061 0.000 0.206 45 L C 2.354 179.227 176.870 0.006 0.000 1.074 45 L CA 1.684 56.535 54.840 0.018 0.000 0.745 45 L CB -0.782 41.306 42.059 0.048 0.000 0.898 45 L HN 0.468 nan 8.230 nan 0.000 0.433 46 N N -0.057 118.650 118.700 0.012 0.000 2.061 46 N HA -0.224 4.479 4.740 -0.061 0.000 0.193 46 N C 1.351 176.858 175.510 -0.005 0.000 1.030 46 N CA 1.601 54.650 53.050 -0.001 0.000 0.856 46 N CB -0.096 38.392 38.487 0.000 0.000 1.023 46 N HN 0.308 nan 8.380 nan 0.000 0.424 47 D N 0.174 120.576 120.400 0.004 0.000 2.178 47 D HA -0.086 4.517 4.640 -0.061 0.000 0.201 47 D C 2.001 178.313 176.300 0.020 0.000 0.980 47 D CA 0.615 54.619 54.000 0.006 0.000 0.842 47 D CB -0.311 40.495 40.800 0.009 0.000 0.948 47 D HN 0.103 nan 8.370 nan 0.000 0.472 48 V N 1.230 121.164 119.914 0.033 0.000 2.358 48 V HA -0.201 3.883 4.120 -0.061 0.000 0.246 48 V C 2.552 178.700 176.094 0.090 0.000 1.047 48 V CA 0.985 63.336 62.300 0.084 0.000 1.035 48 V CB -0.321 31.525 31.823 0.037 0.000 0.658 48 V HN 0.179 nan 8.190 nan 0.000 0.452 49 I N -0.343 120.231 120.570 0.007 0.000 2.163 49 I HA -0.279 3.854 4.170 -0.061 0.000 0.243 49 I C 2.333 178.447 176.117 -0.006 0.000 1.085 49 I CA 1.712 63.000 61.300 -0.020 0.000 1.347 49 I CB -0.275 37.689 38.000 -0.059 0.000 1.044 49 I HN 0.271 nan 8.210 nan 0.000 0.408 50 L N 0.330 121.547 121.223 -0.011 0.000 2.056 50 L HA -0.218 4.085 4.340 -0.061 0.000 0.207 50 L C 2.634 179.489 176.870 -0.025 0.000 1.078 50 L CA 1.279 56.107 54.840 -0.020 0.000 0.749 50 L CB -0.641 41.405 42.059 -0.022 0.000 0.901 50 L HN 0.239 nan 8.230 nan 0.000 0.433 51 K N -0.307 120.078 120.400 -0.025 0.000 2.009 51 K HA -0.189 4.094 4.320 -0.061 0.000 0.210 51 K C 1.907 178.392 176.600 -0.192 0.000 1.049 51 K CA 1.446 57.662 56.287 -0.118 0.000 0.929 51 K CB -0.056 32.356 32.500 -0.148 0.000 0.714 51 K HN 0.452 nan 8.250 nan 0.000 0.440 52 H N -1.234 117.812 119.070 -0.041 0.000 2.539 52 H HA 0.099 4.618 4.556 -0.061 0.000 0.269 52 H C 0.558 175.862 175.328 -0.040 0.000 0.980 52 H CA 0.609 56.632 56.048 -0.041 0.000 1.152 52 H CB 0.605 30.336 29.762 -0.051 0.000 1.407 52 H HN 0.545 nan 8.280 nan 0.000 0.564 53 G N 2.026 110.851 108.800 0.042 0.000 2.333 53 G HA2 -0.277 3.646 3.960 -0.061 0.000 0.296 53 G HA3 -0.277 3.646 3.960 -0.061 0.000 0.296 53 G C 0.251 175.157 174.900 0.010 0.000 1.059 53 G CA 0.288 45.394 45.100 0.010 0.000 1.050 53 G HN 0.197 nan 8.290 nan 0.000 0.508 54 V N 0.980 120.892 119.914 -0.003 0.000 2.788 54 V HA 0.436 4.519 4.120 -0.061 0.000 0.307 54 V C 1.442 177.505 176.094 -0.051 0.000 1.069 54 V CA 0.892 63.174 62.300 -0.030 0.000 1.173 54 V CB 0.905 32.691 31.823 -0.062 0.000 0.925 54 V HN 0.973 nan 8.190 nan 0.000 0.492 55 T N 1.433 115.977 114.554 -0.018 0.000 2.937 55 T HA 0.415 4.728 4.350 -0.061 0.000 0.283 55 T C 0.715 175.423 174.700 0.013 0.000 1.012 55 T CA -0.398 61.707 62.100 0.009 0.000 0.997 55 T CB 0.818 69.724 68.868 0.064 0.000 1.136 55 T HN 0.380 nan 8.240 nan 0.000 0.551 56 Y N 0.923 121.272 120.300 0.082 0.000 2.224 56 Y HA 0.075 4.588 4.550 -0.061 0.000 0.289 56 Y C -0.660 175.331 175.900 0.152 0.000 1.146 56 Y CA 1.366 59.545 58.100 0.131 0.000 1.182 56 Y CB -1.326 37.189 38.460 0.092 0.000 0.983 56 Y HN 0.540 nan 8.280 nan 0.000 0.524 57 P HA -0.145 nan 4.420 nan 0.000 0.217 57 P C 0.903 178.290 177.300 0.146 0.000 1.150 57 P CA 1.812 65.015 63.100 0.172 0.000 0.832 57 P CB 0.038 31.807 31.700 0.116 0.000 0.787 58 E N -1.661 118.614 120.200 0.126 0.000 2.077 58 E HA -0.229 4.085 4.350 -0.061 0.000 0.193 58 E C 1.978 178.681 176.600 0.172 0.000 0.989 58 E CA 0.949 57.409 56.400 0.100 0.000 0.800 58 E CB -0.727 28.998 29.700 0.042 0.000 0.746 58 E HN 0.269 nan 8.360 nan 0.000 0.452 59 Y N 1.920 122.255 120.300 0.058 0.000 2.165 59 Y HA -0.237 4.277 4.550 -0.061 0.000 0.286 59 Y C 2.189 178.194 175.900 0.174 0.000 1.155 59 Y CA 1.657 59.825 58.100 0.113 0.000 1.164 59 Y CB -0.109 38.333 38.460 -0.030 0.000 0.978 59 Y HN -0.170 nan 8.280 nan 0.000 0.513 60 R N -0.633 119.945 120.500 0.130 0.000 2.080 60 R HA -0.174 4.130 4.340 -0.061 0.000 0.236 60 R C 2.257 178.566 176.300 0.015 0.000 1.137 60 R CA 2.132 58.248 56.100 0.026 0.000 0.943 60 R CB -0.801 29.568 30.300 0.114 0.000 0.846 60 R HN 0.275 nan 8.270 nan 0.000 0.431 61 V N 0.543 120.506 119.914 0.082 0.000 2.332 61 V HA -0.277 3.807 4.120 -0.061 0.000 0.248 61 V C 1.923 178.113 176.094 0.160 0.000 1.055 61 V CA 2.007 64.367 62.300 0.100 0.000 1.038 61 V CB -0.568 31.307 31.823 0.086 0.000 0.651 61 V HN 0.319 nan 8.190 nan 0.000 0.450 62 F N 0.920 120.860 119.950 -0.017 0.000 2.134 62 F HA -0.211 4.279 4.527 -0.062 0.000 0.299 62 F C 2.558 178.385 175.800 0.045 0.000 1.097 62 F CA 2.183 60.191 58.000 0.013 0.000 1.264 62 F CB -0.060 38.932 39.000 -0.014 0.000 1.001 62 F HN 0.006 nan 8.300 nan 0.000 0.479 63 K N 0.082 120.343 120.400 -0.232 0.000 2.025 63 K HA -0.269 4.015 4.320 -0.061 0.000 0.207 63 K C 2.200 178.688 176.600 -0.187 0.000 1.049 63 K CA 1.641 57.711 56.287 -0.361 0.000 0.933 63 K CB -0.295 31.938 32.500 -0.444 0.000 0.714 63 K HN 0.231 nan 8.250 nan 0.000 0.438 64 Q N 0.139 119.892 119.800 -0.078 0.000 2.096 64 Q HA -0.193 4.111 4.340 -0.061 0.000 0.204 64 Q C 1.611 177.597 176.000 -0.024 0.000 0.982 64 Q CA 2.032 57.812 55.803 -0.037 0.000 0.850 64 Q CB -0.552 28.191 28.738 0.009 0.000 0.901 64 Q HN 0.525 nan 8.270 nan 0.000 0.422 65 W N 0.012 121.222 121.300 -0.149 0.000 2.355 65 W HA -0.134 4.488 4.660 -0.063 0.000 0.309 65 W C 1.520 177.886 176.519 -0.255 0.000 1.206 65 W CA 1.552 58.802 57.345 -0.159 0.000 1.284 65 W CB -0.382 29.028 29.460 -0.084 0.000 1.145 65 W HN 0.202 nan 8.180 nan 0.000 0.502 66 L N 0.343 121.428 121.223 -0.231 0.000 2.043 66 L HA -0.283 4.021 4.340 -0.061 0.000 0.212 66 L C 2.462 179.136 176.870 -0.327 0.000 1.075 66 L CA 1.777 56.386 54.840 -0.384 0.000 0.752 66 L CB -0.911 40.987 42.059 -0.268 0.000 0.891 66 L HN 0.034 nan 8.230 nan 0.000 0.432 67 I N -0.341 120.090 120.570 -0.232 0.000 2.226 67 I HA -0.311 3.822 4.170 -0.061 0.000 0.245 67 I C 2.078 178.056 176.117 -0.231 0.000 1.100 67 I CA 1.296 62.494 61.300 -0.169 0.000 1.374 67 I CB -0.402 37.526 38.000 -0.119 0.000 1.057 67 I HN 0.269 nan 8.210 nan 0.000 0.413 68 D N 0.265 120.483 120.400 -0.304 0.000 2.144 68 D HA -0.122 4.482 4.640 -0.061 0.000 0.199 68 D C 2.392 178.410 176.300 -0.469 0.000 0.984 68 D CA 1.017 54.827 54.000 -0.317 0.000 0.834 68 D CB -0.278 40.354 40.800 -0.280 0.000 0.955 68 D HN 0.143 nan 8.370 nan 0.000 0.465 69 V N 0.985 120.426 119.914 -0.788 0.000 2.295 69 V HA -0.179 3.905 4.120 -0.061 0.000 0.246 69 V C 2.532 178.123 176.094 -0.839 0.000 1.049 69 V CA 2.160 63.819 62.300 -1.068 0.000 1.024 69 V CB -0.946 29.756 31.823 -1.869 0.000 0.648 69 V HN 0.255 nan 8.190 nan 0.000 0.447 70 G N -1.060 107.407 108.800 -0.556 0.000 2.404 70 G HA2 -0.224 3.699 3.960 -0.061 0.000 0.215 70 G HA3 -0.224 3.699 3.960 -0.061 0.000 0.215 70 G C 1.447 176.273 174.900 -0.123 0.000 1.174 70 G CA 0.686 45.701 45.100 -0.142 0.000 0.780 70 G HN 0.547 nan 8.290 nan 0.000 0.537 71 E N 0.030 120.141 120.200 -0.148 0.000 2.333 71 E HA -0.030 4.283 4.350 -0.061 0.000 0.198 71 E C 2.320 178.851 176.600 -0.115 0.000 1.007 71 E CA 0.478 56.813 56.400 -0.107 0.000 0.845 71 E CB -0.061 29.577 29.700 -0.103 0.000 0.766 71 E HN 0.413 nan 8.360 nan 0.000 0.507 72 G N -0.516 108.180 108.800 -0.174 0.000 3.233 72 G HA2 0.185 4.108 3.960 -0.061 0.000 0.234 72 G HA3 0.185 4.108 3.960 -0.061 0.000 0.234 72 G C 0.938 175.770 174.900 -0.114 0.000 1.137 72 G CA 0.056 45.069 45.100 -0.144 0.000 0.763 72 G HN 0.306 nan 8.290 nan 0.000 0.549 73 G N 0.536 109.274 108.800 -0.104 0.000 2.321 73 G HA2 -0.286 3.638 3.960 -0.061 0.000 0.287 73 G HA3 -0.286 3.638 3.960 -0.061 0.000 0.287 73 G C 0.553 175.405 174.900 -0.081 0.000 1.018 73 G CA 0.652 45.719 45.100 -0.055 0.000 0.855 73 G HN 0.546 nan 8.290 nan 0.000 0.507 74 E N -1.616 118.451 120.200 -0.222 0.000 2.419 74 E HA 0.185 4.498 4.350 -0.061 0.000 0.190 74 E C 1.609 178.084 176.600 -0.208 0.000 1.040 74 E CA -0.565 55.708 56.400 -0.211 0.000 0.900 74 E CB 0.052 29.604 29.700 -0.247 0.000 1.054 74 E HN 0.804 nan 8.360 nan 0.000 0.462 75 W N 0.956 122.240 121.300 -0.027 0.000 2.379 75 W HA -0.080 4.544 4.660 -0.061 0.000 0.307 75 W C -0.800 175.750 176.519 0.053 0.000 1.200 75 W CA 0.641 57.992 57.345 0.011 0.000 1.297 75 W CB -1.055 28.389 29.460 -0.028 0.000 1.140 75 W HN 0.201 nan 8.180 nan 0.000 0.507 76 P HA -0.227 nan 4.420 nan 0.000 0.215 76 P C 1.692 179.017 177.300 0.043 0.000 1.157 76 P CA 1.359 64.515 63.100 0.093 0.000 0.868 76 P CB -0.284 31.420 31.700 0.007 0.000 0.788 77 L N -1.262 119.971 121.223 0.018 0.000 1.970 77 L HA -0.150 4.154 4.340 -0.061 0.000 0.212 77 L C 2.312 179.247 176.870 0.108 0.000 1.071 77 L CA 1.866 56.717 54.840 0.018 0.000 0.751 77 L CB -1.593 40.484 42.059 0.031 0.000 0.889 77 L HN -0.124 nan 8.230 nan 0.000 0.432 78 F N -0.790 119.203 119.950 0.072 0.000 2.134 78 F HA -0.204 4.287 4.527 -0.060 0.000 0.299 78 F C 2.056 178.037 175.800 0.301 0.000 1.097 78 F CA 1.711 59.840 58.000 0.215 0.000 1.264 78 F CB -0.174 38.875 39.000 0.081 0.000 1.001 78 F HN 0.073 nan 8.300 nan 0.000 0.479 79 L N -0.147 121.276 121.223 0.333 0.000 2.044 79 L HA -0.183 4.120 4.340 -0.061 0.000 0.205 79 L C 2.163 179.073 176.870 0.067 0.000 1.075 79 L CA 1.318 56.301 54.840 0.239 0.000 0.747 79 L CB -0.818 41.427 42.059 0.310 0.000 0.903 79 L HN 0.022 nan 8.230 nan 0.000 0.435 80 D N -0.283 120.142 120.400 0.042 0.000 2.123 80 D HA -0.159 4.444 4.640 -0.061 0.000 0.196 80 D C 2.323 178.587 176.300 -0.061 0.000 0.992 80 D CA 1.138 55.138 54.000 0.000 0.000 0.833 80 D CB -0.284 40.508 40.800 -0.013 0.000 0.954 80 D HN 0.077 nan 8.370 nan 0.000 0.455 81 V N 0.053 119.863 119.914 -0.173 0.000 2.307 81 V HA -0.204 3.879 4.120 -0.061 0.000 0.245 81 V C 1.889 177.682 176.094 -0.500 0.000 1.045 81 V CA 1.423 63.472 62.300 -0.419 0.000 1.024 81 V CB -0.417 30.990 31.823 -0.693 0.000 0.651 81 V HN 0.088 nan 8.190 nan 0.000 0.449 82 F N -1.765 118.049 119.950 -0.227 0.000 2.746 82 F HA 0.294 4.785 4.527 -0.059 0.000 0.297 82 F C 1.778 177.558 175.800 -0.032 0.000 1.113 82 F CA 0.414 58.295 58.000 -0.198 0.000 1.367 82 F CB 0.235 38.875 39.000 -0.600 0.000 1.111 82 F HN 0.033 nan 8.300 nan 0.000 0.590 83 I N -1.416 119.210 120.570 0.093 0.000 4.033 83 I HA -0.004 4.130 4.170 -0.061 0.000 0.296 83 I C 2.091 178.149 176.117 -0.098 0.000 1.210 83 I CA 0.456 61.756 61.300 0.000 0.000 1.341 83 I CB -0.725 37.312 38.000 0.062 0.000 1.369 83 I HN 0.024 nan 8.210 nan 0.000 0.453 84 E N 1.728 121.924 120.200 -0.005 0.000 2.147 84 E HA -0.315 3.998 4.350 -0.061 0.000 0.199 84 E C 2.113 178.709 176.600 -0.006 0.000 1.005 84 E CA 2.303 58.703 56.400 0.001 0.000 0.810 84 E CB -0.192 29.531 29.700 0.038 0.000 0.736 84 E HN 0.717 nan 8.360 nan 0.000 0.460 85 H N -1.070 118.008 119.070 0.013 0.000 2.390 85 H HA -0.052 4.468 4.556 -0.060 0.000 0.298 85 H C 2.083 177.426 175.328 0.026 0.000 1.106 85 H CA 1.780 57.838 56.048 0.016 0.000 1.297 85 H CB -0.503 29.263 29.762 0.006 0.000 1.375 85 H HN -0.047 nan 8.280 nan 0.000 0.509 86 S N 0.187 115.613 115.700 -0.456 0.000 2.368 86 S HA -0.127 4.306 4.470 -0.061 0.000 0.225 86 S C 2.336 176.881 174.600 -0.092 0.000 1.030 86 S CA 1.151 59.194 58.200 -0.261 0.000 0.999 86 S CB -0.338 62.681 63.200 -0.303 0.000 0.844 86 S HN 0.318 nan 8.310 nan 0.000 0.459 87 V N 2.000 121.868 119.914 -0.076 0.000 2.343 87 V HA -0.131 3.953 4.120 -0.061 0.000 0.247 87 V C 2.651 178.746 176.094 0.001 0.000 1.051 87 V CA 1.655 63.940 62.300 -0.026 0.000 1.036 87 V CB -0.532 31.282 31.823 -0.016 0.000 0.654 87 V HN 0.445 nan 8.190 nan 0.000 0.451 88 E N 0.376 120.586 120.200 0.017 0.000 2.072 88 E HA -0.244 4.070 4.350 -0.061 0.000 0.191 88 E C 2.246 178.870 176.600 0.039 0.000 0.985 88 E CA 1.445 57.867 56.400 0.036 0.000 0.801 88 E CB -0.040 29.694 29.700 0.056 0.000 0.750 88 E HN 0.721 nan 8.360 nan 0.000 0.452 89 E N 0.022 120.248 120.200 0.043 0.000 2.097 89 E HA -0.167 4.146 4.350 -0.061 0.000 0.196 89 E C 2.189 178.808 176.600 0.032 0.000 1.000 89 E CA 1.452 57.880 56.400 0.048 0.000 0.804 89 E CB 0.134 29.870 29.700 0.060 0.000 0.740 89 E HN 0.084 nan 8.360 nan 0.000 0.454 90 V N 1.261 121.186 119.914 0.019 0.000 2.219 90 V HA -0.310 3.773 4.120 -0.061 0.000 0.248 90 V C 2.484 178.590 176.094 0.020 0.000 1.053 90 V CA 1.945 64.255 62.300 0.016 0.000 1.009 90 V CB -0.690 31.138 31.823 0.008 0.000 0.636 90 V HN 0.366 nan 8.190 nan 0.000 0.445 91 L N 0.888 122.123 121.223 0.021 0.000 2.043 91 L HA -0.180 4.124 4.340 -0.061 0.000 0.212 91 L C 2.477 179.365 176.870 0.030 0.000 1.075 91 L CA 2.443 57.297 54.840 0.024 0.000 0.752 91 L CB -1.118 40.955 42.059 0.024 0.000 0.891 91 L HN 0.272 nan 8.230 nan 0.000 0.432 92 A N -0.313 122.528 122.820 0.036 0.000 1.958 92 A HA -0.314 3.970 4.320 -0.061 0.000 0.221 92 A C 2.348 179.954 177.584 0.036 0.000 1.178 92 A CA 2.257 54.318 52.037 0.041 0.000 0.642 92 A CB -0.660 18.368 19.000 0.048 0.000 0.816 92 A HN 0.601 nan 8.150 nan 0.000 0.453 93 R N 0.150 120.668 120.500 0.031 0.000 2.120 93 R HA -0.077 4.227 4.340 -0.061 0.000 0.234 93 R C 2.125 178.440 176.300 0.026 0.000 1.123 93 R CA 1.485 57.602 56.100 0.027 0.000 0.975 93 R CB -0.360 29.954 30.300 0.024 0.000 0.866 93 R HN 0.684 nan 8.270 nan 0.000 0.446 94 S N -0.036 115.679 115.700 0.025 0.000 2.575 94 S HA 0.150 4.584 4.470 -0.061 0.000 0.215 94 S C 0.499 175.115 174.600 0.027 0.000 0.966 94 S CA -0.401 57.813 58.200 0.023 0.000 0.911 94 S CB 0.233 63.446 63.200 0.020 0.000 0.780 94 S HN 0.086 nan 8.310 nan 0.000 0.514 95 R N 0.527 121.045 120.500 0.032 0.000 2.599 95 R HA 0.464 4.768 4.340 -0.061 0.000 0.295 95 R C -0.020 176.303 176.300 0.039 0.000 0.963 95 R CA -0.531 55.591 56.100 0.037 0.000 0.883 95 R CB 1.475 31.801 30.300 0.043 0.000 1.171 95 R HN 0.153 nan 8.270 nan 0.000 0.450 96 K N 0.668 121.091 120.400 0.039 0.000 2.354 96 K HA 0.117 4.400 4.320 -0.061 0.000 0.194 96 K C 1.237 177.863 176.600 0.045 0.000 1.045 96 K CA 0.156 56.465 56.287 0.037 0.000 1.026 96 K CB 0.699 33.216 32.500 0.029 0.000 0.866 96 K HN 0.681 nan 8.250 nan 0.000 0.530 97 G N 1.122 109.955 108.800 0.057 0.000 2.468 97 G HA2 -0.007 3.917 3.960 -0.061 0.000 0.264 97 G HA3 -0.007 3.917 3.960 -0.061 0.000 0.264 97 G C -0.209 174.750 174.900 0.097 0.000 1.460 97 G CA -0.475 44.671 45.100 0.076 0.000 1.060 97 G HN 0.011 nan 8.290 nan 0.000 0.543 98 T N 1.919 116.561 114.554 0.147 0.000 2.946 98 T HA 0.181 4.494 4.350 -0.061 0.000 0.311 98 T C 0.783 175.588 174.700 0.174 0.000 1.063 98 T CA -0.221 61.996 62.100 0.195 0.000 1.139 98 T CB 0.369 69.457 68.868 0.366 0.000 0.994 98 T HN 0.155 nan 8.240 nan 0.000 0.547 99 M N 2.980 122.675 119.600 0.158 0.000 2.248 99 M HA 0.176 4.619 4.480 -0.061 0.000 0.343 99 M C 1.142 177.519 176.300 0.129 0.000 1.243 99 M CA -0.223 55.152 55.300 0.126 0.000 1.025 99 M CB -0.858 31.810 32.600 0.113 0.000 1.759 99 M HN 0.792 nan 8.290 nan 0.000 0.452 100 G N 1.181 110.039 108.800 0.096 0.000 2.543 100 G HA2 0.591 4.515 3.960 -0.061 0.000 0.290 100 G HA3 0.591 4.515 3.960 -0.061 0.000 0.290 100 G C -0.562 174.380 174.900 0.071 0.000 1.310 100 G CA -0.328 44.819 45.100 0.077 0.000 1.025 100 G HN 0.719 nan 8.290 nan 0.000 0.502 101 S N -2.085 113.649 115.700 0.055 0.000 2.727 101 S HA 0.477 4.911 4.470 -0.061 0.000 0.278 101 S C -0.380 174.256 174.600 0.060 0.000 1.186 101 S CA -0.596 57.641 58.200 0.062 0.000 0.836 101 S CB 0.678 63.906 63.200 0.047 0.000 1.186 101 S HN 1.033 nan 8.310 nan 0.000 0.499 102 I N 0.726 121.340 120.570 0.072 0.000 2.754 102 I HA 0.370 4.503 4.170 -0.061 0.000 0.285 102 I C 1.293 177.486 176.117 0.126 0.000 1.166 102 I CA 0.006 61.358 61.300 0.086 0.000 1.417 102 I CB 0.567 38.618 38.000 0.086 0.000 1.382 102 I HN 0.972 nan 8.210 nan 0.000 0.588 103 E N 4.126 124.408 120.200 0.136 0.000 2.072 103 E HA 0.094 4.407 4.350 -0.061 0.000 0.191 103 E C 1.049 177.823 176.600 0.290 0.000 0.985 103 E CA 0.999 57.532 56.400 0.222 0.000 0.801 103 E CB -0.148 29.628 29.700 0.127 0.000 0.750 103 E HN 1.108 nan 8.360 nan 0.000 0.452 104 G N 0.117 109.018 108.800 0.169 0.000 2.829 104 G HA2 -0.186 3.738 3.960 -0.061 0.000 0.628 104 G HA3 -0.186 3.738 3.960 -0.061 0.000 0.628 104 G C -2.099 172.768 174.900 -0.055 0.000 1.412 104 G CA -0.241 44.919 45.100 0.100 0.000 0.864 104 G HN 0.196 nan 8.290 nan 0.000 0.544 105 P HA 0.130 nan 4.420 nan 0.000 0.241 105 P C 0.551 177.387 177.300 -0.774 0.000 1.191 105 P CA 1.117 63.869 63.100 -0.581 0.000 0.771 105 P CB 0.003 31.177 31.700 -0.877 0.000 0.929 106 Y N -2.383 117.644 120.300 -0.455 0.000 2.658 106 Y HA 0.237 4.753 4.550 -0.057 0.000 0.276 106 Y C 0.610 176.261 175.900 -0.415 0.000 1.167 106 Y CA -1.101 56.558 58.100 -0.735 0.000 1.230 106 Y CB -0.458 37.281 38.460 -1.203 0.000 1.144 106 Y HN -0.115 nan 8.280 nan 0.000 0.529 107 Y N 1.617 121.646 120.300 -0.453 0.000 2.304 107 Y HA 0.564 5.076 4.550 -0.063 0.000 0.328 107 Y C -0.785 174.815 175.900 -0.500 0.000 1.123 107 Y CA -1.600 55.875 58.100 -1.041 0.000 1.218 107 Y CB 0.445 38.358 38.460 -0.912 0.000 1.207 107 Y HN 0.043 nan 8.280 nan 0.000 0.495 108 I N 6.143 126.013 120.570 -1.166 0.000 2.447 108 I HA 0.217 4.350 4.170 -0.061 0.000 0.287 108 I C -0.320 175.230 176.117 -0.945 0.000 1.023 108 I CA -0.666 60.190 61.300 -0.739 0.000 1.083 108 I CB 1.570 39.438 38.000 -0.220 0.000 1.245 108 I HN 0.635 nan 8.210 nan 0.000 0.434 109 E N 4.231 123.949 120.200 -0.803 0.000 2.425 109 E HA 0.068 4.381 4.350 -0.061 0.000 0.258 109 E C 0.002 176.491 176.600 -0.184 0.000 1.151 109 E CA 0.079 56.204 56.400 -0.457 0.000 0.958 109 E CB 0.154 29.740 29.700 -0.189 0.000 0.968 109 E HN 0.558 nan 8.360 nan 0.000 0.451 110 N N 0.081 118.691 118.700 -0.149 0.000 2.721 110 N HA -0.203 4.501 4.740 -0.061 0.000 0.249 110 N C -0.769 174.451 175.510 -0.484 0.000 1.072 110 N CA 0.677 53.613 53.050 -0.191 0.000 0.710 110 N CB -1.119 37.309 38.487 -0.099 0.000 0.993 110 N HN 0.451 nan 8.380 nan 0.000 0.547 111 S N -0.975 114.356 115.700 -0.614 0.000 2.558 111 S HA 0.246 4.680 4.470 -0.061 0.000 0.291 111 S C -2.088 172.022 174.600 -0.815 0.000 1.306 111 S CA -1.082 56.432 58.200 -1.143 0.000 1.056 111 S CB 0.825 63.746 63.200 -0.464 0.000 0.836 111 S HN 0.010 nan 8.310 nan 0.000 0.504 112 P HA 0.147 nan 4.420 nan 0.000 0.269 112 P C -0.241 176.884 177.300 -0.291 0.000 1.209 112 P CA -0.227 62.556 63.100 -0.528 0.000 0.776 112 P CB 0.302 31.712 31.700 -0.484 0.000 0.876 113 E N 1.483 121.572 120.200 -0.185 0.000 2.373 113 E HA 0.264 4.577 4.350 -0.061 0.000 0.267 113 E C -0.320 176.240 176.600 -0.066 0.000 1.032 113 E CA -0.140 56.198 56.400 -0.104 0.000 0.889 113 E CB 0.273 29.929 29.700 -0.072 0.000 0.984 113 E HN 0.330 nan 8.360 nan 0.000 0.425 114 L N 3.171 124.377 121.223 -0.030 0.000 2.333 114 L HA 0.507 4.810 4.340 -0.061 0.000 0.263 114 L C -2.317 174.568 176.870 0.025 0.000 1.014 114 L CA -2.604 52.237 54.840 0.001 0.000 0.820 114 L CB 1.831 43.901 42.059 0.018 0.000 1.352 114 L HN 0.354 nan 8.230 nan 0.000 0.421 115 P HA 0.043 nan 4.420 nan 0.000 0.272 115 P C 0.503 177.852 177.300 0.082 0.000 1.230 115 P CA -0.327 62.804 63.100 0.052 0.000 0.788 115 P CB 1.053 32.781 31.700 0.046 0.000 0.949 116 S N 1.332 117.090 115.700 0.098 0.000 2.387 116 S HA -0.195 4.238 4.470 -0.061 0.000 0.230 116 S C 0.825 175.525 174.600 0.167 0.000 1.035 116 S CA 1.082 59.371 58.200 0.150 0.000 1.014 116 S CB -0.510 62.776 63.200 0.143 0.000 0.836 116 S HN 0.540 nan 8.310 nan 0.000 0.466 117 K N 0.923 121.394 120.400 0.119 0.000 2.213 117 K HA 0.533 4.816 4.320 -0.061 0.000 0.270 117 K C -0.787 175.873 176.600 0.100 0.000 1.002 117 K CA -0.399 55.958 56.287 0.116 0.000 0.868 117 K CB 1.091 33.644 32.500 0.088 0.000 1.093 117 K HN 0.628 nan 8.250 nan 0.000 0.454 118 C N -0.326 119.040 119.300 0.110 0.000 3.259 118 C HA 0.630 5.053 4.460 -0.061 0.000 0.344 118 C C -0.688 174.359 174.990 0.095 0.000 1.401 118 C CA -0.983 58.089 59.018 0.090 0.000 1.219 118 C CB 1.058 28.847 27.740 0.082 0.000 1.521 118 C HN 0.820 nan 8.230 nan 0.000 0.455 119 T N 0.736 115.336 114.554 0.077 0.000 2.863 119 T HA 0.589 4.903 4.350 -0.061 0.000 0.285 119 T C -0.492 174.250 174.700 0.070 0.000 1.009 119 T CA -0.526 61.620 62.100 0.076 0.000 0.989 119 T CB 0.735 69.641 68.868 0.062 0.000 1.004 119 T HN 0.809 nan 8.240 nan 0.000 0.455 120 L N 4.905 126.173 121.223 0.077 0.000 2.483 120 L HA 0.301 4.605 4.340 -0.061 0.000 0.276 120 L C -1.712 175.191 176.870 0.055 0.000 1.213 120 L CA -1.757 53.123 54.840 0.067 0.000 0.843 120 L CB 0.279 42.381 42.059 0.072 0.000 1.107 120 L HN 0.583 nan 8.230 nan 0.000 0.487 121 P HA 0.051 nan 4.420 nan 0.000 0.265 121 P C -0.609 176.719 177.300 0.047 0.000 1.187 121 P CA 0.278 63.415 63.100 0.061 0.000 0.766 121 P CB 0.581 32.338 31.700 0.096 0.000 0.820 122 M N 0.184 119.808 119.600 0.039 0.000 2.682 122 M HA 0.541 4.985 4.480 -0.061 0.000 0.272 122 M C -1.219 175.097 176.300 0.026 0.000 1.232 122 M CA -1.091 54.225 55.300 0.027 0.000 0.849 122 M CB 2.393 35.008 32.600 0.025 0.000 1.695 122 M HN -0.008 nan 8.290 nan 0.000 0.481 123 R N 0.553 121.067 120.500 0.023 0.000 2.546 123 R HA 0.324 4.627 4.340 -0.061 0.000 0.266 123 R C 0.585 176.902 176.300 0.028 0.000 1.086 123 R CA -0.509 55.607 56.100 0.026 0.000 1.160 123 R CB 0.670 30.988 30.300 0.030 0.000 1.138 123 R HN 0.817 nan 8.270 nan 0.000 0.567 124 E N 1.008 121.225 120.200 0.028 0.000 2.171 124 E HA -0.258 4.055 4.350 -0.061 0.000 0.197 124 E C 1.309 177.927 176.600 0.030 0.000 0.997 124 E CA 1.547 57.963 56.400 0.027 0.000 0.810 124 E CB 0.157 29.872 29.700 0.024 0.000 0.738 124 E HN 0.435 nan 8.360 nan 0.000 0.467 125 E N 0.615 120.837 120.200 0.036 0.000 2.085 125 E HA -0.187 4.126 4.350 -0.061 0.000 0.194 125 E C 1.597 178.220 176.600 0.039 0.000 0.994 125 E CA 1.339 57.764 56.400 0.042 0.000 0.801 125 E CB 0.009 29.744 29.700 0.060 0.000 0.743 125 E HN 0.276 nan 8.360 nan 0.000 0.453 126 D N 0.388 120.810 120.400 0.037 0.000 2.123 126 D HA -0.116 4.487 4.640 -0.061 0.000 0.200 126 D C 1.514 177.830 176.300 0.026 0.000 0.976 126 D CA 0.701 54.721 54.000 0.033 0.000 0.831 126 D CB -0.190 40.628 40.800 0.030 0.000 0.974 126 D HN 0.331 nan 8.370 nan 0.000 0.469 127 E N 0.965 121.180 120.200 0.025 0.000 2.284 127 E HA -0.232 4.081 4.350 -0.061 0.000 0.200 127 E C 1.800 178.411 176.600 0.018 0.000 1.008 127 E CA 0.781 57.194 56.400 0.022 0.000 0.829 127 E CB -0.117 29.597 29.700 0.023 0.000 0.744 127 E HN 0.171 nan 8.360 nan 0.000 0.491 128 K N 0.311 120.723 120.400 0.019 0.000 2.365 128 K HA -0.045 4.238 4.320 -0.061 0.000 0.199 128 K C 0.484 177.090 176.600 0.009 0.000 1.045 128 K CA 0.294 56.590 56.287 0.015 0.000 0.962 128 K CB 0.316 32.826 32.500 0.018 0.000 0.759 128 K HN -0.050 nan 8.250 nan 0.000 0.469 129 I N 1.445 122.019 120.570 0.007 0.000 2.577 129 I HA 0.036 4.169 4.170 -0.061 0.000 0.300 129 I C 0.271 176.378 176.117 -0.016 0.000 0.990 129 I CA -0.314 60.983 61.300 -0.006 0.000 1.283 129 I CB 1.224 39.221 38.000 -0.005 0.000 1.411 129 I HN -0.070 nan 8.210 nan 0.000 0.515 130 T N 7.202 121.737 114.554 -0.031 0.000 2.822 130 T HA 0.059 4.372 4.350 -0.061 0.000 0.288 130 T C -2.220 172.449 174.700 -0.052 0.000 0.991 130 T CA -0.327 61.749 62.100 -0.040 0.000 1.176 130 T CB -0.358 68.479 68.868 -0.053 0.000 0.951 130 T HN 0.343 nan 8.240 nan 0.000 0.526 131 P HA 0.260 nan 4.420 nan 0.000 0.269 131 P C -0.725 176.514 177.300 -0.100 0.000 1.215 131 P CA -0.600 62.465 63.100 -0.059 0.000 0.780 131 P CB 0.484 32.149 31.700 -0.057 0.000 0.898 132 L N 3.692 124.865 121.223 -0.082 0.000 2.356 132 L HA 0.497 4.801 4.340 -0.061 0.000 0.277 132 L C -1.320 175.525 176.870 -0.041 0.000 0.996 132 L CA -0.495 54.299 54.840 -0.077 0.000 0.822 132 L CB 1.801 43.838 42.059 -0.037 0.000 1.256 132 L HN 0.019 nan 8.230 nan 0.000 0.413 133 V N 5.933 125.770 119.914 -0.129 0.000 2.350 133 V HA 0.379 4.462 4.120 -0.061 0.000 0.285 133 V C -0.782 175.383 176.094 0.119 0.000 1.014 133 V CA -0.318 61.932 62.300 -0.083 0.000 0.831 133 V CB 0.965 32.541 31.823 -0.412 0.000 1.000 133 V HN 0.645 nan 8.190 nan 0.000 0.433 134 F N 4.378 124.376 119.950 0.081 0.000 2.375 134 F HA 0.697 5.185 4.527 -0.065 0.000 0.361 134 F C 0.301 176.235 175.800 0.223 0.000 1.117 134 F CA 0.126 58.219 58.000 0.155 0.000 1.037 134 F CB 1.355 40.456 39.000 0.168 0.000 1.192 134 F HN 0.430 nan 8.300 nan 0.000 0.452 135 S N 3.277 118.839 115.700 -0.231 0.000 2.621 135 S HA 0.993 5.426 4.470 -0.061 0.000 0.302 135 S C -0.066 174.196 174.600 -0.562 0.000 1.093 135 S CA -0.237 57.803 58.200 -0.266 0.000 1.017 135 S CB 1.708 64.819 63.200 -0.148 0.000 1.077 135 S HN 1.146 nan 8.310 nan 0.000 0.517 136 G N 0.530 108.776 108.800 -0.923 0.000 2.336 136 G HA2 0.449 4.372 3.960 -0.061 0.000 0.286 136 G HA3 0.449 4.372 3.960 -0.061 0.000 0.286 136 G C -2.245 172.069 174.900 -0.976 0.000 1.269 136 G CA -0.596 44.007 45.100 -0.827 0.000 0.873 136 G HN 0.622 nan 8.290 nan 0.000 0.494 137 Q N -0.765 118.818 119.800 -0.362 0.000 2.345 137 Q HA 0.603 4.907 4.340 -0.061 0.000 0.275 137 Q C -1.381 174.769 176.000 0.250 0.000 1.063 137 Q CA -0.728 55.041 55.803 -0.057 0.000 0.819 137 Q CB 2.831 31.520 28.738 -0.082 0.000 1.356 137 Q HN 0.515 nan 8.270 nan 0.000 0.418 138 V N 3.187 123.318 119.914 0.361 0.000 2.406 138 V HA 0.472 4.555 4.120 -0.061 0.000 0.272 138 V C 0.239 176.438 176.094 0.176 0.000 1.043 138 V CA -0.088 62.410 62.300 0.331 0.000 0.915 138 V CB 0.878 32.886 31.823 0.309 0.000 0.988 138 V HN 0.909 nan 8.190 nan 0.000 0.466 139 T N 0.571 115.209 114.554 0.140 0.000 2.887 139 T HA 0.611 4.924 4.350 -0.061 0.000 0.292 139 T C -0.514 174.231 174.700 0.075 0.000 1.087 139 T CA -0.864 61.284 62.100 0.080 0.000 1.009 139 T CB 2.096 70.988 68.868 0.041 0.000 1.203 139 T HN 0.629 nan 8.240 nan 0.000 0.518 140 D N 0.832 121.263 120.400 0.052 0.000 2.398 140 D HA 0.156 4.760 4.640 -0.061 0.000 0.264 140 D C 1.374 177.696 176.300 0.037 0.000 1.263 140 D CA -0.865 53.162 54.000 0.045 0.000 1.037 140 D CB -0.023 40.798 40.800 0.034 0.000 1.101 140 D HN 0.258 nan 8.370 nan 0.000 0.551 141 L N -0.378 120.864 121.223 0.031 0.000 2.131 141 L HA -0.060 4.243 4.340 -0.061 0.000 0.210 141 L C 1.438 178.317 176.870 0.014 0.000 1.092 141 L CA 1.592 56.446 54.840 0.024 0.000 0.759 141 L CB -1.061 41.012 42.059 0.024 0.000 0.903 141 L HN 0.421 nan 8.230 nan 0.000 0.435 142 D N -0.836 119.572 120.400 0.013 0.000 2.340 142 D HA 0.148 4.751 4.640 -0.061 0.000 0.220 142 D C 1.613 177.914 176.300 0.002 0.000 1.039 142 D CA 0.919 54.923 54.000 0.007 0.000 0.866 142 D CB 0.347 41.151 40.800 0.007 0.000 0.913 142 D HN 0.370 nan 8.370 nan 0.000 0.523 143 G N 1.096 109.898 108.800 0.004 0.000 2.157 143 G HA2 -0.275 3.649 3.960 -0.061 0.000 0.239 143 G HA3 -0.275 3.649 3.960 -0.061 0.000 0.239 143 G C 0.082 174.983 174.900 0.001 0.000 0.982 143 G CA -0.388 44.709 45.100 -0.003 0.000 0.650 143 G HN 0.319 nan 8.290 nan 0.000 0.527 144 N N 0.725 119.431 118.700 0.010 0.000 2.497 144 N HA 0.504 5.207 4.740 -0.061 0.000 0.271 144 N C 0.842 176.367 175.510 0.024 0.000 1.142 144 N CA 0.678 53.736 53.050 0.013 0.000 0.965 144 N CB 0.973 39.469 38.487 0.014 0.000 1.077 144 N HN 0.451 nan 8.380 nan 0.000 0.462 145 G N 1.398 110.212 108.800 0.023 0.000 2.467 145 G HA2 0.429 4.352 3.960 -0.061 0.000 0.257 145 G HA3 0.429 4.352 3.960 -0.061 0.000 0.257 145 G C -0.580 174.347 174.900 0.045 0.000 1.227 145 G CA -0.448 44.675 45.100 0.037 0.000 0.835 145 G HN 0.408 nan 8.290 nan 0.000 0.556 146 L N 1.283 122.544 121.223 0.064 0.000 2.356 146 L HA 0.593 4.897 4.340 -0.061 0.000 0.277 146 L C 0.573 177.481 176.870 0.064 0.000 0.996 146 L CA -0.968 53.908 54.840 0.061 0.000 0.822 146 L CB 1.878 43.978 42.059 0.067 0.000 1.256 146 L HN 0.634 nan 8.230 nan 0.000 0.413 147 A N 1.616 124.466 122.820 0.049 0.000 2.286 147 A HA 0.637 4.921 4.320 -0.061 0.000 0.286 147 A C 1.078 178.688 177.584 0.043 0.000 1.097 147 A CA 0.412 52.477 52.037 0.046 0.000 0.821 147 A CB 0.656 19.677 19.000 0.035 0.000 1.076 147 A HN 1.142 nan 8.150 nan 0.000 0.490 148 G N -0.826 107.999 108.800 0.042 0.000 2.179 148 G HA2 0.168 4.091 3.960 -0.061 0.000 0.257 148 G HA3 0.168 4.091 3.960 -0.061 0.000 0.257 148 G C 0.448 175.371 174.900 0.039 0.000 1.010 148 G CA 0.627 45.748 45.100 0.035 0.000 0.736 148 G HN 2.057 nan 8.290 nan 0.000 0.513 149 A N -0.405 122.448 122.820 0.055 0.000 2.310 149 A HA 0.775 5.058 4.320 -0.061 0.000 0.299 149 A C 0.350 177.960 177.584 0.042 0.000 1.147 149 A CA -0.096 51.974 52.037 0.056 0.000 0.818 149 A CB 0.784 19.839 19.000 0.091 0.000 1.096 149 A HN 0.417 nan 8.150 nan 0.000 0.495 150 K N 1.022 121.427 120.400 0.009 0.000 2.316 150 K HA 0.603 4.887 4.320 -0.061 0.000 0.251 150 K C -1.544 175.015 176.600 -0.069 0.000 0.934 150 K CA -0.702 55.577 56.287 -0.013 0.000 0.802 150 K CB 2.547 35.043 32.500 -0.007 0.000 1.171 150 K HN 0.336 nan 8.250 nan 0.000 0.426 151 V N 2.773 122.632 119.914 -0.092 0.000 2.326 151 V HA 0.177 4.261 4.120 -0.061 0.000 0.281 151 V C -0.595 175.472 176.094 -0.046 0.000 1.015 151 V CA -0.764 61.440 62.300 -0.161 0.000 0.823 151 V CB 1.157 32.812 31.823 -0.280 0.000 1.009 151 V HN 0.717 nan 8.190 nan 0.000 0.436 152 E N 4.220 124.432 120.200 0.020 0.000 2.130 152 E HA 0.468 4.781 4.350 -0.061 0.000 0.284 152 E C -0.931 175.836 176.600 0.278 0.000 1.018 152 E CA -0.611 55.887 56.400 0.164 0.000 0.817 152 E CB 2.023 31.875 29.700 0.254 0.000 1.078 152 E HN 0.399 nan 8.360 nan 0.000 0.396 153 L N 5.298 126.687 121.223 0.276 0.000 2.346 153 L HA 0.637 4.941 4.340 -0.061 0.000 0.276 153 L C -1.708 175.456 176.870 0.489 0.000 1.006 153 L CA -0.491 54.512 54.840 0.272 0.000 0.817 153 L CB 0.664 42.790 42.059 0.111 0.000 1.272 153 L HN 0.623 nan 8.230 nan 0.000 0.421 154 W N 5.361 126.786 121.300 0.208 0.000 3.296 154 W HA 0.762 5.389 4.660 -0.055 0.000 0.314 154 W C -1.628 175.090 176.519 0.332 0.000 1.238 154 W CA -0.558 56.915 57.345 0.213 0.000 1.193 154 W CB 0.686 30.292 29.460 0.243 0.000 1.383 154 W HN 0.918 nan 8.180 nan 0.000 0.545 155 H N 1.129 120.293 119.070 0.156 0.000 2.917 155 H HA 0.691 5.212 4.556 -0.058 0.000 0.299 155 H C -1.399 173.621 175.328 -0.513 0.000 1.418 155 H CA -0.768 55.188 56.048 -0.154 0.000 1.138 155 H CB 0.706 30.316 29.762 -0.254 0.000 1.830 155 H HN 0.960 nan 8.280 nan 0.000 0.514 156 A N 1.134 123.469 122.820 -0.808 0.000 2.351 156 A HA 0.311 4.594 4.320 -0.061 0.000 0.257 156 A C 0.011 177.442 177.584 -0.256 0.000 1.087 156 A CA 0.113 51.649 52.037 -0.835 0.000 0.798 156 A CB -0.135 18.358 19.000 -0.844 0.000 1.033 156 A HN 0.728 nan 8.150 nan 0.000 0.488 157 D N 0.484 120.791 120.400 -0.155 0.000 2.384 157 D HA -0.019 4.584 4.640 -0.061 0.000 0.244 157 D C 0.586 176.900 176.300 0.023 0.000 1.251 157 D CA -0.201 53.790 54.000 -0.016 0.000 0.961 157 D CB 0.222 41.049 40.800 0.045 0.000 1.116 157 D HN 0.454 nan 8.370 nan 0.000 0.484 158 N N -0.835 117.891 118.700 0.044 0.000 2.519 158 N HA -0.118 4.585 4.740 -0.061 0.000 0.186 158 N C 0.367 175.915 175.510 0.063 0.000 1.062 158 N CA 0.714 53.791 53.050 0.045 0.000 0.910 158 N CB 0.017 38.526 38.487 0.036 0.000 0.958 158 N HN 0.320 nan 8.380 nan 0.000 0.445 159 D N -1.201 119.253 120.400 0.090 0.000 2.347 159 D HA 0.129 4.732 4.640 -0.061 0.000 0.213 159 D C 1.195 177.441 176.300 -0.090 0.000 0.985 159 D CA 0.848 54.894 54.000 0.077 0.000 0.879 159 D CB -0.006 40.950 40.800 0.261 0.000 0.919 159 D HN 0.327 nan 8.370 nan 0.000 0.526 160 G N 0.128 108.903 108.800 -0.042 0.000 2.141 160 G HA2 -0.270 3.653 3.960 -0.061 0.000 0.231 160 G HA3 -0.270 3.653 3.960 -0.061 0.000 0.231 160 G C -0.114 174.740 174.900 -0.076 0.000 0.984 160 G CA -0.262 44.812 45.100 -0.044 0.000 0.660 160 G HN 0.330 nan 8.290 nan 0.000 0.525 161 Y N -0.912 119.445 120.300 0.095 0.000 2.419 161 Y HA 0.686 5.200 4.550 -0.058 0.000 0.328 161 Y C 0.345 176.219 175.900 -0.042 0.000 1.162 161 Y CA -1.085 57.082 58.100 0.112 0.000 1.174 161 Y CB 1.151 39.708 38.460 0.162 0.000 1.228 161 Y HN 0.121 nan 8.280 nan 0.000 0.473 162 Y N 0.482 120.878 120.300 0.160 0.000 2.377 162 Y HA 0.284 4.801 4.550 -0.055 0.000 0.339 162 Y C 0.237 176.242 175.900 0.176 0.000 1.011 162 Y CA -1.130 57.014 58.100 0.072 0.000 1.093 162 Y CB 1.705 40.081 38.460 -0.139 0.000 1.201 162 Y HN 0.582 nan 8.280 nan 0.000 0.455 163 S N 2.295 118.140 115.700 0.242 0.000 2.562 163 S HA 0.096 4.530 4.470 -0.061 0.000 0.281 163 S C 0.137 174.791 174.600 0.090 0.000 1.333 163 S CA -0.178 58.069 58.200 0.078 0.000 1.052 163 S CB 0.727 63.918 63.200 -0.015 0.000 0.884 163 S HN 0.894 nan 8.310 nan 0.000 0.506 164 Q N -0.258 119.465 119.800 -0.128 0.000 2.424 164 Q HA -0.194 4.109 4.340 -0.061 0.000 0.234 164 Q C -0.542 175.152 176.000 -0.510 0.000 0.748 164 Q CA 1.608 57.205 55.803 -0.342 0.000 1.286 164 Q CB -1.909 26.541 28.738 -0.480 0.000 1.494 164 Q HN 0.878 nan 8.270 nan 0.000 0.683 165 F N -0.972 118.998 119.950 0.033 0.000 2.859 165 F HA 0.551 5.042 4.527 -0.060 0.000 0.324 165 F C 0.203 176.075 175.800 0.120 0.000 1.158 165 F CA 0.202 58.280 58.000 0.129 0.000 1.147 165 F CB 1.706 40.884 39.000 0.297 0.000 1.137 165 F HN 0.086 nan 8.300 nan 0.000 0.516 166 A N -0.027 122.853 122.820 0.099 0.000 2.485 166 A HA 0.590 4.874 4.320 -0.061 0.000 0.285 166 A C -2.345 175.153 177.584 -0.143 0.000 1.045 166 A CA -0.974 51.048 52.037 -0.024 0.000 0.792 166 A CB 0.955 19.867 19.000 -0.147 0.000 1.307 166 A HN -0.013 nan 8.150 nan 0.000 0.406 167 P HA -0.165 nan 4.420 nan 0.000 0.222 167 P C 1.163 178.416 177.300 -0.078 0.000 1.147 167 P CA 1.546 64.599 63.100 -0.077 0.000 0.790 167 P CB -0.046 31.633 31.700 -0.035 0.000 0.780 168 H N -1.538 117.440 119.070 -0.153 0.000 2.547 168 H HA 0.097 4.614 4.556 -0.064 0.000 0.272 168 H C 0.432 175.697 175.328 -0.105 0.000 0.989 168 H CA 0.260 56.230 56.048 -0.130 0.000 1.214 168 H CB -0.716 28.956 29.762 -0.151 0.000 1.389 168 H HN 0.149 nan 8.280 nan 0.000 0.577 169 L N 2.358 123.264 121.223 -0.528 0.000 2.325 169 L HA 0.360 4.663 4.340 -0.061 0.000 0.279 169 L C -2.056 174.681 176.870 -0.220 0.000 1.054 169 L CA -2.199 52.398 54.840 -0.405 0.000 0.804 169 L CB 1.455 43.248 42.059 -0.442 0.000 1.200 169 L HN 0.000 nan 8.230 nan 0.000 0.436 170 P HA -0.026 nan 4.420 nan 0.000 0.267 170 P C 0.221 177.423 177.300 -0.164 0.000 1.200 170 P CA -0.221 62.812 63.100 -0.112 0.000 0.772 170 P CB 0.453 32.129 31.700 -0.041 0.000 0.855 171 E N 0.910 120.952 120.200 -0.263 0.000 2.274 171 E HA -0.146 4.167 4.350 -0.061 0.000 0.194 171 E C 0.164 176.391 176.600 -0.621 0.000 0.996 171 E CA 0.935 57.020 56.400 -0.524 0.000 0.840 171 E CB -0.284 28.970 29.700 -0.744 0.000 0.772 171 E HN 0.549 nan 8.360 nan 0.000 0.491 172 W N 1.806 123.082 121.300 -0.041 0.000 2.771 172 W HA 0.307 4.928 4.660 -0.064 0.000 0.412 172 W C 0.204 176.710 176.519 -0.022 0.000 0.965 172 W CA -1.015 56.314 57.345 -0.027 0.000 2.045 172 W CB 0.299 29.742 29.460 -0.027 0.000 1.176 172 W HN -0.087 nan 8.180 nan 0.000 0.634 173 N N 2.197 120.958 118.700 0.102 0.000 2.447 173 N HA 0.000 4.704 4.740 -0.061 0.000 0.263 173 N C 0.709 176.238 175.510 0.032 0.000 1.226 173 N CA 0.627 53.705 53.050 0.047 0.000 0.906 173 N CB 0.429 38.903 38.487 -0.021 0.000 1.060 173 N HN 0.248 nan 8.380 nan 0.000 0.468 174 L N 1.342 122.561 121.223 -0.007 0.000 3.634 174 L HA -0.290 4.013 4.340 -0.061 0.000 0.423 174 L C -0.481 176.385 176.870 -0.007 0.000 1.253 174 L CA 0.681 55.444 54.840 -0.128 0.000 0.885 174 L CB -1.483 40.326 42.059 -0.416 0.000 1.789 174 L HN 0.647 nan 8.230 nan 0.000 0.904 175 R N -0.364 120.218 120.500 0.137 0.000 2.604 175 R HA 0.813 5.116 4.340 -0.061 0.000 0.281 175 R C 0.092 176.470 176.300 0.129 0.000 1.020 175 R CA -0.198 56.043 56.100 0.234 0.000 0.899 175 R CB 2.243 32.786 30.300 0.405 0.000 1.205 175 R HN 0.130 nan 8.270 nan 0.000 0.450 176 G N -0.126 108.727 108.800 0.088 0.000 2.632 176 G HA2 0.337 4.260 3.960 -0.061 0.000 0.292 176 G HA3 0.337 4.260 3.960 -0.061 0.000 0.292 176 G C -1.546 173.349 174.900 -0.007 0.000 1.465 176 G CA -0.430 44.657 45.100 -0.021 0.000 0.824 176 G HN 0.308 nan 8.290 nan 0.000 0.509 177 T N 0.466 114.980 114.554 -0.067 0.000 2.821 177 T HA 0.537 4.851 4.350 -0.061 0.000 0.307 177 T C -0.340 174.350 174.700 -0.017 0.000 1.034 177 T CA -0.419 61.663 62.100 -0.030 0.000 0.953 177 T CB -0.179 68.659 68.868 -0.050 0.000 0.968 177 T HN 0.350 nan 8.240 nan 0.000 0.462 178 I N 6.495 127.069 120.570 0.007 0.000 2.396 178 I HA 0.282 4.415 4.170 -0.061 0.000 0.289 178 I C 0.373 176.508 176.117 0.031 0.000 1.056 178 I CA -0.505 60.813 61.300 0.029 0.000 1.365 178 I CB 0.750 38.781 38.000 0.053 0.000 1.407 178 I HN 0.521 nan 8.210 nan 0.000 0.509 179 I N 6.784 127.380 120.570 0.043 0.000 2.278 179 I HA 0.242 4.375 4.170 -0.061 0.000 0.296 179 I C 0.952 177.123 176.117 0.089 0.000 1.121 179 I CA -0.204 61.126 61.300 0.049 0.000 1.267 179 I CB -0.463 37.556 38.000 0.032 0.000 1.447 179 I HN 0.631 nan 8.210 nan 0.000 0.509 180 A N 6.060 128.949 122.820 0.115 0.000 2.448 180 A HA 0.245 4.529 4.320 -0.061 0.000 0.239 180 A C 0.499 178.158 177.584 0.125 0.000 1.080 180 A CA -0.413 51.732 52.037 0.181 0.000 0.779 180 A CB 0.185 19.335 19.000 0.251 0.000 1.026 180 A HN 0.747 nan 8.150 nan 0.000 0.499 181 D N 0.101 120.573 120.400 0.119 0.000 2.414 181 D HA 0.163 4.766 4.640 -0.061 0.000 0.251 181 D C 0.537 176.875 176.300 0.065 0.000 1.252 181 D CA -0.014 54.032 54.000 0.076 0.000 0.999 181 D CB 0.028 40.865 40.800 0.061 0.000 1.093 181 D HN 0.539 nan 8.370 nan 0.000 0.515 182 E N -0.934 119.293 120.200 0.046 0.000 2.333 182 E HA -0.161 4.152 4.350 -0.061 0.000 0.200 182 E C 1.160 177.783 176.600 0.037 0.000 1.010 182 E CA 1.074 57.497 56.400 0.038 0.000 0.841 182 E CB -0.050 29.667 29.700 0.028 0.000 0.757 182 E HN 0.389 nan 8.360 nan 0.000 0.508 183 E N -0.806 119.416 120.200 0.038 0.000 2.474 183 E HA 0.089 4.402 4.350 -0.061 0.000 0.194 183 E C 1.183 177.811 176.600 0.048 0.000 1.041 183 E CA 0.627 57.045 56.400 0.031 0.000 0.874 183 E CB 0.653 30.360 29.700 0.012 0.000 0.914 183 E HN 0.324 nan 8.360 nan 0.000 0.498 184 G N 2.012 110.860 108.800 0.079 0.000 2.132 184 G HA2 -0.304 3.620 3.960 -0.061 0.000 0.234 184 G HA3 -0.304 3.620 3.960 -0.061 0.000 0.234 184 G C 0.240 175.249 174.900 0.181 0.000 0.989 184 G CA 0.132 45.312 45.100 0.135 0.000 0.676 184 G HN 0.179 nan 8.290 nan 0.000 0.522 185 R N -0.685 119.876 120.500 0.102 0.000 2.573 185 R HA 0.719 5.022 4.340 -0.061 0.000 0.272 185 R C -0.128 176.241 176.300 0.115 0.000 1.009 185 R CA -0.390 55.699 56.100 -0.019 0.000 1.059 185 R CB 0.906 31.159 30.300 -0.078 0.000 1.112 185 R HN 0.610 nan 8.270 nan 0.000 0.517 186 Y N -2.220 118.128 120.300 0.080 0.000 2.592 186 Y HA 0.415 4.927 4.550 -0.064 0.000 0.334 186 Y C -1.166 174.792 175.900 0.096 0.000 1.136 186 Y CA -1.222 56.941 58.100 0.105 0.000 1.042 186 Y CB 1.630 40.188 38.460 0.163 0.000 1.325 186 Y HN 0.533 nan 8.280 nan 0.000 0.457 187 E N 3.215 123.566 120.200 0.252 0.000 2.316 187 E HA 0.527 4.841 4.350 -0.061 0.000 0.254 187 E C -2.023 174.730 176.600 0.256 0.000 0.902 187 E CA -0.508 56.014 56.400 0.205 0.000 0.801 187 E CB 1.131 30.899 29.700 0.112 0.000 1.270 187 E HN 0.787 nan 8.360 nan 0.000 0.414 188 I N 3.257 124.033 120.570 0.343 0.000 2.389 188 I HA 0.287 4.420 4.170 -0.061 0.000 0.288 188 I C -0.157 176.104 176.117 0.240 0.000 0.999 188 I CA -0.590 60.888 61.300 0.296 0.000 1.129 188 I CB 2.118 40.327 38.000 0.348 0.000 1.288 188 I HN 0.306 nan 8.210 nan 0.000 0.444 189 T N 3.961 118.608 114.554 0.155 0.000 2.829 189 T HA 0.581 4.894 4.350 -0.061 0.000 0.282 189 T C -0.027 174.732 174.700 0.097 0.000 0.990 189 T CA -0.395 61.765 62.100 0.099 0.000 1.028 189 T CB 1.900 70.806 68.868 0.063 0.000 0.951 189 T HN 0.753 nan 8.240 nan 0.000 0.460 190 T N 1.213 115.815 114.554 0.080 0.000 2.606 190 T HA 0.626 4.940 4.350 -0.061 0.000 0.289 190 T C -1.396 173.342 174.700 0.063 0.000 1.113 190 T CA -0.806 61.356 62.100 0.104 0.000 1.106 190 T CB 0.543 69.531 68.868 0.200 0.000 1.611 190 T HN 0.643 nan 8.240 nan 0.000 0.471 191 I N 1.156 121.784 120.570 0.096 0.000 2.525 191 I HA 0.724 4.858 4.170 -0.061 0.000 0.301 191 I C -0.233 175.838 176.117 -0.077 0.000 0.992 191 I CA -0.965 60.348 61.300 0.021 0.000 1.162 191 I CB 1.659 39.683 38.000 0.040 0.000 1.332 191 I HN 0.642 nan 8.210 nan 0.000 0.458 192 Q N 6.399 126.107 119.800 -0.154 0.000 2.255 192 Q HA 0.322 4.626 4.340 -0.061 0.000 0.280 192 Q C -2.477 173.311 176.000 -0.354 0.000 1.068 192 Q CA -0.686 54.917 55.803 -0.332 0.000 0.911 192 Q CB 0.493 29.048 28.738 -0.305 0.000 1.157 192 Q HN 0.457 nan 8.270 nan 0.000 0.380 193 P HA 0.261 nan 4.420 nan 0.000 0.272 193 P C -1.537 175.617 177.300 -0.242 0.000 1.230 193 P CA -0.189 62.715 63.100 -0.327 0.000 0.788 193 P CB 1.106 32.602 31.700 -0.340 0.000 0.949 194 A N 2.359 125.133 122.820 -0.078 0.000 2.356 194 A HA 0.724 5.008 4.320 -0.061 0.000 0.323 194 A C -2.574 175.108 177.584 0.165 0.000 1.119 194 A CA -2.008 50.041 52.037 0.020 0.000 0.790 194 A CB 0.034 19.058 19.000 0.040 0.000 1.273 194 A HN 0.343 nan 8.150 nan 0.000 0.452 195 P HA 0.141 nan 4.420 nan 0.000 0.266 195 P C -1.221 176.434 177.300 0.593 0.000 1.193 195 P CA 0.758 64.131 63.100 0.454 0.000 0.770 195 P CB 0.032 31.991 31.700 0.433 0.000 0.836 196 Y N 1.228 121.818 120.300 0.483 0.000 2.391 196 Y HA 0.393 4.901 4.550 -0.069 0.000 0.341 196 Y C -0.490 175.441 175.900 0.052 0.000 0.965 196 Y CA -1.051 57.219 58.100 0.284 0.000 1.067 196 Y CB 1.777 40.350 38.460 0.188 0.000 1.199 196 Y HN 0.272 nan 8.280 nan 0.000 0.450 197 Q N 7.575 126.779 119.800 -0.993 0.000 2.303 197 Q HA 0.412 4.716 4.340 -0.061 0.000 0.257 197 Q C -0.118 175.173 176.000 -1.182 0.000 0.941 197 Q CA -0.927 54.041 55.803 -1.392 0.000 0.931 197 Q CB 0.818 28.452 28.738 -1.839 0.000 1.215 197 Q HN 0.837 nan 8.270 nan 0.000 0.437 198 I N 1.674 121.802 120.570 -0.737 0.000 2.948 198 I HA 0.235 4.368 4.170 -0.061 0.000 0.290 198 I C -2.152 173.793 176.117 -0.287 0.000 1.226 198 I CA -1.797 59.297 61.300 -0.344 0.000 1.413 198 I CB 0.060 38.020 38.000 -0.067 0.000 1.352 198 I HN 0.464 nan 8.210 nan 0.000 0.597 199 P HA 0.060 nan 4.420 nan 0.000 0.265 199 P C 0.060 177.326 177.300 -0.056 0.000 1.193 199 P CA 0.030 63.091 63.100 -0.065 0.000 0.765 199 P CB 0.534 32.259 31.700 0.041 0.000 0.823 200 T N -2.992 111.522 114.554 -0.067 0.000 3.111 200 T HA 0.055 4.369 4.350 -0.061 0.000 0.284 200 T C 0.619 175.318 174.700 -0.001 0.000 0.983 200 T CA -0.220 61.860 62.100 -0.033 0.000 0.900 200 T CB -0.389 68.433 68.868 -0.077 0.000 1.132 200 T HN 0.300 nan 8.240 nan 0.000 0.531 201 D N 1.327 121.728 120.400 0.001 0.000 2.349 201 D HA 0.255 4.858 4.640 -0.061 0.000 0.224 201 D C 0.999 177.309 176.300 0.016 0.000 1.029 201 D CA -0.033 53.973 54.000 0.011 0.000 0.879 201 D CB -0.161 40.647 40.800 0.013 0.000 0.906 201 D HN 0.561 nan 8.370 nan 0.000 0.528 202 G N 0.140 108.954 108.800 0.023 0.000 3.222 202 G HA2 0.402 4.325 3.960 -0.061 0.000 0.263 202 G HA3 0.402 4.325 3.960 -0.061 0.000 0.263 202 G C -2.078 172.846 174.900 0.039 0.000 1.312 202 G CA -0.986 44.117 45.100 0.006 0.000 0.934 202 G HN -0.184 nan 8.290 nan 0.000 0.577 203 P HA -0.002 nan 4.420 nan 0.000 0.221 203 P C 1.611 179.108 177.300 0.329 0.000 1.150 203 P CA 1.339 64.466 63.100 0.044 0.000 0.800 203 P CB 0.085 31.536 31.700 -0.414 0.000 0.787 204 T N -0.305 114.391 114.554 0.236 0.000 2.777 204 T HA -0.061 4.253 4.350 -0.061 0.000 0.266 204 T C 2.153 177.113 174.700 0.434 0.000 1.040 204 T CA 1.812 64.191 62.100 0.466 0.000 1.141 204 T CB -1.091 68.012 68.868 0.392 0.000 0.868 204 T HN 0.180 nan 8.240 nan 0.000 0.444 205 G N 0.756 109.701 108.800 0.241 0.000 2.402 205 G HA2 -0.183 3.740 3.960 -0.061 0.000 0.216 205 G HA3 -0.183 3.740 3.960 -0.061 0.000 0.216 205 G C 1.536 176.532 174.900 0.160 0.000 1.162 205 G CA 0.355 45.547 45.100 0.154 0.000 0.777 205 G HN 0.424 nan 8.290 nan 0.000 0.539 206 Q N -0.731 119.187 119.800 0.196 0.000 2.061 206 Q HA -0.144 4.159 4.340 -0.061 0.000 0.204 206 Q C 2.243 178.355 176.000 0.187 0.000 0.984 206 Q CA 1.392 57.305 55.803 0.183 0.000 0.846 206 Q CB -0.307 28.568 28.738 0.228 0.000 0.902 206 Q HN 0.559 nan 8.270 nan 0.000 0.421 207 F N 0.932 120.977 119.950 0.157 0.000 2.202 207 F HA -0.192 4.297 4.527 -0.062 0.000 0.301 207 F C 1.786 177.579 175.800 -0.012 0.000 1.082 207 F CA 1.193 59.186 58.000 -0.010 0.000 1.313 207 F CB -0.064 38.976 39.000 0.067 0.000 1.024 207 F HN -0.031 nan 8.300 nan 0.000 0.495 208 I N -0.104 120.452 120.570 -0.024 0.000 2.333 208 I HA -0.158 3.975 4.170 -0.061 0.000 0.246 208 I C 2.330 178.375 176.117 -0.119 0.000 1.106 208 I CA 1.269 62.498 61.300 -0.119 0.000 1.411 208 I CB -0.480 37.570 38.000 0.083 0.000 1.082 208 I HN 0.108 nan 8.210 nan 0.000 0.420 209 E N 1.873 122.048 120.200 -0.042 0.000 2.077 209 E HA -0.212 4.102 4.350 -0.061 0.000 0.193 209 E C 2.120 178.680 176.600 -0.066 0.000 0.989 209 E CA 1.758 58.140 56.400 -0.031 0.000 0.800 209 E CB -0.174 29.529 29.700 0.006 0.000 0.746 209 E HN 0.386 nan 8.360 nan 0.000 0.452 210 A N 0.620 123.382 122.820 -0.097 0.000 2.019 210 A HA -0.210 4.074 4.320 -0.061 0.000 0.219 210 A C 1.931 179.421 177.584 -0.156 0.000 1.164 210 A CA 1.735 53.704 52.037 -0.114 0.000 0.644 210 A CB -0.617 18.311 19.000 -0.120 0.000 0.805 210 A HN 0.553 nan 8.150 nan 0.000 0.449 211 Q N -1.284 118.379 119.800 -0.228 0.000 2.188 211 Q HA 0.144 4.447 4.340 -0.061 0.000 0.212 211 Q C -0.534 175.387 176.000 -0.132 0.000 0.846 211 Q CA -0.182 55.492 55.803 -0.215 0.000 0.989 211 Q CB -0.132 28.400 28.738 -0.344 0.000 1.114 211 Q HN 0.355 nan 8.270 nan 0.000 0.488 212 N N 0.890 119.539 118.700 -0.084 0.000 2.714 212 N HA -0.161 4.542 4.740 -0.061 0.000 0.252 212 N C -0.085 175.424 175.510 -0.003 0.000 1.014 212 N CA 1.301 54.336 53.050 -0.025 0.000 0.735 212 N CB -1.361 37.125 38.487 -0.001 0.000 0.924 212 N HN 0.668 nan 8.380 nan 0.000 0.540 213 G N -0.840 107.940 108.800 -0.035 0.000 2.568 213 G HA2 0.541 4.465 3.960 -0.061 0.000 0.293 213 G HA3 0.541 4.465 3.960 -0.061 0.000 0.293 213 G C -0.222 174.712 174.900 0.057 0.000 1.347 213 G CA -0.493 44.595 45.100 -0.021 0.000 1.039 213 G HN 0.546 nan 8.290 nan 0.000 0.523 214 H N -1.811 117.291 119.070 0.054 0.000 2.747 214 H HA 0.526 5.048 4.556 -0.057 0.000 0.371 214 H C -2.541 172.744 175.328 -0.072 0.000 1.161 214 H CA -2.155 53.912 56.048 0.032 0.000 1.167 214 H CB 2.469 32.290 29.762 0.099 0.000 1.732 214 H HN 0.226 nan 8.280 nan 0.000 0.544 215 P HA 0.173 nan 4.420 nan 0.000 0.248 215 P C -1.094 175.923 177.300 -0.472 0.000 1.708 215 P CA -0.172 62.753 63.100 -0.291 0.000 1.062 215 P CB -0.515 30.974 31.700 -0.350 0.000 1.562 216 W N 1.109 122.287 121.300 -0.203 0.000 2.469 216 W HA 0.442 5.074 4.660 -0.046 0.000 0.320 216 W C 0.714 177.090 176.519 -0.239 0.000 1.086 216 W CA -0.592 56.435 57.345 -0.530 0.000 1.211 216 W CB 1.483 29.865 29.460 -1.797 0.000 1.298 216 W HN -0.283 nan 8.180 nan 0.000 0.525 217 R N 3.748 124.369 120.500 0.202 0.000 2.664 217 R HA 0.425 4.729 4.340 -0.061 0.000 0.286 217 R C -2.247 174.328 176.300 0.458 0.000 0.967 217 R CA -1.909 54.374 56.100 0.305 0.000 0.933 217 R CB 1.096 31.618 30.300 0.370 0.000 1.146 217 R HN 0.134 nan 8.270 nan 0.000 0.468 218 P HA -0.068 nan 4.420 nan 0.000 0.269 218 P C -0.509 177.164 177.300 0.622 0.000 1.217 218 P CA -0.067 63.339 63.100 0.511 0.000 0.783 218 P CB 0.423 32.323 31.700 0.334 0.000 0.898 219 A N 2.909 126.027 122.820 0.497 0.000 2.580 219 A HA 0.141 4.425 4.320 -0.061 0.000 0.244 219 A C 0.717 178.604 177.584 0.506 0.000 1.045 219 A CA 0.583 52.849 52.037 0.381 0.000 0.761 219 A CB -0.921 18.218 19.000 0.231 0.000 0.962 219 A HN 0.831 nan 8.150 nan 0.000 0.512 220 H N 0.464 119.632 119.070 0.164 0.000 3.046 220 H HA 0.602 5.121 4.556 -0.061 0.000 0.361 220 H C -1.860 173.322 175.328 -0.244 0.000 1.235 220 H CA -1.157 54.831 56.048 -0.100 0.000 1.146 220 H CB 0.540 30.100 29.762 -0.336 0.000 1.859 220 H HN 0.464 nan 8.280 nan 0.000 0.548 221 L N 2.000 123.006 121.223 -0.362 0.000 2.334 221 L HA 0.371 4.675 4.340 -0.061 0.000 0.275 221 L C 0.105 176.656 176.870 -0.530 0.000 1.036 221 L CA -0.815 53.763 54.840 -0.437 0.000 0.807 221 L CB 1.307 43.081 42.059 -0.475 0.000 1.231 221 L HN 0.524 nan 8.230 nan 0.000 0.438 222 H N 3.313 122.059 119.070 -0.539 0.000 2.466 222 H HA 0.674 5.194 4.556 -0.060 0.000 0.338 222 H C -1.085 173.749 175.328 -0.824 0.000 1.091 222 H CA -0.470 55.030 56.048 -0.913 0.000 1.207 222 H CB 2.069 30.613 29.762 -2.030 0.000 1.466 222 H HN 0.261 nan 8.280 nan 0.000 0.493 223 L N 3.856 124.815 121.223 -0.439 0.000 2.472 223 L HA 0.430 4.733 4.340 -0.061 0.000 0.260 223 L C -0.411 176.426 176.870 -0.055 0.000 0.963 223 L CA -0.330 54.404 54.840 -0.178 0.000 0.829 223 L CB 2.319 44.244 42.059 -0.223 0.000 1.348 223 L HN 0.463 nan 8.230 nan 0.000 0.408 224 I N 2.535 123.148 120.570 0.072 0.000 2.389 224 I HA 0.530 4.663 4.170 -0.061 0.000 0.288 224 I C -0.849 175.183 176.117 -0.141 0.000 0.999 224 I CA -0.872 60.408 61.300 -0.033 0.000 1.129 224 I CB 1.912 39.893 38.000 -0.031 0.000 1.288 224 I HN 0.227 nan 8.210 nan 0.000 0.444 225 V N 5.487 125.263 119.914 -0.231 0.000 2.417 225 V HA 0.537 4.621 4.120 -0.061 0.000 0.291 225 V C 0.031 176.050 176.094 -0.125 0.000 1.024 225 V CA -0.342 61.785 62.300 -0.288 0.000 0.861 225 V CB 1.647 33.093 31.823 -0.629 0.000 0.985 225 V HN 0.886 nan 8.190 nan 0.000 0.436 226 S N 3.234 118.889 115.700 -0.075 0.000 2.595 226 S HA 0.997 5.430 4.470 -0.061 0.000 0.281 226 S C -0.693 173.908 174.600 0.002 0.000 1.117 226 S CA -0.364 57.821 58.200 -0.024 0.000 0.873 226 S CB 2.478 65.669 63.200 -0.015 0.000 1.108 226 S HN 1.604 nan 8.310 nan 0.000 0.477 227 A N 1.092 123.921 122.820 0.015 0.000 2.589 227 A HA 0.828 5.111 4.320 -0.061 0.000 0.296 227 A C -3.372 174.226 177.584 0.023 0.000 1.062 227 A CA -1.566 50.487 52.037 0.027 0.000 0.686 227 A CB 0.618 19.643 19.000 0.042 0.000 1.282 227 A HN 0.605 nan 8.150 nan 0.000 0.404 228 P HA 0.294 nan 4.420 nan 0.000 0.264 228 P C 1.087 178.399 177.300 0.020 0.000 1.183 228 P CA 2.093 65.204 63.100 0.019 0.000 0.763 228 P CB 0.525 32.237 31.700 0.019 0.000 0.807 229 G N 0.996 109.806 108.800 0.017 0.000 2.187 229 G HA2 -0.240 3.684 3.960 -0.061 0.000 0.261 229 G HA3 -0.240 3.684 3.960 -0.061 0.000 0.261 229 G C 0.090 175.002 174.900 0.019 0.000 1.000 229 G CA 0.164 45.274 45.100 0.017 0.000 0.718 229 G HN 0.501 nan 8.290 nan 0.000 0.519 230 K N 0.182 120.595 120.400 0.021 0.000 2.267 230 K HA 0.451 4.734 4.320 -0.061 0.000 0.246 230 K C 0.066 176.678 176.600 0.020 0.000 0.954 230 K CA -0.924 55.378 56.287 0.024 0.000 0.824 230 K CB 1.651 34.169 32.500 0.031 0.000 1.167 230 K HN 0.400 nan 8.250 nan 0.000 0.431 231 E N 1.435 121.648 120.200 0.022 0.000 2.217 231 E HA 0.096 4.409 4.350 -0.061 0.000 0.279 231 E C -0.695 175.915 176.600 0.017 0.000 1.068 231 E CA -0.082 56.329 56.400 0.019 0.000 0.882 231 E CB 0.579 30.292 29.700 0.022 0.000 1.039 231 E HN 0.363 nan 8.360 nan 0.000 0.418 232 S N 2.477 118.180 115.700 0.006 0.000 2.559 232 S HA 0.028 4.461 4.470 -0.061 0.000 0.282 232 S C -0.301 174.296 174.600 -0.005 0.000 1.336 232 S CA -0.503 57.692 58.200 -0.008 0.000 1.037 232 S CB 1.324 64.512 63.200 -0.020 0.000 0.853 232 S HN 0.481 nan 8.310 nan 0.000 0.523 233 V N 2.837 122.738 119.914 -0.022 0.000 2.540 233 V HA 0.502 4.585 4.120 -0.061 0.000 0.302 233 V C -0.387 175.682 176.094 -0.042 0.000 1.035 233 V CA -0.349 61.946 62.300 -0.009 0.000 0.873 233 V CB 2.061 33.910 31.823 0.044 0.000 0.992 233 V HN 0.912 nan 8.190 nan 0.000 0.428 234 T N 5.351 119.894 114.554 -0.017 0.000 2.749 234 T HA 0.596 4.909 4.350 -0.061 0.000 0.287 234 T C -0.273 174.429 174.700 0.004 0.000 0.970 234 T CA -0.006 62.087 62.100 -0.012 0.000 0.980 234 T CB 1.165 70.030 68.868 -0.004 0.000 0.924 234 T HN 0.891 nan 8.240 nan 0.000 0.456 235 T N 2.877 117.414 114.554 -0.028 0.000 2.754 235 T HA 0.564 4.877 4.350 -0.061 0.000 0.296 235 T C -1.807 172.792 174.700 -0.167 0.000 1.205 235 T CA -0.622 61.455 62.100 -0.037 0.000 1.009 235 T CB 1.785 70.687 68.868 0.057 0.000 1.368 235 T HN 0.553 nan 8.240 nan 0.000 0.509 236 Q N 1.102 120.756 119.800 -0.243 0.000 2.345 236 Q HA 0.613 4.916 4.340 -0.061 0.000 0.275 236 Q C -1.451 174.138 176.000 -0.684 0.000 1.063 236 Q CA -0.696 54.784 55.803 -0.538 0.000 0.819 236 Q CB 2.732 31.069 28.738 -0.669 0.000 1.356 236 Q HN 0.484 nan 8.270 nan 0.000 0.418 237 L N 2.446 123.187 121.223 -0.802 0.000 2.329 237 L HA 0.603 4.906 4.340 -0.061 0.000 0.279 237 L C -1.162 175.100 176.870 -1.013 0.000 1.014 237 L CA -0.714 53.644 54.840 -0.804 0.000 0.814 237 L CB 0.852 42.514 42.059 -0.662 0.000 1.257 237 L HN 0.601 nan 8.230 nan 0.000 0.424 238 Y N 1.148 121.141 120.300 -0.512 0.000 2.686 238 Y HA 0.609 5.117 4.550 -0.070 0.000 0.330 238 Y C -0.688 174.798 175.900 -0.689 0.000 1.082 238 Y CA -0.838 57.013 58.100 -0.414 0.000 1.158 238 Y CB 1.455 39.837 38.460 -0.130 0.000 1.333 238 Y HN 0.186 nan 8.280 nan 0.000 0.519 239 F N 0.457 120.502 119.950 0.159 0.000 2.493 239 F HA 0.383 4.902 4.527 -0.013 0.000 0.329 239 F C -0.001 175.836 175.800 0.063 0.000 1.126 239 F CA -1.342 56.703 58.000 0.075 0.000 0.937 239 F CB 1.613 40.636 39.000 0.038 0.000 1.146 239 F HN 0.186 nan 8.300 nan 0.000 0.442 240 K N 1.769 122.269 120.400 0.168 0.000 2.484 240 K HA 0.317 4.600 4.320 -0.061 0.000 0.280 240 K C 1.168 177.818 176.600 0.084 0.000 1.013 240 K CA 1.258 57.603 56.287 0.097 0.000 1.029 240 K CB 0.166 32.709 32.500 0.073 0.000 0.902 240 K HN 0.979 nan 8.250 nan 0.000 0.481 241 G N 2.528 111.354 108.800 0.044 0.000 2.179 241 G HA2 -0.259 3.664 3.960 -0.061 0.000 0.260 241 G HA3 -0.259 3.664 3.960 -0.061 0.000 0.260 241 G C 0.438 175.337 174.900 -0.002 0.000 0.977 241 G CA 0.053 45.159 45.100 0.010 0.000 0.641 241 G HN 0.986 nan 8.290 nan 0.000 0.533 242 G N -0.184 108.645 108.800 0.049 0.000 2.594 242 G HA2 0.451 4.375 3.960 -0.061 0.000 0.243 242 G HA3 0.451 4.375 3.960 -0.061 0.000 0.243 242 G C 0.107 174.986 174.900 -0.034 0.000 1.229 242 G CA 0.452 45.581 45.100 0.048 0.000 0.843 242 G HN 0.472 nan 8.290 nan 0.000 0.578 243 E N -0.293 119.842 120.200 -0.108 0.000 2.392 243 E HA 0.159 4.472 4.350 -0.061 0.000 0.264 243 E C -0.257 176.253 176.600 -0.151 0.000 1.024 243 E CA 0.199 56.373 56.400 -0.377 0.000 0.903 243 E CB 0.114 29.445 29.700 -0.614 0.000 0.963 243 E HN 0.520 nan 8.360 nan 0.000 0.432 244 W N 1.550 122.799 121.300 -0.084 0.000 2.869 244 W HA -0.310 4.311 4.660 -0.066 0.000 0.285 244 W C 0.817 177.322 176.519 -0.022 0.000 1.098 244 W CA 0.066 57.383 57.345 -0.047 0.000 0.571 244 W CB -2.187 27.288 29.460 0.026 0.000 2.131 244 W HN 0.527 nan 8.180 nan 0.000 1.367 245 I N 1.121 121.746 120.570 0.092 0.000 2.394 245 I HA -0.251 3.883 4.170 -0.061 0.000 0.251 245 I C 2.324 178.418 176.117 -0.038 0.000 1.136 245 I CA 2.091 63.380 61.300 -0.019 0.000 1.425 245 I CB -0.373 37.596 38.000 -0.052 0.000 1.079 245 I HN 0.096 nan 8.210 nan 0.000 0.425 246 D N -0.334 120.069 120.400 0.004 0.000 2.323 246 D HA -0.075 4.528 4.640 -0.061 0.000 0.209 246 D C 1.171 177.510 176.300 0.066 0.000 0.973 246 D CA 0.734 54.739 54.000 0.008 0.000 0.874 246 D CB -0.080 40.719 40.800 -0.002 0.000 0.930 246 D HN 0.357 nan 8.370 nan 0.000 0.521 247 S N 0.047 115.841 115.700 0.156 0.000 2.740 247 S HA 0.114 4.548 4.470 -0.061 0.000 0.244 247 S C -0.321 174.494 174.600 0.359 0.000 1.101 247 S CA -0.879 57.488 58.200 0.278 0.000 1.123 247 S CB 0.223 63.671 63.200 0.412 0.000 1.012 247 S HN -0.071 nan 8.310 nan 0.000 0.491 248 D N 1.437 121.942 120.400 0.176 0.000 2.487 248 D HA 0.006 4.610 4.640 -0.061 0.000 0.243 248 D C 1.187 177.506 176.300 0.032 0.000 1.154 248 D CA 0.134 54.201 54.000 0.111 0.000 0.876 248 D CB 1.437 42.205 40.800 -0.054 0.000 1.161 248 D HN 0.090 nan 8.370 nan 0.000 0.478 249 V N 4.186 124.093 119.914 -0.013 0.000 2.515 249 V HA -0.136 3.947 4.120 -0.061 0.000 0.250 249 V C 1.894 177.819 176.094 -0.280 0.000 1.058 249 V CA 2.290 64.476 62.300 -0.190 0.000 1.064 249 V CB -0.433 31.235 31.823 -0.259 0.000 0.675 249 V HN 0.713 nan 8.190 nan 0.000 0.461 250 A N -0.974 121.712 122.820 -0.223 0.000 2.238 250 A HA 0.150 4.433 4.320 -0.061 0.000 0.208 250 A C 1.341 178.796 177.584 -0.216 0.000 1.177 250 A CA 0.861 52.754 52.037 -0.241 0.000 0.804 250 A CB -0.406 18.507 19.000 -0.144 0.000 0.823 250 A HN 1.005 nan 8.150 nan 0.000 0.482 251 S N -2.087 113.475 115.700 -0.230 0.000 3.521 251 S HA -0.237 4.196 4.470 -0.061 0.000 0.362 251 S C 0.808 175.268 174.600 -0.234 0.000 1.044 251 S CA 0.736 58.753 58.200 -0.305 0.000 1.091 251 S CB -1.897 60.914 63.200 -0.649 0.000 0.908 251 S HN 1.573 nan 8.310 nan 0.000 0.473 252 A N 0.071 122.806 122.820 -0.142 0.000 2.470 252 A HA 0.460 4.743 4.320 -0.061 0.000 0.251 252 A C 0.888 178.440 177.584 -0.054 0.000 1.245 252 A CA 0.512 52.524 52.037 -0.042 0.000 0.932 252 A CB 0.196 19.206 19.000 0.016 0.000 1.037 252 A HN 0.811 nan 8.150 nan 0.000 0.522 253 T N -1.223 113.177 114.554 -0.258 0.000 2.882 253 T HA 0.641 4.954 4.350 -0.061 0.000 0.287 253 T C -0.525 174.068 174.700 -0.177 0.000 0.992 253 T CA -0.447 61.350 62.100 -0.505 0.000 1.076 253 T CB 1.427 69.812 68.868 -0.805 0.000 0.961 253 T HN 0.228 nan 8.240 nan 0.000 0.490 254 K N 3.309 123.679 120.400 -0.050 0.000 2.371 254 K HA 0.416 4.699 4.320 -0.061 0.000 0.251 254 K C -2.127 174.485 176.600 0.019 0.000 0.934 254 K CA -2.490 53.801 56.287 0.007 0.000 0.798 254 K CB 2.211 34.746 32.500 0.058 0.000 1.204 254 K HN 0.186 nan 8.250 nan 0.000 0.427 255 P HA -0.198 nan 4.420 nan 0.000 0.216 255 P C 0.198 177.527 177.300 0.048 0.000 1.153 255 P CA 1.354 64.465 63.100 0.019 0.000 0.858 255 P CB 0.304 32.013 31.700 0.015 0.000 0.789 256 E N -0.894 119.345 120.200 0.064 0.000 2.333 256 E HA -0.076 4.237 4.350 -0.061 0.000 0.198 256 E C 1.231 177.909 176.600 0.130 0.000 1.007 256 E CA 0.715 57.172 56.400 0.094 0.000 0.845 256 E CB -0.691 29.066 29.700 0.095 0.000 0.766 256 E HN 0.303 nan 8.360 nan 0.000 0.507 257 L N 0.658 121.942 121.223 0.103 0.000 2.791 257 L HA 0.303 4.607 4.340 -0.061 0.000 0.239 257 L C -0.026 176.857 176.870 0.021 0.000 1.203 257 L CA -0.267 54.603 54.840 0.050 0.000 1.002 257 L CB 0.148 42.280 42.059 0.122 0.000 1.295 257 L HN 0.020 nan 8.230 nan 0.000 0.504 258 I N 1.112 121.704 120.570 0.036 0.000 2.321 258 I HA 0.259 4.392 4.170 -0.061 0.000 0.291 258 I C -0.177 175.917 176.117 -0.038 0.000 0.998 258 I CA -0.433 60.871 61.300 0.008 0.000 1.227 258 I CB 1.579 39.602 38.000 0.038 0.000 1.368 258 I HN 0.007 nan 8.210 nan 0.000 0.466 259 L N 5.401 126.537 121.223 -0.145 0.000 2.357 259 L HA 0.370 4.673 4.340 -0.061 0.000 0.273 259 L C -0.315 176.577 176.870 0.036 0.000 1.080 259 L CA -0.286 54.504 54.840 -0.083 0.000 0.803 259 L CB 1.024 42.947 42.059 -0.226 0.000 1.174 259 L HN 0.529 nan 8.230 nan 0.000 0.443 260 D N 2.324 122.773 120.400 0.081 0.000 2.441 260 D HA 0.335 4.939 4.640 -0.061 0.000 0.287 260 D C -2.459 173.913 176.300 0.120 0.000 1.198 260 D CA -1.425 52.635 54.000 0.100 0.000 0.894 260 D CB 0.849 41.690 40.800 0.069 0.000 1.070 260 D HN 0.116 nan 8.370 nan 0.000 0.499 261 P HA 0.259 nan 4.420 nan 0.000 0.275 261 P C -0.626 176.756 177.300 0.136 0.000 1.228 261 P CA -0.494 62.709 63.100 0.171 0.000 0.786 261 P CB 0.763 32.591 31.700 0.214 0.000 0.927 262 K N 1.244 121.732 120.400 0.147 0.000 2.164 262 K HA 0.406 4.690 4.320 -0.061 0.000 0.258 262 K C -0.250 176.451 176.600 0.168 0.000 0.951 262 K CA -0.428 55.934 56.287 0.124 0.000 0.844 262 K CB 0.962 33.519 32.500 0.095 0.000 1.099 262 K HN 0.331 nan 8.250 nan 0.000 0.435 263 T N 1.117 115.745 114.554 0.124 0.000 2.832 263 T HA 0.307 4.621 4.350 -0.061 0.000 0.296 263 T C 0.735 175.525 174.700 0.149 0.000 0.968 263 T CA -0.515 61.668 62.100 0.139 0.000 1.107 263 T CB 1.130 70.046 68.868 0.080 0.000 0.916 263 T HN 0.623 nan 8.240 nan 0.000 0.517 264 G N 1.323 110.265 108.800 0.237 0.000 2.588 264 G HA2 0.276 4.199 3.960 -0.061 0.000 0.281 264 G HA3 0.276 4.199 3.960 -0.061 0.000 0.281 264 G C 0.140 175.098 174.900 0.097 0.000 1.236 264 G CA -0.672 44.521 45.100 0.156 0.000 0.969 264 G HN 0.613 nan 8.290 nan 0.000 0.504 265 D N -0.702 119.730 120.400 0.052 0.000 2.347 265 D HA 0.005 4.609 4.640 -0.061 0.000 0.213 265 D C 1.666 177.997 176.300 0.052 0.000 0.985 265 D CA 0.682 54.706 54.000 0.039 0.000 0.879 265 D CB 0.201 41.010 40.800 0.015 0.000 0.919 265 D HN 0.488 nan 8.370 nan 0.000 0.526 266 D N -0.332 120.117 120.400 0.081 0.000 2.363 266 D HA 0.041 4.644 4.640 -0.061 0.000 0.226 266 D C 1.601 177.953 176.300 0.086 0.000 1.020 266 D CA 0.642 54.695 54.000 0.088 0.000 0.892 266 D CB -0.626 40.249 40.800 0.124 0.000 0.900 266 D HN 0.151 nan 8.370 nan 0.000 0.531 267 G N 0.236 109.089 108.800 0.088 0.000 2.166 267 G HA2 -0.352 3.571 3.960 -0.061 0.000 0.260 267 G HA3 -0.352 3.571 3.960 -0.061 0.000 0.260 267 G C 0.100 175.039 174.900 0.064 0.000 0.986 267 G CA 0.423 45.564 45.100 0.068 0.000 0.683 267 G HN 0.485 nan 8.290 nan 0.000 0.527 268 K N 0.101 120.563 120.400 0.102 0.000 2.144 268 K HA 0.326 4.609 4.320 -0.061 0.000 0.270 268 K C 0.178 176.766 176.600 -0.020 0.000 1.005 268 K CA -0.577 55.703 56.287 -0.011 0.000 0.932 268 K CB 0.783 33.208 32.500 -0.126 0.000 1.021 268 K HN 0.331 nan 8.250 nan 0.000 0.462 269 N N 1.488 120.120 118.700 -0.113 0.000 2.444 269 N HA 0.140 4.843 4.740 -0.061 0.000 0.271 269 N C -1.335 174.060 175.510 -0.191 0.000 1.069 269 N CA -0.254 52.769 53.050 -0.045 0.000 0.965 269 N CB 0.461 38.937 38.487 -0.018 0.000 1.092 269 N HN 0.336 nan 8.380 nan 0.000 0.476 270 Y N 1.136 121.482 120.300 0.076 0.000 2.364 270 Y HA 0.613 5.127 4.550 -0.059 0.000 0.340 270 Y C -0.109 175.839 175.900 0.080 0.000 0.975 270 Y CA -0.732 57.412 58.100 0.074 0.000 1.089 270 Y CB 1.582 40.066 38.460 0.041 0.000 1.192 270 Y HN 0.149 nan 8.280 nan 0.000 0.454 271 V N 2.482 122.518 119.914 0.204 0.000 3.048 271 V HA 0.585 4.669 4.120 -0.061 0.000 0.303 271 V C -1.180 174.911 176.094 -0.006 0.000 1.214 271 V CA -0.393 61.986 62.300 0.131 0.000 0.984 271 V CB 2.669 34.604 31.823 0.186 0.000 1.054 271 V HN 0.774 nan 8.190 nan 0.000 0.430 272 T N 5.539 120.057 114.554 -0.060 0.000 2.807 272 T HA 0.629 4.942 4.350 -0.061 0.000 0.279 272 T C -1.670 172.925 174.700 -0.175 0.000 0.993 272 T CA -0.148 61.837 62.100 -0.191 0.000 0.970 272 T CB 1.103 69.883 68.868 -0.146 0.000 0.950 272 T HN 0.625 nan 8.240 nan 0.000 0.441 273 Y N 2.617 122.611 120.300 -0.509 0.000 2.433 273 Y HA 0.400 4.915 4.550 -0.058 0.000 0.337 273 Y C -0.490 175.146 175.900 -0.440 0.000 1.026 273 Y CA -0.806 57.040 58.100 -0.423 0.000 1.037 273 Y CB 1.508 39.767 38.460 -0.335 0.000 1.245 273 Y HN 0.616 nan 8.280 nan 0.000 0.443 274 N N 4.977 123.229 118.700 -0.747 0.000 2.473 274 N HA 0.380 5.084 4.740 -0.061 0.000 0.291 274 N C -1.557 173.581 175.510 -0.620 0.000 1.083 274 N CA -0.467 52.290 53.050 -0.488 0.000 0.951 274 N CB 1.096 39.371 38.487 -0.353 0.000 1.164 274 N HN 0.356 nan 8.380 nan 0.000 0.480 275 F N 1.037 121.064 119.950 0.128 0.000 2.399 275 F HA 0.385 4.875 4.527 -0.063 0.000 0.334 275 F C 0.306 176.147 175.800 0.070 0.000 1.097 275 F CA -0.799 57.285 58.000 0.140 0.000 1.076 275 F CB 1.322 40.440 39.000 0.198 0.000 1.162 275 F HN 0.016 nan 8.300 nan 0.000 0.495 276 V N 4.986 125.044 119.914 0.240 0.000 2.380 276 V HA 0.338 4.421 4.120 -0.061 0.000 0.286 276 V C -0.304 175.875 176.094 0.140 0.000 1.015 276 V CA -0.706 61.674 62.300 0.133 0.000 0.834 276 V CB 1.252 33.112 31.823 0.061 0.000 1.009 276 V HN 0.550 nan 8.190 nan 0.000 0.428 277 L N 3.411 124.704 121.223 0.117 0.000 2.325 277 L HA 0.579 4.882 4.340 -0.061 0.000 0.279 277 L C -0.106 176.802 176.870 0.063 0.000 1.054 277 L CA -0.607 54.286 54.840 0.089 0.000 0.804 277 L CB 1.588 43.693 42.059 0.076 0.000 1.200 277 L HN 0.531 nan 8.230 nan 0.000 0.436 278 D N 3.087 123.519 120.400 0.053 0.000 2.344 278 D HA 0.248 4.852 4.640 -0.061 0.000 0.244 278 D C -2.310 174.010 176.300 0.034 0.000 1.134 278 D CA -0.761 53.264 54.000 0.040 0.000 0.930 278 D CB 0.533 41.355 40.800 0.037 0.000 1.175 278 D HN 0.296 nan 8.370 nan 0.000 0.437 279 P HA 0.180 nan 4.420 nan 0.000 0.275 279 P C -0.848 176.465 177.300 0.021 0.000 1.227 279 P CA -0.454 62.660 63.100 0.024 0.000 0.781 279 P CB 0.896 32.608 31.700 0.021 0.000 0.906 280 A N 0.000 122.831 122.820 0.019 0.000 2.254 280 A HA 0.000 4.283 4.320 -0.061 0.000 0.244 280 A CA 0.000 52.047 52.037 0.016 0.000 0.836 280 A CB 0.000 19.009 19.000 0.015 0.000 0.831 280 A HN 0.000 nan 8.150 nan 0.000 0.486