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 2f8l_1_A DATA FIRST_RESID 2 DATA SEQUENCE ANEATQELFQ VLDNTAIILQ NELEISYLEA VYETGENLFQ KEVLQKEEXX DATA SEQUENCE XXKQLKLQAS YESIELENFS NEEIRKGLQL ALLKGXKHGI QVNHQXTPDS DATA SEQUENCE IGFIVAYLLE KVIQKKKNVS ILDPACGTAN LLTTVINQLE LKGDVDVHAS DATA SEQUENCE GVDVDDLLIS LALVGADLQR QKXTLLHQDG LANLLVDPVD VVISDLPVGY DATA SEQUENCE YPDDENAKTF ELCREEGHSF AHFLFIEQGX RYTKPGGYLF FLVPDAXFGT DATA SEQUENCE SDFAKVDKFI KKNGHIEGII KLPETLFKSX QARKSILILE KADVDVKPPK DATA SEQUENCE EVLLANLSSL TDPSVTAPIL AEIENWFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.605 177.584 0.036 0.000 1.274 2 A CA 0.000 52.054 52.037 0.028 0.000 0.836 2 A CB 0.000 19.040 19.000 0.066 0.000 0.831 3 N N -1.244 117.491 118.700 0.059 0.000 1.961 3 N HA -0.312 4.429 4.740 0.001 0.000 0.215 3 N C 1.390 176.943 175.510 0.073 0.000 0.579 3 N CA 3.491 56.577 53.050 0.059 0.000 4.210 3 N CB -1.260 37.248 38.487 0.035 0.000 0.734 3 N HN 0.807 nan 8.380 nan 0.000 0.239 4 E N 0.649 120.879 120.200 0.050 0.000 2.055 4 E HA -0.274 4.077 4.350 0.001 0.000 0.209 4 E C 1.887 178.537 176.600 0.084 0.000 1.036 4 E CA 2.185 58.614 56.400 0.048 0.000 0.849 4 E CB -1.033 28.675 29.700 0.012 0.000 0.767 4 E HN 0.646 nan 8.360 nan 0.000 0.461 5 A N 1.538 124.397 122.820 0.066 0.000 1.902 5 A HA -0.183 4.137 4.320 0.001 0.000 0.217 5 A C 2.585 180.393 177.584 0.372 0.000 1.181 5 A CA 3.176 55.305 52.037 0.153 0.000 0.623 5 A CB -1.258 17.703 19.000 -0.064 0.000 0.818 5 A HN 0.594 nan 8.150 nan 0.000 0.443 6 T N -2.499 112.200 114.554 0.242 0.000 2.821 6 T HA -0.190 4.161 4.350 0.001 0.000 0.267 6 T C 1.904 176.739 174.700 0.226 0.000 1.046 6 T CA 1.650 63.882 62.100 0.220 0.000 1.139 6 T CB -0.376 68.572 68.868 0.134 0.000 0.871 6 T HN 0.384 nan 8.240 nan 0.000 0.454 7 Q N 1.022 120.943 119.800 0.202 0.000 2.084 7 Q HA -0.073 4.267 4.340 0.001 0.000 0.202 7 Q C 2.256 178.393 176.000 0.229 0.000 0.978 7 Q CA 1.963 57.906 55.803 0.233 0.000 0.844 7 Q CB -0.603 28.236 28.738 0.168 0.000 0.898 7 Q HN 0.828 nan 8.270 nan 0.000 0.426 8 E N 0.291 120.621 120.200 0.216 0.000 2.070 8 E HA -0.217 4.133 4.350 0.001 0.000 0.197 8 E C 1.987 178.685 176.600 0.163 0.000 1.004 8 E CA 1.151 57.675 56.400 0.207 0.000 0.805 8 E CB -0.104 29.774 29.700 0.296 0.000 0.744 8 E HN 0.190 nan 8.360 nan 0.000 0.451 9 L N 0.276 121.598 121.223 0.164 0.000 2.056 9 L HA -0.098 4.242 4.340 0.001 0.000 0.207 9 L C 2.116 179.034 176.870 0.080 0.000 1.078 9 L CA 1.707 56.540 54.840 -0.012 0.000 0.749 9 L CB -0.729 41.242 42.059 -0.146 0.000 0.901 9 L HN 0.275 nan 8.230 nan 0.000 0.433 10 F N 0.064 120.032 119.950 0.029 0.000 2.146 10 F HA -0.183 4.345 4.527 0.001 0.000 0.298 10 F C 2.352 178.183 175.800 0.052 0.000 1.096 10 F CA 1.626 59.652 58.000 0.043 0.000 1.275 10 F CB -0.478 38.553 39.000 0.053 0.000 1.008 10 F HN 0.161 nan 8.300 nan 0.000 0.480 11 Q N 0.448 120.144 119.800 -0.174 0.000 2.135 11 Q HA -0.120 4.221 4.340 0.001 0.000 0.204 11 Q C 2.373 178.254 176.000 -0.198 0.000 0.981 11 Q CA 1.855 57.503 55.803 -0.260 0.000 0.856 11 Q CB -0.836 27.857 28.738 -0.076 0.000 0.902 11 Q HN 0.393 nan 8.270 nan 0.000 0.425 12 V N 0.027 119.881 119.914 -0.100 0.000 2.358 12 V HA -0.221 3.899 4.120 0.001 0.000 0.246 12 V C 2.125 178.179 176.094 -0.067 0.000 1.047 12 V CA 1.383 63.642 62.300 -0.068 0.000 1.035 12 V CB -0.499 31.317 31.823 -0.011 0.000 0.658 12 V HN 0.301 nan 8.190 nan 0.000 0.452 13 L N -0.080 121.105 121.223 -0.064 0.000 2.056 13 L HA -0.173 4.168 4.340 0.001 0.000 0.207 13 L C 2.356 179.169 176.870 -0.095 0.000 1.078 13 L CA 1.917 56.737 54.840 -0.033 0.000 0.749 13 L CB -0.589 41.494 42.059 0.040 0.000 0.901 13 L HN 0.375 nan 8.230 nan 0.000 0.433 14 D N -0.028 120.226 120.400 -0.243 0.000 2.077 14 D HA -0.179 4.461 4.640 0.001 0.000 0.196 14 D C 1.968 178.222 176.300 -0.077 0.000 0.986 14 D CA 1.222 55.108 54.000 -0.190 0.000 0.829 14 D CB 0.010 40.422 40.800 -0.646 0.000 0.983 14 D HN 0.086 nan 8.370 nan 0.000 0.453 15 N N -0.464 118.152 118.700 -0.141 0.000 2.061 15 N HA -0.150 4.591 4.740 0.001 0.000 0.193 15 N C 1.958 177.413 175.510 -0.091 0.000 1.030 15 N CA 2.179 55.169 53.050 -0.101 0.000 0.856 15 N CB -0.895 37.521 38.487 -0.119 0.000 1.023 15 N HN 0.490 nan 8.380 nan 0.000 0.424 16 T N -1.788 112.696 114.554 -0.116 0.000 2.857 16 T HA 0.158 4.509 4.350 0.001 0.000 0.266 16 T C 2.002 176.662 174.700 -0.067 0.000 1.048 16 T CA 1.047 63.068 62.100 -0.132 0.000 1.139 16 T CB -0.327 68.427 68.868 -0.189 0.000 0.874 16 T HN 0.167 nan 8.240 nan 0.000 0.455 17 A N 1.431 124.204 122.820 -0.077 0.000 1.930 17 A HA 0.199 4.520 4.320 0.001 0.000 0.217 17 A C 2.326 179.879 177.584 -0.052 0.000 1.175 17 A CA 1.008 52.956 52.037 -0.148 0.000 0.627 17 A CB -0.814 17.925 19.000 -0.435 0.000 0.815 17 A HN 0.569 nan 8.150 nan 0.000 0.443 18 I N -0.226 120.376 120.570 0.053 0.000 2.361 18 I HA -0.249 3.921 4.170 0.001 0.000 0.251 18 I C 2.219 178.358 176.117 0.037 0.000 1.133 18 I CA 1.033 62.395 61.300 0.103 0.000 1.413 18 I CB -0.248 37.809 38.000 0.095 0.000 1.073 18 I HN 0.332 nan 8.210 nan 0.000 0.424 19 I N 0.336 120.904 120.570 -0.004 0.000 2.133 19 I HA -0.293 3.877 4.170 0.001 0.000 0.238 19 I C 2.411 178.524 176.117 -0.007 0.000 1.074 19 I CA 1.523 62.813 61.300 -0.017 0.000 1.342 19 I CB -0.381 37.590 38.000 -0.047 0.000 1.053 19 I HN 0.161 nan 8.210 nan 0.000 0.404 20 L N 0.305 121.520 121.223 -0.013 0.000 2.127 20 L HA -0.258 4.083 4.340 0.001 0.000 0.211 20 L C 2.682 179.554 176.870 0.004 0.000 1.089 20 L CA 1.313 56.150 54.840 -0.005 0.000 0.757 20 L CB -0.632 41.421 42.059 -0.010 0.000 0.899 20 L HN 0.427 nan 8.230 nan 0.000 0.434 21 Q N 0.238 120.045 119.800 0.011 0.000 2.124 21 Q HA -0.202 4.139 4.340 0.001 0.000 0.202 21 Q C 1.784 177.807 176.000 0.038 0.000 0.977 21 Q CA 1.630 57.456 55.803 0.038 0.000 0.850 21 Q CB 0.180 28.973 28.738 0.091 0.000 0.901 21 Q HN 0.526 nan 8.270 nan 0.000 0.429 22 N N -0.015 118.703 118.700 0.030 0.000 2.278 22 N HA -0.084 4.656 4.740 0.001 0.000 0.181 22 N C 1.543 177.062 175.510 0.015 0.000 1.023 22 N CA 0.951 54.016 53.050 0.024 0.000 0.862 22 N CB -0.133 38.366 38.487 0.019 0.000 1.003 22 N HN 0.214 nan 8.380 nan 0.000 0.431 23 E N 0.686 120.892 120.200 0.010 0.000 2.051 23 E HA -0.046 4.304 4.350 0.001 0.000 0.192 23 E C 1.654 178.261 176.600 0.011 0.000 0.991 23 E CA 0.759 57.163 56.400 0.007 0.000 0.799 23 E CB -0.254 29.448 29.700 0.003 0.000 0.748 23 E HN 0.205 nan 8.360 nan 0.000 0.449 24 L N 0.577 121.808 121.223 0.013 0.000 2.509 24 L HA 0.066 4.407 4.340 0.001 0.000 0.222 24 L C 0.361 177.242 176.870 0.019 0.000 1.123 24 L CA 0.478 55.328 54.840 0.016 0.000 0.856 24 L CB -0.625 41.445 42.059 0.018 0.000 0.985 24 L HN 0.116 nan 8.230 nan 0.000 0.456 25 E N 0.197 120.410 120.200 0.021 0.000 2.513 25 E HA -0.232 4.119 4.350 0.001 0.000 0.257 25 E C 0.089 176.706 176.600 0.029 0.000 1.098 25 E CA 0.525 56.940 56.400 0.025 0.000 0.752 25 E CB -1.970 27.742 29.700 0.020 0.000 1.324 25 E HN 0.627 nan 8.360 nan 0.000 0.403 26 I N -2.756 117.833 120.570 0.032 0.000 2.947 26 I HA 0.516 4.686 4.170 0.001 0.000 0.314 26 I C 0.976 177.123 176.117 0.049 0.000 1.028 26 I CA -0.957 60.364 61.300 0.035 0.000 1.077 26 I CB 1.473 39.492 38.000 0.031 0.000 1.274 26 I HN 0.015 nan 8.210 nan 0.000 0.485 27 S N 1.597 117.330 115.700 0.055 0.000 2.584 27 S HA 0.013 4.484 4.470 0.001 0.000 0.270 27 S C 0.806 175.471 174.600 0.108 0.000 1.346 27 S CA -0.126 58.127 58.200 0.088 0.000 1.018 27 S CB 0.393 63.642 63.200 0.083 0.000 0.899 27 S HN 0.790 nan 8.310 nan 0.000 0.542 28 Y N 1.717 122.044 120.300 0.044 0.000 2.207 28 Y HA -0.103 4.448 4.550 0.001 0.000 0.287 28 Y C 1.923 177.858 175.900 0.058 0.000 1.156 28 Y CA 1.804 59.935 58.100 0.051 0.000 1.182 28 Y CB -0.329 38.166 38.460 0.058 0.000 0.979 28 Y HN 0.661 nan 8.280 nan 0.000 0.521 29 L N 0.727 122.043 121.223 0.155 0.000 2.056 29 L HA -0.150 4.190 4.340 0.001 0.000 0.207 29 L C 2.381 179.259 176.870 0.014 0.000 1.078 29 L CA 2.182 57.073 54.840 0.084 0.000 0.749 29 L CB -0.895 41.227 42.059 0.106 0.000 0.901 29 L HN 0.381 nan 8.230 nan 0.000 0.433 30 E N -1.018 119.196 120.200 0.024 0.000 2.204 30 E HA -0.177 4.173 4.350 0.001 0.000 0.194 30 E C 2.040 178.663 176.600 0.038 0.000 0.989 30 E CA 0.853 57.277 56.400 0.039 0.000 0.824 30 E CB -0.019 29.701 29.700 0.033 0.000 0.756 30 E HN 0.565 nan 8.360 nan 0.000 0.477 31 A N 0.237 123.028 122.820 -0.047 0.000 1.968 31 A HA -0.072 4.248 4.320 0.001 0.000 0.217 31 A C 2.288 179.773 177.584 -0.164 0.000 1.169 31 A CA 0.888 52.862 52.037 -0.104 0.000 0.638 31 A CB -0.300 18.609 19.000 -0.151 0.000 0.812 31 A HN 0.202 nan 8.150 nan 0.000 0.446 32 V N -1.171 118.605 119.914 -0.231 0.000 2.343 32 V HA -0.275 3.845 4.120 0.001 0.000 0.247 32 V C 2.322 178.383 176.094 -0.055 0.000 1.051 32 V CA 2.083 64.275 62.300 -0.181 0.000 1.036 32 V CB -1.041 30.687 31.823 -0.159 0.000 0.654 32 V HN 0.739 nan 8.190 nan 0.000 0.451 33 Y N 1.396 121.637 120.300 -0.097 0.000 2.114 33 Y HA -0.202 4.349 4.550 0.001 0.000 0.284 33 Y C 2.638 178.500 175.900 -0.063 0.000 1.143 33 Y CA 1.961 60.016 58.100 -0.075 0.000 1.135 33 Y CB -0.318 38.099 38.460 -0.070 0.000 0.980 33 Y HN 0.212 nan 8.280 nan 0.000 0.499 34 E N -0.456 119.621 120.200 -0.206 0.000 2.070 34 E HA -0.239 4.112 4.350 0.001 0.000 0.197 34 E C 2.309 178.778 176.600 -0.218 0.000 1.004 34 E CA 1.868 58.124 56.400 -0.241 0.000 0.805 34 E CB -0.949 28.726 29.700 -0.042 0.000 0.744 34 E HN 0.476 nan 8.360 nan 0.000 0.451 35 T N -0.092 114.386 114.554 -0.127 0.000 2.788 35 T HA -0.079 4.271 4.350 0.001 0.000 0.268 35 T C 1.763 176.365 174.700 -0.165 0.000 1.044 35 T CA 1.478 63.552 62.100 -0.043 0.000 1.139 35 T CB -0.339 68.558 68.868 0.049 0.000 0.867 35 T HN 0.351 nan 8.240 nan 0.000 0.454 36 G N 0.768 109.449 108.800 -0.199 0.000 2.408 36 G HA2 -0.128 3.832 3.960 0.001 0.000 0.217 36 G HA3 -0.128 3.832 3.960 0.001 0.000 0.217 36 G C 1.610 176.378 174.900 -0.221 0.000 1.150 36 G CA 0.429 45.412 45.100 -0.195 0.000 0.776 36 G HN 0.422 nan 8.290 nan 0.000 0.542 37 E N 1.130 121.129 120.200 -0.336 0.000 2.106 37 E HA -0.097 4.253 4.350 0.001 0.000 0.192 37 E C 2.453 178.933 176.600 -0.200 0.000 0.984 37 E CA 0.690 56.951 56.400 -0.232 0.000 0.806 37 E CB -0.242 29.240 29.700 -0.363 0.000 0.750 37 E HN 0.281 nan 8.360 nan 0.000 0.458 38 N N 1.223 119.735 118.700 -0.313 0.000 2.025 38 N HA -0.169 4.572 4.740 0.001 0.000 0.194 38 N C 1.917 177.060 175.510 -0.613 0.000 1.044 38 N CA 0.696 53.482 53.050 -0.441 0.000 0.851 38 N CB -0.713 37.447 38.487 -0.546 0.000 1.036 38 N HN 0.094 nan 8.380 nan 0.000 0.422 39 L N 0.188 120.954 121.223 -0.761 0.000 2.013 39 L HA -0.126 4.214 4.340 0.001 0.000 0.212 39 L C 2.061 178.793 176.870 -0.230 0.000 1.073 39 L CA 1.561 56.073 54.840 -0.547 0.000 0.753 39 L CB -0.885 40.976 42.059 -0.329 0.000 0.890 39 L HN 0.162 nan 8.230 nan 0.000 0.432 40 F N 0.081 119.872 119.950 -0.266 0.000 2.146 40 F HA -0.157 4.370 4.527 0.001 0.000 0.298 40 F C 2.342 178.056 175.800 -0.144 0.000 1.096 40 F CA 1.787 59.683 58.000 -0.172 0.000 1.275 40 F CB -0.342 38.570 39.000 -0.146 0.000 1.008 40 F HN 0.247 nan 8.300 nan 0.000 0.480 41 Q N 0.258 119.825 119.800 -0.389 0.000 2.424 41 Q HA 0.011 4.351 4.340 0.001 0.000 0.204 41 Q C 0.057 175.882 176.000 -0.292 0.000 0.933 41 Q CA 0.511 56.065 55.803 -0.415 0.000 0.929 41 Q CB 0.077 28.690 28.738 -0.209 0.000 1.037 41 Q HN 0.379 nan 8.270 nan 0.000 0.511 42 K N 0.819 121.061 120.400 -0.263 0.000 3.167 42 K HA -0.168 4.153 4.320 0.001 0.000 0.272 42 K C -0.928 175.596 176.600 -0.128 0.000 1.137 42 K CA 0.705 56.880 56.287 -0.185 0.000 0.800 42 K CB -1.593 30.816 32.500 -0.152 0.000 1.253 42 K HN 0.347 nan 8.250 nan 0.000 0.497 43 E N -0.142 119.972 120.200 -0.143 0.000 2.392 43 E HA 0.412 4.763 4.350 0.001 0.000 0.269 43 E C -0.560 176.007 176.600 -0.055 0.000 0.924 43 E CA -1.147 55.208 56.400 -0.075 0.000 0.784 43 E CB 2.287 31.944 29.700 -0.071 0.000 1.292 43 E HN -0.063 nan 8.360 nan 0.000 0.447 44 V N 2.969 122.895 119.914 0.020 0.000 2.320 44 V HA 0.073 4.194 4.120 0.001 0.000 0.265 44 V C 1.203 177.304 176.094 0.012 0.000 1.048 44 V CA 0.024 62.360 62.300 0.060 0.000 0.865 44 V CB 0.119 32.005 31.823 0.104 0.000 1.043 44 V HN 0.656 nan 8.190 nan 0.000 0.474 45 L N 3.441 124.654 121.223 -0.016 0.000 2.275 45 L HA -0.050 4.291 4.340 0.001 0.000 0.215 45 L C 1.653 178.520 176.870 -0.005 0.000 1.119 45 L CA 0.886 55.712 54.840 -0.023 0.000 0.790 45 L CB -0.060 41.971 42.059 -0.046 0.000 0.919 45 L HN 0.775 nan 8.230 nan 0.000 0.443 46 Q N -0.390 119.413 119.800 0.005 0.000 2.715 46 Q HA 0.191 4.532 4.340 0.001 0.000 0.399 46 Q C 0.998 177.005 176.000 0.012 0.000 1.017 46 Q CA 0.124 55.933 55.803 0.010 0.000 1.077 46 Q CB 0.284 29.029 28.738 0.012 0.000 1.350 46 Q HN 0.205 nan 8.270 nan 0.000 0.421 47 K N 1.639 122.045 120.400 0.010 0.000 2.002 47 K HA -0.132 4.189 4.320 0.001 0.000 0.209 47 K C 1.248 177.852 176.600 0.007 0.000 1.048 47 K CA 1.592 57.885 56.287 0.009 0.000 0.930 47 K CB -0.558 31.946 32.500 0.007 0.000 0.714 47 K HN 0.549 nan 8.250 nan 0.000 0.438 48 E N 1.198 121.402 120.200 0.007 0.000 2.676 48 E HA 0.346 4.697 4.350 0.001 0.000 0.318 48 E C -0.087 176.518 176.600 0.007 0.000 1.514 48 E CA 0.456 56.859 56.400 0.006 0.000 1.667 48 E CB -0.716 28.988 29.700 0.006 0.000 1.336 48 E HN 0.623 nan 8.360 nan 0.000 0.492 55 Q N 1.890 121.675 119.800 -0.025 0.000 2.112 55 Q HA -0.152 4.188 4.340 0.001 0.000 0.206 55 Q C 2.426 178.411 176.000 -0.026 0.000 0.987 55 Q CA 2.765 58.559 55.803 -0.016 0.000 0.858 55 Q CB -0.331 28.406 28.738 -0.002 0.000 0.905 55 Q HN 0.312 nan 8.270 nan 0.000 0.420 56 L N 0.203 121.409 121.223 -0.028 0.000 2.017 56 L HA -0.164 4.177 4.340 0.001 0.000 0.208 56 L C 2.623 179.458 176.870 -0.059 0.000 1.073 56 L CA 2.980 57.800 54.840 -0.032 0.000 0.745 56 L CB -2.538 39.505 42.059 -0.025 0.000 0.894 56 L HN 0.490 nan 8.230 nan 0.000 0.432 57 K N -0.205 120.153 120.400 -0.071 0.000 2.032 57 K HA -0.092 4.228 4.320 0.001 0.000 0.209 57 K C 2.235 178.729 176.600 -0.176 0.000 1.048 57 K CA 1.697 57.924 56.287 -0.100 0.000 0.927 57 K CB -1.185 31.264 32.500 -0.086 0.000 0.712 57 K HN 0.717 nan 8.250 nan 0.000 0.441 58 L N 0.329 121.426 121.223 -0.210 0.000 1.989 58 L HA -0.271 4.070 4.340 0.001 0.000 0.211 58 L C 3.249 179.793 176.870 -0.544 0.000 1.071 58 L CA 2.118 56.699 54.840 -0.432 0.000 0.749 58 L CB -0.358 41.541 42.059 -0.268 0.000 0.890 58 L HN 0.641 nan 8.230 nan 0.000 0.431 59 Q N -0.082 119.614 119.800 -0.172 0.000 2.096 59 Q HA -0.259 4.082 4.340 0.001 0.000 0.204 59 Q C 2.226 178.207 176.000 -0.033 0.000 0.982 59 Q CA 1.918 57.722 55.803 0.002 0.000 0.850 59 Q CB -0.099 28.658 28.738 0.032 0.000 0.901 59 Q HN 0.535 nan 8.270 nan 0.000 0.422 60 A N -0.051 122.721 122.820 -0.080 0.000 1.933 60 A HA -0.165 4.155 4.320 0.001 0.000 0.218 60 A C 2.170 179.708 177.584 -0.077 0.000 1.175 60 A CA 1.748 53.750 52.037 -0.059 0.000 0.628 60 A CB -0.782 18.183 19.000 -0.059 0.000 0.814 60 A HN 0.450 nan 8.150 nan 0.000 0.444 61 S N -1.729 113.867 115.700 -0.174 0.000 2.371 61 S HA -0.112 4.358 4.470 0.001 0.000 0.224 61 S C 1.909 176.451 174.600 -0.096 0.000 1.029 61 S CA 1.315 59.406 58.200 -0.183 0.000 0.978 61 S CB -0.482 62.537 63.200 -0.302 0.000 0.833 61 S HN 0.596 nan 8.310 nan 0.000 0.466 62 Y N 1.682 121.960 120.300 -0.037 0.000 2.293 62 Y HA 0.092 4.642 4.550 0.001 0.000 0.291 62 Y C 2.377 178.260 175.900 -0.029 0.000 1.137 62 Y CA 0.816 58.891 58.100 -0.042 0.000 1.202 62 Y CB -0.611 37.821 38.460 -0.047 0.000 0.990 62 Y HN 0.408 nan 8.280 nan 0.000 0.537 63 E N -0.529 119.746 120.200 0.126 0.000 2.435 63 E HA -0.077 4.273 4.350 0.001 0.000 0.195 63 E C 2.118 178.754 176.600 0.059 0.000 1.029 63 E CA 0.702 57.148 56.400 0.076 0.000 0.865 63 E CB -0.083 29.649 29.700 0.053 0.000 0.833 63 E HN 0.411 nan 8.360 nan 0.000 0.510 64 S N 0.976 116.705 115.700 0.050 0.000 2.469 64 S HA -0.105 4.366 4.470 0.001 0.000 0.238 64 S C 1.008 175.660 174.600 0.086 0.000 0.998 64 S CA 0.343 58.573 58.200 0.050 0.000 0.957 64 S CB -0.668 62.550 63.200 0.029 0.000 0.764 64 S HN 0.345 nan 8.310 nan 0.000 0.514 65 I N -1.903 118.726 120.570 0.100 0.000 2.785 65 I HA 0.808 4.978 4.170 0.001 0.000 0.302 65 I C -1.142 175.061 176.117 0.143 0.000 1.069 65 I CA -1.172 60.226 61.300 0.163 0.000 1.045 65 I CB 2.148 40.231 38.000 0.138 0.000 1.236 65 I HN -0.103 nan 8.210 nan 0.000 0.429 66 E N 4.484 124.821 120.200 0.229 0.000 2.145 66 E HA 0.386 4.736 4.350 0.001 0.000 0.262 66 E C -0.324 176.443 176.600 0.278 0.000 0.883 66 E CA -0.555 55.950 56.400 0.176 0.000 0.748 66 E CB 1.545 31.324 29.700 0.132 0.000 1.140 66 E HN 0.830 nan 8.360 nan 0.000 0.417 67 L N 3.025 124.333 121.223 0.143 0.000 2.275 67 L HA -0.040 4.301 4.340 0.001 0.000 0.215 67 L C 1.430 178.452 176.870 0.254 0.000 1.119 67 L CA 0.679 55.597 54.840 0.130 0.000 0.790 67 L CB 0.008 42.061 42.059 -0.011 0.000 0.919 67 L HN 0.580 nan 8.230 nan 0.000 0.443 68 E N 0.616 120.924 120.200 0.181 0.000 2.204 68 E HA -0.176 4.174 4.350 0.001 0.000 0.195 68 E C 1.578 178.267 176.600 0.147 0.000 0.990 68 E CA 0.889 57.371 56.400 0.136 0.000 0.821 68 E CB -0.026 29.724 29.700 0.084 0.000 0.750 68 E HN 0.346 nan 8.360 nan 0.000 0.477 69 N N -0.534 118.278 118.700 0.185 0.000 2.521 69 N HA -0.018 4.723 4.740 0.001 0.000 0.188 69 N C -0.660 174.829 175.510 -0.034 0.000 1.146 69 N CA 0.326 53.409 53.050 0.055 0.000 0.893 69 N CB 0.064 38.533 38.487 -0.030 0.000 0.975 69 N HN 0.059 nan 8.380 nan 0.000 0.451 70 F N 0.275 120.242 119.950 0.028 0.000 2.450 70 F HA 0.326 4.854 4.527 0.001 0.000 0.332 70 F C 1.152 176.969 175.800 0.027 0.000 1.093 70 F CA -1.379 56.639 58.000 0.030 0.000 1.003 70 F CB 1.038 40.060 39.000 0.037 0.000 1.151 70 F HN -0.229 nan 8.300 nan 0.000 0.474 71 S N 1.235 117.042 115.700 0.178 0.000 2.624 71 S HA 0.119 4.589 4.470 0.001 0.000 0.263 71 S C 1.055 175.727 174.600 0.121 0.000 1.287 71 S CA -0.385 57.883 58.200 0.115 0.000 0.990 71 S CB 0.718 63.961 63.200 0.072 0.000 0.950 71 S HN 0.684 nan 8.310 nan 0.000 0.561 72 N N 1.273 120.021 118.700 0.079 0.000 2.104 72 N HA -0.188 4.552 4.740 0.001 0.000 0.190 72 N C 1.185 176.731 175.510 0.059 0.000 1.024 72 N CA 1.540 54.625 53.050 0.059 0.000 0.853 72 N CB -0.757 37.751 38.487 0.035 0.000 1.008 72 N HN 0.690 nan 8.380 nan 0.000 0.424 73 E N 0.766 121.007 120.200 0.068 0.000 2.106 73 E HA -0.108 4.243 4.350 0.001 0.000 0.192 73 E C 1.743 178.396 176.600 0.088 0.000 0.984 73 E CA 0.771 57.216 56.400 0.076 0.000 0.806 73 E CB -0.154 29.602 29.700 0.094 0.000 0.750 73 E HN 0.642 nan 8.360 nan 0.000 0.458 74 E N 0.197 120.467 120.200 0.116 0.000 2.110 74 E HA -0.114 4.236 4.350 0.001 0.000 0.193 74 E C 2.201 178.893 176.600 0.153 0.000 0.988 74 E CA 0.672 57.168 56.400 0.159 0.000 0.804 74 E CB -0.057 29.783 29.700 0.234 0.000 0.745 74 E HN 0.257 nan 8.360 nan 0.000 0.458 75 I N 0.603 121.245 120.570 0.120 0.000 2.286 75 I HA -0.223 3.948 4.170 0.001 0.000 0.245 75 I C 2.712 178.845 176.117 0.025 0.000 1.104 75 I CA 0.818 62.145 61.300 0.046 0.000 1.397 75 I CB -0.199 37.815 38.000 0.023 0.000 1.072 75 I HN 0.021 nan 8.210 nan 0.000 0.417 76 R N 1.659 122.174 120.500 0.025 0.000 2.073 76 R HA -0.174 4.166 4.340 0.001 0.000 0.234 76 R C 2.211 178.511 176.300 0.001 0.000 1.134 76 R CA 1.538 57.639 56.100 0.001 0.000 0.952 76 R CB -0.045 30.248 30.300 -0.012 0.000 0.850 76 R HN 0.261 nan 8.270 nan 0.000 0.433 77 K N -0.714 119.698 120.400 0.021 0.000 2.209 77 K HA -0.067 4.253 4.320 0.001 0.000 0.204 77 K C 1.965 178.568 176.600 0.005 0.000 1.048 77 K CA 1.164 57.457 56.287 0.010 0.000 0.940 77 K CB -0.114 32.410 32.500 0.040 0.000 0.729 77 K HN 0.380 nan 8.250 nan 0.000 0.451 78 G N 1.426 110.254 108.800 0.047 0.000 2.394 78 G HA2 -0.196 3.764 3.960 0.001 0.000 0.214 78 G HA3 -0.196 3.764 3.960 0.001 0.000 0.214 78 G C 1.487 176.448 174.900 0.101 0.000 1.176 78 G CA 0.321 45.476 45.100 0.092 0.000 0.786 78 G HN 0.077 nan 8.290 nan 0.000 0.533 79 L N 0.001 121.260 121.223 0.059 0.000 2.083 79 L HA -0.129 4.211 4.340 0.001 0.000 0.209 79 L C 2.978 179.867 176.870 0.032 0.000 1.083 79 L CA 1.507 56.381 54.840 0.056 0.000 0.752 79 L CB -0.397 41.673 42.059 0.017 0.000 0.899 79 L HN 0.306 nan 8.230 nan 0.000 0.433 80 Q N 0.280 120.072 119.800 -0.015 0.000 2.096 80 Q HA -0.233 4.108 4.340 0.001 0.000 0.204 80 Q C 2.349 178.295 176.000 -0.091 0.000 0.982 80 Q CA 1.586 57.359 55.803 -0.051 0.000 0.850 80 Q CB -0.073 28.621 28.738 -0.073 0.000 0.901 80 Q HN 0.513 nan 8.270 nan 0.000 0.422 81 L N -0.172 120.946 121.223 -0.175 0.000 2.046 81 L HA -0.169 4.171 4.340 0.001 0.000 0.208 81 L C 2.518 179.231 176.870 -0.261 0.000 1.077 81 L CA 1.040 55.619 54.840 -0.434 0.000 0.747 81 L CB -0.514 40.954 42.059 -0.985 0.000 0.896 81 L HN 0.294 nan 8.230 nan 0.000 0.432 82 A N -0.057 122.828 122.820 0.109 0.000 1.897 82 A HA -0.115 4.206 4.320 0.001 0.000 0.215 82 A C 2.224 180.003 177.584 0.324 0.000 1.181 82 A CA 1.150 53.461 52.037 0.458 0.000 0.620 82 A CB -0.595 18.665 19.000 0.434 0.000 0.821 82 A HN 0.328 nan 8.150 nan 0.000 0.443 83 L N -1.088 120.227 121.223 0.153 0.000 2.046 83 L HA -0.179 4.162 4.340 0.001 0.000 0.208 83 L C 2.552 179.469 176.870 0.078 0.000 1.077 83 L CA 1.181 56.085 54.840 0.107 0.000 0.747 83 L CB -0.567 41.517 42.059 0.043 0.000 0.896 83 L HN 0.431 nan 8.230 nan 0.000 0.432 84 L N 0.335 121.570 121.223 0.020 0.000 1.989 84 L HA -0.259 4.081 4.340 0.001 0.000 0.211 84 L C 2.652 179.512 176.870 -0.017 0.000 1.071 84 L CA 1.883 56.707 54.840 -0.025 0.000 0.749 84 L CB -0.511 41.499 42.059 -0.082 0.000 0.890 84 L HN 0.141 nan 8.230 nan 0.000 0.431 85 K N -0.628 119.773 120.400 0.001 0.000 2.044 85 K HA -0.104 4.216 4.320 0.001 0.000 0.210 85 K C 1.146 177.725 176.600 -0.036 0.000 1.049 85 K CA 1.128 57.388 56.287 -0.045 0.000 0.927 85 K CB -0.684 31.780 32.500 -0.060 0.000 0.713 85 K HN 0.489 nan 8.250 nan 0.000 0.443 89 H N -1.484 117.593 119.070 0.011 0.000 2.768 89 H HA 0.407 4.964 4.556 0.001 0.000 0.371 89 H C 0.473 175.817 175.328 0.027 0.000 1.151 89 H CA 0.404 56.460 56.048 0.015 0.000 1.165 89 H CB 2.173 31.940 29.762 0.009 0.000 1.722 89 H HN 0.357 nan 8.280 nan 0.000 0.543 90 G N 1.333 110.227 108.800 0.157 0.000 2.212 90 G HA2 -0.254 3.706 3.960 0.001 0.000 0.266 90 G HA3 -0.254 3.706 3.960 0.001 0.000 0.266 90 G C -0.109 174.844 174.900 0.087 0.000 0.978 90 G CA 0.088 45.251 45.100 0.105 0.000 0.632 90 G HN 0.401 nan 8.290 nan 0.000 0.537 91 I N 1.773 122.390 120.570 0.080 0.000 2.342 91 I HA 0.288 4.458 4.170 0.001 0.000 0.291 91 I C 0.921 177.074 176.117 0.059 0.000 1.010 91 I CA -0.694 60.660 61.300 0.088 0.000 1.308 91 I CB 1.039 39.089 38.000 0.083 0.000 1.400 91 I HN 0.216 nan 8.210 nan 0.000 0.488 92 Q N 3.714 123.548 119.800 0.055 0.000 2.394 92 Q HA 0.156 4.497 4.340 0.001 0.000 0.248 92 Q C 1.239 177.207 176.000 -0.052 0.000 0.992 92 Q CA -0.361 55.424 55.803 -0.029 0.000 0.888 92 Q CB 1.718 30.395 28.738 -0.102 0.000 1.257 92 Q HN 0.432 nan 8.270 nan 0.000 0.462 93 V N 2.158 122.031 119.914 -0.069 0.000 2.380 93 V HA -0.312 3.808 4.120 0.001 0.000 0.251 93 V C 1.539 177.584 176.094 -0.081 0.000 1.063 93 V CA 1.922 64.186 62.300 -0.061 0.000 1.055 93 V CB -0.450 31.327 31.823 -0.077 0.000 0.657 93 V HN 0.673 nan 8.190 nan 0.000 0.455 94 N N -0.656 117.948 118.700 -0.160 0.000 2.453 94 N HA -0.096 4.644 4.740 0.001 0.000 0.183 94 N C 1.428 176.859 175.510 -0.131 0.000 1.041 94 N CA 1.036 53.973 53.050 -0.188 0.000 0.900 94 N CB -0.330 37.990 38.487 -0.279 0.000 0.961 94 N HN 0.700 nan 8.380 nan 0.000 0.443 95 H N -1.044 118.018 119.070 -0.013 0.000 2.549 95 H HA 0.222 4.779 4.556 0.001 0.000 0.279 95 H C 0.437 175.759 175.328 -0.010 0.000 1.018 95 H CA -0.416 55.626 56.048 -0.010 0.000 1.175 95 H CB 0.643 30.404 29.762 -0.002 0.000 1.485 95 H HN 0.031 nan 8.280 nan 0.000 0.543 99 P HA 0.305 nan 4.420 nan 0.000 0.277 99 P C 0.279 177.474 177.300 -0.175 0.000 1.240 99 P CA -0.234 62.789 63.100 -0.128 0.000 0.798 99 P CB 0.873 32.499 31.700 -0.123 0.000 0.979 100 D N -0.267 119.988 120.400 -0.242 0.000 2.350 100 D HA -0.152 4.489 4.640 0.001 0.000 0.216 100 D C 1.436 177.576 176.300 -0.266 0.000 0.968 100 D CA 1.074 54.801 54.000 -0.456 0.000 0.894 100 D CB -0.804 39.526 40.800 -0.783 0.000 0.909 100 D HN 0.306 nan 8.370 nan 0.000 0.520 101 S N 0.354 116.000 115.700 -0.090 0.000 2.387 101 S HA -0.203 4.268 4.470 0.001 0.000 0.230 101 S C 2.018 176.605 174.600 -0.022 0.000 1.035 101 S CA 0.999 59.195 58.200 -0.007 0.000 1.014 101 S CB -0.691 62.465 63.200 -0.072 0.000 0.836 101 S HN 0.413 nan 8.310 nan 0.000 0.466 102 I N 1.485 122.006 120.570 -0.082 0.000 2.628 102 I HA 0.171 4.341 4.170 0.001 0.000 0.255 102 I C 2.878 178.967 176.117 -0.047 0.000 1.119 102 I CA 0.611 61.883 61.300 -0.047 0.000 1.448 102 I CB -0.840 37.133 38.000 -0.045 0.000 1.133 102 I HN 0.425 nan 8.210 nan 0.000 0.438 103 G N 1.201 109.918 108.800 -0.139 0.000 2.440 103 G HA2 -0.255 3.705 3.960 0.001 0.000 0.218 103 G HA3 -0.255 3.705 3.960 0.001 0.000 0.218 103 G C 1.463 176.279 174.900 -0.140 0.000 1.154 103 G CA 0.687 45.674 45.100 -0.187 0.000 0.767 103 G HN 0.177 nan 8.290 nan 0.000 0.552 104 F N 0.946 120.875 119.950 -0.035 0.000 2.161 104 F HA 0.043 4.570 4.527 0.001 0.000 0.300 104 F C 2.610 178.410 175.800 -0.000 0.000 1.089 104 F CA 0.324 58.309 58.000 -0.026 0.000 1.282 104 F CB -0.429 38.550 39.000 -0.036 0.000 1.010 104 F HN 0.105 nan 8.300 nan 0.000 0.485 105 I N -1.079 119.594 120.570 0.172 0.000 2.252 105 I HA -0.241 3.930 4.170 0.001 0.000 0.245 105 I C 2.259 178.435 176.117 0.097 0.000 1.102 105 I CA 0.796 62.183 61.300 0.145 0.000 1.385 105 I CB -0.666 37.396 38.000 0.103 0.000 1.064 105 I HN -0.108 nan 8.210 nan 0.000 0.414 106 V N 1.215 121.129 119.914 0.000 0.000 2.295 106 V HA -0.299 3.821 4.120 0.001 0.000 0.246 106 V C 2.782 178.736 176.094 -0.234 0.000 1.049 106 V CA 2.034 64.241 62.300 -0.154 0.000 1.024 106 V CB -1.072 30.671 31.823 -0.133 0.000 0.648 106 V HN 0.495 nan 8.190 nan 0.000 0.447 107 A N -0.633 122.133 122.820 -0.090 0.000 1.908 107 A HA -0.295 4.025 4.320 0.001 0.000 0.218 107 A C 2.180 179.728 177.584 -0.060 0.000 1.181 107 A CA 2.241 54.238 52.037 -0.067 0.000 0.627 107 A CB -0.844 18.193 19.000 0.061 0.000 0.818 107 A HN 0.672 nan 8.150 nan 0.000 0.445 108 Y N 0.598 120.848 120.300 -0.082 0.000 2.128 108 Y HA -0.208 4.342 4.550 0.001 0.000 0.284 108 Y C 1.922 177.739 175.900 -0.138 0.000 1.154 108 Y CA 1.970 60.023 58.100 -0.077 0.000 1.149 108 Y CB -0.463 37.980 38.460 -0.028 0.000 0.976 108 Y HN 0.215 nan 8.280 nan 0.000 0.505 109 L N -0.869 120.098 121.223 -0.427 0.000 2.046 109 L HA -0.237 4.104 4.340 0.001 0.000 0.208 109 L C 2.395 178.851 176.870 -0.689 0.000 1.077 109 L CA 1.002 55.506 54.840 -0.559 0.000 0.747 109 L CB -0.675 41.168 42.059 -0.360 0.000 0.896 109 L HN 0.264 nan 8.230 nan 0.000 0.432 110 L N -0.213 120.572 121.223 -0.730 0.000 2.042 110 L HA -0.232 4.109 4.340 0.001 0.000 0.210 110 L C 2.490 179.140 176.870 -0.366 0.000 1.076 110 L CA 1.684 56.191 54.840 -0.554 0.000 0.749 110 L CB -0.616 41.192 42.059 -0.419 0.000 0.893 110 L HN 0.208 nan 8.230 nan 0.000 0.432 111 E N -0.519 119.497 120.200 -0.308 0.000 2.130 111 E HA -0.260 4.091 4.350 0.001 0.000 0.196 111 E C 2.006 178.456 176.600 -0.251 0.000 0.998 111 E CA 1.223 57.492 56.400 -0.219 0.000 0.806 111 E CB -0.024 29.587 29.700 -0.150 0.000 0.738 111 E HN 0.371 nan 8.360 nan 0.000 0.459 112 K N 0.175 120.346 120.400 -0.382 0.000 2.103 112 K HA -0.086 4.235 4.320 0.001 0.000 0.204 112 K C 2.295 178.702 176.600 -0.322 0.000 1.052 112 K CA 1.269 57.378 56.287 -0.296 0.000 0.945 112 K CB -0.702 31.650 32.500 -0.247 0.000 0.722 112 K HN 0.275 nan 8.250 nan 0.000 0.443 113 V N -0.433 119.164 119.914 -0.529 0.000 3.052 113 V HA -0.006 4.114 4.120 0.001 0.000 0.254 113 V C 2.051 178.009 176.094 -0.228 0.000 1.100 113 V CA 0.644 62.596 62.300 -0.579 0.000 1.112 113 V CB -0.766 30.345 31.823 -1.187 0.000 0.738 113 V HN 0.211 nan 8.190 nan 0.000 0.469 114 I N -2.109 118.366 120.570 -0.157 0.000 2.852 114 I HA 0.236 4.407 4.170 0.001 0.000 0.264 114 I C 1.611 177.716 176.117 -0.019 0.000 1.179 114 I CA 1.023 62.294 61.300 -0.049 0.000 1.480 114 I CB -0.447 37.526 38.000 -0.045 0.000 1.111 114 I HN 0.418 nan 8.210 nan 0.000 0.441 115 Q N 0.924 120.701 119.800 -0.038 0.000 1.885 115 Q HA -0.358 3.983 4.340 0.001 0.000 0.356 115 Q C 0.748 176.751 176.000 0.004 0.000 0.719 115 Q CA 2.516 58.315 55.803 -0.006 0.000 0.957 115 Q CB -1.203 27.548 28.738 0.021 0.000 2.506 115 Q HN 0.566 nan 8.270 nan 0.000 0.741 116 K N 0.933 121.344 120.400 0.017 0.000 2.593 116 K HA 0.252 4.573 4.320 0.001 0.000 0.208 116 K C -0.909 175.705 176.600 0.023 0.000 1.051 116 K CA -0.135 56.163 56.287 0.018 0.000 1.111 116 K CB 0.514 33.026 32.500 0.020 0.000 0.849 116 K HN 0.094 nan 8.250 nan 0.000 0.479 117 K N 0.995 121.410 120.400 0.025 0.000 2.326 117 K HA 0.086 4.406 4.320 0.001 0.000 0.275 117 K C 0.835 177.454 176.600 0.032 0.000 1.018 117 K CA 0.067 56.374 56.287 0.034 0.000 0.962 117 K CB 0.708 33.233 32.500 0.042 0.000 0.953 117 K HN -0.155 nan 8.250 nan 0.000 0.475 118 K N 1.476 121.900 120.400 0.040 0.000 2.354 118 K HA 0.107 4.427 4.320 0.001 0.000 0.194 118 K C -0.170 176.471 176.600 0.067 0.000 1.038 118 K CA 0.366 56.678 56.287 0.042 0.000 1.052 118 K CB 0.326 32.849 32.500 0.040 0.000 0.861 118 K HN 0.524 nan 8.250 nan 0.000 0.535 119 N N 0.940 119.695 118.700 0.091 0.000 2.346 119 N HA 0.253 4.994 4.740 0.001 0.000 0.289 119 N C -1.194 174.402 175.510 0.144 0.000 1.027 119 N CA -0.351 52.799 53.050 0.167 0.000 0.864 119 N CB 2.919 41.517 38.487 0.185 0.000 1.370 119 N HN -0.300 nan 8.380 nan 0.000 0.481 120 V N 1.073 121.084 119.914 0.162 0.000 2.531 120 V HA 0.436 4.557 4.120 0.001 0.000 0.301 120 V C 0.084 176.287 176.094 0.183 0.000 1.034 120 V CA -0.845 61.529 62.300 0.124 0.000 0.865 120 V CB 1.662 33.517 31.823 0.053 0.000 0.995 120 V HN 0.746 nan 8.190 nan 0.000 0.424 121 S N 5.205 120.999 115.700 0.157 0.000 2.489 121 S HA 0.888 5.358 4.470 0.001 0.000 0.291 121 S C -0.768 173.896 174.600 0.106 0.000 1.151 121 S CA -0.625 57.665 58.200 0.150 0.000 1.082 121 S CB 1.485 64.757 63.200 0.119 0.000 1.019 121 S HN 0.536 nan 8.310 nan 0.000 0.492 122 I N 2.106 122.731 120.570 0.092 0.000 2.686 122 I HA 0.518 4.688 4.170 0.001 0.000 0.295 122 I C -1.438 174.721 176.117 0.070 0.000 1.114 122 I CA -1.004 60.339 61.300 0.071 0.000 1.038 122 I CB 2.186 40.208 38.000 0.038 0.000 1.238 122 I HN 0.595 nan 8.210 nan 0.000 0.420 123 L N 4.897 126.164 121.223 0.074 0.000 2.409 123 L HA 0.579 4.919 4.340 0.001 0.000 0.272 123 L C -1.346 175.565 176.870 0.069 0.000 0.980 123 L CA -0.022 54.860 54.840 0.070 0.000 0.826 123 L CB 1.740 43.850 42.059 0.086 0.000 1.268 123 L HN 0.454 nan 8.230 nan 0.000 0.407 124 D N 6.502 126.934 120.400 0.054 0.000 2.460 124 D HA 0.429 5.070 4.640 0.001 0.000 0.232 124 D C -2.122 174.215 176.300 0.062 0.000 1.079 124 D CA -1.876 52.157 54.000 0.056 0.000 0.864 124 D CB 2.145 42.959 40.800 0.024 0.000 1.048 124 D HN 0.415 nan 8.370 nan 0.000 0.523 125 P HA 0.165 nan 4.420 nan 0.000 0.253 125 P C -0.202 177.166 177.300 0.113 0.000 1.260 125 P CA 0.088 63.287 63.100 0.166 0.000 0.800 125 P CB 0.386 32.285 31.700 0.331 0.000 1.162 126 A N -0.137 122.632 122.820 -0.086 0.000 3.474 126 A HA 0.303 4.624 4.320 0.001 0.000 0.251 126 A C 1.106 178.631 177.584 -0.099 0.000 1.062 126 A CA -0.347 51.568 52.037 -0.203 0.000 0.945 126 A CB -1.066 17.526 19.000 -0.681 0.000 1.296 126 A HN 0.298 nan 8.150 nan 0.000 0.592 127 C N -1.504 117.778 119.300 -0.030 0.000 2.514 127 C HA 0.490 4.951 4.460 0.001 0.000 0.271 127 C C 1.996 176.973 174.990 -0.022 0.000 1.399 127 C CA 0.713 59.719 59.018 -0.020 0.000 1.765 127 C CB -1.312 26.424 27.740 -0.006 0.000 1.893 127 C HN 2.135 nan 8.230 nan 0.000 0.531 128 G N 1.773 110.562 108.800 -0.018 0.000 2.591 128 G HA2 -0.413 3.548 3.960 0.001 0.000 0.298 128 G HA3 -0.413 3.548 3.960 0.001 0.000 0.298 128 G C 1.025 175.904 174.900 -0.035 0.000 1.195 128 G CA 2.230 47.318 45.100 -0.019 0.000 0.989 128 G HN 1.337 nan 8.290 nan 0.000 0.551 129 T N -0.840 113.694 114.554 -0.032 0.000 3.163 129 T HA 0.408 4.759 4.350 0.001 0.000 0.260 129 T C 1.984 176.661 174.700 -0.037 0.000 1.156 129 T CA 2.106 64.184 62.100 -0.036 0.000 1.072 129 T CB -0.338 68.514 68.868 -0.027 0.000 0.937 129 T HN 2.622 nan 8.240 nan 0.000 0.528 130 A N 1.043 123.842 122.820 -0.036 0.000 2.861 130 A HA -0.318 4.003 4.320 0.001 0.000 0.261 130 A C 1.411 178.966 177.584 -0.048 0.000 1.351 130 A CA 1.476 53.490 52.037 -0.037 0.000 0.904 130 A CB -3.041 15.938 19.000 -0.036 0.000 1.076 130 A HN 0.647 nan 8.150 nan 0.000 0.729 131 N N -0.695 117.973 118.700 -0.053 0.000 2.104 131 N HA -0.108 4.633 4.740 0.001 0.000 0.190 131 N C 1.498 176.951 175.510 -0.095 0.000 1.024 131 N CA 2.000 55.007 53.050 -0.073 0.000 0.853 131 N CB -0.242 38.201 38.487 -0.074 0.000 1.008 131 N HN 0.899 nan 8.380 nan 0.000 0.424 132 L N -0.091 121.083 121.223 -0.081 0.000 2.017 132 L HA -0.010 4.331 4.340 0.001 0.000 0.208 132 L C 1.978 178.798 176.870 -0.084 0.000 1.073 132 L CA 1.447 56.234 54.840 -0.089 0.000 0.745 132 L CB -1.042 40.985 42.059 -0.054 0.000 0.894 132 L HN 0.284 nan 8.230 nan 0.000 0.432 133 L N -0.521 120.666 121.223 -0.060 0.000 2.027 133 L HA -0.152 4.189 4.340 0.001 0.000 0.206 133 L C 2.668 179.504 176.870 -0.055 0.000 1.074 133 L CA 2.476 57.287 54.840 -0.048 0.000 0.745 133 L CB -1.169 40.872 42.059 -0.030 0.000 0.898 133 L HN 0.636 nan 8.230 nan 0.000 0.433 134 T N -5.387 109.132 114.554 -0.058 0.000 2.915 134 T HA -0.134 4.216 4.350 0.001 0.000 0.269 134 T C 1.742 176.403 174.700 -0.066 0.000 1.071 134 T CA 1.544 63.611 62.100 -0.055 0.000 1.132 134 T CB -0.907 67.930 68.868 -0.050 0.000 0.878 134 T HN 0.324 nan 8.240 nan 0.000 0.479 135 T N 1.930 116.420 114.554 -0.106 0.000 2.737 135 T HA -0.032 4.319 4.350 0.001 0.000 0.265 135 T C 2.131 176.777 174.700 -0.091 0.000 1.038 135 T CA 1.278 63.285 62.100 -0.155 0.000 1.144 135 T CB -0.592 68.090 68.868 -0.309 0.000 0.866 135 T HN 0.265 nan 8.240 nan 0.000 0.434 136 V N 1.428 121.289 119.914 -0.089 0.000 2.295 136 V HA -0.155 3.965 4.120 0.001 0.000 0.246 136 V C 2.387 178.456 176.094 -0.041 0.000 1.049 136 V CA 1.507 63.768 62.300 -0.065 0.000 1.024 136 V CB -0.663 31.108 31.823 -0.088 0.000 0.648 136 V HN 0.465 nan 8.190 nan 0.000 0.447 137 I N 0.560 121.105 120.570 -0.042 0.000 2.127 137 I HA -0.246 3.924 4.170 0.001 0.000 0.241 137 I C 2.372 178.477 176.117 -0.021 0.000 1.075 137 I CA 1.708 62.986 61.300 -0.038 0.000 1.334 137 I CB -0.561 37.414 38.000 -0.041 0.000 1.040 137 I HN 0.353 nan 8.210 nan 0.000 0.405 138 N N 0.377 119.074 118.700 -0.006 0.000 2.166 138 N HA -0.230 4.511 4.740 0.001 0.000 0.186 138 N C 1.788 177.323 175.510 0.041 0.000 1.019 138 N CA 1.078 54.139 53.050 0.018 0.000 0.856 138 N CB -0.415 38.091 38.487 0.031 0.000 0.993 138 N HN 0.367 nan 8.380 nan 0.000 0.426 139 Q N 1.022 120.860 119.800 0.063 0.000 2.046 139 Q HA 0.069 4.409 4.340 0.001 0.000 0.200 139 Q C 1.955 177.974 176.000 0.031 0.000 0.975 139 Q CA 1.174 57.027 55.803 0.083 0.000 0.836 139 Q CB -0.360 28.465 28.738 0.145 0.000 0.896 139 Q HN 0.355 nan 8.270 nan 0.000 0.428 140 L N 0.178 121.403 121.223 0.004 0.000 2.141 140 L HA -0.115 4.225 4.340 0.001 0.000 0.209 140 L C 1.986 178.847 176.870 -0.015 0.000 1.094 140 L CA 1.397 56.227 54.840 -0.016 0.000 0.763 140 L CB -0.408 41.629 42.059 -0.036 0.000 0.908 140 L HN 0.326 nan 8.230 nan 0.000 0.437 141 E N -0.131 120.060 120.200 -0.015 0.000 2.478 141 E HA -0.114 4.237 4.350 0.001 0.000 0.194 141 E C 1.952 178.549 176.600 -0.005 0.000 1.045 141 E CA 0.028 56.418 56.400 -0.017 0.000 0.868 141 E CB 0.146 29.830 29.700 -0.026 0.000 0.885 141 E HN 0.238 nan 8.360 nan 0.000 0.505 142 L N 1.706 122.932 121.223 0.004 0.000 2.189 142 L HA -0.226 4.114 4.340 0.001 0.000 0.214 142 L C 1.807 178.679 176.870 0.002 0.000 1.097 142 L CA 1.688 56.532 54.840 0.007 0.000 0.764 142 L CB -0.047 42.019 42.059 0.012 0.000 0.900 142 L HN -0.040 nan 8.230 nan 0.000 0.436 143 K N -0.867 119.533 120.400 0.000 0.000 2.211 143 K HA 0.295 4.616 4.320 0.001 0.000 0.201 143 K C 1.538 178.139 176.600 0.001 0.000 1.052 143 K CA 0.893 57.180 56.287 0.000 0.000 0.973 143 K CB -0.548 31.952 32.500 0.001 0.000 0.766 143 K HN 0.343 nan 8.250 nan 0.000 0.466 144 G N 2.688 111.487 108.800 -0.000 0.000 2.148 144 G HA2 -0.221 3.740 3.960 0.001 0.000 0.203 144 G HA3 -0.221 3.740 3.960 0.001 0.000 0.203 144 G C 0.278 175.179 174.900 0.002 0.000 0.993 144 G CA 0.504 45.604 45.100 0.000 0.000 0.661 144 G HN 0.452 nan 8.290 nan 0.000 0.518 145 D N -0.637 119.764 120.400 0.001 0.000 2.431 145 D HA 0.279 4.919 4.640 0.001 0.000 0.227 145 D C 0.893 177.197 176.300 0.006 0.000 1.030 145 D CA 0.502 54.506 54.000 0.006 0.000 0.897 145 D CB 0.063 40.867 40.800 0.007 0.000 1.058 145 D HN 0.454 nan 8.370 nan 0.000 0.500 146 V N 1.488 121.401 119.914 -0.003 0.000 2.394 146 V HA 0.303 4.423 4.120 0.001 0.000 0.282 146 V C -0.649 175.425 176.094 -0.033 0.000 1.031 146 V CA -0.893 61.403 62.300 -0.007 0.000 0.881 146 V CB 1.468 33.285 31.823 -0.010 0.000 0.982 146 V HN 0.002 nan 8.190 nan 0.000 0.451 147 D N 3.967 124.343 120.400 -0.039 0.000 2.359 147 D HA 0.361 5.001 4.640 0.001 0.000 0.230 147 D C -0.453 175.667 176.300 -0.299 0.000 1.118 147 D CA -0.065 53.845 54.000 -0.150 0.000 0.844 147 D CB 1.619 42.377 40.800 -0.070 0.000 1.059 147 D HN 0.278 nan 8.370 nan 0.000 0.493 148 V N 5.017 124.737 119.914 -0.322 0.000 2.432 148 V HA 0.233 4.353 4.120 0.001 0.000 0.275 148 V C -0.237 175.586 176.094 -0.453 0.000 1.043 148 V CA -0.539 61.602 62.300 -0.264 0.000 0.925 148 V CB 0.945 32.695 31.823 -0.121 0.000 0.985 148 V HN 0.501 nan 8.190 nan 0.000 0.466 149 H N 3.081 122.160 119.070 0.015 0.000 2.673 149 H HA 0.716 5.272 4.556 0.001 0.000 0.293 149 H C 0.170 175.509 175.328 0.019 0.000 1.065 149 H CA 0.027 56.086 56.048 0.018 0.000 1.236 149 H CB 1.117 30.892 29.762 0.023 0.000 1.389 149 H HN 0.845 nan 8.280 nan 0.000 0.481 150 A N 2.591 125.453 122.820 0.069 0.000 2.324 150 A HA 0.724 5.045 4.320 0.001 0.000 0.330 150 A C -0.428 177.184 177.584 0.046 0.000 1.165 150 A CA -0.705 51.358 52.037 0.044 0.000 0.813 150 A CB 0.953 19.957 19.000 0.007 0.000 1.197 150 A HN 0.576 nan 8.150 nan 0.000 0.484 151 S N 0.164 115.891 115.700 0.044 0.000 2.521 151 S HA 0.792 5.262 4.470 0.001 0.000 0.295 151 S C -0.026 174.591 174.600 0.027 0.000 1.098 151 S CA -0.300 57.921 58.200 0.035 0.000 0.999 151 S CB 1.923 65.147 63.200 0.039 0.000 1.034 151 S HN 1.301 nan 8.310 nan 0.000 0.483 152 G N 0.954 109.766 108.800 0.021 0.000 2.542 152 G HA2 0.649 4.609 3.960 0.001 0.000 0.311 152 G HA3 0.649 4.609 3.960 0.001 0.000 0.311 152 G C -1.401 173.516 174.900 0.028 0.000 1.298 152 G CA -0.606 44.506 45.100 0.020 0.000 0.973 152 G HN 0.618 nan 8.290 nan 0.000 0.487 153 V N 1.798 121.737 119.914 0.041 0.000 2.540 153 V HA 0.595 4.716 4.120 0.001 0.000 0.302 153 V C -0.925 175.215 176.094 0.076 0.000 1.035 153 V CA -0.825 61.513 62.300 0.064 0.000 0.873 153 V CB 1.908 33.777 31.823 0.076 0.000 0.992 153 V HN 0.769 nan 8.190 nan 0.000 0.428 154 D N 2.049 122.506 120.400 0.095 0.000 2.732 154 D HA 0.318 4.958 4.640 0.001 0.000 0.229 154 D C 0.161 176.578 176.300 0.194 0.000 1.152 154 D CA -0.402 53.663 54.000 0.109 0.000 0.854 154 D CB 3.509 44.335 40.800 0.045 0.000 1.590 154 D HN 0.298 nan 8.370 nan 0.000 0.468 155 V N 2.300 122.329 119.914 0.192 0.000 2.871 155 V HA -0.053 4.067 4.120 0.001 0.000 0.256 155 V C 0.310 176.555 176.094 0.253 0.000 1.082 155 V CA 1.139 63.565 62.300 0.211 0.000 1.105 155 V CB -0.074 31.858 31.823 0.181 0.000 0.713 155 V HN 0.493 nan 8.190 nan 0.000 0.473 156 D N -0.518 119.962 120.400 0.133 0.000 2.264 156 D HA 0.124 4.764 4.640 0.001 0.000 0.250 156 D C 0.803 177.027 176.300 -0.126 0.000 1.113 156 D CA -0.137 53.872 54.000 0.014 0.000 0.871 156 D CB 1.293 42.019 40.800 -0.123 0.000 1.167 156 D HN 0.156 nan 8.370 nan 0.000 0.447 157 D N 2.577 122.894 120.400 -0.138 0.000 2.084 157 D HA -0.155 4.486 4.640 0.001 0.000 0.194 157 D C 1.802 177.883 176.300 -0.364 0.000 0.990 157 D CA 0.723 54.516 54.000 -0.345 0.000 0.826 157 D CB -0.214 40.490 40.800 -0.160 0.000 0.971 157 D HN 0.352 nan 8.370 nan 0.000 0.453 158 L N 0.405 121.468 121.223 -0.266 0.000 2.046 158 L HA -0.067 4.274 4.340 0.001 0.000 0.208 158 L C 2.098 178.813 176.870 -0.258 0.000 1.077 158 L CA 1.392 56.068 54.840 -0.273 0.000 0.747 158 L CB -0.477 41.471 42.059 -0.184 0.000 0.896 158 L HN 0.014 nan 8.230 nan 0.000 0.432 159 L N -1.303 119.788 121.223 -0.219 0.000 2.072 159 L HA -0.164 4.176 4.340 0.001 0.000 0.205 159 L C 2.452 179.227 176.870 -0.159 0.000 1.079 159 L CA 0.875 55.618 54.840 -0.163 0.000 0.752 159 L CB -0.495 41.480 42.059 -0.139 0.000 0.906 159 L HN 0.273 nan 8.230 nan 0.000 0.436 160 I N -0.507 119.940 120.570 -0.205 0.000 2.394 160 I HA -0.238 3.933 4.170 0.001 0.000 0.251 160 I C 2.484 178.471 176.117 -0.215 0.000 1.136 160 I CA 1.297 62.481 61.300 -0.193 0.000 1.425 160 I CB -0.089 37.773 38.000 -0.229 0.000 1.079 160 I HN 0.087 nan 8.210 nan 0.000 0.425 161 S N 0.191 115.694 115.700 -0.329 0.000 2.383 161 S HA -0.106 4.364 4.470 0.001 0.000 0.227 161 S C 1.965 176.465 174.600 -0.165 0.000 1.026 161 S CA 1.300 59.253 58.200 -0.410 0.000 0.981 161 S CB -0.416 62.193 63.200 -0.985 0.000 0.818 161 S HN 0.421 nan 8.310 nan 0.000 0.472 162 L N 1.110 122.258 121.223 -0.126 0.000 2.093 162 L HA -0.081 4.260 4.340 0.001 0.000 0.208 162 L C 2.796 179.663 176.870 -0.006 0.000 1.085 162 L CA 1.019 55.871 54.840 0.021 0.000 0.755 162 L CB -0.697 41.357 42.059 -0.009 0.000 0.904 162 L HN 0.318 nan 8.230 nan 0.000 0.435 163 A N 0.320 123.111 122.820 -0.048 0.000 1.883 163 A HA -0.207 4.114 4.320 0.001 0.000 0.217 163 A C 2.241 179.796 177.584 -0.048 0.000 1.186 163 A CA 1.647 53.656 52.037 -0.047 0.000 0.624 163 A CB -0.770 18.200 19.000 -0.051 0.000 0.822 163 A HN 0.350 nan 8.150 nan 0.000 0.444 164 L N -1.166 120.030 121.223 -0.044 0.000 2.046 164 L HA -0.125 4.216 4.340 0.001 0.000 0.208 164 L C 2.510 179.334 176.870 -0.077 0.000 1.077 164 L CA 1.157 55.969 54.840 -0.046 0.000 0.747 164 L CB -0.386 41.658 42.059 -0.023 0.000 0.896 164 L HN 0.310 nan 8.230 nan 0.000 0.432 165 V N -0.253 119.650 119.914 -0.019 0.000 2.591 165 V HA -0.077 4.043 4.120 0.001 0.000 0.249 165 V C 2.349 178.346 176.094 -0.161 0.000 1.053 165 V CA 1.750 63.984 62.300 -0.110 0.000 1.068 165 V CB -0.161 31.641 31.823 -0.035 0.000 0.689 165 V HN 0.508 nan 8.190 nan 0.000 0.462 166 G N -0.554 108.192 108.800 -0.089 0.000 2.418 166 G HA2 -0.225 3.735 3.960 0.001 0.000 0.217 166 G HA3 -0.225 3.735 3.960 0.001 0.000 0.217 166 G C 1.775 176.607 174.900 -0.115 0.000 1.158 166 G CA 1.016 46.063 45.100 -0.087 0.000 0.771 166 G HN 0.662 nan 8.290 nan 0.000 0.545 167 A N 1.238 123.986 122.820 -0.119 0.000 1.865 167 A HA -0.121 4.199 4.320 0.001 0.000 0.217 167 A C 2.120 179.583 177.584 -0.201 0.000 1.191 167 A CA 2.208 54.170 52.037 -0.125 0.000 0.623 167 A CB -0.595 18.345 19.000 -0.100 0.000 0.826 167 A HN 0.293 nan 8.150 nan 0.000 0.444 168 D N 0.023 120.207 120.400 -0.360 0.000 2.103 168 D HA -0.158 4.482 4.640 0.001 0.000 0.190 168 D C 1.983 177.945 176.300 -0.564 0.000 0.997 168 D CA 1.457 55.011 54.000 -0.743 0.000 0.833 168 D CB -0.478 39.410 40.800 -1.519 0.000 0.961 168 D HN 0.447 nan 8.370 nan 0.000 0.447 169 L N 0.372 121.366 121.223 -0.381 0.000 2.083 169 L HA -0.175 4.166 4.340 0.001 0.000 0.209 169 L C 2.355 179.196 176.870 -0.048 0.000 1.083 169 L CA 1.109 55.879 54.840 -0.116 0.000 0.752 169 L CB -0.327 41.678 42.059 -0.090 0.000 0.899 169 L HN 0.014 nan 8.230 nan 0.000 0.433 170 Q N -0.015 119.745 119.800 -0.066 0.000 2.482 170 Q HA -0.007 4.334 4.340 0.001 0.000 0.209 170 Q C -0.004 175.992 176.000 -0.007 0.000 0.961 170 Q CA -0.017 55.773 55.803 -0.023 0.000 0.945 170 Q CB 0.232 28.953 28.738 -0.029 0.000 1.012 170 Q HN 0.296 nan 8.270 nan 0.000 0.515 171 R N 0.700 121.190 120.500 -0.017 0.000 3.423 171 R HA -0.133 4.207 4.340 0.001 0.000 0.271 171 R C -0.763 175.534 176.300 -0.005 0.000 1.093 171 R CA 0.215 56.320 56.100 0.009 0.000 0.730 171 R CB -1.412 28.914 30.300 0.043 0.000 1.190 171 R HN 0.270 nan 8.270 nan 0.000 0.437 172 Q N 1.312 121.094 119.800 -0.030 0.000 2.299 172 Q HA 0.329 4.670 4.340 0.001 0.000 0.246 172 Q C 0.532 176.521 176.000 -0.019 0.000 0.935 172 Q CA 0.234 56.020 55.803 -0.028 0.000 0.887 172 Q CB 1.294 30.008 28.738 -0.040 0.000 1.223 172 Q HN 0.191 nan 8.270 nan 0.000 0.439 176 L N 3.859 125.092 121.223 0.016 0.000 2.343 176 L HA 0.640 4.980 4.340 0.001 0.000 0.278 176 L C -0.823 176.066 176.870 0.032 0.000 0.996 176 L CA -0.803 54.046 54.840 0.015 0.000 0.831 176 L CB 1.446 43.504 42.059 -0.003 0.000 1.232 176 L HN 0.436 nan 8.230 nan 0.000 0.413 177 L N 2.992 124.242 121.223 0.045 0.000 2.322 177 L HA 0.421 4.762 4.340 0.001 0.000 0.281 177 L C -0.086 176.856 176.870 0.120 0.000 1.014 177 L CA -0.570 54.310 54.840 0.068 0.000 0.815 177 L CB 1.667 43.754 42.059 0.047 0.000 1.247 177 L HN 0.576 nan 8.230 nan 0.000 0.421 178 H N 4.864 123.937 119.070 0.005 0.000 2.787 178 H HA 0.352 4.908 4.556 0.001 0.000 0.275 178 H C -0.848 174.491 175.328 0.018 0.000 1.183 178 H CA -0.398 55.653 56.048 0.004 0.000 1.290 178 H CB 0.630 30.385 29.762 -0.011 0.000 1.438 178 H HN 0.779 nan 8.280 nan 0.000 0.487 179 Q N 2.713 122.534 119.800 0.035 0.000 2.841 179 Q HA 0.109 4.449 4.340 0.001 0.000 0.309 179 Q C -1.730 174.306 176.000 0.059 0.000 0.868 179 Q CA -1.151 54.629 55.803 -0.039 0.000 0.760 179 Q CB 0.731 29.461 28.738 -0.013 0.000 1.454 179 Q HN 0.357 nan 8.270 nan 0.000 0.449 180 D N -0.020 120.418 120.400 0.064 0.000 2.358 180 D HA 0.183 4.824 4.640 0.001 0.000 0.258 180 D C 0.959 177.331 176.300 0.121 0.000 1.223 180 D CA 0.974 55.052 54.000 0.131 0.000 0.886 180 D CB 1.276 42.164 40.800 0.148 0.000 1.120 180 D HN 0.709 nan 8.370 nan 0.000 0.482 181 G N 3.279 112.189 108.800 0.182 0.000 2.535 181 G HA2 -0.136 3.825 3.960 0.001 0.000 0.218 181 G HA3 -0.136 3.825 3.960 0.001 0.000 0.218 181 G C 1.382 176.302 174.900 0.034 0.000 1.122 181 G CA 0.212 45.428 45.100 0.193 0.000 0.769 181 G HN 0.589 nan 8.290 nan 0.000 0.549 182 L N -0.001 121.155 121.223 -0.112 0.000 2.607 182 L HA 0.381 4.721 4.340 0.001 0.000 0.228 182 L C 1.768 178.717 176.870 0.131 0.000 1.123 182 L CA -0.296 54.441 54.840 -0.172 0.000 0.890 182 L CB 0.014 41.631 42.059 -0.735 0.000 1.103 182 L HN 0.228 nan 8.230 nan 0.000 0.468 183 A N -0.164 122.721 122.820 0.110 0.000 2.257 183 A HA 0.352 4.672 4.320 0.001 0.000 0.290 183 A C 0.099 177.739 177.584 0.093 0.000 1.201 183 A CA -0.550 51.557 52.037 0.116 0.000 0.863 183 A CB 0.193 19.250 19.000 0.095 0.000 1.256 183 A HN 0.159 nan 8.150 nan 0.000 0.506 184 N N 0.094 118.842 118.700 0.081 0.000 2.513 184 N HA 0.331 5.071 4.740 0.001 0.000 0.268 184 N C -0.920 174.633 175.510 0.072 0.000 1.180 184 N CA 0.397 53.511 53.050 0.107 0.000 0.948 184 N CB 0.402 38.941 38.487 0.088 0.000 1.083 184 N HN 0.450 nan 8.380 nan 0.000 0.455 185 L N 1.952 123.216 121.223 0.067 0.000 2.317 185 L HA 0.339 4.679 4.340 0.001 0.000 0.281 185 L C -0.022 176.885 176.870 0.062 0.000 1.024 185 L CA -0.945 53.855 54.840 -0.066 0.000 0.810 185 L CB 1.311 43.086 42.059 -0.474 0.000 1.240 185 L HN 0.188 nan 8.230 nan 0.000 0.427 186 L N 4.829 126.078 121.223 0.044 0.000 2.598 186 L HA 0.326 4.666 4.340 0.001 0.000 0.241 186 L C -0.344 176.567 176.870 0.068 0.000 1.244 186 L CA 0.151 55.035 54.840 0.074 0.000 1.198 186 L CB 0.243 42.333 42.059 0.051 0.000 1.448 186 L HN 0.222 nan 8.230 nan 0.000 0.406 187 V N -0.199 119.779 119.914 0.105 0.000 2.623 187 V HA 0.393 4.514 4.120 0.001 0.000 0.304 187 V C -0.296 175.918 176.094 0.199 0.000 1.054 187 V CA -1.166 61.194 62.300 0.100 0.000 0.882 187 V CB 2.403 34.233 31.823 0.011 0.000 1.002 187 V HN 0.262 nan 8.190 nan 0.000 0.424 188 D N 5.088 125.571 120.400 0.138 0.000 2.372 188 D HA 0.281 4.922 4.640 0.001 0.000 0.243 188 D C -2.349 174.047 176.300 0.160 0.000 1.121 188 D CA -1.012 53.065 54.000 0.128 0.000 0.898 188 D CB 1.125 41.967 40.800 0.069 0.000 1.202 188 D HN 0.284 nan 8.370 nan 0.000 0.428 189 P HA -0.039 nan 4.420 nan 0.000 0.264 189 P C -0.211 177.154 177.300 0.108 0.000 1.183 189 P CA -0.102 63.076 63.100 0.131 0.000 0.763 189 P CB 0.410 32.142 31.700 0.053 0.000 0.807 190 V N -0.354 119.634 119.914 0.124 0.000 2.975 190 V HA 0.384 4.505 4.120 0.001 0.000 0.318 190 V C 0.959 177.110 176.094 0.096 0.000 1.077 190 V CA -0.491 61.873 62.300 0.108 0.000 1.000 190 V CB 1.613 33.507 31.823 0.119 0.000 1.066 190 V HN 0.304 nan 8.190 nan 0.000 0.452 191 D N 0.823 121.281 120.400 0.097 0.000 2.144 191 D HA 0.019 4.659 4.640 0.001 0.000 0.200 191 D C 0.456 176.840 176.300 0.140 0.000 0.978 191 D CA 1.600 55.666 54.000 0.110 0.000 0.833 191 D CB 0.369 41.235 40.800 0.110 0.000 0.961 191 D HN 0.450 nan 8.370 nan 0.000 0.470 192 V N 1.022 121.015 119.914 0.132 0.000 2.733 192 V HA 0.238 4.358 4.120 0.001 0.000 0.306 192 V C -0.186 175.977 176.094 0.116 0.000 1.084 192 V CA -0.883 61.511 62.300 0.158 0.000 0.905 192 V CB 2.828 34.763 31.823 0.187 0.000 1.010 192 V HN -0.288 nan 8.190 nan 0.000 0.424 193 V N 5.957 125.921 119.914 0.083 0.000 2.427 193 V HA 0.585 4.706 4.120 0.001 0.000 0.286 193 V C -0.111 175.965 176.094 -0.031 0.000 1.034 193 V CA -0.403 61.914 62.300 0.028 0.000 0.893 193 V CB 1.554 33.385 31.823 0.013 0.000 0.982 193 V HN 0.803 nan 8.190 nan 0.000 0.452 194 I N 1.801 122.372 120.570 0.001 0.000 2.545 194 I HA 0.926 5.096 4.170 0.001 0.000 0.292 194 I C -0.622 175.522 176.117 0.045 0.000 1.040 194 I CA -0.210 61.092 61.300 0.003 0.000 1.068 194 I CB 2.274 40.281 38.000 0.011 0.000 1.251 194 I HN 0.554 nan 8.210 nan 0.000 0.424 195 S N 3.079 118.848 115.700 0.114 0.000 2.543 195 S HA 0.261 4.732 4.470 0.001 0.000 0.274 195 S C -1.839 172.875 174.600 0.191 0.000 1.149 195 S CA -0.553 57.744 58.200 0.162 0.000 0.866 195 S CB 1.839 65.183 63.200 0.239 0.000 1.111 195 S HN 0.842 nan 8.310 nan 0.000 0.457 196 D N 3.645 124.095 120.400 0.083 0.000 2.428 196 D HA 0.329 4.969 4.640 0.001 0.000 0.221 196 D C -0.250 176.043 176.300 -0.011 0.000 1.123 196 D CA -0.152 53.885 54.000 0.062 0.000 0.869 196 D CB 0.169 40.992 40.800 0.038 0.000 1.032 196 D HN 0.504 nan 8.370 nan 0.000 0.506 197 L N 5.121 126.340 121.223 -0.007 0.000 2.397 197 L HA 0.308 4.649 4.340 0.001 0.000 0.271 197 L C -1.655 175.146 176.870 -0.114 0.000 1.148 197 L CA -1.554 53.220 54.840 -0.109 0.000 0.825 197 L CB 0.851 42.871 42.059 -0.064 0.000 1.117 197 L HN 0.275 nan 8.230 nan 0.000 0.456 198 P HA 0.141 nan 4.420 nan 0.000 0.275 198 P C -0.916 176.374 177.300 -0.015 0.000 1.227 198 P CA -0.219 62.838 63.100 -0.071 0.000 0.781 198 P CB 1.441 33.127 31.700 -0.023 0.000 0.906 199 V N 2.733 122.584 119.914 -0.105 0.000 2.444 199 V HA 0.787 4.908 4.120 0.001 0.000 0.294 199 V C 0.702 176.683 176.094 -0.188 0.000 1.022 199 V CA 0.525 62.680 62.300 -0.241 0.000 0.850 199 V CB 0.836 32.390 31.823 -0.449 0.000 0.992 199 V HN 1.107 nan 8.190 nan 0.000 0.426 200 G N 4.135 112.879 108.800 -0.092 0.000 2.302 200 G HA2 0.087 4.047 3.960 0.001 0.000 0.264 200 G HA3 0.087 4.047 3.960 0.001 0.000 0.264 200 G C -1.767 173.059 174.900 -0.124 0.000 1.335 200 G CA -0.796 44.166 45.100 -0.231 0.000 0.982 200 G HN 0.331 nan 8.290 nan 0.000 0.473 201 Y N -0.016 120.341 120.300 0.095 0.000 2.304 201 Y HA 0.569 5.120 4.550 0.001 0.000 0.328 201 Y C 0.200 176.155 175.900 0.090 0.000 1.123 201 Y CA -0.415 57.765 58.100 0.133 0.000 1.218 201 Y CB 1.197 39.721 38.460 0.106 0.000 1.207 201 Y HN 0.555 nan 8.280 nan 0.000 0.495 202 Y N 6.684 127.059 120.300 0.125 0.000 2.365 202 Y HA 0.282 4.832 4.550 0.001 0.000 0.340 202 Y C -1.695 174.116 175.900 -0.148 0.000 1.016 202 Y CA -3.354 54.737 58.100 -0.014 0.000 1.196 202 Y CB 1.159 39.581 38.460 -0.063 0.000 1.167 202 Y HN 0.415 nan 8.280 nan 0.000 0.509 203 P HA -0.055 nan 4.420 nan 0.000 0.231 203 P C -0.224 176.708 177.300 -0.613 0.000 1.168 203 P CA 0.743 63.419 63.100 -0.707 0.000 0.779 203 P CB 0.383 31.824 31.700 -0.433 0.000 0.844 204 D N 0.868 120.677 120.400 -0.984 0.000 2.468 204 D HA 0.042 4.683 4.640 0.001 0.000 0.218 204 D C 0.418 176.569 176.300 -0.249 0.000 1.155 204 D CA -0.136 53.528 54.000 -0.559 0.000 0.924 204 D CB 0.158 40.638 40.800 -0.532 0.000 1.029 204 D HN -0.193 nan 8.370 nan 0.000 0.515 205 D N 2.291 122.652 120.400 -0.064 0.000 2.183 205 D HA -0.117 4.523 4.640 0.001 0.000 0.203 205 D C 1.537 177.875 176.300 0.063 0.000 0.969 205 D CA 0.690 54.719 54.000 0.048 0.000 0.842 205 D CB 0.496 41.330 40.800 0.056 0.000 0.957 205 D HN 0.477 nan 8.370 nan 0.000 0.484 206 E N 0.698 120.922 120.200 0.040 0.000 2.028 206 E HA -0.143 4.208 4.350 0.001 0.000 0.191 206 E C 1.869 178.527 176.600 0.098 0.000 0.988 206 E CA 0.641 57.072 56.400 0.051 0.000 0.799 206 E CB -0.552 29.164 29.700 0.028 0.000 0.755 206 E HN 0.211 nan 8.360 nan 0.000 0.447 207 N N 0.956 119.739 118.700 0.138 0.000 2.166 207 N HA -0.135 4.605 4.740 0.001 0.000 0.186 207 N C 1.624 177.354 175.510 0.366 0.000 1.019 207 N CA 1.546 54.739 53.050 0.238 0.000 0.856 207 N CB -0.200 38.482 38.487 0.326 0.000 0.993 207 N HN 0.133 nan 8.380 nan 0.000 0.426 208 A N 0.582 123.643 122.820 0.401 0.000 1.986 208 A HA -0.185 4.136 4.320 0.001 0.000 0.220 208 A C 2.012 179.778 177.584 0.303 0.000 1.171 208 A CA 1.494 53.762 52.037 0.385 0.000 0.640 208 A CB -0.504 18.664 19.000 0.280 0.000 0.811 208 A HN 0.397 nan 8.150 nan 0.000 0.451 209 K N -0.458 120.049 120.400 0.178 0.000 2.280 209 K HA -0.108 4.213 4.320 0.001 0.000 0.202 209 K C 1.815 178.453 176.600 0.063 0.000 1.047 209 K CA 1.534 57.880 56.287 0.098 0.000 0.942 209 K CB -0.349 32.184 32.500 0.055 0.000 0.739 209 K HN 0.756 nan 8.250 nan 0.000 0.457 210 T N -1.465 113.113 114.554 0.041 0.000 3.160 210 T HA 0.023 4.374 4.350 0.001 0.000 0.257 210 T C 0.282 174.789 174.700 -0.322 0.000 1.147 210 T CA 0.094 62.102 62.100 -0.153 0.000 1.064 210 T CB -0.210 68.508 68.868 -0.250 0.000 0.949 210 T HN -0.129 nan 8.240 nan 0.000 0.526 211 F N 1.062 120.985 119.950 -0.045 0.000 2.469 211 F HA 0.488 5.016 4.527 0.001 0.000 0.332 211 F C 1.359 177.111 175.800 -0.080 0.000 1.103 211 F CA -1.271 56.678 58.000 -0.085 0.000 0.979 211 F CB 1.767 40.682 39.000 -0.142 0.000 1.137 211 F HN -0.072 nan 8.300 nan 0.000 0.463 212 E N 1.833 122.078 120.200 0.075 0.000 2.153 212 E HA -0.145 4.206 4.350 0.001 0.000 0.194 212 E C 1.466 178.057 176.600 -0.014 0.000 0.988 212 E CA 1.103 57.528 56.400 0.041 0.000 0.811 212 E CB 0.011 29.775 29.700 0.106 0.000 0.746 212 E HN 0.569 nan 8.360 nan 0.000 0.466 213 L N 0.800 121.969 121.223 -0.090 0.000 2.627 213 L HA 0.073 4.413 4.340 0.001 0.000 0.232 213 L C 0.879 177.707 176.870 -0.070 0.000 1.150 213 L CA -0.718 54.051 54.840 -0.117 0.000 0.917 213 L CB 0.020 41.937 42.059 -0.237 0.000 1.104 213 L HN 0.154 nan 8.230 nan 0.000 0.445 214 C N 1.664 120.954 119.300 -0.017 0.000 2.563 214 C HA 0.018 4.478 4.460 0.001 0.000 0.411 214 C C 1.336 176.281 174.990 -0.076 0.000 1.386 214 C CA -0.249 58.757 59.018 -0.020 0.000 1.703 214 C CB -0.253 27.511 27.740 0.040 0.000 2.596 214 C HN 0.409 nan 8.230 nan 0.000 0.605 215 R N 3.639 124.061 120.500 -0.130 0.000 2.390 215 R HA 0.369 4.710 4.340 0.001 0.000 0.291 215 R C 1.314 177.565 176.300 -0.082 0.000 1.070 215 R CA 0.532 56.540 56.100 -0.153 0.000 1.014 215 R CB 0.667 30.812 30.300 -0.257 0.000 1.007 215 R HN 0.938 nan 8.270 nan 0.000 0.466 216 E N 3.050 123.211 120.200 -0.065 0.000 2.077 216 E HA -0.128 4.222 4.350 0.001 0.000 0.193 216 E C 0.244 176.813 176.600 -0.052 0.000 0.989 216 E CA 1.255 57.629 56.400 -0.044 0.000 0.800 216 E CB -0.086 29.594 29.700 -0.032 0.000 0.746 216 E HN 0.535 nan 8.360 nan 0.000 0.452 217 E N -0.645 119.517 120.200 -0.064 0.000 2.171 217 E HA 0.509 4.860 4.350 0.001 0.000 0.271 217 E C 0.534 177.072 176.600 -0.103 0.000 0.916 217 E CA 0.028 56.384 56.400 -0.074 0.000 0.774 217 E CB 1.203 30.869 29.700 -0.057 0.000 1.128 217 E HN 0.673 nan 8.360 nan 0.000 0.403 218 G N 2.762 111.471 108.800 -0.151 0.000 2.693 218 G HA2 -0.216 3.744 3.960 0.001 0.000 0.226 218 G HA3 -0.216 3.744 3.960 0.001 0.000 0.226 218 G C -0.535 174.231 174.900 -0.223 0.000 1.354 218 G CA -0.697 44.247 45.100 -0.260 0.000 0.873 218 G HN 0.619 nan 8.290 nan 0.000 0.562 219 H N 0.375 119.359 119.070 -0.143 0.000 2.732 219 H HA 0.486 5.042 4.556 0.001 0.000 0.351 219 H C 1.179 176.543 175.328 0.061 0.000 1.090 219 H CA 0.563 56.578 56.048 -0.055 0.000 1.431 219 H CB 0.745 30.440 29.762 -0.112 0.000 1.447 219 H HN 0.571 nan 8.280 nan 0.000 0.582 220 S N 1.951 117.765 115.700 0.190 0.000 2.624 220 S HA 0.209 4.680 4.470 0.001 0.000 0.263 220 S C -0.050 174.653 174.600 0.171 0.000 1.287 220 S CA -0.554 57.641 58.200 -0.009 0.000 0.990 220 S CB 0.306 63.492 63.200 -0.025 0.000 0.950 220 S HN 0.264 nan 8.310 nan 0.000 0.561 221 F N 1.247 121.074 119.950 -0.204 0.000 2.424 221 F HA 0.413 4.941 4.527 0.001 0.000 0.356 221 F C 1.242 176.798 175.800 -0.407 0.000 1.110 221 F CA -1.869 55.842 58.000 -0.482 0.000 1.161 221 F CB -0.295 37.952 39.000 -1.255 0.000 1.115 221 F HN 0.707 nan 8.300 nan 0.000 0.507 222 A N 3.963 126.802 122.820 0.031 0.000 1.902 222 A HA -0.204 4.116 4.320 0.001 0.000 0.217 222 A C 2.219 179.863 177.584 0.101 0.000 1.181 222 A CA 1.842 53.910 52.037 0.052 0.000 0.623 222 A CB -1.125 18.027 19.000 0.254 0.000 0.818 222 A HN 0.847 nan 8.150 nan 0.000 0.443 223 H N -2.437 116.684 119.070 0.085 0.000 2.387 223 H HA -0.091 4.466 4.556 0.001 0.000 0.299 223 H C 1.765 177.220 175.328 0.211 0.000 1.090 223 H CA 1.388 57.499 56.048 0.106 0.000 1.332 223 H CB -0.849 28.918 29.762 0.008 0.000 1.386 223 H HN 0.421 nan 8.280 nan 0.000 0.516 224 F N 1.467 121.207 119.950 -0.350 0.000 2.113 224 F HA -0.006 4.521 4.527 0.001 0.000 0.297 224 F C 2.844 178.436 175.800 -0.347 0.000 1.103 224 F CA 0.364 58.206 58.000 -0.264 0.000 1.248 224 F CB -0.914 37.940 39.000 -0.243 0.000 0.999 224 F HN 0.077 nan 8.300 nan 0.000 0.475 225 L N -1.817 119.244 121.223 -0.270 0.000 2.131 225 L HA -0.225 4.115 4.340 0.001 0.000 0.210 225 L C 2.450 178.967 176.870 -0.589 0.000 1.092 225 L CA 1.082 55.517 54.840 -0.675 0.000 0.759 225 L CB -0.866 40.493 42.059 -1.167 0.000 0.903 225 L HN 0.016 nan 8.230 nan 0.000 0.435 226 F N 0.319 120.076 119.950 -0.322 0.000 2.216 226 F HA -0.194 4.333 4.527 0.001 0.000 0.300 226 F C 2.340 178.024 175.800 -0.193 0.000 1.085 226 F CA 1.306 59.184 58.000 -0.204 0.000 1.326 226 F CB -0.400 38.502 39.000 -0.164 0.000 1.027 226 F HN -0.052 nan 8.300 nan 0.000 0.497 227 I N -0.349 120.120 120.570 -0.169 0.000 2.202 227 I HA -0.280 3.891 4.170 0.001 0.000 0.242 227 I C 2.507 178.690 176.117 0.110 0.000 1.091 227 I CA 1.654 62.843 61.300 -0.185 0.000 1.368 227 I CB -0.472 37.408 38.000 -0.199 0.000 1.058 227 I HN 0.149 nan 8.210 nan 0.000 0.410 228 E N 0.716 120.885 120.200 -0.051 0.000 2.072 228 E HA -0.317 4.034 4.350 0.001 0.000 0.191 228 E C 2.180 178.936 176.600 0.261 0.000 0.985 228 E CA 1.328 57.732 56.400 0.007 0.000 0.801 228 E CB 0.019 29.517 29.700 -0.338 0.000 0.750 228 E HN 0.331 nan 8.360 nan 0.000 0.452 229 Q N 0.740 120.702 119.800 0.270 0.000 2.061 229 Q HA -0.058 4.282 4.340 0.001 0.000 0.204 229 Q C 0.970 177.238 176.000 0.447 0.000 0.984 229 Q CA 1.596 57.637 55.803 0.397 0.000 0.846 229 Q CB -0.838 28.052 28.738 0.253 0.000 0.902 229 Q HN 0.290 nan 8.270 nan 0.000 0.421 233 Y N 1.763 122.130 120.300 0.112 0.000 2.470 233 Y HA 0.397 4.948 4.550 0.001 0.000 0.284 233 Y C -0.202 175.747 175.900 0.081 0.000 1.188 233 Y CA 0.463 58.618 58.100 0.092 0.000 1.269 233 Y CB 1.231 39.756 38.460 0.109 0.000 1.094 233 Y HN -0.076 nan 8.280 nan 0.000 0.518 234 T N 1.122 115.769 114.554 0.155 0.000 2.837 234 T HA 0.236 4.586 4.350 0.001 0.000 0.285 234 T C 0.049 174.773 174.700 0.041 0.000 0.984 234 T CA -0.936 61.223 62.100 0.098 0.000 1.049 234 T CB 0.926 69.839 68.868 0.074 0.000 0.947 234 T HN 0.036 nan 8.240 nan 0.000 0.472 235 K N 3.080 123.501 120.400 0.036 0.000 2.380 235 K HA 0.128 4.449 4.320 0.001 0.000 0.267 235 K C -2.413 174.175 176.600 -0.021 0.000 0.990 235 K CA -1.261 55.031 56.287 0.009 0.000 0.946 235 K CB -0.066 32.445 32.500 0.020 0.000 0.937 235 K HN 0.290 nan 8.250 nan 0.000 0.491 236 P HA -0.126 nan 4.420 nan 0.000 0.260 236 P C 0.557 177.821 177.300 -0.059 0.000 1.172 236 P CA 1.198 64.269 63.100 -0.047 0.000 0.760 236 P CB 0.378 32.057 31.700 -0.035 0.000 0.773 237 G N 2.092 110.828 108.800 -0.107 0.000 2.205 237 G HA2 -0.197 3.764 3.960 0.001 0.000 0.261 237 G HA3 -0.197 3.764 3.960 0.001 0.000 0.261 237 G C 0.694 175.454 174.900 -0.233 0.000 0.980 237 G CA -0.065 44.946 45.100 -0.148 0.000 0.632 237 G HN 0.883 nan 8.290 nan 0.000 0.533 238 G N -0.992 107.712 108.800 -0.160 0.000 2.651 238 G HA2 0.524 4.484 3.960 0.001 0.000 0.260 238 G HA3 0.524 4.484 3.960 0.001 0.000 0.260 238 G C -0.421 174.300 174.900 -0.299 0.000 1.216 238 G CA -0.356 44.681 45.100 -0.105 0.000 0.913 238 G HN 0.357 nan 8.290 nan 0.000 0.535 239 Y N -1.558 118.717 120.300 -0.041 0.000 2.509 239 Y HA 0.622 5.173 4.550 0.001 0.000 0.341 239 Y C -0.047 175.733 175.900 -0.200 0.000 1.038 239 Y CA -0.679 57.330 58.100 -0.153 0.000 1.089 239 Y CB 2.388 40.753 38.460 -0.158 0.000 1.241 239 Y HN 0.255 nan 8.280 nan 0.000 0.468 240 L N 2.474 123.543 121.223 -0.256 0.000 2.408 240 L HA 0.543 4.884 4.340 0.001 0.000 0.268 240 L C -1.541 174.913 176.870 -0.693 0.000 0.986 240 L CA -0.408 54.189 54.840 -0.406 0.000 0.820 240 L CB 1.515 43.349 42.059 -0.376 0.000 1.303 240 L HN 0.400 nan 8.230 nan 0.000 0.411 241 F N 2.877 122.578 119.950 -0.414 0.000 2.500 241 F HA 0.585 5.113 4.527 0.001 0.000 0.349 241 F C -0.709 174.917 175.800 -0.290 0.000 1.127 241 F CA -0.349 57.515 58.000 -0.226 0.000 0.998 241 F CB 1.056 39.987 39.000 -0.115 0.000 1.237 241 F HN 0.114 nan 8.300 nan 0.000 0.439 242 F N 3.429 123.518 119.950 0.233 0.000 2.458 242 F HA 0.564 5.092 4.527 0.001 0.000 0.336 242 F C -0.249 175.650 175.800 0.166 0.000 1.114 242 F CA -1.213 56.894 58.000 0.179 0.000 0.987 242 F CB 1.514 40.615 39.000 0.169 0.000 1.130 242 F HN 0.146 nan 8.300 nan 0.000 0.458 243 L N 4.940 126.357 121.223 0.323 0.000 2.265 243 L HA 0.698 5.038 4.340 0.001 0.000 0.288 243 L C -0.411 176.539 176.870 0.134 0.000 1.058 243 L CA -0.778 54.187 54.840 0.209 0.000 0.809 243 L CB 0.717 42.875 42.059 0.165 0.000 1.179 243 L HN 0.472 nan 8.230 nan 0.000 0.429 244 V N 1.691 121.654 119.914 0.082 0.000 3.049 244 V HA 0.661 4.782 4.120 0.001 0.000 0.309 244 V C -2.735 173.276 176.094 -0.137 0.000 1.148 244 V CA -2.639 59.633 62.300 -0.047 0.000 0.990 244 V CB 1.908 33.693 31.823 -0.064 0.000 1.039 244 V HN 0.402 nan 8.190 nan 0.000 0.430 245 P HA 0.195 nan 4.420 nan 0.000 0.268 245 P C 0.080 177.219 177.300 -0.269 0.000 1.204 245 P CA 0.375 63.311 63.100 -0.274 0.000 0.768 245 P CB 0.690 32.206 31.700 -0.306 0.000 0.842 246 D N 2.446 122.749 120.400 -0.160 0.000 2.218 246 D HA -0.079 4.562 4.640 0.001 0.000 0.204 246 D C 0.932 177.183 176.300 -0.082 0.000 0.976 246 D CA 0.705 54.696 54.000 -0.014 0.000 0.853 246 D CB -0.005 40.822 40.800 0.045 0.000 0.939 246 D HN 0.467 nan 8.370 nan 0.000 0.481 250 G N 0.855 109.680 108.800 0.041 0.000 3.141 250 G HA2 0.267 4.228 3.960 0.001 0.000 0.218 250 G HA3 0.267 4.228 3.960 0.001 0.000 0.218 250 G C 0.514 175.470 174.900 0.093 0.000 1.170 250 G CA 0.779 45.927 45.100 0.080 0.000 0.769 250 G HN 0.266 nan 8.290 nan 0.000 0.546 251 T N -1.620 113.003 114.554 0.116 0.000 2.913 251 T HA 0.384 4.735 4.350 0.001 0.000 0.287 251 T C 1.770 176.596 174.700 0.210 0.000 1.008 251 T CA 0.351 62.538 62.100 0.145 0.000 1.067 251 T CB 1.776 70.739 68.868 0.158 0.000 0.996 251 T HN 0.119 nan 8.240 nan 0.000 0.513 252 S N 1.098 116.902 115.700 0.174 0.000 2.399 252 S HA -0.148 4.323 4.470 0.001 0.000 0.231 252 S C 1.288 176.017 174.600 0.215 0.000 1.022 252 S CA 0.929 59.232 58.200 0.171 0.000 0.983 252 S CB -0.591 62.685 63.200 0.126 0.000 0.803 252 S HN 0.760 nan 8.310 nan 0.000 0.480 253 D N 0.770 121.343 120.400 0.289 0.000 2.218 253 D HA 0.001 4.642 4.640 0.001 0.000 0.204 253 D C 1.329 177.860 176.300 0.385 0.000 0.976 253 D CA 0.539 54.772 54.000 0.388 0.000 0.853 253 D CB -0.464 40.681 40.800 0.575 0.000 0.939 253 D HN 0.460 nan 8.370 nan 0.000 0.481 254 F N 1.723 121.813 119.950 0.234 0.000 2.269 254 F HA -0.118 4.409 4.527 0.001 0.000 0.301 254 F C 2.167 177.978 175.800 0.018 0.000 1.082 254 F CA 0.808 58.849 58.000 0.069 0.000 1.360 254 F CB -0.169 38.891 39.000 0.101 0.000 1.041 254 F HN -0.074 nan 8.300 nan 0.000 0.512 255 A N -0.012 122.833 122.820 0.042 0.000 1.958 255 A HA -0.261 4.060 4.320 0.001 0.000 0.221 255 A C 2.299 179.801 177.584 -0.136 0.000 1.178 255 A CA 2.228 54.251 52.037 -0.024 0.000 0.642 255 A CB -0.893 18.140 19.000 0.055 0.000 0.816 255 A HN 0.311 nan 8.150 nan 0.000 0.453 256 K N -1.182 119.134 120.400 -0.140 0.000 2.103 256 K HA -0.007 4.314 4.320 0.001 0.000 0.204 256 K C 2.071 178.511 176.600 -0.267 0.000 1.052 256 K CA 1.187 57.392 56.287 -0.138 0.000 0.945 256 K CB -0.975 31.493 32.500 -0.053 0.000 0.722 256 K HN 0.468 nan 8.250 nan 0.000 0.443 257 V N 1.487 121.041 119.914 -0.600 0.000 2.427 257 V HA -0.206 3.915 4.120 0.001 0.000 0.248 257 V C 2.262 178.058 176.094 -0.496 0.000 1.051 257 V CA 2.197 64.080 62.300 -0.696 0.000 1.048 257 V CB -0.649 30.444 31.823 -1.218 0.000 0.666 257 V HN 0.450 nan 8.190 nan 0.000 0.456 258 D N 0.461 120.456 120.400 -0.675 0.000 2.104 258 D HA -0.248 4.392 4.640 0.001 0.000 0.194 258 D C 2.230 178.458 176.300 -0.119 0.000 0.994 258 D CA 1.813 55.624 54.000 -0.315 0.000 0.830 258 D CB -0.160 40.527 40.800 -0.189 0.000 0.959 258 D HN 0.444 nan 8.370 nan 0.000 0.452 259 K N -0.832 119.507 120.400 -0.101 0.000 2.026 259 K HA -0.197 4.124 4.320 0.001 0.000 0.208 259 K C 2.191 178.775 176.600 -0.027 0.000 1.048 259 K CA 1.110 57.372 56.287 -0.043 0.000 0.929 259 K CB -0.575 31.910 32.500 -0.025 0.000 0.713 259 K HN 0.211 nan 8.250 nan 0.000 0.439 260 F N 2.025 121.900 119.950 -0.124 0.000 2.065 260 F HA -0.232 4.296 4.527 0.001 0.000 0.298 260 F C 1.855 177.615 175.800 -0.065 0.000 1.112 260 F CA 1.822 59.765 58.000 -0.095 0.000 1.212 260 F CB -0.242 38.687 39.000 -0.119 0.000 0.975 260 F HN 0.003 nan 8.300 nan 0.000 0.476 261 I N 0.273 120.803 120.570 -0.067 0.000 2.208 261 I HA -0.349 3.822 4.170 0.001 0.000 0.245 261 I C 2.276 178.300 176.117 -0.154 0.000 1.097 261 I CA 1.732 62.975 61.300 -0.094 0.000 1.363 261 I CB -0.553 37.483 38.000 0.060 0.000 1.051 261 I HN 0.116 nan 8.210 nan 0.000 0.413 262 K N 0.684 121.023 120.400 -0.100 0.000 2.283 262 K HA -0.126 4.194 4.320 0.001 0.000 0.202 262 K C 1.813 178.345 176.600 -0.113 0.000 1.048 262 K CA 0.911 57.158 56.287 -0.067 0.000 0.948 262 K CB -0.017 32.466 32.500 -0.029 0.000 0.742 262 K HN 0.294 nan 8.250 nan 0.000 0.458 263 K N 0.167 120.446 120.400 -0.202 0.000 2.459 263 K HA 0.042 4.362 4.320 0.001 0.000 0.193 263 K C 0.801 177.253 176.600 -0.246 0.000 1.030 263 K CA 0.511 56.672 56.287 -0.210 0.000 1.026 263 K CB 0.275 32.637 32.500 -0.230 0.000 0.809 263 K HN 0.149 nan 8.250 nan 0.000 0.504 264 N N -0.417 118.105 118.700 -0.297 0.000 2.118 264 N HA 0.095 4.836 4.740 0.001 0.000 0.226 264 N C 0.291 175.698 175.510 -0.171 0.000 1.305 264 N CA 0.340 53.227 53.050 -0.272 0.000 0.890 264 N CB 2.152 40.369 38.487 -0.451 0.000 1.118 264 N HN 0.208 nan 8.380 nan 0.000 0.511 265 G N 0.434 109.158 108.800 -0.126 0.000 2.403 265 G HA2 0.092 4.053 3.960 0.001 0.000 0.223 265 G HA3 0.092 4.053 3.960 0.001 0.000 0.223 265 G C -1.913 172.982 174.900 -0.008 0.000 1.287 265 G CA -0.727 44.306 45.100 -0.112 0.000 0.982 265 G HN 0.308 nan 8.290 nan 0.000 0.471 266 H N -1.314 117.745 119.070 -0.018 0.000 3.014 266 H HA 0.592 5.148 4.556 0.001 0.000 0.337 266 H C -1.275 174.091 175.328 0.063 0.000 1.320 266 H CA -0.979 55.080 56.048 0.019 0.000 1.128 266 H CB 1.217 30.991 29.762 0.020 0.000 1.862 266 H HN 0.583 nan 8.280 nan 0.000 0.536 267 I N 2.224 122.940 120.570 0.244 0.000 2.396 267 I HA -0.004 4.167 4.170 0.001 0.000 0.289 267 I C 1.127 177.443 176.117 0.331 0.000 1.056 267 I CA -0.130 61.301 61.300 0.220 0.000 1.365 267 I CB 1.104 39.207 38.000 0.172 0.000 1.407 267 I HN 0.578 nan 8.210 nan 0.000 0.509 268 E N 4.388 124.783 120.200 0.325 0.000 2.102 268 E HA 0.169 4.519 4.350 0.001 0.000 0.190 268 E C 0.792 177.514 176.600 0.203 0.000 0.971 268 E CA 0.335 56.981 56.400 0.410 0.000 0.821 268 E CB 0.492 30.510 29.700 0.531 0.000 0.777 268 E HN 0.846 nan 8.360 nan 0.000 0.460 269 G N 0.071 108.919 108.800 0.081 0.000 2.601 269 G HA2 0.565 4.526 3.960 0.001 0.000 0.291 269 G HA3 0.565 4.526 3.960 0.001 0.000 0.291 269 G C -1.510 173.354 174.900 -0.060 0.000 1.456 269 G CA -0.758 44.294 45.100 -0.080 0.000 0.804 269 G HN -0.015 nan 8.290 nan 0.000 0.499 270 I N 0.818 121.309 120.570 -0.132 0.000 2.500 270 I HA 0.395 4.566 4.170 0.001 0.000 0.286 270 I C -0.756 175.307 176.117 -0.090 0.000 1.063 270 I CA -0.509 60.709 61.300 -0.138 0.000 1.062 270 I CB 2.117 39.891 38.000 -0.377 0.000 1.223 270 I HN 0.224 nan 8.210 nan 0.000 0.435 271 I N 6.187 126.756 120.570 -0.002 0.000 2.354 271 I HA 0.312 4.482 4.170 0.001 0.000 0.286 271 I C 0.022 176.177 176.117 0.062 0.000 1.007 271 I CA -0.612 60.701 61.300 0.021 0.000 1.167 271 I CB 1.404 39.440 38.000 0.060 0.000 1.320 271 I HN 0.485 nan 8.210 nan 0.000 0.458 272 K N 7.406 127.833 120.400 0.044 0.000 2.276 272 K HA 0.493 4.814 4.320 0.001 0.000 0.285 272 K C -0.734 175.926 176.600 0.099 0.000 1.062 272 K CA -0.473 55.857 56.287 0.072 0.000 0.918 272 K CB 0.794 33.321 32.500 0.044 0.000 1.055 272 K HN 0.551 nan 8.250 nan 0.000 0.477 273 L N 5.959 127.280 121.223 0.163 0.000 2.421 273 L HA 0.378 4.719 4.340 0.001 0.000 0.263 273 L C -2.005 175.003 176.870 0.229 0.000 1.122 273 L CA -2.498 52.468 54.840 0.209 0.000 0.804 273 L CB 0.763 43.010 42.059 0.314 0.000 1.150 273 L HN 0.558 nan 8.230 nan 0.000 0.457 274 P HA 0.018 nan 4.420 nan 0.000 0.268 274 P C 0.102 177.510 177.300 0.179 0.000 1.205 274 P CA -0.110 63.052 63.100 0.103 0.000 0.771 274 P CB 0.547 32.259 31.700 0.020 0.000 0.858 275 E N 1.558 121.859 120.200 0.169 0.000 2.097 275 E HA -0.171 4.180 4.350 0.001 0.000 0.196 275 E C 1.616 178.302 176.600 0.143 0.000 1.000 275 E CA 2.201 58.730 56.400 0.214 0.000 0.804 275 E CB -1.001 28.765 29.700 0.109 0.000 0.740 275 E HN 0.616 nan 8.360 nan 0.000 0.454 276 T N -0.785 113.789 114.554 0.033 0.000 3.098 276 T HA -0.024 4.326 4.350 0.001 0.000 0.266 276 T C 1.914 176.537 174.700 -0.129 0.000 1.145 276 T CA 0.402 62.486 62.100 -0.027 0.000 1.092 276 T CB -0.272 68.576 68.868 -0.033 0.000 0.908 276 T HN 0.069 nan 8.240 nan 0.000 0.526 277 L N -0.933 120.119 121.223 -0.286 0.000 2.478 277 L HA 0.316 4.657 4.340 0.001 0.000 0.223 277 L C 0.083 176.479 176.870 -0.790 0.000 1.140 277 L CA 0.183 54.665 54.840 -0.597 0.000 0.842 277 L CB -0.204 41.341 42.059 -0.857 0.000 0.953 277 L HN 0.240 nan 8.230 nan 0.000 0.452 278 F N -0.336 119.601 119.950 -0.022 0.000 2.470 278 F HA 0.372 4.899 4.527 0.001 0.000 0.329 278 F C 1.002 176.783 175.800 -0.032 0.000 1.072 278 F CA -1.250 56.733 58.000 -0.028 0.000 0.989 278 F CB 0.694 39.678 39.000 -0.027 0.000 1.193 278 F HN -0.254 nan 8.300 nan 0.000 0.481 279 K N 0.351 120.825 120.400 0.123 0.000 2.476 279 K HA 0.270 4.590 4.320 0.001 0.000 0.263 279 K C -0.052 176.590 176.600 0.069 0.000 1.086 279 K CA -0.077 56.243 56.287 0.055 0.000 0.880 279 K CB -0.071 32.443 32.500 0.023 0.000 1.128 279 K HN 0.589 nan 8.250 nan 0.000 0.497 283 A N 2.220 124.937 122.820 -0.173 0.000 2.388 283 A HA 0.492 4.812 4.320 0.001 0.000 0.257 283 A C -0.003 177.318 177.584 -0.438 0.000 1.095 283 A CA -0.225 51.682 52.037 -0.217 0.000 0.791 283 A CB 0.501 19.390 19.000 -0.184 0.000 1.029 283 A HN 0.745 nan 8.150 nan 0.000 0.489 284 R N 1.291 121.539 120.500 -0.419 0.000 2.504 284 R HA -0.053 4.288 4.340 0.001 0.000 0.302 284 R C -0.228 175.701 176.300 -0.619 0.000 0.893 284 R CA 1.026 56.769 56.100 -0.595 0.000 1.138 284 R CB 0.006 30.194 30.300 -0.186 0.000 0.880 284 R HN 0.691 nan 8.270 nan 0.000 0.415 285 K N 2.144 121.965 120.400 -0.964 0.000 2.095 285 K HA 0.320 4.640 4.320 0.001 0.000 0.252 285 K C -0.439 176.146 176.600 -0.026 0.000 0.977 285 K CA -0.658 55.402 56.287 -0.378 0.000 0.900 285 K CB 1.841 34.174 32.500 -0.279 0.000 1.060 285 K HN 0.455 nan 8.250 nan 0.000 0.449 286 S N 0.735 116.477 115.700 0.071 0.000 2.599 286 S HA 0.488 4.958 4.470 0.001 0.000 0.294 286 S C -0.353 174.369 174.600 0.204 0.000 1.094 286 S CA -0.794 57.503 58.200 0.161 0.000 0.931 286 S CB 1.033 64.371 63.200 0.229 0.000 1.093 286 S HN 0.374 nan 8.310 nan 0.000 0.488 287 I N 2.612 123.303 120.570 0.201 0.000 2.297 287 I HA 0.260 4.430 4.170 0.001 0.000 0.291 287 I C -0.745 175.515 176.117 0.238 0.000 1.033 287 I CA -0.547 60.894 61.300 0.235 0.000 1.253 287 I CB 0.836 38.976 38.000 0.233 0.000 1.396 287 I HN 0.322 nan 8.210 nan 0.000 0.476 288 L N 9.199 130.608 121.223 0.310 0.000 2.281 288 L HA 0.469 4.809 4.340 0.001 0.000 0.285 288 L C -0.446 176.544 176.870 0.200 0.000 1.074 288 L CA 0.224 55.248 54.840 0.307 0.000 0.817 288 L CB 0.406 42.760 42.059 0.493 0.000 1.168 288 L HN 0.373 nan 8.230 nan 0.000 0.434 289 I N 6.654 127.282 120.570 0.097 0.000 2.355 289 I HA 0.373 4.543 4.170 0.001 0.000 0.288 289 I C -0.606 175.512 176.117 0.002 0.000 0.999 289 I CA -0.417 60.834 61.300 -0.082 0.000 1.163 289 I CB 1.044 39.042 38.000 -0.004 0.000 1.316 289 I HN 0.451 nan 8.210 nan 0.000 0.454 290 L N 5.605 126.773 121.223 -0.091 0.000 2.333 290 L HA 0.624 4.964 4.340 0.001 0.000 0.269 290 L C -0.332 176.434 176.870 -0.173 0.000 1.010 290 L CA -0.671 54.139 54.840 -0.051 0.000 0.818 290 L CB 2.268 44.350 42.059 0.038 0.000 1.306 290 L HN 0.591 nan 8.230 nan 0.000 0.430 291 E N 1.892 121.856 120.200 -0.392 0.000 2.222 291 E HA 0.289 4.639 4.350 0.001 0.000 0.267 291 E C -1.196 175.085 176.600 -0.532 0.000 0.884 291 E CA -0.833 55.186 56.400 -0.634 0.000 0.764 291 E CB 2.309 31.514 29.700 -0.826 0.000 1.169 291 E HN 0.403 nan 8.360 nan 0.000 0.413 292 K N 2.054 122.235 120.400 -0.365 0.000 2.237 292 K HA 0.420 4.740 4.320 0.001 0.000 0.270 292 K C -0.539 175.944 176.600 -0.195 0.000 1.015 292 K CA -0.219 55.934 56.287 -0.223 0.000 0.949 292 K CB 0.960 33.379 32.500 -0.135 0.000 0.976 292 K HN 0.534 nan 8.250 nan 0.000 0.472 293 A N 2.858 125.603 122.820 -0.125 0.000 2.425 293 A HA 0.210 4.531 4.320 0.001 0.000 0.242 293 A C -0.315 177.235 177.584 -0.058 0.000 1.077 293 A CA 0.173 52.169 52.037 -0.068 0.000 0.781 293 A CB 0.375 19.343 19.000 -0.053 0.000 1.020 293 A HN 0.879 nan 8.150 nan 0.000 0.494 294 D N -0.664 119.717 120.400 -0.031 0.000 2.692 294 D HA 0.125 4.765 4.640 0.001 0.000 0.290 294 D C 0.533 176.825 176.300 -0.013 0.000 1.281 294 D CA -0.107 53.878 54.000 -0.026 0.000 0.804 294 D CB 1.252 42.035 40.800 -0.028 0.000 1.331 294 D HN 0.276 nan 8.370 nan 0.000 0.432 295 V N 0.774 120.680 119.914 -0.012 0.000 2.688 295 V HA -0.115 4.006 4.120 0.001 0.000 0.256 295 V C 0.486 176.577 176.094 -0.005 0.000 1.084 295 V CA 2.649 64.943 62.300 -0.009 0.000 1.103 295 V CB -0.263 31.554 31.823 -0.009 0.000 0.688 295 V HN 0.558 nan 8.190 nan 0.000 0.480 296 D N -1.658 118.742 120.400 -0.000 0.000 2.650 296 D HA 0.199 4.839 4.640 0.001 0.000 0.265 296 D C -0.308 176.000 176.300 0.013 0.000 1.339 296 D CA -0.090 53.912 54.000 0.004 0.000 0.816 296 D CB 0.163 40.968 40.800 0.007 0.000 1.091 296 D HN 0.225 nan 8.370 nan 0.000 0.483 297 V N 0.587 120.511 119.914 0.017 0.000 2.487 297 V HA 0.422 4.542 4.120 0.001 0.000 0.298 297 V C -0.166 175.952 176.094 0.041 0.000 1.028 297 V CA -0.649 61.678 62.300 0.045 0.000 0.860 297 V CB 2.125 33.977 31.823 0.049 0.000 0.991 297 V HN 0.013 nan 8.190 nan 0.000 0.427 298 K N 4.690 125.093 120.400 0.004 0.000 2.340 298 K HA 0.631 4.952 4.320 0.001 0.000 0.244 298 K C -2.818 173.577 176.600 -0.341 0.000 0.973 298 K CA -1.924 54.307 56.287 -0.093 0.000 0.828 298 K CB 2.146 34.589 32.500 -0.094 0.000 1.226 298 K HN 0.326 nan 8.250 nan 0.000 0.437 299 P HA 0.109 nan 4.420 nan 0.000 0.272 299 P C -2.387 174.661 177.300 -0.419 0.000 1.230 299 P CA -0.938 61.632 63.100 -0.883 0.000 0.788 299 P CB -0.283 31.165 31.700 -0.420 0.000 0.949 300 P HA -0.028 nan 4.420 nan 0.000 0.272 300 P C 0.842 178.069 177.300 -0.121 0.000 1.230 300 P CA -0.231 62.761 63.100 -0.180 0.000 0.788 300 P CB 0.736 32.423 31.700 -0.022 0.000 0.949 301 K N 0.984 121.303 120.400 -0.136 0.000 2.074 301 K HA -0.133 4.188 4.320 0.001 0.000 0.209 301 K C 0.743 177.334 176.600 -0.015 0.000 1.048 301 K CA 1.592 57.832 56.287 -0.079 0.000 0.926 301 K CB -0.452 31.993 32.500 -0.092 0.000 0.713 301 K HN 0.693 nan 8.250 nan 0.000 0.444 302 E N -0.817 119.408 120.200 0.042 0.000 2.292 302 E HA 0.337 4.688 4.350 0.001 0.000 0.272 302 E C -1.329 175.428 176.600 0.262 0.000 0.881 302 E CA -0.632 55.843 56.400 0.124 0.000 0.754 302 E CB 2.547 32.329 29.700 0.137 0.000 1.201 302 E HN 0.041 nan 8.360 nan 0.000 0.425 303 V N 3.020 123.043 119.914 0.181 0.000 2.673 303 V HA -0.078 4.042 4.120 0.001 0.000 0.303 303 V C 0.249 176.377 176.094 0.057 0.000 1.046 303 V CA 0.058 62.458 62.300 0.167 0.000 1.126 303 V CB 0.261 32.126 31.823 0.071 0.000 0.934 303 V HN 0.504 nan 8.190 nan 0.000 0.487 304 L N 7.281 128.374 121.223 -0.216 0.000 2.433 304 L HA 0.315 4.655 4.340 0.001 0.000 0.275 304 L C -0.341 176.342 176.870 -0.312 0.000 1.128 304 L CA 0.723 55.200 54.840 -0.606 0.000 0.875 304 L CB -0.123 41.102 42.059 -1.391 0.000 1.171 304 L HN 0.496 nan 8.230 nan 0.000 0.463 305 L N 6.478 127.579 121.223 -0.203 0.000 2.316 305 L HA 0.765 5.105 4.340 0.001 0.000 0.280 305 L C -0.198 176.600 176.870 -0.120 0.000 1.006 305 L CA -0.460 54.292 54.840 -0.146 0.000 0.836 305 L CB 1.305 43.303 42.059 -0.101 0.000 1.221 305 L HN 0.786 nan 8.230 nan 0.000 0.418 306 A N 2.618 125.374 122.820 -0.106 0.000 2.393 306 A HA 0.595 4.915 4.320 0.001 0.000 0.306 306 A C -0.900 176.664 177.584 -0.034 0.000 1.050 306 A CA -0.605 51.390 52.037 -0.069 0.000 0.724 306 A CB 1.494 20.449 19.000 -0.076 0.000 1.248 306 A HN 0.592 nan 8.150 nan 0.000 0.424 307 N N 2.251 120.940 118.700 -0.017 0.000 2.817 307 N HA 0.257 4.997 4.740 0.001 0.000 0.234 307 N C -1.279 174.238 175.510 0.011 0.000 1.066 307 N CA -0.405 52.645 53.050 0.001 0.000 0.926 307 N CB 0.464 38.951 38.487 0.001 0.000 1.176 307 N HN 0.492 nan 8.380 nan 0.000 0.506 308 L N 3.365 124.602 121.223 0.024 0.000 2.384 308 L HA 0.190 4.530 4.340 0.001 0.000 0.258 308 L C 1.351 178.242 176.870 0.034 0.000 1.266 308 L CA 0.175 55.030 54.840 0.026 0.000 1.162 308 L CB -0.489 41.591 42.059 0.034 0.000 1.375 308 L HN 0.562 nan 8.230 nan 0.000 0.420 309 S N -0.312 115.403 115.700 0.025 0.000 2.489 309 S HA 0.078 4.549 4.470 0.001 0.000 0.228 309 S C 0.924 175.537 174.600 0.021 0.000 0.995 309 S CA 0.348 58.565 58.200 0.029 0.000 0.934 309 S CB -0.038 63.175 63.200 0.021 0.000 0.771 309 S HN 0.542 nan 8.310 nan 0.000 0.522 310 S N -0.736 114.970 115.700 0.010 0.000 2.570 310 S HA 0.672 5.143 4.470 0.001 0.000 0.286 310 S C -0.047 174.548 174.600 -0.008 0.000 1.099 310 S CA -0.807 57.392 58.200 -0.001 0.000 0.913 310 S CB 1.593 64.790 63.200 -0.005 0.000 1.085 310 S HN 0.163 nan 8.310 nan 0.000 0.480 311 L N 3.255 124.467 121.223 -0.018 0.000 2.408 311 L HA 0.239 4.579 4.340 0.001 0.000 0.215 311 L C 2.323 179.173 176.870 -0.034 0.000 1.081 311 L CA 1.822 56.646 54.840 -0.027 0.000 0.840 311 L CB -0.124 41.915 42.059 -0.034 0.000 1.002 311 L HN 0.954 nan 8.230 nan 0.000 0.468 312 T N -5.374 109.162 114.554 -0.030 0.000 2.990 312 T HA 0.094 4.444 4.350 0.001 0.000 0.249 312 T C 0.608 175.291 174.700 -0.028 0.000 1.039 312 T CA -0.169 61.911 62.100 -0.032 0.000 1.036 312 T CB -0.071 68.779 68.868 -0.030 0.000 0.994 312 T HN 0.071 nan 8.240 nan 0.000 0.489 313 D N 3.454 123.841 120.400 -0.022 0.000 2.347 313 D HA 0.277 4.917 4.640 0.001 0.000 0.235 313 D C -1.432 174.857 176.300 -0.018 0.000 1.149 313 D CA -2.710 51.279 54.000 -0.018 0.000 0.850 313 D CB 1.876 42.668 40.800 -0.012 0.000 1.061 313 D HN 0.009 nan 8.370 nan 0.000 0.487 314 P HA -0.095 nan 4.420 nan 0.000 0.221 314 P C 1.192 178.485 177.300 -0.012 0.000 1.150 314 P CA 0.514 63.603 63.100 -0.020 0.000 0.800 314 P CB 0.295 31.983 31.700 -0.021 0.000 0.787 315 S N -0.180 115.514 115.700 -0.009 0.000 2.402 315 S HA -0.097 4.373 4.470 0.001 0.000 0.233 315 S C 2.009 176.607 174.600 -0.004 0.000 1.030 315 S CA 1.375 59.572 58.200 -0.005 0.000 1.003 315 S CB -0.975 62.222 63.200 -0.004 0.000 0.813 315 S HN 0.040 nan 8.310 nan 0.000 0.477 316 V N 1.540 121.451 119.914 -0.005 0.000 2.426 316 V HA -0.082 4.039 4.120 0.001 0.000 0.242 316 V C 2.822 178.913 176.094 -0.005 0.000 1.036 316 V CA 1.835 64.133 62.300 -0.004 0.000 1.044 316 V CB -1.231 30.591 31.823 -0.003 0.000 0.688 316 V HN 0.719 nan 8.190 nan 0.000 0.462 317 T N -1.130 113.418 114.554 -0.012 0.000 2.942 317 T HA 0.008 4.359 4.350 0.001 0.000 0.265 317 T C 1.948 176.640 174.700 -0.013 0.000 1.062 317 T CA 1.246 63.336 62.100 -0.017 0.000 1.139 317 T CB -0.289 68.559 68.868 -0.034 0.000 0.883 317 T HN 0.385 nan 8.240 nan 0.000 0.468 318 A N 3.424 126.237 122.820 -0.011 0.000 1.865 318 A HA 0.025 4.346 4.320 0.001 0.000 0.217 318 A C 0.661 178.250 177.584 0.010 0.000 1.191 318 A CA 1.575 53.609 52.037 -0.005 0.000 0.623 318 A CB -1.654 17.343 19.000 -0.004 0.000 0.826 318 A HN 0.554 nan 8.150 nan 0.000 0.444 319 P HA -0.078 nan 4.420 nan 0.000 0.219 319 P C 1.453 178.769 177.300 0.027 0.000 1.150 319 P CA 0.907 64.020 63.100 0.021 0.000 0.814 319 P CB -0.172 31.537 31.700 0.016 0.000 0.787 320 I N -0.758 119.822 120.570 0.018 0.000 2.163 320 I HA -0.197 3.974 4.170 0.001 0.000 0.240 320 I C 2.511 178.657 176.117 0.048 0.000 1.081 320 I CA 1.248 62.559 61.300 0.018 0.000 1.353 320 I CB -0.659 37.345 38.000 0.007 0.000 1.054 320 I HN -0.169 nan 8.210 nan 0.000 0.407 321 L N 0.466 121.716 121.223 0.045 0.000 2.093 321 L HA -0.144 4.196 4.340 0.001 0.000 0.208 321 L C 2.836 179.773 176.870 0.112 0.000 1.085 321 L CA 1.076 55.962 54.840 0.077 0.000 0.755 321 L CB -0.766 41.286 42.059 -0.012 0.000 0.904 321 L HN 0.228 nan 8.230 nan 0.000 0.435 322 A N 0.170 123.036 122.820 0.077 0.000 1.933 322 A HA -0.268 4.053 4.320 0.001 0.000 0.218 322 A C 2.270 179.923 177.584 0.116 0.000 1.175 322 A CA 1.963 54.051 52.037 0.086 0.000 0.628 322 A CB -0.466 18.569 19.000 0.059 0.000 0.814 322 A HN 0.486 nan 8.150 nan 0.000 0.444 323 E N -0.178 120.091 120.200 0.116 0.000 2.072 323 E HA -0.137 4.213 4.350 0.001 0.000 0.191 323 E C 1.775 178.506 176.600 0.218 0.000 0.985 323 E CA 1.251 57.747 56.400 0.160 0.000 0.801 323 E CB -0.235 29.537 29.700 0.119 0.000 0.750 323 E HN 0.656 nan 8.360 nan 0.000 0.452 324 I N 1.146 121.829 120.570 0.188 0.000 2.394 324 I HA -0.191 3.979 4.170 0.001 0.000 0.251 324 I C 2.256 178.556 176.117 0.305 0.000 1.136 324 I CA 0.659 62.111 61.300 0.253 0.000 1.425 324 I CB -0.219 37.953 38.000 0.287 0.000 1.079 324 I HN 0.114 nan 8.210 nan 0.000 0.425 325 E N 1.026 121.387 120.200 0.269 0.000 2.118 325 E HA -0.201 4.150 4.350 0.001 0.000 0.195 325 E C 1.445 178.159 176.600 0.190 0.000 0.992 325 E CA 1.170 57.708 56.400 0.230 0.000 0.804 325 E CB -0.272 29.538 29.700 0.183 0.000 0.741 325 E HN 0.519 nan 8.360 nan 0.000 0.458 326 N N -0.612 118.197 118.700 0.182 0.000 2.299 326 N HA -0.054 4.686 4.740 0.001 0.000 0.187 326 N C 1.267 176.848 175.510 0.118 0.000 1.099 326 N CA -0.026 53.102 53.050 0.131 0.000 0.867 326 N CB -0.128 38.412 38.487 0.088 0.000 0.974 326 N HN 0.311 nan 8.380 nan 0.000 0.477 327 W N 0.528 121.799 121.300 -0.049 0.000 2.358 327 W HA -0.082 4.578 4.660 0.000 0.000 0.303 327 W C 0.128 176.438 176.519 -0.349 0.000 1.208 327 W CA 0.863 58.050 57.345 -0.264 0.000 1.274 327 W CB -0.172 29.002 29.460 -0.477 0.000 1.138 327 W HN -0.033 nan 8.180 nan 0.000 0.515 328 F N 0.969 121.024 119.950 0.175 0.000 2.693 328 F HA 0.193 4.721 4.527 0.001 0.000 0.303 328 F C 1.250 177.065 175.800 0.025 0.000 1.097 328 F CA 0.240 58.295 58.000 0.091 0.000 1.330 328 F CB -0.453 38.596 39.000 0.082 0.000 1.067 328 F HN -0.435 nan 8.300 nan 0.000 0.565 329 K N 0.000 120.471 120.400 0.118 0.000 2.780 329 K HA 0.000 4.321 4.320 0.001 0.000 0.191 329 K CA 0.000 56.331 56.287 0.073 0.000 0.838 329 K CB 0.000 32.528 32.500 0.047 0.000 1.064 329 K HN 0.000 nan 8.250 nan 0.000 0.543