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 3frq_1_B DATA FIRST_RESID 6 DATA SEQUENCE LKSDDEVLEA ATVVLKRCGP IEFTLSGVAK EVGLSRAALI QRFTNRDTLL DATA SEQUENCE VRMMERGVEQ VRHYLNAIPI GAGPQGLWEF LQVLVRSMNT RNDFSVNYLI DATA SEQUENCE SWYELQVPEL RTLAIQRNRA VVEGIRKRLP PGAPAAAELL LHSVIAGATM DATA SEQUENCE QWAVDPDGEL ADHVLAQIAA ILCLMFPEHD DFQL 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.889 176.870 0.031 0.000 1.165 6 L CA 0.000 54.854 54.840 0.023 0.000 0.813 6 L CB 0.000 42.074 42.059 0.024 0.000 0.961 7 K N 1.280 121.697 120.400 0.029 0.000 2.159 7 K HA 0.388 4.766 4.320 0.097 0.000 0.210 7 K C 1.509 178.133 176.600 0.041 0.000 1.026 7 K CA 1.438 57.742 56.287 0.029 0.000 0.959 7 K CB 0.256 32.766 32.500 0.018 0.000 0.890 7 K HN 1.597 nan 8.250 nan 0.000 0.459 8 S N 0.888 116.612 115.700 0.040 0.000 2.579 8 S HA 0.017 4.545 4.470 0.097 0.000 0.275 8 S C 0.524 175.178 174.600 0.090 0.000 1.345 8 S CA -0.244 57.985 58.200 0.048 0.000 1.031 8 S CB 0.773 63.994 63.200 0.034 0.000 0.892 8 S HN 0.224 nan 8.310 nan 0.000 0.529 9 D N 1.037 121.503 120.400 0.110 0.000 2.149 9 D HA -0.107 4.591 4.640 0.097 0.000 0.198 9 D C 1.424 177.827 176.300 0.172 0.000 0.990 9 D CA 1.760 55.895 54.000 0.226 0.000 0.839 9 D CB -0.434 40.484 40.800 0.196 0.000 0.948 9 D HN 0.861 nan 8.370 nan 0.000 0.460 10 D N 0.076 120.528 120.400 0.087 0.000 2.097 10 D HA -0.127 4.571 4.640 0.097 0.000 0.197 10 D C 1.868 178.185 176.300 0.029 0.000 0.984 10 D CA 0.939 54.963 54.000 0.041 0.000 0.826 10 D CB 0.073 40.882 40.800 0.016 0.000 0.973 10 D HN 0.156 nan 8.370 nan 0.000 0.460 11 E N -0.609 119.613 120.200 0.037 0.000 2.118 11 E HA -0.159 4.250 4.350 0.097 0.000 0.195 11 E C 2.031 178.650 176.600 0.032 0.000 0.992 11 E CA 0.831 57.248 56.400 0.029 0.000 0.804 11 E CB 0.167 29.886 29.700 0.031 0.000 0.741 11 E HN 0.170 nan 8.360 nan 0.000 0.458 12 V N 0.947 120.897 119.914 0.061 0.000 2.379 12 V HA -0.235 3.943 4.120 0.097 0.000 0.245 12 V C 2.345 178.420 176.094 -0.031 0.000 1.044 12 V CA 1.294 63.626 62.300 0.054 0.000 1.036 12 V CB -0.350 31.578 31.823 0.176 0.000 0.664 12 V HN 0.320 nan 8.190 nan 0.000 0.453 13 L N 0.078 121.267 121.223 -0.056 0.000 2.083 13 L HA -0.206 4.192 4.340 0.097 0.000 0.209 13 L C 2.596 179.427 176.870 -0.065 0.000 1.083 13 L CA 2.049 56.818 54.840 -0.118 0.000 0.752 13 L CB -0.569 41.427 42.059 -0.105 0.000 0.899 13 L HN 0.469 nan 8.230 nan 0.000 0.433 14 E N 0.707 120.886 120.200 -0.034 0.000 2.051 14 E HA -0.252 4.156 4.350 0.097 0.000 0.192 14 E C 2.200 178.790 176.600 -0.016 0.000 0.991 14 E CA 1.436 57.820 56.400 -0.026 0.000 0.799 14 E CB -0.061 29.630 29.700 -0.016 0.000 0.748 14 E HN 0.401 nan 8.360 nan 0.000 0.449 15 A N 1.069 123.884 122.820 -0.007 0.000 1.933 15 A HA -0.049 4.329 4.320 0.097 0.000 0.218 15 A C 2.448 180.043 177.584 0.018 0.000 1.175 15 A CA 1.787 53.826 52.037 0.002 0.000 0.628 15 A CB -0.895 18.107 19.000 0.004 0.000 0.814 15 A HN 0.455 nan 8.150 nan 0.000 0.444 16 A N -0.964 121.870 122.820 0.023 0.000 1.933 16 A HA -0.069 4.309 4.320 0.097 0.000 0.218 16 A C 2.270 179.934 177.584 0.134 0.000 1.175 16 A CA 2.215 54.325 52.037 0.121 0.000 0.628 16 A CB -1.173 17.887 19.000 0.099 0.000 0.814 16 A HN 0.431 nan 8.150 nan 0.000 0.444 17 T N -0.247 114.313 114.554 0.010 0.000 2.746 17 T HA -0.113 4.296 4.350 0.097 0.000 0.267 17 T C 1.877 176.569 174.700 -0.013 0.000 1.039 17 T CA 1.477 63.553 62.100 -0.040 0.000 1.142 17 T CB -0.448 68.382 68.868 -0.063 0.000 0.866 17 T HN 0.168 nan 8.240 nan 0.000 0.444 18 V N 1.389 121.305 119.914 0.004 0.000 2.282 18 V HA -0.181 3.997 4.120 0.097 0.000 0.249 18 V C 2.671 178.784 176.094 0.031 0.000 1.057 18 V CA 1.505 63.809 62.300 0.008 0.000 1.032 18 V CB -0.805 31.022 31.823 0.007 0.000 0.645 18 V HN 0.326 nan 8.190 nan 0.000 0.447 19 V N -0.399 119.557 119.914 0.071 0.000 2.343 19 V HA -0.235 3.943 4.120 0.097 0.000 0.247 19 V C 2.353 178.547 176.094 0.166 0.000 1.051 19 V CA 2.057 64.421 62.300 0.106 0.000 1.036 19 V CB -0.615 31.262 31.823 0.090 0.000 0.654 19 V HN 0.530 nan 8.190 nan 0.000 0.451 20 L N 0.356 121.689 121.223 0.182 0.000 2.012 20 L HA -0.197 4.201 4.340 0.097 0.000 0.210 20 L C 2.390 179.243 176.870 -0.028 0.000 1.073 20 L CA 2.045 56.901 54.840 0.027 0.000 0.748 20 L CB -0.649 41.259 42.059 -0.250 0.000 0.891 20 L HN 0.214 nan 8.230 nan 0.000 0.431 21 K N -0.938 119.442 120.400 -0.034 0.000 2.097 21 K HA -0.181 4.197 4.320 0.097 0.000 0.206 21 K C 2.304 178.894 176.600 -0.016 0.000 1.049 21 K CA 1.514 57.774 56.287 -0.044 0.000 0.933 21 K CB -0.235 32.239 32.500 -0.044 0.000 0.717 21 K HN 0.275 nan 8.250 nan 0.000 0.442 22 R N 0.520 121.024 120.500 0.007 0.000 2.070 22 R HA -0.142 4.256 4.340 0.097 0.000 0.233 22 R C 2.251 178.561 176.300 0.016 0.000 1.137 22 R CA 2.118 58.226 56.100 0.014 0.000 0.945 22 R CB -0.132 30.179 30.300 0.018 0.000 0.845 22 R HN 0.513 nan 8.270 nan 0.000 0.430 23 C N -1.759 117.559 119.300 0.029 0.000 3.228 23 C HA 0.589 5.107 4.460 0.097 0.000 0.290 23 C C 0.885 175.889 174.990 0.025 0.000 1.301 23 C CA -0.198 58.838 59.018 0.029 0.000 1.703 23 C CB -0.349 27.412 27.740 0.035 0.000 2.141 23 C HN 0.714 nan 8.230 nan 0.000 0.656 24 G N 1.984 110.788 108.800 0.007 0.000 2.795 24 G HA2 -0.064 3.954 3.960 0.097 0.000 0.664 24 G HA3 -0.064 3.954 3.960 0.097 0.000 0.664 24 G C -1.602 173.258 174.900 -0.066 0.000 1.381 24 G CA 0.007 45.086 45.100 -0.034 0.000 0.853 24 G HN 0.188 nan 8.290 nan 0.000 0.545 25 P HA 0.074 nan 4.420 nan 0.000 0.227 25 P C 2.007 179.090 177.300 -0.362 0.000 1.161 25 P CA 1.069 63.877 63.100 -0.486 0.000 0.788 25 P CB 0.198 31.302 31.700 -0.994 0.000 0.822 26 I N 0.312 120.818 120.570 -0.107 0.000 2.233 26 I HA -0.117 4.111 4.170 0.097 0.000 0.243 26 I C 2.128 178.286 176.117 0.068 0.000 1.093 26 I CA 1.298 62.636 61.300 0.063 0.000 1.380 26 I CB -0.562 37.522 38.000 0.140 0.000 1.067 26 I HN -0.140 nan 8.210 nan 0.000 0.413 27 E N 0.686 120.919 120.200 0.055 0.000 2.502 27 E HA 0.007 4.415 4.350 0.097 0.000 0.194 27 E C 0.297 176.933 176.600 0.059 0.000 1.062 27 E CA -0.115 56.314 56.400 0.048 0.000 0.867 27 E CB -0.206 29.512 29.700 0.030 0.000 0.888 27 E HN 0.259 nan 8.360 nan 0.000 0.510 28 F N 2.971 122.873 119.950 -0.080 0.000 2.602 28 F HA -0.013 4.606 4.527 0.154 0.000 0.385 28 F C 0.574 176.341 175.800 -0.055 0.000 1.063 28 F CA 0.247 58.196 58.000 -0.084 0.000 1.233 28 F CB 0.477 39.395 39.000 -0.137 0.000 1.067 28 F HN -0.223 nan 8.300 nan 0.000 0.564 29 T N 4.191 118.373 114.554 -0.619 0.000 2.906 29 T HA 0.396 4.804 4.350 0.097 0.000 0.295 29 T C 0.929 175.267 174.700 -0.604 0.000 1.061 29 T CA -0.984 60.846 62.100 -0.451 0.000 1.000 29 T CB 1.395 70.133 68.868 -0.216 0.000 1.103 29 T HN 0.619 nan 8.240 nan 0.000 0.486 30 L N 1.466 122.481 121.223 -0.347 0.000 2.042 30 L HA -0.130 4.268 4.340 0.097 0.000 0.210 30 L C 3.155 179.915 176.870 -0.184 0.000 1.076 30 L CA 1.921 56.622 54.840 -0.232 0.000 0.749 30 L CB -0.818 41.186 42.059 -0.091 0.000 0.893 30 L HN 0.972 nan 8.230 nan 0.000 0.432 31 S N -0.069 115.541 115.700 -0.151 0.000 2.383 31 S HA -0.150 4.378 4.470 0.097 0.000 0.229 31 S C 2.012 176.537 174.600 -0.124 0.000 1.030 31 S CA 1.212 59.347 58.200 -0.108 0.000 1.002 31 S CB -0.961 62.191 63.200 -0.080 0.000 0.829 31 S HN 0.455 nan 8.310 nan 0.000 0.467 32 G N 0.920 109.608 108.800 -0.187 0.000 2.408 32 G HA2 0.016 4.034 3.960 0.097 0.000 0.215 32 G HA3 0.016 4.034 3.960 0.097 0.000 0.215 32 G C 1.423 176.226 174.900 -0.160 0.000 1.156 32 G CA 0.686 45.687 45.100 -0.166 0.000 0.793 32 G HN 0.474 nan 8.290 nan 0.000 0.535 33 V N 1.769 121.541 119.914 -0.236 0.000 2.295 33 V HA -0.159 4.019 4.120 0.097 0.000 0.246 33 V C 3.332 179.379 176.094 -0.078 0.000 1.049 33 V CA 2.036 64.245 62.300 -0.151 0.000 1.024 33 V CB -0.947 30.767 31.823 -0.183 0.000 0.648 33 V HN 0.447 nan 8.190 nan 0.000 0.447 34 A N 0.044 122.818 122.820 -0.077 0.000 1.883 34 A HA -0.298 4.080 4.320 0.097 0.000 0.217 34 A C 2.367 179.934 177.584 -0.029 0.000 1.186 34 A CA 2.349 54.365 52.037 -0.035 0.000 0.624 34 A CB -0.547 18.433 19.000 -0.032 0.000 0.822 34 A HN 0.555 nan 8.150 nan 0.000 0.444 35 K N -0.515 119.861 120.400 -0.041 0.000 2.097 35 K HA -0.222 4.156 4.320 0.097 0.000 0.206 35 K C 1.974 178.560 176.600 -0.024 0.000 1.049 35 K CA 1.783 58.052 56.287 -0.031 0.000 0.933 35 K CB -0.114 32.364 32.500 -0.036 0.000 0.717 35 K HN 0.407 nan 8.250 nan 0.000 0.442 36 E N 0.383 120.566 120.200 -0.029 0.000 2.047 36 E HA -0.129 4.279 4.350 0.097 0.000 0.191 36 E C 1.693 178.289 176.600 -0.007 0.000 0.987 36 E CA 1.130 57.520 56.400 -0.017 0.000 0.799 36 E CB -0.121 29.568 29.700 -0.017 0.000 0.752 36 E HN 0.140 nan 8.360 nan 0.000 0.449 37 V N -0.665 119.246 119.914 -0.005 0.000 3.406 37 V HA 0.200 4.378 4.120 0.097 0.000 0.263 37 V C 0.954 177.053 176.094 0.009 0.000 1.172 37 V CA 1.107 63.411 62.300 0.007 0.000 1.140 37 V CB -0.351 31.483 31.823 0.018 0.000 0.784 37 V HN 0.557 nan 8.190 nan 0.000 0.467 38 G N 0.827 109.629 108.800 0.003 0.000 2.256 38 G HA2 -0.207 3.811 3.960 0.097 0.000 0.272 38 G HA3 -0.207 3.811 3.960 0.097 0.000 0.272 38 G C -0.340 174.565 174.900 0.009 0.000 1.076 38 G CA 0.598 45.701 45.100 0.004 0.000 0.882 38 G HN 0.526 nan 8.290 nan 0.000 0.497 39 L N -0.014 121.216 121.223 0.011 0.000 2.333 39 L HA 0.725 5.123 4.340 0.097 0.000 0.263 39 L C 1.159 178.035 176.870 0.010 0.000 1.014 39 L CA -0.711 54.139 54.840 0.017 0.000 0.820 39 L CB 2.007 44.087 42.059 0.035 0.000 1.352 39 L HN 0.420 nan 8.230 nan 0.000 0.421 40 S N 0.172 115.878 115.700 0.010 0.000 2.579 40 S HA 0.123 4.651 4.470 0.097 0.000 0.275 40 S C 0.947 175.553 174.600 0.009 0.000 1.345 40 S CA -0.273 57.930 58.200 0.005 0.000 1.031 40 S CB 1.132 64.334 63.200 0.004 0.000 0.892 40 S HN 0.771 nan 8.310 nan 0.000 0.529 41 R N 1.472 121.972 120.500 0.000 0.000 2.081 41 R HA -0.109 4.289 4.340 0.097 0.000 0.235 41 R C 2.342 178.651 176.300 0.015 0.000 1.131 41 R CA 1.467 57.568 56.100 0.001 0.000 0.960 41 R CB -1.108 29.184 30.300 -0.013 0.000 0.856 41 R HN 0.869 nan 8.270 nan 0.000 0.436 42 A N 0.839 123.665 122.820 0.010 0.000 1.940 42 A HA -0.167 4.211 4.320 0.097 0.000 0.219 42 A C 2.370 179.963 177.584 0.015 0.000 1.176 42 A CA 1.827 53.870 52.037 0.011 0.000 0.631 42 A CB -0.809 18.193 19.000 0.004 0.000 0.814 42 A HN 0.571 nan 8.150 nan 0.000 0.446 43 A N -0.303 122.528 122.820 0.018 0.000 1.902 43 A HA -0.034 4.344 4.320 0.097 0.000 0.217 43 A C 2.150 179.761 177.584 0.046 0.000 1.181 43 A CA 1.460 53.509 52.037 0.020 0.000 0.623 43 A CB -0.562 18.451 19.000 0.023 0.000 0.818 43 A HN 0.487 nan 8.150 nan 0.000 0.443 44 L N -0.769 120.509 121.223 0.092 0.000 2.083 44 L HA -0.164 4.234 4.340 0.097 0.000 0.209 44 L C 2.447 179.426 176.870 0.181 0.000 1.083 44 L CA 1.176 56.137 54.840 0.200 0.000 0.752 44 L CB -0.519 41.632 42.059 0.153 0.000 0.899 44 L HN 0.379 nan 8.230 nan 0.000 0.433 45 I N -0.783 119.841 120.570 0.090 0.000 2.252 45 I HA -0.243 3.985 4.170 0.097 0.000 0.245 45 I C 2.658 178.789 176.117 0.024 0.000 1.102 45 I CA 0.911 62.250 61.300 0.066 0.000 1.385 45 I CB -0.230 37.793 38.000 0.039 0.000 1.064 45 I HN 0.325 nan 8.210 nan 0.000 0.414 46 Q N 0.557 120.353 119.800 -0.007 0.000 2.167 46 Q HA -0.148 4.250 4.340 0.097 0.000 0.202 46 Q C 2.241 178.169 176.000 -0.120 0.000 0.970 46 Q CA 1.392 57.167 55.803 -0.048 0.000 0.855 46 Q CB -0.152 28.559 28.738 -0.045 0.000 0.911 46 Q HN 0.545 nan 8.270 nan 0.000 0.438 47 R N -1.308 119.072 120.500 -0.199 0.000 2.156 47 R HA 0.084 4.482 4.340 0.097 0.000 0.207 47 R C 0.803 176.644 176.300 -0.766 0.000 1.040 47 R CA 0.530 56.310 56.100 -0.532 0.000 1.013 47 R CB 0.391 30.254 30.300 -0.729 0.000 0.931 47 R HN 0.126 nan 8.270 nan 0.000 0.465 48 F N -0.770 119.190 119.950 0.016 0.000 2.781 48 F HA 0.284 4.875 4.527 0.106 0.000 0.322 48 F C 0.835 176.650 175.800 0.026 0.000 1.108 48 F CA -0.116 57.898 58.000 0.024 0.000 1.179 48 F CB 0.718 39.740 39.000 0.036 0.000 1.072 48 F HN -0.105 nan 8.300 nan 0.000 0.545 49 T N 0.240 114.865 114.554 0.119 0.000 12.892 49 T HA -0.315 4.093 4.350 0.097 0.000 0.418 49 T C 0.112 174.867 174.700 0.090 0.000 1.450 49 T CA 1.962 64.111 62.100 0.081 0.000 2.382 49 T CB -1.309 67.600 68.868 0.068 0.000 2.816 49 T HN 0.508 nan 8.240 nan 0.000 0.702 50 N N -0.071 118.700 118.700 0.118 0.000 3.261 50 N HA 0.473 5.271 4.740 0.097 0.000 0.248 50 N C 0.063 175.645 175.510 0.120 0.000 1.498 50 N CA -0.325 52.784 53.050 0.099 0.000 0.884 50 N CB 0.546 39.077 38.487 0.074 0.000 1.428 50 N HN 0.212 nan 8.380 nan 0.000 0.517 51 R N -0.611 119.955 120.500 0.110 0.000 2.080 51 R HA -0.121 4.277 4.340 0.097 0.000 0.236 51 R C 0.192 176.601 176.300 0.182 0.000 1.137 51 R CA 2.185 58.381 56.100 0.159 0.000 0.943 51 R CB -0.486 29.900 30.300 0.144 0.000 0.846 51 R HN 0.617 nan 8.270 nan 0.000 0.431 52 D N -0.664 119.817 120.400 0.135 0.000 2.144 52 D HA -0.113 4.585 4.640 0.097 0.000 0.199 52 D C 1.765 178.116 176.300 0.086 0.000 0.984 52 D CA 1.686 55.753 54.000 0.113 0.000 0.834 52 D CB -0.332 40.521 40.800 0.088 0.000 0.955 52 D HN 0.299 nan 8.370 nan 0.000 0.465 53 T N 1.095 115.706 114.554 0.095 0.000 2.812 53 T HA -0.090 4.318 4.350 0.097 0.000 0.264 53 T C 1.926 176.684 174.700 0.096 0.000 1.042 53 T CA 0.296 62.454 62.100 0.096 0.000 1.140 53 T CB -0.256 68.681 68.868 0.115 0.000 0.870 53 T HN 0.027 nan 8.240 nan 0.000 0.445 54 L N 1.186 122.470 121.223 0.102 0.000 2.012 54 L HA 0.010 4.408 4.340 0.097 0.000 0.210 54 L C 2.161 178.992 176.870 -0.065 0.000 1.073 54 L CA 1.561 56.392 54.840 -0.015 0.000 0.748 54 L CB -0.791 41.278 42.059 0.017 0.000 0.891 54 L HN 0.231 nan 8.230 nan 0.000 0.431 55 L N -1.674 119.530 121.223 -0.031 0.000 2.013 55 L HA -0.277 4.121 4.340 0.097 0.000 0.212 55 L C 2.431 179.236 176.870 -0.108 0.000 1.073 55 L CA 1.458 56.200 54.840 -0.163 0.000 0.753 55 L CB -0.621 41.353 42.059 -0.142 0.000 0.890 55 L HN 0.163 nan 8.230 nan 0.000 0.432 56 V N -0.609 119.283 119.914 -0.037 0.000 2.261 56 V HA -0.276 3.902 4.120 0.097 0.000 0.246 56 V C 2.673 178.750 176.094 -0.028 0.000 1.047 56 V CA 1.616 63.903 62.300 -0.022 0.000 1.015 56 V CB -0.659 31.169 31.823 0.008 0.000 0.642 56 V HN 0.416 nan 8.190 nan 0.000 0.446 57 R N -0.574 119.918 120.500 -0.014 0.000 2.105 57 R HA -0.162 4.236 4.340 0.097 0.000 0.239 57 R C 2.212 178.473 176.300 -0.066 0.000 1.135 57 R CA 1.922 58.017 56.100 -0.009 0.000 0.967 57 R CB -0.832 29.492 30.300 0.041 0.000 0.861 57 R HN 0.571 nan 8.270 nan 0.000 0.442 58 M N -0.263 119.262 119.600 -0.125 0.000 2.086 58 M HA -0.157 4.381 4.480 0.097 0.000 0.261 58 M C 1.673 177.906 176.300 -0.111 0.000 1.067 58 M CA 1.563 56.777 55.300 -0.143 0.000 1.116 58 M CB 0.048 32.524 32.600 -0.206 0.000 1.348 58 M HN -0.030 nan 8.290 nan 0.000 0.407 59 M N -0.047 119.490 119.600 -0.106 0.000 2.254 59 M HA -0.095 4.443 4.480 0.097 0.000 0.265 59 M C 1.738 178.007 176.300 -0.051 0.000 1.066 59 M CA 1.489 56.739 55.300 -0.083 0.000 1.123 59 M CB -1.351 31.202 32.600 -0.079 0.000 1.388 59 M HN 0.349 nan 8.290 nan 0.000 0.425 60 E N 0.102 120.280 120.200 -0.038 0.000 2.077 60 E HA -0.222 4.186 4.350 0.097 0.000 0.193 60 E C 2.154 178.744 176.600 -0.017 0.000 0.989 60 E CA 1.190 57.580 56.400 -0.018 0.000 0.800 60 E CB -0.176 29.522 29.700 -0.003 0.000 0.746 60 E HN 0.425 nan 8.360 nan 0.000 0.452 61 R N 0.594 121.077 120.500 -0.028 0.000 2.096 61 R HA -0.111 4.287 4.340 0.097 0.000 0.235 61 R C 2.334 178.615 176.300 -0.031 0.000 1.127 61 R CA 1.534 57.617 56.100 -0.029 0.000 0.968 61 R CB -0.480 29.797 30.300 -0.039 0.000 0.861 61 R HN 0.190 nan 8.270 nan 0.000 0.440 62 G N 0.477 109.250 108.800 -0.044 0.000 2.491 62 G HA2 -0.269 3.749 3.960 0.097 0.000 0.218 62 G HA3 -0.269 3.749 3.960 0.097 0.000 0.218 62 G C 1.382 176.272 174.900 -0.016 0.000 1.180 62 G CA 1.243 46.318 45.100 -0.042 0.000 0.774 62 G HN 0.245 nan 8.290 nan 0.000 0.562 63 V N 0.723 120.632 119.914 -0.009 0.000 2.358 63 V HA -0.145 4.033 4.120 0.097 0.000 0.246 63 V C 2.631 178.744 176.094 0.032 0.000 1.047 63 V CA 2.195 64.501 62.300 0.010 0.000 1.035 63 V CB -0.651 31.174 31.823 0.004 0.000 0.658 63 V HN 0.473 nan 8.190 nan 0.000 0.452 64 E N -0.187 120.028 120.200 0.025 0.000 2.085 64 E HA -0.256 4.152 4.350 0.097 0.000 0.194 64 E C 2.387 179.034 176.600 0.078 0.000 0.994 64 E CA 1.323 57.749 56.400 0.043 0.000 0.801 64 E CB -0.162 29.546 29.700 0.013 0.000 0.743 64 E HN 0.551 nan 8.360 nan 0.000 0.453 65 Q N 0.184 120.015 119.800 0.052 0.000 2.123 65 Q HA -0.075 4.323 4.340 0.097 0.000 0.199 65 Q C 2.452 178.539 176.000 0.145 0.000 0.966 65 Q CA 0.735 56.588 55.803 0.083 0.000 0.845 65 Q CB -0.112 28.635 28.738 0.014 0.000 0.907 65 Q HN 0.216 nan 8.270 nan 0.000 0.439 66 V N 1.261 121.234 119.914 0.098 0.000 2.261 66 V HA -0.270 3.908 4.120 0.097 0.000 0.246 66 V C 2.433 178.641 176.094 0.190 0.000 1.047 66 V CA 1.836 64.214 62.300 0.131 0.000 1.015 66 V CB -0.477 31.393 31.823 0.079 0.000 0.642 66 V HN 0.316 nan 8.190 nan 0.000 0.446 67 R N -0.927 119.660 120.500 0.145 0.000 2.081 67 R HA -0.194 4.204 4.340 0.097 0.000 0.235 67 R C 2.341 178.734 176.300 0.154 0.000 1.131 67 R CA 1.932 58.110 56.100 0.130 0.000 0.960 67 R CB -0.550 29.808 30.300 0.096 0.000 0.856 67 R HN 0.609 nan 8.270 nan 0.000 0.436 68 H N -0.354 118.771 119.070 0.091 0.000 2.353 68 H HA -0.188 4.426 4.556 0.097 0.000 0.300 68 H C 1.839 177.236 175.328 0.115 0.000 1.090 68 H CA 1.985 58.084 56.048 0.084 0.000 1.327 68 H CB -0.201 29.608 29.762 0.079 0.000 1.383 68 H HN 0.225 nan 8.280 nan 0.000 0.508 69 Y N 0.429 120.802 120.300 0.121 0.000 2.109 69 Y HA -0.176 4.434 4.550 0.099 0.000 0.285 69 Y C 2.193 178.123 175.900 0.050 0.000 1.131 69 Y CA 1.798 59.938 58.100 0.066 0.000 1.121 69 Y CB -0.449 38.051 38.460 0.067 0.000 0.987 69 Y HN 0.169 nan 8.280 nan 0.000 0.495 70 L N 0.214 121.517 121.223 0.134 0.000 2.083 70 L HA -0.235 4.163 4.340 0.097 0.000 0.209 70 L C 1.947 178.827 176.870 0.016 0.000 1.083 70 L CA 1.251 56.152 54.840 0.101 0.000 0.752 70 L CB -0.667 41.535 42.059 0.239 0.000 0.899 70 L HN 0.280 nan 8.230 nan 0.000 0.433 71 N N 0.203 118.893 118.700 -0.017 0.000 2.381 71 N HA -0.084 4.715 4.740 0.097 0.000 0.182 71 N C 1.421 176.871 175.510 -0.100 0.000 1.025 71 N CA 1.265 54.281 53.050 -0.057 0.000 0.888 71 N CB 0.092 38.544 38.487 -0.058 0.000 0.965 71 N HN 0.296 nan 8.380 nan 0.000 0.438 72 A N -0.305 122.429 122.820 -0.143 0.000 2.390 72 A HA 0.299 4.677 4.320 0.097 0.000 0.232 72 A C 0.637 178.141 177.584 -0.132 0.000 1.233 72 A CA -0.419 51.532 52.037 -0.145 0.000 0.907 72 A CB 0.155 19.047 19.000 -0.180 0.000 0.967 72 A HN 0.078 nan 8.150 nan 0.000 0.512 73 I N 2.788 123.274 120.570 -0.139 0.000 2.587 73 I HA 0.093 4.321 4.170 0.097 0.000 0.284 73 I C -1.974 174.122 176.117 -0.034 0.000 1.134 73 I CA -1.447 59.793 61.300 -0.100 0.000 1.410 73 I CB 0.712 38.693 38.000 -0.032 0.000 1.392 73 I HN 0.131 nan 8.210 nan 0.000 0.545 74 P HA 0.134 nan 4.420 nan 0.000 0.265 74 P C -0.510 176.784 177.300 -0.010 0.000 1.193 74 P CA 0.177 63.262 63.100 -0.026 0.000 0.765 74 P CB 0.435 32.121 31.700 -0.023 0.000 0.823 75 I N 2.148 122.700 120.570 -0.030 0.000 2.304 75 I HA 0.344 4.572 4.170 0.097 0.000 0.291 75 I C 1.247 177.352 176.117 -0.020 0.000 1.018 75 I CA -0.248 61.028 61.300 -0.040 0.000 1.260 75 I CB 1.223 39.177 38.000 -0.078 0.000 1.390 75 I HN 0.354 nan 8.210 nan 0.000 0.475 76 G N 4.201 113.000 108.800 -0.002 0.000 2.502 76 G HA2 0.669 4.687 3.960 0.097 0.000 0.305 76 G HA3 0.669 4.687 3.960 0.097 0.000 0.305 76 G C -0.522 174.380 174.900 0.003 0.000 1.190 76 G CA -0.521 44.585 45.100 0.009 0.000 0.933 76 G HN 0.721 nan 8.290 nan 0.000 0.503 77 A N -0.806 122.020 122.820 0.011 0.000 2.304 77 A HA 0.824 5.203 4.320 0.097 0.000 0.301 77 A C 1.011 178.601 177.584 0.009 0.000 1.132 77 A CA 0.713 52.754 52.037 0.006 0.000 0.819 77 A CB 0.091 19.097 19.000 0.011 0.000 1.094 77 A HN 2.639 nan 8.150 nan 0.000 0.492 78 G N 1.983 110.775 108.800 -0.013 0.000 2.750 78 G HA2 -0.128 3.890 3.960 0.097 0.000 0.228 78 G HA3 -0.128 3.890 3.960 0.097 0.000 0.228 78 G C -1.662 173.152 174.900 -0.144 0.000 1.367 78 G CA -0.064 45.010 45.100 -0.044 0.000 0.871 78 G HN 0.572 nan 8.290 nan 0.000 0.560 79 P HA -0.062 nan 4.420 nan 0.000 0.218 79 P C 1.741 178.974 177.300 -0.111 0.000 1.149 79 P CA 1.880 64.628 63.100 -0.586 0.000 0.817 79 P CB 0.057 31.126 31.700 -1.052 0.000 0.785 80 Q N 0.237 120.037 119.800 0.000 0.000 2.084 80 Q HA -0.087 4.311 4.340 0.097 0.000 0.202 80 Q C 2.217 178.343 176.000 0.209 0.000 0.978 80 Q CA 2.287 58.224 55.803 0.222 0.000 0.844 80 Q CB -1.552 27.326 28.738 0.234 0.000 0.898 80 Q HN 0.176 nan 8.270 nan 0.000 0.426 81 G N 0.755 109.618 108.800 0.104 0.000 2.440 81 G HA2 -0.262 3.756 3.960 0.097 0.000 0.218 81 G HA3 -0.262 3.756 3.960 0.097 0.000 0.218 81 G C 1.337 176.304 174.900 0.113 0.000 1.154 81 G CA 0.973 46.123 45.100 0.083 0.000 0.767 81 G HN 0.422 nan 8.290 nan 0.000 0.552 82 L N -0.071 121.201 121.223 0.082 0.000 2.012 82 L HA -0.009 4.389 4.340 0.097 0.000 0.210 82 L C 2.423 179.441 176.870 0.246 0.000 1.073 82 L CA 1.934 56.848 54.840 0.124 0.000 0.748 82 L CB -0.760 41.320 42.059 0.034 0.000 0.891 82 L HN 0.531 nan 8.230 nan 0.000 0.431 83 W N 0.720 122.017 121.300 -0.004 0.000 2.335 83 W HA -0.253 4.465 4.660 0.097 0.000 0.311 83 W C 2.055 178.605 176.519 0.051 0.000 1.213 83 W CA 1.715 59.061 57.345 0.002 0.000 1.274 83 W CB 0.005 29.514 29.460 0.081 0.000 1.148 83 W HN 0.310 nan 8.180 nan 0.000 0.498 84 E N -0.106 120.102 120.200 0.013 0.000 2.085 84 E HA -0.286 4.122 4.350 0.097 0.000 0.194 84 E C 1.945 178.497 176.600 -0.080 0.000 0.994 84 E CA 1.888 58.207 56.400 -0.134 0.000 0.801 84 E CB -0.802 28.890 29.700 -0.012 0.000 0.743 84 E HN 0.310 nan 8.360 nan 0.000 0.453 85 F N 1.440 121.340 119.950 -0.082 0.000 2.075 85 F HA -0.158 4.426 4.527 0.095 0.000 0.297 85 F C 1.928 177.687 175.800 -0.068 0.000 1.113 85 F CA 1.294 59.255 58.000 -0.065 0.000 1.218 85 F CB -0.189 38.794 39.000 -0.028 0.000 0.984 85 F HN -0.104 nan 8.300 nan 0.000 0.472 86 L N 0.080 121.284 121.223 -0.032 0.000 2.083 86 L HA -0.253 4.145 4.340 0.097 0.000 0.209 86 L C 2.518 179.222 176.870 -0.277 0.000 1.083 86 L CA 1.479 56.236 54.840 -0.138 0.000 0.752 86 L CB -0.918 41.202 42.059 0.100 0.000 0.899 86 L HN 0.271 nan 8.230 nan 0.000 0.433 87 Q N -0.555 119.010 119.800 -0.391 0.000 2.061 87 Q HA -0.197 4.201 4.340 0.097 0.000 0.204 87 Q C 2.384 178.199 176.000 -0.308 0.000 0.984 87 Q CA 1.723 57.260 55.803 -0.442 0.000 0.846 87 Q CB -0.323 28.039 28.738 -0.627 0.000 0.902 87 Q HN 0.341 nan 8.270 nan 0.000 0.421 88 V N 1.054 120.790 119.914 -0.297 0.000 2.287 88 V HA -0.267 3.911 4.120 0.097 0.000 0.248 88 V C 2.198 178.168 176.094 -0.207 0.000 1.053 88 V CA 1.583 63.751 62.300 -0.221 0.000 1.027 88 V CB -0.622 31.075 31.823 -0.212 0.000 0.646 88 V HN 0.319 nan 8.190 nan 0.000 0.447 89 L N 0.099 121.099 121.223 -0.372 0.000 1.989 89 L HA -0.145 4.253 4.340 0.097 0.000 0.211 89 L C 2.373 179.146 176.870 -0.161 0.000 1.071 89 L CA 2.053 56.718 54.840 -0.292 0.000 0.749 89 L CB -0.643 41.129 42.059 -0.479 0.000 0.890 89 L HN 0.140 nan 8.230 nan 0.000 0.431 90 V N -0.074 119.736 119.914 -0.173 0.000 2.358 90 V HA -0.228 3.950 4.120 0.097 0.000 0.246 90 V C 2.645 178.653 176.094 -0.144 0.000 1.047 90 V CA 1.862 64.080 62.300 -0.137 0.000 1.035 90 V CB -0.731 31.010 31.823 -0.137 0.000 0.658 90 V HN 0.446 nan 8.190 nan 0.000 0.452 91 R N 0.663 121.072 120.500 -0.151 0.000 2.280 91 R HA -0.076 4.322 4.340 0.097 0.000 0.207 91 R C 2.439 178.678 176.300 -0.102 0.000 1.043 91 R CA 1.241 57.260 56.100 -0.134 0.000 1.006 91 R CB -0.365 29.857 30.300 -0.131 0.000 0.885 91 R HN 0.704 nan 8.270 nan 0.000 0.467 92 S N 0.201 115.846 115.700 -0.091 0.000 2.453 92 S HA -0.034 4.495 4.470 0.097 0.000 0.231 92 S C 1.099 175.640 174.600 -0.099 0.000 1.005 92 S CA 0.349 58.488 58.200 -0.101 0.000 0.949 92 S CB -0.025 63.088 63.200 -0.144 0.000 0.774 92 S HN 0.129 nan 8.310 nan 0.000 0.510 93 M N 3.105 122.664 119.600 -0.068 0.000 2.217 93 M HA 0.218 4.756 4.480 0.097 0.000 0.352 93 M C -0.054 176.259 176.300 0.021 0.000 1.376 93 M CA -0.271 55.033 55.300 0.006 0.000 1.107 93 M CB 0.205 32.847 32.600 0.071 0.000 1.723 93 M HN 0.144 nan 8.290 nan 0.000 0.461 94 N N 2.188 120.936 118.700 0.079 0.000 2.422 94 N HA 0.123 4.921 4.740 0.097 0.000 0.264 94 N C 0.355 175.995 175.510 0.216 0.000 1.063 94 N CA -0.137 52.963 53.050 0.083 0.000 0.959 94 N CB 0.900 39.416 38.487 0.050 0.000 1.087 94 N HN 0.695 nan 8.380 nan 0.000 0.483 95 T N 0.636 115.269 114.554 0.130 0.000 3.134 95 T HA 0.252 4.660 4.350 0.097 0.000 0.260 95 T C 1.205 176.025 174.700 0.199 0.000 1.027 95 T CA -0.117 62.115 62.100 0.221 0.000 0.913 95 T CB -0.080 68.799 68.868 0.017 0.000 1.046 95 T HN 0.426 nan 8.240 nan 0.000 0.553 96 R N 0.566 121.145 120.500 0.132 0.000 2.193 96 R HA 0.137 4.535 4.340 0.097 0.000 0.213 96 R C 1.897 178.253 176.300 0.094 0.000 1.055 96 R CA 0.730 56.887 56.100 0.095 0.000 0.995 96 R CB -0.041 30.293 30.300 0.058 0.000 0.893 96 R HN 0.348 nan 8.270 nan 0.000 0.459 97 N N 0.134 118.898 118.700 0.107 0.000 2.378 97 N HA -0.060 4.738 4.740 0.097 0.000 0.225 97 N C -0.701 174.875 175.510 0.110 0.000 1.153 97 N CA 0.487 53.588 53.050 0.085 0.000 1.134 97 N CB 0.325 38.847 38.487 0.058 0.000 1.490 97 N HN -0.168 nan 8.380 nan 0.000 0.541 98 D N 0.427 120.893 120.400 0.110 0.000 2.408 98 D HA 0.156 4.854 4.640 0.097 0.000 0.261 98 D C 0.012 176.412 176.300 0.167 0.000 1.190 98 D CA -0.497 53.577 54.000 0.123 0.000 0.910 98 D CB -0.274 40.566 40.800 0.067 0.000 1.097 98 D HN 0.195 nan 8.370 nan 0.000 0.522 99 F N 2.693 122.716 119.950 0.120 0.000 2.333 99 F HA -0.148 4.444 4.527 0.108 0.000 0.300 99 F C 2.271 178.179 175.800 0.179 0.000 1.083 99 F CA 1.620 59.718 58.000 0.163 0.000 1.395 99 F CB 0.144 39.327 39.000 0.305 0.000 1.056 99 F HN 0.381 nan 8.300 nan 0.000 0.529 100 S N -1.031 114.814 115.700 0.241 0.000 2.442 100 S HA -0.167 4.361 4.470 0.097 0.000 0.236 100 S C 2.151 176.818 174.600 0.111 0.000 1.007 100 S CA 1.050 59.399 58.200 0.249 0.000 0.965 100 S CB -1.159 62.139 63.200 0.164 0.000 0.773 100 S HN 0.278 nan 8.310 nan 0.000 0.504 101 V N 3.081 122.990 119.914 -0.009 0.000 2.469 101 V HA -0.213 3.965 4.120 0.097 0.000 0.251 101 V C 2.036 178.046 176.094 -0.139 0.000 1.064 101 V CA 2.190 64.460 62.300 -0.050 0.000 1.066 101 V CB -1.021 30.767 31.823 -0.059 0.000 0.667 101 V HN 0.513 nan 8.190 nan 0.000 0.461 102 N N -0.371 118.123 118.700 -0.344 0.000 2.192 102 N HA -0.207 4.591 4.740 0.097 0.000 0.188 102 N C 1.585 176.818 175.510 -0.461 0.000 1.013 102 N CA 2.106 54.845 53.050 -0.518 0.000 0.863 102 N CB -0.504 37.426 38.487 -0.928 0.000 0.990 102 N HN 0.667 nan 8.380 nan 0.000 0.430 103 Y N 0.367 120.625 120.300 -0.069 0.000 2.337 103 Y HA 0.016 4.627 4.550 0.102 0.000 0.293 103 Y C 2.146 178.104 175.900 0.097 0.000 1.123 103 Y CA 0.168 58.285 58.100 0.028 0.000 1.201 103 Y CB -0.360 38.122 38.460 0.037 0.000 1.011 103 Y HN -0.015 nan 8.280 nan 0.000 0.545 104 L N 0.021 121.345 121.223 0.169 0.000 2.072 104 L HA -0.111 4.287 4.340 0.097 0.000 0.205 104 L C 2.010 179.037 176.870 0.261 0.000 1.079 104 L CA 1.472 56.441 54.840 0.216 0.000 0.752 104 L CB -0.714 41.417 42.059 0.121 0.000 0.906 104 L HN 0.177 nan 8.230 nan 0.000 0.436 105 I N -0.931 119.688 120.570 0.082 0.000 2.118 105 I HA -0.374 3.854 4.170 0.097 0.000 0.241 105 I C 2.428 178.590 176.117 0.076 0.000 1.070 105 I CA 1.705 63.017 61.300 0.021 0.000 1.327 105 I CB -0.536 37.403 38.000 -0.102 0.000 1.034 105 I HN 0.230 nan 8.210 nan 0.000 0.405 106 S N -0.245 115.481 115.700 0.042 0.000 2.370 106 S HA -0.263 4.265 4.470 0.097 0.000 0.226 106 S C 1.542 176.222 174.600 0.134 0.000 1.033 106 S CA 1.637 59.871 58.200 0.057 0.000 1.011 106 S CB -0.560 62.654 63.200 0.024 0.000 0.852 106 S HN 0.603 nan 8.310 nan 0.000 0.457 107 W N 1.345 122.687 121.300 0.071 0.000 2.333 107 W HA -0.259 4.491 4.660 0.149 0.000 0.316 107 W C 2.096 178.662 176.519 0.079 0.000 1.215 107 W CA 1.552 58.943 57.345 0.077 0.000 1.278 107 W CB -0.862 28.651 29.460 0.088 0.000 1.154 107 W HN 0.352 nan 8.180 nan 0.000 0.486 108 Y N 1.515 121.740 120.300 -0.126 0.000 2.128 108 Y HA -0.288 4.184 4.550 -0.130 0.000 0.284 108 Y C 2.456 178.115 175.900 -0.403 0.000 1.154 108 Y CA 2.795 60.634 58.100 -0.435 0.000 1.149 108 Y CB -0.678 37.763 38.460 -0.032 0.000 0.976 108 Y HN 0.094 nan 8.280 nan 0.000 0.505 109 E N 0.043 120.229 120.200 -0.024 0.000 2.097 109 E HA -0.259 4.149 4.350 0.097 0.000 0.196 109 E C 2.068 178.544 176.600 -0.206 0.000 1.000 109 E CA 1.693 58.045 56.400 -0.079 0.000 0.804 109 E CB -0.361 29.319 29.700 -0.033 0.000 0.740 109 E HN 0.529 nan 8.360 nan 0.000 0.454 110 L N 0.796 121.861 121.223 -0.262 0.000 2.362 110 L HA -0.162 4.236 4.340 0.097 0.000 0.219 110 L C 2.066 178.729 176.870 -0.345 0.000 1.134 110 L CA 0.502 55.189 54.840 -0.256 0.000 0.807 110 L CB -0.238 41.696 42.059 -0.207 0.000 0.927 110 L HN 0.121 nan 8.230 nan 0.000 0.447 111 Q N -0.402 119.068 119.800 -0.550 0.000 2.424 111 Q HA 0.130 4.528 4.340 0.097 0.000 0.204 111 Q C 0.267 176.028 176.000 -0.399 0.000 0.933 111 Q CA 0.454 55.934 55.803 -0.540 0.000 0.929 111 Q CB 0.416 28.654 28.738 -0.834 0.000 1.037 111 Q HN 0.259 nan 8.270 nan 0.000 0.511 112 V N 2.696 122.396 119.914 -0.357 0.000 2.349 112 V HA 0.157 4.335 4.120 0.097 0.000 0.284 112 V C -1.789 174.213 176.094 -0.155 0.000 1.014 112 V CA -1.358 60.793 62.300 -0.249 0.000 0.826 112 V CB 1.798 33.471 31.823 -0.249 0.000 1.009 112 V HN -0.067 nan 8.190 nan 0.000 0.431 113 P HA -0.167 nan 4.420 nan 0.000 0.216 113 P C 1.314 178.575 177.300 -0.064 0.000 1.154 113 P CA 1.255 64.305 63.100 -0.083 0.000 0.865 113 P CB 0.492 32.154 31.700 -0.063 0.000 0.789 114 E N -0.621 119.546 120.200 -0.054 0.000 2.058 114 E HA -0.142 4.266 4.350 0.097 0.000 0.194 114 E C 2.021 178.597 176.600 -0.039 0.000 0.997 114 E CA 1.063 57.441 56.400 -0.037 0.000 0.801 114 E CB -1.023 28.663 29.700 -0.024 0.000 0.746 114 E HN 0.232 nan 8.360 nan 0.000 0.450 115 L N 0.209 121.402 121.223 -0.051 0.000 2.156 115 L HA -0.050 4.348 4.340 0.097 0.000 0.208 115 L C 2.614 179.451 176.870 -0.054 0.000 1.095 115 L CA 0.695 55.507 54.840 -0.046 0.000 0.770 115 L CB -0.383 41.655 42.059 -0.036 0.000 0.914 115 L HN 0.077 nan 8.230 nan 0.000 0.439 116 R N 0.327 120.784 120.500 -0.072 0.000 2.081 116 R HA -0.137 4.261 4.340 0.097 0.000 0.235 116 R C 2.128 178.402 176.300 -0.044 0.000 1.131 116 R CA 2.015 58.075 56.100 -0.067 0.000 0.960 116 R CB -0.516 29.734 30.300 -0.083 0.000 0.856 116 R HN 0.278 nan 8.270 nan 0.000 0.436 117 T N 1.780 116.310 114.554 -0.039 0.000 2.746 117 T HA -0.095 4.313 4.350 0.097 0.000 0.267 117 T C 1.916 176.603 174.700 -0.022 0.000 1.039 117 T CA 1.238 63.322 62.100 -0.027 0.000 1.142 117 T CB -0.106 68.748 68.868 -0.024 0.000 0.866 117 T HN 0.191 nan 8.240 nan 0.000 0.444 118 L N 0.679 121.887 121.223 -0.025 0.000 2.093 118 L HA -0.019 4.379 4.340 0.097 0.000 0.208 118 L C 3.043 179.900 176.870 -0.020 0.000 1.085 118 L CA 1.033 55.860 54.840 -0.021 0.000 0.755 118 L CB -0.671 41.373 42.059 -0.025 0.000 0.904 118 L HN 0.222 nan 8.230 nan 0.000 0.435 119 A N 0.453 123.258 122.820 -0.024 0.000 1.908 119 A HA -0.194 4.184 4.320 0.097 0.000 0.218 119 A C 2.238 179.817 177.584 -0.009 0.000 1.181 119 A CA 1.575 53.602 52.037 -0.018 0.000 0.627 119 A CB -0.660 18.327 19.000 -0.022 0.000 0.818 119 A HN 0.350 nan 8.150 nan 0.000 0.445 120 I N -0.657 119.905 120.570 -0.013 0.000 2.179 120 I HA -0.329 3.899 4.170 0.097 0.000 0.242 120 I C 2.806 178.914 176.117 -0.016 0.000 1.088 120 I CA 1.675 62.967 61.300 -0.012 0.000 1.357 120 I CB -0.500 37.492 38.000 -0.014 0.000 1.051 120 I HN 0.449 nan 8.210 nan 0.000 0.409 121 Q N 0.085 119.877 119.800 -0.013 0.000 2.124 121 Q HA -0.248 4.150 4.340 0.097 0.000 0.202 121 Q C 2.326 178.322 176.000 -0.006 0.000 0.977 121 Q CA 1.409 57.206 55.803 -0.009 0.000 0.850 121 Q CB -0.207 28.528 28.738 -0.005 0.000 0.901 121 Q HN 0.400 nan 8.270 nan 0.000 0.429 122 R N 0.780 121.278 120.500 -0.003 0.000 2.073 122 R HA -0.123 4.275 4.340 0.097 0.000 0.234 122 R C 1.737 178.040 176.300 0.004 0.000 1.134 122 R CA 1.711 57.814 56.100 0.006 0.000 0.952 122 R CB -0.070 30.232 30.300 0.004 0.000 0.850 122 R HN 0.325 nan 8.270 nan 0.000 0.433 123 N N -0.357 118.337 118.700 -0.010 0.000 2.188 123 N HA -0.135 4.663 4.740 0.097 0.000 0.184 123 N C 1.814 177.236 175.510 -0.148 0.000 1.018 123 N CA 0.815 53.824 53.050 -0.069 0.000 0.858 123 N CB 0.036 38.493 38.487 -0.051 0.000 0.989 123 N HN 0.207 nan 8.380 nan 0.000 0.426 124 R N 0.731 121.181 120.500 -0.083 0.000 2.096 124 R HA -0.068 4.330 4.340 0.097 0.000 0.235 124 R C 2.274 178.546 176.300 -0.046 0.000 1.127 124 R CA 1.172 57.229 56.100 -0.071 0.000 0.968 124 R CB -0.244 30.033 30.300 -0.039 0.000 0.861 124 R HN 0.214 nan 8.270 nan 0.000 0.440 125 A N 0.667 123.477 122.820 -0.016 0.000 1.902 125 A HA -0.106 4.272 4.320 0.097 0.000 0.217 125 A C 2.353 179.961 177.584 0.040 0.000 1.181 125 A CA 1.344 53.391 52.037 0.018 0.000 0.623 125 A CB -0.447 18.577 19.000 0.040 0.000 0.818 125 A HN 0.110 nan 8.150 nan 0.000 0.443 126 V N -0.434 119.501 119.914 0.035 0.000 2.358 126 V HA -0.209 3.969 4.120 0.097 0.000 0.246 126 V C 2.560 178.694 176.094 0.067 0.000 1.047 126 V CA 1.875 64.232 62.300 0.096 0.000 1.035 126 V CB -0.810 31.096 31.823 0.139 0.000 0.658 126 V HN 0.357 nan 8.190 nan 0.000 0.452 127 V N 0.230 120.095 119.914 -0.082 0.000 2.332 127 V HA -0.272 3.906 4.120 0.097 0.000 0.248 127 V C 2.590 178.680 176.094 -0.006 0.000 1.055 127 V CA 2.357 64.614 62.300 -0.071 0.000 1.038 127 V CB -0.595 31.129 31.823 -0.166 0.000 0.651 127 V HN 0.632 nan 8.190 nan 0.000 0.450 128 E N 0.867 121.059 120.200 -0.014 0.000 2.106 128 E HA -0.091 4.317 4.350 0.097 0.000 0.192 128 E C 2.183 178.772 176.600 -0.018 0.000 0.984 128 E CA 1.495 57.887 56.400 -0.013 0.000 0.806 128 E CB -0.781 28.910 29.700 -0.014 0.000 0.750 128 E HN 0.457 nan 8.360 nan 0.000 0.458 129 G N 0.929 109.741 108.800 0.019 0.000 2.446 129 G HA2 -0.252 3.766 3.960 0.097 0.000 0.217 129 G HA3 -0.252 3.766 3.960 0.097 0.000 0.217 129 G C 1.701 176.521 174.900 -0.134 0.000 1.168 129 G CA 1.156 46.258 45.100 0.004 0.000 0.771 129 G HN 0.349 nan 8.290 nan 0.000 0.551 130 I N 0.034 120.636 120.570 0.053 0.000 2.226 130 I HA -0.143 4.085 4.170 0.097 0.000 0.245 130 I C 2.828 178.911 176.117 -0.057 0.000 1.100 130 I CA 1.125 62.451 61.300 0.043 0.000 1.374 130 I CB -0.264 37.858 38.000 0.203 0.000 1.057 130 I HN 0.099 nan 8.210 nan 0.000 0.413 131 R N 1.561 122.044 120.500 -0.029 0.000 2.091 131 R HA -0.191 4.207 4.340 0.097 0.000 0.238 131 R C 2.131 178.393 176.300 -0.063 0.000 1.136 131 R CA 1.531 57.615 56.100 -0.026 0.000 0.959 131 R CB -0.047 30.243 30.300 -0.017 0.000 0.856 131 R HN 0.324 nan 8.270 nan 0.000 0.437 132 K N -0.384 119.949 120.400 -0.112 0.000 2.362 132 K HA -0.105 4.273 4.320 0.097 0.000 0.200 132 K C 1.779 178.275 176.600 -0.172 0.000 1.046 132 K CA 0.866 57.076 56.287 -0.129 0.000 0.952 132 K CB 0.077 32.494 32.500 -0.138 0.000 0.753 132 K HN 0.040 nan 8.250 nan 0.000 0.466 133 R N 0.536 120.886 120.500 -0.249 0.000 2.317 133 R HA 0.186 4.584 4.340 0.097 0.000 0.208 133 R C 0.130 176.371 176.300 -0.098 0.000 0.914 133 R CA -0.019 55.933 56.100 -0.247 0.000 1.060 133 R CB 0.123 30.139 30.300 -0.474 0.000 1.015 133 R HN 0.017 nan 8.270 nan 0.000 0.498 134 L N 3.149 124.348 121.223 -0.040 0.000 2.410 134 L HA 0.208 4.607 4.340 0.097 0.000 0.273 134 L C -1.735 175.164 176.870 0.047 0.000 1.144 134 L CA -1.725 53.143 54.840 0.047 0.000 0.863 134 L CB 0.234 42.336 42.059 0.073 0.000 1.140 134 L HN -0.041 nan 8.230 nan 0.000 0.463 135 P HA 0.289 nan 4.420 nan 0.000 0.276 135 P C -2.595 174.779 177.300 0.122 0.000 1.252 135 P CA -1.647 61.489 63.100 0.060 0.000 0.802 135 P CB -0.279 31.420 31.700 -0.002 0.000 1.035 136 P HA 0.102 nan 4.420 nan 0.000 0.265 136 P C 1.007 178.397 177.300 0.151 0.000 1.187 136 P CA 1.185 64.341 63.100 0.094 0.000 0.766 136 P CB -0.187 31.552 31.700 0.066 0.000 0.820 137 G N 1.059 109.931 108.800 0.120 0.000 2.195 137 G HA2 -0.176 3.842 3.960 0.097 0.000 0.246 137 G HA3 -0.176 3.842 3.960 0.097 0.000 0.246 137 G C 0.450 175.405 174.900 0.092 0.000 0.984 137 G CA -0.017 45.155 45.100 0.120 0.000 0.633 137 G HN 0.864 nan 8.290 nan 0.000 0.525 138 A N 1.577 124.487 122.820 0.151 0.000 2.511 138 A HA 0.576 4.954 4.320 0.097 0.000 0.242 138 A C -0.678 176.869 177.584 -0.062 0.000 1.069 138 A CA -0.042 52.003 52.037 0.012 0.000 0.763 138 A CB -0.051 19.045 19.000 0.160 0.000 1.001 138 A HN 0.348 nan 8.150 nan 0.000 0.498 139 P HA 0.212 nan 4.420 nan 0.000 0.267 139 P C 0.125 177.398 177.300 -0.046 0.000 1.201 139 P CA 0.289 63.331 63.100 -0.096 0.000 0.775 139 P CB 0.310 31.934 31.700 -0.126 0.000 0.854 140 A N 2.455 125.257 122.820 -0.030 0.000 2.561 140 A HA 0.333 4.711 4.320 0.097 0.000 0.234 140 A C 1.354 178.931 177.584 -0.011 0.000 1.055 140 A CA 0.531 52.559 52.037 -0.014 0.000 0.756 140 A CB -1.202 17.791 19.000 -0.011 0.000 0.986 140 A HN 0.944 nan 8.150 nan 0.000 0.505 141 A N 0.694 123.513 122.820 -0.001 0.000 2.816 141 A HA -0.039 4.339 4.320 0.097 0.000 0.270 141 A C 1.796 179.387 177.584 0.011 0.000 1.413 141 A CA 1.676 53.716 52.037 0.006 0.000 0.866 141 A CB -2.036 16.967 19.000 0.006 0.000 1.032 141 A HN 2.555 nan 8.150 nan 0.000 0.642 142 A N 0.259 123.082 122.820 0.006 0.000 1.978 142 A HA -0.140 4.238 4.320 0.097 0.000 0.220 142 A C 1.941 179.551 177.584 0.042 0.000 1.170 142 A CA 1.974 54.016 52.037 0.009 0.000 0.636 142 A CB -0.445 18.554 19.000 -0.001 0.000 0.810 142 A HN 1.218 nan 8.150 nan 0.000 0.448 143 E N 0.549 120.778 120.200 0.048 0.000 2.153 143 E HA -0.189 4.219 4.350 0.097 0.000 0.194 143 E C 1.928 178.582 176.600 0.090 0.000 0.988 143 E CA 1.334 57.776 56.400 0.070 0.000 0.811 143 E CB -0.684 29.043 29.700 0.045 0.000 0.746 143 E HN 0.633 nan 8.360 nan 0.000 0.466 144 L N 0.294 121.557 121.223 0.067 0.000 2.072 144 L HA -0.073 4.325 4.340 0.097 0.000 0.205 144 L C 2.877 179.811 176.870 0.108 0.000 1.079 144 L CA 0.695 55.585 54.840 0.085 0.000 0.752 144 L CB -0.344 41.747 42.059 0.052 0.000 0.906 144 L HN 0.094 nan 8.230 nan 0.000 0.436 145 L N -0.493 120.772 121.223 0.071 0.000 2.046 145 L HA -0.255 4.143 4.340 0.097 0.000 0.208 145 L C 2.485 179.397 176.870 0.070 0.000 1.077 145 L CA 1.308 56.182 54.840 0.056 0.000 0.747 145 L CB -0.259 41.814 42.059 0.023 0.000 0.896 145 L HN 0.263 nan 8.230 nan 0.000 0.432 146 L N -1.452 119.824 121.223 0.088 0.000 2.056 146 L HA -0.254 4.144 4.340 0.097 0.000 0.207 146 L C 2.691 179.635 176.870 0.124 0.000 1.078 146 L CA 1.093 55.992 54.840 0.099 0.000 0.749 146 L CB -0.803 41.329 42.059 0.122 0.000 0.901 146 L HN 0.390 nan 8.230 nan 0.000 0.433 147 H N -0.304 118.806 119.070 0.068 0.000 2.357 147 H HA -0.123 4.489 4.556 0.094 0.000 0.301 147 H C 2.282 177.650 175.328 0.066 0.000 1.082 147 H CA 1.684 57.775 56.048 0.071 0.000 1.342 147 H CB 0.411 30.215 29.762 0.069 0.000 1.389 147 H HN 0.230 nan 8.280 nan 0.000 0.511 148 S N -0.097 115.650 115.700 0.078 0.000 2.370 148 S HA -0.115 4.413 4.470 0.097 0.000 0.226 148 S C 2.445 177.040 174.600 -0.008 0.000 1.033 148 S CA 1.115 59.329 58.200 0.024 0.000 1.011 148 S CB -0.290 62.951 63.200 0.069 0.000 0.852 148 S HN 0.208 nan 8.310 nan 0.000 0.457 149 V N 2.077 121.997 119.914 0.010 0.000 2.295 149 V HA -0.160 4.018 4.120 0.097 0.000 0.246 149 V C 2.048 178.142 176.094 -0.001 0.000 1.049 149 V CA 1.500 63.806 62.300 0.011 0.000 1.024 149 V CB -0.638 31.193 31.823 0.014 0.000 0.648 149 V HN 0.450 nan 8.190 nan 0.000 0.447 150 I N 0.486 121.040 120.570 -0.026 0.000 2.127 150 I HA -0.287 3.941 4.170 0.097 0.000 0.241 150 I C 2.679 178.773 176.117 -0.039 0.000 1.075 150 I CA 1.775 63.052 61.300 -0.038 0.000 1.334 150 I CB -0.660 37.304 38.000 -0.060 0.000 1.040 150 I HN 0.305 nan 8.210 nan 0.000 0.405 151 A N 0.800 123.544 122.820 -0.127 0.000 1.898 151 A HA -0.096 4.282 4.320 0.097 0.000 0.216 151 A C 2.421 180.051 177.584 0.077 0.000 1.181 151 A CA 1.888 53.897 52.037 -0.048 0.000 0.620 151 A CB -1.361 17.552 19.000 -0.144 0.000 0.819 151 A HN 0.480 nan 8.150 nan 0.000 0.442 152 G N -0.732 108.102 108.800 0.056 0.000 2.394 152 G HA2 0.091 4.109 3.960 0.097 0.000 0.215 152 G HA3 0.091 4.109 3.960 0.097 0.000 0.215 152 G C 1.700 176.677 174.900 0.129 0.000 1.165 152 G CA 1.212 46.366 45.100 0.089 0.000 0.784 152 G HN 0.768 nan 8.290 nan 0.000 0.535 153 A N 0.152 123.047 122.820 0.125 0.000 1.968 153 A HA 0.077 4.455 4.320 0.097 0.000 0.217 153 A C 2.482 180.241 177.584 0.292 0.000 1.169 153 A CA 2.214 54.376 52.037 0.208 0.000 0.638 153 A CB -0.710 18.354 19.000 0.107 0.000 0.812 153 A HN 0.274 nan 8.150 nan 0.000 0.446 154 T N -0.344 114.335 114.554 0.208 0.000 2.708 154 T HA -0.175 4.233 4.350 0.097 0.000 0.266 154 T C 1.950 176.871 174.700 0.367 0.000 1.037 154 T CA 1.765 64.013 62.100 0.246 0.000 1.146 154 T CB -0.264 68.740 68.868 0.226 0.000 0.865 154 T HN 0.488 nan 8.240 nan 0.000 0.435 155 M N 0.696 120.490 119.600 0.322 0.000 2.175 155 M HA -0.129 4.409 4.480 0.097 0.000 0.264 155 M C 2.426 178.782 176.300 0.094 0.000 1.063 155 M CA 1.433 56.857 55.300 0.205 0.000 1.119 155 M CB -0.187 32.483 32.600 0.117 0.000 1.377 155 M HN 0.255 nan 8.290 nan 0.000 0.415 156 Q N -1.090 118.789 119.800 0.132 0.000 2.077 156 Q HA -0.290 4.108 4.340 0.097 0.000 0.206 156 Q C 1.719 177.710 176.000 -0.015 0.000 0.989 156 Q CA 2.445 58.298 55.803 0.083 0.000 0.853 156 Q CB -0.432 28.437 28.738 0.219 0.000 0.907 156 Q HN 0.766 nan 8.270 nan 0.000 0.418 157 W N 0.482 121.663 121.300 -0.198 0.000 2.418 157 W HA -0.091 4.625 4.660 0.093 0.000 0.292 157 W C 2.187 178.606 176.519 -0.167 0.000 1.213 157 W CA 1.522 58.674 57.345 -0.321 0.000 1.283 157 W CB -0.202 29.062 29.460 -0.326 0.000 1.119 157 W HN 0.105 nan 8.180 nan 0.000 0.542 158 A N -0.123 122.752 122.820 0.092 0.000 1.902 158 A HA -0.175 4.203 4.320 0.097 0.000 0.217 158 A C 1.967 179.414 177.584 -0.228 0.000 1.181 158 A CA 2.311 54.334 52.037 -0.022 0.000 0.623 158 A CB -1.157 18.052 19.000 0.348 0.000 0.818 158 A HN 0.186 nan 8.150 nan 0.000 0.443 159 V N -0.036 119.762 119.914 -0.193 0.000 2.323 159 V HA -0.087 4.091 4.120 0.097 0.000 0.244 159 V C 1.000 176.954 176.094 -0.234 0.000 1.041 159 V CA 2.035 64.218 62.300 -0.194 0.000 1.025 159 V CB -0.423 31.312 31.823 -0.147 0.000 0.656 159 V HN 0.604 nan 8.190 nan 0.000 0.451 160 D N 0.441 120.678 120.400 -0.271 0.000 2.502 160 D HA 0.233 4.932 4.640 0.097 0.000 0.301 160 D C -2.663 173.393 176.300 -0.406 0.000 1.202 160 D CA -2.150 51.693 54.000 -0.262 0.000 0.878 160 D CB 0.934 41.641 40.800 -0.155 0.000 1.062 160 D HN 0.249 nan 8.370 nan 0.000 0.499 161 P HA 0.236 nan 4.420 nan 0.000 0.276 161 P C -0.947 176.132 177.300 -0.368 0.000 1.230 161 P CA -0.270 62.276 63.100 -0.923 0.000 0.776 161 P CB 1.038 31.987 31.700 -1.250 0.000 0.888 162 D N 0.892 121.211 120.400 -0.134 0.000 2.788 162 D HA 0.511 5.209 4.640 0.097 0.000 0.247 162 D C 0.655 177.097 176.300 0.236 0.000 1.236 162 D CA -0.531 53.499 54.000 0.050 0.000 0.898 162 D CB 1.221 42.058 40.800 0.062 0.000 1.401 162 D HN 0.611 nan 8.370 nan 0.000 0.549 163 G N 1.798 110.715 108.800 0.196 0.000 2.601 163 G HA2 -0.184 3.834 3.960 0.097 0.000 0.252 163 G HA3 -0.184 3.834 3.960 0.097 0.000 0.252 163 G C -0.556 174.532 174.900 0.313 0.000 1.294 163 G CA -0.508 44.714 45.100 0.204 0.000 0.912 163 G HN 0.672 nan 8.290 nan 0.000 0.574 164 E N 0.145 120.418 120.200 0.122 0.000 2.343 164 E HA 0.341 4.749 4.350 0.097 0.000 0.269 164 E C 1.514 177.859 176.600 -0.425 0.000 1.047 164 E CA -0.443 55.922 56.400 -0.057 0.000 0.874 164 E CB 1.618 31.258 29.700 -0.099 0.000 1.033 164 E HN 0.602 nan 8.360 nan 0.000 0.409 165 L N 3.415 123.965 121.223 -1.123 0.000 1.990 165 L HA -0.261 4.137 4.340 0.097 0.000 0.213 165 L C 2.026 178.481 176.870 -0.693 0.000 1.072 165 L CA 2.832 56.655 54.840 -1.694 0.000 0.755 165 L CB -0.958 39.980 42.059 -1.867 0.000 0.889 165 L HN 0.685 nan 8.230 nan 0.000 0.432 166 A N -0.847 121.695 122.820 -0.464 0.000 1.908 166 A HA -0.254 4.124 4.320 0.097 0.000 0.218 166 A C 2.024 179.517 177.584 -0.151 0.000 1.181 166 A CA 2.043 53.924 52.037 -0.260 0.000 0.627 166 A CB -0.963 17.911 19.000 -0.209 0.000 0.818 166 A HN 0.631 nan 8.150 nan 0.000 0.445 167 D N -1.617 118.714 120.400 -0.116 0.000 2.117 167 D HA -0.140 4.558 4.640 0.097 0.000 0.197 167 D C 1.735 178.049 176.300 0.023 0.000 0.987 167 D CA 1.745 55.732 54.000 -0.021 0.000 0.829 167 D CB -0.485 40.320 40.800 0.008 0.000 0.961 167 D HN 0.739 nan 8.370 nan 0.000 0.460 168 H N 0.631 119.654 119.070 -0.078 0.000 2.321 168 H HA -0.071 4.542 4.556 0.096 0.000 0.300 168 H C 2.023 177.344 175.328 -0.011 0.000 1.087 168 H CA 1.585 57.628 56.048 -0.008 0.000 1.319 168 H CB -0.179 29.610 29.762 0.046 0.000 1.379 168 H HN -0.117 nan 8.280 nan 0.000 0.501 169 V N 0.492 120.398 119.914 -0.013 0.000 2.295 169 V HA -0.231 3.947 4.120 0.097 0.000 0.246 169 V C 2.624 178.706 176.094 -0.020 0.000 1.049 169 V CA 1.890 64.167 62.300 -0.038 0.000 1.024 169 V CB -0.606 31.190 31.823 -0.044 0.000 0.648 169 V HN 0.395 nan 8.190 nan 0.000 0.447 170 L N 0.013 121.244 121.223 0.012 0.000 2.291 170 L HA -0.065 4.333 4.340 0.097 0.000 0.214 170 L C 2.648 179.637 176.870 0.198 0.000 1.120 170 L CA 1.039 55.964 54.840 0.142 0.000 0.799 170 L CB -0.711 41.408 42.059 0.101 0.000 0.925 170 L HN 0.350 nan 8.230 nan 0.000 0.446 171 A N -0.213 122.650 122.820 0.071 0.000 1.902 171 A HA -0.244 4.134 4.320 0.097 0.000 0.217 171 A C 2.245 179.818 177.584 -0.018 0.000 1.181 171 A CA 1.494 53.550 52.037 0.032 0.000 0.623 171 A CB -0.365 18.625 19.000 -0.017 0.000 0.818 171 A HN 0.459 nan 8.150 nan 0.000 0.443 172 Q N -0.723 119.042 119.800 -0.059 0.000 2.119 172 Q HA -0.083 4.315 4.340 0.097 0.000 0.201 172 Q C 2.013 177.995 176.000 -0.030 0.000 0.972 172 Q CA 1.095 56.861 55.803 -0.062 0.000 0.847 172 Q CB -0.224 28.458 28.738 -0.094 0.000 0.903 172 Q HN 0.595 nan 8.270 nan 0.000 0.433 173 I N 0.805 121.390 120.570 0.025 0.000 2.179 173 I HA -0.241 3.987 4.170 0.097 0.000 0.242 173 I C 2.388 178.453 176.117 -0.087 0.000 1.088 173 I CA 1.286 62.619 61.300 0.055 0.000 1.357 173 I CB -1.343 36.783 38.000 0.210 0.000 1.051 173 I HN 0.137 nan 8.210 nan 0.000 0.409 174 A N 1.028 123.754 122.820 -0.157 0.000 1.883 174 A HA -0.182 4.196 4.320 0.097 0.000 0.217 174 A C 2.600 180.019 177.584 -0.275 0.000 1.186 174 A CA 2.219 53.950 52.037 -0.509 0.000 0.624 174 A CB -0.849 17.910 19.000 -0.402 0.000 0.822 174 A HN 0.430 nan 8.150 nan 0.000 0.444 175 A N -0.414 122.326 122.820 -0.134 0.000 1.908 175 A HA -0.147 4.231 4.320 0.097 0.000 0.218 175 A C 2.224 179.762 177.584 -0.078 0.000 1.181 175 A CA 1.674 53.665 52.037 -0.077 0.000 0.627 175 A CB -0.562 18.408 19.000 -0.050 0.000 0.818 175 A HN 0.631 nan 8.150 nan 0.000 0.445 176 I N -0.625 119.888 120.570 -0.094 0.000 2.353 176 I HA -0.157 4.071 4.170 0.097 0.000 0.248 176 I C 2.156 178.199 176.117 -0.123 0.000 1.119 176 I CA 0.851 62.100 61.300 -0.085 0.000 1.417 176 I CB -0.057 37.908 38.000 -0.059 0.000 1.078 176 I HN 0.328 nan 8.210 nan 0.000 0.421 177 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56.518 55.300 -0.485 0.000 1.123 180 M CB 0.246 32.415 32.600 -0.717 0.000 1.388 180 M HN 0.055 nan 8.290 nan 0.000 0.425 181 F N -0.128 119.868 119.950 0.077 0.000 2.523 181 F HA 0.315 4.899 4.527 0.096 0.000 0.322 181 F C -1.791 174.108 175.800 0.165 0.000 1.361 181 F CA -2.091 55.995 58.000 0.144 0.000 1.151 181 F CB 0.025 39.160 39.000 0.224 0.000 1.391 181 F HN -0.086 nan 8.300 nan 0.000 0.566 182 P HA -0.110 nan 4.420 nan 0.000 0.226 182 P C 0.559 177.932 177.300 0.122 0.000 1.153 182 P CA 1.246 64.425 63.100 0.132 0.000 0.777 182 P CB 0.341 32.078 31.700 0.062 0.000 0.794 183 E N -1.599 118.688 120.200 0.145 0.000 2.479 183 E HA -0.019 4.389 4.350 0.097 0.000 0.193 183 E C 0.296 176.946 176.600 0.083 0.000 1.049 183 E CA -0.166 56.291 56.400 0.094 0.000 0.870 183 E CB -0.285 29.462 29.700 0.079 0.000 0.944 183 E HN 0.450 nan 8.360 nan 0.000 0.492 184 H N 0.988 120.082 119.070 0.040 0.000 2.551 184 H HA 0.180 4.795 4.556 0.097 0.000 0.358 184 H C 0.082 175.286 175.328 -0.208 0.000 1.151 184 H CA 0.401 56.394 56.048 -0.092 0.000 1.374 184 H CB 0.728 30.420 29.762 -0.116 0.000 1.473 184 H HN 0.123 nan 8.280 nan 0.000 0.574 185 D N 2.090 122.231 120.400 -0.430 0.000 2.419 185 D HA 0.262 4.960 4.640 0.097 0.000 0.236 185 D C 0.373 176.489 176.300 -0.307 0.000 1.165 185 D CA 0.154 53.979 54.000 -0.291 0.000 0.882 185 D CB -0.294 40.317 40.800 -0.315 0.000 1.201 185 D HN 0.922 nan 8.370 nan 0.000 0.443 186 D N -0.579 119.690 120.400 -0.220 0.000 2.548 186 D HA 0.390 5.088 4.640 0.097 0.000 0.231 186 D C -0.183 175.906 176.300 -0.351 0.000 1.142 186 D CA 0.206 54.080 54.000 -0.211 0.000 0.866 186 D CB -0.235 40.515 40.800 -0.082 0.000 1.190 186 D HN 0.455 nan 8.370 nan 0.000 0.469 187 F N 0.488 120.296 119.950 -0.237 0.000 2.375 187 F HA 0.506 5.092 4.527 0.098 0.000 0.362 187 F C 1.406 177.017 175.800 -0.316 0.000 1.129 187 F CA -0.374 57.301 58.000 -0.542 0.000 1.154 187 F CB 0.792 39.082 39.000 -1.183 0.000 1.205 187 F HN 0.687 nan 8.300 nan 0.000 0.513 188 Q N 4.125 124.050 119.800 0.209 0.000 2.286 188 Q HA 0.504 4.902 4.340 0.097 0.000 0.267 188 Q C -1.056 175.272 176.000 0.546 0.000 1.028 188 Q CA -0.262 55.722 55.803 0.303 0.000 0.901 188 Q CB 0.975 29.851 28.738 0.231 0.000 1.183 188 Q HN 0.702 nan 8.270 nan 0.000 0.392 189 L N 0.000 121.455 121.223 0.387 0.000 2.949 189 L HA 0.000 4.398 4.340 0.097 0.000 0.249 189 L CA 0.000 55.064 54.840 0.373 0.000 0.813 189 L CB 0.000 42.300 42.059 0.402 0.000 0.961 189 L HN 0.000 nan 8.230 nan 0.000 0.502