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 3ccf_1_A DATA FIRST_RESID 22 DATA SEQUENCE FVWQYGEDLL QLLNPQPGEF ILDLGCGTGQ LTEKIAQSGA EVLGTDNAAT DATA SEQUENCE XIEKARQNYP HLHFDVADAR NFRVDKPLDA VFSNAXLHWV KEPEAAIASI DATA SEQUENCE HQALKSGGRF VAEFGGKGNI KYILEALYNA LETLGIHNPQ ALNPWYFPSI DATA SEQUENCE GEYVNILEKQ GFDVTYAALF NRPTTLAEGE FGXANWIQXF ASAFLVGLTP DATA SEQUENCE DQQVQLIRKV EATLQDKLYH QESWTADYRR IRIVSIKA 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 22 F HA 0.000 nan 4.527 nan 0.000 0.279 22 F C 0.000 175.794 175.800 -0.010 0.000 0.967 22 F CA 0.000 58.046 58.000 0.076 0.000 1.383 22 F CB 0.000 39.022 39.000 0.037 0.000 1.145 23 V N -0.754 119.049 119.914 -0.184 0.000 2.649 23 V HA -0.166 3.955 4.120 0.003 0.000 0.248 23 V C 1.887 177.800 176.094 -0.302 0.000 1.054 23 V CA 1.879 63.971 62.300 -0.347 0.000 1.073 23 V CB -0.543 30.873 31.823 -0.677 0.000 0.699 23 V HN 0.684 nan 8.190 nan 0.000 0.463 24 W N 0.185 121.531 121.300 0.076 0.000 2.436 24 W HA -0.060 4.601 4.660 0.002 0.000 0.284 24 W C 2.847 179.425 176.519 0.098 0.000 1.225 24 W CA 1.015 58.413 57.345 0.088 0.000 1.271 24 W CB -0.638 28.878 29.460 0.093 0.000 1.114 24 W HN 0.285 nan 8.180 nan 0.000 0.559 25 Q N 0.609 120.585 119.800 0.293 0.000 2.152 25 Q HA -0.142 4.199 4.340 0.003 0.000 0.206 25 Q C 0.962 177.069 176.000 0.179 0.000 0.985 25 Q CA 1.961 57.903 55.803 0.232 0.000 0.863 25 Q CB -1.793 27.070 28.738 0.210 0.000 0.904 25 Q HN 0.503 nan 8.270 nan 0.000 0.422 26 Y N -1.032 119.351 120.300 0.140 0.000 2.342 26 Y HA 0.628 5.180 4.550 0.003 0.000 0.338 26 Y C 0.592 176.555 175.900 0.104 0.000 0.965 26 Y CA -1.382 56.782 58.100 0.107 0.000 1.159 26 Y CB 1.299 39.800 38.460 0.070 0.000 1.157 26 Y HN 0.727 nan 8.280 nan 0.000 0.486 27 G N 1.404 110.280 108.800 0.127 0.000 2.761 27 G HA2 0.449 4.411 3.960 0.003 0.000 0.296 27 G HA3 0.449 4.411 3.960 0.003 0.000 0.296 27 G C -0.514 174.460 174.900 0.124 0.000 1.416 27 G CA -0.614 44.564 45.100 0.130 0.000 1.105 27 G HN 0.679 nan 8.290 nan 0.000 0.565 28 E N 1.268 121.524 120.200 0.093 0.000 2.451 28 E HA 0.028 4.380 4.350 0.003 0.000 0.194 28 E C 0.855 177.501 176.600 0.077 0.000 1.027 28 E CA -0.052 56.396 56.400 0.079 0.000 0.914 28 E CB 0.643 30.369 29.700 0.045 0.000 1.054 28 E HN 0.687 nan 8.360 nan 0.000 0.461 29 D N 1.037 121.494 120.400 0.094 0.000 2.144 29 D HA -0.187 4.455 4.640 0.003 0.000 0.200 29 D C 1.932 178.272 176.300 0.066 0.000 0.978 29 D CA 0.480 54.521 54.000 0.069 0.000 0.833 29 D CB -0.089 40.755 40.800 0.073 0.000 0.961 29 D HN 0.201 nan 8.370 nan 0.000 0.470 30 L N 0.426 121.723 121.223 0.123 0.000 2.093 30 L HA -0.014 4.328 4.340 0.003 0.000 0.208 30 L C 2.448 179.459 176.870 0.235 0.000 1.085 30 L CA 1.136 56.075 54.840 0.165 0.000 0.755 30 L CB -0.526 41.660 42.059 0.212 0.000 0.904 30 L HN -0.009 nan 8.230 nan 0.000 0.435 31 L N -1.053 120.283 121.223 0.189 0.000 2.083 31 L HA -0.249 4.093 4.340 0.003 0.000 0.209 31 L C 2.574 179.451 176.870 0.011 0.000 1.083 31 L CA 1.323 56.186 54.840 0.039 0.000 0.752 31 L CB -0.518 41.508 42.059 -0.054 0.000 0.899 31 L HN 0.428 nan 8.230 nan 0.000 0.433 32 Q N -0.627 119.184 119.800 0.018 0.000 2.167 32 Q HA -0.215 4.127 4.340 0.003 0.000 0.202 32 Q C 2.181 178.169 176.000 -0.020 0.000 0.970 32 Q CA 1.058 56.857 55.803 -0.007 0.000 0.855 32 Q CB -0.059 28.675 28.738 -0.008 0.000 0.911 32 Q HN 0.348 nan 8.270 nan 0.000 0.438 33 L N 0.488 121.700 121.223 -0.019 0.000 2.072 33 L HA -0.120 4.221 4.340 0.003 0.000 0.205 33 L C 2.020 178.878 176.870 -0.020 0.000 1.079 33 L CA 1.207 56.005 54.840 -0.070 0.000 0.752 33 L CB -0.522 41.455 42.059 -0.136 0.000 0.906 33 L HN 0.204 nan 8.230 nan 0.000 0.436 34 L N 0.780 122.035 121.223 0.054 0.000 2.046 34 L HA -0.145 4.196 4.340 0.003 0.000 0.208 34 L C 0.958 177.841 176.870 0.023 0.000 1.077 34 L CA 1.640 56.526 54.840 0.078 0.000 0.747 34 L CB -0.716 41.419 42.059 0.126 0.000 0.896 34 L HN 0.692 nan 8.230 nan 0.000 0.432 35 N N -0.560 118.138 118.700 -0.004 0.000 2.696 35 N HA -0.124 4.618 4.740 0.003 0.000 0.256 35 N C -2.362 173.141 175.510 -0.012 0.000 1.031 35 N CA 0.701 53.743 53.050 -0.013 0.000 0.730 35 N CB -0.974 37.508 38.487 -0.008 0.000 0.894 35 N HN 0.372 nan 8.380 nan 0.000 0.544 36 P HA 0.051 nan 4.420 nan 0.000 0.268 36 P C -0.437 176.855 177.300 -0.014 0.000 1.205 36 P CA 0.464 63.548 63.100 -0.027 0.000 0.771 36 P CB 0.638 32.299 31.700 -0.065 0.000 0.858 37 Q N 2.467 122.269 119.800 0.002 0.000 2.348 37 Q HA 0.460 4.802 4.340 0.003 0.000 0.271 37 Q C -2.411 173.597 176.000 0.013 0.000 1.067 37 Q CA -2.437 53.371 55.803 0.007 0.000 0.839 37 Q CB 0.963 29.710 28.738 0.015 0.000 1.354 37 Q HN 0.300 nan 8.270 nan 0.000 0.447 38 P HA 0.047 nan 4.420 nan 0.000 0.265 38 P C 0.665 177.977 177.300 0.020 0.000 1.193 38 P CA 1.076 64.183 63.100 0.012 0.000 0.765 38 P CB 0.363 32.067 31.700 0.006 0.000 0.823 39 G N 1.513 110.329 108.800 0.026 0.000 2.195 39 G HA2 -0.225 3.737 3.960 0.003 0.000 0.246 39 G HA3 -0.225 3.737 3.960 0.003 0.000 0.246 39 G C 0.061 174.995 174.900 0.056 0.000 0.984 39 G CA -0.272 44.846 45.100 0.031 0.000 0.633 39 G HN 0.554 nan 8.290 nan 0.000 0.525 40 E N -0.265 119.976 120.200 0.068 0.000 2.343 40 E HA 0.531 4.883 4.350 0.003 0.000 0.269 40 E C -0.896 175.815 176.600 0.186 0.000 1.047 40 E CA -0.814 55.648 56.400 0.103 0.000 0.874 40 E CB 1.013 30.756 29.700 0.072 0.000 1.033 40 E HN 0.121 nan 8.360 nan 0.000 0.409 41 F N 4.186 124.144 119.950 0.015 0.000 2.388 41 F HA 0.440 4.965 4.527 -0.002 0.000 0.358 41 F C -0.952 174.867 175.800 0.031 0.000 1.122 41 F CA -1.086 56.923 58.000 0.014 0.000 1.056 41 F CB 0.188 39.195 39.000 0.013 0.000 1.155 41 F HN 0.258 nan 8.300 nan 0.000 0.461 42 I N 6.815 127.309 120.570 -0.126 0.000 2.608 42 I HA 0.346 4.518 4.170 0.003 0.000 0.295 42 I C -1.460 174.463 176.117 -0.324 0.000 1.049 42 I CA -1.288 59.879 61.300 -0.222 0.000 1.063 42 I CB 2.270 40.243 38.000 -0.045 0.000 1.248 42 I HN 0.412 nan 8.210 nan 0.000 0.424 43 L N 4.845 125.916 121.223 -0.254 0.000 2.313 43 L HA 0.486 4.828 4.340 0.003 0.000 0.283 43 L C -0.734 176.135 176.870 -0.001 0.000 1.013 43 L CA 0.009 54.747 54.840 -0.170 0.000 0.816 43 L CB 1.352 43.284 42.059 -0.212 0.000 1.236 43 L HN 0.451 nan 8.230 nan 0.000 0.419 44 D N 4.619 125.040 120.400 0.035 0.000 2.428 44 D HA 0.202 4.844 4.640 0.003 0.000 0.221 44 D C -1.041 175.312 176.300 0.088 0.000 1.123 44 D CA -0.219 53.884 54.000 0.171 0.000 0.869 44 D CB 0.607 41.507 40.800 0.168 0.000 1.032 44 D HN 0.476 nan 8.370 nan 0.000 0.506 45 L N 4.082 125.336 121.223 0.052 0.000 2.268 45 L HA 0.533 4.874 4.340 0.003 0.000 0.289 45 L C 0.877 177.745 176.870 -0.003 0.000 1.064 45 L CA 0.487 55.287 54.840 -0.066 0.000 0.824 45 L CB 0.589 42.563 42.059 -0.141 0.000 1.202 45 L HN 0.621 nan 8.230 nan 0.000 0.433 46 G N 3.121 111.921 108.800 -0.000 0.000 2.467 46 G HA2 -0.261 3.700 3.960 0.003 0.000 0.242 46 G HA3 -0.261 3.700 3.960 0.003 0.000 0.242 46 G C 0.755 175.703 174.900 0.081 0.000 1.127 46 G CA 0.047 45.163 45.100 0.027 0.000 0.924 46 G HN 1.165 nan 8.290 nan 0.000 0.499 47 C N -0.731 118.633 119.300 0.106 0.000 2.456 47 C HA 0.499 4.961 4.460 0.003 0.000 0.279 47 C C 2.715 177.781 174.990 0.128 0.000 1.427 47 C CA 0.752 59.867 59.018 0.162 0.000 1.778 47 C CB -1.253 26.636 27.740 0.249 0.000 1.842 47 C HN 2.470 nan 8.230 nan 0.000 0.531 48 G N 1.794 110.639 108.800 0.076 0.000 2.622 48 G HA2 -0.390 3.572 3.960 0.003 0.000 0.307 48 G HA3 -0.390 3.572 3.960 0.003 0.000 0.307 48 G C 0.894 175.797 174.900 0.005 0.000 1.226 48 G CA 2.251 47.377 45.100 0.044 0.000 0.997 48 G HN 1.245 nan 8.290 nan 0.000 0.551 49 T N -0.973 113.597 114.554 0.027 0.000 3.148 49 T HA 0.438 4.790 4.350 0.003 0.000 0.253 49 T C 2.247 176.993 174.700 0.077 0.000 1.134 49 T CA 1.414 63.514 62.100 -0.001 0.000 1.051 49 T CB 0.070 68.949 68.868 0.019 0.000 0.959 49 T HN 2.722 nan 8.240 nan 0.000 0.525 50 G N 1.056 109.927 108.800 0.118 0.000 2.157 50 G HA2 -0.315 3.647 3.960 0.003 0.000 0.248 50 G HA3 -0.315 3.647 3.960 0.003 0.000 0.248 50 G C 0.679 175.639 174.900 0.101 0.000 0.979 50 G CA 0.333 45.563 45.100 0.217 0.000 0.650 50 G HN 0.489 nan 8.290 nan 0.000 0.529 51 Q N -0.052 119.846 119.800 0.164 0.000 2.061 51 Q HA 0.109 4.450 4.340 0.003 0.000 0.204 51 Q C 2.801 178.796 176.000 -0.008 0.000 0.984 51 Q CA 1.914 57.778 55.803 0.102 0.000 0.846 51 Q CB -0.280 28.556 28.738 0.164 0.000 0.902 51 Q HN 0.688 nan 8.270 nan 0.000 0.421 52 L N -0.422 120.828 121.223 0.044 0.000 2.313 52 L HA -0.082 4.260 4.340 0.003 0.000 0.214 52 L C 1.961 178.770 176.870 -0.101 0.000 1.119 52 L CA 1.037 55.875 54.840 -0.004 0.000 0.809 52 L CB -0.543 41.584 42.059 0.113 0.000 0.933 52 L HN 0.279 nan 8.230 nan 0.000 0.449 53 T N -0.850 113.672 114.554 -0.052 0.000 2.777 53 T HA -0.232 4.119 4.350 0.003 0.000 0.266 53 T C 1.750 176.333 174.700 -0.196 0.000 1.040 53 T CA 1.425 63.475 62.100 -0.083 0.000 1.141 53 T CB -0.091 68.810 68.868 0.055 0.000 0.868 53 T HN 0.386 nan 8.240 nan 0.000 0.444 54 E N 0.799 120.803 120.200 -0.327 0.000 2.150 54 E HA -0.167 4.185 4.350 0.003 0.000 0.193 54 E C 1.994 178.482 176.600 -0.186 0.000 0.985 54 E CA 0.795 56.977 56.400 -0.363 0.000 0.814 54 E CB 0.111 29.468 29.700 -0.572 0.000 0.752 54 E HN 0.177 nan 8.360 nan 0.000 0.466 55 K N 0.477 120.783 120.400 -0.156 0.000 2.097 55 K HA -0.083 4.238 4.320 0.003 0.000 0.205 55 K C 2.185 178.706 176.600 -0.132 0.000 1.050 55 K CA 0.796 57.015 56.287 -0.113 0.000 0.938 55 K CB -0.282 32.161 32.500 -0.095 0.000 0.718 55 K HN 0.309 nan 8.250 nan 0.000 0.442 56 I N 1.145 121.608 120.570 -0.178 0.000 2.226 56 I HA -0.261 3.911 4.170 0.003 0.000 0.245 56 I C 2.393 178.446 176.117 -0.107 0.000 1.100 56 I CA 1.176 62.371 61.300 -0.175 0.000 1.374 56 I CB -0.363 37.501 38.000 -0.225 0.000 1.057 56 I HN 0.038 nan 8.210 nan 0.000 0.413 57 A N 0.035 122.793 122.820 -0.103 0.000 1.972 57 A HA -0.234 4.087 4.320 0.003 0.000 0.219 57 A C 2.212 179.767 177.584 -0.048 0.000 1.169 57 A CA 1.353 53.350 52.037 -0.067 0.000 0.635 57 A CB -0.536 18.417 19.000 -0.079 0.000 0.810 57 A HN 0.484 nan 8.150 nan 0.000 0.446 58 Q N 0.194 119.961 119.800 -0.055 0.000 2.364 58 Q HA -0.114 4.227 4.340 0.003 0.000 0.207 58 Q C 2.185 178.166 176.000 -0.031 0.000 0.970 58 Q CA 1.389 57.170 55.803 -0.037 0.000 0.888 58 Q CB -0.220 28.498 28.738 -0.033 0.000 0.951 58 Q HN 0.869 nan 8.270 nan 0.000 0.469 59 S N -1.273 114.404 115.700 -0.038 0.000 2.481 59 S HA 0.048 4.520 4.470 0.003 0.000 0.231 59 S C 1.557 176.147 174.600 -0.017 0.000 0.996 59 S CA 0.691 58.873 58.200 -0.029 0.000 0.942 59 S CB 0.242 63.419 63.200 -0.037 0.000 0.768 59 S HN 0.520 nan 8.310 nan 0.000 0.520 60 G N 0.563 109.354 108.800 -0.015 0.000 2.195 60 G HA2 -0.035 3.927 3.960 0.003 0.000 0.224 60 G HA3 -0.035 3.927 3.960 0.003 0.000 0.224 60 G C 0.260 175.164 174.900 0.006 0.000 0.990 60 G CA -0.088 45.009 45.100 -0.005 0.000 0.639 60 G HN 1.231 nan 8.290 nan 0.000 0.514 61 A N 0.277 123.101 122.820 0.007 0.000 2.425 61 A HA 0.559 4.881 4.320 0.003 0.000 0.242 61 A C 0.524 178.140 177.584 0.054 0.000 1.077 61 A CA 0.701 52.757 52.037 0.032 0.000 0.781 61 A CB 0.350 19.364 19.000 0.023 0.000 1.020 61 A HN 0.625 nan 8.150 nan 0.000 0.494 62 E N 1.187 121.449 120.200 0.104 0.000 2.152 62 E HA 0.418 4.770 4.350 0.003 0.000 0.285 62 E C -1.073 175.688 176.600 0.268 0.000 1.043 62 E CA -0.235 56.247 56.400 0.136 0.000 0.839 62 E CB 0.854 30.592 29.700 0.064 0.000 1.069 62 E HN 0.471 nan 8.360 nan 0.000 0.399 63 V N 5.449 125.470 119.914 0.178 0.000 2.960 63 V HA 0.610 4.732 4.120 0.003 0.000 0.315 63 V C -1.429 174.757 176.094 0.153 0.000 1.087 63 V CA -0.842 61.543 62.300 0.142 0.000 0.982 63 V CB 1.929 33.744 31.823 -0.014 0.000 1.039 63 V HN 0.662 nan 8.190 nan 0.000 0.437 64 L N 4.597 125.880 121.223 0.100 0.000 2.438 64 L HA 0.934 5.276 4.340 0.003 0.000 0.270 64 L C -0.099 176.749 176.870 -0.036 0.000 0.972 64 L CA 0.302 55.169 54.840 0.047 0.000 0.831 64 L CB 1.721 43.887 42.059 0.179 0.000 1.273 64 L HN 0.768 nan 8.230 nan 0.000 0.405 65 G N 1.989 110.730 108.800 -0.097 0.000 2.356 65 G HA2 0.609 4.571 3.960 0.003 0.000 0.322 65 G HA3 0.609 4.571 3.960 0.003 0.000 0.322 65 G C -0.757 174.264 174.900 0.202 0.000 1.125 65 G CA 0.049 45.214 45.100 0.107 0.000 0.885 65 G HN 0.794 nan 8.290 nan 0.000 0.467 66 T N -0.894 113.730 114.554 0.116 0.000 2.900 66 T HA 0.677 5.029 4.350 0.003 0.000 0.295 66 T C -1.496 173.228 174.700 0.039 0.000 1.044 66 T CA -0.890 61.250 62.100 0.067 0.000 0.995 66 T CB 2.846 71.687 68.868 -0.045 0.000 1.072 66 T HN 0.418 nan 8.240 nan 0.000 0.473 67 D N 0.843 121.264 120.400 0.035 0.000 2.661 67 D HA 0.239 4.880 4.640 0.003 0.000 0.228 67 D C 0.277 176.572 176.300 -0.009 0.000 1.183 67 D CA -0.533 53.470 54.000 0.004 0.000 0.844 67 D CB 2.152 42.956 40.800 0.005 0.000 1.555 67 D HN 0.643 nan 8.370 nan 0.000 0.453 68 N N 0.864 119.547 118.700 -0.029 0.000 2.446 68 N HA 0.007 4.749 4.740 0.003 0.000 0.179 68 N C 0.038 175.525 175.510 -0.038 0.000 1.054 68 N CA 0.001 53.035 53.050 -0.028 0.000 0.905 68 N CB 0.060 38.526 38.487 -0.036 0.000 0.973 68 N HN 0.271 nan 8.380 nan 0.000 0.448 69 A N 0.150 122.938 122.820 -0.052 0.000 2.269 69 A HA 0.729 5.050 4.320 0.003 0.000 0.302 69 A C 1.221 178.779 177.584 -0.044 0.000 1.266 69 A CA -0.156 51.845 52.037 -0.060 0.000 0.894 69 A CB 0.628 19.577 19.000 -0.086 0.000 1.147 69 A HN 0.319 nan 8.150 nan 0.000 0.537 70 A N 2.679 125.477 122.820 -0.036 0.000 2.019 70 A HA 0.078 4.399 4.320 0.003 0.000 0.219 70 A C 1.708 179.268 177.584 -0.040 0.000 1.164 70 A CA 1.873 53.894 52.037 -0.027 0.000 0.644 70 A CB -1.118 17.870 19.000 -0.019 0.000 0.805 70 A HN 1.114 nan 8.150 nan 0.000 0.449 74 E N 1.951 122.096 120.200 -0.093 0.000 2.038 74 E HA -0.299 4.052 4.350 0.003 0.000 0.195 74 E C 1.926 178.456 176.600 -0.117 0.000 1.000 74 E CA 2.184 58.536 56.400 -0.080 0.000 0.803 74 E CB 0.285 29.948 29.700 -0.061 0.000 0.750 74 E HN 0.160 nan 8.360 nan 0.000 0.448 75 K N 0.668 120.990 120.400 -0.130 0.000 2.057 75 K HA -0.076 4.246 4.320 0.003 0.000 0.207 75 K C 1.778 178.255 176.600 -0.204 0.000 1.049 75 K CA 1.532 57.735 56.287 -0.140 0.000 0.931 75 K CB -0.618 31.815 32.500 -0.112 0.000 0.714 75 K HN 0.200 nan 8.250 nan 0.000 0.440 76 A N 0.743 123.374 122.820 -0.315 0.000 1.908 76 A HA -0.178 4.144 4.320 0.003 0.000 0.218 76 A C 2.144 179.431 177.584 -0.495 0.000 1.181 76 A CA 1.813 53.510 52.037 -0.568 0.000 0.627 76 A CB -0.482 17.796 19.000 -1.203 0.000 0.818 76 A HN 0.370 nan 8.150 nan 0.000 0.445 77 R N -0.765 119.536 120.500 -0.332 0.000 2.148 77 R HA -0.096 4.246 4.340 0.003 0.000 0.227 77 R C 2.412 178.683 176.300 -0.048 0.000 1.103 77 R CA 1.453 57.526 56.100 -0.045 0.000 0.983 77 R CB -0.215 30.094 30.300 0.014 0.000 0.874 77 R HN 0.701 nan 8.270 nan 0.000 0.451 78 Q N -0.070 119.661 119.800 -0.115 0.000 2.083 78 Q HA -0.061 4.281 4.340 0.003 0.000 0.198 78 Q C 1.627 177.519 176.000 -0.181 0.000 0.969 78 Q CA 0.950 56.681 55.803 -0.121 0.000 0.838 78 Q CB 0.021 28.689 28.738 -0.116 0.000 0.900 78 Q HN 0.291 nan 8.270 nan 0.000 0.436 79 N N -0.129 118.403 118.700 -0.281 0.000 2.142 79 N HA -0.108 4.634 4.740 0.003 0.000 0.186 79 N C -0.199 174.826 175.510 -0.808 0.000 1.023 79 N CA 1.195 53.881 53.050 -0.606 0.000 0.852 79 N CB 0.135 38.135 38.487 -0.812 0.000 0.998 79 N HN 0.233 nan 8.380 nan 0.000 0.424 80 Y N -1.107 119.231 120.300 0.063 0.000 2.662 80 Y HA 0.368 4.919 4.550 0.002 0.000 0.358 80 Y C -1.887 174.082 175.900 0.115 0.000 1.041 80 Y CA -2.009 56.178 58.100 0.145 0.000 1.184 80 Y CB 1.743 40.368 38.460 0.276 0.000 1.114 80 Y HN -0.043 nan 8.280 nan 0.000 0.650 81 P HA -0.128 nan 4.420 nan 0.000 0.225 81 P C 0.927 178.062 177.300 -0.275 0.000 1.148 81 P CA 1.678 64.693 63.100 -0.141 0.000 0.779 81 P CB 0.267 31.781 31.700 -0.311 0.000 0.780 82 H N -2.196 116.896 119.070 0.038 0.000 2.551 82 H HA 0.234 4.791 4.556 0.003 0.000 0.271 82 H C 1.025 176.212 175.328 -0.235 0.000 0.984 82 H CA 0.113 56.123 56.048 -0.063 0.000 1.164 82 H CB 0.357 30.112 29.762 -0.012 0.000 1.437 82 H HN 0.175 nan 8.280 nan 0.000 0.550 83 L N 0.585 121.731 121.223 -0.127 0.000 2.416 83 L HA 0.299 4.640 4.340 0.003 0.000 0.263 83 L C 0.267 176.702 176.870 -0.725 0.000 1.065 83 L CA -0.791 53.794 54.840 -0.424 0.000 0.798 83 L CB 1.017 42.877 42.059 -0.333 0.000 1.267 83 L HN 0.141 nan 8.230 nan 0.000 0.467 84 H N 0.600 119.406 119.070 -0.440 0.000 2.505 84 H HA 0.509 5.067 4.556 0.004 0.000 0.338 84 H C -1.241 173.739 175.328 -0.581 0.000 1.057 84 H CA -0.317 55.544 56.048 -0.311 0.000 1.202 84 H CB 1.507 31.187 29.762 -0.137 0.000 1.466 84 H HN 0.239 nan 8.280 nan 0.000 0.499 85 F N 0.859 120.898 119.950 0.148 0.000 2.603 85 F HA 0.395 4.923 4.527 0.001 0.000 0.317 85 F C 0.133 175.984 175.800 0.085 0.000 1.066 85 F CA -0.665 57.395 58.000 0.099 0.000 0.941 85 F CB 2.220 41.264 39.000 0.072 0.000 1.291 85 F HN 0.361 nan 8.300 nan 0.000 0.472 86 D N 0.050 120.615 120.400 0.275 0.000 2.623 86 D HA 0.388 5.029 4.640 0.003 0.000 0.241 86 D C -1.455 174.913 176.300 0.114 0.000 1.241 86 D CA -0.272 53.824 54.000 0.160 0.000 0.788 86 D CB 3.250 44.122 40.800 0.121 0.000 1.413 86 D HN 0.149 nan 8.370 nan 0.000 0.429 87 V N 0.848 120.809 119.914 0.078 0.000 2.498 87 V HA 0.748 4.870 4.120 0.003 0.000 0.279 87 V C 0.231 176.353 176.094 0.048 0.000 1.048 87 V CA 0.046 62.375 62.300 0.048 0.000 0.967 87 V CB 0.876 32.718 31.823 0.032 0.000 0.988 87 V HN 0.722 nan 8.190 nan 0.000 0.473 88 A N 3.585 126.424 122.820 0.032 0.000 2.605 88 A HA 0.583 4.904 4.320 0.003 0.000 0.294 88 A C -1.419 176.187 177.584 0.037 0.000 1.062 88 A CA -0.634 51.431 52.037 0.046 0.000 0.682 88 A CB 1.644 20.672 19.000 0.046 0.000 1.278 88 A HN 0.654 nan 8.150 nan 0.000 0.410 89 D N 1.590 122.038 120.400 0.080 0.000 2.274 89 D HA 0.524 5.166 4.640 0.003 0.000 0.239 89 D C 1.248 177.649 176.300 0.167 0.000 1.104 89 D CA 0.412 54.462 54.000 0.083 0.000 0.840 89 D CB 1.835 42.676 40.800 0.069 0.000 1.100 89 D HN 0.643 nan 8.370 nan 0.000 0.477 90 A N 4.842 127.735 122.820 0.122 0.000 2.032 90 A HA -0.206 4.115 4.320 0.003 0.000 0.221 90 A C 1.968 179.719 177.584 0.278 0.000 1.165 90 A CA 1.261 53.415 52.037 0.196 0.000 0.645 90 A CB -0.149 18.897 19.000 0.077 0.000 0.807 90 A HN 0.665 nan 8.150 nan 0.000 0.453 91 R N -0.533 120.059 120.500 0.153 0.000 2.153 91 R HA -0.050 4.291 4.340 0.003 0.000 0.218 91 R C 0.593 176.922 176.300 0.047 0.000 1.072 91 R CA 1.306 57.455 56.100 0.082 0.000 0.990 91 R CB -0.049 30.276 30.300 0.041 0.000 0.889 91 R HN 0.811 nan 8.270 nan 0.000 0.452 92 N N -0.594 118.155 118.700 0.080 0.000 2.142 92 N HA -0.028 4.713 4.740 0.003 0.000 0.233 92 N C -0.140 175.370 175.510 0.000 0.000 1.335 92 N CA -0.670 52.379 53.050 -0.002 0.000 0.837 92 N CB -0.497 37.994 38.487 0.007 0.000 1.238 92 N HN 0.072 nan 8.380 nan 0.000 0.501 93 F N 1.242 121.191 119.950 -0.002 0.000 2.539 93 F HA 0.487 5.015 4.527 0.001 0.000 0.340 93 F C 0.319 176.122 175.800 0.005 0.000 1.185 93 F CA -0.563 57.440 58.000 0.005 0.000 1.333 93 F CB 0.674 39.679 39.000 0.008 0.000 1.152 93 F HN -0.135 nan 8.300 nan 0.000 0.602 94 R N 1.605 122.184 120.500 0.132 0.000 2.698 94 R HA 0.690 5.032 4.340 0.003 0.000 0.275 94 R C -1.465 174.954 176.300 0.199 0.000 1.001 94 R CA -1.202 54.918 56.100 0.035 0.000 0.896 94 R CB 2.487 32.784 30.300 -0.005 0.000 1.218 94 R HN 0.788 nan 8.270 nan 0.000 0.462 95 V N -1.414 118.598 119.914 0.163 0.000 2.769 95 V HA 0.409 4.531 4.120 0.003 0.000 0.312 95 V C 0.044 176.222 176.094 0.140 0.000 1.061 95 V CA -0.758 61.659 62.300 0.196 0.000 0.931 95 V CB 2.167 34.136 31.823 0.244 0.000 1.010 95 V HN 0.646 nan 8.190 nan 0.000 0.433 96 D N 1.294 121.783 120.400 0.147 0.000 2.224 96 D HA 0.027 4.668 4.640 0.003 0.000 0.205 96 D C 0.789 177.144 176.300 0.092 0.000 0.965 96 D CA 1.497 55.553 54.000 0.093 0.000 0.852 96 D CB 0.053 40.888 40.800 0.059 0.000 0.947 96 D HN 0.761 nan 8.370 nan 0.000 0.494 97 K N -0.478 120.022 120.400 0.166 0.000 2.464 97 K HA 0.616 4.937 4.320 0.003 0.000 0.253 97 K C -3.229 173.519 176.600 0.246 0.000 0.933 97 K CA -2.031 54.352 56.287 0.159 0.000 0.801 97 K CB 0.997 33.552 32.500 0.090 0.000 1.271 97 K HN -0.260 nan 8.250 nan 0.000 0.430 98 P HA 0.235 nan 4.420 nan 0.000 0.269 98 P C -0.609 176.800 177.300 0.182 0.000 1.209 98 P CA -0.375 62.801 63.100 0.126 0.000 0.776 98 P CB 0.326 32.066 31.700 0.067 0.000 0.876 99 L N 2.373 123.639 121.223 0.072 0.000 2.360 99 L HA 0.286 4.627 4.340 0.003 0.000 0.271 99 L C 1.329 178.217 176.870 0.031 0.000 1.057 99 L CA -0.350 54.477 54.840 -0.022 0.000 0.803 99 L CB 0.847 42.805 42.059 -0.168 0.000 1.207 99 L HN 0.344 nan 8.230 nan 0.000 0.445 100 D N 1.201 121.625 120.400 0.041 0.000 2.249 100 D HA 0.144 4.785 4.640 0.003 0.000 0.205 100 D C 0.283 176.622 176.300 0.065 0.000 0.962 100 D CA 0.722 54.760 54.000 0.063 0.000 0.860 100 D CB 0.778 41.624 40.800 0.077 0.000 0.955 100 D HN 0.558 nan 8.370 nan 0.000 0.505 101 A N 0.029 122.871 122.820 0.036 0.000 2.605 101 A HA 0.506 4.827 4.320 0.003 0.000 0.294 101 A C -1.437 176.194 177.584 0.079 0.000 1.062 101 A CA -0.559 51.532 52.037 0.090 0.000 0.682 101 A CB 1.695 20.753 19.000 0.098 0.000 1.278 101 A HN -0.108 nan 8.150 nan 0.000 0.410 102 V N 1.593 121.622 119.914 0.192 0.000 2.487 102 V HA 0.607 4.729 4.120 0.003 0.000 0.298 102 V C -0.974 175.352 176.094 0.386 0.000 1.028 102 V CA -0.310 62.126 62.300 0.227 0.000 0.860 102 V CB 1.325 33.261 31.823 0.190 0.000 0.991 102 V HN 0.867 nan 8.190 nan 0.000 0.427 103 F N 3.852 123.889 119.950 0.146 0.000 2.495 103 F HA 0.789 5.317 4.527 0.001 0.000 0.327 103 F C 0.006 175.893 175.800 0.144 0.000 1.103 103 F CA -0.007 58.070 58.000 0.130 0.000 0.949 103 F CB 1.979 41.014 39.000 0.059 0.000 1.142 103 F HN 0.447 nan 8.300 nan 0.000 0.457 104 S N 4.965 120.380 115.700 -0.474 0.000 2.649 104 S HA 0.381 4.853 4.470 0.003 0.000 0.274 104 S C -1.931 172.403 174.600 -0.444 0.000 1.176 104 S CA -0.656 57.369 58.200 -0.292 0.000 0.988 104 S CB 0.784 64.014 63.200 0.049 0.000 1.071 104 S HN 0.799 nan 8.310 nan 0.000 0.478 105 N N 3.063 121.571 118.700 -0.320 0.000 2.354 105 N HA 0.776 5.517 4.740 0.003 0.000 0.287 105 N C -0.197 175.328 175.510 0.026 0.000 1.016 105 N CA 0.776 53.739 53.050 -0.145 0.000 0.871 105 N CB 1.524 39.971 38.487 -0.066 0.000 1.299 105 N HN 1.214 nan 8.380 nan 0.000 0.482 109 H N -1.824 117.224 119.070 -0.037 0.000 2.546 109 H HA -0.028 4.530 4.556 0.004 0.000 0.277 109 H C 1.212 176.610 175.328 0.117 0.000 1.004 109 H CA 0.703 56.842 56.048 0.152 0.000 1.231 109 H CB -0.181 29.745 29.762 0.273 0.000 1.382 109 H HN 0.487 nan 8.280 nan 0.000 0.580 110 W N 1.617 123.007 121.300 0.150 0.000 2.905 110 W HA 0.177 4.838 4.660 0.003 0.000 0.251 110 W C 0.333 176.894 176.519 0.070 0.000 1.305 110 W CA -0.063 57.400 57.345 0.198 0.000 1.465 110 W CB 0.579 30.107 29.460 0.114 0.000 1.122 110 W HN -0.115 nan 8.180 nan 0.000 0.659 111 V N 1.942 121.977 119.914 0.201 0.000 2.320 111 V HA 0.075 4.197 4.120 0.003 0.000 0.265 111 V C 0.855 176.944 176.094 -0.007 0.000 1.048 111 V CA -0.392 61.956 62.300 0.080 0.000 0.865 111 V CB 0.717 32.551 31.823 0.020 0.000 1.043 111 V HN 0.049 nan 8.190 nan 0.000 0.474 112 K N 2.377 122.771 120.400 -0.009 0.000 2.487 112 K HA 0.061 4.382 4.320 0.003 0.000 0.192 112 K C 0.031 176.538 176.600 -0.155 0.000 1.027 112 K CA 0.390 56.626 56.287 -0.085 0.000 1.054 112 K CB 0.281 32.770 32.500 -0.018 0.000 0.824 112 K HN 0.581 nan 8.250 nan 0.000 0.510 113 E N 0.488 120.615 120.200 -0.123 0.000 3.170 113 E HA 0.064 4.415 4.350 0.003 0.000 0.212 113 E C -1.993 174.538 176.600 -0.114 0.000 1.143 113 E CA -1.776 54.561 56.400 -0.105 0.000 1.139 113 E CB 0.853 30.523 29.700 -0.049 0.000 1.346 113 E HN 0.006 nan 8.360 nan 0.000 0.432 114 P HA -0.159 nan 4.420 nan 0.000 0.218 114 P C 0.523 177.819 177.300 -0.006 0.000 1.149 114 P CA 1.044 64.080 63.100 -0.107 0.000 0.817 114 P CB 0.542 32.099 31.700 -0.238 0.000 0.785 115 E N 0.509 120.687 120.200 -0.037 0.000 2.153 115 E HA -0.092 4.260 4.350 0.003 0.000 0.194 115 E C 2.260 178.849 176.600 -0.018 0.000 0.988 115 E CA 1.473 57.861 56.400 -0.020 0.000 0.811 115 E CB -1.102 28.581 29.700 -0.027 0.000 0.746 115 E HN 0.230 nan 8.360 nan 0.000 0.466 116 A N 1.038 123.844 122.820 -0.023 0.000 1.897 116 A HA 0.021 4.342 4.320 0.003 0.000 0.215 116 A C 2.360 179.938 177.584 -0.011 0.000 1.181 116 A CA 1.583 53.607 52.037 -0.023 0.000 0.620 116 A CB -0.771 18.217 19.000 -0.020 0.000 0.821 116 A HN 0.286 nan 8.150 nan 0.000 0.443 117 A N 0.027 122.858 122.820 0.019 0.000 1.877 117 A HA -0.075 4.247 4.320 0.003 0.000 0.216 117 A C 2.118 179.721 177.584 0.032 0.000 1.186 117 A CA 1.508 53.581 52.037 0.060 0.000 0.620 117 A CB -0.619 18.426 19.000 0.074 0.000 0.822 117 A HN 0.475 nan 8.150 nan 0.000 0.443 118 I N -0.239 120.350 120.570 0.031 0.000 2.226 118 I HA -0.300 3.871 4.170 0.003 0.000 0.245 118 I C 2.965 179.125 176.117 0.072 0.000 1.100 118 I CA 1.064 62.394 61.300 0.049 0.000 1.374 118 I CB -0.288 37.749 38.000 0.061 0.000 1.057 118 I HN 0.374 nan 8.210 nan 0.000 0.413 119 A N -0.063 122.760 122.820 0.004 0.000 1.902 119 A HA -0.194 4.128 4.320 0.003 0.000 0.217 119 A C 2.467 180.010 177.584 -0.069 0.000 1.181 119 A CA 2.184 54.202 52.037 -0.032 0.000 0.623 119 A CB -0.691 18.275 19.000 -0.058 0.000 0.818 119 A HN 0.392 nan 8.150 nan 0.000 0.443 120 S N -0.264 115.347 115.700 -0.148 0.000 2.383 120 S HA -0.065 4.407 4.470 0.003 0.000 0.227 120 S C 1.761 176.108 174.600 -0.421 0.000 1.026 120 S CA 1.357 59.311 58.200 -0.409 0.000 0.981 120 S CB -0.441 62.365 63.200 -0.657 0.000 0.818 120 S HN 0.546 nan 8.310 nan 0.000 0.472 121 I N 0.782 121.284 120.570 -0.113 0.000 2.252 121 I HA -0.189 3.982 4.170 0.003 0.000 0.245 121 I C 2.557 178.744 176.117 0.115 0.000 1.102 121 I CA 1.284 62.613 61.300 0.049 0.000 1.385 121 I CB -0.444 37.450 38.000 -0.176 0.000 1.064 121 I HN 0.403 nan 8.210 nan 0.000 0.414 122 H N 1.718 120.813 119.070 0.042 0.000 2.353 122 H HA -0.232 4.324 4.556 0.001 0.000 0.300 122 H C 2.238 177.488 175.328 -0.130 0.000 1.090 122 H CA 2.210 58.187 56.048 -0.118 0.000 1.327 122 H CB 0.118 29.686 29.762 -0.324 0.000 1.383 122 H HN 0.536 nan 8.280 nan 0.000 0.508 123 Q N -0.066 119.692 119.800 -0.070 0.000 2.230 123 Q HA 0.021 4.363 4.340 0.003 0.000 0.202 123 Q C 2.173 178.100 176.000 -0.122 0.000 0.963 123 Q CA 1.068 56.800 55.803 -0.117 0.000 0.866 123 Q CB -0.159 28.522 28.738 -0.096 0.000 0.931 123 Q HN 0.352 nan 8.270 nan 0.000 0.452 124 A N 0.985 123.741 122.820 -0.108 0.000 2.066 124 A HA 0.161 4.483 4.320 0.003 0.000 0.218 124 A C 0.980 178.564 177.584 -0.000 0.000 1.157 124 A CA 0.190 52.210 52.037 -0.028 0.000 0.670 124 A CB -0.169 18.875 19.000 0.074 0.000 0.804 124 A HN 0.343 nan 8.150 nan 0.000 0.453 125 L N 0.477 121.682 121.223 -0.032 0.000 2.375 125 L HA 0.236 4.577 4.340 0.003 0.000 0.271 125 L C 0.247 177.083 176.870 -0.058 0.000 1.107 125 L CA -0.651 54.179 54.840 -0.016 0.000 0.806 125 L CB 1.183 43.259 42.059 0.028 0.000 1.146 125 L HN 0.174 nan 8.230 nan 0.000 0.447 126 K N 0.910 121.304 120.400 -0.011 0.000 2.230 126 K HA 0.162 4.483 4.320 0.003 0.000 0.253 126 K C -0.032 176.544 176.600 -0.040 0.000 1.008 126 K CA -0.423 55.855 56.287 -0.016 0.000 0.910 126 K CB 0.475 32.987 32.500 0.021 0.000 0.994 126 K HN 0.505 nan 8.250 nan 0.000 0.495 127 S N 0.517 116.191 115.700 -0.043 0.000 2.549 127 S HA 0.214 4.686 4.470 0.003 0.000 0.286 127 S C 1.177 175.780 174.600 0.005 0.000 1.314 127 S CA 0.538 58.714 58.200 -0.039 0.000 1.062 127 S CB 0.706 63.888 63.200 -0.030 0.000 0.865 127 S HN 0.895 nan 8.310 nan 0.000 0.498 128 G N 2.316 111.132 108.800 0.027 0.000 2.199 128 G HA2 -0.190 3.771 3.960 0.003 0.000 0.254 128 G HA3 -0.190 3.771 3.960 0.003 0.000 0.254 128 G C 0.430 175.380 174.900 0.082 0.000 0.982 128 G CA -0.188 44.947 45.100 0.057 0.000 0.632 128 G HN 1.126 nan 8.290 nan 0.000 0.529 129 G N 0.178 109.026 108.800 0.081 0.000 2.544 129 G HA2 0.556 4.518 3.960 0.003 0.000 0.242 129 G HA3 0.556 4.518 3.960 0.003 0.000 0.242 129 G C 0.320 175.331 174.900 0.185 0.000 1.247 129 G CA 0.341 45.507 45.100 0.110 0.000 0.840 129 G HN 1.098 nan 8.290 nan 0.000 0.578 130 R N -0.059 120.555 120.500 0.190 0.000 2.740 130 R HA 0.658 4.999 4.340 0.003 0.000 0.282 130 R C -1.816 174.659 176.300 0.292 0.000 0.969 130 R CA -0.973 55.264 56.100 0.228 0.000 0.918 130 R CB 1.861 32.252 30.300 0.152 0.000 1.175 130 R HN 0.325 nan 8.270 nan 0.000 0.464 131 F N 2.741 122.736 119.950 0.075 0.000 2.427 131 F HA 0.473 5.004 4.527 0.007 0.000 0.348 131 F C -1.556 174.251 175.800 0.011 0.000 1.125 131 F CA -1.346 56.662 58.000 0.015 0.000 0.989 131 F CB 1.662 40.572 39.000 -0.150 0.000 1.165 131 F HN 0.271 nan 8.300 nan 0.000 0.442 132 V N 5.981 125.820 119.914 -0.126 0.000 2.444 132 V HA 0.895 5.016 4.120 0.003 0.000 0.294 132 V C -0.423 175.440 176.094 -0.385 0.000 1.022 132 V CA -0.437 61.732 62.300 -0.219 0.000 0.850 132 V CB 0.967 32.814 31.823 0.040 0.000 0.992 132 V HN 1.053 nan 8.190 nan 0.000 0.426 133 A N 4.182 126.735 122.820 -0.445 0.000 2.572 133 A HA 0.914 5.235 4.320 0.003 0.000 0.295 133 A C -1.047 176.456 177.584 -0.135 0.000 1.072 133 A CA -0.614 51.231 52.037 -0.320 0.000 0.691 133 A CB 2.140 20.947 19.000 -0.321 0.000 1.291 133 A HN 0.766 nan 8.150 nan 0.000 0.404 134 E N 0.326 120.491 120.200 -0.058 0.000 2.314 134 E HA 0.747 5.099 4.350 0.003 0.000 0.272 134 E C -1.479 175.198 176.600 0.129 0.000 0.884 134 E CA -0.519 55.862 56.400 -0.032 0.000 0.753 134 E CB 1.605 31.291 29.700 -0.024 0.000 1.213 134 E HN 0.895 nan 8.360 nan 0.000 0.432 135 F N 0.119 120.011 119.950 -0.097 0.000 3.052 135 F HA 0.619 5.149 4.527 0.005 0.000 0.323 135 F C -0.185 175.569 175.800 -0.077 0.000 1.178 135 F CA -1.000 57.003 58.000 0.004 0.000 0.892 135 F CB 0.225 39.265 39.000 0.067 0.000 1.416 135 F HN 0.413 nan 8.300 nan 0.000 0.488 136 G N 0.215 109.111 108.800 0.160 0.000 2.340 136 G HA2 0.465 4.427 3.960 0.003 0.000 0.245 136 G HA3 0.465 4.427 3.960 0.003 0.000 0.245 136 G C -0.179 174.518 174.900 -0.339 0.000 1.294 136 G CA 0.196 45.090 45.100 -0.344 0.000 0.896 136 G HN 1.109 nan 8.290 nan 0.000 0.522 137 G N 0.756 109.222 108.800 -0.557 0.000 2.735 137 G HA2 0.532 4.494 3.960 0.003 0.000 0.301 137 G HA3 0.532 4.494 3.960 0.003 0.000 0.301 137 G C -0.228 174.457 174.900 -0.358 0.000 1.279 137 G CA -1.017 43.822 45.100 -0.436 0.000 1.019 137 G HN 0.713 nan 8.290 nan 0.000 0.497 138 K N -0.431 119.837 120.400 -0.219 0.000 2.504 138 K HA 0.302 4.624 4.320 0.003 0.000 0.278 138 K C 1.231 177.710 176.600 -0.202 0.000 1.025 138 K CA 1.453 57.658 56.287 -0.136 0.000 1.093 138 K CB -0.190 32.253 32.500 -0.095 0.000 0.873 138 K HN 1.361 nan 8.250 nan 0.000 0.483 139 G N 2.516 111.207 108.800 -0.181 0.000 2.176 139 G HA2 -0.275 3.687 3.960 0.003 0.000 0.232 139 G HA3 -0.275 3.687 3.960 0.003 0.000 0.232 139 G C 0.017 174.706 174.900 -0.352 0.000 0.986 139 G CA 0.054 45.019 45.100 -0.224 0.000 0.643 139 G HN 0.736 nan 8.290 nan 0.000 0.522 140 N N 1.051 119.427 118.700 -0.539 0.000 2.412 140 N HA 0.267 5.009 4.740 0.003 0.000 0.254 140 N C 1.725 176.889 175.510 -0.577 0.000 1.232 140 N CA 0.620 53.228 53.050 -0.737 0.000 0.880 140 N CB -0.104 37.517 38.487 -1.445 0.000 1.076 140 N HN 1.407 nan 8.380 nan 0.000 0.458 141 I N -0.709 119.575 120.570 -0.477 0.000 6.224 141 I HA -0.412 3.760 4.170 0.003 0.000 0.126 141 I C 1.142 177.051 176.117 -0.348 0.000 1.640 141 I CA 0.948 61.994 61.300 -0.424 0.000 2.446 141 I CB -1.186 36.559 38.000 -0.424 0.000 3.098 141 I HN 0.662 nan 8.210 nan 0.000 0.277 142 K N 1.396 121.559 120.400 -0.395 0.000 2.059 142 K HA -0.228 4.093 4.320 0.003 0.000 0.212 142 K C 1.616 177.981 176.600 -0.392 0.000 1.050 142 K CA 2.730 58.764 56.287 -0.421 0.000 0.927 142 K CB -0.222 31.912 32.500 -0.611 0.000 0.714 142 K HN 0.679 nan 8.250 nan 0.000 0.447 143 Y N 0.690 120.880 120.300 -0.184 0.000 2.286 143 Y HA -0.028 4.523 4.550 0.003 0.000 0.293 143 Y C 2.121 177.888 175.900 -0.223 0.000 1.124 143 Y CA 0.675 58.674 58.100 -0.168 0.000 1.178 143 Y CB -0.238 38.139 38.460 -0.138 0.000 1.010 143 Y HN 0.030 nan 8.280 nan 0.000 0.536 144 I N -0.600 119.864 120.570 -0.176 0.000 2.226 144 I HA -0.320 3.852 4.170 0.003 0.000 0.245 144 I C 2.149 178.080 176.117 -0.311 0.000 1.100 144 I CA 1.390 62.503 61.300 -0.313 0.000 1.374 144 I CB -0.515 37.129 38.000 -0.593 0.000 1.057 144 I HN 0.193 nan 8.210 nan 0.000 0.413 145 L N 0.292 121.325 121.223 -0.316 0.000 2.046 145 L HA -0.210 4.132 4.340 0.003 0.000 0.208 145 L C 2.565 179.031 176.870 -0.673 0.000 1.077 145 L CA 1.452 55.989 54.840 -0.505 0.000 0.747 145 L CB -0.506 41.353 42.059 -0.333 0.000 0.896 145 L HN 0.259 nan 8.230 nan 0.000 0.432 146 E N -0.046 119.971 120.200 -0.305 0.000 2.077 146 E HA -0.241 4.111 4.350 0.003 0.000 0.193 146 E C 2.272 178.820 176.600 -0.087 0.000 0.989 146 E CA 1.205 57.540 56.400 -0.108 0.000 0.800 146 E CB -0.162 29.565 29.700 0.046 0.000 0.746 146 E HN 0.514 nan 8.360 nan 0.000 0.452 147 A N 1.171 123.923 122.820 -0.113 0.000 1.902 147 A HA -0.154 4.168 4.320 0.003 0.000 0.217 147 A C 2.197 179.707 177.584 -0.123 0.000 1.181 147 A CA 0.993 52.976 52.037 -0.089 0.000 0.623 147 A CB -0.602 18.340 19.000 -0.096 0.000 0.818 147 A HN 0.124 nan 8.150 nan 0.000 0.443 148 L N -1.704 119.367 121.223 -0.253 0.000 2.017 148 L HA -0.218 4.124 4.340 0.003 0.000 0.208 148 L C 2.626 179.443 176.870 -0.088 0.000 1.073 148 L CA 1.403 56.071 54.840 -0.287 0.000 0.745 148 L CB -0.647 41.006 42.059 -0.678 0.000 0.894 148 L HN 0.464 nan 8.230 nan 0.000 0.432 149 Y N -0.518 119.752 120.300 -0.049 0.000 2.181 149 Y HA -0.246 4.305 4.550 0.002 0.000 0.288 149 Y C 2.580 178.506 175.900 0.044 0.000 1.146 149 Y CA 0.999 59.124 58.100 0.042 0.000 1.164 149 Y CB -1.178 37.327 38.460 0.075 0.000 0.982 149 Y HN 0.330 nan 8.280 nan 0.000 0.515 150 N N 0.612 119.418 118.700 0.177 0.000 2.166 150 N HA -0.177 4.565 4.740 0.003 0.000 0.186 150 N C 1.902 177.462 175.510 0.084 0.000 1.019 150 N CA 1.316 54.437 53.050 0.118 0.000 0.856 150 N CB -0.089 38.443 38.487 0.075 0.000 0.993 150 N HN 0.339 nan 8.380 nan 0.000 0.426 151 A N 1.445 124.298 122.820 0.056 0.000 1.898 151 A HA -0.017 4.305 4.320 0.003 0.000 0.216 151 A C 2.491 180.106 177.584 0.052 0.000 1.181 151 A CA 0.688 52.748 52.037 0.037 0.000 0.620 151 A CB -0.612 18.393 19.000 0.009 0.000 0.819 151 A HN 0.320 nan 8.150 nan 0.000 0.442 152 L N -1.021 120.252 121.223 0.084 0.000 2.017 152 L HA -0.198 4.143 4.340 0.003 0.000 0.208 152 L C 2.639 179.531 176.870 0.036 0.000 1.073 152 L CA 1.723 56.611 54.840 0.081 0.000 0.745 152 L CB -0.487 41.664 42.059 0.153 0.000 0.894 152 L HN 0.413 nan 8.230 nan 0.000 0.432 153 E N 0.233 120.482 120.200 0.081 0.000 2.065 153 E HA -0.258 4.093 4.350 0.003 0.000 0.201 153 E C 2.089 178.725 176.600 0.061 0.000 1.016 153 E CA 2.318 58.776 56.400 0.096 0.000 0.818 153 E CB -0.203 29.590 29.700 0.156 0.000 0.749 153 E HN 0.540 nan 8.360 nan 0.000 0.453 154 T N -1.826 112.762 114.554 0.058 0.000 3.035 154 T HA -0.029 4.322 4.350 0.003 0.000 0.268 154 T C 1.804 176.515 174.700 0.018 0.000 1.109 154 T CA 0.769 62.897 62.100 0.046 0.000 1.119 154 T CB -0.173 68.720 68.868 0.042 0.000 0.900 154 T HN 0.132 nan 8.240 nan 0.000 0.503 155 L N 0.334 121.555 121.223 -0.003 0.000 2.509 155 L HA 0.369 4.711 4.340 0.003 0.000 0.222 155 L C 2.069 178.905 176.870 -0.057 0.000 1.123 155 L CA 0.642 55.472 54.840 -0.017 0.000 0.856 155 L CB -0.179 41.877 42.059 -0.006 0.000 0.985 155 L HN 0.622 nan 8.230 nan 0.000 0.456 156 G N -0.058 108.666 108.800 -0.127 0.000 2.168 156 G HA2 -0.175 3.787 3.960 0.003 0.000 0.197 156 G HA3 -0.175 3.787 3.960 0.003 0.000 0.197 156 G C 0.049 174.656 174.900 -0.489 0.000 0.997 156 G CA -0.650 44.300 45.100 -0.250 0.000 0.658 156 G HN 0.058 nan 8.290 nan 0.000 0.513 157 I N 3.209 123.556 120.570 -0.373 0.000 2.297 157 I HA 0.419 4.591 4.170 0.003 0.000 0.291 157 I C 0.277 176.215 176.117 -0.298 0.000 1.033 157 I CA -1.033 60.102 61.300 -0.275 0.000 1.253 157 I CB 0.200 38.158 38.000 -0.070 0.000 1.396 157 I HN 0.073 nan 8.210 nan 0.000 0.476 158 H N 5.345 124.435 119.070 0.033 0.000 2.496 158 H HA 0.236 4.794 4.556 0.003 0.000 0.342 158 H C 0.737 176.071 175.328 0.010 0.000 1.170 158 H CA -0.490 55.571 56.048 0.022 0.000 1.274 158 H CB 1.096 30.866 29.762 0.013 0.000 1.538 158 H HN 0.538 nan 8.280 nan 0.000 0.542 159 N N 0.964 119.742 118.700 0.130 0.000 2.758 159 N HA -0.117 4.624 4.740 0.003 0.000 0.248 159 N C -1.909 173.602 175.510 0.003 0.000 1.076 159 N CA 0.242 53.308 53.050 0.027 0.000 0.696 159 N CB -0.904 37.596 38.487 0.021 0.000 0.979 159 N HN 0.398 nan 8.380 nan 0.000 0.550 160 P HA -0.126 nan 4.420 nan 0.000 0.222 160 P C 1.184 178.490 177.300 0.010 0.000 1.147 160 P CA 1.169 64.333 63.100 0.106 0.000 0.790 160 P CB 0.177 32.030 31.700 0.255 0.000 0.780 161 Q N 0.462 120.078 119.800 -0.308 0.000 2.197 161 Q HA -0.112 4.229 4.340 0.003 0.000 0.207 161 Q C 2.278 178.221 176.000 -0.095 0.000 0.984 161 Q CA 2.046 57.568 55.803 -0.468 0.000 0.869 161 Q CB -1.440 27.011 28.738 -0.479 0.000 0.906 161 Q HN 0.265 nan 8.270 nan 0.000 0.426 162 A N -0.244 122.535 122.820 -0.069 0.000 2.209 162 A HA -0.014 4.308 4.320 0.003 0.000 0.212 162 A C 1.684 179.219 177.584 -0.083 0.000 1.158 162 A CA 0.549 52.555 52.037 -0.051 0.000 0.742 162 A CB -0.362 18.613 19.000 -0.042 0.000 0.790 162 A HN 0.347 nan 8.150 nan 0.000 0.472 163 L N -0.377 120.787 121.223 -0.099 0.000 2.418 163 L HA 0.002 4.344 4.340 0.003 0.000 0.218 163 L C 0.874 177.419 176.870 -0.541 0.000 1.125 163 L CA -0.201 54.459 54.840 -0.299 0.000 0.835 163 L CB -0.396 41.466 42.059 -0.328 0.000 0.953 163 L HN 0.340 nan 8.230 nan 0.000 0.454 164 N N 2.275 120.827 118.700 -0.247 0.000 2.386 164 N HA -0.042 4.699 4.740 0.003 0.000 0.273 164 N C -1.666 173.628 175.510 -0.361 0.000 1.331 164 N CA -0.647 52.306 53.050 -0.162 0.000 0.891 164 N CB 1.003 39.632 38.487 0.237 0.000 1.139 164 N HN 0.050 nan 8.380 nan 0.000 0.487 165 P HA 0.151 nan 4.420 nan 0.000 0.261 165 P C -0.449 176.506 177.300 -0.575 0.000 1.352 165 P CA 0.093 62.818 63.100 -0.625 0.000 0.891 165 P CB 0.089 31.355 31.700 -0.722 0.000 1.383 166 W N 0.289 121.424 121.300 -0.275 0.000 2.570 166 W HA 0.301 4.962 4.660 0.002 0.000 0.337 166 W C -0.522 175.723 176.519 -0.458 0.000 1.067 166 W CA -0.799 56.215 57.345 -0.552 0.000 1.229 166 W CB 0.692 29.430 29.460 -1.202 0.000 1.355 166 W HN -0.126 nan 8.180 nan 0.000 0.555 167 Y N 3.206 123.400 120.300 -0.177 0.000 2.402 167 Y HA 0.420 4.973 4.550 0.004 0.000 0.332 167 Y C -1.505 174.463 175.900 0.114 0.000 0.960 167 Y CA -1.415 56.665 58.100 -0.033 0.000 1.228 167 Y CB 0.154 38.664 38.460 0.083 0.000 1.120 167 Y HN 0.116 nan 8.280 nan 0.000 0.491 168 F N 8.396 128.242 119.950 -0.173 0.000 2.451 168 F HA 0.447 4.976 4.527 0.003 0.000 0.367 168 F C -2.503 173.076 175.800 -0.369 0.000 1.100 168 F CA -3.322 54.532 58.000 -0.245 0.000 1.171 168 F CB 0.607 39.520 39.000 -0.144 0.000 1.405 168 F HN 0.359 nan 8.300 nan 0.000 0.482 169 P HA 0.310 nan 4.420 nan 0.000 0.281 169 P C -0.133 177.076 177.300 -0.151 0.000 1.264 169 P CA -0.396 62.539 63.100 -0.275 0.000 0.824 169 P CB 1.765 33.291 31.700 -0.290 0.000 1.092 170 S N 0.406 116.072 115.700 -0.057 0.000 2.624 170 S HA 0.231 4.703 4.470 0.003 0.000 0.263 170 S C 1.581 176.177 174.600 -0.006 0.000 1.287 170 S CA -0.570 57.605 58.200 -0.043 0.000 0.990 170 S CB -0.189 63.005 63.200 -0.010 0.000 0.950 170 S HN 0.357 nan 8.310 nan 0.000 0.561 171 I N 1.160 121.719 120.570 -0.018 0.000 2.179 171 I HA -0.081 4.090 4.170 0.003 0.000 0.242 171 I C 2.744 178.898 176.117 0.061 0.000 1.088 171 I CA 1.560 62.868 61.300 0.013 0.000 1.357 171 I CB -1.228 36.755 38.000 -0.028 0.000 1.051 171 I HN 0.923 nan 8.210 nan 0.000 0.409 172 G N 0.361 109.186 108.800 0.042 0.000 2.422 172 G HA2 -0.230 3.732 3.960 0.003 0.000 0.218 172 G HA3 -0.230 3.732 3.960 0.003 0.000 0.218 172 G C 1.507 176.462 174.900 0.092 0.000 1.146 172 G CA 0.651 45.783 45.100 0.054 0.000 0.769 172 G HN 0.421 nan 8.290 nan 0.000 0.547 173 E N -0.861 119.410 120.200 0.118 0.000 2.047 173 E HA -0.111 4.240 4.350 0.003 0.000 0.191 173 E C 2.161 178.920 176.600 0.265 0.000 0.987 173 E CA 0.926 57.431 56.400 0.176 0.000 0.799 173 E CB -0.241 29.568 29.700 0.182 0.000 0.752 173 E HN 0.476 nan 8.360 nan 0.000 0.449 174 Y N 0.889 121.277 120.300 0.146 0.000 2.220 174 Y HA -0.169 4.382 4.550 0.002 0.000 0.291 174 Y C 2.150 178.151 175.900 0.168 0.000 1.129 174 Y CA 0.806 59.036 58.100 0.217 0.000 1.161 174 Y CB -0.205 38.395 38.460 0.233 0.000 0.997 174 Y HN -0.169 nan 8.280 nan 0.000 0.522 175 V N 1.156 121.162 119.914 0.153 0.000 2.490 175 V HA -0.321 3.800 4.120 0.003 0.000 0.250 175 V C 2.394 178.509 176.094 0.035 0.000 1.061 175 V CA 2.043 64.380 62.300 0.062 0.000 1.064 175 V CB -0.858 31.007 31.823 0.070 0.000 0.670 175 V HN 0.568 nan 8.190 nan 0.000 0.461 176 N N 0.536 119.268 118.700 0.055 0.000 2.166 176 N HA -0.171 4.570 4.740 0.003 0.000 0.186 176 N C 1.861 177.387 175.510 0.026 0.000 1.019 176 N CA 1.741 54.819 53.050 0.045 0.000 0.856 176 N CB -0.044 38.479 38.487 0.059 0.000 0.993 176 N HN 0.492 nan 8.380 nan 0.000 0.426 177 I N 0.972 121.545 120.570 0.005 0.000 2.252 177 I HA -0.230 3.942 4.170 0.003 0.000 0.245 177 I C 2.345 178.445 176.117 -0.029 0.000 1.102 177 I CA 0.597 61.882 61.300 -0.024 0.000 1.385 177 I CB -0.243 37.727 38.000 -0.049 0.000 1.064 177 I HN 0.126 nan 8.210 nan 0.000 0.414 178 L N 0.472 121.653 121.223 -0.070 0.000 2.042 178 L HA -0.236 4.106 4.340 0.003 0.000 0.210 178 L C 2.519 179.508 176.870 0.198 0.000 1.076 178 L CA 1.654 56.539 54.840 0.076 0.000 0.749 178 L CB -0.535 41.510 42.059 -0.023 0.000 0.893 178 L HN 0.279 nan 8.230 nan 0.000 0.432 179 E N -0.312 119.950 120.200 0.104 0.000 2.152 179 E HA -0.224 4.128 4.350 0.003 0.000 0.192 179 E C 2.105 178.726 176.600 0.034 0.000 0.983 179 E CA 0.649 57.105 56.400 0.093 0.000 0.818 179 E CB 0.035 29.775 29.700 0.067 0.000 0.758 179 E HN 0.319 nan 8.360 nan 0.000 0.467 180 K N 0.983 121.391 120.400 0.012 0.000 2.211 180 K HA -0.214 4.107 4.320 0.003 0.000 0.203 180 K C 2.127 178.682 176.600 -0.075 0.000 1.050 180 K CA 1.129 57.403 56.287 -0.022 0.000 0.945 180 K CB 0.142 32.634 32.500 -0.014 0.000 0.732 180 K HN -0.074 nan 8.250 nan 0.000 0.451 181 Q N -0.539 119.203 119.800 -0.097 0.000 2.389 181 Q HA 0.017 4.358 4.340 0.003 0.000 0.204 181 Q C 0.645 176.326 176.000 -0.532 0.000 0.944 181 Q CA 1.299 56.939 55.803 -0.270 0.000 0.908 181 Q CB 0.560 29.177 28.738 -0.202 0.000 1.002 181 Q HN 0.457 nan 8.270 nan 0.000 0.493 182 G N -1.372 107.253 108.800 -0.293 0.000 2.159 182 G HA2 -0.183 3.779 3.960 0.003 0.000 0.170 182 G HA3 -0.183 3.779 3.960 0.003 0.000 0.170 182 G C -0.319 174.523 174.900 -0.097 0.000 1.007 182 G CA -0.301 44.659 45.100 -0.234 0.000 0.672 182 G HN 0.199 nan 8.290 nan 0.000 0.507 183 F N 0.982 120.963 119.950 0.051 0.000 2.375 183 F HA 0.531 5.059 4.527 0.002 0.000 0.333 183 F C 0.632 176.486 175.800 0.089 0.000 1.104 183 F CA -0.430 57.648 58.000 0.131 0.000 1.149 183 F CB 1.189 40.281 39.000 0.154 0.000 1.190 183 F HN 0.001 nan 8.300 nan 0.000 0.533 184 D N 2.286 122.884 120.400 0.329 0.000 2.359 184 D HA 0.271 4.912 4.640 0.003 0.000 0.230 184 D C -0.973 175.449 176.300 0.204 0.000 1.118 184 D CA -0.142 53.981 54.000 0.205 0.000 0.844 184 D CB 0.906 41.803 40.800 0.162 0.000 1.059 184 D HN 0.112 nan 8.370 nan 0.000 0.493 185 V N 4.108 124.114 119.914 0.153 0.000 2.432 185 V HA 0.235 4.356 4.120 0.003 0.000 0.271 185 V C 1.528 177.680 176.094 0.097 0.000 1.046 185 V CA 0.030 62.398 62.300 0.113 0.000 0.945 185 V CB 1.099 32.973 31.823 0.085 0.000 0.992 185 V HN 0.793 nan 8.190 nan 0.000 0.471 186 T N 0.734 115.354 114.554 0.109 0.000 2.985 186 T HA 0.238 4.590 4.350 0.003 0.000 0.254 186 T C -0.155 174.640 174.700 0.158 0.000 1.021 186 T CA 0.072 62.240 62.100 0.114 0.000 0.957 186 T CB 0.026 68.961 68.868 0.113 0.000 1.047 186 T HN 0.500 nan 8.240 nan 0.000 0.511 187 Y N 0.744 121.045 120.300 0.002 0.000 2.482 187 Y HA 0.614 5.166 4.550 0.002 0.000 0.334 187 Y C -1.844 174.045 175.900 -0.018 0.000 1.091 187 Y CA -1.270 56.822 58.100 -0.014 0.000 1.027 187 Y CB 1.502 39.948 38.460 -0.024 0.000 1.306 187 Y HN 0.298 nan 8.280 nan 0.000 0.446 188 A N 3.788 126.270 122.820 -0.563 0.000 2.488 188 A HA 0.964 5.286 4.320 0.003 0.000 0.298 188 A C -1.807 175.446 177.584 -0.551 0.000 1.044 188 A CA -0.051 51.769 52.037 -0.362 0.000 0.693 188 A CB 1.093 20.014 19.000 -0.132 0.000 1.272 188 A HN 1.516 nan 8.150 nan 0.000 0.402 189 A N 0.999 123.639 122.820 -0.300 0.000 2.498 189 A HA 0.839 5.161 4.320 0.003 0.000 0.298 189 A C -1.736 175.877 177.584 0.047 0.000 1.075 189 A CA -0.477 51.464 52.037 -0.161 0.000 0.714 189 A CB 1.595 20.506 19.000 -0.148 0.000 1.299 189 A HN 1.910 nan 8.150 nan 0.000 0.407 190 L N 2.558 123.826 121.223 0.076 0.000 2.446 190 L HA 0.877 5.218 4.340 0.003 0.000 0.268 190 L C -1.542 175.397 176.870 0.115 0.000 0.975 190 L CA -0.416 54.441 54.840 0.030 0.000 0.848 190 L CB 1.023 43.032 42.059 -0.083 0.000 1.225 190 L HN 0.842 nan 8.230 nan 0.000 0.410 191 F N 2.083 121.923 119.950 -0.182 0.000 2.641 191 F HA 0.612 5.140 4.527 0.002 0.000 0.308 191 F C -0.901 174.780 175.800 -0.199 0.000 1.105 191 F CA -1.213 56.681 58.000 -0.176 0.000 0.964 191 F CB 0.875 39.781 39.000 -0.156 0.000 1.294 191 F HN 0.318 nan 8.300 nan 0.000 0.442 192 N N 2.171 120.762 118.700 -0.183 0.000 2.518 192 N HA 0.339 5.081 4.740 0.003 0.000 0.266 192 N C -0.711 174.628 175.510 -0.284 0.000 1.196 192 N CA -0.258 52.632 53.050 -0.265 0.000 0.947 192 N CB 1.282 39.658 38.487 -0.186 0.000 1.098 192 N HN 0.837 nan 8.380 nan 0.000 0.450 193 R N 1.665 121.972 120.500 -0.323 0.000 2.684 193 R HA 0.196 4.537 4.340 0.003 0.000 0.252 193 R C -2.728 173.488 176.300 -0.140 0.000 1.628 193 R CA -1.139 54.771 56.100 -0.318 0.000 1.622 193 R CB 0.670 30.829 30.300 -0.236 0.000 1.418 193 R HN 0.376 nan 8.270 nan 0.000 0.697 194 P HA 0.043 nan 4.420 nan 0.000 0.264 194 P C -0.917 176.460 177.300 0.127 0.000 1.193 194 P CA 0.362 63.436 63.100 -0.044 0.000 0.763 194 P CB 1.354 33.022 31.700 -0.052 0.000 0.810 195 T N 2.226 116.871 114.554 0.152 0.000 2.861 195 T HA 0.321 4.673 4.350 0.003 0.000 0.287 195 T C -0.207 174.610 174.700 0.195 0.000 1.003 195 T CA -0.375 61.890 62.100 0.275 0.000 0.977 195 T CB 0.987 70.106 68.868 0.417 0.000 0.996 195 T HN 0.202 nan 8.240 nan 0.000 0.448 196 T N 3.970 118.653 114.554 0.214 0.000 2.851 196 T HA 0.395 4.746 4.350 0.003 0.000 0.298 196 T C 0.424 175.255 174.700 0.219 0.000 0.977 196 T CA -0.466 61.745 62.100 0.184 0.000 1.126 196 T CB 0.124 69.080 68.868 0.146 0.000 0.916 196 T HN 0.300 nan 8.240 nan 0.000 0.529 197 L N 2.321 123.692 121.223 0.246 0.000 2.375 197 L HA 0.570 4.912 4.340 0.003 0.000 0.271 197 L C 0.967 178.000 176.870 0.271 0.000 1.107 197 L CA -1.059 53.957 54.840 0.293 0.000 0.806 197 L CB 0.537 42.796 42.059 0.333 0.000 1.146 197 L HN 0.676 nan 8.230 nan 0.000 0.447 198 A N 1.734 124.708 122.820 0.257 0.000 2.332 198 A HA 0.346 4.668 4.320 0.003 0.000 0.258 198 A C 0.512 178.234 177.584 0.231 0.000 1.087 198 A CA -0.134 52.029 52.037 0.210 0.000 0.802 198 A CB 0.280 19.383 19.000 0.172 0.000 1.042 198 A HN 0.883 nan 8.150 nan 0.000 0.489 199 E N -0.524 119.794 120.200 0.197 0.000 3.057 199 E HA -0.222 4.129 4.350 0.003 0.000 0.296 199 E C 0.974 177.795 176.600 0.368 0.000 0.943 199 E CA 1.711 58.241 56.400 0.216 0.000 0.965 199 E CB -2.347 27.451 29.700 0.163 0.000 1.485 199 E HN 2.249 nan 8.360 nan 0.000 0.417 200 G N 1.903 110.898 108.800 0.324 0.000 2.690 200 G HA2 -0.504 3.458 3.960 0.003 0.000 0.334 200 G HA3 -0.504 3.458 3.960 0.003 0.000 0.334 200 G C 0.933 176.123 174.900 0.483 0.000 1.250 200 G CA 1.841 47.151 45.100 0.350 0.000 0.994 200 G HN 0.563 nan 8.290 nan 0.000 0.549 201 E N 0.443 120.889 120.200 0.409 0.000 2.338 201 E HA 0.055 4.407 4.350 0.003 0.000 0.197 201 E C 2.041 178.760 176.600 0.198 0.000 1.007 201 E CA 1.558 58.122 56.400 0.274 0.000 0.849 201 E CB -0.233 29.455 29.700 -0.020 0.000 0.774 201 E HN 0.548 nan 8.360 nan 0.000 0.506 202 F N 1.864 121.951 119.950 0.228 0.000 2.765 202 F HA 0.290 4.818 4.527 0.003 0.000 0.302 202 F C 1.735 177.602 175.800 0.110 0.000 1.111 202 F CA 0.108 58.186 58.000 0.130 0.000 1.359 202 F CB -0.293 38.765 39.000 0.097 0.000 1.097 202 F HN 0.003 nan 8.300 nan 0.000 0.577 206 N N -0.991 117.789 118.700 0.134 0.000 2.188 206 N HA -0.156 4.585 4.740 0.003 0.000 0.184 206 N C 1.495 177.091 175.510 0.143 0.000 1.018 206 N CA 1.523 54.649 53.050 0.127 0.000 0.858 206 N CB -0.154 38.419 38.487 0.143 0.000 0.989 206 N HN 0.692 nan 8.380 nan 0.000 0.426 207 W N 1.965 123.307 121.300 0.069 0.000 2.358 207 W HA -0.020 4.642 4.660 0.004 0.000 0.303 207 W C 1.676 178.324 176.519 0.215 0.000 1.208 207 W CA 1.041 58.511 57.345 0.208 0.000 1.274 207 W CB -0.094 29.491 29.460 0.208 0.000 1.138 207 W HN -0.042 nan 8.180 nan 0.000 0.515 208 I N 0.239 121.081 120.570 0.453 0.000 2.286 208 I HA -0.251 3.921 4.170 0.003 0.000 0.245 208 I C 1.852 178.062 176.117 0.155 0.000 1.104 208 I CA 0.723 62.238 61.300 0.358 0.000 1.397 208 I CB -0.843 37.303 38.000 0.243 0.000 1.072 208 I HN -0.090 nan 8.210 nan 0.000 0.417 212 A N -0.449 122.582 122.820 0.353 0.000 2.507 212 A HA 0.436 4.758 4.320 0.003 0.000 0.270 212 A C 1.593 179.410 177.584 0.389 0.000 1.318 212 A CA 0.746 53.101 52.037 0.531 0.000 0.924 212 A CB -0.557 18.767 19.000 0.539 0.000 1.061 212 A HN 0.117 nan 8.150 nan 0.000 0.516 213 S N 0.374 116.216 115.700 0.236 0.000 2.402 213 S HA -0.194 4.278 4.470 0.003 0.000 0.233 213 S C 2.249 176.893 174.600 0.073 0.000 1.030 213 S CA 1.385 59.660 58.200 0.126 0.000 1.003 213 S CB -0.190 63.046 63.200 0.060 0.000 0.813 213 S HN 0.861 nan 8.310 nan 0.000 0.477 214 A N 0.288 123.107 122.820 -0.001 0.000 2.019 214 A HA -0.014 4.307 4.320 0.003 0.000 0.219 214 A C 1.645 179.072 177.584 -0.262 0.000 1.164 214 A CA 1.170 53.074 52.037 -0.222 0.000 0.644 214 A CB -0.659 18.046 19.000 -0.492 0.000 0.805 214 A HN 0.540 nan 8.150 nan 0.000 0.449 215 F N -1.507 118.464 119.950 0.036 0.000 2.664 215 F HA 0.147 4.676 4.527 0.003 0.000 0.296 215 F C 1.418 177.250 175.800 0.054 0.000 1.125 215 F CA 0.266 58.304 58.000 0.063 0.000 1.444 215 F CB 0.166 39.234 39.000 0.113 0.000 1.114 215 F HN 0.075 nan 8.300 nan 0.000 0.576 216 L N -0.652 120.688 121.223 0.195 0.000 2.554 216 L HA 0.073 4.415 4.340 0.003 0.000 0.225 216 L C 2.364 179.273 176.870 0.065 0.000 1.104 216 L CA 0.455 55.370 54.840 0.126 0.000 0.866 216 L CB -0.988 41.140 42.059 0.116 0.000 1.047 216 L HN 0.093 nan 8.230 nan 0.000 0.468 217 V N -2.723 117.215 119.914 0.039 0.000 2.490 217 V HA -0.033 4.089 4.120 0.003 0.000 0.250 217 V C 1.774 177.872 176.094 0.008 0.000 1.061 217 V CA 1.849 64.155 62.300 0.010 0.000 1.064 217 V CB -1.339 30.474 31.823 -0.015 0.000 0.670 217 V HN 0.351 nan 8.190 nan 0.000 0.461 218 G N -0.184 108.624 108.800 0.012 0.000 3.337 218 G HA2 0.431 4.393 3.960 0.003 0.000 0.246 218 G HA3 0.431 4.393 3.960 0.003 0.000 0.246 218 G C 0.323 175.231 174.900 0.013 0.000 1.131 218 G CA -0.411 44.694 45.100 0.007 0.000 0.773 218 G HN 0.468 nan 8.290 nan 0.000 0.544 219 L N 1.589 122.826 121.223 0.023 0.000 2.399 219 L HA 0.395 4.737 4.340 0.003 0.000 0.266 219 L C 1.236 178.116 176.870 0.017 0.000 1.114 219 L CA -0.822 54.032 54.840 0.024 0.000 0.804 219 L CB 1.318 43.400 42.059 0.038 0.000 1.146 219 L HN 0.130 nan 8.230 nan 0.000 0.451 220 T N -1.613 112.950 114.554 0.014 0.000 2.788 220 T HA 0.200 4.552 4.350 0.003 0.000 0.287 220 T C -1.954 172.754 174.700 0.014 0.000 1.007 220 T CA -1.478 60.628 62.100 0.011 0.000 1.005 220 T CB 1.144 70.017 68.868 0.008 0.000 1.012 220 T HN 0.336 nan 8.240 nan 0.000 0.530 221 P HA -0.103 nan 4.420 nan 0.000 0.215 221 P C 1.479 178.788 177.300 0.014 0.000 1.153 221 P CA 1.185 64.293 63.100 0.013 0.000 0.853 221 P CB -0.035 31.671 31.700 0.010 0.000 0.788 222 D N -0.464 119.943 120.400 0.012 0.000 2.178 222 D HA -0.194 4.447 4.640 0.003 0.000 0.202 222 D C 1.692 177.999 176.300 0.012 0.000 0.974 222 D CA 1.145 55.152 54.000 0.011 0.000 0.841 222 D CB -0.819 39.986 40.800 0.008 0.000 0.953 222 D HN 0.261 nan 8.370 nan 0.000 0.478 223 Q N 0.148 119.956 119.800 0.013 0.000 2.167 223 Q HA -0.108 4.233 4.340 0.003 0.000 0.202 223 Q C 2.365 178.379 176.000 0.022 0.000 0.970 223 Q CA 1.016 56.828 55.803 0.016 0.000 0.855 223 Q CB -0.037 28.711 28.738 0.016 0.000 0.911 223 Q HN 0.478 nan 8.270 nan 0.000 0.438 224 Q N -0.318 119.497 119.800 0.026 0.000 2.119 224 Q HA -0.121 4.221 4.340 0.003 0.000 0.201 224 Q C 2.170 178.185 176.000 0.026 0.000 0.972 224 Q CA 1.232 57.055 55.803 0.034 0.000 0.847 224 Q CB 0.072 28.832 28.738 0.037 0.000 0.903 224 Q HN 0.203 nan 8.270 nan 0.000 0.433 225 V N 1.101 121.026 119.914 0.018 0.000 2.358 225 V HA -0.284 3.838 4.120 0.003 0.000 0.246 225 V C 2.059 178.155 176.094 0.004 0.000 1.047 225 V CA 1.878 64.185 62.300 0.011 0.000 1.035 225 V CB -0.472 31.357 31.823 0.010 0.000 0.658 225 V HN 0.377 nan 8.190 nan 0.000 0.452 226 Q N -0.552 119.252 119.800 0.006 0.000 2.119 226 Q HA -0.173 4.169 4.340 0.003 0.000 0.201 226 Q C 2.279 178.280 176.000 0.002 0.000 0.972 226 Q CA 1.697 57.502 55.803 0.003 0.000 0.847 226 Q CB -0.222 28.520 28.738 0.006 0.000 0.903 226 Q HN 0.647 nan 8.270 nan 0.000 0.433 227 L N 0.192 121.421 121.223 0.010 0.000 2.093 227 L HA -0.138 4.204 4.340 0.003 0.000 0.208 227 L C 1.990 178.855 176.870 -0.008 0.000 1.085 227 L CA 1.081 55.928 54.840 0.011 0.000 0.755 227 L CB -0.019 42.060 42.059 0.034 0.000 0.904 227 L HN 0.196 nan 8.230 nan 0.000 0.435 228 I N -0.708 119.856 120.570 -0.010 0.000 2.252 228 I HA -0.222 3.950 4.170 0.003 0.000 0.245 228 I C 2.700 178.779 176.117 -0.063 0.000 1.102 228 I CA 0.599 61.876 61.300 -0.038 0.000 1.385 228 I CB -0.426 37.558 38.000 -0.026 0.000 1.064 228 I HN 0.242 nan 8.210 nan 0.000 0.414 229 R N 1.451 121.927 120.500 -0.041 0.000 2.080 229 R HA -0.169 4.172 4.340 0.003 0.000 0.236 229 R C 2.221 178.499 176.300 -0.036 0.000 1.137 229 R CA 1.642 57.719 56.100 -0.039 0.000 0.943 229 R CB -0.428 29.858 30.300 -0.023 0.000 0.846 229 R HN 0.373 nan 8.270 nan 0.000 0.431 230 K N -0.248 120.136 120.400 -0.027 0.000 2.032 230 K HA -0.107 4.215 4.320 0.003 0.000 0.209 230 K C 2.107 178.686 176.600 -0.035 0.000 1.048 230 K CA 1.571 57.846 56.287 -0.021 0.000 0.927 230 K CB -0.216 32.279 32.500 -0.009 0.000 0.712 230 K HN -0.018 nan 8.250 nan 0.000 0.441 231 V N 1.771 121.649 119.914 -0.060 0.000 2.295 231 V HA -0.244 3.878 4.120 0.003 0.000 0.246 231 V C 2.010 178.034 176.094 -0.116 0.000 1.049 231 V CA 1.779 64.022 62.300 -0.096 0.000 1.024 231 V CB -0.456 31.290 31.823 -0.128 0.000 0.648 231 V HN 0.336 nan 8.190 nan 0.000 0.447 232 E N 0.377 120.490 120.200 -0.145 0.000 2.058 232 E HA -0.256 4.096 4.350 0.003 0.000 0.194 232 E C 2.345 178.999 176.600 0.090 0.000 0.997 232 E CA 1.466 57.812 56.400 -0.090 0.000 0.801 232 E CB -0.401 29.252 29.700 -0.078 0.000 0.746 232 E HN 0.600 nan 8.360 nan 0.000 0.450 233 A N 0.769 123.603 122.820 0.022 0.000 1.908 233 A HA -0.213 4.109 4.320 0.003 0.000 0.218 233 A C 2.391 179.988 177.584 0.022 0.000 1.181 233 A CA 2.101 54.151 52.037 0.021 0.000 0.627 233 A CB -0.926 18.074 19.000 -0.001 0.000 0.818 233 A HN 0.206 nan 8.150 nan 0.000 0.445 234 T N -0.045 114.514 114.554 0.009 0.000 2.867 234 T HA 0.029 4.381 4.350 0.003 0.000 0.268 234 T C 1.598 176.300 174.700 0.003 0.000 1.057 234 T CA 1.326 63.424 62.100 -0.002 0.000 1.136 234 T CB -0.214 68.646 68.868 -0.014 0.000 0.874 234 T HN 0.357 nan 8.240 nan 0.000 0.466 235 L N 0.439 121.694 121.223 0.054 0.000 2.513 235 L HA 0.183 4.524 4.340 0.003 0.000 0.222 235 L C 2.658 179.641 176.870 0.189 0.000 1.096 235 L CA 0.306 55.215 54.840 0.115 0.000 0.857 235 L CB -0.352 41.796 42.059 0.148 0.000 1.026 235 L HN 0.238 nan 8.230 nan 0.000 0.469 236 Q N 0.870 120.777 119.800 0.178 0.000 2.096 236 Q HA -0.303 4.039 4.340 0.003 0.000 0.204 236 Q C 1.701 177.606 176.000 -0.158 0.000 0.982 236 Q CA 2.422 58.214 55.803 -0.018 0.000 0.850 236 Q CB 0.059 28.780 28.738 -0.028 0.000 0.901 236 Q HN 0.405 nan 8.270 nan 0.000 0.422 237 D N -0.833 119.511 120.400 -0.093 0.000 2.117 237 D HA -0.129 4.512 4.640 0.003 0.000 0.197 237 D C 1.741 177.981 176.300 -0.101 0.000 0.987 237 D CA 1.463 55.401 54.000 -0.103 0.000 0.829 237 D CB 0.215 40.977 40.800 -0.062 0.000 0.961 237 D HN 0.012 nan 8.370 nan 0.000 0.460 238 K N -0.891 119.457 120.400 -0.086 0.000 2.166 238 K HA 0.218 4.539 4.320 0.003 0.000 0.201 238 K C 1.913 178.581 176.600 0.113 0.000 1.052 238 K CA 0.462 56.736 56.287 -0.023 0.000 0.969 238 K CB -0.110 32.273 32.500 -0.194 0.000 0.761 238 K HN 0.299 nan 8.250 nan 0.000 0.459 239 L N -0.988 120.229 121.223 -0.010 0.000 2.766 239 L HA 0.387 4.729 4.340 0.003 0.000 0.242 239 L C -0.168 176.622 176.870 -0.135 0.000 1.136 239 L CA -0.125 54.760 54.840 0.075 0.000 0.933 239 L CB 0.454 42.650 42.059 0.228 0.000 1.241 239 L HN 0.236 nan 8.230 nan 0.000 0.522 240 Y N 1.636 121.426 120.300 -0.850 0.000 2.334 240 Y HA 0.490 5.041 4.550 0.002 0.000 0.336 240 Y C -0.628 174.545 175.900 -1.211 0.000 0.960 240 Y CA -0.816 56.578 58.100 -1.178 0.000 1.164 240 Y CB 0.362 37.871 38.460 -1.586 0.000 1.155 240 Y HN 0.017 nan 8.280 nan 0.000 0.478 241 H N 4.725 123.301 119.070 -0.823 0.000 3.029 241 H HA 0.182 4.740 4.556 0.002 0.000 0.358 241 H C -0.634 174.340 175.328 -0.590 0.000 1.129 241 H CA -0.877 54.817 56.048 -0.590 0.000 1.230 241 H CB 1.891 31.472 29.762 -0.302 0.000 1.827 241 H HN 0.677 nan 8.280 nan 0.000 0.530 242 Q N 0.665 120.248 119.800 -0.362 0.000 2.453 242 Q HA -0.250 4.091 4.340 0.003 0.000 0.294 242 Q C 0.582 176.399 176.000 -0.305 0.000 1.295 242 Q CA 1.503 57.155 55.803 -0.251 0.000 0.853 242 Q CB -1.899 26.760 28.738 -0.132 0.000 1.193 242 Q HN 1.069 nan 8.270 nan 0.000 0.461 243 E N -3.128 116.748 120.200 -0.541 0.000 3.070 243 E HA -0.232 4.119 4.350 0.003 0.000 0.285 243 E C -0.178 176.326 176.600 -0.158 0.000 0.972 243 E CA 1.058 57.276 56.400 -0.304 0.000 0.915 243 E CB -1.841 27.829 29.700 -0.051 0.000 1.466 243 E HN 0.599 nan 8.360 nan 0.000 0.432 244 S N -2.082 113.364 115.700 -0.422 0.000 2.546 244 S HA 0.738 5.209 4.470 0.003 0.000 0.274 244 S C -0.704 173.822 174.600 -0.123 0.000 1.121 244 S CA -0.642 57.519 58.200 -0.065 0.000 0.887 244 S CB 1.042 64.256 63.200 0.024 0.000 1.094 244 S HN 0.516 nan 8.310 nan 0.000 0.474 245 W N 1.501 122.940 121.300 0.231 0.000 2.316 245 W HA 0.534 5.196 4.660 0.003 0.000 0.321 245 W C 0.422 176.986 176.519 0.075 0.000 1.203 245 W CA -0.137 57.313 57.345 0.174 0.000 1.214 245 W CB 0.930 30.472 29.460 0.137 0.000 1.169 245 W HN 0.375 nan 8.180 nan 0.000 0.561 246 T N 1.963 116.687 114.554 0.284 0.000 2.912 246 T HA 0.728 5.080 4.350 0.003 0.000 0.288 246 T C -0.688 173.999 174.700 -0.021 0.000 1.030 246 T CA -0.635 61.538 62.100 0.122 0.000 1.020 246 T CB 1.478 70.402 68.868 0.094 0.000 1.056 246 T HN 0.457 nan 8.240 nan 0.000 0.480 247 A N 2.097 124.787 122.820 -0.217 0.000 2.331 247 A HA 0.571 4.892 4.320 0.003 0.000 0.320 247 A C -0.006 177.229 177.584 -0.583 0.000 1.138 247 A CA -0.921 50.766 52.037 -0.584 0.000 0.790 247 A CB 0.534 18.895 19.000 -1.065 0.000 1.206 247 A HN 0.841 nan 8.150 nan 0.000 0.470 248 D N 2.320 122.432 120.400 -0.481 0.000 2.688 248 D HA 0.117 4.758 4.640 0.003 0.000 0.228 248 D C -0.795 175.277 176.300 -0.381 0.000 1.116 248 D CA -0.020 53.783 54.000 -0.328 0.000 1.023 248 D CB -0.653 40.034 40.800 -0.189 0.000 1.100 248 D HN 0.319 nan 8.370 nan 0.000 0.487 249 Y N 0.889 121.024 120.300 -0.275 0.000 2.411 249 Y HA 0.268 4.820 4.550 0.003 0.000 0.333 249 Y C 1.220 176.864 175.900 -0.427 0.000 1.186 249 Y CA -0.444 57.435 58.100 -0.368 0.000 1.381 249 Y CB 0.733 39.008 38.460 -0.308 0.000 1.273 249 Y HN 0.148 nan 8.280 nan 0.000 0.546 250 R N 2.548 122.841 120.500 -0.346 0.000 2.538 250 R HA 0.625 4.967 4.340 0.003 0.000 0.292 250 R C -1.377 174.565 176.300 -0.598 0.000 1.008 250 R CA -0.894 54.919 56.100 -0.478 0.000 0.896 250 R CB 0.881 30.939 30.300 -0.404 0.000 1.187 250 R HN 0.659 nan 8.270 nan 0.000 0.440 251 R N 3.026 123.054 120.500 -0.787 0.000 2.803 251 R HA 0.489 4.831 4.340 0.003 0.000 0.276 251 R C -0.862 175.073 176.300 -0.607 0.000 0.978 251 R CA -0.731 54.924 56.100 -0.742 0.000 0.939 251 R CB 1.680 31.496 30.300 -0.808 0.000 1.179 251 R HN 0.626 nan 8.270 nan 0.000 0.472 252 I N 1.292 121.540 120.570 -0.536 0.000 2.359 252 I HA 0.481 4.652 4.170 0.003 0.000 0.294 252 I C -0.629 175.300 176.117 -0.315 0.000 0.987 252 I CA -0.599 60.442 61.300 -0.432 0.000 1.225 252 I CB 0.659 38.271 38.000 -0.647 0.000 1.366 252 I HN 0.453 nan 8.210 nan 0.000 0.466 253 R N 7.826 128.302 120.500 -0.039 0.000 2.532 253 R HA 0.660 5.002 4.340 0.003 0.000 0.297 253 R C -1.682 174.692 176.300 0.124 0.000 0.984 253 R CA -0.602 55.548 56.100 0.083 0.000 0.884 253 R CB 1.620 32.096 30.300 0.293 0.000 1.182 253 R HN 0.692 nan 8.270 nan 0.000 0.442 254 I N 0.575 121.183 120.570 0.063 0.000 2.894 254 I HA 0.594 4.766 4.170 0.003 0.000 0.302 254 I C -1.643 174.471 176.117 -0.004 0.000 1.188 254 I CA -0.877 60.479 61.300 0.094 0.000 1.014 254 I CB 2.471 40.501 38.000 0.051 0.000 1.242 254 I HN 0.217 nan 8.210 nan 0.000 0.430 255 V N 3.489 123.448 119.914 0.076 0.000 2.531 255 V HA 0.843 4.964 4.120 0.003 0.000 0.301 255 V C -0.367 175.739 176.094 0.021 0.000 1.034 255 V CA -0.100 62.201 62.300 0.003 0.000 0.865 255 V CB 1.640 33.485 31.823 0.037 0.000 0.995 255 V HN 1.051 nan 8.190 nan 0.000 0.424 256 S N 5.396 121.084 115.700 -0.019 0.000 2.541 256 S HA 0.815 5.286 4.470 0.003 0.000 0.280 256 S C -1.275 173.441 174.600 0.193 0.000 1.112 256 S CA -0.802 57.414 58.200 0.027 0.000 0.925 256 S CB 2.135 65.192 63.200 -0.238 0.000 1.067 256 S HN 0.406 nan 8.310 nan 0.000 0.479 257 I N 1.794 122.567 120.570 0.339 0.000 2.433 257 I HA 0.449 4.620 4.170 0.003 0.000 0.292 257 I C 0.165 176.568 176.117 0.476 0.000 1.001 257 I CA -0.751 60.767 61.300 0.362 0.000 1.119 257 I CB 1.713 39.838 38.000 0.208 0.000 1.289 257 I HN 0.870 nan 8.210 nan 0.000 0.438 258 K N 4.691 125.307 120.400 0.359 0.000 2.378 258 K HA 0.449 4.770 4.320 0.003 0.000 0.288 258 K C 0.219 176.850 176.600 0.052 0.000 1.057 258 K CA -0.162 56.165 56.287 0.066 0.000 0.971 258 K CB 0.695 33.112 32.500 -0.138 0.000 0.975 258 K HN 0.816 nan 8.250 nan 0.000 0.475 259 A N 0.000 122.853 122.820 0.054 0.000 2.254 259 A HA 0.000 4.322 4.320 0.003 0.000 0.244 259 A CA 0.000 52.070 52.037 0.055 0.000 0.836 259 A CB 0.000 19.039 19.000 0.065 0.000 0.831 259 A HN 0.000 nan 8.150 nan 0.000 0.486