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 1vyt_1_A DATA FIRST_RESID 38 DATA SEQUENCE ESARREVESQ AQQQLERAKH KPVAFAVRTN VSYCGVLDEE CPVQGSGVNF DATA SEQUENCE EAKDFLHIKE KYSNDWWIGR LVKEGGDIAF IPSPQRLESI RLKQEQKARX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXH VPPYDVVPSM RPVVLVGPSL DATA SEQUENCE KGYEVTDMMQ KALFDFLKHR FDGRISITRV TADLSLAXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXSI AEVQSEIERI FELAKSLQLV VLDADTINHP AQLAKTSLAP DATA SEQUENCE IIVFVKVSSP KVLQRLIRSR GKSQMKHLTV QMMAYDKLVQ CPPESFDVIL DATA SEQUENCE DENQLDDACE HLAEYLEVYW RATHH 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 38 E HA 0.000 nan 4.350 nan 0.000 0.291 38 E C 0.000 176.598 176.600 -0.003 0.000 1.382 38 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 38 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 39 S N 0.979 116.678 115.700 -0.000 0.000 2.368 39 S HA -0.275 4.195 4.470 -0.000 0.000 0.226 39 S C 1.967 176.568 174.600 0.003 0.000 1.044 39 S CA 1.796 59.997 58.200 0.001 0.000 1.062 39 S CB -0.865 62.337 63.200 0.003 0.000 0.931 39 S HN 0.761 nan 8.310 nan 0.000 0.440 40 A N 2.119 124.942 122.820 0.005 0.000 2.121 40 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 40 A C 2.279 179.867 177.584 0.007 0.000 1.154 40 A CA 1.330 53.371 52.037 0.008 0.000 0.679 40 A CB -0.742 18.263 19.000 0.009 0.000 0.795 40 A HN 0.732 nan 8.150 nan 0.000 0.458 41 R N -0.338 120.163 120.500 0.001 0.000 2.100 41 R HA 0.018 4.358 4.340 -0.000 0.000 0.220 41 R C 1.881 178.176 176.300 -0.009 0.000 1.091 41 R CA 0.906 57.002 56.100 -0.005 0.000 0.986 41 R CB -0.272 30.021 30.300 -0.011 0.000 0.888 41 R HN 0.444 nan 8.270 nan 0.000 0.444 42 R N 0.345 120.842 120.500 -0.006 0.000 2.189 42 R HA -0.038 4.302 4.340 -0.000 0.000 0.218 42 R C 2.025 178.326 176.300 0.001 0.000 1.074 42 R CA 1.007 57.103 56.100 -0.006 0.000 0.991 42 R CB -0.063 30.234 30.300 -0.004 0.000 0.883 42 R HN 0.381 nan 8.270 nan 0.000 0.457 43 E N 0.801 121.005 120.200 0.008 0.000 2.086 43 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 43 E C 1.964 178.580 176.600 0.027 0.000 0.975 43 E CA 0.710 57.120 56.400 0.017 0.000 0.813 43 E CB 0.296 30.008 29.700 0.019 0.000 0.768 43 E HN 0.049 nan 8.360 nan 0.000 0.457 44 V N 1.588 121.518 119.914 0.027 0.000 2.255 44 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 44 V C 2.523 178.635 176.094 0.030 0.000 1.051 44 V CA 2.407 64.734 62.300 0.046 0.000 1.018 44 V CB -0.619 31.228 31.823 0.040 0.000 0.641 44 V HN 0.344 nan 8.190 nan 0.000 0.445 45 E N -0.139 120.052 120.200 -0.014 0.000 2.085 45 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 45 E C 2.411 179.002 176.600 -0.014 0.000 0.994 45 E CA 1.674 58.043 56.400 -0.051 0.000 0.801 45 E CB -0.320 29.342 29.700 -0.063 0.000 0.743 45 E HN 0.503 nan 8.360 nan 0.000 0.453 46 S N -0.635 115.069 115.700 0.006 0.000 2.368 46 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 46 S C 1.985 176.610 174.600 0.042 0.000 1.030 46 S CA 1.251 59.462 58.200 0.019 0.000 0.999 46 S CB -0.170 63.040 63.200 0.017 0.000 0.844 46 S HN 0.293 nan 8.310 nan 0.000 0.459 47 Q N 0.563 120.399 119.800 0.059 0.000 2.123 47 Q HA 0.086 4.426 4.340 -0.000 0.000 0.199 47 Q C 2.542 178.626 176.000 0.139 0.000 0.966 47 Q CA 1.291 57.148 55.803 0.090 0.000 0.845 47 Q CB -0.825 27.969 28.738 0.094 0.000 0.907 47 Q HN 0.653 nan 8.270 nan 0.000 0.439 48 A N 0.969 123.878 122.820 0.147 0.000 1.908 48 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 48 A C 2.067 179.768 177.584 0.195 0.000 1.181 48 A CA 1.919 54.068 52.037 0.187 0.000 0.627 48 A CB -0.543 18.410 19.000 -0.079 0.000 0.818 48 A HN 0.380 nan 8.150 nan 0.000 0.445 49 Q N -0.847 119.019 119.800 0.111 0.000 2.297 49 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 49 Q C 2.017 178.054 176.000 0.062 0.000 0.962 49 Q CA 1.362 57.219 55.803 0.090 0.000 0.879 49 Q CB -0.102 28.665 28.738 0.048 0.000 0.947 49 Q HN 0.780 nan 8.270 nan 0.000 0.462 50 Q N -0.745 119.097 119.800 0.071 0.000 2.331 50 Q HA -0.099 4.241 4.340 -0.000 0.000 0.203 50 Q C 1.692 177.728 176.000 0.060 0.000 0.944 50 Q CA 0.763 56.599 55.803 0.055 0.000 0.892 50 Q CB 0.218 28.989 28.738 0.055 0.000 0.983 50 Q HN 0.438 nan 8.270 nan 0.000 0.482 51 Q N 0.224 120.082 119.800 0.096 0.000 2.212 51 Q HA -0.102 4.238 4.340 -0.000 0.000 0.199 51 Q C 1.925 177.931 176.000 0.009 0.000 0.950 51 Q CA 0.415 56.277 55.803 0.098 0.000 0.863 51 Q CB 0.201 29.075 28.738 0.226 0.000 0.944 51 Q HN 0.259 nan 8.270 nan 0.000 0.465 52 L N 1.190 122.388 121.223 -0.041 0.000 2.046 52 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 52 L C 1.648 178.450 176.870 -0.112 0.000 1.077 52 L CA 1.902 56.633 54.840 -0.181 0.000 0.747 52 L CB -0.153 41.790 42.059 -0.192 0.000 0.896 52 L HN 0.211 nan 8.230 nan 0.000 0.432 53 E N -1.095 119.076 120.200 -0.049 0.000 2.158 53 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 53 E C 2.227 178.814 176.600 -0.022 0.000 0.982 53 E CA 0.557 56.935 56.400 -0.037 0.000 0.823 53 E CB -0.069 29.625 29.700 -0.009 0.000 0.766 53 E HN 0.432 nan 8.360 nan 0.000 0.468 54 R N 0.631 121.129 120.500 -0.004 0.000 2.189 54 R HA -0.014 4.326 4.340 -0.000 0.000 0.223 54 R C 2.035 178.334 176.300 -0.001 0.000 1.092 54 R CA 1.025 57.133 56.100 0.013 0.000 0.989 54 R CB -0.039 30.275 30.300 0.024 0.000 0.876 54 R HN 0.072 nan 8.270 nan 0.000 0.457 55 A N 0.604 123.402 122.820 -0.036 0.000 2.178 55 A HA -0.037 4.283 4.320 -0.000 0.000 0.211 55 A C 1.794 179.320 177.584 -0.097 0.000 1.157 55 A CA 0.361 52.361 52.037 -0.061 0.000 0.780 55 A CB -0.146 18.802 19.000 -0.086 0.000 0.828 55 A HN 0.146 nan 8.150 nan 0.000 0.476 56 K N -0.509 119.817 120.400 -0.123 0.000 2.160 56 K HA -0.215 4.105 4.320 -0.000 0.000 0.206 56 K C 0.331 176.716 176.600 -0.357 0.000 1.047 56 K CA 1.737 57.882 56.287 -0.236 0.000 0.930 56 K CB -0.215 32.133 32.500 -0.253 0.000 0.720 56 K HN 0.716 nan 8.250 nan 0.000 0.450 57 H N -0.481 118.560 119.070 -0.050 0.000 2.492 57 H HA 0.239 4.795 4.556 -0.000 0.000 0.264 57 H C -0.807 174.487 175.328 -0.058 0.000 1.150 57 H CA -0.492 55.526 56.048 -0.050 0.000 0.962 57 H CB 0.674 30.415 29.762 -0.034 0.000 1.766 57 H HN -0.042 nan 8.280 nan 0.000 0.589 58 K N 1.228 121.628 120.400 0.000 0.000 2.095 58 K HA 0.298 4.618 4.320 -0.000 0.000 0.252 58 K C -2.578 173.981 176.600 -0.069 0.000 0.977 58 K CA -1.923 54.348 56.287 -0.027 0.000 0.900 58 K CB 0.883 33.357 32.500 -0.043 0.000 1.060 58 K HN 0.012 nan 8.250 nan 0.000 0.449 59 P HA -0.000 nan 4.420 nan 0.000 0.269 59 P C -0.721 176.475 177.300 -0.173 0.000 1.209 59 P CA -0.348 62.681 63.100 -0.118 0.000 0.776 59 P CB 0.470 32.116 31.700 -0.090 0.000 0.876 60 V N 3.057 122.823 119.914 -0.247 0.000 2.403 60 V HA 0.065 4.185 4.120 -0.000 0.000 0.265 60 V C 1.495 177.435 176.094 -0.257 0.000 1.034 60 V CA 0.833 62.929 62.300 -0.340 0.000 1.036 60 V CB -0.245 31.221 31.823 -0.596 0.000 1.032 60 V HN 0.721 nan 8.190 nan 0.000 0.478 61 A N 6.319 128.994 122.820 -0.242 0.000 1.855 61 A HA 0.191 4.511 4.320 -0.000 0.000 0.215 61 A C 0.674 178.268 177.584 0.016 0.000 1.191 61 A CA 1.665 53.630 52.037 -0.119 0.000 0.613 61 A CB -0.056 18.868 19.000 -0.127 0.000 0.829 61 A HN 1.015 nan 8.150 nan 0.000 0.442 62 F N -5.080 114.775 119.950 -0.158 0.000 2.817 62 F HA 0.742 5.269 4.527 -0.000 0.000 0.317 62 F C -0.693 175.076 175.800 -0.051 0.000 1.168 62 F CA -1.189 56.756 58.000 -0.093 0.000 0.911 62 F CB 0.764 39.707 39.000 -0.096 0.000 1.337 62 F HN 0.260 nan 8.300 nan 0.000 0.464 63 A N 0.771 123.791 122.820 0.334 0.000 2.469 63 A HA 0.938 5.258 4.320 -0.000 0.000 0.299 63 A C -1.218 176.556 177.584 0.317 0.000 1.098 63 A CA -0.359 51.833 52.037 0.258 0.000 0.737 63 A CB 1.731 20.925 19.000 0.325 0.000 1.312 63 A HN 2.057 nan 8.150 nan 0.000 0.414 64 V N -1.268 118.733 119.914 0.146 0.000 3.007 64 V HA 0.841 4.961 4.120 -0.000 0.000 0.311 64 V C -0.531 175.487 176.094 -0.126 0.000 1.120 64 V CA -0.958 61.364 62.300 0.036 0.000 0.980 64 V CB 1.712 33.428 31.823 -0.177 0.000 1.033 64 V HN 1.103 nan 8.190 nan 0.000 0.429 65 R N 1.990 122.385 120.500 -0.174 0.000 2.387 65 R HA 0.665 5.005 4.340 -0.000 0.000 0.314 65 R C 0.066 176.226 176.300 -0.234 0.000 0.958 65 R CA 0.172 55.971 56.100 -0.502 0.000 0.846 65 R CB 1.689 31.691 30.300 -0.498 0.000 1.147 65 R HN 1.132 nan 8.270 nan 0.000 0.447 66 T N 0.793 115.182 114.554 -0.276 0.000 2.910 66 T HA 0.224 4.574 4.350 -0.000 0.000 0.293 66 T C 0.420 175.110 174.700 -0.016 0.000 1.015 66 T CA -0.751 61.323 62.100 -0.042 0.000 1.094 66 T CB 1.068 69.817 68.868 -0.199 0.000 0.968 66 T HN 0.596 nan 8.240 nan 0.000 0.521 67 N N 0.703 119.430 118.700 0.045 0.000 2.184 67 N HA 0.232 4.972 4.740 -0.000 0.000 0.206 67 N C 0.014 175.546 175.510 0.037 0.000 1.151 67 N CA 0.089 53.147 53.050 0.014 0.000 0.878 67 N CB 0.906 39.384 38.487 -0.015 0.000 1.014 67 N HN 0.744 nan 8.380 nan 0.000 0.512 68 V N -2.388 117.594 119.914 0.113 0.000 3.188 68 V HA 0.685 4.805 4.120 -0.000 0.000 0.305 68 V C -0.033 176.235 176.094 0.290 0.000 1.232 68 V CA -1.069 61.312 62.300 0.135 0.000 1.043 68 V CB 1.563 33.427 31.823 0.067 0.000 1.068 68 V HN 0.063 nan 8.190 nan 0.000 0.439 69 S N 0.926 116.729 115.700 0.171 0.000 2.672 69 S HA 0.855 5.325 4.470 -0.000 0.000 0.276 69 S C -0.900 173.674 174.600 -0.042 0.000 1.207 69 S CA -0.473 57.797 58.200 0.116 0.000 1.002 69 S CB 1.467 64.697 63.200 0.050 0.000 0.998 69 S HN 1.895 nan 8.310 nan 0.000 0.542 70 Y N -0.520 119.454 120.300 -0.543 0.000 2.480 70 Y HA 0.469 5.019 4.550 -0.000 0.000 0.329 70 Y C -1.379 174.242 175.900 -0.466 0.000 1.127 70 Y CA -1.233 56.518 58.100 -0.582 0.000 1.037 70 Y CB 1.306 39.203 38.460 -0.938 0.000 1.320 70 Y HN 1.045 nan 8.280 nan 0.000 0.446 71 C N 6.089 124.876 119.300 -0.854 0.000 2.439 71 C HA 0.532 4.992 4.460 -0.000 0.000 0.298 71 C C 1.481 175.977 174.990 -0.823 0.000 1.094 71 C CA 0.423 59.062 59.018 -0.633 0.000 1.609 71 C CB -1.260 26.277 27.740 -0.337 0.000 1.723 71 C HN 1.155 nan 8.230 nan 0.000 0.423 72 G N 2.174 110.427 108.800 -0.910 0.000 2.448 72 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.219 72 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.219 72 G C 1.513 176.325 174.900 -0.147 0.000 1.127 72 G CA 1.236 46.069 45.100 -0.445 0.000 0.766 72 G HN 0.734 nan 8.290 nan 0.000 0.552 73 V N 0.202 120.030 119.914 -0.142 0.000 2.867 73 V HA 0.026 4.146 4.120 -0.000 0.000 0.260 73 V C 2.421 178.464 176.094 -0.086 0.000 1.099 73 V CA 1.328 63.581 62.300 -0.079 0.000 1.122 73 V CB -0.109 31.674 31.823 -0.066 0.000 0.708 73 V HN 0.431 nan 8.190 nan 0.000 0.490 74 L N -0.956 120.188 121.223 -0.130 0.000 2.463 74 L HA 0.225 4.565 4.340 -0.000 0.000 0.219 74 L C 0.886 177.718 176.870 -0.064 0.000 1.088 74 L CA 0.104 54.884 54.840 -0.100 0.000 0.849 74 L CB -0.118 41.868 42.059 -0.122 0.000 1.012 74 L HN 0.226 nan 8.230 nan 0.000 0.468 75 D N 1.375 121.741 120.400 -0.058 0.000 2.368 75 D HA -0.079 4.561 4.640 -0.000 0.000 0.268 75 D C 1.017 177.361 176.300 0.073 0.000 1.298 75 D CA 0.337 54.381 54.000 0.074 0.000 0.938 75 D CB 1.002 41.974 40.800 0.287 0.000 1.101 75 D HN 0.093 nan 8.370 nan 0.000 0.509 76 E N 3.115 123.346 120.200 0.052 0.000 2.150 76 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 76 E C 1.205 177.817 176.600 0.019 0.000 0.985 76 E CA 0.704 57.114 56.400 0.018 0.000 0.814 76 E CB 0.115 29.822 29.700 0.011 0.000 0.752 76 E HN 0.691 nan 8.360 nan 0.000 0.466 77 E N 0.247 120.510 120.200 0.106 0.000 2.515 77 E HA -0.061 4.288 4.350 -0.000 0.000 0.201 77 E C 0.572 177.172 176.600 0.000 0.000 1.071 77 E CA -0.198 56.283 56.400 0.135 0.000 0.880 77 E CB -0.174 29.696 29.700 0.284 0.000 0.828 77 E HN 0.052 nan 8.360 nan 0.000 0.540 78 C N 1.992 121.185 119.300 -0.179 0.000 2.523 78 C HA -0.013 4.447 4.460 -0.000 0.000 0.406 78 C C -0.957 173.476 174.990 -0.929 0.000 1.449 78 C CA -1.440 57.020 59.018 -0.929 0.000 1.588 78 C CB 0.294 27.707 27.740 -0.545 0.000 2.514 78 C HN 0.204 nan 8.230 nan 0.000 0.606 79 P HA -0.105 nan 4.420 nan 0.000 0.218 79 P C -0.163 176.637 177.300 -0.833 0.000 1.150 79 P CA 1.344 63.728 63.100 -1.194 0.000 0.841 79 P CB 0.057 30.510 31.700 -2.079 0.000 0.784 80 V N 0.223 119.661 119.914 -0.794 0.000 2.462 80 V HA 0.085 4.205 4.120 -0.000 0.000 0.288 80 V C -0.108 175.838 176.094 -0.246 0.000 1.020 80 V CA -0.995 61.080 62.300 -0.376 0.000 0.857 80 V CB 1.193 32.903 31.823 -0.189 0.000 1.013 80 V HN 0.047 nan 8.190 nan 0.000 0.431 81 Q N 3.003 122.693 119.800 -0.183 0.000 2.398 81 Q HA 0.273 4.613 4.340 -0.000 0.000 0.329 81 Q C 1.070 177.025 176.000 -0.075 0.000 1.079 81 Q CA 0.829 56.561 55.803 -0.119 0.000 1.041 81 Q CB 0.074 28.761 28.738 -0.086 0.000 1.084 81 Q HN 1.285 nan 8.270 nan 0.000 0.386 82 G N 2.093 110.860 108.800 -0.055 0.000 2.159 82 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.256 82 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.256 82 G C 0.506 175.410 174.900 0.006 0.000 0.977 82 G CA 0.226 45.313 45.100 -0.022 0.000 0.652 82 G HN 0.576 nan 8.290 nan 0.000 0.531 83 S N -0.009 115.700 115.700 0.015 0.000 2.593 83 S HA 0.469 4.939 4.470 -0.000 0.000 0.236 83 S C 1.233 175.926 174.600 0.154 0.000 0.991 83 S CA 0.409 58.665 58.200 0.094 0.000 0.963 83 S CB 0.521 63.830 63.200 0.182 0.000 0.865 83 S HN 1.188 nan 8.310 nan 0.000 0.488 84 G N 1.271 110.142 108.800 0.118 0.000 2.380 84 G HA2 0.434 4.394 3.960 -0.000 0.000 0.262 84 G HA3 0.434 4.394 3.960 -0.000 0.000 0.262 84 G C -0.022 175.032 174.900 0.257 0.000 1.243 84 G CA -0.164 45.081 45.100 0.243 0.000 0.865 84 G HN 0.241 nan 8.290 nan 0.000 0.513 85 V N 2.757 122.901 119.914 0.383 0.000 3.237 85 V HA 0.262 4.382 4.120 -0.000 0.000 0.305 85 V C -0.242 176.032 176.094 0.299 0.000 1.096 85 V CA -0.554 61.953 62.300 0.345 0.000 1.130 85 V CB 1.205 33.297 31.823 0.447 0.000 1.048 85 V HN 0.744 nan 8.190 nan 0.000 0.484 86 N N 4.281 123.111 118.700 0.217 0.000 2.352 86 N HA 0.600 5.340 4.740 -0.000 0.000 0.291 86 N C -1.303 174.316 175.510 0.182 0.000 1.040 86 N CA -0.115 52.967 53.050 0.053 0.000 0.864 86 N CB 1.860 40.350 38.487 0.004 0.000 1.440 86 N HN 0.630 nan 8.380 nan 0.000 0.483 87 F N -0.966 119.084 119.950 0.167 0.000 2.668 87 F HA 0.599 5.126 4.527 -0.000 0.000 0.309 87 F C -0.335 175.532 175.800 0.111 0.000 1.117 87 F CA -0.990 57.090 58.000 0.132 0.000 0.951 87 F CB 1.042 40.129 39.000 0.146 0.000 1.323 87 F HN 0.000 nan 8.300 nan 0.000 0.451 88 E N 1.067 121.495 120.200 0.380 0.000 2.302 88 E HA 0.670 5.020 4.350 -0.000 0.000 0.255 88 E C -0.328 176.466 176.600 0.322 0.000 1.099 88 E CA -0.815 55.737 56.400 0.254 0.000 0.929 88 E CB 1.679 31.471 29.700 0.152 0.000 1.203 88 E HN 0.933 nan 8.360 nan 0.000 0.459 89 A N 0.997 123.936 122.820 0.198 0.000 2.386 89 A HA 0.231 4.551 4.320 -0.000 0.000 0.248 89 A C 0.161 177.783 177.584 0.063 0.000 1.082 89 A CA -0.075 52.047 52.037 0.142 0.000 0.789 89 A CB 0.123 19.175 19.000 0.088 0.000 1.025 89 A HN 0.542 nan 8.150 nan 0.000 0.490 90 K N -0.315 120.071 120.400 -0.024 0.000 3.391 90 K HA -0.119 4.201 4.320 -0.000 0.000 0.307 90 K C -0.492 175.989 176.600 -0.199 0.000 1.304 90 K CA 1.364 57.582 56.287 -0.114 0.000 0.904 90 K CB -2.113 30.378 32.500 -0.016 0.000 1.293 90 K HN 0.867 nan 8.250 nan 0.000 0.470 91 D N -0.587 119.705 120.400 -0.179 0.000 2.348 91 D HA 0.489 5.129 4.640 -0.000 0.000 0.249 91 D C 0.215 176.255 176.300 -0.433 0.000 1.110 91 D CA -0.106 53.815 54.000 -0.131 0.000 0.967 91 D CB 0.364 41.166 40.800 0.003 0.000 1.139 91 D HN -0.137 nan 8.370 nan 0.000 0.466 92 F N 0.116 120.019 119.950 -0.079 0.000 2.480 92 F HA 0.505 5.032 4.527 -0.000 0.000 0.329 92 F C -0.032 175.656 175.800 -0.186 0.000 1.091 92 F CA -0.732 57.198 58.000 -0.117 0.000 0.972 92 F CB 1.116 40.072 39.000 -0.073 0.000 1.150 92 F HN -0.079 nan 8.300 nan 0.000 0.467 93 L N 2.632 123.818 121.223 -0.062 0.000 2.408 93 L HA 0.444 4.784 4.340 -0.000 0.000 0.268 93 L C -0.946 175.899 176.870 -0.041 0.000 0.986 93 L CA -0.638 54.133 54.840 -0.116 0.000 0.820 93 L CB 2.308 44.234 42.059 -0.221 0.000 1.303 93 L HN 0.620 nan 8.230 nan 0.000 0.411 94 H N 3.774 122.763 119.070 -0.134 0.000 2.556 94 H HA 0.405 4.961 4.556 -0.000 0.000 0.310 94 H C -0.595 174.555 175.328 -0.296 0.000 1.057 94 H CA -0.979 54.946 56.048 -0.205 0.000 1.264 94 H CB 1.431 31.079 29.762 -0.190 0.000 1.404 94 H HN 0.229 nan 8.280 nan 0.000 0.462 95 I N 4.311 124.633 120.570 -0.414 0.000 2.325 95 I HA 0.007 4.177 4.170 -0.000 0.000 0.291 95 I C 1.064 176.887 176.117 -0.490 0.000 1.019 95 I CA -0.323 60.623 61.300 -0.590 0.000 1.302 95 I CB 1.342 38.531 38.000 -1.352 0.000 1.401 95 I HN 0.647 nan 8.210 nan 0.000 0.485 96 K N 4.962 125.187 120.400 -0.292 0.000 2.078 96 K HA 0.071 4.391 4.320 -0.000 0.000 0.203 96 K C 0.589 177.077 176.600 -0.186 0.000 1.043 96 K CA 0.795 56.951 56.287 -0.219 0.000 0.960 96 K CB 0.587 32.994 32.500 -0.155 0.000 0.761 96 K HN 0.810 nan 8.250 nan 0.000 0.448 97 E N 0.131 120.244 120.200 -0.145 0.000 2.447 97 E HA 0.263 4.613 4.350 -0.000 0.000 0.279 97 E C -1.514 175.093 176.600 0.012 0.000 1.053 97 E CA -0.900 55.456 56.400 -0.074 0.000 0.840 97 E CB 1.715 31.404 29.700 -0.018 0.000 1.409 97 E HN -0.130 nan 8.360 nan 0.000 0.461 98 K N 0.969 121.415 120.400 0.076 0.000 2.185 98 K HA 0.199 4.519 4.320 -0.000 0.000 0.269 98 K C -0.707 176.089 176.600 0.326 0.000 0.987 98 K CA -0.461 55.972 56.287 0.243 0.000 0.865 98 K CB 0.933 33.545 32.500 0.186 0.000 1.090 98 K HN 0.614 nan 8.250 nan 0.000 0.450 99 Y N 2.759 123.276 120.300 0.361 0.000 2.266 99 Y HA 0.096 4.646 4.550 -0.000 0.000 0.294 99 Y C 0.437 176.521 175.900 0.307 0.000 1.127 99 Y CA 1.212 59.521 58.100 0.349 0.000 1.140 99 Y CB 0.513 39.295 38.460 0.536 0.000 1.071 99 Y HN 0.702 nan 8.280 nan 0.000 0.525 100 S N -1.562 114.379 115.700 0.401 0.000 2.727 100 S HA 0.258 4.728 4.470 -0.000 0.000 0.278 100 S C -0.036 174.743 174.600 0.299 0.000 1.186 100 S CA -0.575 57.769 58.200 0.241 0.000 0.836 100 S CB 0.615 63.976 63.200 0.269 0.000 1.186 100 S HN 0.237 nan 8.310 nan 0.000 0.499 101 N N 0.862 119.679 118.700 0.194 0.000 2.364 101 N HA -0.067 4.673 4.740 -0.000 0.000 0.183 101 N C 0.238 175.785 175.510 0.062 0.000 1.022 101 N CA 1.411 54.548 53.050 0.145 0.000 0.883 101 N CB -0.409 38.129 38.487 0.085 0.000 0.965 101 N HN 0.563 nan 8.380 nan 0.000 0.438 102 D N -1.329 119.104 120.400 0.055 0.000 2.355 102 D HA 0.061 4.701 4.640 -0.000 0.000 0.206 102 D C -0.226 175.758 176.300 -0.527 0.000 1.010 102 D CA 0.347 54.192 54.000 -0.259 0.000 0.875 102 D CB 0.313 40.969 40.800 -0.240 0.000 0.966 102 D HN 0.154 nan 8.370 nan 0.000 0.512 103 W N -0.122 121.275 121.300 0.161 0.000 2.883 103 W HA 0.413 5.073 4.660 -0.000 0.000 0.335 103 W C -0.490 176.327 176.519 0.497 0.000 1.083 103 W CA -1.053 56.444 57.345 0.253 0.000 1.233 103 W CB 0.986 30.663 29.460 0.361 0.000 1.412 103 W HN -0.282 nan 8.180 nan 0.000 0.490 104 W N 2.483 124.080 121.300 0.495 0.000 2.703 104 W HA 0.747 5.407 4.660 -0.000 0.000 0.359 104 W C -0.538 176.119 176.519 0.230 0.000 1.168 104 W CA -2.117 55.411 57.345 0.305 0.000 1.177 104 W CB 0.547 30.114 29.460 0.177 0.000 1.434 104 W HN -0.014 nan 8.180 nan 0.000 0.618 105 I N 1.349 122.083 120.570 0.273 0.000 2.466 105 I HA 0.723 4.893 4.170 -0.000 0.000 0.289 105 I C 0.460 176.555 176.117 -0.037 0.000 1.026 105 I CA -0.332 60.955 61.300 -0.023 0.000 1.078 105 I CB 1.529 39.425 38.000 -0.174 0.000 1.249 105 I HN 0.497 nan 8.210 nan 0.000 0.429 106 G N 5.398 114.173 108.800 -0.042 0.000 2.529 106 G HA2 0.702 4.662 3.960 -0.000 0.000 0.238 106 G HA3 0.702 4.662 3.960 -0.000 0.000 0.238 106 G C -1.621 173.261 174.900 -0.030 0.000 1.207 106 G CA -0.708 44.357 45.100 -0.058 0.000 0.928 106 G HN 0.721 nan 8.290 nan 0.000 0.495 107 R N -1.314 119.178 120.500 -0.014 0.000 2.728 107 R HA 0.591 4.931 4.340 -0.000 0.000 0.274 107 R C -1.341 174.951 176.300 -0.014 0.000 1.032 107 R CA -1.006 55.093 56.100 -0.002 0.000 0.866 107 R CB 0.617 30.898 30.300 -0.033 0.000 1.263 107 R HN 0.478 nan 8.270 nan 0.000 0.475 108 L N 1.557 122.788 121.223 0.013 0.000 2.426 108 L HA 0.221 4.561 4.340 -0.000 0.000 0.271 108 L C 0.057 176.887 176.870 -0.067 0.000 1.169 108 L CA -0.816 54.028 54.840 0.006 0.000 0.836 108 L CB 1.332 43.434 42.059 0.071 0.000 1.112 108 L HN 0.413 nan 8.230 nan 0.000 0.465 109 V N 4.385 124.234 119.914 -0.107 0.000 2.153 109 V HA 0.139 4.259 4.120 -0.000 0.000 0.250 109 V C 0.186 176.224 176.094 -0.093 0.000 1.334 109 V CA -0.027 62.145 62.300 -0.213 0.000 1.249 109 V CB -0.912 30.706 31.823 -0.342 0.000 1.371 109 V HN 0.794 nan 8.190 nan 0.000 0.498 110 K N 1.671 122.030 120.400 -0.068 0.000 2.562 110 K HA 0.545 4.865 4.320 -0.000 0.000 0.267 110 K C -0.791 175.792 176.600 -0.028 0.000 0.938 110 K CA -0.976 55.297 56.287 -0.023 0.000 0.840 110 K CB 1.931 34.447 32.500 0.025 0.000 1.390 110 K HN 0.239 nan 8.250 nan 0.000 0.428 111 E N 0.550 120.740 120.200 -0.016 0.000 2.467 111 E HA 0.093 4.443 4.350 -0.000 0.000 0.264 111 E C 0.641 177.242 176.600 0.001 0.000 1.020 111 E CA 1.314 57.709 56.400 -0.007 0.000 0.945 111 E CB 0.103 29.809 29.700 0.009 0.000 0.942 111 E HN 0.893 nan 8.360 nan 0.000 0.449 112 G N 2.226 111.026 108.800 -0.000 0.000 2.198 112 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 112 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 112 G C 0.409 175.309 174.900 0.001 0.000 1.025 112 G CA -0.013 45.089 45.100 0.004 0.000 0.769 112 G HN 0.759 nan 8.290 nan 0.000 0.507 113 G N 0.168 108.961 108.800 -0.011 0.000 2.530 113 G HA2 0.480 4.440 3.960 -0.000 0.000 0.313 113 G HA3 0.480 4.440 3.960 -0.000 0.000 0.313 113 G C -0.164 174.723 174.900 -0.021 0.000 0.971 113 G CA -0.229 44.865 45.100 -0.010 0.000 1.237 113 G HN 0.249 nan 8.290 nan 0.000 0.446 114 D N 1.235 121.629 120.400 -0.009 0.000 2.372 114 D HA 0.063 4.703 4.640 -0.000 0.000 0.243 114 D C 0.898 177.180 176.300 -0.030 0.000 1.121 114 D CA -0.113 53.873 54.000 -0.024 0.000 0.898 114 D CB 1.641 42.434 40.800 -0.011 0.000 1.202 114 D HN 0.307 nan 8.370 nan 0.000 0.428 115 I N 1.008 121.539 120.570 -0.064 0.000 2.692 115 I HA 0.256 4.426 4.170 -0.000 0.000 0.284 115 I C 0.032 176.105 176.117 -0.074 0.000 1.159 115 I CA 0.338 61.587 61.300 -0.086 0.000 1.423 115 I CB 0.301 38.221 38.000 -0.133 0.000 1.380 115 I HN 0.426 nan 8.210 nan 0.000 0.580 116 A N 6.199 128.974 122.820 -0.074 0.000 2.557 116 A HA 0.607 4.927 4.320 -0.000 0.000 0.292 116 A C -1.520 176.016 177.584 -0.081 0.000 1.139 116 A CA -0.591 51.425 52.037 -0.035 0.000 0.665 116 A CB 0.553 19.610 19.000 0.096 0.000 1.285 116 A HN 0.529 nan 8.150 nan 0.000 0.433 117 F N 0.266 120.267 119.950 0.086 0.000 2.396 117 F HA 0.621 5.147 4.527 -0.000 0.000 0.343 117 F C 0.238 176.278 175.800 0.400 0.000 1.104 117 F CA 0.263 58.362 58.000 0.165 0.000 1.161 117 F CB 1.255 40.185 39.000 -0.117 0.000 1.146 117 F HN 0.256 nan 8.300 nan 0.000 0.522 118 I N 5.588 126.553 120.570 0.658 0.000 2.465 118 I HA 0.302 4.472 4.170 -0.000 0.000 0.291 118 I C -2.317 173.966 176.117 0.278 0.000 1.014 118 I CA -2.397 59.200 61.300 0.494 0.000 1.093 118 I CB 2.333 40.554 38.000 0.369 0.000 1.267 118 I HN 0.302 nan 8.210 nan 0.000 0.431 119 P HA 0.070 nan 4.420 nan 0.000 0.271 119 P C -0.366 176.530 177.300 -0.672 0.000 1.216 119 P CA -0.127 62.496 63.100 -0.795 0.000 0.771 119 P CB 0.986 32.054 31.700 -1.053 0.000 0.864 120 S N 3.280 118.449 115.700 -0.886 0.000 2.655 120 S HA 0.315 4.785 4.470 -0.000 0.000 0.265 120 S C -1.731 172.463 174.600 -0.677 0.000 1.240 120 S CA -1.222 56.328 58.200 -1.083 0.000 0.986 120 S CB -0.239 62.397 63.200 -0.941 0.000 0.985 120 S HN 0.241 nan 8.310 nan 0.000 0.562 121 P HA -0.094 nan 4.420 nan 0.000 0.218 121 P C 1.653 178.788 177.300 -0.275 0.000 1.149 121 P CA 1.007 63.882 63.100 -0.376 0.000 0.817 121 P CB 0.026 31.633 31.700 -0.154 0.000 0.785 122 Q N -0.093 119.562 119.800 -0.242 0.000 1.921 122 Q HA -0.254 4.086 4.340 -0.000 0.000 0.208 122 Q C 2.420 178.282 176.000 -0.230 0.000 0.994 122 Q CA 1.788 57.480 55.803 -0.184 0.000 0.857 122 Q CB -0.359 28.292 28.738 -0.146 0.000 0.925 122 Q HN -0.078 nan 8.270 nan 0.000 0.421 123 R N 0.114 120.417 120.500 -0.328 0.000 2.154 123 R HA -0.151 4.189 4.340 -0.000 0.000 0.248 123 R C 2.201 178.314 176.300 -0.311 0.000 1.155 123 R CA 1.351 57.234 56.100 -0.362 0.000 0.979 123 R CB -0.343 29.578 30.300 -0.632 0.000 0.869 123 R HN 0.358 nan 8.270 nan 0.000 0.452 124 L N -0.123 120.887 121.223 -0.356 0.000 2.141 124 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 124 L C 2.282 179.052 176.870 -0.167 0.000 1.094 124 L CA 1.242 55.911 54.840 -0.284 0.000 0.763 124 L CB -0.385 41.447 42.059 -0.379 0.000 0.908 124 L HN 0.268 nan 8.230 nan 0.000 0.437 125 E N 0.158 120.267 120.200 -0.152 0.000 2.106 125 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 125 E C 2.220 178.779 176.600 -0.068 0.000 0.984 125 E CA 1.391 57.743 56.400 -0.079 0.000 0.806 125 E CB 0.037 29.692 29.700 -0.076 0.000 0.750 125 E HN 0.280 nan 8.360 nan 0.000 0.458 126 S N 0.351 115.998 115.700 -0.087 0.000 2.354 126 S HA -0.178 4.292 4.470 -0.000 0.000 0.219 126 S C 2.066 176.640 174.600 -0.043 0.000 1.035 126 S CA 1.447 59.610 58.200 -0.062 0.000 1.037 126 S CB -0.495 62.664 63.200 -0.068 0.000 0.956 126 S HN 0.287 nan 8.310 nan 0.000 0.428 127 I N 1.511 122.052 120.570 -0.048 0.000 2.248 127 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 127 I C 2.762 178.868 176.117 -0.017 0.000 1.107 127 I CA 1.406 62.695 61.300 -0.019 0.000 1.373 127 I CB -0.363 37.641 38.000 0.006 0.000 1.055 127 I HN 0.259 nan 8.210 nan 0.000 0.418 128 R N 0.790 121.273 120.500 -0.027 0.000 2.148 128 R HA -0.152 4.188 4.340 -0.000 0.000 0.227 128 R C 2.022 178.316 176.300 -0.011 0.000 1.103 128 R CA 1.238 57.327 56.100 -0.017 0.000 0.983 128 R CB 0.078 30.368 30.300 -0.016 0.000 0.874 128 R HN 0.219 nan 8.270 nan 0.000 0.451 129 L N 0.596 121.811 121.223 -0.014 0.000 2.249 129 L HA 0.092 4.432 4.340 -0.000 0.000 0.207 129 L C 1.690 178.554 176.870 -0.010 0.000 1.090 129 L CA 1.469 56.302 54.840 -0.011 0.000 0.802 129 L CB -0.066 41.983 42.059 -0.015 0.000 0.947 129 L HN -0.013 nan 8.230 nan 0.000 0.453 130 K N -0.447 119.947 120.400 -0.011 0.000 2.525 130 K HA -0.012 4.308 4.320 -0.000 0.000 0.192 130 K C 1.169 177.764 176.600 -0.007 0.000 1.029 130 K CA 0.457 56.739 56.287 -0.008 0.000 1.029 130 K CB 0.110 32.607 32.500 -0.006 0.000 0.814 130 K HN 0.451 nan 8.250 nan 0.000 0.503 131 Q N -0.676 119.120 119.800 -0.008 0.000 2.217 131 Q HA 0.046 4.386 4.340 -0.000 0.000 0.217 131 Q C 1.239 177.235 176.000 -0.008 0.000 0.844 131 Q CA -0.001 55.797 55.803 -0.009 0.000 0.957 131 Q CB 0.823 29.555 28.738 -0.010 0.000 1.127 131 Q HN 0.271 nan 8.270 nan 0.000 0.503 132 E N 1.018 121.214 120.200 -0.007 0.000 2.102 132 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 132 E C 1.575 178.172 176.600 -0.005 0.000 0.971 132 E CA 0.524 56.921 56.400 -0.005 0.000 0.821 132 E CB 0.417 30.115 29.700 -0.004 0.000 0.777 132 E HN 0.125 nan 8.360 nan 0.000 0.460 133 Q N 0.932 120.729 119.800 -0.006 0.000 2.170 133 Q HA -0.109 4.231 4.340 -0.000 0.000 0.203 133 Q C 1.626 177.623 176.000 -0.005 0.000 0.976 133 Q CA 1.334 57.133 55.803 -0.005 0.000 0.858 133 Q CB 0.116 28.851 28.738 -0.006 0.000 0.907 133 Q HN 0.017 nan 8.270 nan 0.000 0.433 134 K N -0.773 119.623 120.400 -0.006 0.000 2.365 134 K HA 0.090 4.410 4.320 -0.000 0.000 0.199 134 K C 0.319 176.915 176.600 -0.006 0.000 1.045 134 K CA 0.553 56.836 56.287 -0.006 0.000 0.962 134 K CB 0.180 32.676 32.500 -0.007 0.000 0.759 134 K HN 0.093 nan 8.250 nan 0.000 0.469 135 A N 2.244 125.061 122.820 -0.006 0.000 3.051 135 A HA 0.119 4.439 4.320 -0.000 0.000 0.257 135 A C -0.530 177.051 177.584 -0.004 0.000 1.785 135 A CA -0.044 51.990 52.037 -0.005 0.000 1.420 135 A CB -0.776 18.221 19.000 -0.005 0.000 1.063 135 A HN 0.371 nan 8.150 nan 0.000 0.630 168 V N 6.370 125.988 119.914 -0.494 0.000 2.409 168 V HA 0.285 4.405 4.120 -0.000 0.000 0.291 168 V C -1.979 173.843 176.094 -0.453 0.000 1.020 168 V CA -1.461 60.654 62.300 -0.309 0.000 0.848 168 V CB 1.344 33.059 31.823 -0.180 0.000 0.990 168 V HN 0.591 nan 8.190 nan 0.000 0.430 169 P HA 0.196 nan 4.420 nan 0.000 0.268 169 P C -2.153 175.081 177.300 -0.110 0.000 1.208 169 P CA -1.057 62.002 63.100 -0.069 0.000 0.777 169 P CB 0.206 31.933 31.700 0.044 0.000 0.875 170 P HA -0.047 nan 4.420 nan 0.000 0.221 170 P C -0.509 176.701 177.300 -0.151 0.000 1.150 170 P CA 1.229 64.159 63.100 -0.284 0.000 0.800 170 P CB 0.086 31.431 31.700 -0.592 0.000 0.787 171 Y N -1.202 119.099 120.300 0.000 0.000 2.499 171 Y HA 0.397 4.947 4.550 -0.000 0.000 0.347 171 Y C 0.022 175.947 175.900 0.042 0.000 0.987 171 Y CA -1.498 56.614 58.100 0.021 0.000 1.044 171 Y CB 1.855 40.379 38.460 0.107 0.000 1.245 171 Y HN -0.328 nan 8.280 nan 0.000 0.461 172 D N 1.840 122.362 120.400 0.204 0.000 2.391 172 D HA 0.305 4.945 4.640 -0.000 0.000 0.245 172 D C -0.854 175.548 176.300 0.170 0.000 1.069 172 D CA -0.392 53.696 54.000 0.145 0.000 0.831 172 D CB 2.753 43.612 40.800 0.099 0.000 1.204 172 D HN 0.137 nan 8.370 nan 0.000 0.503 173 V N 2.644 122.660 119.914 0.169 0.000 2.508 173 V HA 0.264 4.384 4.120 -0.000 0.000 0.281 173 V C 0.682 176.983 176.094 0.345 0.000 1.041 173 V CA -0.242 62.183 62.300 0.208 0.000 1.016 173 V CB 1.026 32.888 31.823 0.064 0.000 0.984 173 V HN 0.390 nan 8.190 nan 0.000 0.478 174 V N 3.796 123.941 119.914 0.386 0.000 3.155 174 V HA 0.747 4.867 4.120 -0.000 0.000 0.313 174 V C -2.855 173.337 176.094 0.164 0.000 1.162 174 V CA -3.096 59.410 62.300 0.343 0.000 1.048 174 V CB 1.894 33.883 31.823 0.276 0.000 1.092 174 V HN 0.608 nan 8.190 nan 0.000 0.447 175 P HA 0.244 nan 4.420 nan 0.000 0.268 175 P C 0.715 177.968 177.300 -0.078 0.000 1.205 175 P CA 0.287 63.062 63.100 -0.542 0.000 0.771 175 P CB 0.783 32.076 31.700 -0.678 0.000 0.858 176 S N 1.211 116.903 115.700 -0.013 0.000 2.440 176 S HA -0.052 4.418 4.470 -0.000 0.000 0.238 176 S C 0.802 175.465 174.600 0.105 0.000 1.010 176 S CA 1.315 59.536 58.200 0.036 0.000 0.972 176 S CB -0.314 62.814 63.200 -0.121 0.000 0.774 176 S HN 0.440 nan 8.310 nan 0.000 0.501 177 M N 1.155 120.780 119.600 0.041 0.000 2.259 177 M HA 0.364 4.844 4.480 -0.000 0.000 0.304 177 M C -0.576 175.762 176.300 0.063 0.000 1.019 177 M CA -0.284 55.092 55.300 0.127 0.000 0.922 177 M CB 1.779 34.451 32.600 0.120 0.000 1.600 177 M HN -0.076 nan 8.290 nan 0.000 0.433 178 R N 2.708 123.251 120.500 0.072 0.000 2.449 178 R HA 0.242 4.582 4.340 -0.000 0.000 0.296 178 R C -2.227 174.012 176.300 -0.102 0.000 1.047 178 R CA -1.344 54.690 56.100 -0.110 0.000 1.018 178 R CB -0.287 29.831 30.300 -0.303 0.000 0.962 178 R HN 0.263 nan 8.270 nan 0.000 0.428 179 P HA -0.048 nan 4.420 nan 0.000 0.262 179 P C -0.585 176.690 177.300 -0.042 0.000 1.199 179 P CA 0.048 63.118 63.100 -0.050 0.000 0.763 179 P CB 0.558 32.231 31.700 -0.045 0.000 0.790 180 V N 5.664 125.568 119.914 -0.017 0.000 2.488 180 V HA 0.177 4.297 4.120 -0.000 0.000 0.277 180 V C 0.496 176.626 176.094 0.061 0.000 1.046 180 V CA 0.056 62.357 62.300 0.001 0.000 0.986 180 V CB 1.212 33.049 31.823 0.024 0.000 0.989 180 V HN 0.254 nan 8.190 nan 0.000 0.475 181 V N 6.588 126.534 119.914 0.054 0.000 2.709 181 V HA 0.490 4.610 4.120 -0.000 0.000 0.308 181 V C -0.320 175.825 176.094 0.085 0.000 1.062 181 V CA -0.597 61.759 62.300 0.094 0.000 0.901 181 V CB 2.079 33.943 31.823 0.068 0.000 1.003 181 V HN 0.640 nan 8.190 nan 0.000 0.425 182 L N 5.368 126.663 121.223 0.119 0.000 2.309 182 L HA 0.836 5.176 4.340 -0.000 0.000 0.282 182 L C -0.404 176.508 176.870 0.071 0.000 1.036 182 L CA -0.862 54.008 54.840 0.051 0.000 0.806 182 L CB 1.762 43.787 42.059 -0.056 0.000 1.220 182 L HN 0.574 nan 8.230 nan 0.000 0.429 183 V N -0.645 119.308 119.914 0.064 0.000 2.876 183 V HA 1.035 5.155 4.120 -0.000 0.000 0.312 183 V C 0.138 176.300 176.094 0.113 0.000 1.085 183 V CA -0.050 62.289 62.300 0.066 0.000 0.945 183 V CB 1.094 32.929 31.823 0.019 0.000 1.017 183 V HN 1.055 nan 8.190 nan 0.000 0.428 184 G N 4.068 112.938 108.800 0.117 0.000 2.796 184 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.571 184 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.571 184 G C -1.500 173.484 174.900 0.139 0.000 1.370 184 G CA -0.039 45.181 45.100 0.200 0.000 0.856 184 G HN 0.894 nan 8.290 nan 0.000 0.538 185 P HA 0.060 nan 4.420 nan 0.000 0.225 185 P C 0.938 178.417 177.300 0.298 0.000 1.148 185 P CA 2.071 65.321 63.100 0.250 0.000 0.779 185 P CB 0.405 32.196 31.700 0.152 0.000 0.780 186 S N -1.817 113.993 115.700 0.184 0.000 3.642 186 S HA 0.412 4.881 4.470 -0.000 0.000 0.312 186 S C -1.000 173.676 174.600 0.126 0.000 1.117 186 S CA -0.757 57.536 58.200 0.155 0.000 1.104 186 S CB -0.164 63.092 63.200 0.093 0.000 1.397 186 S HN -0.111 nan 8.310 nan 0.000 0.756 187 L N 2.304 123.587 121.223 0.101 0.000 2.380 187 L HA 0.372 4.712 4.340 -0.000 0.000 0.273 187 L C 0.185 177.212 176.870 0.262 0.000 1.138 187 L CA -0.175 54.765 54.840 0.166 0.000 0.832 187 L CB 0.591 42.739 42.059 0.149 0.000 1.124 187 L HN 0.569 nan 8.230 nan 0.000 0.454 188 K N 1.520 122.049 120.400 0.214 0.000 2.202 188 K HA 0.369 4.689 4.320 -0.000 0.000 0.264 188 K C 0.870 177.564 176.600 0.156 0.000 1.010 188 K CA 0.489 56.879 56.287 0.172 0.000 0.940 188 K CB 0.865 33.438 32.500 0.123 0.000 0.983 188 K HN 0.859 nan 8.250 nan 0.000 0.475 189 G N 0.789 109.610 108.800 0.036 0.000 2.238 189 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 189 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 189 G C -0.648 174.011 174.900 -0.402 0.000 0.996 189 G CA -0.368 44.615 45.100 -0.195 0.000 0.632 189 G HN 0.491 nan 8.290 nan 0.000 0.503 190 Y N 1.097 121.385 120.300 -0.019 0.000 2.420 190 Y HA 0.579 5.129 4.550 -0.000 0.000 0.334 190 Y C 1.577 177.469 175.900 -0.013 0.000 1.094 190 Y CA -0.447 57.631 58.100 -0.037 0.000 1.126 190 Y CB 1.024 39.464 38.460 -0.034 0.000 1.217 190 Y HN 0.128 nan 8.280 nan 0.000 0.462 191 E N 0.691 120.961 120.200 0.117 0.000 2.097 191 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 191 E C 1.823 178.463 176.600 0.066 0.000 1.000 191 E CA 1.902 58.343 56.400 0.068 0.000 0.804 191 E CB -0.189 29.540 29.700 0.048 0.000 0.740 191 E HN 0.519 nan 8.360 nan 0.000 0.454 192 V N 1.220 121.178 119.914 0.073 0.000 2.233 192 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 192 V C 2.425 178.545 176.094 0.044 0.000 1.050 192 V CA 2.338 64.662 62.300 0.041 0.000 1.010 192 V CB -0.800 31.035 31.823 0.021 0.000 0.637 192 V HN 0.325 nan 8.190 nan 0.000 0.444 193 T N -0.589 114.009 114.554 0.073 0.000 2.746 193 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 193 T C 1.666 176.404 174.700 0.064 0.000 1.039 193 T CA 1.633 63.776 62.100 0.073 0.000 1.142 193 T CB -0.388 68.546 68.868 0.111 0.000 0.866 193 T HN 0.469 nan 8.240 nan 0.000 0.444 194 D N 0.871 121.320 120.400 0.081 0.000 2.144 194 D HA -0.002 4.638 4.640 -0.000 0.000 0.199 194 D C 2.057 178.396 176.300 0.065 0.000 0.984 194 D CA 1.019 55.067 54.000 0.080 0.000 0.834 194 D CB -0.188 40.653 40.800 0.068 0.000 0.955 194 D HN 0.406 nan 8.370 nan 0.000 0.465 195 M N -0.666 118.961 119.600 0.044 0.000 2.193 195 M HA 0.032 4.512 4.480 -0.000 0.000 0.265 195 M C 2.266 178.570 176.300 0.007 0.000 1.071 195 M CA 0.761 56.080 55.300 0.031 0.000 1.140 195 M CB -0.146 32.468 32.600 0.023 0.000 1.369 195 M HN -0.036 nan 8.290 nan 0.000 0.423 196 M N -0.094 119.500 119.600 -0.010 0.000 2.213 196 M HA -0.208 4.272 4.480 -0.000 0.000 0.263 196 M C 1.972 178.219 176.300 -0.088 0.000 1.062 196 M CA 1.641 56.914 55.300 -0.044 0.000 1.105 196 M CB -0.300 32.274 32.600 -0.044 0.000 1.385 196 M HN 0.340 nan 8.290 nan 0.000 0.417 197 Q N -0.392 119.351 119.800 -0.095 0.000 2.212 197 Q HA -0.111 4.229 4.340 -0.000 0.000 0.199 197 Q C 1.952 177.779 176.000 -0.287 0.000 0.950 197 Q CA 0.771 56.419 55.803 -0.259 0.000 0.863 197 Q CB -0.046 28.566 28.738 -0.210 0.000 0.944 197 Q HN 0.453 nan 8.270 nan 0.000 0.465 198 K N 1.129 121.528 120.400 -0.002 0.000 2.097 198 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 198 K C 1.988 178.648 176.600 0.101 0.000 1.049 198 K CA 1.131 57.513 56.287 0.158 0.000 0.933 198 K CB -0.079 32.505 32.500 0.139 0.000 0.717 198 K HN 0.134 nan 8.250 nan 0.000 0.442 199 A N 1.203 124.036 122.820 0.021 0.000 1.933 199 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 199 A C 2.073 179.687 177.584 0.050 0.000 1.175 199 A CA 1.203 53.259 52.037 0.031 0.000 0.628 199 A CB -0.483 18.511 19.000 -0.010 0.000 0.814 199 A HN 0.323 nan 8.150 nan 0.000 0.444 200 L N -2.039 119.153 121.223 -0.051 0.000 2.109 200 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 200 L C 2.457 179.394 176.870 0.112 0.000 1.086 200 L CA 1.083 55.911 54.840 -0.020 0.000 0.760 200 L CB -0.541 41.398 42.059 -0.199 0.000 0.910 200 L HN 0.433 nan 8.230 nan 0.000 0.437 201 F N 0.332 120.359 119.950 0.128 0.000 2.134 201 F HA -0.247 4.280 4.527 -0.000 0.000 0.299 201 F C 2.364 178.235 175.800 0.118 0.000 1.097 201 F CA 0.758 58.825 58.000 0.112 0.000 1.264 201 F CB -0.218 38.826 39.000 0.073 0.000 1.001 201 F HN 0.160 nan 8.300 nan 0.000 0.479 202 D N 0.045 120.625 120.400 0.301 0.000 2.144 202 D HA -0.195 4.445 4.640 -0.000 0.000 0.200 202 D C 1.922 178.347 176.300 0.209 0.000 0.978 202 D CA 1.088 55.215 54.000 0.211 0.000 0.833 202 D CB -0.672 40.221 40.800 0.156 0.000 0.961 202 D HN 0.270 nan 8.370 nan 0.000 0.470 203 F N 1.586 121.599 119.950 0.104 0.000 2.102 203 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 203 F C 2.131 178.034 175.800 0.171 0.000 1.105 203 F CA 1.179 59.235 58.000 0.093 0.000 1.239 203 F CB -0.217 38.814 39.000 0.052 0.000 0.991 203 F HN -0.143 nan 8.300 nan 0.000 0.474 204 L N 0.355 121.626 121.223 0.081 0.000 2.083 204 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 204 L C 2.500 179.416 176.870 0.076 0.000 1.083 204 L CA 1.652 56.545 54.840 0.087 0.000 0.752 204 L CB -0.775 41.458 42.059 0.290 0.000 0.899 204 L HN 0.147 nan 8.230 nan 0.000 0.433 205 K N -1.069 119.391 120.400 0.101 0.000 2.211 205 K HA -0.233 4.087 4.320 -0.000 0.000 0.204 205 K C 2.253 178.868 176.600 0.024 0.000 1.047 205 K CA 1.149 57.482 56.287 0.077 0.000 0.935 205 K CB -0.027 32.530 32.500 0.095 0.000 0.728 205 K HN 0.356 nan 8.250 nan 0.000 0.452 206 H N -0.332 118.662 119.070 -0.125 0.000 2.361 206 H HA 0.106 4.662 4.556 -0.000 0.000 0.308 206 H C 1.919 177.062 175.328 -0.307 0.000 1.053 206 H CA 0.832 56.773 56.048 -0.179 0.000 1.377 206 H CB 0.340 30.014 29.762 -0.147 0.000 1.434 206 H HN 0.037 nan 8.280 nan 0.000 0.548 207 R N -0.215 120.037 120.500 -0.414 0.000 2.120 207 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 207 R C 0.912 176.758 176.300 -0.757 0.000 1.123 207 R CA 1.140 56.838 56.100 -0.670 0.000 0.975 207 R CB -0.098 29.523 30.300 -1.130 0.000 0.866 207 R HN 0.242 nan 8.270 nan 0.000 0.446 208 F N -0.110 119.673 119.950 -0.279 0.000 2.668 208 F HA 0.137 4.663 4.527 -0.000 0.000 0.301 208 F C 0.121 175.794 175.800 -0.213 0.000 1.106 208 F CA -0.955 56.899 58.000 -0.243 0.000 1.289 208 F CB 0.186 39.079 39.000 -0.177 0.000 1.006 208 F HN -0.140 nan 8.300 nan 0.000 0.535 209 D N 0.438 120.770 120.400 -0.113 0.000 2.531 209 D HA 0.311 4.951 4.640 -0.000 0.000 0.239 209 D C 1.217 177.458 176.300 -0.099 0.000 1.144 209 D CA 2.009 55.946 54.000 -0.104 0.000 0.869 209 D CB 0.608 41.299 40.800 -0.182 0.000 1.160 209 D HN 0.485 nan 8.370 nan 0.000 0.484 210 G N 3.711 112.481 108.800 -0.049 0.000 2.253 210 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.209 210 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.209 210 G C 0.581 175.479 174.900 -0.003 0.000 0.997 210 G CA 0.203 45.279 45.100 -0.039 0.000 0.640 210 G HN 0.734 nan 8.290 nan 0.000 0.496 211 R N -0.676 119.824 120.500 0.001 0.000 2.559 211 R HA 0.723 5.063 4.340 -0.000 0.000 0.448 211 R C -0.254 176.121 176.300 0.124 0.000 0.953 211 R CA -0.340 55.804 56.100 0.074 0.000 1.086 211 R CB -0.008 30.213 30.300 -0.132 0.000 1.491 211 R HN 0.511 nan 8.270 nan 0.000 0.597 212 I N 0.354 120.978 120.570 0.090 0.000 2.802 212 I HA 0.469 4.639 4.170 -0.000 0.000 0.298 212 I C -1.559 174.595 176.117 0.062 0.000 1.176 212 I CA -0.807 60.543 61.300 0.083 0.000 1.025 212 I CB 2.687 40.734 38.000 0.078 0.000 1.243 212 I HN 0.186 nan 8.210 nan 0.000 0.424 213 S N 7.219 122.950 115.700 0.053 0.000 2.561 213 S HA 0.676 5.146 4.470 -0.000 0.000 0.303 213 S C -1.139 173.467 174.600 0.010 0.000 1.110 213 S CA -0.545 57.672 58.200 0.029 0.000 1.034 213 S CB 0.912 64.130 63.200 0.030 0.000 1.010 213 S HN 0.443 nan 8.310 nan 0.000 0.482 214 I N 4.841 125.402 120.570 -0.015 0.000 2.410 214 I HA 0.413 4.583 4.170 -0.000 0.000 0.286 214 I C -0.095 175.955 176.117 -0.112 0.000 1.009 214 I CA -0.391 60.867 61.300 -0.071 0.000 1.111 214 I CB 2.018 39.974 38.000 -0.073 0.000 1.262 214 I HN 0.755 nan 8.210 nan 0.000 0.443 215 T N 2.480 116.957 114.554 -0.129 0.000 2.896 215 T HA 0.548 4.898 4.350 -0.000 0.000 0.297 215 T C -0.565 174.050 174.700 -0.142 0.000 1.108 215 T CA -1.000 61.031 62.100 -0.115 0.000 1.004 215 T CB 2.378 71.212 68.868 -0.057 0.000 1.159 215 T HN 0.539 nan 8.240 nan 0.000 0.499 216 R N 0.669 121.099 120.500 -0.116 0.000 2.457 216 R HA 0.687 5.027 4.340 -0.000 0.000 0.284 216 R C -1.406 174.865 176.300 -0.049 0.000 1.024 216 R CA -0.652 55.389 56.100 -0.098 0.000 1.025 216 R CB 0.900 31.151 30.300 -0.082 0.000 1.063 216 R HN 0.572 nan 8.270 nan 0.000 0.493 217 V N 3.739 123.635 119.914 -0.030 0.000 2.447 217 V HA 0.137 4.257 4.120 -0.000 0.000 0.292 217 V C 0.826 176.921 176.094 0.003 0.000 1.021 217 V CA -0.480 61.816 62.300 -0.006 0.000 0.850 217 V CB 1.504 33.330 31.823 0.006 0.000 1.005 217 V HN 1.096 nan 8.190 nan 0.000 0.426 218 T N 1.138 115.693 114.554 0.003 0.000 3.051 218 T HA 0.273 4.623 4.350 -0.000 0.000 0.255 218 T C 0.939 175.646 174.700 0.013 0.000 1.085 218 T CA 0.613 62.717 62.100 0.007 0.000 1.109 218 T CB 0.326 69.195 68.868 0.002 0.000 0.921 218 T HN 0.801 nan 8.240 nan 0.000 0.488 219 A N 2.222 125.050 122.820 0.014 0.000 2.483 219 A HA 0.275 4.595 4.320 -0.000 0.000 0.238 219 A C 0.388 177.986 177.584 0.023 0.000 1.070 219 A CA -0.352 51.695 52.037 0.018 0.000 0.770 219 A CB -0.093 18.919 19.000 0.020 0.000 1.008 219 A HN 0.447 nan 8.150 nan 0.000 0.497 220 D N 2.706 123.120 120.400 0.024 0.000 2.402 220 D HA 0.139 4.779 4.640 -0.000 0.000 0.235 220 D C 0.904 177.223 176.300 0.031 0.000 1.226 220 D CA -0.064 53.953 54.000 0.028 0.000 0.918 220 D CB 0.295 41.110 40.800 0.025 0.000 1.043 220 D HN 0.512 nan 8.370 nan 0.000 0.506 221 L N 2.949 124.193 121.223 0.036 0.000 2.191 221 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 221 L C 2.515 179.409 176.870 0.041 0.000 1.103 221 L CA 0.957 55.822 54.840 0.042 0.000 0.769 221 L CB -0.450 41.636 42.059 0.045 0.000 0.908 221 L HN 0.406 nan 8.230 nan 0.000 0.438 222 S N -0.204 115.519 115.700 0.037 0.000 2.528 222 S HA -0.114 4.356 4.470 -0.000 0.000 0.244 222 S C 1.660 176.276 174.600 0.028 0.000 0.982 222 S CA 0.766 58.986 58.200 0.033 0.000 0.953 222 S CB -0.495 62.722 63.200 0.028 0.000 0.754 222 S HN 0.463 nan 8.310 nan 0.000 0.529 223 L N 0.647 121.887 121.223 0.028 0.000 2.509 223 L HA 0.321 4.661 4.340 -0.000 0.000 0.222 223 L C 1.792 178.679 176.870 0.028 0.000 1.123 223 L CA 0.060 54.914 54.840 0.024 0.000 0.856 223 L CB -0.836 41.236 42.059 0.021 0.000 0.985 223 L HN 0.381 nan 8.230 nan 0.000 0.456 247 I N 4.313 124.888 120.570 0.009 0.000 3.444 247 I HA 0.194 4.364 4.170 -0.000 0.000 0.287 247 I C 1.565 177.687 176.117 0.009 0.000 1.302 247 I CA 1.253 62.559 61.300 0.010 0.000 1.368 247 I CB -0.275 37.730 38.000 0.007 0.000 1.048 247 I HN 0.731 nan 8.210 nan 0.000 0.487 248 A N 0.110 122.934 122.820 0.008 0.000 1.997 248 A HA -0.083 4.237 4.320 -0.000 0.000 0.212 248 A C 2.256 179.846 177.584 0.009 0.000 1.178 248 A CA 0.678 52.719 52.037 0.006 0.000 0.698 248 A CB -0.315 18.687 19.000 0.004 0.000 0.842 248 A HN 0.528 nan 8.150 nan 0.000 0.458 249 E N 0.198 120.404 120.200 0.011 0.000 2.107 249 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 249 E C 1.743 178.354 176.600 0.019 0.000 0.982 249 E CA 1.283 57.691 56.400 0.013 0.000 0.809 249 E CB -0.020 29.687 29.700 0.011 0.000 0.756 249 E HN 0.284 nan 8.360 nan 0.000 0.459 250 V N 1.507 121.433 119.914 0.020 0.000 2.295 250 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 250 V C 2.429 178.543 176.094 0.034 0.000 1.049 250 V CA 2.086 64.403 62.300 0.028 0.000 1.024 250 V CB -0.579 31.260 31.823 0.027 0.000 0.648 250 V HN 0.327 nan 8.190 nan 0.000 0.447 251 Q N -0.423 119.392 119.800 0.025 0.000 2.061 251 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 251 Q C 2.516 178.532 176.000 0.027 0.000 0.984 251 Q CA 1.977 57.792 55.803 0.022 0.000 0.846 251 Q CB -0.438 28.303 28.738 0.006 0.000 0.902 251 Q HN 0.569 nan 8.270 nan 0.000 0.421 252 S N 0.107 115.820 115.700 0.022 0.000 2.400 252 S HA -0.170 4.300 4.470 -0.000 0.000 0.232 252 S C 1.756 176.379 174.600 0.039 0.000 1.025 252 S CA 1.038 59.253 58.200 0.024 0.000 0.993 252 S CB -0.014 63.196 63.200 0.017 0.000 0.808 252 S HN 0.267 nan 8.310 nan 0.000 0.478 253 E N 0.789 121.015 120.200 0.043 0.000 2.158 253 E HA 0.003 4.353 4.350 -0.000 0.000 0.191 253 E C 2.104 178.755 176.600 0.084 0.000 0.982 253 E CA 0.455 56.886 56.400 0.051 0.000 0.823 253 E CB -0.253 29.471 29.700 0.040 0.000 0.766 253 E HN 0.469 nan 8.360 nan 0.000 0.468 254 I N 1.667 122.299 120.570 0.103 0.000 2.142 254 I HA -0.223 3.947 4.170 -0.000 0.000 0.240 254 I C 2.097 178.378 176.117 0.273 0.000 1.078 254 I CA 1.219 62.630 61.300 0.184 0.000 1.343 254 I CB -1.035 37.062 38.000 0.163 0.000 1.046 254 I HN 0.079 nan 8.210 nan 0.000 0.405 255 E N 0.386 120.679 120.200 0.154 0.000 2.118 255 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 255 E C 2.235 178.932 176.600 0.161 0.000 0.992 255 E CA 0.902 57.381 56.400 0.132 0.000 0.804 255 E CB -0.445 29.276 29.700 0.035 0.000 0.741 255 E HN 0.452 nan 8.360 nan 0.000 0.458 256 R N 0.585 121.153 120.500 0.114 0.000 2.096 256 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 256 R C 2.451 178.806 176.300 0.093 0.000 1.127 256 R CA 0.922 57.072 56.100 0.084 0.000 0.968 256 R CB -0.185 30.147 30.300 0.052 0.000 0.861 256 R HN 0.121 nan 8.270 nan 0.000 0.440 257 I N 0.016 120.649 120.570 0.104 0.000 2.226 257 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 257 I C 1.741 177.864 176.117 0.009 0.000 1.100 257 I CA 1.187 62.510 61.300 0.039 0.000 1.374 257 I CB -0.269 37.734 38.000 0.005 0.000 1.057 257 I HN 0.133 nan 8.210 nan 0.000 0.413 258 F N 1.199 121.163 119.950 0.024 0.000 2.102 258 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 258 F C 2.658 178.467 175.800 0.016 0.000 1.105 258 F CA 1.415 59.430 58.000 0.024 0.000 1.239 258 F CB -0.337 38.675 39.000 0.019 0.000 0.991 258 F HN 0.010 nan 8.300 nan 0.000 0.474 259 E N 0.343 120.656 120.200 0.189 0.000 2.051 259 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 259 E C 2.492 179.128 176.600 0.061 0.000 0.991 259 E CA 1.024 57.486 56.400 0.103 0.000 0.799 259 E CB -0.787 28.959 29.700 0.077 0.000 0.748 259 E HN 0.393 nan 8.360 nan 0.000 0.449 260 L N 0.307 121.559 121.223 0.048 0.000 2.042 260 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 260 L C 2.360 179.242 176.870 0.021 0.000 1.076 260 L CA 1.316 56.173 54.840 0.029 0.000 0.749 260 L CB -0.418 41.654 42.059 0.020 0.000 0.893 260 L HN 0.066 nan 8.230 nan 0.000 0.432 261 A N -0.675 122.146 122.820 0.001 0.000 2.119 261 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 261 A C 2.295 179.866 177.584 -0.021 0.000 1.152 261 A CA 0.936 52.964 52.037 -0.015 0.000 0.708 261 A CB -0.316 18.642 19.000 -0.069 0.000 0.805 261 A HN 0.302 nan 8.150 nan 0.000 0.460 262 K N 0.922 121.323 120.400 0.001 0.000 2.113 262 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 262 K C 1.822 178.393 176.600 -0.049 0.000 1.047 262 K CA 1.827 58.107 56.287 -0.012 0.000 0.928 262 K CB -0.165 32.348 32.500 0.021 0.000 0.716 262 K HN 0.593 nan 8.250 nan 0.000 0.446 263 S N 0.382 116.068 115.700 -0.023 0.000 2.607 263 S HA 0.056 4.526 4.470 -0.000 0.000 0.224 263 S C 0.989 175.564 174.600 -0.042 0.000 0.969 263 S CA 0.474 58.661 58.200 -0.021 0.000 0.927 263 S CB -0.351 62.863 63.200 0.024 0.000 0.772 263 S HN 0.455 nan 8.310 nan 0.000 0.533 264 L N -0.394 120.779 121.223 -0.085 0.000 4.696 264 L HA -0.241 4.099 4.340 -0.000 0.000 0.425 264 L C 0.592 177.481 176.870 0.031 0.000 1.115 264 L CA 0.845 55.595 54.840 -0.151 0.000 0.996 264 L CB -2.290 39.503 42.059 -0.444 0.000 2.077 264 L HN 0.760 nan 8.230 nan 0.000 0.792 265 Q N 0.611 120.487 119.800 0.126 0.000 2.312 265 Q HA 0.578 4.918 4.340 -0.000 0.000 0.236 265 Q C 0.154 176.301 176.000 0.245 0.000 0.965 265 Q CA -0.815 55.153 55.803 0.275 0.000 0.894 265 Q CB 1.167 30.025 28.738 0.201 0.000 1.225 265 Q HN 0.343 nan 8.270 nan 0.000 0.478 266 L N 1.692 123.100 121.223 0.310 0.000 2.453 266 L HA 0.155 4.495 4.340 -0.000 0.000 0.272 266 L C -0.612 176.319 176.870 0.101 0.000 1.182 266 L CA -0.372 54.580 54.840 0.186 0.000 0.858 266 L CB 0.738 42.831 42.059 0.056 0.000 1.120 266 L HN 0.485 nan 8.230 nan 0.000 0.474 267 V N 4.659 124.617 119.914 0.074 0.000 2.378 267 V HA 0.383 4.503 4.120 -0.000 0.000 0.288 267 V C -0.147 175.963 176.094 0.027 0.000 1.016 267 V CA -0.553 61.769 62.300 0.038 0.000 0.840 267 V CB 1.913 33.746 31.823 0.017 0.000 0.994 267 V HN 0.415 nan 8.190 nan 0.000 0.431 268 V N 6.627 126.558 119.914 0.028 0.000 2.495 268 V HA 0.547 4.667 4.120 -0.000 0.000 0.298 268 V C -0.315 175.783 176.094 0.007 0.000 1.031 268 V CA -0.561 61.773 62.300 0.057 0.000 0.871 268 V CB 1.876 33.773 31.823 0.124 0.000 0.988 268 V HN 0.636 nan 8.190 nan 0.000 0.432 269 L N 3.444 124.686 121.223 0.031 0.000 2.322 269 L HA 0.578 4.918 4.340 -0.000 0.000 0.281 269 L C -0.509 176.351 176.870 -0.017 0.000 1.014 269 L CA -0.514 54.315 54.840 -0.019 0.000 0.815 269 L CB 1.933 43.998 42.059 0.010 0.000 1.247 269 L HN 0.557 nan 8.230 nan 0.000 0.421 270 D N 3.162 123.465 120.400 -0.161 0.000 2.518 270 D HA 0.353 4.993 4.640 -0.000 0.000 0.230 270 D C -0.290 176.005 176.300 -0.009 0.000 1.138 270 D CA -0.220 53.696 54.000 -0.139 0.000 0.964 270 D CB 1.105 41.623 40.800 -0.469 0.000 1.011 270 D HN 0.526 nan 8.370 nan 0.000 0.517 271 A N 3.267 126.124 122.820 0.062 0.000 2.316 271 A HA 0.255 4.575 4.320 -0.000 0.000 0.311 271 A C 0.951 178.578 177.584 0.071 0.000 1.339 271 A CA -0.617 51.452 52.037 0.053 0.000 0.960 271 A CB 0.428 19.462 19.000 0.057 0.000 1.152 271 A HN 0.393 nan 8.150 nan 0.000 0.547 272 D N 1.950 122.382 120.400 0.053 0.000 2.221 272 D HA -0.154 4.486 4.640 -0.000 0.000 0.204 272 D C 1.923 178.260 176.300 0.061 0.000 0.982 272 D CA 2.225 56.259 54.000 0.057 0.000 0.857 272 D CB -0.242 40.578 40.800 0.034 0.000 0.934 272 D HN 0.682 nan 8.370 nan 0.000 0.475 273 T N -1.866 112.721 114.554 0.055 0.000 3.081 273 T HA 0.081 4.431 4.350 -0.000 0.000 0.250 273 T C 0.871 175.611 174.700 0.066 0.000 1.100 273 T CA -0.278 61.855 62.100 0.056 0.000 1.038 273 T CB 0.113 69.007 68.868 0.044 0.000 0.962 273 T HN -0.103 nan 8.240 nan 0.000 0.516 274 I N 3.584 124.198 120.570 0.073 0.000 2.291 274 I HA 0.366 4.536 4.170 -0.000 0.000 0.292 274 I C 0.190 176.362 176.117 0.093 0.000 1.064 274 I CA -0.524 60.825 61.300 0.080 0.000 1.269 274 I CB 0.350 38.395 38.000 0.075 0.000 1.418 274 I HN 0.218 nan 8.210 nan 0.000 0.485 275 N N 4.252 123.015 118.700 0.105 0.000 2.171 275 N HA 0.046 4.785 4.740 -0.000 0.000 0.212 275 N C 0.003 175.592 175.510 0.132 0.000 1.184 275 N CA 0.143 53.260 53.050 0.111 0.000 0.888 275 N CB 1.016 39.573 38.487 0.118 0.000 1.038 275 N HN 0.576 nan 8.380 nan 0.000 0.517 276 H N -0.005 119.070 119.070 0.008 0.000 3.038 276 H HA 0.224 4.780 4.556 -0.000 0.000 0.362 276 H C -2.190 173.119 175.328 -0.033 0.000 1.167 276 H CA -1.130 54.905 56.048 -0.022 0.000 1.197 276 H CB 2.866 32.610 29.762 -0.031 0.000 1.840 276 H HN -0.270 nan 8.280 nan 0.000 0.540 277 P HA -0.154 nan 4.420 nan 0.000 0.216 277 P C 1.156 178.508 177.300 0.087 0.000 1.154 277 P CA 2.458 65.530 63.100 -0.047 0.000 0.865 277 P CB -0.013 31.490 31.700 -0.328 0.000 0.789 278 A N -0.588 122.399 122.820 0.278 0.000 2.131 278 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 278 A C 2.069 179.682 177.584 0.048 0.000 1.158 278 A CA 1.483 53.585 52.037 0.108 0.000 0.665 278 A CB -1.246 17.763 19.000 0.015 0.000 0.795 278 A HN 0.280 nan 8.150 nan 0.000 0.460 279 Q N -1.178 118.667 119.800 0.075 0.000 2.488 279 Q HA 0.179 4.519 4.340 -0.000 0.000 0.211 279 Q C 1.165 177.190 176.000 0.042 0.000 0.967 279 Q CA 0.622 56.451 55.803 0.042 0.000 0.926 279 Q CB 0.021 28.793 28.738 0.056 0.000 0.992 279 Q HN 0.680 nan 8.270 nan 0.000 0.506 280 L N -1.777 119.473 121.223 0.045 0.000 3.039 280 L HA 0.293 4.633 4.340 -0.000 0.000 0.269 280 L C 1.816 178.710 176.870 0.040 0.000 1.169 280 L CA 0.042 54.908 54.840 0.043 0.000 0.986 280 L CB 0.139 42.225 42.059 0.045 0.000 1.377 280 L HN 0.072 nan 8.230 nan 0.000 0.575 281 A N 0.590 123.428 122.820 0.030 0.000 1.948 281 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 281 A C 1.868 179.468 177.584 0.027 0.000 1.177 281 A CA 1.784 53.834 52.037 0.022 0.000 0.636 281 A CB -0.183 18.821 19.000 0.007 0.000 0.815 281 A HN 0.158 nan 8.150 nan 0.000 0.449 282 K N 0.192 120.607 120.400 0.026 0.000 2.446 282 K HA 0.130 4.450 4.320 -0.000 0.000 0.203 282 K C 0.686 177.310 176.600 0.040 0.000 1.027 282 K CA 0.598 56.901 56.287 0.027 0.000 1.166 282 K CB -0.004 32.506 32.500 0.016 0.000 0.869 282 K HN 0.701 nan 8.250 nan 0.000 0.504 283 T N -4.305 110.280 114.554 0.052 0.000 2.884 283 T HA 0.252 4.602 4.350 -0.000 0.000 0.277 283 T C 0.861 175.615 174.700 0.090 0.000 0.976 283 T CA -0.730 61.411 62.100 0.070 0.000 0.956 283 T CB 1.532 70.445 68.868 0.074 0.000 1.113 283 T HN -0.177 nan 8.240 nan 0.000 0.554 284 S N -0.427 115.348 115.700 0.125 0.000 2.575 284 S HA 0.329 4.798 4.470 -0.000 0.000 0.237 284 S C 1.421 176.136 174.600 0.192 0.000 0.975 284 S CA -0.506 57.793 58.200 0.166 0.000 0.960 284 S CB -0.799 62.519 63.200 0.197 0.000 0.822 284 S HN 0.578 nan 8.310 nan 0.000 0.472 285 L N 1.097 122.399 121.223 0.132 0.000 2.313 285 L HA 0.233 4.573 4.340 -0.000 0.000 0.214 285 L C 1.392 178.297 176.870 0.058 0.000 1.119 285 L CA 0.478 55.356 54.840 0.062 0.000 0.809 285 L CB -0.550 41.535 42.059 0.044 0.000 0.933 285 L HN 0.387 nan 8.230 nan 0.000 0.449 286 A N 0.426 123.317 122.820 0.119 0.000 2.312 286 A HA -0.154 4.166 4.320 -0.000 0.000 0.286 286 A C -2.042 175.588 177.584 0.077 0.000 1.425 286 A CA -0.062 52.084 52.037 0.182 0.000 0.748 286 A CB -1.876 17.365 19.000 0.403 0.000 1.126 286 A HN 0.240 nan 8.150 nan 0.000 0.368 287 P HA 0.419 nan 4.420 nan 0.000 0.274 287 P C -0.039 177.234 177.300 -0.046 0.000 1.246 287 P CA -0.273 62.815 63.100 -0.019 0.000 0.795 287 P CB 0.778 32.481 31.700 0.004 0.000 1.006 288 I N 2.070 122.587 120.570 -0.089 0.000 2.287 288 I HA 0.180 4.350 4.170 -0.000 0.000 0.290 288 I C 0.525 176.604 176.117 -0.063 0.000 1.069 288 I CA -0.745 60.489 61.300 -0.110 0.000 1.237 288 I CB 0.326 38.216 38.000 -0.183 0.000 1.418 288 I HN 0.080 nan 8.210 nan 0.000 0.481 289 I N 7.547 128.102 120.570 -0.025 0.000 2.396 289 I HA 0.137 4.307 4.170 -0.000 0.000 0.289 289 I C 0.160 176.288 176.117 0.019 0.000 1.056 289 I CA -0.136 61.182 61.300 0.031 0.000 1.365 289 I CB 1.132 39.182 38.000 0.084 0.000 1.407 289 I HN 0.133 nan 8.210 nan 0.000 0.509 290 V N 8.005 127.919 119.914 0.001 0.000 2.350 290 V HA 0.244 4.364 4.120 -0.000 0.000 0.285 290 V C -0.198 175.902 176.094 0.010 0.000 1.014 290 V CA -0.693 61.570 62.300 -0.061 0.000 0.831 290 V CB 1.661 33.416 31.823 -0.114 0.000 1.000 290 V HN 0.409 nan 8.190 nan 0.000 0.433 291 F N 6.464 126.249 119.950 -0.273 0.000 2.404 291 F HA 0.490 5.017 4.527 -0.000 0.000 0.358 291 F C 0.090 175.686 175.800 -0.340 0.000 1.120 291 F CA -1.099 56.650 58.000 -0.419 0.000 1.144 291 F CB 1.304 39.697 39.000 -1.011 0.000 1.133 291 F HN 0.240 nan 8.300 nan 0.000 0.495 292 V N 7.737 127.624 119.914 -0.045 0.000 2.322 292 V HA 0.154 4.274 4.120 -0.000 0.000 0.258 292 V C 0.141 175.974 176.094 -0.434 0.000 1.074 292 V CA -0.590 61.567 62.300 -0.237 0.000 0.909 292 V CB 0.286 32.044 31.823 -0.109 0.000 1.090 292 V HN 0.631 nan 8.190 nan 0.000 0.486 293 K N 4.840 124.746 120.400 -0.824 0.000 2.292 293 K HA 0.451 4.771 4.320 -0.000 0.000 0.270 293 K C -0.736 175.649 176.600 -0.358 0.000 1.062 293 K CA -0.506 55.215 56.287 -0.944 0.000 0.916 293 K CB 1.356 32.942 32.500 -1.524 0.000 1.166 293 K HN 0.437 nan 8.250 nan 0.000 0.458 294 V N 4.626 124.486 119.914 -0.090 0.000 2.508 294 V HA -0.092 4.028 4.120 -0.000 0.000 0.281 294 V C 1.601 177.717 176.094 0.038 0.000 1.041 294 V CA 0.367 62.653 62.300 -0.024 0.000 1.016 294 V CB 0.895 32.704 31.823 -0.024 0.000 0.984 294 V HN 1.101 nan 8.190 nan 0.000 0.478 295 S N 4.523 120.206 115.700 -0.028 0.000 2.412 295 S HA -0.184 4.286 4.470 -0.000 0.000 0.246 295 S C 0.899 175.535 174.600 0.060 0.000 1.073 295 S CA 1.520 59.716 58.200 -0.007 0.000 1.186 295 S CB -0.404 62.779 63.200 -0.030 0.000 1.084 295 S HN 1.199 nan 8.310 nan 0.000 0.434 296 S N 0.119 115.837 115.700 0.030 0.000 2.599 296 S HA 0.675 5.145 4.470 -0.000 0.000 0.287 296 S C -2.794 171.758 174.600 -0.080 0.000 1.105 296 S CA -1.544 56.681 58.200 0.042 0.000 0.899 296 S CB 1.831 65.035 63.200 0.006 0.000 1.100 296 S HN 0.072 nan 8.310 nan 0.000 0.482 297 P HA 0.026 nan 4.420 nan 0.000 0.218 297 P C 1.109 178.302 177.300 -0.179 0.000 1.149 297 P CA 1.017 63.981 63.100 -0.226 0.000 0.817 297 P CB 0.101 31.803 31.700 0.003 0.000 0.785 298 K N -0.472 119.872 120.400 -0.093 0.000 2.057 298 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 298 K C 1.936 178.480 176.600 -0.093 0.000 1.049 298 K CA 1.249 57.492 56.287 -0.074 0.000 0.931 298 K CB -0.842 31.632 32.500 -0.043 0.000 0.714 298 K HN 0.018 nan 8.250 nan 0.000 0.440 299 V N 1.765 121.617 119.914 -0.103 0.000 2.261 299 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 299 V C 2.261 178.275 176.094 -0.135 0.000 1.047 299 V CA 1.541 63.781 62.300 -0.101 0.000 1.015 299 V CB -0.439 31.329 31.823 -0.090 0.000 0.642 299 V HN 0.274 nan 8.190 nan 0.000 0.446 300 L N 0.041 121.133 121.223 -0.219 0.000 2.042 300 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 300 L C 2.454 179.216 176.870 -0.180 0.000 1.076 300 L CA 2.258 56.946 54.840 -0.253 0.000 0.749 300 L CB -0.837 40.921 42.059 -0.502 0.000 0.893 300 L HN 0.402 nan 8.230 nan 0.000 0.432 301 Q N -0.755 118.943 119.800 -0.169 0.000 2.084 301 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 301 Q C 2.320 178.275 176.000 -0.074 0.000 0.978 301 Q CA 1.841 57.579 55.803 -0.109 0.000 0.844 301 Q CB -0.017 28.667 28.738 -0.091 0.000 0.898 301 Q HN 0.513 nan 8.270 nan 0.000 0.426 302 R N -0.420 120.037 120.500 -0.072 0.000 2.153 302 R HA -0.001 4.339 4.340 -0.000 0.000 0.218 302 R C 2.246 178.519 176.300 -0.046 0.000 1.072 302 R CA 0.623 56.692 56.100 -0.050 0.000 0.990 302 R CB 0.010 30.282 30.300 -0.046 0.000 0.889 302 R HN 0.278 nan 8.270 nan 0.000 0.452 303 L N 0.254 121.443 121.223 -0.058 0.000 2.056 303 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 303 L C 2.218 179.068 176.870 -0.032 0.000 1.078 303 L CA 1.204 56.016 54.840 -0.046 0.000 0.749 303 L CB -0.328 41.696 42.059 -0.058 0.000 0.901 303 L HN 0.170 nan 8.230 nan 0.000 0.433 304 I N -0.406 120.140 120.570 -0.039 0.000 2.252 304 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 304 I C 2.718 178.831 176.117 -0.006 0.000 1.102 304 I CA 1.217 62.505 61.300 -0.019 0.000 1.385 304 I CB -0.358 37.624 38.000 -0.031 0.000 1.064 304 I HN 0.228 nan 8.210 nan 0.000 0.414 305 R N 0.845 121.336 120.500 -0.015 0.000 2.105 305 R HA -0.164 4.176 4.340 -0.000 0.000 0.239 305 R C 2.469 178.767 176.300 -0.002 0.000 1.135 305 R CA 1.806 57.902 56.100 -0.007 0.000 0.967 305 R CB -0.535 29.757 30.300 -0.014 0.000 0.861 305 R HN 0.462 nan 8.270 nan 0.000 0.442 306 S N 0.559 116.254 115.700 -0.008 0.000 2.469 306 S HA -0.071 4.399 4.470 -0.000 0.000 0.238 306 S C 1.675 176.277 174.600 0.003 0.000 0.998 306 S CA 0.719 58.916 58.200 -0.005 0.000 0.957 306 S CB -0.015 63.179 63.200 -0.011 0.000 0.764 306 S HN 0.160 nan 8.310 nan 0.000 0.514 307 R N 1.521 122.027 120.500 0.010 0.000 2.240 307 R HA 0.389 4.729 4.340 -0.000 0.000 0.203 307 R C 1.447 177.762 176.300 0.025 0.000 1.011 307 R CA 0.667 56.779 56.100 0.020 0.000 1.007 307 R CB -1.192 29.127 30.300 0.031 0.000 0.911 307 R HN 0.635 nan 8.270 nan 0.000 0.468 308 G N 0.551 109.366 108.800 0.024 0.000 2.479 308 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.686 308 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.686 308 G C 0.153 175.076 174.900 0.038 0.000 1.295 308 G CA -0.134 44.982 45.100 0.027 0.000 0.922 308 G HN -0.002 nan 8.290 nan 0.000 0.582 309 K N 0.362 120.784 120.400 0.036 0.000 2.063 309 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 309 K C 3.043 179.685 176.600 0.071 0.000 1.048 309 K CA 2.947 59.260 56.287 0.043 0.000 0.928 309 K CB -0.567 31.952 32.500 0.032 0.000 0.713 309 K HN 1.028 nan 8.250 nan 0.000 0.442 310 S N 0.115 115.862 115.700 0.078 0.000 2.365 310 S HA -0.235 4.235 4.470 -0.000 0.000 0.225 310 S C 1.889 176.604 174.600 0.192 0.000 1.039 310 S CA 1.117 59.387 58.200 0.118 0.000 1.033 310 S CB -0.476 62.773 63.200 0.082 0.000 0.887 310 S HN 0.283 nan 8.310 nan 0.000 0.447 311 Q N 0.085 119.973 119.800 0.147 0.000 2.123 311 Q HA 0.169 4.509 4.340 -0.000 0.000 0.199 311 Q C 2.116 178.228 176.000 0.186 0.000 0.966 311 Q CA 0.963 56.875 55.803 0.181 0.000 0.845 311 Q CB -0.526 28.280 28.738 0.114 0.000 0.907 311 Q HN 0.559 nan 8.270 nan 0.000 0.439 312 M N 1.135 120.804 119.600 0.114 0.000 2.267 312 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 312 M C 1.602 177.942 176.300 0.067 0.000 1.063 312 M CA 1.461 56.802 55.300 0.068 0.000 1.090 312 M CB -0.062 32.561 32.600 0.039 0.000 1.392 312 M HN 0.002 nan 8.290 nan 0.000 0.422 313 K N -1.136 119.325 120.400 0.102 0.000 2.026 313 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 313 K C 0.880 177.428 176.600 -0.086 0.000 1.048 313 K CA 1.504 57.783 56.287 -0.013 0.000 0.929 313 K CB -0.397 32.061 32.500 -0.070 0.000 0.713 313 K HN 0.454 nan 8.250 nan 0.000 0.439 314 H N 0.378 119.474 119.070 0.044 0.000 2.749 314 H HA 0.031 4.587 4.556 -0.000 0.000 0.306 314 H C 1.037 176.298 175.328 -0.111 0.000 1.091 314 H CA -0.193 55.855 56.048 0.001 0.000 1.180 314 H CB -0.054 29.780 29.762 0.121 0.000 1.349 314 H HN 0.046 nan 8.280 nan 0.000 0.570 315 L N 0.060 121.290 121.223 0.012 0.000 2.046 315 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 315 L C 1.872 178.714 176.870 -0.048 0.000 1.077 315 L CA 1.830 56.653 54.840 -0.029 0.000 0.747 315 L CB -0.695 41.353 42.059 -0.018 0.000 0.896 315 L HN 0.220 nan 8.230 nan 0.000 0.432 316 T N -0.671 113.862 114.554 -0.035 0.000 2.788 316 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 316 T C 1.857 176.541 174.700 -0.026 0.000 1.044 316 T CA 1.762 63.847 62.100 -0.025 0.000 1.139 316 T CB -0.491 68.366 68.868 -0.018 0.000 0.867 316 T HN 0.416 nan 8.240 nan 0.000 0.454 317 V N 0.048 119.936 119.914 -0.044 0.000 2.871 317 V HA -0.031 4.089 4.120 -0.000 0.000 0.256 317 V C 2.071 178.109 176.094 -0.094 0.000 1.082 317 V CA 1.000 63.273 62.300 -0.045 0.000 1.105 317 V CB -0.867 30.944 31.823 -0.019 0.000 0.713 317 V HN 0.398 nan 8.190 nan 0.000 0.473 318 Q N -0.603 119.097 119.800 -0.166 0.000 2.137 318 Q HA 0.052 4.392 4.340 -0.000 0.000 0.198 318 Q C 2.294 178.284 176.000 -0.018 0.000 0.960 318 Q CA 1.271 56.978 55.803 -0.161 0.000 0.847 318 Q CB -0.166 28.426 28.738 -0.243 0.000 0.915 318 Q HN 0.477 nan 8.270 nan 0.000 0.448 319 M N -0.084 119.510 119.600 -0.010 0.000 2.175 319 M HA -0.075 4.405 4.480 -0.000 0.000 0.264 319 M C 2.063 178.440 176.300 0.128 0.000 1.063 319 M CA 1.478 56.811 55.300 0.056 0.000 1.119 319 M CB -0.600 32.011 32.600 0.017 0.000 1.377 319 M HN 0.314 nan 8.290 nan 0.000 0.415 320 M N -0.463 119.180 119.600 0.071 0.000 2.132 320 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 320 M C 2.361 178.714 176.300 0.087 0.000 1.065 320 M CA 1.644 56.987 55.300 0.072 0.000 1.122 320 M CB -0.637 31.988 32.600 0.042 0.000 1.365 320 M HN 0.280 nan 8.290 nan 0.000 0.411 321 A N -0.350 122.520 122.820 0.084 0.000 1.940 321 A HA -0.237 4.082 4.320 -0.000 0.000 0.219 321 A C 2.015 179.673 177.584 0.122 0.000 1.176 321 A CA 1.593 53.687 52.037 0.095 0.000 0.631 321 A CB -1.093 17.956 19.000 0.081 0.000 0.814 321 A HN 0.616 nan 8.150 nan 0.000 0.446 322 Y N 1.022 121.344 120.300 0.036 0.000 2.200 322 Y HA -0.179 4.371 4.550 -0.000 0.000 0.290 322 Y C 1.885 177.826 175.900 0.069 0.000 1.137 322 Y CA 1.862 59.997 58.100 0.058 0.000 1.163 322 Y CB -0.128 38.356 38.460 0.040 0.000 0.988 322 Y HN 0.348 nan 8.280 nan 0.000 0.518 323 D N 0.340 120.778 120.400 0.064 0.000 2.117 323 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 323 D C 1.971 178.242 176.300 -0.049 0.000 0.987 323 D CA 1.482 55.471 54.000 -0.019 0.000 0.829 323 D CB -0.144 40.700 40.800 0.074 0.000 0.961 323 D HN 0.424 nan 8.370 nan 0.000 0.460 324 K N 0.427 120.832 120.400 0.009 0.000 2.032 324 K HA -0.089 4.231 4.320 -0.000 0.000 0.209 324 K C 2.420 179.021 176.600 0.001 0.000 1.048 324 K CA 0.659 56.977 56.287 0.053 0.000 0.927 324 K CB -0.226 32.352 32.500 0.130 0.000 0.712 324 K HN 0.116 nan 8.250 nan 0.000 0.441 325 L N 0.604 121.765 121.223 -0.103 0.000 2.046 325 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 325 L C 2.355 179.098 176.870 -0.212 0.000 1.077 325 L CA 0.940 55.600 54.840 -0.299 0.000 0.747 325 L CB -0.398 41.381 42.059 -0.466 0.000 0.896 325 L HN 0.014 nan 8.230 nan 0.000 0.432 326 V N -0.622 119.177 119.914 -0.191 0.000 2.626 326 V HA -0.263 3.857 4.120 -0.000 0.000 0.252 326 V C 2.092 178.179 176.094 -0.012 0.000 1.067 326 V CA 1.472 63.712 62.300 -0.100 0.000 1.081 326 V CB -0.405 31.213 31.823 -0.342 0.000 0.686 326 V HN 0.517 nan 8.190 nan 0.000 0.468 327 Q N -1.676 118.111 119.800 -0.022 0.000 2.444 327 Q HA 0.052 4.392 4.340 -0.000 0.000 0.206 327 Q C 0.788 176.805 176.000 0.029 0.000 0.948 327 Q CA -0.083 55.728 55.803 0.013 0.000 0.946 327 Q CB 0.113 28.860 28.738 0.014 0.000 1.027 327 Q HN 0.548 nan 8.270 nan 0.000 0.513 328 C N 1.675 120.997 119.300 0.036 0.000 2.534 328 C HA 0.315 4.774 4.460 -0.000 0.000 0.385 328 C C -1.830 173.183 174.990 0.039 0.000 1.264 328 C CA -1.392 57.620 59.018 -0.011 0.000 2.342 328 C CB 0.340 27.994 27.740 -0.143 0.000 2.564 328 C HN 0.277 nan 8.230 nan 0.000 0.603 329 P HA 0.258 nan 4.420 nan 0.000 0.274 329 P C -2.152 175.169 177.300 0.035 0.000 1.237 329 P CA -0.918 62.181 63.100 -0.002 0.000 0.793 329 P CB 0.179 31.854 31.700 -0.042 0.000 0.977 330 P HA -0.155 nan 4.420 nan 0.000 0.216 330 P C 0.885 178.255 177.300 0.118 0.000 1.153 330 P CA 1.432 64.650 63.100 0.196 0.000 0.848 330 P CB -0.064 31.721 31.700 0.142 0.000 0.787 331 E N -0.758 119.458 120.200 0.027 0.000 2.396 331 E HA -0.130 4.220 4.350 -0.000 0.000 0.200 331 E C 1.982 178.517 176.600 -0.109 0.000 1.023 331 E CA 0.872 57.269 56.400 -0.005 0.000 0.857 331 E CB -0.865 28.834 29.700 -0.002 0.000 0.775 331 E HN 0.135 nan 8.360 nan 0.000 0.525 332 S N -0.722 114.801 115.700 -0.296 0.000 2.453 332 S HA -0.009 4.461 4.470 -0.000 0.000 0.231 332 S C 0.068 174.222 174.600 -0.744 0.000 1.005 332 S CA 0.392 58.225 58.200 -0.611 0.000 0.949 332 S CB 0.024 62.647 63.200 -0.963 0.000 0.774 332 S HN 0.144 nan 8.310 nan 0.000 0.510 333 F N 0.401 120.325 119.950 -0.043 0.000 2.579 333 F HA 0.521 5.048 4.527 -0.000 0.000 0.324 333 F C 1.013 176.793 175.800 -0.034 0.000 1.058 333 F CA -1.155 56.818 58.000 -0.045 0.000 0.944 333 F CB 1.009 40.005 39.000 -0.008 0.000 1.245 333 F HN -0.150 nan 8.300 nan 0.000 0.477 334 D N 0.234 120.698 120.400 0.107 0.000 2.277 334 D HA 0.116 4.756 4.640 -0.000 0.000 0.209 334 D C -0.164 176.035 176.300 -0.168 0.000 0.970 334 D CA 1.284 55.274 54.000 -0.016 0.000 0.874 334 D CB 0.990 41.743 40.800 -0.079 0.000 0.982 334 D HN 0.076 nan 8.370 nan 0.000 0.504 335 V N 1.619 121.402 119.914 -0.219 0.000 2.760 335 V HA 0.374 4.494 4.120 -0.000 0.000 0.309 335 V C -0.453 175.512 176.094 -0.216 0.000 1.077 335 V CA -0.641 61.457 62.300 -0.337 0.000 0.910 335 V CB 2.878 34.342 31.823 -0.599 0.000 1.008 335 V HN -0.072 nan 8.190 nan 0.000 0.424 336 I N 5.119 125.547 120.570 -0.236 0.000 2.464 336 I HA 0.337 4.507 4.170 -0.000 0.000 0.277 336 I C -0.356 175.539 176.117 -0.371 0.000 1.040 336 I CA -0.333 60.800 61.300 -0.278 0.000 1.153 336 I CB 1.308 39.203 38.000 -0.174 0.000 1.274 336 I HN 0.395 nan 8.210 nan 0.000 0.469 337 L N 5.629 126.592 121.223 -0.433 0.000 2.536 337 L HA 0.038 4.378 4.340 -0.000 0.000 0.282 337 L C 1.005 177.688 176.870 -0.312 0.000 1.147 337 L CA 0.193 54.813 54.840 -0.367 0.000 0.936 337 L CB 0.042 41.910 42.059 -0.318 0.000 1.279 337 L HN 0.590 nan 8.230 nan 0.000 0.461 338 D N 1.499 121.784 120.400 -0.192 0.000 2.301 338 D HA -0.069 4.571 4.640 -0.000 0.000 0.206 338 D C 0.800 177.033 176.300 -0.111 0.000 0.979 338 D CA 0.333 54.236 54.000 -0.163 0.000 0.874 338 D CB 0.532 41.282 40.800 -0.083 0.000 0.968 338 D HN 0.498 nan 8.370 nan 0.000 0.510 339 E N 0.875 121.032 120.200 -0.070 0.000 2.392 339 E HA -0.037 4.313 4.350 -0.000 0.000 0.264 339 E C 0.456 177.007 176.600 -0.081 0.000 1.024 339 E CA -0.086 56.277 56.400 -0.061 0.000 0.903 339 E CB -0.022 29.656 29.700 -0.037 0.000 0.963 339 E HN 0.451 nan 8.360 nan 0.000 0.432 340 N N 1.574 120.232 118.700 -0.069 0.000 2.398 340 N HA -0.087 4.653 4.740 -0.000 0.000 0.188 340 N C -0.317 175.152 175.510 -0.068 0.000 1.122 340 N CA -0.217 52.791 53.050 -0.070 0.000 0.866 340 N CB 0.340 38.792 38.487 -0.059 0.000 0.970 340 N HN 0.302 nan 8.380 nan 0.000 0.462 341 Q N 1.112 120.870 119.800 -0.070 0.000 2.293 341 Q HA 0.139 4.479 4.340 -0.000 0.000 0.261 341 Q C 0.760 176.703 176.000 -0.095 0.000 0.960 341 Q CA -0.525 55.235 55.803 -0.073 0.000 0.882 341 Q CB 2.684 31.384 28.738 -0.065 0.000 1.275 341 Q HN 0.158 nan 8.270 nan 0.000 0.445 342 L N 3.942 125.105 121.223 -0.101 0.000 1.989 342 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 342 L C 1.654 178.411 176.870 -0.190 0.000 1.071 342 L CA 2.615 57.375 54.840 -0.134 0.000 0.749 342 L CB -0.382 41.610 42.059 -0.111 0.000 0.890 342 L HN 0.740 nan 8.230 nan 0.000 0.431 343 D N -1.594 118.706 120.400 -0.167 0.000 2.182 343 D HA -0.236 4.404 4.640 -0.000 0.000 0.201 343 D C 1.500 177.685 176.300 -0.192 0.000 0.986 343 D CA 1.573 55.450 54.000 -0.206 0.000 0.847 343 D CB -0.724 40.001 40.800 -0.125 0.000 0.942 343 D HN 0.447 nan 8.370 nan 0.000 0.467 344 D N 0.998 121.321 120.400 -0.128 0.000 2.123 344 D HA -0.014 4.626 4.640 -0.000 0.000 0.200 344 D C 2.190 178.444 176.300 -0.076 0.000 0.976 344 D CA 1.607 55.556 54.000 -0.085 0.000 0.831 344 D CB -0.364 40.401 40.800 -0.058 0.000 0.974 344 D HN 0.359 nan 8.370 nan 0.000 0.469 345 A N 0.606 123.358 122.820 -0.113 0.000 1.933 345 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 345 A C 2.519 180.000 177.584 -0.173 0.000 1.175 345 A CA 1.139 53.106 52.037 -0.116 0.000 0.628 345 A CB -0.873 18.034 19.000 -0.156 0.000 0.814 345 A HN 0.319 nan 8.150 nan 0.000 0.444 346 C N -0.718 118.370 119.300 -0.353 0.000 2.446 346 C HA -0.030 4.430 4.460 -0.000 0.000 0.277 346 C C 2.664 177.425 174.990 -0.381 0.000 1.275 346 C CA 1.010 59.593 59.018 -0.724 0.000 1.727 346 C CB -0.927 25.820 27.740 -1.655 0.000 2.010 346 C HN 0.585 nan 8.230 nan 0.000 0.486 347 E N 0.148 120.229 120.200 -0.198 0.000 2.106 347 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 347 E C 1.910 178.593 176.600 0.139 0.000 0.984 347 E CA 1.081 57.492 56.400 0.018 0.000 0.806 347 E CB -0.708 28.992 29.700 -0.000 0.000 0.750 347 E HN 0.689 nan 8.360 nan 0.000 0.458 348 H N 0.985 120.050 119.070 -0.008 0.000 2.270 348 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 348 H C 2.138 177.531 175.328 0.108 0.000 1.077 348 H CA 1.462 57.530 56.048 0.034 0.000 1.294 348 H CB -0.485 29.263 29.762 -0.022 0.000 1.371 348 H HN 0.142 nan 8.280 nan 0.000 0.491 349 L N 0.825 122.172 121.223 0.206 0.000 2.042 349 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 349 L C 2.612 179.720 176.870 0.397 0.000 1.076 349 L CA 2.124 57.081 54.840 0.195 0.000 0.749 349 L CB -1.224 40.902 42.059 0.112 0.000 0.893 349 L HN 0.348 nan 8.230 nan 0.000 0.432 350 A N -0.898 122.197 122.820 0.458 0.000 1.898 350 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 350 A C 2.142 179.992 177.584 0.443 0.000 1.181 350 A CA 1.688 54.064 52.037 0.566 0.000 0.620 350 A CB -0.599 18.697 19.000 0.492 0.000 0.819 350 A HN 0.600 nan 8.150 nan 0.000 0.442 351 E N -1.609 118.788 120.200 0.329 0.000 2.085 351 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 351 E C 1.875 178.643 176.600 0.280 0.000 0.994 351 E CA 1.592 58.142 56.400 0.251 0.000 0.801 351 E CB -0.349 29.463 29.700 0.186 0.000 0.743 351 E HN 0.803 nan 8.360 nan 0.000 0.453 352 Y N 1.297 121.738 120.300 0.235 0.000 2.145 352 Y HA -0.189 4.361 4.550 -0.000 0.000 0.286 352 Y C 1.960 177.987 175.900 0.211 0.000 1.145 352 Y CA 1.434 59.656 58.100 0.203 0.000 1.148 352 Y CB -0.092 38.474 38.460 0.178 0.000 0.981 352 Y HN -0.063 nan 8.280 nan 0.000 0.507 353 L N 0.005 121.455 121.223 0.379 0.000 2.275 353 L HA -0.146 4.194 4.340 -0.000 0.000 0.215 353 L C 2.187 179.216 176.870 0.265 0.000 1.119 353 L CA 1.292 56.279 54.840 0.245 0.000 0.790 353 L CB -0.376 41.699 42.059 0.027 0.000 0.919 353 L HN 0.211 nan 8.230 nan 0.000 0.443 354 E N -0.172 120.227 120.200 0.333 0.000 2.158 354 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 354 E C 2.158 178.885 176.600 0.213 0.000 0.982 354 E CA 0.640 57.223 56.400 0.304 0.000 0.823 354 E CB 0.105 29.950 29.700 0.241 0.000 0.766 354 E HN 0.140 nan 8.360 nan 0.000 0.468 355 V N 0.286 120.270 119.914 0.118 0.000 2.453 355 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 355 V C 1.893 178.015 176.094 0.046 0.000 1.048 355 V CA 1.722 64.052 62.300 0.049 0.000 1.049 355 V CB -0.562 31.241 31.823 -0.035 0.000 0.672 355 V HN 0.381 nan 8.190 nan 0.000 0.457 356 Y N -0.272 119.952 120.300 -0.127 0.000 2.181 356 Y HA -0.270 4.280 4.550 -0.000 0.000 0.288 356 Y C 2.373 178.304 175.900 0.052 0.000 1.146 356 Y CA 1.760 59.794 58.100 -0.110 0.000 1.164 356 Y CB -0.404 37.965 38.460 -0.151 0.000 0.982 356 Y HN 0.404 nan 8.280 nan 0.000 0.515 357 W N 1.578 122.833 121.300 -0.075 0.000 2.338 357 W HA -0.232 4.428 4.660 -0.000 0.000 0.304 357 W C 1.992 178.464 176.519 -0.080 0.000 1.212 357 W CA 2.251 59.520 57.345 -0.127 0.000 1.264 357 W CB -0.381 29.013 29.460 -0.110 0.000 1.142 357 W HN 0.119 nan 8.180 nan 0.000 0.512 358 R N 0.173 120.776 120.500 0.172 0.000 2.092 358 R HA -0.111 4.229 4.340 -0.000 0.000 0.231 358 R C 2.536 178.816 176.300 -0.033 0.000 1.119 358 R CA 1.670 57.827 56.100 0.095 0.000 0.970 358 R CB -0.843 29.527 30.300 0.116 0.000 0.864 358 R HN 0.119 nan 8.270 nan 0.000 0.440 359 A N 0.571 123.334 122.820 -0.095 0.000 2.019 359 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 359 A C 1.947 179.375 177.584 -0.260 0.000 1.164 359 A CA 1.848 53.788 52.037 -0.161 0.000 0.644 359 A CB -0.447 18.454 19.000 -0.165 0.000 0.805 359 A HN 0.474 nan 8.150 nan 0.000 0.449 360 T N -4.935 109.414 114.554 -0.342 0.000 3.069 360 T HA 0.293 4.643 4.350 -0.000 0.000 0.252 360 T C 1.052 175.511 174.700 -0.402 0.000 1.053 360 T CA 0.532 62.420 62.100 -0.353 0.000 0.964 360 T CB -0.151 68.416 68.868 -0.502 0.000 1.005 360 T HN 0.646 nan 8.240 nan 0.000 0.532 361 H N 0.235 119.074 119.070 -0.385 0.000 2.356 361 H HA 0.427 4.983 4.556 -0.000 0.000 0.149 361 H C 1.007 176.237 175.328 -0.164 0.000 1.057 361 H CA 0.468 56.311 56.048 -0.341 0.000 1.093 361 H CB 0.733 30.141 29.762 -0.590 0.000 0.960 361 H HN 0.543 nan 8.280 nan 0.000 0.316 362 H N 0.000 119.095 119.070 0.042 0.000 2.539 362 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 362 H CA 0.000 nan 56.048 nan 0.000 1.023 362 H CB 0.000 nan 29.762 nan 0.000 1.292 362 H HN 0.000 nan 8.280 nan 0.000 0.496