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 3ooa_1_B DATA FIRST_RESID 10 DATA SEQUENCE MSVSDGNGPI TFGSNYSDEA PKAAFASLMQ QATTSTTVPV TVNTTDHNTF DATA SEQUENCE QNNISNYLQG TPDSLATWFA GYRLQFFAAQ GLLTPIDDVW DKIGGTFNDA DATA SEQUENCE AKSLSKGLDG HYYLVPLYNY PWVVFYNKSV FQSKGYEVPA SWEAFIALAR DATA SEQUENCE KMQSDGLVPL AFADKDGWPA LGTFDILNLR INGYDYHIKL MKHEVPWTDP DATA SEQUENCE GVTKVFDQWR ELAAYQQKGA NGRTWQDAAK ALENKQAGMM FQGSNQVAAN DATA SEQUENCE YSAKNLPDLD FFVFPAINPQ YGTDYMDAPT DGFILPKKGK NAAAAKKVLQ DATA SEQUENCE YIGTAEAEAA FLKTDHWDVG LANGLIAPTY NDIQKKSVAE IGKCKSVSQF DATA SEQUENCE MDADTVPDMA NAMIKLIQQF IDQPTPETIA TVQKSAEDQA KTIFR 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 10 M HA 0.000 nan 4.480 nan 0.000 0.227 10 M C 0.000 176.304 176.300 0.007 0.000 1.140 10 M CA 0.000 55.302 55.300 0.004 0.000 0.988 10 M CB 0.000 32.601 32.600 0.001 0.000 1.302 11 S N 2.683 118.388 115.700 0.008 0.000 2.585 11 S HA 0.311 4.781 4.470 -0.000 0.000 0.273 11 S C 1.009 175.616 174.600 0.011 0.000 1.339 11 S CA -0.617 57.590 58.200 0.012 0.000 1.028 11 S CB 1.398 64.605 63.200 0.012 0.000 0.906 11 S HN 0.626 nan 8.310 nan 0.000 0.528 12 V N 2.590 122.513 119.914 0.015 0.000 2.282 12 V HA -0.234 3.886 4.120 -0.000 0.000 0.249 12 V C 2.948 179.050 176.094 0.012 0.000 1.057 12 V CA 2.538 64.847 62.300 0.015 0.000 1.032 12 V CB -1.597 30.236 31.823 0.017 0.000 0.645 12 V HN 1.109 nan 8.190 nan 0.000 0.447 13 S N -0.539 115.168 115.700 0.011 0.000 2.469 13 S HA -0.181 4.289 4.470 -0.000 0.000 0.238 13 S C 1.344 175.948 174.600 0.007 0.000 0.998 13 S CA 1.412 59.618 58.200 0.010 0.000 0.957 13 S CB -0.372 62.834 63.200 0.010 0.000 0.764 13 S HN 0.628 nan 8.310 nan 0.000 0.514 14 D N 1.823 122.227 120.400 0.006 0.000 2.339 14 D HA 0.214 4.854 4.640 -0.000 0.000 0.217 14 D C 0.824 177.126 176.300 0.002 0.000 1.050 14 D CA 0.222 54.224 54.000 0.004 0.000 0.856 14 D CB -0.094 40.708 40.800 0.004 0.000 0.922 14 D HN 0.524 nan 8.370 nan 0.000 0.518 15 G N 0.936 109.738 108.800 0.003 0.000 2.358 15 G HA2 0.272 4.232 3.960 -0.000 0.000 0.273 15 G HA3 0.272 4.232 3.960 -0.000 0.000 0.273 15 G C 0.215 175.114 174.900 -0.001 0.000 1.215 15 G CA -0.231 44.870 45.100 0.001 0.000 0.910 15 G HN -0.044 nan 8.290 nan 0.000 0.467 16 N N 0.204 118.902 118.700 -0.003 0.000 2.647 16 N HA 0.714 5.454 4.740 -0.000 0.000 0.266 16 N C 0.171 175.678 175.510 -0.005 0.000 1.373 16 N CA 0.532 53.579 53.050 -0.005 0.000 0.807 16 N CB 2.260 40.744 38.487 -0.005 0.000 1.513 16 N HN 1.084 nan 8.380 nan 0.000 0.505 17 G N 0.679 109.475 108.800 -0.006 0.000 2.712 17 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.683 17 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.683 17 G C -3.073 171.826 174.900 -0.002 0.000 1.320 17 G CA -1.035 44.062 45.100 -0.004 0.000 0.847 17 G HN 0.417 nan 8.290 nan 0.000 0.553 18 P HA 0.475 nan 4.420 nan 0.000 0.269 18 P C 0.240 177.547 177.300 0.012 0.000 1.209 18 P CA 0.176 63.282 63.100 0.009 0.000 0.776 18 P CB 0.701 32.409 31.700 0.013 0.000 0.876 19 I N -1.026 119.558 120.570 0.023 0.000 2.892 19 I HA 0.679 4.849 4.170 -0.000 0.000 0.306 19 I C -0.212 175.945 176.117 0.067 0.000 1.078 19 I CA -0.944 60.373 61.300 0.028 0.000 1.032 19 I CB 2.528 40.534 38.000 0.011 0.000 1.229 19 I HN 0.248 nan 8.210 nan 0.000 0.435 20 T N 0.402 115.000 114.554 0.074 0.000 2.945 20 T HA 0.659 5.009 4.350 -0.000 0.000 0.286 20 T C -0.966 173.850 174.700 0.194 0.000 1.025 20 T CA -0.459 61.726 62.100 0.142 0.000 1.039 20 T CB 1.919 70.864 68.868 0.127 0.000 1.068 20 T HN 0.480 nan 8.240 nan 0.000 0.497 21 F N 1.108 121.162 119.950 0.173 0.000 2.659 21 F HA 0.581 5.108 4.527 -0.000 0.000 0.342 21 F C 0.448 176.401 175.800 0.256 0.000 1.168 21 F CA -1.056 57.086 58.000 0.238 0.000 1.003 21 F CB 1.275 40.447 39.000 0.286 0.000 1.267 21 F HN 1.004 nan 8.300 nan 0.000 0.463 22 G N 2.719 111.849 108.800 0.550 0.000 2.354 22 G HA2 0.379 4.339 3.960 -0.000 0.000 0.266 22 G HA3 0.379 4.339 3.960 -0.000 0.000 0.266 22 G C -0.584 174.397 174.900 0.135 0.000 1.242 22 G CA -0.156 45.191 45.100 0.412 0.000 0.923 22 G HN 0.609 nan 8.290 nan 0.000 0.476 23 S N 1.280 116.914 115.700 -0.110 0.000 2.519 23 S HA 0.299 4.769 4.470 -0.000 0.000 0.309 23 S C 0.901 175.146 174.600 -0.592 0.000 1.100 23 S CA -0.929 57.059 58.200 -0.353 0.000 1.059 23 S CB 0.962 64.115 63.200 -0.079 0.000 1.008 23 S HN 0.677 nan 8.310 nan 0.000 0.478 24 N N 3.180 121.383 118.700 -0.828 0.000 2.322 24 N HA 0.031 4.771 4.740 -0.000 0.000 0.194 24 N C -0.777 174.636 175.510 -0.160 0.000 1.126 24 N CA -0.011 52.739 53.050 -0.500 0.000 0.845 24 N CB -0.480 37.726 38.487 -0.468 0.000 0.976 24 N HN 0.541 nan 8.380 nan 0.000 0.475 25 Y N 1.674 121.941 120.300 -0.056 0.000 2.532 25 Y HA 0.142 4.691 4.550 -0.000 0.000 0.337 25 Y C 1.547 177.481 175.900 0.058 0.000 1.274 25 Y CA -0.850 57.270 58.100 0.034 0.000 1.817 25 Y CB -0.341 38.142 38.460 0.037 0.000 1.769 25 Y HN 0.230 nan 8.280 nan 0.000 0.447 26 S N -1.890 113.928 115.700 0.196 0.000 2.470 26 S HA 0.038 4.508 4.470 -0.000 0.000 0.222 26 S C 0.305 174.973 174.600 0.114 0.000 1.024 26 S CA -0.262 58.024 58.200 0.144 0.000 0.931 26 S CB 0.066 63.348 63.200 0.137 0.000 0.791 26 S HN 0.359 nan 8.310 nan 0.000 0.513 27 D N 2.385 122.845 120.400 0.100 0.000 2.400 27 D HA 0.116 4.756 4.640 -0.000 0.000 0.238 27 D C 1.145 177.475 176.300 0.049 0.000 1.157 27 D CA 0.057 54.091 54.000 0.056 0.000 0.889 27 D CB 0.483 41.297 40.800 0.024 0.000 1.199 27 D HN 0.413 nan 8.370 nan 0.000 0.436 28 E N 1.354 121.569 120.200 0.025 0.000 2.033 28 E HA -0.288 4.062 4.350 -0.000 0.000 0.199 28 E C 1.648 178.239 176.600 -0.015 0.000 1.011 28 E CA 1.557 57.964 56.400 0.012 0.000 0.815 28 E CB 0.038 29.740 29.700 0.003 0.000 0.755 28 E HN 0.499 nan 8.360 nan 0.000 0.451 29 A N 1.030 123.821 122.820 -0.047 0.000 1.858 29 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 29 A C -0.233 177.255 177.584 -0.160 0.000 1.190 29 A CA 1.489 53.461 52.037 -0.108 0.000 0.617 29 A CB -1.529 17.390 19.000 -0.135 0.000 0.827 29 A HN 0.329 nan 8.150 nan 0.000 0.443 30 P HA -0.123 nan 4.420 nan 0.000 0.218 30 P C 1.461 178.714 177.300 -0.078 0.000 1.149 30 P CA 1.484 64.458 63.100 -0.210 0.000 0.817 30 P CB -0.022 31.650 31.700 -0.047 0.000 0.785 31 K N 0.082 120.515 120.400 0.056 0.000 2.026 31 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 31 K C 1.992 178.649 176.600 0.096 0.000 1.048 31 K CA 1.525 57.901 56.287 0.147 0.000 0.929 31 K CB -0.610 31.967 32.500 0.128 0.000 0.713 31 K HN -0.047 nan 8.250 nan 0.000 0.439 32 A N 1.011 123.834 122.820 0.005 0.000 1.902 32 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 32 A C 2.329 179.876 177.584 -0.061 0.000 1.181 32 A CA 1.886 53.906 52.037 -0.028 0.000 0.623 32 A CB -0.837 18.128 19.000 -0.059 0.000 0.818 32 A HN 0.493 nan 8.150 nan 0.000 0.443 33 A N -1.464 121.263 122.820 -0.154 0.000 1.902 33 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 33 A C 2.042 179.635 177.584 0.014 0.000 1.181 33 A CA 1.637 53.519 52.037 -0.258 0.000 0.623 33 A CB -0.641 17.895 19.000 -0.774 0.000 0.818 33 A HN 0.653 nan 8.150 nan 0.000 0.443 34 F N 0.715 120.677 119.950 0.020 0.000 2.234 34 F HA 0.127 4.654 4.527 -0.000 0.000 0.296 34 F C 2.458 178.292 175.800 0.057 0.000 1.089 34 F CA 0.663 58.772 58.000 0.182 0.000 1.343 34 F CB -0.404 38.717 39.000 0.201 0.000 1.040 34 F HN 0.239 nan 8.300 nan 0.000 0.498 35 A N -0.752 122.067 122.820 -0.002 0.000 1.908 35 A HA -0.226 4.093 4.320 -0.000 0.000 0.218 35 A C 2.395 179.897 177.584 -0.136 0.000 1.181 35 A CA 2.058 54.035 52.037 -0.099 0.000 0.627 35 A CB -1.461 17.537 19.000 -0.004 0.000 0.818 35 A HN 0.441 nan 8.150 nan 0.000 0.445 36 S N -0.940 114.712 115.700 -0.081 0.000 2.383 36 S HA -0.121 4.349 4.470 -0.000 0.000 0.227 36 S C 1.933 176.490 174.600 -0.072 0.000 1.026 36 S CA 1.409 59.569 58.200 -0.068 0.000 0.981 36 S CB -0.445 62.726 63.200 -0.049 0.000 0.818 36 S HN 0.437 nan 8.310 nan 0.000 0.472 37 L N 1.393 122.577 121.223 -0.065 0.000 2.017 37 L HA 0.058 4.398 4.340 -0.000 0.000 0.208 37 L C 2.338 179.109 176.870 -0.165 0.000 1.073 37 L CA 1.831 56.655 54.840 -0.027 0.000 0.745 37 L CB -0.575 41.535 42.059 0.086 0.000 0.894 37 L HN 0.306 nan 8.230 nan 0.000 0.432 38 M N -1.241 118.127 119.600 -0.387 0.000 2.296 38 M HA -0.157 4.323 4.480 -0.000 0.000 0.265 38 M C 2.219 178.378 176.300 -0.235 0.000 1.064 38 M CA 1.379 56.448 55.300 -0.384 0.000 1.109 38 M CB -1.053 31.207 32.600 -0.566 0.000 1.396 38 M HN 0.402 nan 8.290 nan 0.000 0.430 39 Q N -0.193 119.499 119.800 -0.181 0.000 2.079 39 Q HA -0.167 4.173 4.340 -0.000 0.000 0.200 39 Q C 2.121 178.039 176.000 -0.138 0.000 0.974 39 Q CA 1.301 57.027 55.803 -0.129 0.000 0.840 39 Q CB -0.098 28.586 28.738 -0.089 0.000 0.898 39 Q HN 0.582 nan 8.270 nan 0.000 0.430 40 Q N -0.077 119.646 119.800 -0.127 0.000 2.084 40 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 40 Q C 2.146 177.925 176.000 -0.368 0.000 0.978 40 Q CA 1.273 57.000 55.803 -0.126 0.000 0.844 40 Q CB -0.202 28.551 28.738 0.024 0.000 0.898 40 Q HN 0.391 nan 8.270 nan 0.000 0.426 41 A N 0.480 122.983 122.820 -0.528 0.000 1.902 41 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 41 A C 2.250 179.533 177.584 -0.501 0.000 1.181 41 A CA 1.909 53.397 52.037 -0.914 0.000 0.623 41 A CB -0.968 17.722 19.000 -0.516 0.000 0.818 41 A HN 0.316 nan 8.150 nan 0.000 0.443 42 T N -0.032 114.350 114.554 -0.287 0.000 2.635 42 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 42 T C 2.052 176.657 174.700 -0.158 0.000 1.040 42 T CA 2.184 64.181 62.100 -0.173 0.000 1.156 42 T CB -0.660 68.138 68.868 -0.118 0.000 0.863 42 T HN 0.592 nan 8.240 nan 0.000 0.430 43 T N 1.259 115.719 114.554 -0.157 0.000 2.708 43 T HA -0.117 4.232 4.350 -0.000 0.000 0.266 43 T C 2.326 176.958 174.700 -0.113 0.000 1.037 43 T CA 1.567 63.601 62.100 -0.110 0.000 1.146 43 T CB -0.501 68.316 68.868 -0.086 0.000 0.865 43 T HN 0.370 nan 8.240 nan 0.000 0.435 44 S N 0.890 116.483 115.700 -0.178 0.000 2.355 44 S HA -0.132 4.338 4.470 -0.000 0.000 0.222 44 S C 2.389 176.928 174.600 -0.101 0.000 1.031 44 S CA 1.999 60.124 58.200 -0.125 0.000 0.993 44 S CB -0.637 62.472 63.200 -0.152 0.000 0.859 44 S HN 0.749 nan 8.310 nan 0.000 0.453 45 T N -3.400 111.052 114.554 -0.169 0.000 3.043 45 T HA 0.126 4.476 4.350 -0.000 0.000 0.263 45 T C 1.181 175.844 174.700 -0.062 0.000 1.094 45 T CA 1.492 63.538 62.100 -0.089 0.000 1.127 45 T CB -0.478 68.332 68.868 -0.096 0.000 0.905 45 T HN 0.366 nan 8.240 nan 0.000 0.490 46 T N -0.056 114.452 114.554 -0.076 0.000 5.979 46 T HA -0.143 4.206 4.350 -0.000 0.000 0.273 46 T C 0.015 174.688 174.700 -0.045 0.000 2.195 46 T CA 0.724 62.794 62.100 -0.051 0.000 3.693 46 T CB -1.819 67.030 68.868 -0.032 0.000 0.944 46 T HN 0.459 nan 8.240 nan 0.000 1.117 47 V N 3.437 123.320 119.914 -0.052 0.000 2.408 47 V HA 0.322 4.442 4.120 -0.000 0.000 0.267 47 V C -2.093 173.978 176.094 -0.039 0.000 1.047 47 V CA -1.413 60.865 62.300 -0.036 0.000 0.937 47 V CB 1.146 32.953 31.823 -0.027 0.000 0.999 47 V HN 0.097 nan 8.190 nan 0.000 0.472 48 P HA 0.164 nan 4.420 nan 0.000 0.271 48 P C -0.594 176.706 177.300 0.000 0.000 1.233 48 P CA 0.036 63.125 63.100 -0.019 0.000 0.764 48 P CB 0.617 32.311 31.700 -0.009 0.000 0.825 49 V N 4.684 124.596 119.914 -0.004 0.000 2.370 49 V HA 0.273 4.392 4.120 -0.000 0.000 0.279 49 V C 0.587 176.711 176.094 0.050 0.000 1.029 49 V CA -0.055 62.269 62.300 0.040 0.000 0.870 49 V CB 1.320 33.162 31.823 0.032 0.000 0.984 49 V HN 0.432 nan 8.190 nan 0.000 0.451 50 T N 4.777 119.388 114.554 0.096 0.000 2.795 50 T HA 0.491 4.841 4.350 -0.000 0.000 0.282 50 T C -0.208 174.600 174.700 0.180 0.000 0.980 50 T CA -0.251 61.912 62.100 0.105 0.000 1.012 50 T CB 1.468 70.393 68.868 0.094 0.000 0.936 50 T HN 0.365 nan 8.240 nan 0.000 0.457 51 V N 5.354 125.366 119.914 0.162 0.000 2.370 51 V HA 0.372 4.492 4.120 -0.000 0.000 0.279 51 V C -0.053 176.170 176.094 0.215 0.000 1.029 51 V CA -0.984 61.460 62.300 0.239 0.000 0.870 51 V CB 1.109 33.057 31.823 0.208 0.000 0.984 51 V HN 0.745 nan 8.190 nan 0.000 0.451 52 N N 2.985 121.835 118.700 0.250 0.000 2.469 52 N HA 0.370 5.109 4.740 -0.000 0.000 0.253 52 N C -0.167 175.454 175.510 0.186 0.000 0.970 52 N CA -0.229 52.945 53.050 0.207 0.000 0.940 52 N CB 1.770 40.393 38.487 0.225 0.000 1.128 52 N HN 0.577 nan 8.380 nan 0.000 0.503 53 T N 1.475 116.119 114.554 0.150 0.000 2.806 53 T HA 0.456 4.806 4.350 -0.000 0.000 0.290 53 T C 0.244 175.010 174.700 0.111 0.000 0.966 53 T CA -0.094 62.074 62.100 0.112 0.000 1.060 53 T CB 0.847 69.789 68.868 0.123 0.000 0.927 53 T HN 0.249 nan 8.240 nan 0.000 0.485 54 T N 2.207 116.811 114.554 0.085 0.000 2.887 54 T HA 0.317 4.667 4.350 -0.000 0.000 0.288 54 T C -0.297 174.479 174.700 0.126 0.000 1.021 54 T CA -0.828 61.359 62.100 0.144 0.000 1.000 54 T CB 1.613 70.650 68.868 0.282 0.000 1.034 54 T HN 0.657 nan 8.240 nan 0.000 0.467 55 D N 0.551 121.032 120.400 0.135 0.000 2.658 55 D HA -0.090 4.550 4.640 -0.000 0.000 0.230 55 D C 1.341 177.743 176.300 0.171 0.000 1.118 55 D CA 0.666 54.750 54.000 0.140 0.000 0.848 55 D CB 0.465 41.337 40.800 0.120 0.000 1.160 55 D HN 0.705 nan 8.370 nan 0.000 0.497 56 H N 3.779 122.899 119.070 0.084 0.000 2.292 56 H HA -0.242 4.314 4.556 -0.000 0.000 0.292 56 H C 1.344 176.757 175.328 0.141 0.000 1.100 56 H CA 2.745 58.843 56.048 0.083 0.000 1.238 56 H CB 0.000 29.791 29.762 0.048 0.000 1.355 56 H HN 0.630 nan 8.280 nan 0.000 0.484 57 N N -1.390 117.393 118.700 0.138 0.000 2.142 57 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 57 N C 1.912 177.467 175.510 0.074 0.000 1.023 57 N CA 1.561 54.663 53.050 0.087 0.000 0.852 57 N CB -0.078 38.483 38.487 0.122 0.000 0.998 57 N HN 0.602 nan 8.380 nan 0.000 0.424 58 T N -0.850 113.762 114.554 0.096 0.000 2.788 58 T HA -0.154 4.195 4.350 -0.000 0.000 0.268 58 T C 1.727 176.470 174.700 0.071 0.000 1.044 58 T CA 0.637 62.785 62.100 0.080 0.000 1.139 58 T CB -0.707 68.212 68.868 0.084 0.000 0.867 58 T HN 0.130 nan 8.240 nan 0.000 0.454 59 F N 2.028 121.959 119.950 -0.032 0.000 2.095 59 F HA -0.073 4.453 4.527 -0.000 0.000 0.298 59 F C 2.788 178.611 175.800 0.038 0.000 1.104 59 F CA 1.753 59.713 58.000 -0.066 0.000 1.232 59 F CB -0.441 38.500 39.000 -0.099 0.000 0.987 59 F HN 0.160 nan 8.300 nan 0.000 0.475 60 Q N -0.255 119.681 119.800 0.226 0.000 2.079 60 Q HA -0.199 4.141 4.340 -0.000 0.000 0.200 60 Q C 1.907 178.036 176.000 0.216 0.000 0.974 60 Q CA 1.541 57.548 55.803 0.341 0.000 0.840 60 Q CB -0.186 28.671 28.738 0.198 0.000 0.898 60 Q HN 0.391 nan 8.270 nan 0.000 0.430 61 N N 0.435 119.194 118.700 0.099 0.000 2.244 61 N HA -0.122 4.618 4.740 -0.000 0.000 0.183 61 N C 0.987 176.504 175.510 0.013 0.000 1.016 61 N CA 0.961 54.049 53.050 0.063 0.000 0.866 61 N CB -0.176 38.337 38.487 0.043 0.000 0.980 61 N HN 0.159 nan 8.380 nan 0.000 0.430 62 N N 0.304 118.969 118.700 -0.058 0.000 2.230 62 N HA 0.101 4.841 4.740 -0.000 0.000 0.202 62 N C 1.175 176.563 175.510 -0.203 0.000 1.119 62 N CA -0.200 52.785 53.050 -0.107 0.000 0.851 62 N CB 0.050 38.476 38.487 -0.102 0.000 0.990 62 N HN 0.004 nan 8.380 nan 0.000 0.497 63 I N 0.325 120.739 120.570 -0.259 0.000 2.208 63 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 63 I C 2.100 177.968 176.117 -0.415 0.000 1.097 63 I CA 1.456 62.468 61.300 -0.479 0.000 1.363 63 I CB -0.515 37.106 38.000 -0.632 0.000 1.051 63 I HN 0.271 nan 8.210 nan 0.000 0.413 64 S N 0.598 116.156 115.700 -0.237 0.000 2.368 64 S HA -0.153 4.316 4.470 -0.000 0.000 0.224 64 S C 1.830 176.323 174.600 -0.177 0.000 1.029 64 S CA 1.274 59.347 58.200 -0.211 0.000 0.988 64 S CB -0.959 62.242 63.200 0.003 0.000 0.838 64 S HN 0.539 nan 8.310 nan 0.000 0.462 65 N N 0.913 119.546 118.700 -0.112 0.000 2.142 65 N HA -0.095 4.645 4.740 -0.000 0.000 0.186 65 N C 1.566 177.015 175.510 -0.102 0.000 1.023 65 N CA 1.470 54.468 53.050 -0.088 0.000 0.852 65 N CB -0.717 37.740 38.487 -0.050 0.000 0.998 65 N HN 0.581 nan 8.380 nan 0.000 0.424 66 Y N 2.195 122.341 120.300 -0.258 0.000 2.081 66 Y HA -0.163 4.387 4.550 -0.000 0.000 0.280 66 Y C 2.269 178.005 175.900 -0.274 0.000 1.163 66 Y CA 1.557 59.492 58.100 -0.275 0.000 1.135 66 Y CB -0.519 37.690 38.460 -0.419 0.000 0.970 66 Y HN -0.056 nan 8.280 nan 0.000 0.498 67 L N -0.074 120.964 121.223 -0.309 0.000 2.201 67 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 67 L C 2.336 179.009 176.870 -0.328 0.000 1.105 67 L CA 0.986 55.581 54.840 -0.409 0.000 0.775 67 L CB -0.475 41.274 42.059 -0.516 0.000 0.913 67 L HN 0.306 nan 8.230 nan 0.000 0.440 68 Q N -0.369 119.277 119.800 -0.257 0.000 2.432 68 Q HA 0.033 4.373 4.340 -0.000 0.000 0.205 68 Q C 1.492 177.391 176.000 -0.169 0.000 0.945 68 Q CA 0.898 56.590 55.803 -0.185 0.000 0.924 68 Q CB 0.341 28.998 28.738 -0.135 0.000 1.016 68 Q HN 0.542 nan 8.270 nan 0.000 0.503 69 G N 0.755 109.434 108.800 -0.203 0.000 3.226 69 G HA2 0.053 4.013 3.960 -0.000 0.000 0.190 69 G HA3 0.053 4.013 3.960 -0.000 0.000 0.190 69 G C 0.034 174.820 174.900 -0.190 0.000 1.988 69 G CA 0.379 45.378 45.100 -0.168 0.000 0.859 69 G HN 0.281 nan 8.290 nan 0.000 0.631 70 T N 0.825 115.253 114.554 -0.210 0.000 3.390 70 T HA 0.565 4.915 4.350 -0.000 0.000 0.351 70 T C -2.501 172.015 174.700 -0.308 0.000 1.759 70 T CA -1.356 60.625 62.100 -0.198 0.000 1.561 70 T CB 1.370 70.171 68.868 -0.111 0.000 1.011 70 T HN 0.279 nan 8.240 nan 0.000 0.689 71 P HA 0.312 nan 4.420 nan 0.000 0.274 71 P C -0.324 176.800 177.300 -0.294 0.000 1.256 71 P CA -0.343 62.291 63.100 -0.776 0.000 0.795 71 P CB 0.917 32.122 31.700 -0.826 0.000 1.038 72 D N -0.334 120.018 120.400 -0.079 0.000 2.384 72 D HA 0.038 4.678 4.640 -0.000 0.000 0.244 72 D C 1.528 177.828 176.300 -0.001 0.000 1.251 72 D CA -0.113 53.930 54.000 0.072 0.000 0.961 72 D CB 0.541 41.496 40.800 0.258 0.000 1.116 72 D HN 0.258 nan 8.370 nan 0.000 0.484 73 S N -0.623 115.067 115.700 -0.018 0.000 2.382 73 S HA -0.043 4.426 4.470 -0.000 0.000 0.228 73 S C 0.936 175.459 174.600 -0.129 0.000 1.027 73 S CA 0.806 58.966 58.200 -0.067 0.000 0.991 73 S CB 0.069 63.232 63.200 -0.062 0.000 0.823 73 S HN 0.295 nan 8.310 nan 0.000 0.469 74 L N -0.513 120.557 121.223 -0.256 0.000 2.376 74 L HA 0.793 5.133 4.340 -0.000 0.000 0.258 74 L C -0.829 175.886 176.870 -0.258 0.000 1.013 74 L CA -0.868 53.698 54.840 -0.457 0.000 0.822 74 L CB 2.102 43.445 42.059 -1.194 0.000 1.388 74 L HN 0.089 nan 8.230 nan 0.000 0.413 75 A N -0.094 122.757 122.820 0.052 0.000 2.549 75 A HA 0.714 5.034 4.320 -0.000 0.000 0.297 75 A C -0.534 177.405 177.584 0.591 0.000 1.061 75 A CA -0.555 51.731 52.037 0.416 0.000 0.690 75 A CB 1.682 20.982 19.000 0.500 0.000 1.287 75 A HN 0.649 nan 8.150 nan 0.000 0.402 76 T N -0.240 114.597 114.554 0.471 0.000 2.870 76 T HA 0.462 4.812 4.350 -0.000 0.000 0.300 76 T C -0.068 174.820 174.700 0.314 0.000 0.989 76 T CA -0.116 62.096 62.100 0.186 0.000 1.139 76 T CB 0.579 69.244 68.868 -0.338 0.000 0.920 76 T HN 0.769 nan 8.240 nan 0.000 0.537 77 W N 3.606 124.848 121.300 -0.097 0.000 3.121 77 W HA 0.572 5.231 4.660 -0.000 0.000 0.415 77 W C -2.078 174.360 176.519 -0.134 0.000 1.059 77 W CA -1.648 55.608 57.345 -0.148 0.000 1.185 77 W CB 1.635 31.017 29.460 -0.129 0.000 1.478 77 W HN 0.718 nan 8.180 nan 0.000 0.615 78 F N 0.119 119.822 119.950 -0.413 0.000 2.686 78 F HA 0.792 5.319 4.527 -0.000 0.000 0.311 78 F C -0.281 175.446 175.800 -0.122 0.000 1.128 78 F CA -1.329 56.478 58.000 -0.322 0.000 0.946 78 F CB 0.103 38.839 39.000 -0.439 0.000 1.336 78 F HN 0.331 nan 8.300 nan 0.000 0.457 79 A N 0.777 123.708 122.820 0.186 0.000 2.346 79 A HA 0.809 5.129 4.320 -0.000 0.000 0.252 79 A C 0.676 178.397 177.584 0.227 0.000 1.089 79 A CA 0.502 52.641 52.037 0.171 0.000 0.797 79 A CB -0.450 18.629 19.000 0.131 0.000 1.047 79 A HN 2.473 nan 8.150 nan 0.000 0.494 80 G N -1.375 107.531 108.800 0.177 0.000 2.306 80 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.262 80 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.262 80 G C 0.440 175.441 174.900 0.168 0.000 1.263 80 G CA 0.375 45.585 45.100 0.183 0.000 1.088 80 G HN 1.370 nan 8.290 nan 0.000 0.489 81 Y N 1.177 121.507 120.300 0.049 0.000 2.114 81 Y HA -0.126 4.424 4.550 -0.000 0.000 0.282 81 Y C 3.237 179.101 175.900 -0.059 0.000 1.165 81 Y CA 2.835 60.934 58.100 -0.001 0.000 1.148 81 Y CB -0.063 38.393 38.460 -0.006 0.000 0.972 81 Y HN 0.481 nan 8.280 nan 0.000 0.504 82 R N -0.604 120.024 120.500 0.213 0.000 2.090 82 R HA -0.122 4.218 4.340 -0.000 0.000 0.228 82 R C 2.110 178.007 176.300 -0.671 0.000 1.110 82 R CA 1.172 57.154 56.100 -0.196 0.000 0.973 82 R CB -0.545 29.734 30.300 -0.035 0.000 0.869 82 R HN 0.351 nan 8.270 nan 0.000 0.440 83 L N 1.492 122.620 121.223 -0.157 0.000 1.990 83 L HA -0.262 4.078 4.340 -0.000 0.000 0.213 83 L C 1.927 178.702 176.870 -0.157 0.000 1.072 83 L CA 1.888 56.688 54.840 -0.067 0.000 0.755 83 L CB -0.426 41.721 42.059 0.147 0.000 0.889 83 L HN 0.173 nan 8.230 nan 0.000 0.432 84 Q N -1.756 117.967 119.800 -0.129 0.000 2.124 84 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 84 Q C 2.173 178.071 176.000 -0.170 0.000 0.977 84 Q CA 1.793 57.506 55.803 -0.150 0.000 0.850 84 Q CB -0.315 28.341 28.738 -0.138 0.000 0.901 84 Q HN 0.559 nan 8.270 nan 0.000 0.429 85 F N 0.466 120.200 119.950 -0.360 0.000 2.113 85 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 85 F C 1.607 177.321 175.800 -0.143 0.000 1.103 85 F CA 1.110 58.944 58.000 -0.276 0.000 1.248 85 F CB -0.141 38.714 39.000 -0.243 0.000 0.999 85 F HN -0.035 nan 8.300 nan 0.000 0.475 86 F N 0.755 120.646 119.950 -0.099 0.000 2.120 86 F HA -0.194 4.332 4.527 -0.000 0.000 0.300 86 F C 2.650 178.228 175.800 -0.370 0.000 1.095 86 F CA 0.880 58.729 58.000 -0.251 0.000 1.249 86 F CB -1.951 36.905 39.000 -0.239 0.000 0.995 86 F HN 0.075 nan 8.300 nan 0.000 0.480 87 A N -0.013 122.634 122.820 -0.287 0.000 1.902 87 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 87 A C 2.454 179.808 177.584 -0.384 0.000 1.181 87 A CA 1.754 53.425 52.037 -0.609 0.000 0.623 87 A CB -1.233 17.122 19.000 -1.074 0.000 0.818 87 A HN 0.296 nan 8.150 nan 0.000 0.443 88 A N -0.750 121.877 122.820 -0.321 0.000 2.015 88 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 88 A C 2.009 179.413 177.584 -0.300 0.000 1.163 88 A CA 1.430 53.304 52.037 -0.272 0.000 0.646 88 A CB -0.445 18.393 19.000 -0.270 0.000 0.806 88 A HN 0.663 nan 8.150 nan 0.000 0.448 89 Q N -1.602 117.972 119.800 -0.377 0.000 2.435 89 Q HA 0.184 4.523 4.340 -0.000 0.000 0.207 89 Q C 1.122 177.002 176.000 -0.199 0.000 0.956 89 Q CA 0.414 56.023 55.803 -0.322 0.000 0.917 89 Q CB 0.004 28.532 28.738 -0.349 0.000 0.997 89 Q HN 0.880 nan 8.270 nan 0.000 0.497 90 G N 0.876 109.569 108.800 -0.178 0.000 2.137 90 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.237 90 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.237 90 G C 0.506 175.337 174.900 -0.116 0.000 1.002 90 G CA 0.116 45.142 45.100 -0.122 0.000 0.702 90 G HN 0.348 nan 8.290 nan 0.000 0.515 91 L N -0.781 120.356 121.223 -0.143 0.000 2.558 91 L HA 0.388 4.727 4.340 -0.000 0.000 0.225 91 L C 1.157 177.951 176.870 -0.127 0.000 1.128 91 L CA 0.465 55.210 54.840 -0.158 0.000 0.868 91 L CB -0.049 41.873 42.059 -0.228 0.000 1.006 91 L HN 0.242 nan 8.230 nan 0.000 0.454 92 L N -1.182 119.995 121.223 -0.077 0.000 2.354 92 L HA 0.437 4.777 4.340 -0.000 0.000 0.269 92 L C -0.227 176.738 176.870 0.158 0.000 1.005 92 L CA -0.546 54.313 54.840 0.031 0.000 0.819 92 L CB 2.031 44.120 42.059 0.050 0.000 1.311 92 L HN -0.235 nan 8.230 nan 0.000 0.423 93 T N 2.627 117.281 114.554 0.167 0.000 2.806 93 T HA 0.342 4.691 4.350 -0.000 0.000 0.290 93 T C -2.436 172.366 174.700 0.170 0.000 0.966 93 T CA -1.056 61.127 62.100 0.138 0.000 1.060 93 T CB 1.135 70.040 68.868 0.061 0.000 0.927 93 T HN 0.315 nan 8.240 nan 0.000 0.485 94 P HA 0.325 nan 4.420 nan 0.000 0.278 94 P C -0.051 177.199 177.300 -0.084 0.000 1.238 94 P CA -0.458 62.470 63.100 -0.286 0.000 0.794 94 P CB 0.496 31.949 31.700 -0.412 0.000 0.955 95 I N -2.241 118.315 120.570 -0.022 0.000 3.176 95 I HA 0.311 4.481 4.170 -0.000 0.000 0.339 95 I C 0.169 176.420 176.117 0.223 0.000 1.505 95 I CA -0.407 60.971 61.300 0.130 0.000 0.969 95 I CB 0.217 38.342 38.000 0.209 0.000 1.636 95 I HN -0.069 nan 8.210 nan 0.000 0.523 96 D N 2.765 123.273 120.400 0.181 0.000 2.218 96 D HA -0.183 4.456 4.640 -0.000 0.000 0.204 96 D C 1.591 178.001 176.300 0.182 0.000 0.976 96 D CA 1.812 55.963 54.000 0.252 0.000 0.853 96 D CB 0.090 41.038 40.800 0.246 0.000 0.939 96 D HN 0.674 nan 8.370 nan 0.000 0.481 97 D N 0.683 121.158 120.400 0.124 0.000 2.117 97 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 97 D C 2.121 178.460 176.300 0.066 0.000 0.982 97 D CA 0.530 54.581 54.000 0.084 0.000 0.828 97 D CB -0.816 40.019 40.800 0.058 0.000 0.967 97 D HN 0.111 nan 8.370 nan 0.000 0.464 98 V N -0.404 119.551 119.914 0.068 0.000 2.332 98 V HA -0.222 3.897 4.120 -0.000 0.000 0.248 98 V C 2.129 178.165 176.094 -0.097 0.000 1.055 98 V CA 1.684 63.979 62.300 -0.007 0.000 1.038 98 V CB -0.846 30.978 31.823 0.002 0.000 0.651 98 V HN 0.235 nan 8.190 nan 0.000 0.450 99 W N 0.078 121.279 121.300 -0.165 0.000 2.678 99 W HA 0.006 4.665 4.660 -0.000 0.000 0.256 99 W C 2.122 178.541 176.519 -0.167 0.000 1.280 99 W CA 0.705 57.862 57.345 -0.314 0.000 1.345 99 W CB -0.300 28.616 29.460 -0.906 0.000 1.118 99 W HN 0.266 nan 8.180 nan 0.000 0.629 100 D N 0.027 120.485 120.400 0.098 0.000 2.149 100 D HA -0.203 4.437 4.640 -0.000 0.000 0.198 100 D C 1.894 178.214 176.300 0.034 0.000 0.990 100 D CA 1.435 55.480 54.000 0.076 0.000 0.839 100 D CB -0.176 40.664 40.800 0.068 0.000 0.948 100 D HN 0.223 nan 8.370 nan 0.000 0.460 101 K N 0.439 120.834 120.400 -0.009 0.000 2.128 101 K HA 0.019 4.338 4.320 -0.000 0.000 0.202 101 K C 2.105 178.668 176.600 -0.061 0.000 1.050 101 K CA 0.494 56.764 56.287 -0.030 0.000 0.966 101 K CB 0.143 32.622 32.500 -0.035 0.000 0.759 101 K HN 0.219 nan 8.250 nan 0.000 0.454 102 I N -3.074 117.412 120.570 -0.140 0.000 3.860 102 I HA 0.287 4.457 4.170 -0.000 0.000 0.319 102 I C 1.787 177.868 176.117 -0.061 0.000 1.279 102 I CA 0.299 61.504 61.300 -0.158 0.000 1.220 102 I CB 0.028 37.859 38.000 -0.283 0.000 1.027 102 I HN 0.041 nan 8.210 nan 0.000 0.428 103 G N 2.004 110.815 108.800 0.018 0.000 2.469 103 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 103 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 103 G C 1.567 176.614 174.900 0.246 0.000 1.136 103 G CA 0.892 46.156 45.100 0.273 0.000 0.759 103 G HN 0.550 nan 8.290 nan 0.000 0.562 104 G N -0.497 108.368 108.800 0.108 0.000 2.559 104 G HA2 0.037 3.997 3.960 -0.000 0.000 0.216 104 G HA3 0.037 3.997 3.960 -0.000 0.000 0.216 104 G C 1.542 176.437 174.900 -0.009 0.000 1.126 104 G CA 1.405 46.542 45.100 0.061 0.000 0.778 104 G HN 0.405 nan 8.290 nan 0.000 0.543 105 T N 0.157 114.651 114.554 -0.101 0.000 3.081 105 T HA 0.302 4.652 4.350 -0.000 0.000 0.255 105 T C -0.072 174.287 174.700 -0.569 0.000 1.113 105 T CA 0.194 62.043 62.100 -0.418 0.000 1.082 105 T CB 0.015 68.460 68.868 -0.705 0.000 0.939 105 T HN 0.134 nan 8.240 nan 0.000 0.506 106 F N 2.197 122.207 119.950 0.100 0.000 2.577 106 F HA 0.493 5.019 4.527 -0.000 0.000 0.318 106 F C 0.375 176.285 175.800 0.182 0.000 1.065 106 F CA -1.896 56.206 58.000 0.170 0.000 0.929 106 F CB 1.149 40.318 39.000 0.283 0.000 1.237 106 F HN -0.095 nan 8.300 nan 0.000 0.468 107 N N -0.299 118.609 118.700 0.347 0.000 2.405 107 N HA 0.121 4.860 4.740 -0.000 0.000 0.269 107 N C 0.254 175.901 175.510 0.229 0.000 1.249 107 N CA -0.353 52.837 53.050 0.233 0.000 0.974 107 N CB 0.274 38.859 38.487 0.164 0.000 1.204 107 N HN 0.475 nan 8.380 nan 0.000 0.565 108 D N -0.607 119.884 120.400 0.152 0.000 2.178 108 D HA -0.071 4.568 4.640 -0.000 0.000 0.201 108 D C 1.661 178.012 176.300 0.086 0.000 0.980 108 D CA 1.745 55.812 54.000 0.112 0.000 0.842 108 D CB -0.577 40.266 40.800 0.072 0.000 0.948 108 D HN 0.687 nan 8.370 nan 0.000 0.472 109 A N 0.927 123.800 122.820 0.088 0.000 1.898 109 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 109 A C 2.315 179.950 177.584 0.086 0.000 1.181 109 A CA 2.050 54.121 52.037 0.057 0.000 0.620 109 A CB -0.704 18.332 19.000 0.059 0.000 0.819 109 A HN 0.226 nan 8.150 nan 0.000 0.442 110 A N -0.092 122.827 122.820 0.165 0.000 1.933 110 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 110 A C 2.102 179.785 177.584 0.164 0.000 1.175 110 A CA 1.846 54.009 52.037 0.210 0.000 0.628 110 A CB -0.426 18.799 19.000 0.374 0.000 0.814 110 A HN 0.557 nan 8.150 nan 0.000 0.444 111 K N -0.161 120.333 120.400 0.156 0.000 2.057 111 K HA -0.080 4.239 4.320 -0.000 0.000 0.207 111 K C 2.387 178.915 176.600 -0.120 0.000 1.049 111 K CA 1.549 57.837 56.287 0.003 0.000 0.931 111 K CB -0.227 32.334 32.500 0.102 0.000 0.714 111 K HN 0.416 nan 8.250 nan 0.000 0.440 112 S N 1.659 117.321 115.700 -0.063 0.000 2.356 112 S HA -0.123 4.347 4.470 -0.000 0.000 0.223 112 S C 1.905 176.471 174.600 -0.056 0.000 1.032 112 S CA 1.502 59.648 58.200 -0.089 0.000 1.005 112 S CB -0.321 62.843 63.200 -0.060 0.000 0.867 112 S HN 0.299 nan 8.310 nan 0.000 0.449 113 L N 0.387 121.608 121.223 -0.002 0.000 2.456 113 L HA 0.196 4.536 4.340 -0.000 0.000 0.224 113 L C 1.526 178.424 176.870 0.046 0.000 1.148 113 L CA 1.250 56.116 54.840 0.044 0.000 0.825 113 L CB -0.668 41.434 42.059 0.072 0.000 0.937 113 L HN -0.015 nan 8.230 nan 0.000 0.450 114 S N -1.391 114.308 115.700 -0.002 0.000 2.556 114 S HA 0.214 4.684 4.470 -0.000 0.000 0.216 114 S C 0.632 175.215 174.600 -0.028 0.000 0.970 114 S CA -0.091 58.130 58.200 0.035 0.000 0.912 114 S CB 0.004 63.235 63.200 0.051 0.000 0.790 114 S HN 0.422 nan 8.310 nan 0.000 0.504 115 K N 1.147 121.454 120.400 -0.155 0.000 2.118 115 K HA 0.563 4.883 4.320 -0.000 0.000 0.254 115 K C 0.589 177.206 176.600 0.027 0.000 0.961 115 K CA -0.525 55.634 56.287 -0.214 0.000 0.876 115 K CB 1.214 33.443 32.500 -0.452 0.000 1.077 115 K HN 0.189 nan 8.250 nan 0.000 0.440 116 G N 0.608 109.531 108.800 0.206 0.000 2.588 116 G HA2 0.182 4.141 3.960 -0.000 0.000 0.281 116 G HA3 0.182 4.141 3.960 -0.000 0.000 0.281 116 G C 0.701 175.619 174.900 0.029 0.000 1.236 116 G CA -0.599 44.585 45.100 0.140 0.000 0.969 116 G HN 0.541 nan 8.290 nan 0.000 0.504 117 L N -0.023 121.193 121.223 -0.011 0.000 2.456 117 L HA 0.017 4.357 4.340 -0.000 0.000 0.224 117 L C 1.884 178.740 176.870 -0.023 0.000 1.148 117 L CA 1.044 55.862 54.840 -0.035 0.000 0.825 117 L CB -0.208 41.818 42.059 -0.056 0.000 0.937 117 L HN 0.640 nan 8.230 nan 0.000 0.450 118 D N -1.062 119.356 120.400 0.030 0.000 2.339 118 D HA 0.067 4.706 4.640 -0.000 0.000 0.217 118 D C 1.576 177.826 176.300 -0.083 0.000 1.050 118 D CA 0.705 54.728 54.000 0.039 0.000 0.856 118 D CB 0.218 41.131 40.800 0.189 0.000 0.922 118 D HN 0.183 nan 8.370 nan 0.000 0.518 119 G N -0.264 108.451 108.800 -0.142 0.000 2.195 119 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.246 119 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.246 119 G C 0.122 174.736 174.900 -0.476 0.000 0.984 119 G CA 0.017 44.928 45.100 -0.315 0.000 0.633 119 G HN 0.533 nan 8.290 nan 0.000 0.525 120 H N -0.496 118.454 119.070 -0.200 0.000 2.505 120 H HA 0.454 5.009 4.556 -0.000 0.000 0.351 120 H C 0.063 175.064 175.328 -0.544 0.000 1.151 120 H CA -0.247 55.594 56.048 -0.345 0.000 1.339 120 H CB 0.538 30.089 29.762 -0.351 0.000 1.483 120 H HN 0.204 nan 8.280 nan 0.000 0.558 121 Y N 1.011 121.091 120.300 -0.366 0.000 2.359 121 Y HA -0.035 4.515 4.550 -0.000 0.000 0.330 121 Y C 0.360 175.959 175.900 -0.501 0.000 1.143 121 Y CA 0.362 58.200 58.100 -0.437 0.000 1.318 121 Y CB 0.394 38.501 38.460 -0.588 0.000 1.234 121 Y HN 0.573 nan 8.280 nan 0.000 0.522 122 Y N 0.837 121.239 120.300 0.170 0.000 2.437 122 Y HA 0.292 4.842 4.550 -0.000 0.000 0.266 122 Y C -0.479 175.563 175.900 0.237 0.000 1.077 122 Y CA -0.447 57.760 58.100 0.179 0.000 1.235 122 Y CB 0.753 39.282 38.460 0.114 0.000 1.303 122 Y HN 0.411 nan 8.280 nan 0.000 0.536 123 L N 0.398 121.859 121.223 0.397 0.000 2.346 123 L HA 0.768 5.108 4.340 -0.000 0.000 0.274 123 L C -1.094 176.069 176.870 0.489 0.000 1.007 123 L CA -0.845 54.222 54.840 0.378 0.000 0.818 123 L CB 1.796 44.025 42.059 0.284 0.000 1.284 123 L HN -0.252 nan 8.230 nan 0.000 0.424 124 V N 6.190 126.350 119.914 0.411 0.000 2.334 124 V HA 0.479 4.599 4.120 -0.000 0.000 0.281 124 V C -2.103 174.130 176.094 0.231 0.000 1.016 124 V CA -1.386 61.105 62.300 0.318 0.000 0.832 124 V CB 1.135 33.101 31.823 0.238 0.000 0.999 124 V HN 0.687 nan 8.190 nan 0.000 0.439 125 P HA 0.279 nan 4.420 nan 0.000 0.276 125 P C 0.030 177.380 177.300 0.082 0.000 1.244 125 P CA -0.240 62.875 63.100 0.025 0.000 0.801 125 P CB 2.411 34.120 31.700 0.014 0.000 1.006 126 L N 1.498 122.729 121.223 0.013 0.000 2.641 126 L HA 0.331 4.671 4.340 -0.000 0.000 0.207 126 L C -0.199 176.814 176.870 0.238 0.000 1.049 126 L CA 0.907 55.843 54.840 0.161 0.000 0.866 126 L CB -0.002 42.161 42.059 0.173 0.000 1.264 126 L HN 0.526 nan 8.230 nan 0.000 0.483 127 Y N -1.282 119.119 120.300 0.169 0.000 2.656 127 Y HA 0.660 5.210 4.550 -0.000 0.000 0.334 127 Y C -1.147 174.865 175.900 0.186 0.000 1.179 127 Y CA -1.636 56.585 58.100 0.201 0.000 1.050 127 Y CB 0.310 38.909 38.460 0.232 0.000 1.308 127 Y HN 0.174 nan 8.280 nan 0.000 0.456 128 N N -0.163 118.792 118.700 0.426 0.000 3.243 128 N HA 0.657 5.396 4.740 -0.000 0.000 0.280 128 N C -1.922 173.822 175.510 0.391 0.000 1.545 128 N CA -0.854 52.401 53.050 0.341 0.000 0.854 128 N CB 1.945 40.513 38.487 0.134 0.000 1.612 128 N HN 1.032 nan 8.380 nan 0.000 0.577 129 Y N -4.377 116.030 120.300 0.177 0.000 2.609 129 Y HA 0.835 5.385 4.550 -0.000 0.000 0.336 129 Y C -3.317 172.638 175.900 0.092 0.000 1.129 129 Y CA -1.994 56.176 58.100 0.117 0.000 1.040 129 Y CB 1.829 40.348 38.460 0.099 0.000 1.310 129 Y HN 0.488 nan 8.280 nan 0.000 0.460 130 P HA 0.247 nan 4.420 nan 0.000 0.292 130 P C -1.785 175.452 177.300 -0.105 0.000 1.300 130 P CA -0.293 62.755 63.100 -0.086 0.000 0.900 130 P CB 1.628 33.222 31.700 -0.178 0.000 1.139 131 W N 2.769 123.917 121.300 -0.254 0.000 2.283 131 W HA 0.436 5.095 4.660 -0.001 0.000 0.317 131 W C -0.082 176.227 176.519 -0.351 0.000 1.042 131 W CA 0.195 57.331 57.345 -0.349 0.000 1.348 131 W CB 0.967 30.266 29.460 -0.268 0.000 1.216 131 W HN 0.176 nan 8.180 nan 0.000 0.404 132 V N 0.485 120.153 119.914 -0.410 0.000 3.165 132 V HA 0.691 4.811 4.120 -0.000 0.000 0.309 132 V C -0.848 175.108 176.094 -0.230 0.000 1.267 132 V CA -1.469 60.693 62.300 -0.231 0.000 1.067 132 V CB 1.513 32.974 31.823 -0.604 0.000 1.082 132 V HN -0.093 nan 8.190 nan 0.000 0.451 133 V N 1.557 121.367 119.914 -0.173 0.000 2.348 133 V HA 0.470 4.590 4.120 -0.000 0.000 0.270 133 V C -0.412 175.372 176.094 -0.516 0.000 1.037 133 V CA 0.019 62.168 62.300 -0.251 0.000 0.872 133 V CB 0.221 31.713 31.823 -0.552 0.000 1.002 133 V HN 0.636 nan 8.190 nan 0.000 0.464 134 F N 5.377 125.275 119.950 -0.087 0.000 2.371 134 F HA 0.678 5.205 4.527 -0.000 0.000 0.329 134 F C 0.144 175.998 175.800 0.090 0.000 1.107 134 F CA -0.067 57.909 58.000 -0.040 0.000 1.137 134 F CB 1.054 39.980 39.000 -0.124 0.000 1.214 134 F HN 0.624 nan 8.300 nan 0.000 0.536 135 Y N -0.840 119.490 120.300 0.051 0.000 2.689 135 Y HA 0.471 5.021 4.550 -0.000 0.000 0.333 135 Y C -1.629 174.282 175.900 0.018 0.000 1.208 135 Y CA -1.774 56.335 58.100 0.015 0.000 1.055 135 Y CB 0.822 39.116 38.460 -0.278 0.000 1.304 135 Y HN 0.397 nan 8.280 nan 0.000 0.455 136 N N 2.237 121.069 118.700 0.220 0.000 2.422 136 N HA 0.230 4.970 4.740 -0.000 0.000 0.266 136 N C 0.060 175.694 175.510 0.206 0.000 1.007 136 N CA -0.471 52.673 53.050 0.156 0.000 0.941 136 N CB 2.031 40.679 38.487 0.268 0.000 1.115 136 N HN 0.743 nan 8.380 nan 0.000 0.492 137 K N 0.714 121.127 120.400 0.023 0.000 2.063 137 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 137 K C 1.884 178.624 176.600 0.233 0.000 1.048 137 K CA 1.624 57.995 56.287 0.140 0.000 0.928 137 K CB 0.006 32.523 32.500 0.028 0.000 0.713 137 K HN 0.548 nan 8.250 nan 0.000 0.442 138 S N 0.677 116.481 115.700 0.172 0.000 2.399 138 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 138 S C 2.150 176.849 174.600 0.165 0.000 1.022 138 S CA 1.113 59.399 58.200 0.144 0.000 0.983 138 S CB -0.561 62.703 63.200 0.106 0.000 0.803 138 S HN 0.028 nan 8.310 nan 0.000 0.480 139 V N 0.794 120.857 119.914 0.249 0.000 2.307 139 V HA -0.060 4.060 4.120 -0.000 0.000 0.245 139 V C 2.298 178.529 176.094 0.229 0.000 1.045 139 V CA 1.703 64.153 62.300 0.251 0.000 1.024 139 V CB -1.064 30.986 31.823 0.378 0.000 0.651 139 V HN 0.395 nan 8.190 nan 0.000 0.449 140 F N 0.535 120.584 119.950 0.165 0.000 2.161 140 F HA -0.201 4.326 4.527 -0.000 0.000 0.300 140 F C 2.568 178.356 175.800 -0.019 0.000 1.089 140 F CA 1.925 59.997 58.000 0.120 0.000 1.282 140 F CB -0.763 38.381 39.000 0.239 0.000 1.010 140 F HN 0.201 nan 8.300 nan 0.000 0.485 141 Q N -0.099 119.827 119.800 0.211 0.000 2.046 141 Q HA -0.154 4.186 4.340 -0.000 0.000 0.200 141 Q C 2.443 178.436 176.000 -0.012 0.000 0.975 141 Q CA 2.284 58.141 55.803 0.089 0.000 0.836 141 Q CB -0.768 28.030 28.738 0.100 0.000 0.896 141 Q HN 0.202 nan 8.270 nan 0.000 0.428 142 S N -0.853 114.831 115.700 -0.026 0.000 2.383 142 S HA -0.060 4.410 4.470 -0.000 0.000 0.227 142 S C 1.442 175.942 174.600 -0.166 0.000 1.026 142 S CA 1.105 59.264 58.200 -0.069 0.000 0.981 142 S CB -0.071 63.108 63.200 -0.034 0.000 0.818 142 S HN 0.335 nan 8.310 nan 0.000 0.472 143 K N 0.039 120.233 120.400 -0.343 0.000 2.379 143 K HA 0.245 4.565 4.320 -0.000 0.000 0.194 143 K C 1.166 177.432 176.600 -0.557 0.000 1.031 143 K CA 0.741 56.693 56.287 -0.560 0.000 1.037 143 K CB -0.037 31.800 32.500 -1.106 0.000 0.824 143 K HN 0.475 nan 8.250 nan 0.000 0.516 144 G N 2.055 110.603 108.800 -0.420 0.000 2.248 144 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.252 144 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.252 144 G C -0.727 174.081 174.900 -0.154 0.000 1.085 144 G CA -0.337 44.632 45.100 -0.220 0.000 0.845 144 G HN 0.078 nan 8.290 nan 0.000 0.494 145 Y N -0.147 119.998 120.300 -0.259 0.000 2.334 145 Y HA 0.719 5.269 4.550 -0.000 0.000 0.328 145 Y C 0.665 176.378 175.900 -0.312 0.000 1.130 145 Y CA -1.880 55.926 58.100 -0.489 0.000 1.163 145 Y CB 1.259 39.014 38.460 -1.174 0.000 1.207 145 Y HN 0.250 nan 8.280 nan 0.000 0.471 146 E N 0.245 120.382 120.200 -0.105 0.000 2.222 146 E HA 0.496 4.846 4.350 -0.000 0.000 0.267 146 E C -1.042 175.511 176.600 -0.078 0.000 0.963 146 E CA -0.944 55.435 56.400 -0.034 0.000 0.837 146 E CB 1.531 31.192 29.700 -0.065 0.000 1.183 146 E HN 0.301 nan 8.360 nan 0.000 0.403 147 V N 4.283 124.151 119.914 -0.077 0.000 2.540 147 V HA 0.136 4.256 4.120 -0.000 0.000 0.297 147 V C -1.860 173.992 176.094 -0.404 0.000 1.024 147 V CA -0.816 61.267 62.300 -0.361 0.000 1.105 147 V CB 0.085 31.742 31.823 -0.277 0.000 0.938 147 V HN 0.574 nan 8.190 nan 0.000 0.482 148 P HA 0.373 nan 4.420 nan 0.000 0.293 148 P C -0.043 177.090 177.300 -0.278 0.000 1.300 148 P CA -0.463 62.433 63.100 -0.340 0.000 0.792 148 P CB 1.933 33.484 31.700 -0.249 0.000 0.925 149 A N 3.081 125.810 122.820 -0.151 0.000 2.115 149 A HA 0.194 4.514 4.320 -0.000 0.000 0.211 149 A C 1.050 178.615 177.584 -0.032 0.000 1.169 149 A CA 0.700 52.689 52.037 -0.080 0.000 0.787 149 A CB -0.231 18.739 19.000 -0.051 0.000 0.858 149 A HN 0.650 nan 8.150 nan 0.000 0.474 150 S N -3.195 112.491 115.700 -0.024 0.000 2.671 150 S HA 0.379 4.849 4.470 -0.000 0.000 0.299 150 S C 0.548 175.204 174.600 0.093 0.000 1.116 150 S CA -0.504 57.723 58.200 0.044 0.000 0.912 150 S CB 0.582 63.808 63.200 0.044 0.000 1.130 150 S HN 0.417 nan 8.310 nan 0.000 0.501 151 W N 1.350 122.625 121.300 -0.042 0.000 2.358 151 W HA -0.140 4.519 4.660 -0.001 0.000 0.303 151 W C 1.735 178.275 176.519 0.036 0.000 1.208 151 W CA 2.195 59.536 57.345 -0.006 0.000 1.274 151 W CB -0.253 29.210 29.460 0.006 0.000 1.138 151 W HN 1.078 nan 8.180 nan 0.000 0.515 152 E N 0.450 120.731 120.200 0.135 0.000 2.085 152 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 152 E C 2.216 178.753 176.600 -0.105 0.000 0.994 152 E CA 1.895 58.301 56.400 0.009 0.000 0.801 152 E CB -0.373 29.357 29.700 0.049 0.000 0.743 152 E HN 0.158 nan 8.360 nan 0.000 0.453 153 A N -0.013 122.754 122.820 -0.088 0.000 2.014 153 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 153 A C 1.871 179.325 177.584 -0.216 0.000 1.163 153 A CA 0.716 52.667 52.037 -0.143 0.000 0.652 153 A CB -0.617 18.313 19.000 -0.117 0.000 0.808 153 A HN 0.483 nan 8.150 nan 0.000 0.449 154 F N 0.955 120.664 119.950 -0.403 0.000 2.084 154 F HA -0.126 4.401 4.527 -0.000 0.000 0.296 154 F C 1.946 177.355 175.800 -0.652 0.000 1.111 154 F CA 1.377 59.059 58.000 -0.529 0.000 1.224 154 F CB -0.088 38.538 39.000 -0.624 0.000 0.991 154 F HN 0.126 nan 8.300 nan 0.000 0.471 155 I N 0.894 121.038 120.570 -0.710 0.000 2.226 155 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 155 I C 2.744 178.457 176.117 -0.674 0.000 1.100 155 I CA 1.475 62.264 61.300 -0.852 0.000 1.374 155 I CB -2.231 35.414 38.000 -0.591 0.000 1.057 155 I HN 0.245 nan 8.210 nan 0.000 0.413 156 A N 0.762 123.317 122.820 -0.442 0.000 1.908 156 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 156 A C 2.336 179.680 177.584 -0.400 0.000 1.181 156 A CA 1.620 53.457 52.037 -0.333 0.000 0.627 156 A CB -0.876 17.991 19.000 -0.223 0.000 0.818 156 A HN 0.396 nan 8.150 nan 0.000 0.445 157 L N -0.440 120.484 121.223 -0.500 0.000 2.072 157 L HA 0.053 4.393 4.340 -0.000 0.000 0.205 157 L C 2.607 179.072 176.870 -0.675 0.000 1.079 157 L CA 2.072 56.564 54.840 -0.579 0.000 0.752 157 L CB -0.768 40.928 42.059 -0.605 0.000 0.906 157 L HN 0.312 nan 8.230 nan 0.000 0.436 158 A N -0.315 122.013 122.820 -0.820 0.000 1.933 158 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 158 A C 2.416 179.707 177.584 -0.489 0.000 1.175 158 A CA 1.733 53.303 52.037 -0.777 0.000 0.628 158 A CB -0.515 17.743 19.000 -1.236 0.000 0.814 158 A HN 0.518 nan 8.150 nan 0.000 0.444 159 R N -0.681 119.543 120.500 -0.460 0.000 2.115 159 R HA -0.052 4.288 4.340 -0.000 0.000 0.226 159 R C 2.303 178.511 176.300 -0.153 0.000 1.100 159 R CA 1.350 57.336 56.100 -0.191 0.000 0.980 159 R CB -0.218 29.998 30.300 -0.139 0.000 0.875 159 R HN 0.575 nan 8.270 nan 0.000 0.445 160 K N 0.961 121.229 120.400 -0.220 0.000 2.057 160 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 160 K C 2.058 178.585 176.600 -0.121 0.000 1.049 160 K CA 1.345 57.544 56.287 -0.148 0.000 0.931 160 K CB 0.041 32.442 32.500 -0.165 0.000 0.714 160 K HN 0.065 nan 8.250 nan 0.000 0.440 161 M N 0.589 120.025 119.600 -0.274 0.000 2.108 161 M HA -0.233 4.246 4.480 -0.000 0.000 0.261 161 M C 2.238 178.518 176.300 -0.033 0.000 1.066 161 M CA 1.769 56.967 55.300 -0.170 0.000 1.107 161 M CB -0.211 32.218 32.600 -0.284 0.000 1.356 161 M HN 0.211 nan 8.290 nan 0.000 0.406 162 Q N -0.253 119.522 119.800 -0.042 0.000 2.084 162 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 162 Q C 2.241 178.251 176.000 0.017 0.000 0.978 162 Q CA 2.012 57.822 55.803 0.012 0.000 0.844 162 Q CB -0.285 28.477 28.738 0.039 0.000 0.898 162 Q HN 0.636 nan 8.270 nan 0.000 0.426 163 S N 0.726 116.428 115.700 0.004 0.000 2.419 163 S HA -0.151 4.319 4.470 -0.000 0.000 0.233 163 S C 1.001 175.617 174.600 0.027 0.000 1.016 163 S CA 1.396 59.603 58.200 0.012 0.000 0.974 163 S CB -0.075 63.126 63.200 0.002 0.000 0.786 163 S HN 0.229 nan 8.310 nan 0.000 0.492 164 D N 1.061 121.488 120.400 0.045 0.000 2.328 164 D HA 0.293 4.933 4.640 -0.000 0.000 0.221 164 D C 1.396 177.732 176.300 0.061 0.000 1.072 164 D CA 0.740 54.779 54.000 0.066 0.000 0.850 164 D CB -0.024 40.853 40.800 0.129 0.000 0.922 164 D HN 0.611 nan 8.370 nan 0.000 0.516 165 G N 0.471 109.300 108.800 0.050 0.000 2.136 165 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.242 165 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.242 165 G C -0.078 174.859 174.900 0.061 0.000 0.989 165 G CA -0.180 44.949 45.100 0.049 0.000 0.682 165 G HN 0.212 nan 8.290 nan 0.000 0.522 166 L N 0.458 121.723 121.223 0.070 0.000 2.334 166 L HA 0.640 4.980 4.340 -0.000 0.000 0.275 166 L C 0.886 177.800 176.870 0.073 0.000 1.036 166 L CA -0.967 53.924 54.840 0.084 0.000 0.807 166 L CB 1.866 43.989 42.059 0.107 0.000 1.231 166 L HN -0.021 nan 8.230 nan 0.000 0.438 167 V N 5.859 125.828 119.914 0.091 0.000 2.479 167 V HA 0.086 4.206 4.120 -0.000 0.000 0.281 167 V C -1.473 174.684 176.094 0.104 0.000 1.031 167 V CA -0.722 61.640 62.300 0.103 0.000 1.038 167 V CB 0.862 32.760 31.823 0.125 0.000 0.981 167 V HN 0.741 nan 8.190 nan 0.000 0.478 168 P HA -0.049 nan 4.420 nan 0.000 0.213 168 P C 0.088 177.458 177.300 0.117 0.000 1.170 168 P CA 1.049 64.165 63.100 0.027 0.000 0.898 168 P CB 0.242 31.922 31.700 -0.034 0.000 0.787 169 L N -1.006 120.323 121.223 0.177 0.000 2.316 169 L HA 0.484 4.823 4.340 -0.000 0.000 0.280 169 L C 0.047 177.097 176.870 0.299 0.000 1.006 169 L CA -1.242 53.754 54.840 0.259 0.000 0.836 169 L CB 1.276 43.509 42.059 0.290 0.000 1.221 169 L HN -0.108 nan 8.230 nan 0.000 0.418 170 A N 3.483 126.483 122.820 0.300 0.000 2.540 170 A HA 0.362 4.682 4.320 -0.000 0.000 0.239 170 A C -0.861 176.990 177.584 0.445 0.000 1.061 170 A CA 0.601 52.823 52.037 0.309 0.000 0.758 170 A CB 0.014 19.168 19.000 0.256 0.000 0.991 170 A HN 0.513 nan 8.150 nan 0.000 0.502 171 F N 0.996 121.071 119.950 0.208 0.000 2.615 171 F HA 0.604 5.130 4.527 -0.001 0.000 0.312 171 F C -0.350 175.566 175.800 0.193 0.000 1.119 171 F CA -0.210 57.933 58.000 0.237 0.000 0.979 171 F CB 1.642 40.809 39.000 0.278 0.000 1.266 171 F HN 0.966 nan 8.300 nan 0.000 0.444 172 A N 3.819 126.370 122.820 -0.449 0.000 2.547 172 A HA 0.612 4.932 4.320 -0.000 0.000 0.297 172 A C -1.318 175.981 177.584 -0.475 0.000 1.056 172 A CA -0.333 51.496 52.037 -0.347 0.000 0.688 172 A CB 1.656 20.610 19.000 -0.076 0.000 1.282 172 A HN 0.674 nan 8.150 nan 0.000 0.400 173 D N 0.429 120.630 120.400 -0.332 0.000 2.615 173 D HA 0.084 4.724 4.640 -0.000 0.000 0.274 173 D C 1.012 177.232 176.300 -0.133 0.000 1.512 173 D CA 0.042 53.902 54.000 -0.235 0.000 0.803 173 D CB 0.294 40.981 40.800 -0.189 0.000 1.182 173 D HN 0.534 nan 8.370 nan 0.000 0.473 174 K N 0.319 120.650 120.400 -0.115 0.000 2.211 174 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 174 K C 0.511 177.078 176.600 -0.055 0.000 1.047 174 K CA 1.364 57.611 56.287 -0.067 0.000 0.935 174 K CB 0.192 32.657 32.500 -0.058 0.000 0.728 174 K HN 0.169 nan 8.250 nan 0.000 0.452 175 D N -1.180 119.155 120.400 -0.109 0.000 2.355 175 D HA 0.006 4.646 4.640 -0.000 0.000 0.218 175 D C 1.308 177.533 176.300 -0.124 0.000 1.004 175 D CA 0.995 54.933 54.000 -0.105 0.000 0.880 175 D CB 0.647 41.330 40.800 -0.196 0.000 0.911 175 D HN 0.526 nan 8.370 nan 0.000 0.528 176 G N 1.495 110.227 108.800 -0.114 0.000 2.708 176 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.229 176 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.229 176 G C 1.173 176.137 174.900 0.107 0.000 1.236 176 G CA 0.394 45.508 45.100 0.023 0.000 0.749 176 G HN 0.411 nan 8.290 nan 0.000 0.515 177 W N 0.704 122.138 121.300 0.224 0.000 2.518 177 W HA 0.254 4.914 4.660 -0.000 0.000 0.273 177 W C -0.872 175.918 176.519 0.451 0.000 1.247 177 W CA 1.332 58.870 57.345 0.323 0.000 1.288 177 W CB -1.667 27.982 29.460 0.314 0.000 1.107 177 W HN 0.384 nan 8.180 nan 0.000 0.586 178 P HA -0.100 nan 4.420 nan 0.000 0.217 178 P C 2.071 179.694 177.300 0.538 0.000 1.150 178 P CA 3.381 66.594 63.100 0.189 0.000 0.832 178 P CB -0.307 31.216 31.700 -0.295 0.000 0.787 179 A N -0.871 122.210 122.820 0.435 0.000 2.119 179 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 179 A C 2.031 179.985 177.584 0.616 0.000 1.153 179 A CA 0.815 53.254 52.037 0.671 0.000 0.692 179 A CB -1.462 17.959 19.000 0.703 0.000 0.799 179 A HN 0.125 nan 8.150 nan 0.000 0.458 180 L N -0.779 120.719 121.223 0.458 0.000 2.131 180 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 180 L C 2.732 179.665 176.870 0.106 0.000 1.092 180 L CA 1.056 56.034 54.840 0.231 0.000 0.759 180 L CB -0.890 41.164 42.059 -0.008 0.000 0.903 180 L HN 0.464 nan 8.230 nan 0.000 0.435 181 G N -0.583 108.375 108.800 0.263 0.000 2.432 181 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.219 181 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.219 181 G C 1.603 176.675 174.900 0.285 0.000 1.135 181 G CA 1.280 46.498 45.100 0.197 0.000 0.767 181 G HN 0.277 nan 8.290 nan 0.000 0.550 182 T N 0.352 115.048 114.554 0.235 0.000 2.857 182 T HA -0.038 4.312 4.350 -0.000 0.000 0.266 182 T C 1.880 176.210 174.700 -0.617 0.000 1.048 182 T CA 0.808 62.716 62.100 -0.321 0.000 1.139 182 T CB -0.225 68.365 68.868 -0.465 0.000 0.874 182 T HN 0.267 nan 8.240 nan 0.000 0.455 183 F N 2.481 122.186 119.950 -0.408 0.000 2.134 183 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 183 F C 1.889 177.505 175.800 -0.307 0.000 1.097 183 F CA 1.362 59.185 58.000 -0.295 0.000 1.264 183 F CB -0.236 38.792 39.000 0.048 0.000 1.001 183 F HN 0.042 nan 8.300 nan 0.000 0.479 184 D N 0.407 120.734 120.400 -0.121 0.000 2.097 184 D HA -0.193 4.446 4.640 -0.000 0.000 0.195 184 D C 2.221 178.190 176.300 -0.552 0.000 0.989 184 D CA 1.582 55.387 54.000 -0.325 0.000 0.827 184 D CB -0.558 40.066 40.800 -0.293 0.000 0.966 184 D HN 0.347 nan 8.370 nan 0.000 0.456 185 I N 0.627 120.900 120.570 -0.494 0.000 2.315 185 I HA -0.136 4.034 4.170 -0.000 0.000 0.248 185 I C 2.143 177.818 176.117 -0.737 0.000 1.117 185 I CA 0.793 61.737 61.300 -0.593 0.000 1.404 185 I CB -0.157 37.376 38.000 -0.779 0.000 1.071 185 I HN -0.043 nan 8.210 nan 0.000 0.419 186 L N 0.022 120.744 121.223 -0.834 0.000 2.046 186 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 186 L C 2.271 178.771 176.870 -0.616 0.000 1.077 186 L CA 1.431 55.836 54.840 -0.727 0.000 0.747 186 L CB -0.836 40.775 42.059 -0.746 0.000 0.896 186 L HN 0.305 nan 8.230 nan 0.000 0.432 187 N N 0.366 118.638 118.700 -0.712 0.000 2.188 187 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 187 N C 1.864 177.117 175.510 -0.427 0.000 1.018 187 N CA 1.211 53.922 53.050 -0.565 0.000 0.858 187 N CB -0.105 38.067 38.487 -0.526 0.000 0.989 187 N HN 0.215 nan 8.380 nan 0.000 0.426 188 L N -0.011 120.941 121.223 -0.452 0.000 2.093 188 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 188 L C 2.320 179.091 176.870 -0.165 0.000 1.085 188 L CA 0.762 55.421 54.840 -0.301 0.000 0.755 188 L CB -0.167 41.762 42.059 -0.216 0.000 0.904 188 L HN 0.105 nan 8.230 nan 0.000 0.435 189 R N -0.223 120.162 120.500 -0.191 0.000 2.119 189 R HA 0.064 4.404 4.340 -0.000 0.000 0.222 189 R C 2.078 178.358 176.300 -0.033 0.000 1.088 189 R CA 1.102 57.164 56.100 -0.064 0.000 0.984 189 R CB -0.160 30.086 30.300 -0.091 0.000 0.884 189 R HN 0.395 nan 8.270 nan 0.000 0.447 190 I N -0.035 120.430 120.570 -0.176 0.000 2.556 190 I HA -0.093 4.077 4.170 -0.000 0.000 0.251 190 I C 0.974 177.026 176.117 -0.108 0.000 1.105 190 I CA 1.061 62.273 61.300 -0.146 0.000 1.436 190 I CB 0.047 37.887 38.000 -0.266 0.000 1.139 190 I HN 0.125 nan 8.210 nan 0.000 0.438 191 N N -0.336 118.159 118.700 -0.343 0.000 2.348 191 N HA 0.289 5.029 4.740 -0.000 0.000 0.183 191 N C 0.330 175.368 175.510 -0.787 0.000 1.094 191 N CA 0.464 53.234 53.050 -0.466 0.000 0.885 191 N CB 1.108 39.159 38.487 -0.728 0.000 1.065 191 N HN 0.339 nan 8.380 nan 0.000 0.472 192 G N 0.293 108.480 108.800 -1.022 0.000 2.612 192 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.686 192 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.686 192 G C -0.201 174.365 174.900 -0.557 0.000 1.274 192 G CA -0.336 44.069 45.100 -1.158 0.000 0.849 192 G HN 0.153 nan 8.290 nan 0.000 0.595 193 Y N 0.456 120.211 120.300 -0.907 0.000 2.163 193 Y HA -0.047 4.502 4.550 -0.000 0.000 0.288 193 Y C 2.590 178.272 175.900 -0.364 0.000 1.136 193 Y CA 2.745 60.367 58.100 -0.797 0.000 1.147 193 Y CB -0.058 37.607 38.460 -1.326 0.000 0.987 193 Y HN 0.563 nan 8.280 nan 0.000 0.509 194 D N -0.806 119.479 120.400 -0.192 0.000 2.123 194 D HA -0.253 4.387 4.640 -0.000 0.000 0.196 194 D C 1.941 178.125 176.300 -0.192 0.000 0.992 194 D CA 1.766 55.674 54.000 -0.153 0.000 0.833 194 D CB -0.799 39.993 40.800 -0.013 0.000 0.954 194 D HN 0.521 nan 8.370 nan 0.000 0.455 195 Y N 0.365 120.509 120.300 -0.261 0.000 2.181 195 Y HA -0.266 4.284 4.550 -0.000 0.000 0.288 195 Y C 2.508 178.240 175.900 -0.280 0.000 1.146 195 Y CA 2.051 60.002 58.100 -0.248 0.000 1.164 195 Y CB -0.305 38.019 38.460 -0.227 0.000 0.982 195 Y HN 0.077 nan 8.280 nan 0.000 0.515 196 H N -0.086 118.828 119.070 -0.260 0.000 2.319 196 H HA -0.192 4.364 4.556 -0.000 0.000 0.299 196 H C 2.016 177.085 175.328 -0.432 0.000 1.092 196 H CA 2.542 58.391 56.048 -0.332 0.000 1.302 196 H CB -0.330 29.227 29.762 -0.341 0.000 1.373 196 H HN 0.300 nan 8.280 nan 0.000 0.497 197 I N 0.962 121.207 120.570 -0.542 0.000 2.226 197 I HA -0.225 3.944 4.170 -0.000 0.000 0.245 197 I C 2.254 178.107 176.117 -0.440 0.000 1.100 197 I CA 1.317 62.298 61.300 -0.532 0.000 1.374 197 I CB -1.046 36.610 38.000 -0.573 0.000 1.057 197 I HN 0.320 nan 8.210 nan 0.000 0.413 198 K N 0.311 120.442 120.400 -0.448 0.000 2.044 198 K HA -0.231 4.089 4.320 -0.000 0.000 0.210 198 K C 2.112 178.388 176.600 -0.539 0.000 1.049 198 K CA 1.402 57.421 56.287 -0.447 0.000 0.927 198 K CB -0.418 31.804 32.500 -0.464 0.000 0.713 198 K HN 0.143 nan 8.250 nan 0.000 0.443 199 L N 0.872 121.667 121.223 -0.713 0.000 2.056 199 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 199 L C 2.127 178.642 176.870 -0.592 0.000 1.078 199 L CA 1.597 55.966 54.840 -0.784 0.000 0.749 199 L CB -0.264 41.246 42.059 -0.914 0.000 0.901 199 L HN 0.158 nan 8.230 nan 0.000 0.433 200 M N -0.510 118.797 119.600 -0.487 0.000 2.202 200 M HA -0.199 4.280 4.480 -0.000 0.000 0.262 200 M C 1.969 178.272 176.300 0.004 0.000 1.063 200 M CA 1.594 56.760 55.300 -0.224 0.000 1.097 200 M CB -0.992 31.441 32.600 -0.278 0.000 1.382 200 M HN 0.279 nan 8.290 nan 0.000 0.413 201 K N -1.633 118.718 120.400 -0.082 0.000 2.404 201 K HA -0.030 4.290 4.320 -0.000 0.000 0.194 201 K C -0.026 176.436 176.600 -0.230 0.000 1.023 201 K CA 0.007 56.337 56.287 0.072 0.000 1.094 201 K CB -0.147 32.327 32.500 -0.043 0.000 0.841 201 K HN 0.250 nan 8.250 nan 0.000 0.523 202 H N 0.599 119.304 119.070 -0.608 0.000 2.862 202 H HA -0.155 4.401 4.556 -0.000 0.000 0.290 202 H C 0.597 175.647 175.328 -0.463 0.000 1.211 202 H CA 0.904 56.504 56.048 -0.748 0.000 1.140 202 H CB -1.541 27.349 29.762 -1.454 0.000 1.341 202 H HN 0.378 nan 8.280 nan 0.000 0.392 203 E N -0.883 119.062 120.200 -0.425 0.000 2.112 203 E HA 0.043 4.393 4.350 -0.000 0.000 0.190 203 E C 0.327 176.670 176.600 -0.428 0.000 0.979 203 E CA 1.126 57.306 56.400 -0.366 0.000 0.814 203 E CB 0.492 30.020 29.700 -0.287 0.000 0.762 203 E HN 0.171 nan 8.360 nan 0.000 0.460 204 V N 2.906 122.518 119.914 -0.503 0.000 2.483 204 V HA 0.224 4.344 4.120 -0.000 0.000 0.295 204 V C -2.233 173.543 176.094 -0.529 0.000 1.035 204 V CA -1.914 60.097 62.300 -0.482 0.000 0.896 204 V CB 1.791 33.256 31.823 -0.596 0.000 0.986 204 V HN 0.063 nan 8.190 nan 0.000 0.447 205 P HA 0.161 nan 4.420 nan 0.000 0.279 205 P C -0.189 177.032 177.300 -0.131 0.000 1.252 205 P CA -0.442 62.527 63.100 -0.219 0.000 0.811 205 P CB 0.980 32.626 31.700 -0.090 0.000 1.035 206 W N 0.244 121.583 121.300 0.064 0.000 2.699 206 W HA -0.074 4.586 4.660 -0.000 0.000 0.249 206 W C 2.067 178.646 176.519 0.101 0.000 1.280 206 W CA 1.576 58.970 57.345 0.082 0.000 1.345 206 W CB -0.973 28.527 29.460 0.067 0.000 1.128 206 W HN 0.355 nan 8.180 nan 0.000 0.642 207 T N -3.412 111.285 114.554 0.237 0.000 3.113 207 T HA -0.028 4.322 4.350 -0.000 0.000 0.256 207 T C 0.375 175.151 174.700 0.126 0.000 1.131 207 T CA -0.008 62.193 62.100 0.169 0.000 1.074 207 T CB -0.303 68.636 68.868 0.118 0.000 0.944 207 T HN -0.105 nan 8.240 nan 0.000 0.516 208 D N 2.864 123.323 120.400 0.097 0.000 2.478 208 D HA 0.071 4.710 4.640 -0.000 0.000 0.234 208 D C -1.155 175.216 176.300 0.118 0.000 1.154 208 D CA -1.557 52.495 54.000 0.087 0.000 0.874 208 D CB 1.053 41.900 40.800 0.078 0.000 1.198 208 D HN -0.008 nan 8.370 nan 0.000 0.455 209 P HA -0.072 nan 4.420 nan 0.000 0.220 209 P C 1.313 178.627 177.300 0.024 0.000 1.148 209 P CA 1.047 64.181 63.100 0.055 0.000 0.803 209 P CB -0.024 31.689 31.700 0.022 0.000 0.782 210 G N 0.164 108.958 108.800 -0.009 0.000 2.442 210 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.219 210 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.219 210 G C 1.645 176.510 174.900 -0.058 0.000 1.141 210 G CA 0.680 45.654 45.100 -0.211 0.000 0.763 210 G HN 0.185 nan 8.290 nan 0.000 0.554 211 V N 0.964 120.966 119.914 0.145 0.000 2.379 211 V HA -0.157 3.963 4.120 -0.000 0.000 0.245 211 V C 3.131 179.379 176.094 0.257 0.000 1.044 211 V CA 2.257 64.698 62.300 0.236 0.000 1.036 211 V CB -0.986 31.064 31.823 0.379 0.000 0.664 211 V HN 0.387 nan 8.190 nan 0.000 0.453 212 T N -0.025 114.669 114.554 0.234 0.000 2.699 212 T HA -0.275 4.074 4.350 -0.000 0.000 0.268 212 T C 1.891 176.680 174.700 0.148 0.000 1.036 212 T CA 1.756 63.992 62.100 0.227 0.000 1.147 212 T CB -0.282 68.675 68.868 0.148 0.000 0.862 212 T HN 0.488 nan 8.240 nan 0.000 0.446 213 K N 0.469 120.892 120.400 0.038 0.000 2.057 213 K HA -0.043 4.276 4.320 -0.000 0.000 0.207 213 K C 2.364 178.920 176.600 -0.073 0.000 1.049 213 K CA 0.940 57.207 56.287 -0.033 0.000 0.931 213 K CB -0.472 31.960 32.500 -0.112 0.000 0.714 213 K HN 0.164 nan 8.250 nan 0.000 0.440 214 V N 0.913 120.736 119.914 -0.151 0.000 2.255 214 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 214 V C 1.990 177.987 176.094 -0.161 0.000 1.051 214 V CA 1.837 63.953 62.300 -0.307 0.000 1.018 214 V CB -0.529 30.929 31.823 -0.607 0.000 0.641 214 V HN 0.201 nan 8.190 nan 0.000 0.445 215 F N 0.135 120.113 119.950 0.048 0.000 2.186 215 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 215 F C 2.360 178.270 175.800 0.182 0.000 1.090 215 F CA 1.464 59.445 58.000 -0.031 0.000 1.307 215 F CB -0.358 38.499 39.000 -0.238 0.000 1.019 215 F HN 0.191 nan 8.300 nan 0.000 0.489 216 D N -0.115 120.463 120.400 0.298 0.000 2.117 216 D HA -0.216 4.424 4.640 -0.000 0.000 0.197 216 D C 2.096 178.537 176.300 0.235 0.000 0.987 216 D CA 1.146 55.295 54.000 0.249 0.000 0.829 216 D CB -0.505 40.385 40.800 0.149 0.000 0.961 216 D HN 0.226 nan 8.370 nan 0.000 0.460 217 Q N -0.649 119.229 119.800 0.130 0.000 2.170 217 Q HA -0.141 4.199 4.340 -0.000 0.000 0.203 217 Q C 1.797 177.982 176.000 0.308 0.000 0.976 217 Q CA 1.046 56.889 55.803 0.067 0.000 0.858 217 Q CB -0.271 28.344 28.738 -0.206 0.000 0.907 217 Q HN 0.341 nan 8.270 nan 0.000 0.433 218 W N 0.907 122.316 121.300 0.181 0.000 2.436 218 W HA -0.039 4.621 4.660 -0.000 0.000 0.284 218 W C 1.474 178.263 176.519 0.451 0.000 1.225 218 W CA 1.126 58.670 57.345 0.332 0.000 1.271 218 W CB -0.191 29.467 29.460 0.330 0.000 1.114 218 W HN 0.191 nan 8.180 nan 0.000 0.559 219 R N -0.013 120.898 120.500 0.685 0.000 2.127 219 R HA -0.200 4.139 4.340 -0.000 0.000 0.238 219 R C 2.118 178.613 176.300 0.325 0.000 1.134 219 R CA 1.915 58.265 56.100 0.417 0.000 0.975 219 R CB -0.517 29.976 30.300 0.322 0.000 0.865 219 R HN 0.279 nan 8.270 nan 0.000 0.447 220 E N 0.591 121.030 120.200 0.398 0.000 2.060 220 E HA -0.138 4.212 4.350 -0.000 0.000 0.189 220 E C 1.890 178.776 176.600 0.477 0.000 0.974 220 E CA 0.326 56.967 56.400 0.401 0.000 0.808 220 E CB 0.032 30.037 29.700 0.508 0.000 0.768 220 E HN 0.103 nan 8.360 nan 0.000 0.453 221 L N 1.589 123.207 121.223 0.658 0.000 2.021 221 L HA -0.228 4.112 4.340 -0.000 0.000 0.215 221 L C 2.344 179.477 176.870 0.437 0.000 1.074 221 L CA 2.498 57.723 54.840 0.641 0.000 0.760 221 L CB -0.876 41.547 42.059 0.607 0.000 0.889 221 L HN 0.241 nan 8.230 nan 0.000 0.433 222 A N -0.888 122.184 122.820 0.420 0.000 2.024 222 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 222 A C 2.388 180.001 177.584 0.048 0.000 1.164 222 A CA 1.605 53.801 52.037 0.264 0.000 0.643 222 A CB -1.080 18.051 19.000 0.218 0.000 0.806 222 A HN 0.615 nan 8.150 nan 0.000 0.451 223 A N -1.733 121.010 122.820 -0.128 0.000 2.125 223 A HA 0.010 4.330 4.320 -0.000 0.000 0.219 223 A C 1.545 178.786 177.584 -0.571 0.000 1.156 223 A CA 1.313 53.094 52.037 -0.426 0.000 0.671 223 A CB -0.565 18.035 19.000 -0.667 0.000 0.794 223 A HN 0.638 nan 8.150 nan 0.000 0.459 224 Y N -0.620 119.719 120.300 0.065 0.000 2.531 224 Y HA 0.278 4.828 4.550 -0.000 0.000 0.249 224 Y C 0.721 176.657 175.900 0.061 0.000 1.168 224 Y CA -0.567 57.541 58.100 0.012 0.000 1.226 224 Y CB 0.016 38.422 38.460 -0.090 0.000 1.177 224 Y HN 0.283 nan 8.280 nan 0.000 0.527 225 Q N 1.256 121.157 119.800 0.168 0.000 2.243 225 Q HA 0.169 4.509 4.340 -0.000 0.000 0.252 225 Q C -0.206 175.933 176.000 0.232 0.000 0.909 225 Q CA -0.633 55.280 55.803 0.183 0.000 0.922 225 Q CB 1.406 30.177 28.738 0.054 0.000 1.215 225 Q HN 0.270 nan 8.270 nan 0.000 0.427 226 Q N 2.552 122.532 119.800 0.300 0.000 2.304 226 Q HA -0.091 4.249 4.340 -0.000 0.000 0.315 226 Q C -0.707 175.442 176.000 0.249 0.000 1.075 226 Q CA 0.627 56.583 55.803 0.255 0.000 0.988 226 Q CB 0.549 29.450 28.738 0.272 0.000 1.146 226 Q HN 0.309 nan 8.270 nan 0.000 0.383 227 K N 2.016 122.510 120.400 0.157 0.000 2.380 227 K HA 0.095 4.415 4.320 -0.000 0.000 0.267 227 K C 0.673 177.339 176.600 0.110 0.000 0.990 227 K CA 0.590 56.948 56.287 0.118 0.000 0.946 227 K CB 0.259 32.802 32.500 0.071 0.000 0.937 227 K HN 0.970 nan 8.250 nan 0.000 0.491 228 G N 0.966 109.818 108.800 0.085 0.000 2.246 228 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.273 228 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.273 228 G C 0.794 175.722 174.900 0.046 0.000 1.055 228 G CA 0.323 45.455 45.100 0.053 0.000 0.851 228 G HN 0.730 nan 8.290 nan 0.000 0.500 229 A N -0.110 122.754 122.820 0.074 0.000 1.972 229 A HA -0.023 4.297 4.320 -0.000 0.000 0.219 229 A C 2.073 179.609 177.584 -0.081 0.000 1.169 229 A CA 1.998 54.022 52.037 -0.020 0.000 0.635 229 A CB -0.409 18.550 19.000 -0.067 0.000 0.810 229 A HN 0.680 nan 8.150 nan 0.000 0.446 230 N N -0.548 118.134 118.700 -0.031 0.000 2.309 230 N HA -0.055 4.685 4.740 -0.000 0.000 0.182 230 N C 1.401 176.889 175.510 -0.036 0.000 1.018 230 N CA 0.624 53.653 53.050 -0.036 0.000 0.876 230 N CB -0.124 38.356 38.487 -0.011 0.000 0.972 230 N HN 0.490 nan 8.380 nan 0.000 0.434 231 G N 0.148 108.932 108.800 -0.027 0.000 3.284 231 G HA2 0.036 3.996 3.960 -0.000 0.000 0.236 231 G HA3 0.036 3.996 3.960 -0.000 0.000 0.236 231 G C 0.227 175.106 174.900 -0.035 0.000 1.158 231 G CA -0.335 44.749 45.100 -0.026 0.000 0.774 231 G HN 0.092 nan 8.290 nan 0.000 0.545 232 R N 1.143 121.613 120.500 -0.049 0.000 2.445 232 R HA 0.445 4.785 4.340 -0.000 0.000 0.308 232 R C 0.197 176.451 176.300 -0.077 0.000 0.961 232 R CA -0.400 55.667 56.100 -0.054 0.000 0.862 232 R CB 0.998 31.277 30.300 -0.035 0.000 1.144 232 R HN 0.135 nan 8.270 nan 0.000 0.447 233 T N 1.322 115.821 114.554 -0.092 0.000 2.898 233 T HA 0.042 4.392 4.350 -0.000 0.000 0.301 233 T C 1.604 176.236 174.700 -0.113 0.000 1.049 233 T CA -0.696 61.323 62.100 -0.135 0.000 1.095 233 T CB 0.568 69.310 68.868 -0.210 0.000 0.976 233 T HN 0.884 nan 8.240 nan 0.000 0.539 234 W N 1.691 122.902 121.300 -0.149 0.000 2.402 234 W HA -0.127 4.533 4.660 -0.000 0.000 0.286 234 W C 1.223 177.692 176.519 -0.083 0.000 1.221 234 W CA 0.706 57.966 57.345 -0.142 0.000 1.257 234 W CB -0.918 28.413 29.460 -0.216 0.000 1.120 234 W HN 0.620 nan 8.180 nan 0.000 0.551 235 Q N 1.342 120.616 119.800 -0.878 0.000 2.135 235 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 235 Q C 1.757 177.585 176.000 -0.286 0.000 0.981 235 Q CA 2.461 57.787 55.803 -0.794 0.000 0.856 235 Q CB -0.584 27.619 28.738 -0.892 0.000 0.902 235 Q HN 0.171 nan 8.270 nan 0.000 0.425 236 D N -0.387 119.886 120.400 -0.211 0.000 2.178 236 D HA -0.065 4.575 4.640 -0.000 0.000 0.202 236 D C 1.640 177.928 176.300 -0.020 0.000 0.974 236 D CA 1.235 55.174 54.000 -0.102 0.000 0.841 236 D CB -0.174 40.576 40.800 -0.084 0.000 0.953 236 D HN 0.291 nan 8.370 nan 0.000 0.478 237 A N 0.903 123.740 122.820 0.028 0.000 1.898 237 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 237 A C 2.280 179.944 177.584 0.134 0.000 1.181 237 A CA 1.861 53.963 52.037 0.107 0.000 0.620 237 A CB -0.591 18.503 19.000 0.157 0.000 0.819 237 A HN 0.215 nan 8.150 nan 0.000 0.442 238 A N -0.327 122.582 122.820 0.148 0.000 1.969 238 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 238 A C 2.107 179.738 177.584 0.078 0.000 1.169 238 A CA 1.849 53.986 52.037 0.167 0.000 0.635 238 A CB -0.382 18.763 19.000 0.242 0.000 0.810 238 A HN 0.540 nan 8.150 nan 0.000 0.445 239 K N -0.280 120.121 120.400 0.002 0.000 2.103 239 K HA -0.006 4.314 4.320 -0.000 0.000 0.204 239 K C 2.140 178.726 176.600 -0.023 0.000 1.052 239 K CA 0.989 57.241 56.287 -0.057 0.000 0.945 239 K CB -0.284 32.170 32.500 -0.076 0.000 0.722 239 K HN 0.355 nan 8.250 nan 0.000 0.443 240 A N 1.470 124.307 122.820 0.029 0.000 1.902 240 A HA -0.167 4.152 4.320 -0.000 0.000 0.217 240 A C 2.040 179.677 177.584 0.089 0.000 1.181 240 A CA 1.347 53.419 52.037 0.058 0.000 0.623 240 A CB -0.585 18.467 19.000 0.087 0.000 0.818 240 A HN 0.385 nan 8.150 nan 0.000 0.443 241 L N -0.025 121.276 121.223 0.130 0.000 2.017 241 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 241 L C 2.289 179.245 176.870 0.145 0.000 1.073 241 L CA 2.692 57.648 54.840 0.193 0.000 0.745 241 L CB -0.600 41.622 42.059 0.273 0.000 0.894 241 L HN 0.587 nan 8.230 nan 0.000 0.432 242 E N -0.511 119.680 120.200 -0.015 0.000 2.153 242 E HA -0.244 4.105 4.350 -0.000 0.000 0.194 242 E C 1.494 178.003 176.600 -0.152 0.000 0.988 242 E CA 1.549 57.752 56.400 -0.328 0.000 0.811 242 E CB -0.128 29.116 29.700 -0.761 0.000 0.746 242 E HN 0.703 nan 8.360 nan 0.000 0.466 243 N N -0.098 118.562 118.700 -0.066 0.000 2.398 243 N HA 0.030 4.770 4.740 -0.000 0.000 0.188 243 N C -0.432 175.096 175.510 0.029 0.000 1.122 243 N CA 0.095 53.130 53.050 -0.026 0.000 0.866 243 N CB 0.297 38.771 38.487 -0.020 0.000 0.970 243 N HN 0.034 nan 8.380 nan 0.000 0.462 244 K N -0.642 119.800 120.400 0.070 0.000 3.339 244 K HA -0.266 4.053 4.320 -0.000 0.000 0.299 244 K C 0.316 176.983 176.600 0.111 0.000 1.270 244 K CA 0.525 56.882 56.287 0.116 0.000 0.875 244 K CB -1.411 31.152 32.500 0.106 0.000 1.298 244 K HN 0.410 nan 8.250 nan 0.000 0.485 245 Q N -0.376 119.482 119.800 0.096 0.000 2.269 245 Q HA 0.132 4.472 4.340 -0.000 0.000 0.201 245 Q C 0.705 176.776 176.000 0.118 0.000 0.946 245 Q CA 1.006 56.865 55.803 0.092 0.000 0.877 245 Q CB 0.466 29.247 28.738 0.071 0.000 0.963 245 Q HN 0.432 nan 8.270 nan 0.000 0.472 246 A N -0.469 122.438 122.820 0.147 0.000 2.356 246 A HA 0.639 4.959 4.320 -0.000 0.000 0.323 246 A C 0.755 178.473 177.584 0.223 0.000 1.119 246 A CA -0.214 51.928 52.037 0.174 0.000 0.790 246 A CB 1.264 20.376 19.000 0.187 0.000 1.273 246 A HN 0.192 nan 8.150 nan 0.000 0.452 247 G N -0.094 108.843 108.800 0.228 0.000 2.539 247 G HA2 0.368 4.328 3.960 -0.000 0.000 0.215 247 G HA3 0.368 4.328 3.960 -0.000 0.000 0.215 247 G C 0.375 175.521 174.900 0.410 0.000 1.141 247 G CA 0.553 45.842 45.100 0.315 0.000 0.806 247 G HN 0.583 nan 8.290 nan 0.000 0.533 248 M N -0.979 118.820 119.600 0.332 0.000 2.683 248 M HA 0.598 5.077 4.480 -0.000 0.000 0.274 248 M C -1.431 175.065 176.300 0.325 0.000 1.272 248 M CA -0.584 54.926 55.300 0.351 0.000 0.833 248 M CB 2.855 35.667 32.600 0.354 0.000 1.708 248 M HN 0.025 nan 8.290 nan 0.000 0.463 249 M N 1.854 121.655 119.600 0.335 0.000 2.294 249 M HA 0.466 4.946 4.480 -0.000 0.000 0.280 249 M C -2.288 174.248 176.300 0.394 0.000 1.085 249 M CA -0.481 55.035 55.300 0.359 0.000 0.969 249 M CB 1.951 34.730 32.600 0.298 0.000 1.770 249 M HN 0.697 nan 8.290 nan 0.000 0.485 250 F N 5.131 125.251 119.950 0.284 0.000 2.391 250 F HA 0.647 5.174 4.527 -0.000 0.000 0.359 250 F C -0.484 175.432 175.800 0.194 0.000 1.122 250 F CA 0.547 58.705 58.000 0.262 0.000 1.120 250 F CB 0.676 39.887 39.000 0.351 0.000 1.142 250 F HN 0.764 nan 8.300 nan 0.000 0.483 251 Q N 2.619 122.082 119.800 -0.562 0.000 2.894 251 Q HA 0.357 4.697 4.340 -0.000 0.000 0.328 251 Q C -0.899 174.288 176.000 -1.355 0.000 0.807 251 Q CA -0.901 54.256 55.803 -1.077 0.000 0.831 251 Q CB 1.426 29.721 28.738 -0.738 0.000 1.389 251 Q HN 0.801 nan 8.270 nan 0.000 0.489 252 G N 0.203 107.830 108.800 -1.954 0.000 2.467 252 G HA2 0.241 4.201 3.960 -0.000 0.000 0.257 252 G HA3 0.241 4.201 3.960 -0.000 0.000 0.257 252 G C 0.934 175.448 174.900 -0.644 0.000 1.227 252 G CA 0.394 44.742 45.100 -1.254 0.000 0.835 252 G HN 0.589 nan 8.290 nan 0.000 0.556 253 S N 1.507 117.051 115.700 -0.260 0.000 2.383 253 S HA -0.222 4.247 4.470 -0.000 0.000 0.229 253 S C 1.855 175.997 174.600 -0.764 0.000 1.030 253 S CA 1.456 59.455 58.200 -0.336 0.000 1.002 253 S CB -0.349 62.860 63.200 0.015 0.000 0.829 253 S HN 0.738 nan 8.310 nan 0.000 0.467 254 N N 1.394 119.665 118.700 -0.715 0.000 2.575 254 N HA 0.008 4.748 4.740 -0.000 0.000 0.192 254 N C 1.054 176.103 175.510 -0.768 0.000 1.200 254 N CA 0.550 53.101 53.050 -0.831 0.000 0.897 254 N CB -0.317 37.784 38.487 -0.643 0.000 0.990 254 N HN 0.681 nan 8.380 nan 0.000 0.449 255 Q N -0.499 118.788 119.800 -0.854 0.000 2.627 255 Q HA 0.257 4.597 4.340 -0.000 0.000 0.201 255 Q C 1.926 177.520 176.000 -0.677 0.000 0.912 255 Q CA 0.217 55.463 55.803 -0.928 0.000 0.877 255 Q CB 0.017 27.895 28.738 -1.433 0.000 1.125 255 Q HN 0.073 nan 8.270 nan 0.000 0.637 256 V N 1.527 120.954 119.914 -0.813 0.000 2.287 256 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 256 V C 2.186 177.837 176.094 -0.739 0.000 1.053 256 V CA 2.210 64.101 62.300 -0.681 0.000 1.027 256 V CB -0.977 30.212 31.823 -1.056 0.000 0.646 256 V HN 0.475 nan 8.190 nan 0.000 0.447 257 A N -0.313 121.817 122.820 -1.151 0.000 1.930 257 A HA 0.083 4.403 4.320 -0.000 0.000 0.215 257 A C 2.382 179.378 177.584 -0.979 0.000 1.176 257 A CA 1.537 52.900 52.037 -1.124 0.000 0.632 257 A CB -0.658 17.563 19.000 -1.298 0.000 0.819 257 A HN 0.558 nan 8.150 nan 0.000 0.445 258 A N 0.070 122.211 122.820 -1.131 0.000 2.019 258 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 258 A C 1.985 179.535 177.584 -0.056 0.000 1.164 258 A CA 1.633 53.406 52.037 -0.440 0.000 0.644 258 A CB -0.662 18.129 19.000 -0.347 0.000 0.805 258 A HN 0.644 nan 8.150 nan 0.000 0.449 259 N N -1.714 116.968 118.700 -0.029 0.000 2.376 259 N HA -0.062 4.678 4.740 -0.000 0.000 0.177 259 N C -0.400 175.165 175.510 0.092 0.000 1.024 259 N CA 0.041 53.136 53.050 0.075 0.000 0.893 259 N CB -0.041 38.531 38.487 0.143 0.000 0.980 259 N HN 0.406 nan 8.380 nan 0.000 0.439 260 Y N 2.049 122.288 120.300 -0.101 0.000 2.702 260 Y HA -0.078 4.472 4.550 -0.000 0.000 0.336 260 Y C 1.164 177.052 175.900 -0.020 0.000 1.235 260 Y CA -0.511 57.552 58.100 -0.062 0.000 1.492 260 Y CB 0.428 38.844 38.460 -0.074 0.000 1.308 260 Y HN -0.011 nan 8.280 nan 0.000 0.589 261 S N 1.671 117.380 115.700 0.015 0.000 2.593 261 S HA 0.335 4.805 4.470 -0.000 0.000 0.269 261 S C 1.212 175.860 174.600 0.079 0.000 1.334 261 S CA -0.478 57.737 58.200 0.025 0.000 1.015 261 S CB 1.212 64.394 63.200 -0.029 0.000 0.912 261 S HN 0.840 nan 8.310 nan 0.000 0.541 262 A N 1.863 124.716 122.820 0.056 0.000 1.940 262 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 262 A C 2.183 179.799 177.584 0.054 0.000 1.176 262 A CA 1.866 53.934 52.037 0.053 0.000 0.631 262 A CB -0.886 18.125 19.000 0.019 0.000 0.814 262 A HN 0.945 nan 8.150 nan 0.000 0.446 263 K N -0.687 119.735 120.400 0.037 0.000 2.097 263 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 263 K C 1.212 177.845 176.600 0.055 0.000 1.049 263 K CA 1.520 57.826 56.287 0.032 0.000 0.933 263 K CB -0.086 32.420 32.500 0.010 0.000 0.717 263 K HN 0.468 nan 8.250 nan 0.000 0.442 264 N N 0.454 119.201 118.700 0.078 0.000 2.356 264 N HA -0.068 4.672 4.740 -0.000 0.000 0.178 264 N C 1.501 177.197 175.510 0.310 0.000 1.075 264 N CA 0.190 53.323 53.050 0.139 0.000 0.889 264 N CB 0.114 38.597 38.487 -0.008 0.000 0.999 264 N HN 0.080 nan 8.380 nan 0.000 0.464 265 L N 2.586 123.980 121.223 0.285 0.000 2.081 265 L HA -0.057 4.283 4.340 -0.000 0.000 0.212 265 L C -1.001 175.931 176.870 0.102 0.000 1.080 265 L CA 2.015 56.981 54.840 0.209 0.000 0.754 265 L CB -1.315 40.845 42.059 0.170 0.000 0.893 265 L HN 0.015 nan 8.230 nan 0.000 0.433 266 P HA -0.128 nan 4.420 nan 0.000 0.221 266 P C 0.889 178.212 177.300 0.038 0.000 1.145 266 P CA 1.348 64.480 63.100 0.054 0.000 0.795 266 P CB -0.012 31.717 31.700 0.049 0.000 0.775 267 D N -1.665 118.776 120.400 0.068 0.000 2.348 267 D HA -0.007 4.633 4.640 -0.000 0.000 0.211 267 D C 0.307 176.592 176.300 -0.024 0.000 0.998 267 D CA 0.019 54.051 54.000 0.053 0.000 0.873 267 D CB -0.298 40.573 40.800 0.118 0.000 0.925 267 D HN -0.017 nan 8.370 nan 0.000 0.524 268 L N 0.727 121.905 121.223 -0.076 0.000 2.331 268 L HA 0.342 4.682 4.340 -0.000 0.000 0.278 268 L C -0.244 176.484 176.870 -0.235 0.000 1.106 268 L CA 0.305 55.005 54.840 -0.233 0.000 0.824 268 L CB 1.099 42.862 42.059 -0.494 0.000 1.142 268 L HN -0.179 nan 8.230 nan 0.000 0.443 269 D N 2.776 122.913 120.400 -0.438 0.000 2.744 269 D HA 0.577 5.217 4.640 -0.000 0.000 0.304 269 D C -1.410 174.613 176.300 -0.462 0.000 1.179 269 D CA -0.078 53.606 54.000 -0.527 0.000 1.024 269 D CB 1.777 42.089 40.800 -0.813 0.000 1.453 269 D HN 0.246 nan 8.370 nan 0.000 0.529 270 F N -0.748 118.961 119.950 -0.400 0.000 2.686 270 F HA 0.750 5.276 4.527 -0.000 0.000 0.311 270 F C -1.673 174.157 175.800 0.050 0.000 1.128 270 F CA -1.300 56.480 58.000 -0.366 0.000 0.946 270 F CB 0.953 39.364 39.000 -0.980 0.000 1.336 270 F HN 0.175 nan 8.300 nan 0.000 0.457 271 F N 0.552 120.696 119.950 0.324 0.000 2.603 271 F HA 0.799 5.325 4.527 -0.000 0.000 0.317 271 F C -0.514 175.463 175.800 0.295 0.000 1.066 271 F CA -1.778 56.359 58.000 0.228 0.000 0.941 271 F CB 0.797 39.862 39.000 0.109 0.000 1.291 271 F HN 0.646 nan 8.300 nan 0.000 0.472 272 V N 0.243 120.451 119.914 0.490 0.000 2.811 272 V HA 0.253 4.373 4.120 -0.000 0.000 0.302 272 V C 0.068 176.434 176.094 0.454 0.000 1.063 272 V CA -0.731 61.808 62.300 0.398 0.000 1.088 272 V CB 0.584 32.588 31.823 0.303 0.000 0.982 272 V HN 0.861 nan 8.190 nan 0.000 0.485 273 F N 6.825 126.918 119.950 0.237 0.000 2.629 273 F HA 0.316 4.843 4.527 -0.001 0.000 0.377 273 F C -1.563 174.271 175.800 0.057 0.000 1.101 273 F CA -1.049 57.005 58.000 0.090 0.000 1.301 273 F CB 0.415 39.356 39.000 -0.098 0.000 1.062 273 F HN 0.512 nan 8.300 nan 0.000 0.583 274 P HA 0.096 nan 4.420 nan 0.000 0.269 274 P C -1.193 176.164 177.300 0.094 0.000 1.215 274 P CA -0.319 62.721 63.100 -0.101 0.000 0.780 274 P CB 0.500 32.023 31.700 -0.296 0.000 0.898 275 A N 2.623 125.496 122.820 0.090 0.000 2.462 275 A HA 0.169 4.489 4.320 -0.000 0.000 0.243 275 A C 1.340 178.998 177.584 0.123 0.000 1.076 275 A CA -0.027 52.071 52.037 0.101 0.000 0.773 275 A CB -0.614 18.422 19.000 0.060 0.000 1.010 275 A HN 0.544 nan 8.150 nan 0.000 0.493 276 I N 0.348 120.964 120.570 0.078 0.000 3.339 276 I HA 0.078 4.248 4.170 -0.000 0.000 0.285 276 I C 0.278 176.386 176.117 -0.014 0.000 1.201 276 I CA 0.439 61.739 61.300 -0.000 0.000 1.434 276 I CB -0.059 37.834 38.000 -0.179 0.000 1.152 276 I HN 0.887 nan 8.210 nan 0.000 0.443 277 N N -0.270 118.430 118.700 -0.000 0.000 2.416 277 N HA 0.294 5.034 4.740 -0.000 0.000 0.276 277 N C -2.413 173.073 175.510 -0.041 0.000 1.261 277 N CA -1.632 51.401 53.050 -0.028 0.000 0.790 277 N CB 0.774 39.229 38.487 -0.053 0.000 1.554 277 N HN -0.324 nan 8.380 nan 0.000 0.481 278 P HA -0.143 nan 4.420 nan 0.000 0.225 278 P C 0.859 178.076 177.300 -0.139 0.000 1.156 278 P CA 1.013 64.067 63.100 -0.077 0.000 0.787 278 P CB 0.552 32.212 31.700 -0.067 0.000 0.802 279 Q N -0.780 118.871 119.800 -0.248 0.000 2.124 279 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 279 Q C 1.077 176.774 176.000 -0.503 0.000 0.977 279 Q CA 1.528 57.056 55.803 -0.459 0.000 0.850 279 Q CB -0.141 28.156 28.738 -0.735 0.000 0.901 279 Q HN 0.253 nan 8.270 nan 0.000 0.429 280 Y N -1.497 118.800 120.300 -0.005 0.000 2.430 280 Y HA 0.307 4.857 4.550 -0.000 0.000 0.248 280 Y C 1.406 177.264 175.900 -0.071 0.000 1.108 280 Y CA 0.081 58.184 58.100 0.004 0.000 1.264 280 Y CB 0.088 38.603 38.460 0.092 0.000 1.172 280 Y HN 0.246 nan 8.280 nan 0.000 0.520 281 G N 1.320 110.147 108.800 0.046 0.000 2.660 281 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.338 281 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.338 281 G C 0.872 175.792 174.900 0.033 0.000 1.336 281 G CA 1.563 46.672 45.100 0.015 0.000 0.990 281 G HN 0.519 nan 8.290 nan 0.000 0.537 282 T N -3.008 111.547 114.554 0.002 0.000 3.268 282 T HA 0.494 4.843 4.350 -0.000 0.000 0.258 282 T C 0.697 175.357 174.700 -0.068 0.000 0.966 282 T CA 0.770 62.883 62.100 0.023 0.000 0.952 282 T CB 0.766 69.675 68.868 0.068 0.000 1.132 282 T HN 0.303 nan 8.240 nan 0.000 0.536 283 D N 0.940 121.191 120.400 -0.249 0.000 2.310 283 D HA 0.064 4.704 4.640 -0.000 0.000 0.212 283 D C -0.303 175.651 176.300 -0.577 0.000 0.965 283 D CA 1.059 54.740 54.000 -0.531 0.000 0.879 283 D CB 0.112 40.325 40.800 -0.978 0.000 0.921 283 D HN 0.547 nan 8.370 nan 0.000 0.510 284 Y N -0.852 119.473 120.300 0.042 0.000 2.570 284 Y HA 0.571 5.121 4.550 -0.000 0.000 0.345 284 Y C 0.090 176.011 175.900 0.036 0.000 1.014 284 Y CA -1.095 57.017 58.100 0.019 0.000 1.063 284 Y CB 1.871 40.344 38.460 0.021 0.000 1.272 284 Y HN -0.333 nan 8.280 nan 0.000 0.477 285 M N 1.362 121.090 119.600 0.214 0.000 2.471 285 M HA 0.312 4.792 4.480 -0.000 0.000 0.284 285 M C -2.160 174.208 176.300 0.113 0.000 1.203 285 M CA -0.629 54.764 55.300 0.154 0.000 0.915 285 M CB 2.032 34.721 32.600 0.148 0.000 1.734 285 M HN 0.629 nan 8.290 nan 0.000 0.485 286 D N 3.103 123.550 120.400 0.080 0.000 2.358 286 D HA 0.471 5.111 4.640 -0.000 0.000 0.258 286 D C -0.691 175.619 176.300 0.017 0.000 1.223 286 D CA 0.619 54.624 54.000 0.009 0.000 0.886 286 D CB 1.037 41.755 40.800 -0.136 0.000 1.120 286 D HN 0.625 nan 8.370 nan 0.000 0.482 287 A N 4.562 127.368 122.820 -0.023 0.000 2.855 287 A HA 0.439 4.759 4.320 -0.000 0.000 0.313 287 A C -2.631 174.877 177.584 -0.126 0.000 1.173 287 A CA -1.360 50.613 52.037 -0.107 0.000 0.753 287 A CB 0.943 19.935 19.000 -0.013 0.000 1.200 287 A HN 0.186 nan 8.150 nan 0.000 0.442 288 P HA 0.163 nan 4.420 nan 0.000 0.262 288 P C -0.174 177.110 177.300 -0.027 0.000 1.199 288 P CA 0.985 64.019 63.100 -0.109 0.000 0.763 288 P CB 0.685 32.322 31.700 -0.104 0.000 0.790 289 T N 3.505 118.057 114.554 -0.004 0.000 2.786 289 T HA 0.303 4.652 4.350 -0.000 0.000 0.283 289 T C -0.386 174.262 174.700 -0.086 0.000 0.992 289 T CA -0.509 61.575 62.100 -0.025 0.000 0.954 289 T CB 0.670 69.549 68.868 0.018 0.000 0.934 289 T HN 0.191 nan 8.240 nan 0.000 0.440 290 D N 1.475 121.688 120.400 -0.312 0.000 2.229 290 D HA 0.762 5.402 4.640 -0.000 0.000 0.249 290 D C 0.553 176.544 176.300 -0.515 0.000 1.027 290 D CA 0.064 53.821 54.000 -0.405 0.000 0.923 290 D CB 1.947 42.393 40.800 -0.590 0.000 1.174 290 D HN 0.744 nan 8.370 nan 0.000 0.443 291 G N -0.405 108.084 108.800 -0.519 0.000 2.588 291 G HA2 0.532 4.492 3.960 -0.000 0.000 0.281 291 G HA3 0.532 4.492 3.960 -0.000 0.000 0.281 291 G C -1.820 172.553 174.900 -0.879 0.000 1.223 291 G CA -0.672 44.040 45.100 -0.647 0.000 0.871 291 G HN 0.273 nan 8.290 nan 0.000 0.492 292 F N 0.375 120.456 119.950 0.219 0.000 2.578 292 F HA 0.723 5.249 4.527 -0.000 0.000 0.311 292 F C 0.346 176.300 175.800 0.256 0.000 1.094 292 F CA -0.904 57.268 58.000 0.286 0.000 0.923 292 F CB 2.179 41.410 39.000 0.385 0.000 1.230 292 F HN 0.596 nan 8.300 nan 0.000 0.450 293 I N 0.241 121.052 120.570 0.402 0.000 2.910 293 I HA 0.679 4.849 4.170 -0.000 0.000 0.310 293 I C -1.600 174.631 176.117 0.189 0.000 1.043 293 I CA -1.127 60.347 61.300 0.290 0.000 1.053 293 I CB 2.600 40.748 38.000 0.246 0.000 1.242 293 I HN 0.607 nan 8.210 nan 0.000 0.452 294 L N 4.331 125.646 121.223 0.154 0.000 2.301 294 L HA 0.564 4.904 4.340 -0.000 0.000 0.278 294 L C -2.481 174.419 176.870 0.049 0.000 1.022 294 L CA -1.784 53.100 54.840 0.074 0.000 0.854 294 L CB 1.338 43.443 42.059 0.077 0.000 1.226 294 L HN 0.420 nan 8.230 nan 0.000 0.429 295 P HA 0.038 nan 4.420 nan 0.000 0.267 295 P C 0.017 177.281 177.300 -0.061 0.000 1.205 295 P CA -0.114 62.953 63.100 -0.055 0.000 0.765 295 P CB 1.000 32.642 31.700 -0.098 0.000 0.828 296 K N 4.617 124.977 120.400 -0.066 0.000 2.074 296 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 296 K C 1.068 177.623 176.600 -0.075 0.000 1.048 296 K CA 1.931 58.185 56.287 -0.054 0.000 0.926 296 K CB -0.271 32.192 32.500 -0.062 0.000 0.713 296 K HN 0.254 nan 8.250 nan 0.000 0.444 297 K N 0.061 120.394 120.400 -0.113 0.000 2.487 297 K HA 0.125 4.444 4.320 -0.000 0.000 0.192 297 K C 0.650 177.180 176.600 -0.117 0.000 1.027 297 K CA 0.235 56.451 56.287 -0.118 0.000 1.054 297 K CB 0.285 32.696 32.500 -0.149 0.000 0.824 297 K HN 0.267 nan 8.250 nan 0.000 0.510 298 G N 1.492 110.227 108.800 -0.108 0.000 2.636 298 G HA2 0.054 4.014 3.960 -0.000 0.000 0.246 298 G HA3 0.054 4.014 3.960 -0.000 0.000 0.246 298 G C -0.532 174.332 174.900 -0.061 0.000 1.216 298 G CA -0.443 44.604 45.100 -0.089 0.000 0.854 298 G HN 0.096 nan 8.290 nan 0.000 0.572 299 K N 0.414 120.786 120.400 -0.047 0.000 2.087 299 K HA 0.235 4.555 4.320 -0.000 0.000 0.255 299 K C 0.248 176.832 176.600 -0.026 0.000 0.988 299 K CA -0.682 55.585 56.287 -0.033 0.000 0.915 299 K CB 0.698 33.183 32.500 -0.025 0.000 1.043 299 K HN 0.483 nan 8.250 nan 0.000 0.457 300 N N 0.640 119.327 118.700 -0.020 0.000 2.708 300 N HA -0.211 4.528 4.740 -0.000 0.000 0.255 300 N C 0.276 175.776 175.510 -0.016 0.000 1.046 300 N CA 0.655 53.696 53.050 -0.015 0.000 0.715 300 N CB -0.950 37.530 38.487 -0.011 0.000 0.895 300 N HN 0.801 nan 8.380 nan 0.000 0.545 301 A N 0.281 123.092 122.820 -0.015 0.000 1.940 301 A HA 0.048 4.368 4.320 -0.000 0.000 0.219 301 A C 2.376 179.957 177.584 -0.004 0.000 1.176 301 A CA 2.351 54.381 52.037 -0.011 0.000 0.631 301 A CB -0.731 18.264 19.000 -0.008 0.000 0.814 301 A HN 0.840 nan 8.150 nan 0.000 0.446 302 A N -0.231 122.587 122.820 -0.002 0.000 1.902 302 A HA 0.164 4.483 4.320 -0.000 0.000 0.217 302 A C 2.484 180.070 177.584 0.003 0.000 1.181 302 A CA 2.079 54.117 52.037 0.002 0.000 0.623 302 A CB -0.947 18.054 19.000 0.002 0.000 0.818 302 A HN 1.071 nan 8.150 nan 0.000 0.443 303 A N -0.339 122.480 122.820 -0.002 0.000 1.968 303 A HA 0.261 4.581 4.320 -0.000 0.000 0.217 303 A C 2.447 180.029 177.584 -0.003 0.000 1.169 303 A CA 1.726 53.761 52.037 -0.002 0.000 0.638 303 A CB -0.860 18.137 19.000 -0.005 0.000 0.812 303 A HN 0.989 nan 8.150 nan 0.000 0.446 304 A N 0.283 123.097 122.820 -0.012 0.000 1.902 304 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 304 A C 2.082 179.665 177.584 -0.002 0.000 1.181 304 A CA 1.868 53.889 52.037 -0.026 0.000 0.623 304 A CB -0.443 18.528 19.000 -0.048 0.000 0.818 304 A HN 0.540 nan 8.150 nan 0.000 0.443 305 K N -0.405 120.002 120.400 0.011 0.000 2.147 305 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 305 K C 2.144 178.761 176.600 0.028 0.000 1.049 305 K CA 1.509 57.811 56.287 0.026 0.000 0.936 305 K CB -0.119 32.398 32.500 0.027 0.000 0.722 305 K HN 0.511 nan 8.250 nan 0.000 0.446 306 K N 0.956 121.370 120.400 0.023 0.000 2.097 306 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 306 K C 1.850 178.481 176.600 0.052 0.000 1.049 306 K CA 1.022 57.327 56.287 0.030 0.000 0.933 306 K CB 0.152 32.662 32.500 0.017 0.000 0.717 306 K HN -0.068 nan 8.250 nan 0.000 0.442 307 V N 1.520 121.462 119.914 0.048 0.000 2.453 307 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 307 V C 2.188 178.356 176.094 0.124 0.000 1.048 307 V CA 1.233 63.581 62.300 0.080 0.000 1.049 307 V CB -0.272 31.591 31.823 0.067 0.000 0.672 307 V HN 0.315 nan 8.190 nan 0.000 0.457 308 L N -0.456 120.817 121.223 0.085 0.000 2.079 308 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 308 L C 2.660 179.562 176.870 0.054 0.000 1.081 308 L CA 1.659 56.549 54.840 0.084 0.000 0.752 308 L CB -0.541 41.564 42.059 0.077 0.000 0.896 308 L HN 0.397 nan 8.230 nan 0.000 0.433 309 Q N -1.311 118.515 119.800 0.044 0.000 2.119 309 Q HA -0.250 4.089 4.340 -0.000 0.000 0.201 309 Q C 2.084 178.111 176.000 0.045 0.000 0.972 309 Q CA 1.747 57.556 55.803 0.010 0.000 0.847 309 Q CB -0.200 28.547 28.738 0.014 0.000 0.903 309 Q HN 0.481 nan 8.270 nan 0.000 0.433 310 Y N 0.866 121.160 120.300 -0.010 0.000 2.242 310 Y HA -0.184 4.366 4.550 -0.000 0.000 0.291 310 Y C 1.798 177.707 175.900 0.016 0.000 1.137 310 Y CA 1.292 59.390 58.100 -0.002 0.000 1.181 310 Y CB 0.009 38.465 38.460 -0.006 0.000 0.989 310 Y HN 0.020 nan 8.280 nan 0.000 0.527 311 I N -0.381 120.260 120.570 0.119 0.000 2.315 311 I HA -0.161 4.008 4.170 -0.000 0.000 0.248 311 I C 1.885 178.050 176.117 0.080 0.000 1.117 311 I CA 1.166 62.518 61.300 0.086 0.000 1.404 311 I CB -0.692 37.360 38.000 0.087 0.000 1.071 311 I HN 0.312 nan 8.210 nan 0.000 0.419 312 G N 1.750 110.584 108.800 0.057 0.000 3.392 312 G HA2 0.144 4.104 3.960 -0.000 0.000 0.247 312 G HA3 0.144 4.104 3.960 -0.000 0.000 0.247 312 G C 0.268 175.237 174.900 0.114 0.000 1.161 312 G CA 0.129 45.305 45.100 0.127 0.000 1.739 312 G HN 0.368 nan 8.290 nan 0.000 0.619 313 T N -4.403 110.158 114.554 0.012 0.000 2.906 313 T HA 0.632 4.982 4.350 -0.000 0.000 0.295 313 T C 1.246 175.894 174.700 -0.086 0.000 1.075 313 T CA 0.067 62.102 62.100 -0.109 0.000 1.005 313 T CB 1.909 70.653 68.868 -0.207 0.000 1.136 313 T HN 0.170 nan 8.240 nan 0.000 0.498 314 A N 0.462 123.205 122.820 -0.128 0.000 1.972 314 A HA -0.049 4.270 4.320 -0.000 0.000 0.219 314 A C 2.141 179.688 177.584 -0.062 0.000 1.169 314 A CA 1.922 53.910 52.037 -0.081 0.000 0.635 314 A CB -1.019 17.920 19.000 -0.102 0.000 0.810 314 A HN 1.029 nan 8.150 nan 0.000 0.446 315 E N -0.000 120.136 120.200 -0.105 0.000 2.051 315 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 315 E C 2.124 178.672 176.600 -0.088 0.000 0.991 315 E CA 1.157 57.493 56.400 -0.106 0.000 0.799 315 E CB -0.278 29.332 29.700 -0.150 0.000 0.748 315 E HN 0.527 nan 8.360 nan 0.000 0.449 316 A N 0.930 123.661 122.820 -0.148 0.000 1.930 316 A HA -0.205 4.114 4.320 -0.000 0.000 0.217 316 A C 1.916 179.566 177.584 0.110 0.000 1.175 316 A CA 1.610 53.609 52.037 -0.063 0.000 0.627 316 A CB -0.464 18.450 19.000 -0.144 0.000 0.815 316 A HN 0.350 nan 8.150 nan 0.000 0.443 317 E N -0.211 120.060 120.200 0.119 0.000 2.072 317 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 317 E C 2.339 179.058 176.600 0.199 0.000 0.985 317 E CA 0.909 57.441 56.400 0.220 0.000 0.801 317 E CB -0.290 29.544 29.700 0.223 0.000 0.750 317 E HN 0.608 nan 8.360 nan 0.000 0.452 318 A N 1.556 124.426 122.820 0.084 0.000 1.902 318 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 318 A C 2.388 179.993 177.584 0.036 0.000 1.181 318 A CA 1.712 53.757 52.037 0.013 0.000 0.623 318 A CB -0.636 18.325 19.000 -0.065 0.000 0.818 318 A HN 0.292 nan 8.150 nan 0.000 0.443 319 A N -1.242 121.616 122.820 0.064 0.000 1.877 319 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 319 A C 2.080 179.718 177.584 0.091 0.000 1.186 319 A CA 1.595 53.670 52.037 0.063 0.000 0.620 319 A CB -0.737 18.313 19.000 0.084 0.000 0.822 319 A HN 0.687 nan 8.150 nan 0.000 0.443 320 F N 0.336 120.306 119.950 0.034 0.000 2.234 320 F HA -0.002 4.525 4.527 -0.000 0.000 0.299 320 F C 1.509 177.289 175.800 -0.033 0.000 1.087 320 F CA 1.340 59.358 58.000 0.029 0.000 1.340 320 F CB -0.030 39.046 39.000 0.127 0.000 1.031 320 F HN 0.098 nan 8.300 nan 0.000 0.500 321 L N 0.099 121.395 121.223 0.120 0.000 2.612 321 L HA 0.011 4.350 4.340 -0.000 0.000 0.230 321 L C 1.923 178.737 176.870 -0.093 0.000 1.140 321 L CA 0.118 54.961 54.840 0.006 0.000 0.896 321 L CB -0.534 41.648 42.059 0.206 0.000 1.065 321 L HN 0.028 nan 8.230 nan 0.000 0.447 322 K N 0.412 120.740 120.400 -0.119 0.000 2.074 322 K HA -0.179 4.140 4.320 -0.000 0.000 0.209 322 K C 1.770 178.259 176.600 -0.186 0.000 1.048 322 K CA 2.038 58.251 56.287 -0.124 0.000 0.926 322 K CB -0.253 32.181 32.500 -0.110 0.000 0.713 322 K HN 0.423 nan 8.250 nan 0.000 0.444 323 T N -1.830 112.550 114.554 -0.290 0.000 3.092 323 T HA 0.059 4.409 4.350 -0.000 0.000 0.258 323 T C 0.049 174.383 174.700 -0.609 0.000 1.031 323 T CA -0.476 61.392 62.100 -0.386 0.000 0.925 323 T CB 0.196 68.870 68.868 -0.323 0.000 1.036 323 T HN -0.086 nan 8.240 nan 0.000 0.544 324 D N 0.861 120.950 120.400 -0.518 0.000 2.274 324 D HA 0.219 4.859 4.640 -0.000 0.000 0.239 324 D C 0.253 176.203 176.300 -0.583 0.000 1.104 324 D CA -0.373 53.306 54.000 -0.535 0.000 0.840 324 D CB 1.186 41.764 40.800 -0.369 0.000 1.100 324 D HN 0.377 nan 8.370 nan 0.000 0.477 325 H N 1.976 120.682 119.070 -0.608 0.000 2.525 325 H HA 0.109 4.665 4.556 -0.000 0.000 0.275 325 H C 0.614 175.175 175.328 -1.278 0.000 0.984 325 H CA 0.685 56.085 56.048 -1.080 0.000 1.264 325 H CB 0.628 29.503 29.762 -1.478 0.000 1.432 325 H HN 0.502 nan 8.280 nan 0.000 0.549 326 W N 0.135 121.422 121.300 -0.021 0.000 3.283 326 W HA 0.137 4.797 4.660 -0.000 0.000 0.235 326 W C 0.043 176.534 176.519 -0.047 0.000 1.123 326 W CA -0.623 56.687 57.345 -0.058 0.000 1.534 326 W CB 0.446 29.826 29.460 -0.133 0.000 0.839 326 W HN -0.166 nan 8.180 nan 0.000 0.734 327 D N 1.675 122.125 120.400 0.084 0.000 2.382 327 D HA 0.235 4.875 4.640 -0.000 0.000 0.240 327 D C 0.108 176.458 176.300 0.084 0.000 1.146 327 D CA 0.631 54.712 54.000 0.135 0.000 0.897 327 D CB 1.754 42.540 40.800 -0.024 0.000 1.197 327 D HN -0.108 nan 8.370 nan 0.000 0.432 328 V N -1.952 118.071 119.914 0.182 0.000 2.925 328 V HA 0.766 4.886 4.120 -0.000 0.000 0.311 328 V C 0.371 176.663 176.094 0.331 0.000 1.104 328 V CA -1.062 61.316 62.300 0.130 0.000 0.954 328 V CB 1.567 33.328 31.823 -0.103 0.000 1.022 328 V HN 0.511 nan 8.190 nan 0.000 0.427 329 G N 1.876 110.922 108.800 0.410 0.000 2.544 329 G HA2 0.402 4.362 3.960 -0.000 0.000 0.242 329 G HA3 0.402 4.362 3.960 -0.000 0.000 0.242 329 G C 0.437 175.533 174.900 0.327 0.000 1.247 329 G CA -0.619 44.712 45.100 0.383 0.000 0.840 329 G HN 0.847 nan 8.290 nan 0.000 0.578 330 L N 0.991 122.430 121.223 0.361 0.000 2.509 330 L HA 0.133 4.473 4.340 -0.000 0.000 0.222 330 L C 2.120 179.188 176.870 0.331 0.000 1.123 330 L CA 0.521 55.593 54.840 0.385 0.000 0.856 330 L CB -0.959 41.387 42.059 0.478 0.000 0.985 330 L HN 0.617 nan 8.230 nan 0.000 0.456 331 A N 0.982 123.895 122.820 0.155 0.000 2.566 331 A HA -0.105 4.214 4.320 -0.000 0.000 0.245 331 A C 0.472 178.025 177.584 -0.052 0.000 1.056 331 A CA 0.065 51.980 52.037 -0.203 0.000 0.757 331 A CB -0.722 18.155 19.000 -0.206 0.000 0.979 331 A HN 0.435 nan 8.150 nan 0.000 0.508 332 N N 1.474 120.115 118.700 -0.098 0.000 2.332 332 N HA 0.241 4.981 4.740 -0.000 0.000 0.274 332 N C 1.355 176.875 175.510 0.018 0.000 1.351 332 N CA 1.501 54.551 53.050 0.000 0.000 0.875 332 N CB 0.091 38.569 38.487 -0.015 0.000 1.140 332 N HN 1.186 nan 8.380 nan 0.000 0.489 333 G N 2.202 111.040 108.800 0.062 0.000 2.175 333 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.265 333 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.265 333 G C 0.187 175.133 174.900 0.078 0.000 0.979 333 G CA 0.188 45.329 45.100 0.069 0.000 0.663 333 G HN 0.587 nan 8.290 nan 0.000 0.533 334 L N 1.714 122.986 121.223 0.082 0.000 2.534 334 L HA 0.442 4.782 4.340 -0.000 0.000 0.271 334 L C 0.185 177.145 176.870 0.149 0.000 1.178 334 L CA -0.024 54.860 54.840 0.074 0.000 0.907 334 L CB 0.146 42.241 42.059 0.059 0.000 1.164 334 L HN 0.141 nan 8.230 nan 0.000 0.482 335 I N 6.587 127.195 120.570 0.063 0.000 2.371 335 I HA 0.376 4.546 4.170 -0.000 0.000 0.282 335 I C 0.545 176.527 176.117 -0.224 0.000 1.031 335 I CA -0.449 60.889 61.300 0.064 0.000 1.180 335 I CB 0.493 38.552 38.000 0.098 0.000 1.336 335 I HN 0.784 nan 8.210 nan 0.000 0.467 336 A N 9.567 131.916 122.820 -0.786 0.000 2.371 336 A HA 0.545 4.865 4.320 -0.000 0.000 0.257 336 A C -1.246 176.052 177.584 -0.476 0.000 1.089 336 A CA -0.984 50.617 52.037 -0.726 0.000 0.794 336 A CB 0.003 18.398 19.000 -1.008 0.000 1.029 336 A HN 0.565 nan 8.150 nan 0.000 0.488 337 P HA -0.095 nan 4.420 nan 0.000 0.230 337 P C 1.095 178.341 177.300 -0.089 0.000 1.158 337 P CA 1.676 64.699 63.100 -0.128 0.000 0.769 337 P CB -0.166 31.479 31.700 -0.091 0.000 0.807 338 T N -5.701 108.781 114.554 -0.120 0.000 3.081 338 T HA -0.006 4.344 4.350 -0.000 0.000 0.255 338 T C 0.770 175.530 174.700 0.101 0.000 1.113 338 T CA -0.139 61.947 62.100 -0.024 0.000 1.082 338 T CB -0.767 68.083 68.868 -0.031 0.000 0.939 338 T HN -0.150 nan 8.240 nan 0.000 0.506 339 Y N 4.534 124.830 120.300 -0.008 0.000 2.597 339 Y HA 0.319 4.868 4.550 -0.000 0.000 0.336 339 Y C 1.017 176.917 175.900 0.001 0.000 1.216 339 Y CA -1.774 56.327 58.100 0.001 0.000 1.463 339 Y CB -0.035 38.444 38.460 0.032 0.000 1.303 339 Y HN 0.415 nan 8.280 nan 0.000 0.576 340 N N 0.499 119.282 118.700 0.138 0.000 2.418 340 N HA 0.088 4.828 4.740 -0.000 0.000 0.283 340 N C 0.238 175.810 175.510 0.104 0.000 1.267 340 N CA -0.363 52.736 53.050 0.081 0.000 0.975 340 N CB 0.431 38.929 38.487 0.018 0.000 1.167 340 N HN 0.351 nan 8.380 nan 0.000 0.581 341 D N -0.554 119.900 120.400 0.090 0.000 2.178 341 D HA -0.044 4.596 4.640 -0.000 0.000 0.202 341 D C 1.734 178.098 176.300 0.106 0.000 0.974 341 D CA 0.802 54.848 54.000 0.077 0.000 0.841 341 D CB -0.062 40.763 40.800 0.042 0.000 0.953 341 D HN 0.419 nan 8.370 nan 0.000 0.478 342 I N 0.917 121.600 120.570 0.188 0.000 2.252 342 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 342 I C 2.266 178.569 176.117 0.311 0.000 1.102 342 I CA 1.076 62.578 61.300 0.336 0.000 1.385 342 I CB -0.904 37.373 38.000 0.463 0.000 1.064 342 I HN 0.096 nan 8.210 nan 0.000 0.414 343 Q N 0.702 120.594 119.800 0.154 0.000 2.084 343 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 343 Q C 2.233 178.192 176.000 -0.068 0.000 0.978 343 Q CA 1.475 57.236 55.803 -0.071 0.000 0.844 343 Q CB -0.040 28.470 28.738 -0.380 0.000 0.898 343 Q HN 0.483 nan 8.270 nan 0.000 0.426 344 K N 0.679 121.109 120.400 0.050 0.000 2.057 344 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 344 K C 2.013 178.667 176.600 0.090 0.000 1.049 344 K CA 1.093 57.445 56.287 0.108 0.000 0.931 344 K CB -0.060 32.513 32.500 0.122 0.000 0.714 344 K HN -0.004 nan 8.250 nan 0.000 0.440 345 K N 0.611 121.052 120.400 0.067 0.000 2.217 345 K HA -0.030 4.290 4.320 -0.000 0.000 0.202 345 K C 2.005 178.751 176.600 0.244 0.000 1.051 345 K CA 0.947 57.234 56.287 0.000 0.000 0.952 345 K CB 0.175 32.455 32.500 -0.367 0.000 0.736 345 K HN -0.031 nan 8.250 nan 0.000 0.453 346 S N 0.312 116.246 115.700 0.391 0.000 2.356 346 S HA -0.129 4.341 4.470 -0.000 0.000 0.223 346 S C 1.866 176.589 174.600 0.205 0.000 1.032 346 S CA 1.347 59.760 58.200 0.354 0.000 1.005 346 S CB -0.174 63.154 63.200 0.214 0.000 0.867 346 S HN 0.103 nan 8.310 nan 0.000 0.449 347 V N 1.998 121.995 119.914 0.139 0.000 2.332 347 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 347 V C 2.599 178.778 176.094 0.141 0.000 1.055 347 V CA 1.784 64.170 62.300 0.143 0.000 1.038 347 V CB -1.221 30.702 31.823 0.167 0.000 0.651 347 V HN 0.545 nan 8.190 nan 0.000 0.450 348 A N -0.469 122.428 122.820 0.130 0.000 1.855 348 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 348 A C 2.228 179.881 177.584 0.115 0.000 1.191 348 A CA 1.554 53.652 52.037 0.103 0.000 0.613 348 A CB -0.408 18.632 19.000 0.066 0.000 0.829 348 A HN 0.498 nan 8.150 nan 0.000 0.442 349 E N 0.043 120.337 120.200 0.156 0.000 2.072 349 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 349 E C 2.005 178.697 176.600 0.154 0.000 0.982 349 E CA 0.943 57.448 56.400 0.175 0.000 0.803 349 E CB -0.469 29.405 29.700 0.290 0.000 0.755 349 E HN 0.708 nan 8.360 nan 0.000 0.453 350 I N 0.849 121.515 120.570 0.160 0.000 2.286 350 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 350 I C 2.403 178.592 176.117 0.119 0.000 1.115 350 I CA 1.296 62.676 61.300 0.133 0.000 1.392 350 I CB -0.514 37.567 38.000 0.134 0.000 1.065 350 I HN 0.106 nan 8.210 nan 0.000 0.418 351 G N 0.829 109.702 108.800 0.122 0.000 2.448 351 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 351 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 351 G C 1.682 176.634 174.900 0.087 0.000 1.127 351 G CA 0.475 45.642 45.100 0.111 0.000 0.766 351 G HN 0.357 nan 8.290 nan 0.000 0.552 352 K N -0.712 119.734 120.400 0.078 0.000 2.418 352 K HA 0.114 4.433 4.320 -0.000 0.000 0.195 352 K C 0.561 177.179 176.600 0.031 0.000 1.035 352 K CA -0.329 55.989 56.287 0.053 0.000 1.003 352 K CB 0.065 32.596 32.500 0.052 0.000 0.793 352 K HN 0.190 nan 8.250 nan 0.000 0.494 353 C N 2.005 121.331 119.300 0.044 0.000 2.653 353 C HA 0.049 4.509 4.460 -0.000 0.000 0.421 353 C C 1.964 176.954 174.990 -0.001 0.000 1.334 353 C CA -0.400 58.627 59.018 0.014 0.000 1.885 353 C CB 0.612 28.386 27.740 0.057 0.000 2.645 353 C HN 0.488 nan 8.230 nan 0.000 0.601 354 K N 1.320 121.679 120.400 -0.067 0.000 2.062 354 K HA -0.003 4.317 4.320 -0.000 0.000 0.205 354 K C 0.502 177.120 176.600 0.030 0.000 1.051 354 K CA 1.163 57.433 56.287 -0.028 0.000 0.941 354 K CB 0.159 32.604 32.500 -0.092 0.000 0.719 354 K HN 0.695 nan 8.250 nan 0.000 0.440 355 S N -0.491 115.265 115.700 0.092 0.000 2.569 355 S HA 0.460 4.930 4.470 -0.000 0.000 0.280 355 S C -1.563 173.013 174.600 -0.041 0.000 1.111 355 S CA -0.880 57.240 58.200 -0.133 0.000 0.887 355 S CB 2.529 65.273 63.200 -0.761 0.000 1.095 355 S HN -0.055 nan 8.310 nan 0.000 0.476 356 V N 3.034 122.900 119.914 -0.081 0.000 2.407 356 V HA 0.471 4.591 4.120 -0.000 0.000 0.291 356 V C 0.335 176.506 176.094 0.128 0.000 1.018 356 V CA -0.527 61.803 62.300 0.051 0.000 0.842 356 V CB 1.472 33.335 31.823 0.067 0.000 0.996 356 V HN 1.039 nan 8.190 nan 0.000 0.426 357 S N 4.881 120.716 115.700 0.225 0.000 2.641 357 S HA 0.377 4.847 4.470 -0.000 0.000 0.261 357 S C 0.167 174.844 174.600 0.129 0.000 1.257 357 S CA -0.538 57.828 58.200 0.276 0.000 0.983 357 S CB 1.139 64.477 63.200 0.230 0.000 0.990 357 S HN 0.611 nan 8.310 nan 0.000 0.572 358 Q N -0.162 119.704 119.800 0.110 0.000 2.135 358 Q HA 0.383 4.723 4.340 -0.000 0.000 0.231 358 Q C -0.736 175.318 176.000 0.090 0.000 0.817 358 Q CA -0.406 55.442 55.803 0.075 0.000 1.073 358 Q CB -0.274 28.524 28.738 0.099 0.000 1.176 358 Q HN 0.664 nan 8.270 nan 0.000 0.478 359 F N 0.370 120.229 119.950 -0.153 0.000 2.177 359 F HA -0.385 4.142 4.527 -0.001 0.000 0.339 359 F C 1.200 176.949 175.800 -0.084 0.000 1.260 359 F CA 0.549 58.410 58.000 -0.232 0.000 0.998 359 F CB 0.157 38.951 39.000 -0.344 0.000 4.007 359 F HN 0.175 nan 8.300 nan 0.000 0.261 360 M N 2.208 121.288 119.600 -0.866 0.000 2.108 360 M HA -0.172 4.308 4.480 -0.000 0.000 0.261 360 M C 1.707 177.894 176.300 -0.188 0.000 1.066 360 M CA 2.521 57.575 55.300 -0.410 0.000 1.107 360 M CB -0.379 31.949 32.600 -0.453 0.000 1.356 360 M HN 0.697 nan 8.290 nan 0.000 0.406 361 D N -0.186 120.149 120.400 -0.109 0.000 2.378 361 D HA -0.082 4.558 4.640 -0.000 0.000 0.222 361 D C 1.119 177.421 176.300 0.002 0.000 0.980 361 D CA 1.275 55.283 54.000 0.013 0.000 0.907 361 D CB -0.163 40.706 40.800 0.115 0.000 0.899 361 D HN 0.428 nan 8.370 nan 0.000 0.527 362 A N -0.209 122.622 122.820 0.018 0.000 2.211 362 A HA 0.112 4.431 4.320 -0.000 0.000 0.208 362 A C 1.619 179.274 177.584 0.117 0.000 1.250 362 A CA 0.033 52.108 52.037 0.062 0.000 0.935 362 A CB 0.456 19.459 19.000 0.004 0.000 0.982 362 A HN -0.011 nan 8.150 nan 0.000 0.490 363 D N -0.262 120.177 120.400 0.064 0.000 2.213 363 D HA 0.041 4.681 4.640 -0.000 0.000 0.205 363 D C 0.917 177.281 176.300 0.106 0.000 0.961 363 D CA 1.181 55.227 54.000 0.077 0.000 0.853 363 D CB 0.305 41.106 40.800 0.002 0.000 0.967 363 D HN 0.357 nan 8.370 nan 0.000 0.496 364 T N -0.437 114.121 114.554 0.007 0.000 2.870 364 T HA 0.417 4.766 4.350 -0.000 0.000 0.277 364 T C -0.213 174.297 174.700 -0.316 0.000 1.000 364 T CA -0.799 61.267 62.100 -0.056 0.000 0.982 364 T CB 1.400 70.302 68.868 0.057 0.000 1.249 364 T HN -0.144 nan 8.240 nan 0.000 0.589 365 V N 1.337 120.913 119.914 -0.564 0.000 2.775 365 V HA 0.411 4.531 4.120 -0.000 0.000 0.299 365 V C -1.898 174.012 176.094 -0.305 0.000 1.062 365 V CA -1.272 60.676 62.300 -0.587 0.000 1.063 365 V CB 0.559 31.901 31.823 -0.801 0.000 0.994 365 V HN 0.693 nan 8.190 nan 0.000 0.483 366 P HA -0.095 nan 4.420 nan 0.000 0.217 366 P C 0.877 178.103 177.300 -0.124 0.000 1.148 366 P CA 1.579 64.612 63.100 -0.112 0.000 0.828 366 P CB 0.131 31.796 31.700 -0.059 0.000 0.783 367 D N -1.784 118.506 120.400 -0.182 0.000 2.144 367 D HA -0.120 4.519 4.640 -0.000 0.000 0.200 367 D C 1.759 177.950 176.300 -0.181 0.000 0.978 367 D CA 1.080 54.975 54.000 -0.174 0.000 0.833 367 D CB -0.550 40.123 40.800 -0.210 0.000 0.961 367 D HN 0.087 nan 8.370 nan 0.000 0.470 368 M N 0.751 120.221 119.600 -0.217 0.000 2.156 368 M HA 0.084 4.564 4.480 -0.000 0.000 0.264 368 M C 1.906 178.122 176.300 -0.141 0.000 1.067 368 M CA 1.067 56.269 55.300 -0.163 0.000 1.131 368 M CB -0.449 32.123 32.600 -0.047 0.000 1.368 368 M HN -0.035 nan 8.290 nan 0.000 0.416 369 A N 0.481 123.237 122.820 -0.105 0.000 1.892 369 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 369 A C 2.027 179.578 177.584 -0.055 0.000 1.188 369 A CA 2.241 54.232 52.037 -0.076 0.000 0.631 369 A CB -1.168 17.805 19.000 -0.046 0.000 0.822 369 A HN 0.625 nan 8.150 nan 0.000 0.447 370 N N 0.354 119.025 118.700 -0.047 0.000 2.069 370 N HA -0.157 4.583 4.740 -0.000 0.000 0.191 370 N C 1.934 177.406 175.510 -0.063 0.000 1.031 370 N CA 1.763 54.797 53.050 -0.027 0.000 0.852 370 N CB -0.744 37.726 38.487 -0.028 0.000 1.018 370 N HN 0.472 nan 8.380 nan 0.000 0.423 371 A N 1.114 123.865 122.820 -0.116 0.000 1.958 371 A HA -0.170 4.150 4.320 -0.000 0.000 0.221 371 A C 2.096 179.565 177.584 -0.191 0.000 1.178 371 A CA 1.576 53.518 52.037 -0.158 0.000 0.642 371 A CB -0.393 18.482 19.000 -0.208 0.000 0.816 371 A HN 0.159 nan 8.150 nan 0.000 0.453 372 M N -0.748 118.717 119.600 -0.224 0.000 2.394 372 M HA 0.068 4.548 4.480 -0.000 0.000 0.264 372 M C 1.984 178.224 176.300 -0.101 0.000 1.073 372 M CA 0.638 55.784 55.300 -0.256 0.000 1.111 372 M CB -1.184 31.213 32.600 -0.338 0.000 1.401 372 M HN 0.444 nan 8.290 nan 0.000 0.448 373 I N 0.103 120.652 120.570 -0.035 0.000 2.127 373 I HA -0.336 3.834 4.170 -0.000 0.000 0.241 373 I C 2.400 178.530 176.117 0.023 0.000 1.075 373 I CA 1.274 62.596 61.300 0.037 0.000 1.334 373 I CB -0.399 37.642 38.000 0.070 0.000 1.040 373 I HN 0.219 nan 8.210 nan 0.000 0.405 374 K N 0.517 120.910 120.400 -0.013 0.000 2.217 374 K HA -0.021 4.299 4.320 -0.000 0.000 0.202 374 K C 2.069 178.651 176.600 -0.029 0.000 1.051 374 K CA 1.060 57.337 56.287 -0.017 0.000 0.952 374 K CB -0.179 32.303 32.500 -0.029 0.000 0.736 374 K HN 0.364 nan 8.250 nan 0.000 0.453 375 L N 0.289 121.476 121.223 -0.060 0.000 2.072 375 L HA -0.067 4.272 4.340 -0.000 0.000 0.205 375 L C 2.374 179.229 176.870 -0.026 0.000 1.079 375 L CA 0.847 55.638 54.840 -0.080 0.000 0.752 375 L CB -0.353 41.612 42.059 -0.156 0.000 0.906 375 L HN 0.039 nan 8.230 nan 0.000 0.436 376 I N -0.455 120.137 120.570 0.037 0.000 2.315 376 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 376 I C 2.586 178.785 176.117 0.137 0.000 1.117 376 I CA 1.203 62.593 61.300 0.150 0.000 1.404 376 I CB -0.173 37.983 38.000 0.260 0.000 1.071 376 I HN 0.354 nan 8.210 nan 0.000 0.419 377 Q N 0.057 119.910 119.800 0.089 0.000 2.124 377 Q HA -0.281 4.059 4.340 -0.000 0.000 0.202 377 Q C 2.224 178.236 176.000 0.021 0.000 0.977 377 Q CA 1.453 57.292 55.803 0.060 0.000 0.850 377 Q CB -0.137 28.622 28.738 0.034 0.000 0.901 377 Q HN 0.526 nan 8.270 nan 0.000 0.429 378 Q N -0.235 119.566 119.800 0.003 0.000 2.084 378 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 378 Q C 1.875 177.850 176.000 -0.042 0.000 0.978 378 Q CA 1.235 57.020 55.803 -0.029 0.000 0.844 378 Q CB -0.090 28.622 28.738 -0.043 0.000 0.898 378 Q HN 0.349 nan 8.270 nan 0.000 0.426 379 F N 0.985 120.821 119.950 -0.190 0.000 2.095 379 F HA -0.235 4.292 4.527 0.000 0.000 0.298 379 F C 1.846 177.519 175.800 -0.212 0.000 1.104 379 F CA 1.502 59.346 58.000 -0.261 0.000 1.232 379 F CB -0.252 38.513 39.000 -0.391 0.000 0.987 379 F HN 0.032 nan 8.300 nan 0.000 0.475 380 I N 0.111 120.586 120.570 -0.159 0.000 2.264 380 I HA -0.307 3.863 4.170 -0.000 0.000 0.248 380 I C 2.291 178.310 176.117 -0.164 0.000 1.111 380 I CA 1.663 62.865 61.300 -0.163 0.000 1.382 380 I CB -0.620 37.451 38.000 0.119 0.000 1.060 380 I HN 0.237 nan 8.210 nan 0.000 0.418 381 D N 0.367 120.693 120.400 -0.123 0.000 2.144 381 D HA -0.183 4.456 4.640 -0.000 0.000 0.200 381 D C 1.246 177.457 176.300 -0.148 0.000 0.978 381 D CA 1.183 55.124 54.000 -0.098 0.000 0.833 381 D CB 0.298 41.058 40.800 -0.067 0.000 0.961 381 D HN 0.306 nan 8.370 nan 0.000 0.470 382 Q N -0.024 119.641 119.800 -0.225 0.000 3.605 382 Q HA 0.200 4.540 4.340 -0.000 0.000 0.222 382 Q C -2.663 173.125 176.000 -0.355 0.000 0.915 382 Q CA -1.305 54.364 55.803 -0.224 0.000 0.731 382 Q CB 2.006 30.663 28.738 -0.135 0.000 1.423 382 Q HN -0.102 nan 8.270 nan 0.000 0.446 383 P HA 0.079 nan 4.420 nan 0.000 0.231 383 P C -0.707 176.412 177.300 -0.301 0.000 1.811 383 P CA 0.232 62.812 63.100 -0.866 0.000 1.051 383 P CB 0.057 31.108 31.700 -1.082 0.000 1.951 384 T N -1.091 113.378 114.554 -0.141 0.000 2.942 384 T HA 0.479 4.828 4.350 -0.000 0.000 0.289 384 T C -2.133 172.599 174.700 0.052 0.000 1.044 384 T CA -2.492 59.594 62.100 -0.023 0.000 1.023 384 T CB 1.477 70.322 68.868 -0.038 0.000 1.123 384 T HN -0.230 nan 8.240 nan 0.000 0.512 385 P HA -0.081 nan 4.420 nan 0.000 0.218 385 P C 1.344 178.671 177.300 0.044 0.000 1.148 385 P CA 0.917 64.061 63.100 0.075 0.000 0.822 385 P CB 0.186 31.923 31.700 0.063 0.000 0.784 386 E N -0.834 119.379 120.200 0.021 0.000 2.072 386 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 386 E C 1.450 178.045 176.600 -0.008 0.000 0.985 386 E CA 1.508 57.911 56.400 0.005 0.000 0.801 386 E CB -0.398 29.300 29.700 -0.004 0.000 0.750 386 E HN 0.104 nan 8.360 nan 0.000 0.452 387 T N 1.354 115.899 114.554 -0.016 0.000 2.821 387 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 387 T C 1.894 176.566 174.700 -0.047 0.000 1.046 387 T CA 1.197 63.276 62.100 -0.035 0.000 1.139 387 T CB -0.166 68.669 68.868 -0.055 0.000 0.871 387 T HN 0.193 nan 8.240 nan 0.000 0.454 388 I N 1.462 122.025 120.570 -0.012 0.000 2.163 388 I HA -0.214 3.955 4.170 -0.000 0.000 0.243 388 I C 2.935 179.007 176.117 -0.075 0.000 1.085 388 I CA 1.248 62.485 61.300 -0.106 0.000 1.347 388 I CB -0.505 37.513 38.000 0.029 0.000 1.044 388 I HN 0.201 nan 8.210 nan 0.000 0.408 389 A N 0.266 123.080 122.820 -0.010 0.000 1.902 389 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 389 A C 2.384 179.962 177.584 -0.010 0.000 1.181 389 A CA 2.347 54.389 52.037 0.009 0.000 0.623 389 A CB -1.033 17.980 19.000 0.020 0.000 0.818 389 A HN 0.382 nan 8.150 nan 0.000 0.443 390 T N -0.401 114.135 114.554 -0.030 0.000 2.746 390 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 390 T C 1.886 176.549 174.700 -0.061 0.000 1.039 390 T CA 1.585 63.661 62.100 -0.038 0.000 1.142 390 T CB -0.384 68.459 68.868 -0.042 0.000 0.866 390 T HN 0.147 nan 8.240 nan 0.000 0.444 391 V N 1.480 121.329 119.914 -0.108 0.000 2.295 391 V HA -0.198 3.921 4.120 -0.000 0.000 0.246 391 V C 2.669 178.707 176.094 -0.094 0.000 1.049 391 V CA 1.640 63.847 62.300 -0.155 0.000 1.024 391 V CB -0.637 30.996 31.823 -0.317 0.000 0.648 391 V HN 0.504 nan 8.190 nan 0.000 0.447 392 Q N -0.348 119.434 119.800 -0.030 0.000 2.096 392 Q HA -0.298 4.042 4.340 -0.000 0.000 0.204 392 Q C 2.331 178.387 176.000 0.092 0.000 0.982 392 Q CA 1.966 57.835 55.803 0.110 0.000 0.850 392 Q CB -0.201 28.632 28.738 0.157 0.000 0.901 392 Q HN 0.488 nan 8.270 nan 0.000 0.422 393 K N 0.399 120.823 120.400 0.041 0.000 2.026 393 K HA -0.083 4.237 4.320 -0.000 0.000 0.208 393 K C 2.128 178.732 176.600 0.006 0.000 1.048 393 K CA 1.693 58.000 56.287 0.034 0.000 0.929 393 K CB -0.150 32.360 32.500 0.016 0.000 0.713 393 K HN -0.022 nan 8.250 nan 0.000 0.439 394 S N 0.290 115.970 115.700 -0.034 0.000 2.356 394 S HA -0.114 4.356 4.470 -0.000 0.000 0.223 394 S C 2.039 176.574 174.600 -0.109 0.000 1.032 394 S CA 1.107 59.267 58.200 -0.066 0.000 1.005 394 S CB -0.509 62.639 63.200 -0.086 0.000 0.867 394 S HN 0.514 nan 8.310 nan 0.000 0.449 395 A N 1.486 124.211 122.820 -0.160 0.000 1.908 395 A HA -0.169 4.150 4.320 -0.000 0.000 0.218 395 A C 2.068 179.521 177.584 -0.218 0.000 1.181 395 A CA 1.973 53.795 52.037 -0.360 0.000 0.627 395 A CB -0.633 18.031 19.000 -0.561 0.000 0.818 395 A HN 0.447 nan 8.150 nan 0.000 0.445 396 E N 0.541 120.769 120.200 0.047 0.000 2.106 396 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 396 E C 1.346 178.000 176.600 0.090 0.000 0.984 396 E CA 1.585 58.099 56.400 0.190 0.000 0.806 396 E CB -0.312 29.527 29.700 0.232 0.000 0.750 396 E HN 0.535 nan 8.360 nan 0.000 0.458 397 D N 0.261 120.678 120.400 0.028 0.000 2.104 397 D HA -0.169 4.471 4.640 -0.000 0.000 0.194 397 D C 1.937 178.226 176.300 -0.017 0.000 0.994 397 D CA 1.297 55.303 54.000 0.010 0.000 0.830 397 D CB -0.292 40.502 40.800 -0.010 0.000 0.959 397 D HN 0.359 nan 8.370 nan 0.000 0.452 398 Q N -0.050 119.712 119.800 -0.063 0.000 2.172 398 Q HA 0.040 4.379 4.340 -0.000 0.000 0.200 398 Q C 2.115 178.068 176.000 -0.078 0.000 0.964 398 Q CA 1.101 56.852 55.803 -0.087 0.000 0.855 398 Q CB -0.004 28.653 28.738 -0.134 0.000 0.918 398 Q HN 0.219 nan 8.270 nan 0.000 0.444 399 A N 1.531 124.304 122.820 -0.078 0.000 1.898 399 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 399 A C 1.866 179.430 177.584 -0.033 0.000 1.181 399 A CA 1.220 53.229 52.037 -0.046 0.000 0.620 399 A CB -0.234 18.661 19.000 -0.176 0.000 0.819 399 A HN 0.143 nan 8.150 nan 0.000 0.442 400 K N -0.737 119.663 120.400 0.000 0.000 2.211 400 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 400 K C 1.924 178.563 176.600 0.065 0.000 1.047 400 K CA 1.740 58.081 56.287 0.090 0.000 0.935 400 K CB -0.276 32.288 32.500 0.107 0.000 0.728 400 K HN 0.511 nan 8.250 nan 0.000 0.452 401 T N 1.165 115.729 114.554 0.018 0.000 2.851 401 T HA 0.019 4.369 4.350 -0.000 0.000 0.262 401 T C 1.907 176.583 174.700 -0.040 0.000 1.043 401 T CA 0.756 62.851 62.100 -0.009 0.000 1.140 401 T CB -0.025 68.825 68.868 -0.030 0.000 0.872 401 T HN 0.098 nan 8.240 nan 0.000 0.446 402 I N -0.223 120.298 120.570 -0.082 0.000 2.202 402 I HA 0.003 4.172 4.170 -0.000 0.000 0.242 402 I C 0.231 176.170 176.117 -0.297 0.000 1.091 402 I CA 0.773 61.940 61.300 -0.223 0.000 1.368 402 I CB -0.153 37.646 38.000 -0.335 0.000 1.058 402 I HN 0.107 nan 8.210 nan 0.000 0.410 403 F N 1.781 121.659 119.950 -0.121 0.000 2.412 403 F HA 0.276 4.803 4.527 -0.000 0.000 0.348 403 F C 0.904 176.699 175.800 -0.010 0.000 1.102 403 F CA -0.219 57.745 58.000 -0.060 0.000 1.196 403 F CB 0.379 39.358 39.000 -0.034 0.000 1.144 403 F HN -0.132 nan 8.300 nan 0.000 0.541 404 R N 0.000 120.588 120.500 0.147 0.000 2.786 404 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 404 R CA 0.000 56.154 56.100 0.091 0.000 0.921 404 R CB 0.000 30.322 30.300 0.037 0.000 0.687 404 R HN 0.000 nan 8.270 nan 0.000 0.535