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 1q5k_1_A DATA FIRST_RESID 35 DATA SEQUENCE SKVTTVVATP GQGPDRPQEV SYTDTKVIGN GSFGVVYQAK LCDSGELVAI DATA SEQUENCE KKVLQDKRFK NRELQIMRKL DHCNIVRLRY FFYSSXXKKD EVYLNLVLDY DATA SEQUENCE VPETVYRVAR HYSRAKQTLP VIYVKLYMYQ LFRSLAYIHS FGICHRDIKP DATA SEQUENCE QNLLLDPDTA VLKLCDFGSA KQLVRGEPNV SYICSRYYRA PELIFGATDY DATA SEQUENCE TSSIDVWSAG CVLAELLLGQ PIFPGDSGVD QLVEIIKVLG TPTREQIREM DATA SEQUENCE NPXXXEFKFP QIKAHPWTKV FRPRTPPEAI ALCSRLLEYT PTARLTPLEA DATA SEQUENCE CAHSFFDELR DPNVKLPNGR DTPALFNFTT QELSSNPPLA TILIPPHARI 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.577 174.600 -0.039 0.000 1.055 35 S CA 0.000 58.185 58.200 -0.024 0.000 1.107 35 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 36 K N 0.973 121.347 120.400 -0.044 0.000 2.489 36 K HA 0.412 4.720 4.320 -0.021 0.000 0.278 36 K C -1.169 175.371 176.600 -0.101 0.000 1.000 36 K CA -0.081 56.165 56.287 -0.068 0.000 1.012 36 K CB 0.126 32.586 32.500 -0.067 0.000 0.903 36 K HN 0.446 nan 8.250 nan 0.000 0.485 37 V N 4.298 124.133 119.914 -0.132 0.000 2.384 37 V HA 0.182 4.289 4.120 -0.021 0.000 0.287 37 V C -0.342 175.583 176.094 -0.281 0.000 1.020 37 V CA -0.722 61.465 62.300 -0.189 0.000 0.850 37 V CB 1.671 33.407 31.823 -0.144 0.000 0.987 37 V HN 0.837 nan 8.190 nan 0.000 0.436 38 T N 3.648 117.906 114.554 -0.494 0.000 2.767 38 T HA 0.480 4.817 4.350 -0.021 0.000 0.284 38 T C 0.039 174.344 174.700 -0.659 0.000 0.973 38 T CA -0.257 61.468 62.100 -0.625 0.000 0.996 38 T CB 1.166 69.483 68.868 -0.918 0.000 0.927 38 T HN 0.676 nan 8.240 nan 0.000 0.456 39 T N 3.261 117.562 114.554 -0.421 0.000 2.792 39 T HA 0.678 5.015 4.350 -0.021 0.000 0.280 39 T C -0.112 174.390 174.700 -0.329 0.000 0.990 39 T CA -0.675 61.222 62.100 -0.340 0.000 0.960 39 T CB 1.138 69.869 68.868 -0.227 0.000 0.939 39 T HN 0.599 nan 8.240 nan 0.000 0.439 40 V N 0.335 120.026 119.914 -0.371 0.000 3.160 40 V HA 0.850 4.957 4.120 -0.021 0.000 0.310 40 V C -0.902 174.999 176.094 -0.322 0.000 1.181 40 V CA -1.051 61.002 62.300 -0.411 0.000 1.047 40 V CB 2.005 33.322 31.823 -0.843 0.000 1.068 40 V HN 0.528 nan 8.190 nan 0.000 0.441 41 V N 2.204 121.978 119.914 -0.235 0.000 2.294 41 V HA 0.806 4.913 4.120 -0.021 0.000 0.272 41 V C 0.619 176.630 176.094 -0.138 0.000 1.027 41 V CA 0.346 62.552 62.300 -0.158 0.000 0.823 41 V CB 0.424 32.199 31.823 -0.080 0.000 1.030 41 V HN 1.342 nan 8.190 nan 0.000 0.457 42 A N 3.717 126.424 122.820 -0.189 0.000 2.320 42 A HA 0.836 5.143 4.320 -0.021 0.000 0.334 42 A C 0.198 177.708 177.584 -0.124 0.000 1.147 42 A CA -0.512 51.449 52.037 -0.126 0.000 0.820 42 A CB 1.119 20.045 19.000 -0.123 0.000 1.218 42 A HN 0.619 nan 8.150 nan 0.000 0.482 43 T N 3.675 118.044 114.554 -0.309 0.000 2.767 43 T HA 0.483 4.821 4.350 -0.021 0.000 0.288 43 T C -2.614 172.009 174.700 -0.129 0.000 0.963 43 T CA -0.860 61.030 62.100 -0.349 0.000 1.019 43 T CB 0.994 69.375 68.868 -0.812 0.000 0.923 43 T HN 0.394 nan 8.240 nan 0.000 0.468 44 P HA 0.087 nan 4.420 nan 0.000 0.266 44 P C 1.186 178.517 177.300 0.052 0.000 1.195 44 P CA 0.059 63.166 63.100 0.012 0.000 0.768 44 P CB 0.427 32.126 31.700 -0.001 0.000 0.838 45 G N 2.359 111.158 108.800 -0.002 0.000 2.418 45 G HA2 -0.174 3.774 3.960 -0.021 0.000 0.217 45 G HA3 -0.174 3.774 3.960 -0.021 0.000 0.217 45 G C 0.315 175.250 174.900 0.058 0.000 1.158 45 G CA 0.888 46.048 45.100 0.100 0.000 0.771 45 G HN 0.516 nan 8.290 nan 0.000 0.545 46 Q N -1.902 117.892 119.800 -0.009 0.000 2.333 46 Q HA 0.574 4.901 4.340 -0.021 0.000 0.266 46 Q C 0.508 176.512 176.000 0.007 0.000 1.053 46 Q CA 0.096 55.895 55.803 -0.007 0.000 0.890 46 Q CB 1.658 30.377 28.738 -0.033 0.000 1.337 46 Q HN 0.602 nan 8.270 nan 0.000 0.474 47 G N 0.196 109.002 108.800 0.010 0.000 2.741 47 G HA2 -0.168 3.780 3.960 -0.021 0.000 0.222 47 G HA3 -0.168 3.780 3.960 -0.021 0.000 0.222 47 G C -2.394 172.525 174.900 0.032 0.000 1.364 47 G CA -1.024 44.086 45.100 0.016 0.000 0.866 47 G HN 0.504 nan 8.290 nan 0.000 0.555 48 P HA 0.351 nan 4.420 nan 0.000 0.269 48 P C -0.423 176.907 177.300 0.049 0.000 1.215 48 P CA -0.162 62.961 63.100 0.038 0.000 0.780 48 P CB 0.333 32.051 31.700 0.029 0.000 0.898 49 D N 2.393 122.829 120.400 0.060 0.000 2.489 49 D HA 0.046 4.674 4.640 -0.021 0.000 0.237 49 D C -0.024 176.301 176.300 0.042 0.000 1.212 49 D CA 0.442 54.483 54.000 0.069 0.000 1.058 49 D CB -0.252 40.603 40.800 0.093 0.000 1.098 49 D HN -0.051 nan 8.370 nan 0.000 0.509 50 R N 2.895 123.414 120.500 0.032 0.000 2.477 50 R HA 0.277 4.605 4.340 -0.021 0.000 0.285 50 R C -2.529 173.781 176.300 0.017 0.000 1.415 50 R CA -1.834 54.280 56.100 0.023 0.000 1.446 50 R CB 0.649 30.964 30.300 0.026 0.000 1.110 50 R HN 0.213 nan 8.270 nan 0.000 0.590 51 P HA -0.078 nan 4.420 nan 0.000 0.266 51 P C -0.387 176.902 177.300 -0.019 0.000 1.193 51 P CA 0.390 63.476 63.100 -0.024 0.000 0.770 51 P CB 0.589 32.269 31.700 -0.034 0.000 0.836 52 Q N -0.192 119.583 119.800 -0.042 0.000 2.456 52 Q HA 0.472 4.800 4.340 -0.021 0.000 0.284 52 Q C -1.142 174.781 176.000 -0.129 0.000 1.061 52 Q CA -1.061 54.708 55.803 -0.056 0.000 0.799 52 Q CB 1.734 30.466 28.738 -0.010 0.000 1.445 52 Q HN 0.305 nan 8.270 nan 0.000 0.411 53 E N 0.878 121.007 120.200 -0.118 0.000 2.316 53 E HA 0.351 4.688 4.350 -0.021 0.000 0.275 53 E C -0.929 175.553 176.600 -0.197 0.000 1.029 53 E CA -0.314 55.995 56.400 -0.153 0.000 0.871 53 E CB 1.487 31.119 29.700 -0.113 0.000 1.022 53 E HN 0.291 nan 8.360 nan 0.000 0.418 54 V N 2.775 122.534 119.914 -0.258 0.000 2.577 54 V HA 0.269 4.376 4.120 -0.021 0.000 0.303 54 V C -0.409 175.566 176.094 -0.198 0.000 1.042 54 V CA -0.682 61.458 62.300 -0.268 0.000 0.872 54 V CB 2.144 33.691 31.823 -0.460 0.000 0.998 54 V HN 0.593 nan 8.190 nan 0.000 0.423 55 S N 3.915 119.536 115.700 -0.133 0.000 2.501 55 S HA 0.895 5.353 4.470 -0.021 0.000 0.301 55 S C -1.152 173.430 174.600 -0.030 0.000 1.096 55 S CA -0.550 57.554 58.200 -0.160 0.000 1.063 55 S CB 1.501 64.611 63.200 -0.150 0.000 1.042 55 S HN 0.770 nan 8.310 nan 0.000 0.494 56 Y N -1.064 119.171 120.300 -0.108 0.000 2.655 56 Y HA 0.876 5.415 4.550 -0.020 0.000 0.336 56 Y C -0.299 175.562 175.900 -0.066 0.000 1.154 56 Y CA -0.901 57.156 58.100 -0.072 0.000 1.055 56 Y CB 1.226 39.654 38.460 -0.052 0.000 1.295 56 Y HN 0.595 nan 8.280 nan 0.000 0.465 57 T N -1.201 113.460 114.554 0.177 0.000 2.637 57 T HA 0.318 4.655 4.350 -0.021 0.000 0.303 57 T C -1.618 173.141 174.700 0.099 0.000 1.288 57 T CA -0.008 62.136 62.100 0.073 0.000 1.040 57 T CB 0.665 69.527 68.868 -0.010 0.000 1.644 57 T HN 0.874 nan 8.240 nan 0.000 0.480 58 D N 1.416 121.840 120.400 0.041 0.000 2.689 58 D HA -0.106 4.521 4.640 -0.021 0.000 0.237 58 D C -0.329 175.994 176.300 0.038 0.000 1.148 58 D CA 1.017 55.033 54.000 0.026 0.000 0.656 58 D CB -1.638 39.166 40.800 0.006 0.000 1.050 58 D HN 0.536 nan 8.370 nan 0.000 0.426 59 T N 1.059 115.651 114.554 0.064 0.000 2.870 59 T HA 0.338 4.676 4.350 -0.021 0.000 0.300 59 T C 0.781 175.530 174.700 0.082 0.000 0.989 59 T CA 0.044 62.189 62.100 0.076 0.000 1.139 59 T CB 1.283 70.189 68.868 0.063 0.000 0.920 59 T HN 0.095 nan 8.240 nan 0.000 0.537 60 K N 1.557 122.029 120.400 0.120 0.000 2.508 60 K HA 0.553 4.861 4.320 -0.021 0.000 0.260 60 K C -1.234 175.477 176.600 0.185 0.000 0.949 60 K CA -0.984 55.375 56.287 0.121 0.000 0.834 60 K CB 2.095 34.622 32.500 0.046 0.000 1.365 60 K HN 0.225 nan 8.250 nan 0.000 0.437 61 V N 3.383 123.375 119.914 0.130 0.000 2.530 61 V HA 0.128 4.236 4.120 -0.021 0.000 0.282 61 V C 1.045 177.121 176.094 -0.029 0.000 1.048 61 V CA 0.150 62.445 62.300 -0.009 0.000 0.997 61 V CB 0.728 32.522 31.823 -0.049 0.000 0.987 61 V HN 0.733 nan 8.190 nan 0.000 0.477 62 I N 2.584 123.111 120.570 -0.073 0.000 3.172 62 I HA 0.380 4.537 4.170 -0.021 0.000 0.278 62 I C 1.042 177.138 176.117 -0.036 0.000 1.174 62 I CA 0.766 62.062 61.300 -0.007 0.000 1.445 62 I CB 0.641 38.671 38.000 0.050 0.000 1.175 62 I HN 0.765 nan 8.210 nan 0.000 0.447 63 G N 0.680 109.419 108.800 -0.101 0.000 2.633 63 G HA2 0.271 4.219 3.960 -0.021 0.000 0.299 63 G HA3 0.271 4.219 3.960 -0.021 0.000 0.299 63 G C -1.741 173.082 174.900 -0.128 0.000 1.501 63 G CA -0.653 44.394 45.100 -0.089 0.000 0.887 63 G HN -0.027 nan 8.290 nan 0.000 0.561 64 N N 0.242 118.882 118.700 -0.100 0.000 2.457 64 N HA 0.604 5.332 4.740 -0.021 0.000 0.250 64 N C 0.504 175.976 175.510 -0.064 0.000 0.982 64 N CA 0.042 53.035 53.050 -0.095 0.000 0.941 64 N CB 2.046 40.488 38.487 -0.075 0.000 1.120 64 N HN 0.757 nan 8.380 nan 0.000 0.505 65 G N -0.541 108.231 108.800 -0.047 0.000 2.509 65 G HA2 0.300 4.247 3.960 -0.021 0.000 0.328 65 G HA3 0.300 4.247 3.960 -0.021 0.000 0.328 65 G C 0.914 175.801 174.900 -0.020 0.000 1.194 65 G CA -0.630 44.459 45.100 -0.019 0.000 0.967 65 G HN 0.489 nan 8.290 nan 0.000 0.488 66 S N -0.321 115.355 115.700 -0.040 0.000 2.359 66 S HA -0.122 4.336 4.470 -0.021 0.000 0.224 66 S C 1.620 176.090 174.600 -0.217 0.000 1.035 66 S CA 1.225 59.331 58.200 -0.157 0.000 1.018 66 S CB -0.451 62.604 63.200 -0.242 0.000 0.876 66 S HN 0.362 nan 8.310 nan 0.000 0.448 67 F N 2.791 122.747 119.950 0.010 0.000 2.731 67 F HA 0.481 4.995 4.527 -0.021 0.000 0.304 67 F C 1.503 177.328 175.800 0.042 0.000 1.133 67 F CA 0.424 58.440 58.000 0.027 0.000 1.380 67 F CB 0.128 39.142 39.000 0.023 0.000 1.079 67 F HN 0.625 nan 8.300 nan 0.000 0.550 68 G N -0.736 108.149 108.800 0.141 0.000 2.369 68 G HA2 0.272 4.219 3.960 -0.021 0.000 0.293 68 G HA3 0.272 4.219 3.960 -0.021 0.000 0.293 68 G C -1.942 172.969 174.900 0.019 0.000 1.301 68 G CA -1.071 44.096 45.100 0.112 0.000 0.913 68 G HN -0.163 nan 8.290 nan 0.000 0.540 69 V N -0.496 119.397 119.914 -0.036 0.000 2.667 69 V HA 0.740 4.848 4.120 -0.021 0.000 0.308 69 V C 0.164 176.084 176.094 -0.291 0.000 1.048 69 V CA -0.774 61.391 62.300 -0.226 0.000 0.928 69 V CB 1.719 33.301 31.823 -0.402 0.000 1.004 69 V HN 0.827 nan 8.190 nan 0.000 0.444 70 V N 3.900 123.601 119.914 -0.355 0.000 2.417 70 V HA 0.524 4.631 4.120 -0.021 0.000 0.291 70 V C -1.030 174.856 176.094 -0.348 0.000 1.024 70 V CA -0.642 61.528 62.300 -0.216 0.000 0.861 70 V CB 1.301 33.079 31.823 -0.075 0.000 0.985 70 V HN 0.743 nan 8.190 nan 0.000 0.436 71 Y N 1.967 122.268 120.300 0.000 0.000 2.587 71 Y HA 0.591 5.129 4.550 -0.019 0.000 0.337 71 Y C 0.248 176.136 175.900 -0.020 0.000 1.065 71 Y CA -0.710 57.384 58.100 -0.010 0.000 1.126 71 Y CB 1.544 39.991 38.460 -0.022 0.000 1.279 71 Y HN 0.517 nan 8.280 nan 0.000 0.489 72 Q N 1.358 121.230 119.800 0.120 0.000 2.309 72 Q HA 0.840 5.168 4.340 -0.021 0.000 0.264 72 Q C -1.595 174.377 176.000 -0.046 0.000 1.008 72 Q CA -0.789 54.984 55.803 -0.050 0.000 0.853 72 Q CB 1.849 30.459 28.738 -0.213 0.000 1.314 72 Q HN 0.866 nan 8.270 nan 0.000 0.448 73 A N 3.215 125.975 122.820 -0.101 0.000 2.593 73 A HA 0.633 4.940 4.320 -0.021 0.000 0.290 73 A C -1.805 175.751 177.584 -0.047 0.000 1.126 73 A CA -0.771 51.236 52.037 -0.050 0.000 0.695 73 A CB 1.936 20.860 19.000 -0.126 0.000 1.290 73 A HN 0.654 nan 8.150 nan 0.000 0.414 74 K N 1.302 121.720 120.400 0.029 0.000 2.413 74 K HA 0.608 4.915 4.320 -0.021 0.000 0.257 74 K C -1.374 175.277 176.600 0.086 0.000 0.946 74 K CA -0.512 55.792 56.287 0.029 0.000 0.823 74 K CB 0.899 33.406 32.500 0.011 0.000 1.109 74 K HN 0.660 nan 8.250 nan 0.000 0.427 75 L N 5.070 126.339 121.223 0.075 0.000 2.433 75 L HA 0.034 4.361 4.340 -0.021 0.000 0.275 75 L C 1.297 178.201 176.870 0.056 0.000 1.128 75 L CA -0.784 54.111 54.840 0.091 0.000 0.875 75 L CB 0.492 42.603 42.059 0.087 0.000 1.171 75 L HN 0.912 nan 8.230 nan 0.000 0.463 76 C N 1.203 120.528 119.300 0.042 0.000 2.413 76 C HA -0.183 4.264 4.460 -0.021 0.000 0.277 76 C C 2.372 177.365 174.990 0.006 0.000 1.265 76 C CA 0.754 59.777 59.018 0.008 0.000 1.752 76 C CB -0.695 27.032 27.740 -0.022 0.000 1.998 76 C HN 0.939 nan 8.230 nan 0.000 0.489 77 D N 1.118 121.525 120.400 0.011 0.000 2.077 77 D HA -0.120 4.507 4.640 -0.021 0.000 0.193 77 D C 2.178 178.490 176.300 0.021 0.000 0.989 77 D CA 2.412 56.420 54.000 0.012 0.000 0.831 77 D CB -0.083 40.728 40.800 0.019 0.000 0.979 77 D HN 0.582 nan 8.370 nan 0.000 0.449 78 S N -1.823 113.897 115.700 0.033 0.000 2.497 78 S HA 0.347 4.805 4.470 -0.021 0.000 0.218 78 S C 1.744 176.361 174.600 0.029 0.000 1.023 78 S CA 0.829 59.049 58.200 0.033 0.000 0.913 78 S CB 1.092 64.318 63.200 0.044 0.000 0.800 78 S HN 0.490 nan 8.310 nan 0.000 0.505 79 G N 1.325 110.144 108.800 0.031 0.000 2.199 79 G HA2 -0.251 3.696 3.960 -0.021 0.000 0.254 79 G HA3 -0.251 3.696 3.960 -0.021 0.000 0.254 79 G C -0.229 174.689 174.900 0.029 0.000 0.982 79 G CA 0.092 45.207 45.100 0.025 0.000 0.632 79 G HN 0.614 nan 8.290 nan 0.000 0.529 80 E N 0.334 120.559 120.200 0.041 0.000 2.413 80 E HA 0.449 4.786 4.350 -0.021 0.000 0.263 80 E C 0.676 177.303 176.600 0.045 0.000 1.015 80 E CA -0.114 56.316 56.400 0.051 0.000 0.916 80 E CB 0.826 30.563 29.700 0.063 0.000 0.947 80 E HN 0.387 nan 8.360 nan 0.000 0.440 81 L N 2.728 123.981 121.223 0.049 0.000 2.375 81 L HA 0.434 4.761 4.340 -0.021 0.000 0.271 81 L C 0.029 176.945 176.870 0.076 0.000 1.107 81 L CA -0.706 54.131 54.840 -0.006 0.000 0.806 81 L CB 0.900 42.892 42.059 -0.112 0.000 1.146 81 L HN 0.378 nan 8.230 nan 0.000 0.447 82 V N -0.457 119.474 119.914 0.029 0.000 3.130 82 V HA 0.933 5.040 4.120 -0.021 0.000 0.310 82 V C -0.569 175.579 176.094 0.090 0.000 1.158 82 V CA -0.873 61.488 62.300 0.101 0.000 1.029 82 V CB 1.771 33.633 31.823 0.065 0.000 1.057 82 V HN 0.802 nan 8.190 nan 0.000 0.436 83 A N 2.394 125.301 122.820 0.145 0.000 2.317 83 A HA 0.920 5.227 4.320 -0.021 0.000 0.327 83 A C -0.627 177.002 177.584 0.075 0.000 1.178 83 A CA -0.714 51.407 52.037 0.141 0.000 0.817 83 A CB 0.821 19.932 19.000 0.184 0.000 1.189 83 A HN 0.930 nan 8.150 nan 0.000 0.489 84 I N 2.183 122.800 120.570 0.079 0.000 2.420 84 I HA 0.275 4.432 4.170 -0.021 0.000 0.282 84 I C 0.004 176.191 176.117 0.116 0.000 1.019 84 I CA -0.371 60.964 61.300 0.057 0.000 1.130 84 I CB 1.672 39.671 38.000 -0.002 0.000 1.262 84 I HN 0.684 nan 8.210 nan 0.000 0.454 85 K N 7.093 127.524 120.400 0.052 0.000 2.262 85 K HA 0.304 4.612 4.320 -0.021 0.000 0.282 85 K C -0.512 176.113 176.600 0.042 0.000 1.066 85 K CA -0.509 55.807 56.287 0.048 0.000 0.901 85 K CB 0.893 33.411 32.500 0.030 0.000 1.089 85 K HN 0.441 nan 8.250 nan 0.000 0.476 86 K N 4.690 125.149 120.400 0.098 0.000 2.339 86 K HA 0.243 4.550 4.320 -0.021 0.000 0.264 86 K C -1.059 175.647 176.600 0.176 0.000 0.986 86 K CA -0.794 55.557 56.287 0.107 0.000 0.866 86 K CB 1.201 33.784 32.500 0.139 0.000 1.103 86 K HN 0.464 nan 8.250 nan 0.000 0.441 87 V N 2.167 122.217 119.914 0.227 0.000 2.823 87 V HA 0.501 4.609 4.120 -0.021 0.000 0.312 87 V C -0.691 175.609 176.094 0.344 0.000 1.072 87 V CA -1.337 61.132 62.300 0.282 0.000 0.937 87 V CB 1.519 33.452 31.823 0.184 0.000 1.013 87 V HN 0.683 nan 8.190 nan 0.000 0.430 88 L N 3.242 124.621 121.223 0.259 0.000 2.462 88 L HA 0.506 4.833 4.340 -0.021 0.000 0.272 88 L C -0.003 176.877 176.870 0.016 0.000 1.166 88 L CA 0.896 55.699 54.840 -0.062 0.000 0.880 88 L CB 0.693 42.702 42.059 -0.084 0.000 1.142 88 L HN 1.031 nan 8.230 nan 0.000 0.473 89 Q N 3.263 123.054 119.800 -0.014 0.000 2.330 89 Q HA 0.333 4.661 4.340 -0.021 0.000 0.269 89 Q C -1.424 174.595 176.000 0.031 0.000 1.022 89 Q CA -0.534 55.309 55.803 0.067 0.000 0.796 89 Q CB 1.531 30.372 28.738 0.172 0.000 1.271 89 Q HN 0.662 nan 8.270 nan 0.000 0.450 90 D N 1.628 122.057 120.400 0.048 0.000 2.256 90 D HA 0.118 4.746 4.640 -0.021 0.000 0.250 90 D C 0.679 177.005 176.300 0.043 0.000 1.093 90 D CA -0.150 53.870 54.000 0.033 0.000 0.882 90 D CB 1.054 41.881 40.800 0.045 0.000 1.185 90 D HN 0.647 nan 8.370 nan 0.000 0.437 91 K N 3.160 123.567 120.400 0.010 0.000 2.280 91 K HA -0.127 4.181 4.320 -0.021 0.000 0.202 91 K C 0.264 176.876 176.600 0.021 0.000 1.047 91 K CA 0.830 57.111 56.287 -0.010 0.000 0.942 91 K CB -0.019 32.461 32.500 -0.034 0.000 0.739 91 K HN 0.350 nan 8.250 nan 0.000 0.457 92 R N 0.883 121.419 120.500 0.060 0.000 3.171 92 R HA 0.354 4.682 4.340 -0.021 0.000 0.241 92 R C -1.314 175.130 176.300 0.240 0.000 1.421 92 R CA -0.478 55.683 56.100 0.101 0.000 1.444 92 R CB -0.626 29.723 30.300 0.081 0.000 1.247 92 R HN 0.123 nan 8.270 nan 0.000 0.636 93 F N 0.424 120.370 119.950 -0.007 0.000 2.592 93 F HA -0.037 4.478 4.527 -0.020 0.000 0.316 93 F C -1.293 174.506 175.800 -0.002 0.000 1.058 93 F CA -0.799 57.198 58.000 -0.004 0.000 0.839 93 F CB 0.703 39.702 39.000 -0.001 0.000 2.090 93 F HN 0.244 nan 8.300 nan 0.000 0.474 94 K N 3.266 123.436 120.400 -0.384 0.000 2.270 94 K HA 0.249 4.556 4.320 -0.021 0.000 0.276 94 K C 0.019 176.595 176.600 -0.040 0.000 1.023 94 K CA -0.790 55.385 56.287 -0.188 0.000 0.955 94 K CB 0.523 32.861 32.500 -0.270 0.000 0.975 94 K HN 0.473 nan 8.250 nan 0.000 0.471 95 N N 2.620 121.320 118.700 0.001 0.000 2.431 95 N HA -0.038 4.690 4.740 -0.021 0.000 0.265 95 N C 0.710 176.201 175.510 -0.032 0.000 1.184 95 N CA 0.303 53.362 53.050 0.016 0.000 0.943 95 N CB 0.726 39.212 38.487 -0.002 0.000 1.080 95 N HN 0.550 nan 8.380 nan 0.000 0.477 96 R N 3.442 123.945 120.500 0.006 0.000 2.096 96 R HA -0.152 4.175 4.340 -0.021 0.000 0.235 96 R C 1.737 178.004 176.300 -0.055 0.000 1.127 96 R CA 1.637 57.728 56.100 -0.016 0.000 0.968 96 R CB -0.031 30.281 30.300 0.020 0.000 0.861 96 R HN 0.751 nan 8.270 nan 0.000 0.440 97 E N 0.074 120.235 120.200 -0.065 0.000 2.051 97 E HA -0.230 4.108 4.350 -0.021 0.000 0.192 97 E C 1.901 178.439 176.600 -0.105 0.000 0.991 97 E CA 1.321 57.685 56.400 -0.060 0.000 0.799 97 E CB -0.127 29.538 29.700 -0.058 0.000 0.748 97 E HN 0.301 nan 8.360 nan 0.000 0.449 98 L N 1.146 122.283 121.223 -0.143 0.000 2.012 98 L HA -0.230 4.098 4.340 -0.021 0.000 0.210 98 L C 2.219 178.943 176.870 -0.244 0.000 1.073 98 L CA 1.811 56.508 54.840 -0.237 0.000 0.748 98 L CB -0.518 41.342 42.059 -0.332 0.000 0.891 98 L HN 0.148 nan 8.230 nan 0.000 0.431 99 Q N -0.249 119.436 119.800 -0.191 0.000 2.124 99 Q HA -0.124 4.203 4.340 -0.021 0.000 0.202 99 Q C 2.410 178.315 176.000 -0.158 0.000 0.977 99 Q CA 2.058 57.760 55.803 -0.168 0.000 0.850 99 Q CB -0.353 28.306 28.738 -0.132 0.000 0.901 99 Q HN 0.629 nan 8.270 nan 0.000 0.429 100 I N 0.139 120.622 120.570 -0.145 0.000 2.202 100 I HA -0.242 3.916 4.170 -0.021 0.000 0.242 100 I C 2.340 178.306 176.117 -0.252 0.000 1.091 100 I CA 0.893 62.094 61.300 -0.165 0.000 1.368 100 I CB -0.222 37.720 38.000 -0.098 0.000 1.058 100 I HN 0.188 nan 8.210 nan 0.000 0.410 101 M N -0.093 119.346 119.600 -0.268 0.000 2.213 101 M HA -0.176 4.292 4.480 -0.021 0.000 0.263 101 M C 2.276 178.443 176.300 -0.221 0.000 1.062 101 M CA 1.576 56.691 55.300 -0.309 0.000 1.105 101 M CB -0.639 31.812 32.600 -0.250 0.000 1.385 101 M HN 0.193 nan 8.290 nan 0.000 0.417 102 R N 0.396 120.785 120.500 -0.185 0.000 2.241 102 R HA -0.099 4.228 4.340 -0.021 0.000 0.224 102 R C 1.793 178.017 176.300 -0.127 0.000 1.101 102 R CA 0.911 56.934 56.100 -0.128 0.000 0.995 102 R CB -0.130 30.100 30.300 -0.116 0.000 0.870 102 R HN 0.443 nan 8.270 nan 0.000 0.463 103 K N 0.123 120.416 120.400 -0.179 0.000 2.323 103 K HA 0.137 4.444 4.320 -0.021 0.000 0.197 103 K C 0.387 176.854 176.600 -0.222 0.000 1.043 103 K CA 0.185 56.344 56.287 -0.213 0.000 0.997 103 K CB 0.319 32.642 32.500 -0.296 0.000 0.807 103 K HN 0.049 nan 8.250 nan 0.000 0.497 104 L N 1.749 122.856 121.223 -0.194 0.000 2.349 104 L HA 0.178 4.505 4.340 -0.021 0.000 0.275 104 L C -0.432 176.421 176.870 -0.027 0.000 1.115 104 L CA -0.291 54.519 54.840 -0.051 0.000 0.820 104 L CB 0.450 42.424 42.059 -0.142 0.000 1.135 104 L HN -0.001 nan 8.230 nan 0.000 0.445 105 D N 2.028 122.445 120.400 0.028 0.000 2.337 105 D HA 0.233 4.860 4.640 -0.021 0.000 0.238 105 D C -1.232 174.896 176.300 -0.286 0.000 1.331 105 D CA -0.221 53.726 54.000 -0.087 0.000 0.967 105 D CB 0.535 41.325 40.800 -0.017 0.000 1.382 105 D HN 0.480 nan 8.370 nan 0.000 0.549 106 H N 2.158 120.954 119.070 -0.457 0.000 2.974 106 H HA 0.186 4.729 4.556 -0.021 0.000 0.366 106 H C 1.327 176.473 175.328 -0.304 0.000 1.155 106 H CA -0.450 55.260 56.048 -0.563 0.000 1.186 106 H CB 1.746 30.913 29.762 -0.993 0.000 1.799 106 H HN 0.445 nan 8.280 nan 0.000 0.541 107 C N 2.140 121.090 119.300 -0.583 0.000 2.409 107 C HA 0.008 4.456 4.460 -0.021 0.000 0.284 107 C C 1.046 175.987 174.990 -0.081 0.000 1.354 107 C CA 0.764 59.603 59.018 -0.299 0.000 1.787 107 C CB -1.428 26.099 27.740 -0.354 0.000 1.900 107 C HN 0.647 nan 8.230 nan 0.000 0.520 108 N N 0.449 119.265 118.700 0.194 0.000 2.321 108 N HA 0.491 5.218 4.740 -0.021 0.000 0.242 108 N C -0.662 174.907 175.510 0.099 0.000 1.141 108 N CA -0.028 53.109 53.050 0.146 0.000 0.864 108 N CB 0.242 38.816 38.487 0.145 0.000 1.100 108 N HN 0.568 nan 8.380 nan 0.000 0.510 109 I N 0.303 120.927 120.570 0.090 0.000 2.569 109 I HA 0.180 4.338 4.170 -0.021 0.000 0.290 109 I C -0.302 175.839 176.117 0.040 0.000 1.088 109 I CA -1.162 60.193 61.300 0.091 0.000 1.047 109 I CB 2.411 40.457 38.000 0.077 0.000 1.237 109 I HN -0.200 nan 8.210 nan 0.000 0.421 110 V N 6.822 126.779 119.914 0.071 0.000 2.617 110 V HA 0.040 4.147 4.120 -0.021 0.000 0.304 110 V C 0.526 176.613 176.094 -0.012 0.000 1.040 110 V CA 0.371 62.688 62.300 0.029 0.000 1.149 110 V CB 0.690 32.547 31.823 0.057 0.000 0.914 110 V HN 0.763 nan 8.190 nan 0.000 0.487 111 R N 4.953 125.435 120.500 -0.031 0.000 2.390 111 R HA 0.391 4.718 4.340 -0.021 0.000 0.291 111 R C -0.615 175.657 176.300 -0.047 0.000 1.070 111 R CA -0.763 55.304 56.100 -0.056 0.000 1.014 111 R CB 0.906 31.169 30.300 -0.063 0.000 1.007 111 R HN 0.720 nan 8.270 nan 0.000 0.466 112 L N 5.477 126.661 121.223 -0.065 0.000 2.295 112 L HA 0.239 4.567 4.340 -0.021 0.000 0.288 112 L C 0.720 177.550 176.870 -0.068 0.000 1.079 112 L CA 0.442 55.259 54.840 -0.039 0.000 0.830 112 L CB 0.714 42.748 42.059 -0.043 0.000 1.200 112 L HN 0.731 nan 8.230 nan 0.000 0.438 113 R N 3.637 124.090 120.500 -0.078 0.000 2.062 113 R HA 0.142 4.470 4.340 -0.021 0.000 0.226 113 R C -0.446 175.538 176.300 -0.527 0.000 1.125 113 R CA 1.222 57.147 56.100 -0.292 0.000 0.966 113 R CB 0.093 30.288 30.300 -0.174 0.000 0.861 113 R HN 0.578 nan 8.270 nan 0.000 0.433 114 Y N -1.890 118.465 120.300 0.091 0.000 2.725 114 Y HA 0.366 4.906 4.550 -0.017 0.000 0.333 114 Y C -0.977 175.033 175.900 0.185 0.000 1.242 114 Y CA -1.654 56.502 58.100 0.094 0.000 1.059 114 Y CB 1.450 39.950 38.460 0.066 0.000 1.306 114 Y HN -0.088 nan 8.280 nan 0.000 0.454 115 F N 0.444 120.528 119.950 0.222 0.000 2.654 115 F HA 0.889 5.407 4.527 -0.014 0.000 0.308 115 F C -1.761 174.072 175.800 0.055 0.000 1.108 115 F CA -1.698 56.297 58.000 -0.010 0.000 0.957 115 F CB 1.834 40.762 39.000 -0.121 0.000 1.309 115 F HN 0.391 nan 8.300 nan 0.000 0.446 116 F N -0.371 119.527 119.950 -0.087 0.000 2.773 116 F HA 0.768 5.287 4.527 -0.013 0.000 0.314 116 F C -2.478 173.150 175.800 -0.287 0.000 1.160 116 F CA -2.044 55.843 58.000 -0.188 0.000 0.920 116 F CB 1.001 39.956 39.000 -0.076 0.000 1.323 116 F HN 0.542 nan 8.300 nan 0.000 0.457 117 Y N 1.097 121.634 120.300 0.394 0.000 2.446 117 Y HA 0.737 5.273 4.550 -0.023 0.000 0.338 117 Y C 0.255 176.376 175.900 0.368 0.000 1.055 117 Y CA -0.373 57.894 58.100 0.279 0.000 1.101 117 Y CB 2.216 40.797 38.460 0.202 0.000 1.221 117 Y HN 0.901 nan 8.280 nan 0.000 0.460 118 S N -0.118 115.854 115.700 0.453 0.000 2.671 118 S HA 0.817 5.275 4.470 -0.021 0.000 0.277 118 S C -1.101 173.712 174.600 0.356 0.000 1.165 118 S CA -0.911 57.515 58.200 0.377 0.000 0.822 118 S CB 1.764 65.201 63.200 0.394 0.000 1.150 118 S HN 0.450 nan 8.310 nan 0.000 0.479 123 K N 0.185 120.644 120.400 0.098 0.000 11.046 123 K HA -0.339 3.969 4.320 -0.021 0.000 0.528 123 K C 1.032 177.663 176.600 0.052 0.000 0.384 123 K CA 2.356 58.687 56.287 0.074 0.000 1.939 123 K CB -1.184 31.348 32.500 0.053 0.000 0.775 123 K HN 0.974 nan 8.250 nan 0.000 1.232 124 D N 2.520 122.940 120.400 0.033 0.000 2.351 124 D HA -0.122 4.505 4.640 -0.021 0.000 0.216 124 D C -0.161 176.136 176.300 -0.005 0.000 0.968 124 D CA 1.045 55.053 54.000 0.015 0.000 0.899 124 D CB 0.007 40.812 40.800 0.009 0.000 0.907 124 D HN 0.483 nan 8.370 nan 0.000 0.514 125 E N 0.214 120.407 120.200 -0.012 0.000 2.200 125 E HA 0.363 4.701 4.350 -0.021 0.000 0.283 125 E C -0.798 175.729 176.600 -0.121 0.000 1.015 125 E CA -0.634 55.706 56.400 -0.100 0.000 0.819 125 E CB 2.442 32.059 29.700 -0.138 0.000 1.081 125 E HN -0.051 nan 8.360 nan 0.000 0.397 126 V N 4.110 123.929 119.914 -0.158 0.000 2.483 126 V HA 0.276 4.384 4.120 -0.021 0.000 0.295 126 V C -0.911 175.099 176.094 -0.140 0.000 1.035 126 V CA -0.702 61.571 62.300 -0.045 0.000 0.896 126 V CB 0.562 32.401 31.823 0.027 0.000 0.986 126 V HN 0.574 nan 8.190 nan 0.000 0.447 127 Y N 3.846 124.252 120.300 0.177 0.000 2.377 127 Y HA 0.622 5.158 4.550 -0.022 0.000 0.339 127 Y C -0.112 175.874 175.900 0.143 0.000 1.011 127 Y CA -0.792 57.396 58.100 0.146 0.000 1.093 127 Y CB 1.880 40.403 38.460 0.105 0.000 1.201 127 Y HN 0.553 nan 8.280 nan 0.000 0.455 128 L N 4.758 126.114 121.223 0.222 0.000 2.292 128 L HA 0.482 4.809 4.340 -0.021 0.000 0.284 128 L C -0.920 175.852 176.870 -0.163 0.000 1.065 128 L CA -0.309 54.501 54.840 -0.050 0.000 0.806 128 L CB 0.540 42.598 42.059 -0.001 0.000 1.175 128 L HN 0.573 nan 8.230 nan 0.000 0.431 129 N N 6.356 124.771 118.700 -0.475 0.000 2.443 129 N HA 0.387 5.114 4.740 -0.021 0.000 0.269 129 N C -1.372 173.868 175.510 -0.449 0.000 0.985 129 N CA -0.402 52.278 53.050 -0.617 0.000 0.921 129 N CB 1.953 39.530 38.487 -1.517 0.000 1.195 129 N HN 0.571 nan 8.380 nan 0.000 0.492 130 L N 2.317 123.423 121.223 -0.195 0.000 2.265 130 L HA 0.426 4.753 4.340 -0.021 0.000 0.289 130 L C -0.066 176.800 176.870 -0.007 0.000 1.033 130 L CA -0.913 53.892 54.840 -0.058 0.000 0.814 130 L CB 1.479 43.518 42.059 -0.033 0.000 1.203 130 L HN 0.089 nan 8.230 nan 0.000 0.423 131 V N 5.739 125.701 119.914 0.079 0.000 2.348 131 V HA 0.374 4.481 4.120 -0.021 0.000 0.270 131 V C 0.270 176.424 176.094 0.101 0.000 1.037 131 V CA -0.207 62.166 62.300 0.121 0.000 0.872 131 V CB 1.100 33.081 31.823 0.264 0.000 1.002 131 V HN 0.534 nan 8.190 nan 0.000 0.464 132 L N 3.007 124.275 121.223 0.074 0.000 2.286 132 L HA 0.640 4.967 4.340 -0.021 0.000 0.265 132 L C 0.039 176.953 176.870 0.073 0.000 1.012 132 L CA -1.031 53.844 54.840 0.058 0.000 0.818 132 L CB 1.301 43.392 42.059 0.054 0.000 1.337 132 L HN 0.387 nan 8.230 nan 0.000 0.438 133 D N 0.075 120.505 120.400 0.050 0.000 2.399 133 D HA 0.043 4.670 4.640 -0.021 0.000 0.241 133 D C -0.934 175.424 176.300 0.096 0.000 1.133 133 D CA 0.325 54.362 54.000 0.061 0.000 0.890 133 D CB 0.837 41.647 40.800 0.017 0.000 1.201 133 D HN 0.258 nan 8.370 nan 0.000 0.432 134 Y N 1.697 122.001 120.300 0.006 0.000 2.320 134 Y HA 0.390 4.928 4.550 -0.021 0.000 0.334 134 Y C -0.963 174.936 175.900 -0.002 0.000 1.055 134 Y CA -0.563 57.540 58.100 0.005 0.000 1.143 134 Y CB 0.836 39.302 38.460 0.010 0.000 1.193 134 Y HN 0.036 nan 8.280 nan 0.000 0.477 135 V N 9.330 128.797 119.914 -0.745 0.000 2.495 135 V HA 0.277 4.384 4.120 -0.021 0.000 0.298 135 V C -1.822 173.733 176.094 -0.898 0.000 1.031 135 V CA -1.749 60.198 62.300 -0.588 0.000 0.871 135 V CB 1.651 33.292 31.823 -0.304 0.000 0.988 135 V HN 0.741 nan 8.190 nan 0.000 0.432 136 P HA -0.101 nan 4.420 nan 0.000 0.215 136 P C 0.374 177.557 177.300 -0.195 0.000 1.157 136 P CA 1.410 64.322 63.100 -0.314 0.000 0.874 136 P CB 0.392 32.040 31.700 -0.087 0.000 0.790 137 E N -1.788 118.305 120.200 -0.179 0.000 2.412 137 E HA 0.467 4.805 4.350 -0.021 0.000 0.255 137 E C -0.103 176.417 176.600 -0.133 0.000 0.933 137 E CA -0.261 56.067 56.400 -0.120 0.000 0.823 137 E CB 1.568 31.208 29.700 -0.101 0.000 1.352 137 E HN -0.004 nan 8.360 nan 0.000 0.406 138 T N -3.605 110.897 114.554 -0.086 0.000 2.896 138 T HA 0.323 4.660 4.350 -0.021 0.000 0.297 138 T C 0.936 175.594 174.700 -0.071 0.000 1.108 138 T CA -0.690 61.362 62.100 -0.080 0.000 1.004 138 T CB 0.985 69.849 68.868 -0.007 0.000 1.159 138 T HN 0.027 nan 8.240 nan 0.000 0.499 139 V N 1.042 120.895 119.914 -0.102 0.000 2.490 139 V HA -0.096 4.012 4.120 -0.021 0.000 0.250 139 V C 2.047 178.165 176.094 0.040 0.000 1.061 139 V CA 1.896 64.149 62.300 -0.079 0.000 1.064 139 V CB -1.292 30.474 31.823 -0.095 0.000 0.670 139 V HN 0.896 nan 8.190 nan 0.000 0.461 140 Y N 1.503 121.777 120.300 -0.043 0.000 2.097 140 Y HA -0.276 4.261 4.550 -0.021 0.000 0.282 140 Y C 2.715 178.635 175.900 0.034 0.000 1.152 140 Y CA 1.992 60.094 58.100 0.004 0.000 1.136 140 Y CB -0.255 38.197 38.460 -0.012 0.000 0.975 140 Y HN 0.097 nan 8.280 nan 0.000 0.498 141 R N -0.686 119.856 120.500 0.070 0.000 2.073 141 R HA -0.145 4.182 4.340 -0.021 0.000 0.234 141 R C 2.234 178.530 176.300 -0.006 0.000 1.134 141 R CA 1.741 57.840 56.100 -0.003 0.000 0.952 141 R CB -0.759 29.583 30.300 0.070 0.000 0.850 141 R HN 0.272 nan 8.270 nan 0.000 0.433 142 V N 0.926 120.859 119.914 0.031 0.000 2.343 142 V HA -0.240 3.867 4.120 -0.021 0.000 0.247 142 V C 2.392 178.633 176.094 0.246 0.000 1.051 142 V CA 1.994 64.365 62.300 0.119 0.000 1.036 142 V CB -0.682 31.201 31.823 0.099 0.000 0.654 142 V HN 0.439 nan 8.190 nan 0.000 0.451 143 A N -0.206 122.693 122.820 0.131 0.000 1.933 143 A HA -0.248 4.060 4.320 -0.021 0.000 0.218 143 A C 2.399 180.031 177.584 0.080 0.000 1.175 143 A CA 1.967 54.083 52.037 0.131 0.000 0.628 143 A CB -0.563 18.469 19.000 0.053 0.000 0.814 143 A HN 0.485 nan 8.150 nan 0.000 0.444 144 R N -1.223 119.237 120.500 -0.066 0.000 2.096 144 R HA -0.215 4.112 4.340 -0.021 0.000 0.235 144 R C 2.151 178.435 176.300 -0.026 0.000 1.127 144 R CA 1.911 57.938 56.100 -0.122 0.000 0.968 144 R CB -0.457 29.674 30.300 -0.282 0.000 0.861 144 R HN 0.794 nan 8.270 nan 0.000 0.440 145 H N -0.710 118.330 119.070 -0.050 0.000 2.290 145 H HA -0.191 4.353 4.556 -0.021 0.000 0.298 145 H C 1.527 176.782 175.328 -0.121 0.000 1.087 145 H CA 2.458 58.443 56.048 -0.105 0.000 1.291 145 H CB -0.470 29.187 29.762 -0.174 0.000 1.369 145 H HN 0.256 nan 8.280 nan 0.000 0.492 146 Y N -0.052 120.186 120.300 -0.104 0.000 2.145 146 Y HA -0.233 4.304 4.550 -0.021 0.000 0.286 146 Y C 3.307 179.129 175.900 -0.130 0.000 1.145 146 Y CA 1.568 59.593 58.100 -0.126 0.000 1.148 146 Y CB -0.818 37.663 38.460 0.036 0.000 0.981 146 Y HN 0.319 nan 8.280 nan 0.000 0.507 147 S N 0.200 115.944 115.700 0.073 0.000 2.365 147 S HA -0.261 4.197 4.470 -0.021 0.000 0.225 147 S C 2.139 176.717 174.600 -0.037 0.000 1.039 147 S CA 1.731 59.943 58.200 0.020 0.000 1.033 147 S CB -0.198 63.007 63.200 0.008 0.000 0.887 147 S HN 0.426 nan 8.310 nan 0.000 0.447 148 R N 0.524 120.969 120.500 -0.092 0.000 2.092 148 R HA 0.106 4.434 4.340 -0.021 0.000 0.231 148 R C 2.291 178.511 176.300 -0.134 0.000 1.119 148 R CA 1.146 57.183 56.100 -0.105 0.000 0.970 148 R CB -0.421 29.809 30.300 -0.116 0.000 0.864 148 R HN 0.452 nan 8.270 nan 0.000 0.440 149 A N 1.229 123.913 122.820 -0.226 0.000 2.261 149 A HA -0.003 4.304 4.320 -0.021 0.000 0.208 149 A C 0.037 177.567 177.584 -0.091 0.000 1.223 149 A CA 0.178 52.090 52.037 -0.208 0.000 0.833 149 A CB -0.133 18.639 19.000 -0.380 0.000 0.830 149 A HN 0.227 nan 8.150 nan 0.000 0.483 150 K N -0.860 119.509 120.400 -0.051 0.000 3.069 150 K HA -0.206 4.101 4.320 -0.021 0.000 0.267 150 K C -0.459 176.156 176.600 0.025 0.000 1.082 150 K CA 1.275 57.557 56.287 -0.008 0.000 0.782 150 K CB -2.050 30.444 32.500 -0.010 0.000 1.230 150 K HN 0.825 nan 8.250 nan 0.000 0.488 151 Q N -0.314 119.520 119.800 0.057 0.000 2.528 151 Q HA 0.480 4.807 4.340 -0.021 0.000 0.289 151 Q C -0.081 176.037 176.000 0.197 0.000 1.091 151 Q CA -0.843 55.041 55.803 0.134 0.000 0.797 151 Q CB 2.196 31.046 28.738 0.187 0.000 1.466 151 Q HN 0.270 nan 8.270 nan 0.000 0.436 152 T N -1.712 112.938 114.554 0.160 0.000 2.912 152 T HA 0.535 4.872 4.350 -0.021 0.000 0.288 152 T C -0.438 174.165 174.700 -0.161 0.000 1.030 152 T CA -0.889 61.239 62.100 0.047 0.000 1.020 152 T CB 1.027 69.909 68.868 0.024 0.000 1.056 152 T HN 0.418 nan 8.240 nan 0.000 0.480 153 L N 2.961 123.910 121.223 -0.457 0.000 2.499 153 L HA 0.333 4.661 4.340 -0.021 0.000 0.273 153 L C -2.352 174.366 176.870 -0.253 0.000 1.195 153 L CA -1.229 53.152 54.840 -0.766 0.000 0.882 153 L CB -0.383 41.380 42.059 -0.493 0.000 1.133 153 L HN 0.487 nan 8.230 nan 0.000 0.483 154 P HA -0.082 nan 4.420 nan 0.000 0.265 154 P C 0.780 178.046 177.300 -0.056 0.000 1.187 154 P CA 0.064 63.155 63.100 -0.015 0.000 0.766 154 P CB 0.695 32.423 31.700 0.047 0.000 0.820 155 V N 4.371 124.247 119.914 -0.063 0.000 2.568 155 V HA -0.230 3.877 4.120 -0.021 0.000 0.253 155 V C 1.794 177.805 176.094 -0.139 0.000 1.072 155 V CA 1.792 64.066 62.300 -0.045 0.000 1.084 155 V CB -0.969 30.849 31.823 -0.008 0.000 0.676 155 V HN 0.529 nan 8.190 nan 0.000 0.469 156 I N -0.330 120.090 120.570 -0.250 0.000 2.286 156 I HA -0.222 3.935 4.170 -0.021 0.000 0.248 156 I C 1.997 177.865 176.117 -0.414 0.000 1.115 156 I CA 1.903 62.986 61.300 -0.361 0.000 1.392 156 I CB -0.563 37.162 38.000 -0.459 0.000 1.065 156 I HN 0.487 nan 8.210 nan 0.000 0.418 157 Y N -0.954 119.159 120.300 -0.313 0.000 2.263 157 Y HA -0.137 4.400 4.550 -0.021 0.000 0.292 157 Y C 2.502 178.025 175.900 -0.627 0.000 1.130 157 Y CA 1.176 58.895 58.100 -0.635 0.000 1.179 157 Y CB -0.433 37.645 38.460 -0.636 0.000 0.998 157 Y HN -0.032 nan 8.280 nan 0.000 0.532 158 V N 0.485 120.336 119.914 -0.105 0.000 2.332 158 V HA -0.330 3.777 4.120 -0.021 0.000 0.248 158 V C 2.049 178.267 176.094 0.207 0.000 1.055 158 V CA 1.927 64.277 62.300 0.084 0.000 1.038 158 V CB -0.539 31.386 31.823 0.170 0.000 0.651 158 V HN 0.378 nan 8.190 nan 0.000 0.450 159 K N -0.205 120.234 120.400 0.065 0.000 2.002 159 K HA -0.119 4.188 4.320 -0.021 0.000 0.209 159 K C 2.159 178.901 176.600 0.237 0.000 1.048 159 K CA 1.434 57.786 56.287 0.107 0.000 0.930 159 K CB -0.380 31.945 32.500 -0.291 0.000 0.714 159 K HN 0.319 nan 8.250 nan 0.000 0.438 160 L N 0.011 121.233 121.223 -0.002 0.000 2.012 160 L HA -0.234 4.094 4.340 -0.021 0.000 0.210 160 L C 2.456 179.456 176.870 0.217 0.000 1.073 160 L CA 1.618 56.472 54.840 0.023 0.000 0.748 160 L CB -0.575 41.436 42.059 -0.080 0.000 0.891 160 L HN 0.293 nan 8.230 nan 0.000 0.431 161 Y N -1.696 118.686 120.300 0.138 0.000 2.163 161 Y HA -0.266 4.271 4.550 -0.021 0.000 0.288 161 Y C 2.782 178.711 175.900 0.048 0.000 1.136 161 Y CA 0.227 58.375 58.100 0.079 0.000 1.147 161 Y CB -0.125 38.374 38.460 0.066 0.000 0.987 161 Y HN 0.152 nan 8.280 nan 0.000 0.509 162 M N -0.872 118.913 119.600 0.308 0.000 2.132 162 M HA -0.224 4.243 4.480 -0.021 0.000 0.263 162 M C 2.128 178.481 176.300 0.088 0.000 1.065 162 M CA 1.425 56.840 55.300 0.193 0.000 1.122 162 M CB -1.401 31.498 32.600 0.500 0.000 1.365 162 M HN 0.370 nan 8.290 nan 0.000 0.411 163 Y N 1.676 121.885 120.300 -0.151 0.000 2.128 163 Y HA -0.273 4.265 4.550 -0.021 0.000 0.284 163 Y C 2.377 178.166 175.900 -0.184 0.000 1.154 163 Y CA 2.014 59.762 58.100 -0.587 0.000 1.149 163 Y CB -0.291 37.741 38.460 -0.713 0.000 0.976 163 Y HN 0.329 nan 8.280 nan 0.000 0.505 164 Q N -0.602 119.226 119.800 0.047 0.000 2.167 164 Q HA -0.162 4.165 4.340 -0.021 0.000 0.202 164 Q C 2.156 178.090 176.000 -0.110 0.000 0.970 164 Q CA 1.383 57.178 55.803 -0.013 0.000 0.855 164 Q CB -0.273 28.512 28.738 0.079 0.000 0.911 164 Q HN 0.504 nan 8.270 nan 0.000 0.438 165 L N -0.182 120.947 121.223 -0.157 0.000 2.056 165 L HA -0.123 4.205 4.340 -0.021 0.000 0.207 165 L C 1.749 178.450 176.870 -0.282 0.000 1.078 165 L CA 1.726 56.408 54.840 -0.264 0.000 0.749 165 L CB -0.525 41.303 42.059 -0.384 0.000 0.901 165 L HN 0.051 nan 8.230 nan 0.000 0.433 166 F N 0.108 119.956 119.950 -0.169 0.000 2.216 166 F HA -0.098 4.417 4.527 -0.021 0.000 0.300 166 F C 2.647 178.317 175.800 -0.217 0.000 1.085 166 F CA 1.187 59.077 58.000 -0.183 0.000 1.326 166 F CB -0.634 38.258 39.000 -0.181 0.000 1.027 166 F HN 0.067 nan 8.300 nan 0.000 0.497 167 R N -0.009 120.417 120.500 -0.123 0.000 2.075 167 R HA -0.137 4.190 4.340 -0.021 0.000 0.232 167 R C 2.535 178.717 176.300 -0.197 0.000 1.126 167 R CA 1.655 57.690 56.100 -0.110 0.000 0.963 167 R CB -0.722 29.489 30.300 -0.148 0.000 0.858 167 R HN 0.379 nan 8.270 nan 0.000 0.435 168 S N 0.972 116.523 115.700 -0.249 0.000 2.382 168 S HA -0.113 4.344 4.470 -0.021 0.000 0.228 168 S C 2.069 176.572 174.600 -0.161 0.000 1.027 168 S CA 0.982 58.989 58.200 -0.323 0.000 0.991 168 S CB -0.439 62.665 63.200 -0.160 0.000 0.823 168 S HN 0.230 nan 8.310 nan 0.000 0.469 169 L N 1.205 122.325 121.223 -0.172 0.000 2.109 169 L HA 0.066 4.394 4.340 -0.021 0.000 0.207 169 L C 3.233 179.906 176.870 -0.328 0.000 1.086 169 L CA 0.958 55.597 54.840 -0.334 0.000 0.760 169 L CB -0.913 40.938 42.059 -0.347 0.000 0.910 169 L HN 0.462 nan 8.230 nan 0.000 0.437 170 A N -0.347 122.416 122.820 -0.094 0.000 1.908 170 A HA -0.298 4.009 4.320 -0.021 0.000 0.218 170 A C 2.192 179.825 177.584 0.081 0.000 1.181 170 A CA 1.767 53.822 52.037 0.030 0.000 0.627 170 A CB -0.869 18.196 19.000 0.108 0.000 0.818 170 A HN 0.459 nan 8.150 nan 0.000 0.445 171 Y N 1.313 121.580 120.300 -0.054 0.000 2.089 171 Y HA -0.203 4.334 4.550 -0.021 0.000 0.282 171 Y C 2.202 178.223 175.900 0.201 0.000 1.139 171 Y CA 2.079 60.202 58.100 0.038 0.000 1.123 171 Y CB -0.413 37.955 38.460 -0.154 0.000 0.980 171 Y HN 0.408 nan 8.280 nan 0.000 0.493 172 I N -2.205 118.471 120.570 0.177 0.000 2.286 172 I HA -0.286 3.871 4.170 -0.021 0.000 0.248 172 I C 1.974 178.269 176.117 0.297 0.000 1.115 172 I CA 2.034 63.471 61.300 0.230 0.000 1.392 172 I CB -1.007 37.200 38.000 0.345 0.000 1.065 172 I HN 0.280 nan 8.210 nan 0.000 0.418 173 H N 1.387 120.524 119.070 0.112 0.000 2.457 173 H HA -0.089 4.454 4.556 -0.021 0.000 0.294 173 H C 2.599 177.931 175.328 0.006 0.000 1.064 173 H CA 1.068 57.163 56.048 0.080 0.000 1.330 173 H CB 0.108 29.921 29.762 0.084 0.000 1.395 173 H HN 0.582 nan 8.280 nan 0.000 0.541 174 S N 0.428 116.150 115.700 0.037 0.000 2.474 174 S HA -0.125 4.332 4.470 -0.021 0.000 0.235 174 S C 1.251 175.633 174.600 -0.364 0.000 0.997 174 S CA 0.828 58.910 58.200 -0.197 0.000 0.949 174 S CB -0.409 62.587 63.200 -0.341 0.000 0.766 174 S HN 0.280 nan 8.310 nan 0.000 0.517 175 F N 1.456 121.358 119.950 -0.080 0.000 2.664 175 F HA 0.454 4.969 4.527 -0.020 0.000 0.303 175 F C 1.833 177.615 175.800 -0.029 0.000 1.092 175 F CA -0.004 57.948 58.000 -0.079 0.000 1.305 175 F CB 0.309 39.229 39.000 -0.132 0.000 1.054 175 F HN 0.354 nan 8.300 nan 0.000 0.565 176 G N 1.292 110.165 108.800 0.121 0.000 2.148 176 G HA2 -0.309 3.639 3.960 -0.021 0.000 0.254 176 G HA3 -0.309 3.639 3.960 -0.021 0.000 0.254 176 G C 0.199 175.156 174.900 0.095 0.000 0.981 176 G CA -0.120 45.025 45.100 0.075 0.000 0.670 176 G HN 0.323 nan 8.290 nan 0.000 0.528 177 I N 0.552 121.225 120.570 0.170 0.000 2.331 177 I HA 0.413 4.570 4.170 -0.021 0.000 0.292 177 I C 0.694 176.962 176.117 0.253 0.000 0.998 177 I CA -0.771 60.638 61.300 0.182 0.000 1.267 177 I CB 1.470 39.587 38.000 0.194 0.000 1.386 177 I HN 0.204 nan 8.210 nan 0.000 0.476 178 C N 6.617 126.026 119.300 0.181 0.000 2.329 178 C HA 0.284 4.731 4.460 -0.021 0.000 0.329 178 C C 1.743 176.865 174.990 0.221 0.000 1.275 178 C CA -0.412 58.731 59.018 0.208 0.000 1.726 178 C CB 0.438 28.249 27.740 0.118 0.000 2.291 178 C HN 0.880 nan 8.230 nan 0.000 0.514 179 H N 3.864 123.024 119.070 0.150 0.000 2.326 179 H HA -0.002 4.542 4.556 -0.021 0.000 0.301 179 H C 1.314 176.622 175.328 -0.034 0.000 1.081 179 H CA 2.276 58.312 56.048 -0.019 0.000 1.334 179 H CB 0.110 29.789 29.762 -0.139 0.000 1.385 179 H HN 0.893 nan 8.280 nan 0.000 0.504 180 R N -0.394 120.223 120.500 0.194 0.000 3.954 180 R HA -0.177 4.151 4.340 -0.021 0.000 0.422 180 R C -0.588 175.780 176.300 0.113 0.000 1.091 180 R CA 1.075 57.237 56.100 0.102 0.000 1.168 180 R CB -1.737 28.583 30.300 0.033 0.000 1.752 180 R HN 0.346 nan 8.270 nan 0.000 0.547 181 D N 0.158 120.737 120.400 0.299 0.000 3.216 181 D HA 0.178 4.805 4.640 -0.021 0.000 0.348 181 D C -0.525 175.838 176.300 0.106 0.000 1.407 181 D CA -0.295 53.814 54.000 0.182 0.000 0.744 181 D CB 0.331 41.186 40.800 0.091 0.000 1.264 181 D HN 0.030 nan 8.370 nan 0.000 0.543 182 I N 2.544 123.097 120.570 -0.029 0.000 2.517 182 I HA 0.187 4.344 4.170 -0.021 0.000 0.285 182 I C 0.639 176.580 176.117 -0.293 0.000 1.106 182 I CA 0.419 61.557 61.300 -0.270 0.000 1.402 182 I CB -0.019 37.861 38.000 -0.201 0.000 1.399 182 I HN 0.228 nan 8.210 nan 0.000 0.535 183 K N 6.184 126.334 120.400 -0.417 0.000 2.597 183 K HA 0.477 4.784 4.320 -0.021 0.000 0.282 183 K C -2.913 173.426 176.600 -0.436 0.000 0.975 183 K CA -1.355 54.503 56.287 -0.714 0.000 0.867 183 K CB 1.363 33.440 32.500 -0.705 0.000 1.465 183 K HN -0.103 nan 8.250 nan 0.000 0.417 184 P HA -0.225 nan 4.420 nan 0.000 0.217 184 P C 0.710 177.977 177.300 -0.055 0.000 1.151 184 P CA 1.548 64.593 63.100 -0.093 0.000 0.849 184 P CB 0.141 31.913 31.700 0.119 0.000 0.787 185 Q N -1.457 118.270 119.800 -0.122 0.000 2.291 185 Q HA -0.058 4.269 4.340 -0.021 0.000 0.205 185 Q C 1.082 177.004 176.000 -0.130 0.000 0.970 185 Q CA 0.954 56.667 55.803 -0.150 0.000 0.876 185 Q CB -0.555 28.010 28.738 -0.288 0.000 0.935 185 Q HN 0.281 nan 8.270 nan 0.000 0.455 186 N N -0.372 118.234 118.700 -0.157 0.000 2.235 186 N HA 0.138 4.866 4.740 -0.021 0.000 0.209 186 N C -0.851 174.559 175.510 -0.167 0.000 1.122 186 N CA 0.204 53.168 53.050 -0.144 0.000 0.845 186 N CB 0.685 39.083 38.487 -0.149 0.000 1.004 186 N HN 0.193 nan 8.380 nan 0.000 0.499 187 L N 1.579 122.703 121.223 -0.164 0.000 2.301 187 L HA 0.441 4.768 4.340 -0.021 0.000 0.278 187 L C -0.185 176.582 176.870 -0.172 0.000 1.022 187 L CA -0.468 54.266 54.840 -0.178 0.000 0.854 187 L CB 1.168 43.111 42.059 -0.194 0.000 1.226 187 L HN -0.212 nan 8.230 nan 0.000 0.429 188 L N 3.791 124.919 121.223 -0.158 0.000 2.395 188 L HA 0.447 4.774 4.340 -0.021 0.000 0.269 188 L C -0.534 176.206 176.870 -0.217 0.000 1.133 188 L CA -0.548 54.190 54.840 -0.170 0.000 0.812 188 L CB 1.080 43.051 42.059 -0.146 0.000 1.125 188 L HN 0.342 nan 8.230 nan 0.000 0.452 189 L N 2.285 123.368 121.223 -0.234 0.000 2.431 189 L HA 0.400 4.728 4.340 -0.021 0.000 0.266 189 L C -0.536 176.227 176.870 -0.178 0.000 0.978 189 L CA -0.237 54.445 54.840 -0.265 0.000 0.822 189 L CB 1.935 43.758 42.059 -0.393 0.000 1.310 189 L HN 0.475 nan 8.230 nan 0.000 0.409 190 D N 4.885 125.214 120.400 -0.119 0.000 2.427 190 D HA 0.285 4.912 4.640 -0.021 0.000 0.226 190 D C -1.783 174.500 176.300 -0.029 0.000 1.076 190 D CA -1.682 52.274 54.000 -0.074 0.000 0.849 190 D CB 2.330 43.101 40.800 -0.048 0.000 1.052 190 D HN 0.270 nan 8.370 nan 0.000 0.515 191 P HA -0.163 nan 4.420 nan 0.000 0.216 191 P C 0.558 177.873 177.300 0.027 0.000 1.150 191 P CA 1.018 64.109 63.100 -0.014 0.000 0.843 191 P CB 0.671 32.347 31.700 -0.040 0.000 0.787 192 D N -0.515 119.899 120.400 0.023 0.000 2.137 192 D HA -0.077 4.551 4.640 -0.021 0.000 0.202 192 D C 2.025 178.356 176.300 0.052 0.000 0.970 192 D CA 2.052 56.074 54.000 0.037 0.000 0.837 192 D CB -0.876 39.938 40.800 0.024 0.000 0.981 192 D HN 0.319 nan 8.370 nan 0.000 0.475 193 T N -2.827 111.754 114.554 0.045 0.000 3.044 193 T HA 0.474 4.812 4.350 -0.021 0.000 0.250 193 T C 1.301 176.047 174.700 0.077 0.000 1.081 193 T CA 0.652 62.779 62.100 0.045 0.000 1.040 193 T CB 0.410 69.288 68.868 0.018 0.000 0.962 193 T HN 0.155 nan 8.240 nan 0.000 0.506 194 A N 0.079 122.975 122.820 0.126 0.000 2.899 194 A HA -0.104 4.204 4.320 -0.021 0.000 0.257 194 A C 0.423 178.125 177.584 0.197 0.000 1.335 194 A CA 0.655 52.837 52.037 0.241 0.000 0.924 194 A CB -2.641 16.509 19.000 0.250 0.000 1.105 194 A HN 0.611 nan 8.150 nan 0.000 0.765 195 V N 0.223 120.183 119.914 0.078 0.000 2.583 195 V HA 0.508 4.615 4.120 -0.021 0.000 0.287 195 V C 0.549 176.633 176.094 -0.016 0.000 1.051 195 V CA 0.640 62.957 62.300 0.028 0.000 1.010 195 V CB 1.529 33.343 31.823 -0.015 0.000 0.988 195 V HN 0.683 nan 8.190 nan 0.000 0.478 196 L N 5.897 127.109 121.223 -0.017 0.000 2.329 196 L HA 0.649 4.976 4.340 -0.021 0.000 0.279 196 L C -0.462 176.368 176.870 -0.068 0.000 1.014 196 L CA -0.398 54.388 54.840 -0.090 0.000 0.814 196 L CB 1.403 43.414 42.059 -0.081 0.000 1.257 196 L HN 0.567 nan 8.230 nan 0.000 0.424 197 K N 4.979 125.326 120.400 -0.088 0.000 2.471 197 K HA 0.391 4.698 4.320 -0.021 0.000 0.252 197 K C -1.441 175.131 176.600 -0.048 0.000 0.938 197 K CA -0.861 55.399 56.287 -0.046 0.000 0.796 197 K CB 2.453 34.930 32.500 -0.039 0.000 1.161 197 K HN 0.421 nan 8.250 nan 0.000 0.425 198 L N 3.958 125.176 121.223 -0.008 0.000 2.380 198 L HA 0.312 4.640 4.340 -0.021 0.000 0.273 198 L C -0.268 176.672 176.870 0.116 0.000 1.138 198 L CA 0.210 55.036 54.840 -0.024 0.000 0.832 198 L CB 0.311 42.355 42.059 -0.024 0.000 1.124 198 L HN 0.924 nan 8.230 nan 0.000 0.454 199 C N 1.866 121.190 119.300 0.039 0.000 3.307 199 C HA 0.718 5.166 4.460 -0.021 0.000 0.350 199 C C -0.150 174.885 174.990 0.074 0.000 1.549 199 C CA -0.587 58.520 59.018 0.148 0.000 1.396 199 C CB 1.154 28.937 27.740 0.072 0.000 1.970 199 C HN 0.974 nan 8.230 nan 0.000 0.441 200 D N -0.408 120.064 120.400 0.119 0.000 3.620 200 D HA -0.172 4.455 4.640 -0.021 0.000 0.237 200 D C -0.587 175.606 176.300 -0.179 0.000 1.111 200 D CA 0.439 54.456 54.000 0.028 0.000 1.070 200 D CB -1.143 39.653 40.800 -0.006 0.000 0.891 200 D HN 0.578 nan 8.370 nan 0.000 0.412 201 F N 0.553 120.432 119.950 -0.117 0.000 2.663 201 F HA 0.362 4.877 4.527 -0.020 0.000 0.299 201 F C 2.275 177.931 175.800 -0.241 0.000 1.143 201 F CA 0.250 58.107 58.000 -0.239 0.000 1.387 201 F CB 0.426 39.346 39.000 -0.134 0.000 1.019 201 F HN 0.382 nan 8.300 nan 0.000 0.523 202 G N -0.772 107.942 108.800 -0.143 0.000 2.498 202 G HA2 -0.167 3.780 3.960 -0.021 0.000 0.219 202 G HA3 -0.167 3.780 3.960 -0.021 0.000 0.219 202 G C 1.517 176.254 174.900 -0.271 0.000 1.119 202 G CA 0.952 45.924 45.100 -0.214 0.000 0.766 202 G HN 0.356 nan 8.290 nan 0.000 0.552 203 S N -0.253 115.295 115.700 -0.254 0.000 2.540 203 S HA 0.544 5.001 4.470 -0.021 0.000 0.222 203 S C 1.176 175.679 174.600 -0.162 0.000 1.008 203 S CA 0.007 58.092 58.200 -0.192 0.000 0.939 203 S CB 0.664 63.777 63.200 -0.144 0.000 0.865 203 S HN 0.591 nan 8.310 nan 0.000 0.499 204 A N 2.327 125.030 122.820 -0.195 0.000 2.483 204 A HA 0.514 4.821 4.320 -0.021 0.000 0.238 204 A C 0.274 177.859 177.584 0.000 0.000 1.070 204 A CA 0.336 52.329 52.037 -0.074 0.000 0.770 204 A CB 0.228 19.275 19.000 0.078 0.000 1.008 204 A HN 0.323 nan 8.150 nan 0.000 0.497 205 K N 0.974 121.399 120.400 0.041 0.000 2.578 205 K HA 0.238 4.546 4.320 -0.021 0.000 0.269 205 K C -1.108 175.521 176.600 0.048 0.000 0.941 205 K CA -0.484 55.824 56.287 0.034 0.000 0.847 205 K CB 1.370 33.879 32.500 0.016 0.000 1.397 205 K HN 0.845 nan 8.250 nan 0.000 0.422 206 Q N 4.253 124.073 119.800 0.034 0.000 2.293 206 Q HA 0.235 4.562 4.340 -0.021 0.000 0.263 206 Q C -0.919 175.085 176.000 0.008 0.000 1.002 206 Q CA -0.308 55.516 55.803 0.034 0.000 0.910 206 Q CB 0.598 29.354 28.738 0.030 0.000 1.185 206 Q HN 0.458 nan 8.270 nan 0.000 0.401 207 L N 4.737 125.959 121.223 -0.002 0.000 2.265 207 L HA 0.369 4.696 4.340 -0.021 0.000 0.288 207 L C -0.700 176.144 176.870 -0.042 0.000 1.058 207 L CA -0.792 54.022 54.840 -0.043 0.000 0.809 207 L CB 1.227 43.251 42.059 -0.057 0.000 1.179 207 L HN 0.415 nan 8.230 nan 0.000 0.429 208 V N 4.315 124.197 119.914 -0.054 0.000 2.357 208 V HA 0.310 4.418 4.120 -0.021 0.000 0.284 208 V C 0.483 176.544 176.094 -0.056 0.000 1.018 208 V CA -0.769 61.506 62.300 -0.041 0.000 0.841 208 V CB 1.457 33.263 31.823 -0.029 0.000 0.991 208 V HN 0.723 nan 8.190 nan 0.000 0.437 209 R N 3.012 123.485 120.500 -0.046 0.000 2.566 209 R HA 0.234 4.562 4.340 -0.021 0.000 0.273 209 R C 1.404 177.677 176.300 -0.045 0.000 0.981 209 R CA 1.597 57.669 56.100 -0.047 0.000 1.091 209 R CB 0.048 30.329 30.300 -0.031 0.000 0.924 209 R HN 1.171 nan 8.270 nan 0.000 0.411 210 G N 2.626 111.396 108.800 -0.051 0.000 2.253 210 G HA2 -0.291 3.656 3.960 -0.021 0.000 0.251 210 G HA3 -0.291 3.656 3.960 -0.021 0.000 0.251 210 G C -0.361 174.509 174.900 -0.050 0.000 0.998 210 G CA 0.404 45.478 45.100 -0.043 0.000 0.621 210 G HN 0.644 nan 8.290 nan 0.000 0.524 211 E N 1.650 121.811 120.200 -0.064 0.000 2.156 211 E HA 0.458 4.795 4.350 -0.021 0.000 0.279 211 E C -2.594 173.943 176.600 -0.104 0.000 0.965 211 E CA -1.984 54.376 56.400 -0.067 0.000 0.789 211 E CB 1.556 31.222 29.700 -0.057 0.000 1.098 211 E HN 0.163 nan 8.360 nan 0.000 0.397 212 P HA 0.066 nan 4.420 nan 0.000 0.271 212 P C -0.920 176.295 177.300 -0.142 0.000 1.218 212 P CA -0.122 62.911 63.100 -0.112 0.000 0.780 212 P CB 0.619 32.283 31.700 -0.059 0.000 0.901 213 N N 0.395 118.969 118.700 -0.210 0.000 2.225 213 N HA 0.270 4.997 4.740 -0.021 0.000 0.298 213 N C -0.860 174.609 175.510 -0.068 0.000 1.076 213 N CA -0.656 52.277 53.050 -0.196 0.000 0.792 213 N CB 1.996 40.231 38.487 -0.420 0.000 1.498 213 N HN 0.150 nan 8.380 nan 0.000 0.474 214 V N 0.053 119.912 119.914 -0.092 0.000 2.673 214 V HA 0.087 4.194 4.120 -0.021 0.000 0.303 214 V C 1.350 177.381 176.094 -0.105 0.000 1.046 214 V CA 0.108 62.262 62.300 -0.243 0.000 1.126 214 V CB 0.662 31.994 31.823 -0.818 0.000 0.934 214 V HN 0.839 nan 8.190 nan 0.000 0.487 215 S N 2.675 118.348 115.700 -0.045 0.000 2.575 215 S HA 0.050 4.508 4.470 -0.021 0.000 0.215 215 S C 0.961 175.547 174.600 -0.024 0.000 0.966 215 S CA 0.415 58.632 58.200 0.028 0.000 0.911 215 S CB -0.678 62.585 63.200 0.105 0.000 0.780 215 S HN 1.174 nan 8.310 nan 0.000 0.514 216 Y N 1.405 121.731 120.300 0.043 0.000 2.537 216 Y HA 0.605 5.142 4.550 -0.021 0.000 0.303 216 Y C 0.112 176.026 175.900 0.022 0.000 1.176 216 Y CA -2.145 55.967 58.100 0.020 0.000 1.273 216 Y CB -1.257 37.218 38.460 0.026 0.000 1.110 216 Y HN 0.254 nan 8.280 nan 0.000 0.518 217 I N -2.128 118.411 120.570 -0.051 0.000 3.078 217 I HA 0.606 4.763 4.170 -0.021 0.000 0.318 217 I C 0.471 176.589 176.117 0.002 0.000 1.016 217 I CA -1.952 59.344 61.300 -0.007 0.000 1.130 217 I CB 0.537 38.502 38.000 -0.059 0.000 1.397 217 I HN 0.157 nan 8.210 nan 0.000 0.570 218 C N 1.329 120.648 119.300 0.032 0.000 0.169 218 C HA -0.085 4.362 4.460 -0.021 0.000 0.017 218 C C 0.418 175.464 174.990 0.094 0.000 0.171 218 C CA 0.020 59.075 59.018 0.061 0.000 0.502 218 C CB -2.050 25.711 27.740 0.035 0.000 3.212 218 C HN 1.067 nan 8.230 nan 0.000 1.118 219 S N 5.077 120.859 115.700 0.136 0.000 2.565 219 S HA 0.472 4.930 4.470 -0.021 0.000 0.276 219 S C 0.286 174.996 174.600 0.185 0.000 1.326 219 S CA -0.125 58.161 58.200 0.144 0.000 1.045 219 S CB 0.814 64.100 63.200 0.143 0.000 0.918 219 S HN 0.933 nan 8.310 nan 0.000 0.505 220 R N 1.567 122.098 120.500 0.051 0.000 2.638 220 R HA 0.054 4.381 4.340 -0.021 0.000 0.268 220 R C -0.216 176.097 176.300 0.022 0.000 1.006 220 R CA 0.407 56.519 56.100 0.020 0.000 1.088 220 R CB -0.411 29.837 30.300 -0.086 0.000 0.950 220 R HN 0.963 nan 8.270 nan 0.000 0.419 221 Y N -0.777 119.477 120.300 -0.076 0.000 3.289 221 Y HA -0.356 4.182 4.550 -0.021 0.000 0.420 221 Y C 0.496 176.169 175.900 -0.379 0.000 1.397 221 Y CA 0.812 58.735 58.100 -0.295 0.000 1.969 221 Y CB -1.369 36.721 38.460 -0.617 0.000 0.897 221 Y HN 0.643 nan 8.280 nan 0.000 0.437 222 Y N 0.913 121.436 120.300 0.371 0.000 2.467 222 Y HA 0.276 4.813 4.550 -0.021 0.000 0.250 222 Y C 0.880 176.997 175.900 0.363 0.000 1.155 222 Y CA -0.328 57.985 58.100 0.355 0.000 1.249 222 Y CB 0.269 38.864 38.460 0.225 0.000 1.146 222 Y HN -0.146 nan 8.280 nan 0.000 0.524 223 R N 1.466 122.146 120.500 0.301 0.000 2.442 223 R HA 0.456 4.783 4.340 -0.021 0.000 0.291 223 R C 0.379 176.590 176.300 -0.148 0.000 1.069 223 R CA -0.193 55.964 56.100 0.095 0.000 1.022 223 R CB 0.606 30.906 30.300 0.000 0.000 0.976 223 R HN 0.145 nan 8.270 nan 0.000 0.443 224 A N 5.267 127.867 122.820 -0.367 0.000 2.406 224 A HA 0.160 4.467 4.320 -0.021 0.000 0.243 224 A C -1.457 175.649 177.584 -0.797 0.000 1.082 224 A CA -1.234 50.175 52.037 -1.046 0.000 0.786 224 A CB 0.026 18.742 19.000 -0.474 0.000 1.029 224 A HN 0.522 nan 8.150 nan 0.000 0.495 225 P HA -0.222 nan 4.420 nan 0.000 0.215 225 P C 1.348 178.553 177.300 -0.159 0.000 1.157 225 P CA 1.700 64.503 63.100 -0.495 0.000 0.874 225 P CB -0.008 31.511 31.700 -0.302 0.000 0.790 226 E N 0.349 120.501 120.200 -0.079 0.000 2.160 226 E HA -0.179 4.159 4.350 -0.021 0.000 0.195 226 E C 1.935 178.548 176.600 0.022 0.000 0.991 226 E CA 1.259 57.700 56.400 0.067 0.000 0.810 226 E CB -1.346 28.385 29.700 0.052 0.000 0.742 226 E HN 0.292 nan 8.360 nan 0.000 0.466 227 L N 0.404 121.549 121.223 -0.129 0.000 2.072 227 L HA -0.050 4.277 4.340 -0.021 0.000 0.205 227 L C 2.837 179.647 176.870 -0.100 0.000 1.079 227 L CA 0.834 55.586 54.840 -0.146 0.000 0.752 227 L CB -0.394 41.519 42.059 -0.244 0.000 0.906 227 L HN 0.042 nan 8.230 nan 0.000 0.436 228 I N -0.677 119.781 120.570 -0.187 0.000 2.264 228 I HA -0.310 3.847 4.170 -0.021 0.000 0.248 228 I C 2.055 178.045 176.117 -0.212 0.000 1.111 228 I CA 1.626 62.779 61.300 -0.245 0.000 1.382 228 I CB -0.290 37.460 38.000 -0.417 0.000 1.060 228 I HN 0.119 nan 8.210 nan 0.000 0.418 229 F N 0.830 120.731 119.950 -0.082 0.000 2.771 229 F HA 0.085 4.599 4.527 -0.021 0.000 0.299 229 F C 1.793 177.582 175.800 -0.018 0.000 1.177 229 F CA 0.569 58.540 58.000 -0.049 0.000 1.450 229 F CB -0.066 38.901 39.000 -0.056 0.000 1.114 229 F HN 0.246 nan 8.300 nan 0.000 0.587 230 G N 0.612 109.494 108.800 0.137 0.000 2.137 230 G HA2 -0.176 3.771 3.960 -0.021 0.000 0.237 230 G HA3 -0.176 3.771 3.960 -0.021 0.000 0.237 230 G C 0.224 175.201 174.900 0.129 0.000 1.002 230 G CA -0.200 44.970 45.100 0.117 0.000 0.702 230 G HN 0.602 nan 8.290 nan 0.000 0.515 231 A N -0.039 122.870 122.820 0.148 0.000 2.462 231 A HA 0.691 4.999 4.320 -0.021 0.000 0.243 231 A C 1.458 179.182 177.584 0.234 0.000 1.076 231 A CA 1.424 53.558 52.037 0.162 0.000 0.773 231 A CB 0.368 19.471 19.000 0.173 0.000 1.010 231 A HN 1.601 nan 8.150 nan 0.000 0.493 232 T N -1.933 112.698 114.554 0.127 0.000 3.040 232 T HA 0.140 4.478 4.350 -0.021 0.000 0.266 232 T C 0.129 174.736 174.700 -0.155 0.000 1.005 232 T CA 0.518 62.640 62.100 0.036 0.000 0.906 232 T CB 0.018 68.892 68.868 0.009 0.000 1.082 232 T HN 0.670 nan 8.240 nan 0.000 0.531 233 D N 1.029 121.378 120.400 -0.084 0.000 2.559 233 D HA 0.099 4.727 4.640 -0.021 0.000 0.234 233 D C 0.261 176.492 176.300 -0.115 0.000 1.226 233 D CA -0.808 53.110 54.000 -0.137 0.000 0.830 233 D CB -0.915 39.852 40.800 -0.054 0.000 1.028 233 D HN 0.608 nan 8.370 nan 0.000 0.492 234 Y N 0.488 120.782 120.300 -0.011 0.000 2.330 234 Y HA 0.496 5.033 4.550 -0.021 0.000 0.341 234 Y C 0.917 176.809 175.900 -0.012 0.000 1.278 234 Y CA -0.846 57.250 58.100 -0.007 0.000 1.453 234 Y CB 0.133 38.589 38.460 -0.006 0.000 1.342 234 Y HN -0.046 nan 8.280 nan 0.000 0.590 235 T N -2.788 111.892 114.554 0.211 0.000 2.804 235 T HA 0.318 4.655 4.350 -0.021 0.000 0.272 235 T C 0.717 175.497 174.700 0.133 0.000 0.986 235 T CA -0.451 61.708 62.100 0.099 0.000 0.999 235 T CB 0.963 69.856 68.868 0.043 0.000 1.307 235 T HN 0.617 nan 8.240 nan 0.000 0.586 236 S N 0.769 116.450 115.700 -0.031 0.000 2.500 236 S HA -0.068 4.389 4.470 -0.021 0.000 0.239 236 S C 2.120 176.692 174.600 -0.046 0.000 0.989 236 S CA 1.066 59.143 58.200 -0.205 0.000 0.951 236 S CB -0.775 61.963 63.200 -0.770 0.000 0.759 236 S HN 0.883 nan 8.310 nan 0.000 0.523 237 S N 2.156 117.896 115.700 0.068 0.000 2.537 237 S HA -0.070 4.388 4.470 -0.021 0.000 0.240 237 S C 1.709 176.443 174.600 0.223 0.000 0.981 237 S CA 0.738 59.039 58.200 0.170 0.000 0.948 237 S CB -0.989 62.306 63.200 0.158 0.000 0.759 237 S HN 0.781 nan 8.310 nan 0.000 0.531 238 I N -1.006 119.671 120.570 0.179 0.000 2.493 238 I HA -0.027 4.130 4.170 -0.021 0.000 0.254 238 I C 1.461 177.723 176.117 0.241 0.000 1.160 238 I CA 1.324 62.718 61.300 0.157 0.000 1.445 238 I CB -0.444 37.541 38.000 -0.025 0.000 1.086 238 I HN -0.027 nan 8.210 nan 0.000 0.433 239 D N 1.516 122.073 120.400 0.261 0.000 2.183 239 D HA -0.075 4.552 4.640 -0.021 0.000 0.203 239 D C 2.492 178.966 176.300 0.290 0.000 0.969 239 D CA 1.128 55.295 54.000 0.280 0.000 0.842 239 D CB -0.057 40.982 40.800 0.399 0.000 0.957 239 D HN 0.303 nan 8.370 nan 0.000 0.484 240 V N 0.772 120.897 119.914 0.351 0.000 2.427 240 V HA -0.168 3.940 4.120 -0.021 0.000 0.248 240 V C 2.137 178.431 176.094 0.333 0.000 1.051 240 V CA 1.085 63.601 62.300 0.360 0.000 1.048 240 V CB -0.387 31.633 31.823 0.330 0.000 0.666 240 V HN 0.395 nan 8.190 nan 0.000 0.456 241 W N 1.179 122.591 121.300 0.186 0.000 2.354 241 W HA -0.197 4.450 4.660 -0.021 0.000 0.315 241 W C 2.497 179.138 176.519 0.204 0.000 1.206 241 W CA 2.044 59.499 57.345 0.183 0.000 1.290 241 W CB -0.584 28.968 29.460 0.153 0.000 1.152 241 W HN 0.319 nan 8.180 nan 0.000 0.489 242 S N 1.143 117.122 115.700 0.464 0.000 2.374 242 S HA -0.203 4.254 4.470 -0.021 0.000 0.227 242 S C 2.126 176.832 174.600 0.178 0.000 1.037 242 S CA 1.939 60.360 58.200 0.368 0.000 1.024 242 S CB -0.857 62.509 63.200 0.277 0.000 0.861 242 S HN 0.384 nan 8.310 nan 0.000 0.456 243 A N 1.450 124.328 122.820 0.097 0.000 1.902 243 A HA 0.069 4.376 4.320 -0.021 0.000 0.217 243 A C 2.362 179.947 177.584 0.003 0.000 1.181 243 A CA 1.715 53.728 52.037 -0.040 0.000 0.623 243 A CB -1.408 17.521 19.000 -0.118 0.000 0.818 243 A HN 0.527 nan 8.150 nan 0.000 0.443 244 G N -1.034 107.786 108.800 0.033 0.000 2.422 244 G HA2 -0.242 3.705 3.960 -0.021 0.000 0.218 244 G HA3 -0.242 3.705 3.960 -0.021 0.000 0.218 244 G C 1.528 176.369 174.900 -0.098 0.000 1.146 244 G CA 1.296 46.360 45.100 -0.061 0.000 0.769 244 G HN 0.527 nan 8.290 nan 0.000 0.547 245 C N -0.179 119.082 119.300 -0.066 0.000 2.440 245 C HA 0.044 4.492 4.460 -0.021 0.000 0.278 245 C C 3.029 178.100 174.990 0.136 0.000 1.295 245 C CA 0.522 59.555 59.018 0.025 0.000 1.738 245 C CB -0.787 27.077 27.740 0.207 0.000 1.987 245 C HN 0.291 nan 8.230 nan 0.000 0.492 246 V N 0.859 120.870 119.914 0.162 0.000 2.358 246 V HA -0.169 3.938 4.120 -0.021 0.000 0.246 246 V C 2.363 178.497 176.094 0.067 0.000 1.047 246 V CA 1.859 64.239 62.300 0.132 0.000 1.035 246 V CB -0.711 31.121 31.823 0.016 0.000 0.658 246 V HN 0.511 nan 8.190 nan 0.000 0.452 247 L N 1.152 122.386 121.223 0.017 0.000 2.017 247 L HA -0.103 4.225 4.340 -0.021 0.000 0.208 247 L C 2.459 179.307 176.870 -0.037 0.000 1.073 247 L CA 2.518 57.348 54.840 -0.016 0.000 0.745 247 L CB -1.068 40.954 42.059 -0.061 0.000 0.894 247 L HN 0.210 nan 8.230 nan 0.000 0.432 248 A N -0.688 122.128 122.820 -0.007 0.000 1.883 248 A HA -0.303 4.005 4.320 -0.021 0.000 0.217 248 A C 2.337 180.008 177.584 0.144 0.000 1.186 248 A CA 1.935 54.053 52.037 0.134 0.000 0.624 248 A CB -0.865 18.195 19.000 0.099 0.000 0.822 248 A HN 0.663 nan 8.150 nan 0.000 0.444 249 E N -0.161 120.084 120.200 0.075 0.000 2.077 249 E HA -0.167 4.171 4.350 -0.021 0.000 0.193 249 E C 1.895 178.546 176.600 0.086 0.000 0.989 249 E CA 1.192 57.642 56.400 0.082 0.000 0.800 249 E CB -0.236 29.547 29.700 0.138 0.000 0.746 249 E HN 0.632 nan 8.360 nan 0.000 0.452 250 L N 0.429 121.697 121.223 0.075 0.000 2.141 250 L HA -0.163 4.164 4.340 -0.021 0.000 0.209 250 L C 2.452 179.341 176.870 0.032 0.000 1.094 250 L CA 0.669 55.543 54.840 0.057 0.000 0.763 250 L CB -0.276 41.825 42.059 0.068 0.000 0.908 250 L HN 0.276 nan 8.230 nan 0.000 0.437 251 L N -0.835 120.403 121.223 0.024 0.000 2.095 251 L HA -0.159 4.169 4.340 -0.021 0.000 0.204 251 L C 2.383 179.336 176.870 0.139 0.000 1.080 251 L CA 0.959 55.801 54.840 0.003 0.000 0.759 251 L CB -0.272 41.652 42.059 -0.225 0.000 0.914 251 L HN 0.235 nan 8.230 nan 0.000 0.439 252 L N -0.732 120.617 121.223 0.210 0.000 2.131 252 L HA 0.056 4.383 4.340 -0.021 0.000 0.206 252 L C 1.604 178.521 176.870 0.078 0.000 1.087 252 L CA 0.949 55.887 54.840 0.163 0.000 0.767 252 L CB -0.457 41.660 42.059 0.096 0.000 0.917 252 L HN 0.513 nan 8.230 nan 0.000 0.441 253 G N 0.014 108.854 108.800 0.066 0.000 2.159 253 G HA2 -0.215 3.732 3.960 -0.021 0.000 0.227 253 G HA3 -0.215 3.732 3.960 -0.021 0.000 0.227 253 G C 0.061 174.984 174.900 0.038 0.000 0.986 253 G CA 0.284 45.415 45.100 0.052 0.000 0.651 253 G HN 0.501 nan 8.290 nan 0.000 0.523 254 Q N -1.680 118.137 119.800 0.028 0.000 2.647 254 Q HA 0.591 4.918 4.340 -0.021 0.000 0.283 254 Q C -3.406 172.580 176.000 -0.024 0.000 0.943 254 Q CA -2.087 53.722 55.803 0.010 0.000 0.813 254 Q CB 1.140 29.867 28.738 -0.018 0.000 1.477 254 Q HN 0.076 nan 8.270 nan 0.000 0.393 255 P HA 0.025 nan 4.420 nan 0.000 0.265 255 P C -0.110 177.033 177.300 -0.261 0.000 1.187 255 P CA 0.189 63.200 63.100 -0.150 0.000 0.766 255 P CB 0.541 32.061 31.700 -0.301 0.000 0.820 256 I N 1.573 121.930 120.570 -0.355 0.000 3.030 256 I HA 0.045 4.203 4.170 -0.021 0.000 0.270 256 I C -0.098 175.626 176.117 -0.656 0.000 1.211 256 I CA 0.735 61.692 61.300 -0.571 0.000 1.479 256 I CB 0.254 37.773 38.000 -0.801 0.000 1.105 256 I HN 0.115 nan 8.210 nan 0.000 0.447 257 F N 2.935 122.773 119.950 -0.187 0.000 2.542 257 F HA 0.461 4.976 4.527 -0.021 0.000 0.323 257 F C -2.266 173.344 175.800 -0.317 0.000 1.411 257 F CA -3.206 54.697 58.000 -0.162 0.000 1.124 257 F CB -0.361 38.639 39.000 -0.001 0.000 1.331 257 F HN -0.067 nan 8.300 nan 0.000 0.560 258 P HA 0.561 nan 4.420 nan 0.000 0.275 258 P C -0.013 177.185 177.300 -0.170 0.000 1.266 258 P CA -0.108 62.583 63.100 -0.681 0.000 0.793 258 P CB 1.937 33.267 31.700 -0.617 0.000 1.074 259 G N 0.142 108.956 108.800 0.023 0.000 2.226 259 G HA2 0.048 3.996 3.960 -0.021 0.000 0.257 259 G HA3 0.048 3.996 3.960 -0.021 0.000 0.257 259 G C -0.232 174.778 174.900 0.185 0.000 1.732 259 G CA -0.483 44.678 45.100 0.101 0.000 0.914 259 G HN 0.300 nan 8.290 nan 0.000 0.742 260 D N -0.061 120.411 120.400 0.120 0.000 2.224 260 D HA 0.081 4.708 4.640 -0.021 0.000 0.205 260 D C 1.847 178.181 176.300 0.057 0.000 0.965 260 D CA 1.776 55.833 54.000 0.094 0.000 0.852 260 D CB 0.415 41.253 40.800 0.063 0.000 0.947 260 D HN 0.722 nan 8.370 nan 0.000 0.494 261 S N -1.927 113.798 115.700 0.043 0.000 2.671 261 S HA 0.586 5.044 4.470 -0.021 0.000 0.299 261 S C 1.333 175.928 174.600 -0.008 0.000 1.116 261 S CA -0.346 57.859 58.200 0.009 0.000 0.912 261 S CB 1.843 65.040 63.200 -0.004 0.000 1.130 261 S HN -0.004 nan 8.310 nan 0.000 0.501 262 G N 0.624 109.395 108.800 -0.050 0.000 2.440 262 G HA2 -0.126 3.822 3.960 -0.021 0.000 0.218 262 G HA3 -0.126 3.822 3.960 -0.021 0.000 0.218 262 G C 1.181 176.019 174.900 -0.103 0.000 1.154 262 G CA 1.063 46.103 45.100 -0.100 0.000 0.767 262 G HN 0.660 nan 8.290 nan 0.000 0.552 263 V N 1.469 121.332 119.914 -0.085 0.000 2.255 263 V HA -0.200 3.907 4.120 -0.021 0.000 0.247 263 V C 2.633 178.771 176.094 0.073 0.000 1.051 263 V CA 2.325 64.621 62.300 -0.006 0.000 1.018 263 V CB -0.478 31.317 31.823 -0.048 0.000 0.641 263 V HN 0.283 nan 8.190 nan 0.000 0.445 264 D N -0.437 119.987 120.400 0.040 0.000 2.104 264 D HA -0.194 4.434 4.640 -0.021 0.000 0.194 264 D C 2.346 178.665 176.300 0.031 0.000 0.994 264 D CA 1.357 55.386 54.000 0.049 0.000 0.830 264 D CB -0.322 40.503 40.800 0.042 0.000 0.959 264 D HN 0.537 nan 8.370 nan 0.000 0.452 265 Q N -0.054 119.752 119.800 0.010 0.000 2.096 265 Q HA -0.076 4.252 4.340 -0.021 0.000 0.204 265 Q C 2.475 178.425 176.000 -0.083 0.000 0.982 265 Q CA 0.728 56.527 55.803 -0.005 0.000 0.850 265 Q CB -0.110 28.629 28.738 0.001 0.000 0.901 265 Q HN 0.311 nan 8.270 nan 0.000 0.422 266 L N -0.211 120.932 121.223 -0.133 0.000 2.141 266 L HA -0.164 4.164 4.340 -0.021 0.000 0.209 266 L C 2.251 179.016 176.870 -0.175 0.000 1.094 266 L CA 0.573 55.258 54.840 -0.258 0.000 0.763 266 L CB -0.292 41.523 42.059 -0.408 0.000 0.908 266 L HN 0.123 nan 8.230 nan 0.000 0.437 267 V N -0.505 119.407 119.914 -0.002 0.000 2.358 267 V HA -0.221 3.886 4.120 -0.021 0.000 0.246 267 V C 2.491 178.591 176.094 0.010 0.000 1.047 267 V CA 1.503 63.837 62.300 0.057 0.000 1.035 267 V CB -0.411 31.483 31.823 0.119 0.000 0.658 267 V HN 0.417 nan 8.190 nan 0.000 0.452 268 E N -0.009 120.201 120.200 0.016 0.000 2.110 268 E HA -0.148 4.189 4.350 -0.021 0.000 0.193 268 E C 2.137 178.787 176.600 0.083 0.000 0.988 268 E CA 1.273 57.719 56.400 0.077 0.000 0.804 268 E CB -0.263 29.528 29.700 0.153 0.000 0.745 268 E HN 0.578 nan 8.360 nan 0.000 0.458 269 I N 0.726 121.191 120.570 -0.175 0.000 2.202 269 I HA -0.233 3.925 4.170 -0.021 0.000 0.242 269 I C 2.452 178.488 176.117 -0.135 0.000 1.091 269 I CA 0.826 61.840 61.300 -0.476 0.000 1.368 269 I CB -0.251 37.417 38.000 -0.554 0.000 1.058 269 I HN 0.019 nan 8.210 nan 0.000 0.410 270 I N 0.815 121.351 120.570 -0.057 0.000 2.264 270 I HA -0.318 3.839 4.170 -0.021 0.000 0.248 270 I C 2.392 178.516 176.117 0.011 0.000 1.111 270 I CA 1.509 62.825 61.300 0.027 0.000 1.382 270 I CB -0.401 37.587 38.000 -0.020 0.000 1.060 270 I HN 0.198 nan 8.210 nan 0.000 0.418 271 K N 0.037 120.430 120.400 -0.012 0.000 2.280 271 K HA -0.119 4.188 4.320 -0.021 0.000 0.202 271 K C 1.880 178.436 176.600 -0.074 0.000 1.047 271 K CA 1.071 57.332 56.287 -0.043 0.000 0.942 271 K CB 0.058 32.520 32.500 -0.064 0.000 0.739 271 K HN 0.257 nan 8.250 nan 0.000 0.457 272 V N 0.142 120.008 119.914 -0.079 0.000 2.627 272 V HA -0.081 4.026 4.120 -0.021 0.000 0.239 272 V C 1.611 177.529 176.094 -0.294 0.000 1.077 272 V CA 0.761 62.920 62.300 -0.234 0.000 1.103 272 V CB -0.047 31.586 31.823 -0.316 0.000 0.802 272 V HN 0.085 nan 8.190 nan 0.000 0.482 273 L N 0.736 121.850 121.223 -0.182 0.000 2.554 273 L HA 0.451 4.778 4.340 -0.021 0.000 0.226 273 L C 1.141 178.038 176.870 0.045 0.000 1.137 273 L CA 1.319 56.075 54.840 -0.140 0.000 0.863 273 L CB -1.106 40.704 42.059 -0.415 0.000 0.985 273 L HN 0.513 nan 8.230 nan 0.000 0.451 274 G N -1.068 107.776 108.800 0.073 0.000 2.781 274 G HA2 -0.231 3.716 3.960 -0.021 0.000 0.683 274 G HA3 -0.231 3.716 3.960 -0.021 0.000 0.683 274 G C -0.098 174.927 174.900 0.209 0.000 1.390 274 G CA -0.505 44.668 45.100 0.121 0.000 0.850 274 G HN -0.019 nan 8.290 nan 0.000 0.557 275 T N 3.290 117.917 114.554 0.123 0.000 2.902 275 T HA 0.442 4.779 4.350 -0.021 0.000 0.301 275 T C -1.804 172.908 174.700 0.020 0.000 1.012 275 T CA 0.285 62.424 62.100 0.065 0.000 1.151 275 T CB 0.835 69.737 68.868 0.057 0.000 0.946 275 T HN 0.542 nan 8.240 nan 0.000 0.542 276 P HA 0.185 nan 4.420 nan 0.000 0.276 276 P C 0.243 177.439 177.300 -0.173 0.000 1.235 276 P CA -0.476 62.379 63.100 -0.408 0.000 0.772 276 P CB 0.231 31.430 31.700 -0.836 0.000 0.871 277 T N -0.003 114.495 114.554 -0.093 0.000 2.900 277 T HA 0.089 4.427 4.350 -0.021 0.000 0.307 277 T C 1.394 176.044 174.700 -0.085 0.000 1.065 277 T CA -0.551 61.520 62.100 -0.048 0.000 1.105 277 T CB 0.639 69.503 68.868 -0.008 0.000 0.979 277 T HN 0.482 nan 8.240 nan 0.000 0.544 278 R N 0.643 121.106 120.500 -0.061 0.000 2.200 278 R HA -0.145 4.183 4.340 -0.021 0.000 0.234 278 R C 1.847 178.099 176.300 -0.080 0.000 1.127 278 R CA 1.511 57.565 56.100 -0.076 0.000 0.989 278 R CB -0.409 29.862 30.300 -0.048 0.000 0.869 278 R HN 0.737 nan 8.270 nan 0.000 0.459 279 E N 1.684 121.852 120.200 -0.054 0.000 2.028 279 E HA -0.184 4.154 4.350 -0.021 0.000 0.191 279 E C 2.009 178.577 176.600 -0.052 0.000 0.988 279 E CA 1.807 58.183 56.400 -0.039 0.000 0.799 279 E CB -0.113 29.580 29.700 -0.012 0.000 0.755 279 E HN 0.550 nan 8.360 nan 0.000 0.447 280 Q N -0.149 119.616 119.800 -0.058 0.000 2.135 280 Q HA -0.129 4.198 4.340 -0.021 0.000 0.204 280 Q C 2.381 178.294 176.000 -0.145 0.000 0.981 280 Q CA 1.623 57.390 55.803 -0.061 0.000 0.856 280 Q CB -0.215 28.489 28.738 -0.057 0.000 0.902 280 Q HN 0.412 nan 8.270 nan 0.000 0.425 281 I N 0.389 120.822 120.570 -0.230 0.000 2.286 281 I HA -0.274 3.883 4.170 -0.021 0.000 0.248 281 I C 2.638 178.598 176.117 -0.262 0.000 1.115 281 I CA 1.013 62.100 61.300 -0.355 0.000 1.392 281 I CB -0.322 37.447 38.000 -0.384 0.000 1.065 281 I HN 0.179 nan 8.210 nan 0.000 0.418 282 R N 1.184 121.589 120.500 -0.159 0.000 2.092 282 R HA -0.165 4.163 4.340 -0.021 0.000 0.231 282 R C 2.078 178.334 176.300 -0.073 0.000 1.119 282 R CA 1.343 57.380 56.100 -0.104 0.000 0.970 282 R CB -0.036 30.224 30.300 -0.067 0.000 0.864 282 R HN 0.321 nan 8.270 nan 0.000 0.440 283 E N 0.543 120.710 120.200 -0.056 0.000 2.077 283 E HA -0.222 4.115 4.350 -0.021 0.000 0.193 283 E C 2.054 178.649 176.600 -0.008 0.000 0.989 283 E CA 1.543 57.934 56.400 -0.014 0.000 0.800 283 E CB -0.222 29.488 29.700 0.016 0.000 0.746 283 E HN 0.510 nan 8.360 nan 0.000 0.452 284 M N -0.065 119.510 119.600 -0.041 0.000 2.160 284 M HA -0.066 4.401 4.480 -0.021 0.000 0.264 284 M C 0.695 176.988 176.300 -0.013 0.000 1.073 284 M CA 0.815 56.107 55.300 -0.013 0.000 1.142 284 M CB 0.015 32.604 32.600 -0.019 0.000 1.358 284 M HN -0.098 nan 8.290 nan 0.000 0.422 285 N N 0.252 118.899 118.700 -0.088 0.000 2.599 285 N HA 0.324 5.052 4.740 -0.021 0.000 0.283 285 N C -2.734 172.729 175.510 -0.078 0.000 1.160 285 N CA -1.234 51.785 53.050 -0.052 0.000 0.869 285 N CB 1.422 39.898 38.487 -0.018 0.000 1.448 285 N HN -0.207 nan 8.380 nan 0.000 0.535 291 F N 2.459 122.453 119.950 0.072 0.000 2.364 291 F HA 0.547 5.062 4.527 -0.021 0.000 0.316 291 F C -0.078 175.692 175.800 -0.051 0.000 1.133 291 F CA -0.445 57.545 58.000 -0.017 0.000 1.051 291 F CB 0.979 39.952 39.000 -0.045 0.000 1.342 291 F HN -0.305 nan 8.300 nan 0.000 0.507 292 K N 2.322 122.361 120.400 -0.601 0.000 2.394 292 K HA 0.375 4.682 4.320 -0.021 0.000 0.260 292 K C -1.641 174.703 176.600 -0.427 0.000 0.967 292 K CA -0.294 55.756 56.287 -0.394 0.000 0.855 292 K CB 1.213 33.443 32.500 -0.450 0.000 1.101 292 K HN 0.345 nan 8.250 nan 0.000 0.433 293 F N 2.205 122.181 119.950 0.044 0.000 2.538 293 F HA 0.388 4.902 4.527 -0.021 0.000 0.325 293 F C -1.741 174.081 175.800 0.038 0.000 1.066 293 F CA -2.341 55.714 58.000 0.093 0.000 0.946 293 F CB 1.225 40.312 39.000 0.145 0.000 1.199 293 F HN 0.322 nan 8.300 nan 0.000 0.473 294 P HA 0.042 nan 4.420 nan 0.000 0.267 294 P C -1.095 176.281 177.300 0.127 0.000 1.209 294 P CA -0.285 62.896 63.100 0.134 0.000 0.763 294 P CB 0.493 32.264 31.700 0.118 0.000 0.816 295 Q N 3.531 123.381 119.800 0.083 0.000 2.337 295 Q HA 0.186 4.513 4.340 -0.021 0.000 0.255 295 Q C -0.862 175.171 176.000 0.056 0.000 1.205 295 Q CA 0.715 56.558 55.803 0.068 0.000 0.902 295 Q CB -0.857 27.908 28.738 0.046 0.000 1.433 295 Q HN 0.380 nan 8.270 nan 0.000 0.471 296 I N 4.244 124.851 120.570 0.061 0.000 2.474 296 I HA 0.310 4.467 4.170 -0.021 0.000 0.294 296 I C -0.015 176.130 176.117 0.048 0.000 1.005 296 I CA -1.167 60.161 61.300 0.046 0.000 1.113 296 I CB 1.742 39.766 38.000 0.040 0.000 1.289 296 I HN 0.475 nan 8.210 nan 0.000 0.436 297 K N 5.036 125.460 120.400 0.040 0.000 2.218 297 K HA 0.648 4.955 4.320 -0.021 0.000 0.276 297 K C -0.060 176.567 176.600 0.045 0.000 1.022 297 K CA -0.601 55.713 56.287 0.045 0.000 0.946 297 K CB 1.049 33.573 32.500 0.039 0.000 1.000 297 K HN 0.597 nan 8.250 nan 0.000 0.468 298 A N 2.352 125.200 122.820 0.047 0.000 2.587 298 A HA -0.114 4.193 4.320 -0.021 0.000 0.233 298 A C -0.458 177.141 177.584 0.026 0.000 1.049 298 A CA 0.186 52.237 52.037 0.024 0.000 0.754 298 A CB -0.388 18.629 19.000 0.028 0.000 0.977 298 A HN 0.830 nan 8.150 nan 0.000 0.509 299 H N 3.801 122.777 119.070 -0.157 0.000 2.552 299 H HA 0.438 4.982 4.556 -0.021 0.000 0.311 299 H C -2.238 172.969 175.328 -0.201 0.000 1.071 299 H CA -2.051 53.894 56.048 -0.172 0.000 1.307 299 H CB 0.845 30.476 29.762 -0.219 0.000 1.416 299 H HN 0.435 nan 8.280 nan 0.000 0.464 300 P HA -0.153 nan 4.420 nan 0.000 0.255 300 P C 0.389 177.498 177.300 -0.319 0.000 1.173 300 P CA 0.384 63.312 63.100 -0.287 0.000 0.780 300 P CB 0.155 31.728 31.700 -0.211 0.000 0.758 301 W N 3.010 124.217 121.300 -0.154 0.000 2.296 301 W HA -0.206 4.441 4.660 -0.021 0.000 0.296 301 W C 2.323 178.825 176.519 -0.029 0.000 1.220 301 W CA 1.795 59.098 57.345 -0.071 0.000 1.223 301 W CB -1.251 28.228 29.460 0.032 0.000 1.139 301 W HN 0.295 nan 8.180 nan 0.000 0.534 302 T N -0.218 114.442 114.554 0.177 0.000 2.833 302 T HA -0.190 4.147 4.350 -0.021 0.000 0.269 302 T C 1.404 176.145 174.700 0.068 0.000 1.054 302 T CA 1.345 63.527 62.100 0.137 0.000 1.135 302 T CB -0.209 68.699 68.868 0.068 0.000 0.869 302 T HN 0.204 nan 8.240 nan 0.000 0.466 303 K N 0.645 120.992 120.400 -0.089 0.000 2.487 303 K HA 0.151 4.459 4.320 -0.021 0.000 0.192 303 K C 1.817 178.402 176.600 -0.024 0.000 1.027 303 K CA 0.084 56.322 56.287 -0.081 0.000 1.054 303 K CB 0.176 32.569 32.500 -0.178 0.000 0.824 303 K HN 0.187 nan 8.250 nan 0.000 0.510 304 V N 0.750 120.587 119.914 -0.127 0.000 2.488 304 V HA -0.066 4.042 4.120 -0.021 0.000 0.246 304 V C 0.806 176.616 176.094 -0.474 0.000 1.046 304 V CA 1.242 63.343 62.300 -0.331 0.000 1.053 304 V CB -0.227 31.227 31.823 -0.616 0.000 0.679 304 V HN 0.049 nan 8.190 nan 0.000 0.458 305 F N 0.034 120.018 119.950 0.057 0.000 2.497 305 F HA 0.556 5.070 4.527 -0.021 0.000 0.331 305 F C 0.934 176.745 175.800 0.018 0.000 1.060 305 F CA -1.466 56.551 58.000 0.027 0.000 0.989 305 F CB 0.424 39.431 39.000 0.013 0.000 1.245 305 F HN -0.012 nan 8.300 nan 0.000 0.486 306 R N 0.824 121.448 120.500 0.206 0.000 2.861 306 R HA 0.108 4.435 4.340 -0.021 0.000 0.268 306 R C -2.278 174.084 176.300 0.105 0.000 1.027 306 R CA -0.829 55.340 56.100 0.115 0.000 1.163 306 R CB -0.633 29.720 30.300 0.089 0.000 1.060 306 R HN 0.297 nan 8.270 nan 0.000 0.483 307 P HA -0.163 nan 4.420 nan 0.000 0.216 307 P C 0.660 177.986 177.300 0.044 0.000 1.153 307 P CA 1.533 64.665 63.100 0.053 0.000 0.858 307 P CB 0.027 31.749 31.700 0.038 0.000 0.789 308 R N -1.261 119.262 120.500 0.038 0.000 2.328 308 R HA 0.030 4.357 4.340 -0.021 0.000 0.207 308 R C 0.280 176.589 176.300 0.015 0.000 1.056 308 R CA 0.508 56.623 56.100 0.024 0.000 1.016 308 R CB -0.995 29.318 30.300 0.022 0.000 0.872 308 R HN 0.207 nan 8.270 nan 0.000 0.471 309 T N 3.659 118.225 114.554 0.021 0.000 2.792 309 T HA 0.047 4.385 4.350 -0.021 0.000 0.286 309 T C -2.239 172.433 174.700 -0.048 0.000 0.970 309 T CA -0.759 61.324 62.100 -0.028 0.000 1.187 309 T CB 0.655 69.505 68.868 -0.029 0.000 0.915 309 T HN -0.012 nan 8.240 nan 0.000 0.529 310 P HA 0.074 nan 4.420 nan 0.000 0.262 310 P C -1.816 175.443 177.300 -0.069 0.000 1.182 310 P CA -1.154 61.933 63.100 -0.021 0.000 0.761 310 P CB 0.221 31.957 31.700 0.061 0.000 0.795 311 P HA -0.197 nan 4.420 nan 0.000 0.216 311 P C 1.017 178.277 177.300 -0.067 0.000 1.150 311 P CA 1.483 64.558 63.100 -0.042 0.000 0.843 311 P CB 0.081 31.774 31.700 -0.012 0.000 0.787 312 E N -0.533 119.657 120.200 -0.016 0.000 2.150 312 E HA -0.101 4.237 4.350 -0.021 0.000 0.193 312 E C 2.088 178.556 176.600 -0.221 0.000 0.985 312 E CA 1.322 57.748 56.400 0.042 0.000 0.814 312 E CB -1.033 28.788 29.700 0.202 0.000 0.752 312 E HN 0.166 nan 8.360 nan 0.000 0.466 313 A N 0.759 123.293 122.820 -0.477 0.000 1.873 313 A HA -0.143 4.165 4.320 -0.021 0.000 0.215 313 A C 2.227 179.321 177.584 -0.817 0.000 1.186 313 A CA 1.169 52.529 52.037 -1.129 0.000 0.616 313 A CB -0.628 17.763 19.000 -1.014 0.000 0.823 313 A HN 0.190 nan 8.150 nan 0.000 0.442 314 I N -0.131 120.101 120.570 -0.564 0.000 2.226 314 I HA -0.290 3.868 4.170 -0.021 0.000 0.245 314 I C 2.974 178.832 176.117 -0.432 0.000 1.100 314 I CA 1.088 62.127 61.300 -0.435 0.000 1.374 314 I CB -0.448 37.471 38.000 -0.135 0.000 1.057 314 I HN 0.362 nan 8.210 nan 0.000 0.413 315 A N 0.953 123.592 122.820 -0.302 0.000 1.877 315 A HA -0.227 4.081 4.320 -0.021 0.000 0.216 315 A C 2.277 179.668 177.584 -0.322 0.000 1.186 315 A CA 1.662 53.571 52.037 -0.214 0.000 0.620 315 A CB -0.850 18.136 19.000 -0.024 0.000 0.822 315 A HN 0.393 nan 8.150 nan 0.000 0.443 316 L N -0.190 120.715 121.223 -0.531 0.000 2.012 316 L HA -0.179 4.148 4.340 -0.021 0.000 0.210 316 L C 2.485 179.021 176.870 -0.557 0.000 1.073 316 L CA 2.160 56.544 54.840 -0.760 0.000 0.748 316 L CB -1.079 40.331 42.059 -1.082 0.000 0.891 316 L HN 0.458 nan 8.230 nan 0.000 0.431 317 C N -0.223 118.692 119.300 -0.642 0.000 2.398 317 C HA -0.206 4.242 4.460 -0.021 0.000 0.276 317 C C 3.212 177.710 174.990 -0.819 0.000 1.222 317 C CA 1.467 60.072 59.018 -0.688 0.000 1.746 317 C CB -1.289 25.962 27.740 -0.815 0.000 2.039 317 C HN 0.835 nan 8.230 nan 0.000 0.470 318 S N 0.295 115.382 115.700 -1.022 0.000 2.442 318 S HA -0.107 4.351 4.470 -0.021 0.000 0.236 318 S C 1.663 176.085 174.600 -0.296 0.000 1.007 318 S CA 1.047 58.744 58.200 -0.839 0.000 0.965 318 S CB -0.363 62.390 63.200 -0.745 0.000 0.773 318 S HN 0.569 nan 8.310 nan 0.000 0.504 319 R N 0.448 120.793 120.500 -0.259 0.000 2.300 319 R HA 0.417 4.744 4.340 -0.021 0.000 0.199 319 R C 1.652 177.907 176.300 -0.076 0.000 0.920 319 R CA 0.184 56.218 56.100 -0.110 0.000 1.046 319 R CB -0.534 29.721 30.300 -0.075 0.000 0.984 319 R HN 0.477 nan 8.270 nan 0.000 0.493 320 L N -0.266 120.878 121.223 -0.132 0.000 2.349 320 L HA 0.198 4.525 4.340 -0.021 0.000 0.200 320 L C 0.867 177.717 176.870 -0.034 0.000 1.064 320 L CA 0.303 55.113 54.840 -0.050 0.000 0.821 320 L CB -0.009 42.015 42.059 -0.059 0.000 1.027 320 L HN -0.058 nan 8.230 nan 0.000 0.476 321 L N 2.039 123.163 121.223 -0.165 0.000 2.423 321 L HA 0.185 4.513 4.340 -0.021 0.000 0.249 321 L C -0.290 176.648 176.870 0.112 0.000 1.276 321 L CA 0.087 54.767 54.840 -0.266 0.000 1.199 321 L CB -0.307 41.593 42.059 -0.264 0.000 1.407 321 L HN 0.181 nan 8.230 nan 0.000 0.410 322 E N 0.169 120.545 120.200 0.293 0.000 2.212 322 E HA 0.164 4.501 4.350 -0.021 0.000 0.268 322 E C 0.040 176.865 176.600 0.376 0.000 0.902 322 E CA -0.662 55.897 56.400 0.265 0.000 0.779 322 E CB 1.933 31.752 29.700 0.199 0.000 1.172 322 E HN 0.260 nan 8.360 nan 0.000 0.409 323 Y N 1.283 121.764 120.300 0.302 0.000 2.070 323 Y HA -0.161 4.376 4.550 -0.021 0.000 0.280 323 Y C 1.409 177.381 175.900 0.120 0.000 1.148 323 Y CA 0.850 59.053 58.100 0.172 0.000 1.125 323 Y CB 0.139 38.664 38.460 0.108 0.000 0.975 323 Y HN 0.289 nan 8.280 nan 0.000 0.492 324 T N 2.922 117.653 114.554 0.294 0.000 2.761 324 T HA -0.004 4.333 4.350 -0.021 0.000 0.287 324 T C -1.827 172.976 174.700 0.172 0.000 0.931 324 T CA -0.980 61.229 62.100 0.181 0.000 1.164 324 T CB 0.848 69.801 68.868 0.141 0.000 0.876 324 T HN 0.102 nan 8.240 nan 0.000 0.534 325 P HA -0.176 nan 4.420 nan 0.000 0.215 325 P C 1.938 179.317 177.300 0.131 0.000 1.163 325 P CA 1.297 64.485 63.100 0.147 0.000 0.894 325 P CB -0.156 31.614 31.700 0.117 0.000 0.791 326 T N -3.543 111.071 114.554 0.101 0.000 3.077 326 T HA 0.009 4.347 4.350 -0.021 0.000 0.269 326 T C 1.640 176.391 174.700 0.085 0.000 1.146 326 T CA 1.033 63.183 62.100 0.083 0.000 1.091 326 T CB -0.889 68.016 68.868 0.062 0.000 0.892 326 T HN 0.034 nan 8.240 nan 0.000 0.533 327 A N 0.984 123.866 122.820 0.103 0.000 2.195 327 A HA 0.317 4.624 4.320 -0.021 0.000 0.210 327 A C 1.328 178.971 177.584 0.098 0.000 1.165 327 A CA -0.448 51.647 52.037 0.096 0.000 0.806 327 A CB -0.151 18.915 19.000 0.109 0.000 0.847 327 A HN 0.507 nan 8.150 nan 0.000 0.482 328 R N -0.201 120.372 120.500 0.121 0.000 2.641 328 R HA 0.443 4.770 4.340 -0.021 0.000 0.269 328 R C -0.502 175.847 176.300 0.083 0.000 1.074 328 R CA -0.429 55.741 56.100 0.118 0.000 1.133 328 R CB 0.443 30.849 30.300 0.176 0.000 1.029 328 R HN 0.305 nan 8.270 nan 0.000 0.488 329 L N 1.348 122.599 121.223 0.046 0.000 2.467 329 L HA 0.072 4.400 4.340 -0.021 0.000 0.270 329 L C 1.124 178.014 176.870 0.034 0.000 1.205 329 L CA -0.010 54.839 54.840 0.014 0.000 0.828 329 L CB 0.295 42.324 42.059 -0.050 0.000 1.101 329 L HN 0.764 nan 8.230 nan 0.000 0.479 330 T N -1.434 113.137 114.554 0.029 0.000 2.847 330 T HA 0.258 4.595 4.350 -0.021 0.000 0.279 330 T C -1.955 172.756 174.700 0.018 0.000 0.984 330 T CA -1.739 60.403 62.100 0.070 0.000 0.988 330 T CB 1.370 70.279 68.868 0.068 0.000 1.040 330 T HN 0.328 nan 8.240 nan 0.000 0.528 331 P HA -0.056 nan 4.420 nan 0.000 0.215 331 P C 1.712 178.990 177.300 -0.037 0.000 1.157 331 P CA 0.357 63.494 63.100 0.061 0.000 0.868 331 P CB -0.060 31.711 31.700 0.117 0.000 0.788 332 L N 0.146 121.376 121.223 0.012 0.000 2.042 332 L HA -0.194 4.133 4.340 -0.021 0.000 0.210 332 L C 2.061 178.911 176.870 -0.034 0.000 1.076 332 L CA 1.931 56.769 54.840 -0.003 0.000 0.749 332 L CB -1.215 40.846 42.059 0.004 0.000 0.893 332 L HN -0.021 nan 8.230 nan 0.000 0.432 333 E N -0.892 119.287 120.200 -0.035 0.000 2.110 333 E HA -0.207 4.130 4.350 -0.021 0.000 0.193 333 E C 2.166 178.753 176.600 -0.022 0.000 0.988 333 E CA 1.004 57.392 56.400 -0.020 0.000 0.804 333 E CB -0.289 29.404 29.700 -0.011 0.000 0.745 333 E HN 0.635 nan 8.360 nan 0.000 0.458 334 A N 0.948 123.665 122.820 -0.173 0.000 1.877 334 A HA -0.193 4.114 4.320 -0.021 0.000 0.216 334 A C 2.434 180.052 177.584 0.057 0.000 1.186 334 A CA 1.167 53.022 52.037 -0.303 0.000 0.620 334 A CB -0.922 17.289 19.000 -1.316 0.000 0.822 334 A HN 0.369 nan 8.150 nan 0.000 0.443 335 C N -0.859 118.412 119.300 -0.050 0.000 2.403 335 C HA -0.030 4.418 4.460 -0.021 0.000 0.277 335 C C 3.096 178.311 174.990 0.374 0.000 1.248 335 C CA 0.963 60.004 59.018 0.039 0.000 1.762 335 C CB -1.362 26.314 27.740 -0.106 0.000 2.014 335 C HN 0.681 nan 8.230 nan 0.000 0.486 336 A N -1.295 121.669 122.820 0.240 0.000 2.238 336 A HA 0.001 4.308 4.320 -0.021 0.000 0.208 336 A C 0.967 178.698 177.584 0.245 0.000 1.177 336 A CA 0.278 52.444 52.037 0.214 0.000 0.804 336 A CB -0.755 18.289 19.000 0.074 0.000 0.823 336 A HN 0.787 nan 8.150 nan 0.000 0.482 337 H N 0.309 119.524 119.070 0.242 0.000 2.871 337 H HA 0.108 4.652 4.556 -0.021 0.000 0.355 337 H C 1.052 176.459 175.328 0.131 0.000 1.092 337 H CA 0.872 57.007 56.048 0.145 0.000 1.420 337 H CB 0.960 30.776 29.762 0.089 0.000 1.400 337 H HN 0.229 nan 8.280 nan 0.000 0.604 338 S N 3.948 119.514 115.700 -0.223 0.000 2.419 338 S HA -0.197 4.260 4.470 -0.021 0.000 0.235 338 S C 1.774 176.446 174.600 0.120 0.000 1.019 338 S CA 1.054 59.223 58.200 -0.050 0.000 0.982 338 S CB -0.350 62.748 63.200 -0.170 0.000 0.789 338 S HN 0.652 nan 8.310 nan 0.000 0.490 339 F N 1.543 121.570 119.950 0.128 0.000 2.250 339 F HA -0.064 4.450 4.527 -0.021 0.000 0.301 339 F C 1.128 176.735 175.800 -0.322 0.000 1.077 339 F CA 0.947 58.810 58.000 -0.228 0.000 1.348 339 F CB -0.461 38.199 39.000 -0.567 0.000 1.040 339 F HN 0.205 nan 8.300 nan 0.000 0.509 340 F N -0.385 119.605 119.950 0.068 0.000 2.693 340 F HA 0.076 4.591 4.527 -0.021 0.000 0.303 340 F C 1.708 177.472 175.800 -0.061 0.000 1.097 340 F CA -0.286 57.674 58.000 -0.066 0.000 1.330 340 F CB -0.420 38.684 39.000 0.173 0.000 1.067 340 F HN -0.164 nan 8.300 nan 0.000 0.565 341 D N 1.015 121.459 120.400 0.073 0.000 2.158 341 D HA -0.246 4.381 4.640 -0.021 0.000 0.197 341 D C 2.107 178.412 176.300 0.008 0.000 0.995 341 D CA 1.294 55.322 54.000 0.047 0.000 0.846 341 D CB -0.216 40.590 40.800 0.011 0.000 0.941 341 D HN 0.436 nan 8.370 nan 0.000 0.456 342 E N 0.312 120.479 120.200 -0.054 0.000 2.160 342 E HA -0.152 4.185 4.350 -0.021 0.000 0.195 342 E C 2.049 178.622 176.600 -0.045 0.000 0.991 342 E CA 0.549 56.906 56.400 -0.072 0.000 0.810 342 E CB -0.106 29.513 29.700 -0.133 0.000 0.742 342 E HN 0.275 nan 8.360 nan 0.000 0.466 343 L N -0.010 121.190 121.223 -0.038 0.000 2.275 343 L HA -0.063 4.264 4.340 -0.021 0.000 0.215 343 L C 2.244 179.207 176.870 0.154 0.000 1.119 343 L CA 0.816 55.634 54.840 -0.037 0.000 0.790 343 L CB -0.175 41.761 42.059 -0.205 0.000 0.919 343 L HN 0.050 nan 8.230 nan 0.000 0.443 344 R N -0.511 120.092 120.500 0.172 0.000 2.334 344 R HA 0.032 4.359 4.340 -0.021 0.000 0.220 344 R C 0.103 176.507 176.300 0.173 0.000 0.917 344 R CA -0.201 56.033 56.100 0.224 0.000 1.073 344 R CB -0.037 30.321 30.300 0.097 0.000 1.056 344 R HN 0.115 nan 8.270 nan 0.000 0.506 345 D N 1.499 121.946 120.400 0.078 0.000 2.312 345 D HA 0.040 4.667 4.640 -0.021 0.000 0.252 345 D C -1.335 174.877 176.300 -0.146 0.000 1.150 345 D CA -2.338 51.643 54.000 -0.031 0.000 0.870 345 D CB 1.541 42.313 40.800 -0.047 0.000 1.153 345 D HN -0.059 nan 8.370 nan 0.000 0.457 346 P HA -0.133 nan 4.420 nan 0.000 0.220 346 P C 0.359 177.482 177.300 -0.295 0.000 1.144 346 P CA 0.826 63.492 63.100 -0.723 0.000 0.800 346 P CB 0.465 31.744 31.700 -0.702 0.000 0.772 347 N N -0.473 118.121 118.700 -0.175 0.000 2.280 347 N HA 0.035 4.763 4.740 -0.021 0.000 0.192 347 N C 0.448 175.913 175.510 -0.076 0.000 1.109 347 N CA -0.121 52.865 53.050 -0.106 0.000 0.855 347 N CB 0.408 38.843 38.487 -0.087 0.000 0.974 347 N HN 0.072 nan 8.380 nan 0.000 0.482 348 V N 1.716 121.589 119.914 -0.069 0.000 2.763 348 V HA 0.044 4.151 4.120 -0.021 0.000 0.306 348 V C -0.158 175.905 176.094 -0.051 0.000 1.059 348 V CA 0.425 62.690 62.300 -0.060 0.000 1.138 348 V CB 0.539 32.332 31.823 -0.049 0.000 0.940 348 V HN 0.047 nan 8.190 nan 0.000 0.489 349 K N 5.321 125.682 120.400 -0.064 0.000 2.509 349 K HA 0.527 4.835 4.320 -0.021 0.000 0.266 349 K C -1.098 175.456 176.600 -0.076 0.000 0.987 349 K CA -0.713 55.542 56.287 -0.053 0.000 0.868 349 K CB 2.072 34.547 32.500 -0.042 0.000 1.421 349 K HN 0.590 nan 8.250 nan 0.000 0.444 350 L N 1.760 122.950 121.223 -0.054 0.000 2.439 350 L HA 0.218 4.545 4.340 -0.021 0.000 0.261 350 L C -1.304 175.537 176.870 -0.048 0.000 1.153 350 L CA -1.742 53.060 54.840 -0.063 0.000 0.808 350 L CB 0.339 42.405 42.059 0.012 0.000 1.126 350 L HN 0.320 nan 8.230 nan 0.000 0.460 351 P HA -0.139 nan 4.420 nan 0.000 0.218 351 P C 0.653 177.978 177.300 0.041 0.000 1.148 351 P CA 1.054 64.150 63.100 -0.007 0.000 0.822 351 P CB -0.015 31.706 31.700 0.036 0.000 0.784 352 N N -1.179 117.562 118.700 0.069 0.000 2.515 352 N HA 0.040 4.768 4.740 -0.021 0.000 0.191 352 N C 1.242 176.771 175.510 0.032 0.000 1.182 352 N CA 0.962 54.047 53.050 0.058 0.000 0.879 352 N CB -1.117 37.412 38.487 0.070 0.000 0.984 352 N HN 0.179 nan 8.380 nan 0.000 0.453 353 G N -0.520 108.291 108.800 0.017 0.000 2.199 353 G HA2 -0.340 3.608 3.960 -0.021 0.000 0.254 353 G HA3 -0.340 3.608 3.960 -0.021 0.000 0.254 353 G C 0.149 175.052 174.900 0.006 0.000 0.982 353 G CA 0.185 45.289 45.100 0.006 0.000 0.632 353 G HN 0.527 nan 8.290 nan 0.000 0.529 354 R N 0.845 121.353 120.500 0.013 0.000 2.577 354 R HA 0.509 4.836 4.340 -0.021 0.000 0.269 354 R C -0.262 176.040 176.300 0.003 0.000 1.084 354 R CA -0.396 55.710 56.100 0.011 0.000 1.163 354 R CB 0.378 30.690 30.300 0.020 0.000 1.100 354 R HN 0.305 nan 8.270 nan 0.000 0.547 355 D N 0.386 120.787 120.400 0.003 0.000 2.357 355 D HA 0.044 4.671 4.640 -0.021 0.000 0.242 355 D C 0.068 176.363 176.300 -0.007 0.000 1.153 355 D CA 0.189 54.189 54.000 -0.000 0.000 0.918 355 D CB 0.702 41.507 40.800 0.008 0.000 1.181 355 D HN 0.462 nan 8.370 nan 0.000 0.435 356 T N -0.779 113.763 114.554 -0.019 0.000 2.795 356 T HA 0.295 4.632 4.350 -0.021 0.000 0.314 356 T C -2.160 172.509 174.700 -0.052 0.000 1.069 356 T CA -1.308 60.767 62.100 -0.042 0.000 1.071 356 T CB 0.391 69.214 68.868 -0.075 0.000 0.988 356 T HN 0.065 nan 8.240 nan 0.000 0.543 357 P HA 0.418 nan 4.420 nan 0.000 0.277 357 P C -0.656 176.559 177.300 -0.141 0.000 1.276 357 P CA -0.696 62.359 63.100 -0.074 0.000 0.788 357 P CB 0.002 31.672 31.700 -0.051 0.000 1.114 358 A N 0.574 123.309 122.820 -0.142 0.000 2.488 358 A HA 0.227 4.535 4.320 -0.021 0.000 0.249 358 A C 0.538 177.939 177.584 -0.305 0.000 1.083 358 A CA 0.333 52.252 52.037 -0.196 0.000 0.768 358 A CB -0.984 17.922 19.000 -0.157 0.000 1.017 358 A HN 0.570 nan 8.150 nan 0.000 0.496 359 L N 1.091 121.986 121.223 -0.548 0.000 3.128 359 L HA 0.243 4.570 4.340 -0.021 0.000 0.277 359 L C 0.169 176.669 176.870 -0.618 0.000 1.171 359 L CA 0.341 54.782 54.840 -0.665 0.000 1.008 359 L CB 0.302 41.696 42.059 -1.109 0.000 1.442 359 L HN 0.814 nan 8.230 nan 0.000 0.584 360 F N -0.529 119.418 119.950 -0.006 0.000 2.724 360 F HA 0.192 4.707 4.527 -0.021 0.000 0.310 360 F C 1.073 176.903 175.800 0.051 0.000 1.107 360 F CA -0.706 57.365 58.000 0.118 0.000 1.218 360 F CB 0.209 39.284 39.000 0.125 0.000 1.042 360 F HN 0.074 nan 8.300 nan 0.000 0.540 361 N N 1.387 120.060 118.700 -0.045 0.000 3.243 361 N HA -0.018 4.709 4.740 -0.021 0.000 0.310 361 N C -0.608 174.850 175.510 -0.085 0.000 1.313 361 N CA -0.055 52.975 53.050 -0.035 0.000 1.204 361 N CB -0.918 37.509 38.487 -0.100 0.000 1.483 361 N HN 0.088 nan 8.380 nan 0.000 0.553 362 F N 1.013 121.015 119.950 0.087 0.000 2.518 362 F HA 0.132 4.647 4.527 -0.020 0.000 0.359 362 F C 1.785 177.629 175.800 0.074 0.000 1.118 362 F CA -0.160 57.895 58.000 0.090 0.000 1.287 362 F CB 0.675 39.741 39.000 0.110 0.000 1.132 362 F HN 0.099 nan 8.300 nan 0.000 0.587 363 T N -1.812 112.905 114.554 0.271 0.000 2.948 363 T HA 0.254 4.591 4.350 -0.021 0.000 0.285 363 T C 0.987 175.798 174.700 0.186 0.000 1.019 363 T CA -0.664 61.550 62.100 0.191 0.000 1.013 363 T CB 1.405 70.382 68.868 0.182 0.000 1.117 363 T HN 0.543 nan 8.240 nan 0.000 0.533 364 T N 0.589 115.217 114.554 0.123 0.000 2.720 364 T HA -0.160 4.177 4.350 -0.021 0.000 0.268 364 T C 1.968 176.707 174.700 0.065 0.000 1.037 364 T CA 1.842 63.990 62.100 0.081 0.000 1.144 364 T CB -0.453 68.446 68.868 0.052 0.000 0.864 364 T HN 0.743 nan 8.240 nan 0.000 0.444 365 Q N 1.465 121.307 119.800 0.071 0.000 2.061 365 Q HA -0.148 4.179 4.340 -0.021 0.000 0.204 365 Q C 2.113 178.126 176.000 0.021 0.000 0.984 365 Q CA 2.056 57.854 55.803 -0.008 0.000 0.846 365 Q CB -0.357 28.394 28.738 0.021 0.000 0.902 365 Q HN 0.664 nan 8.270 nan 0.000 0.421 366 E N -0.823 119.492 120.200 0.192 0.000 2.153 366 E HA -0.135 4.202 4.350 -0.021 0.000 0.194 366 E C 1.391 178.110 176.600 0.199 0.000 0.988 366 E CA 1.016 57.582 56.400 0.278 0.000 0.811 366 E CB -0.025 29.951 29.700 0.460 0.000 0.746 366 E HN 0.472 nan 8.360 nan 0.000 0.466 367 L N 0.569 121.879 121.223 0.145 0.000 2.592 367 L HA 0.044 4.371 4.340 -0.021 0.000 0.227 367 L C 2.262 179.137 176.870 0.008 0.000 1.127 367 L CA 0.361 55.230 54.840 0.048 0.000 0.884 367 L CB 0.062 42.129 42.059 0.013 0.000 1.065 367 L HN 0.135 nan 8.230 nan 0.000 0.457 368 S N -0.323 115.377 115.700 -0.000 0.000 2.407 368 S HA -0.261 4.196 4.470 -0.021 0.000 0.235 368 S C 2.154 176.738 174.600 -0.026 0.000 1.036 368 S CA 1.598 59.780 58.200 -0.029 0.000 1.013 368 S CB -0.686 62.471 63.200 -0.072 0.000 0.820 368 S HN 0.578 nan 8.310 nan 0.000 0.476 369 S N 1.131 116.822 115.700 -0.015 0.000 2.474 369 S HA 0.056 4.513 4.470 -0.021 0.000 0.235 369 S C 0.763 175.358 174.600 -0.008 0.000 0.997 369 S CA 0.685 58.882 58.200 -0.006 0.000 0.949 369 S CB -0.444 62.765 63.200 0.015 0.000 0.766 369 S HN 0.582 nan 8.310 nan 0.000 0.517 370 N N 0.426 119.117 118.700 -0.017 0.000 3.211 370 N HA 0.241 4.968 4.740 -0.021 0.000 0.183 370 N C -2.928 172.559 175.510 -0.038 0.000 1.447 370 N CA -0.962 52.074 53.050 -0.024 0.000 0.840 370 N CB 0.799 39.273 38.487 -0.022 0.000 1.611 370 N HN -0.097 nan 8.380 nan 0.000 0.610 371 P HA -0.077 nan 4.420 nan 0.000 0.216 371 P C -1.454 175.818 177.300 -0.048 0.000 1.154 371 P CA 1.309 64.387 63.100 -0.036 0.000 0.865 371 P CB -0.289 31.398 31.700 -0.022 0.000 0.789 372 P HA -0.112 nan 4.420 nan 0.000 0.221 372 P C 1.216 178.482 177.300 -0.057 0.000 1.145 372 P CA 1.036 64.111 63.100 -0.042 0.000 0.795 372 P CB -0.543 31.138 31.700 -0.031 0.000 0.775 373 L N -1.555 119.624 121.223 -0.073 0.000 2.362 373 L HA -0.113 4.214 4.340 -0.021 0.000 0.219 373 L C 2.292 179.080 176.870 -0.137 0.000 1.134 373 L CA 0.787 55.570 54.840 -0.095 0.000 0.807 373 L CB -0.910 41.086 42.059 -0.105 0.000 0.927 373 L HN -0.001 nan 8.230 nan 0.000 0.447 374 A N 0.544 123.279 122.820 -0.141 0.000 1.948 374 A HA -0.256 4.051 4.320 -0.021 0.000 0.220 374 A C 2.432 179.953 177.584 -0.106 0.000 1.177 374 A CA 2.310 54.256 52.037 -0.152 0.000 0.636 374 A CB -0.904 18.040 19.000 -0.093 0.000 0.815 374 A HN 0.529 nan 8.150 nan 0.000 0.449 375 T N -2.428 112.079 114.554 -0.078 0.000 3.007 375 T HA 0.024 4.361 4.350 -0.021 0.000 0.270 375 T C 1.632 176.292 174.700 -0.067 0.000 1.107 375 T CA 1.455 63.516 62.100 -0.064 0.000 1.118 375 T CB -0.387 68.452 68.868 -0.048 0.000 0.889 375 T HN 0.413 nan 8.240 nan 0.000 0.506 376 I N -0.178 120.351 120.570 -0.067 0.000 2.685 376 I HA 0.181 4.339 4.170 -0.021 0.000 0.251 376 I C 2.347 178.444 176.117 -0.033 0.000 1.102 376 I CA 0.272 61.546 61.300 -0.043 0.000 1.442 376 I CB -0.069 37.919 38.000 -0.021 0.000 1.194 376 I HN 0.131 nan 8.210 nan 0.000 0.448 377 L N 1.042 122.227 121.223 -0.064 0.000 2.131 377 L HA -0.086 4.241 4.340 -0.021 0.000 0.210 377 L C 0.808 177.730 176.870 0.085 0.000 1.092 377 L CA 1.188 56.019 54.840 -0.014 0.000 0.759 377 L CB -0.169 41.620 42.059 -0.450 0.000 0.903 377 L HN 0.178 nan 8.230 nan 0.000 0.435 378 I N 1.704 122.241 120.570 -0.055 0.000 2.388 378 I HA 0.216 4.373 4.170 -0.021 0.000 0.281 378 I C -2.007 173.932 176.117 -0.295 0.000 1.046 378 I CA -1.916 59.310 61.300 -0.123 0.000 1.187 378 I CB 1.039 39.037 38.000 -0.004 0.000 1.351 378 I HN -0.129 nan 8.210 nan 0.000 0.472 379 P HA 0.162 nan 4.420 nan 0.000 0.270 379 P C -2.236 174.834 177.300 -0.382 0.000 1.223 379 P CA -1.142 61.688 63.100 -0.450 0.000 0.785 379 P CB 0.323 31.688 31.700 -0.559 0.000 0.923 380 P HA -0.223 nan 4.420 nan 0.000 0.218 380 P C 1.551 178.796 177.300 -0.092 0.000 1.154 380 P CA 1.789 64.833 63.100 -0.094 0.000 0.872 380 P CB -0.542 31.147 31.700 -0.017 0.000 0.790 381 H N -1.450 117.556 119.070 -0.106 0.000 2.529 381 H HA 0.277 4.821 4.556 -0.021 0.000 0.277 381 H C 0.626 175.919 175.328 -0.058 0.000 0.999 381 H CA 0.371 56.377 56.048 -0.070 0.000 1.256 381 H CB -0.714 29.014 29.762 -0.057 0.000 1.402 381 H HN -0.041 nan 8.280 nan 0.000 0.566 382 A N 1.822 124.236 122.820 -0.676 0.000 2.407 382 A HA 0.230 4.537 4.320 -0.021 0.000 0.248 382 A C 0.591 178.109 177.584 -0.110 0.000 1.082 382 A CA -0.145 51.661 52.037 -0.385 0.000 0.785 382 A CB -0.166 18.497 19.000 -0.563 0.000 1.020 382 A HN 0.598 nan 8.150 nan 0.000 0.489 383 R N 0.428 120.933 120.500 0.008 0.000 3.184 383 R HA -0.202 4.126 4.340 -0.021 0.000 0.242 383 R C -0.059 176.247 176.300 0.009 0.000 0.907 383 R CA 0.596 56.714 56.100 0.029 0.000 0.618 383 R CB -1.881 28.448 30.300 0.049 0.000 1.016 383 R HN 0.691 nan 8.270 nan 0.000 0.469 384 I N 0.000 120.575 120.570 0.008 0.000 2.984 384 I HA 0.000 4.157 4.170 -0.021 0.000 0.288 384 I CA 0.000 61.304 61.300 0.007 0.000 1.566 384 I CB 0.000 38.010 38.000 0.017 0.000 1.214 384 I HN 0.000 nan 8.210 nan 0.000 0.494