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 2q6f_1_B DATA FIRST_RESID 1 DATA SEQUENCE SGFKKLVSPS SAVEKCIVSV SYRGNNLNGL WLGDSIYCPR HVLGKFSGDQ DATA SEQUENCE WGDVLNLANN HEFEVVTQNG VTLNVVSRRL KGAVLILQTA VANAETPKYK DATA SEQUENCE FVKANCGDSF TIACSYGGTV IGLYPVTMRS NGTIRASFLA GACGSVGFNI DATA SEQUENCE EKGVVNFFYM HHLELPNALH TGTDLMGEFY GGYVDEEVAQ RVPPDNLVTN DATA SEQUENCE NIVAWLYAAI ISVXXXXXXX PKWLESTTVS IEDYNRWASD NGFTPFSTST DATA SEQUENCE AITKLSAITG VDVCKLLRTI MVKSAQWGSD PILGQYNFED ELTPESVFNQ DATA SEQUENCE VG 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.392 174.600 -0.346 0.000 1.055 1 S CA 0.000 58.006 58.200 -0.323 0.000 1.107 1 S CB 0.000 63.110 63.200 -0.150 0.000 0.593 2 G N 1.523 110.076 108.800 -0.411 0.000 2.895 2 G HA2 0.202 4.163 3.960 0.001 0.000 0.686 2 G HA3 0.202 4.163 3.960 0.001 0.000 0.686 2 G C -1.091 173.552 174.900 -0.428 0.000 1.108 2 G CA -0.948 44.027 45.100 -0.210 0.000 0.761 2 G HN 1.115 nan 8.290 nan 0.000 0.611 3 F N 2.257 122.245 119.950 0.062 0.000 2.482 3 F HA 0.766 5.293 4.527 0.001 0.000 0.331 3 F C 0.628 176.475 175.800 0.078 0.000 1.115 3 F CA -0.684 57.363 58.000 0.079 0.000 0.955 3 F CB 2.449 41.518 39.000 0.115 0.000 1.136 3 F HN 0.325 nan 8.300 nan 0.000 0.452 4 K N 1.815 122.341 120.400 0.211 0.000 2.482 4 K HA 0.372 4.693 4.320 0.001 0.000 0.257 4 K C -1.107 175.564 176.600 0.119 0.000 0.969 4 K CA -1.050 55.317 56.287 0.133 0.000 0.842 4 K CB 2.755 35.294 32.500 0.066 0.000 1.359 4 K HN 0.541 nan 8.250 nan 0.000 0.441 5 K N 2.567 123.012 120.400 0.074 0.000 2.206 5 K HA 0.256 4.577 4.320 0.001 0.000 0.268 5 K C 0.186 176.797 176.600 0.018 0.000 1.111 5 K CA -0.376 55.935 56.287 0.040 0.000 0.955 5 K CB 0.321 32.824 32.500 0.004 0.000 1.406 5 K HN 0.236 nan 8.250 nan 0.000 0.427 6 L N 2.243 123.481 121.223 0.024 0.000 2.479 6 L HA 0.216 4.556 4.340 0.001 0.000 0.270 6 L C 0.429 177.285 176.870 -0.022 0.000 1.236 6 L CA 0.207 55.052 54.840 0.008 0.000 0.823 6 L CB 0.684 42.753 42.059 0.018 0.000 1.098 6 L HN 0.250 nan 8.230 nan 0.000 0.500 7 V N 0.664 120.563 119.914 -0.025 0.000 2.789 7 V HA 0.310 4.430 4.120 0.001 0.000 0.311 7 V C 0.000 176.069 176.094 -0.042 0.000 1.073 7 V CA -0.523 61.740 62.300 -0.062 0.000 0.921 7 V CB 2.574 34.371 31.823 -0.043 0.000 1.009 7 V HN 0.899 nan 8.190 nan 0.000 0.426 8 S N 6.008 121.651 115.700 -0.096 0.000 2.580 8 S HA 0.383 4.853 4.470 0.001 0.000 0.274 8 S C -2.358 172.314 174.600 0.119 0.000 1.329 8 S CA -0.661 57.540 58.200 0.003 0.000 1.036 8 S CB 0.899 64.086 63.200 -0.021 0.000 0.919 8 S HN 0.699 nan 8.310 nan 0.000 0.515 9 P HA 0.088 nan 4.420 nan 0.000 0.268 9 P C 0.160 177.604 177.300 0.241 0.000 1.208 9 P CA -0.149 63.040 63.100 0.148 0.000 0.777 9 P CB 0.574 32.336 31.700 0.102 0.000 0.875 10 S N -1.236 114.577 115.700 0.188 0.000 2.539 10 S HA -0.025 4.446 4.470 0.001 0.000 0.221 10 S C 1.762 176.400 174.600 0.063 0.000 0.987 10 S CA 0.467 58.773 58.200 0.175 0.000 0.929 10 S CB -0.811 62.499 63.200 0.183 0.000 0.832 10 S HN 0.534 nan 8.310 nan 0.000 0.492 11 S N 3.347 119.081 115.700 0.056 0.000 2.368 11 S HA -0.171 4.300 4.470 0.001 0.000 0.226 11 S C 2.138 176.740 174.600 0.003 0.000 1.044 11 S CA 1.243 59.462 58.200 0.031 0.000 1.062 11 S CB -1.273 61.946 63.200 0.032 0.000 0.931 11 S HN 0.839 nan 8.310 nan 0.000 0.440 12 A N 1.194 124.005 122.820 -0.014 0.000 1.902 12 A HA 0.051 4.372 4.320 0.001 0.000 0.217 12 A C 2.483 180.023 177.584 -0.073 0.000 1.181 12 A CA 1.791 53.804 52.037 -0.039 0.000 0.623 12 A CB -1.118 17.856 19.000 -0.044 0.000 0.818 12 A HN 0.520 nan 8.150 nan 0.000 0.443 13 V N -0.071 119.744 119.914 -0.164 0.000 2.379 13 V HA -0.226 3.895 4.120 0.001 0.000 0.245 13 V C 2.326 178.377 176.094 -0.072 0.000 1.044 13 V CA 2.047 64.223 62.300 -0.206 0.000 1.036 13 V CB -0.834 30.618 31.823 -0.619 0.000 0.664 13 V HN 0.626 nan 8.190 nan 0.000 0.453 14 E N 0.239 120.418 120.200 -0.034 0.000 2.130 14 E HA -0.277 4.074 4.350 0.001 0.000 0.196 14 E C 2.084 178.706 176.600 0.037 0.000 0.998 14 E CA 1.309 57.720 56.400 0.018 0.000 0.806 14 E CB -0.180 29.542 29.700 0.036 0.000 0.738 14 E HN 0.588 nan 8.360 nan 0.000 0.459 15 K N -0.355 120.062 120.400 0.030 0.000 2.515 15 K HA -0.039 4.282 4.320 0.001 0.000 0.196 15 K C 1.442 178.094 176.600 0.086 0.000 1.038 15 K CA 0.548 56.868 56.287 0.054 0.000 0.967 15 K CB 0.188 32.704 32.500 0.026 0.000 0.780 15 K HN 0.194 nan 8.250 nan 0.000 0.483 16 C N 0.404 119.742 119.300 0.062 0.000 3.070 16 C HA 0.321 4.782 4.460 0.001 0.000 0.280 16 C C 0.796 175.852 174.990 0.111 0.000 1.264 16 C CA -0.747 58.323 59.018 0.087 0.000 1.690 16 C CB -0.194 27.542 27.740 -0.007 0.000 2.049 16 C HN 0.245 nan 8.230 nan 0.000 0.636 17 I N 2.428 123.042 120.570 0.074 0.000 2.371 17 I HA 0.400 4.571 4.170 0.001 0.000 0.290 17 I C 0.133 176.284 176.117 0.057 0.000 1.028 17 I CA 0.191 61.519 61.300 0.047 0.000 1.345 17 I CB 0.701 38.719 38.000 0.030 0.000 1.407 17 I HN 0.054 nan 8.210 nan 0.000 0.501 18 V N 2.461 122.389 119.914 0.024 0.000 3.158 18 V HA 0.731 4.852 4.120 0.001 0.000 0.311 18 V C -0.145 175.933 176.094 -0.026 0.000 1.181 18 V CA -0.752 61.539 62.300 -0.016 0.000 1.054 18 V CB 1.838 33.606 31.823 -0.092 0.000 1.085 18 V HN 0.739 nan 8.190 nan 0.000 0.446 19 S N 0.319 116.000 115.700 -0.032 0.000 2.525 19 S HA 0.854 5.325 4.470 0.001 0.000 0.290 19 S C -0.649 173.939 174.600 -0.020 0.000 1.152 19 S CA -0.631 57.562 58.200 -0.012 0.000 1.072 19 S CB 1.353 64.558 63.200 0.008 0.000 1.027 19 S HN 1.193 nan 8.310 nan 0.000 0.500 20 V N 2.425 122.339 119.914 0.001 0.000 2.531 20 V HA 0.622 4.742 4.120 0.001 0.000 0.301 20 V C -0.334 175.809 176.094 0.082 0.000 1.034 20 V CA -0.483 61.834 62.300 0.029 0.000 0.865 20 V CB 1.839 33.663 31.823 0.002 0.000 0.995 20 V HN 1.009 nan 8.190 nan 0.000 0.424 21 S N 3.686 119.456 115.700 0.118 0.000 2.532 21 S HA 0.720 5.191 4.470 0.001 0.000 0.299 21 S C -1.612 173.098 174.600 0.183 0.000 1.105 21 S CA -0.468 57.806 58.200 0.123 0.000 1.018 21 S CB 1.419 64.657 63.200 0.063 0.000 1.021 21 S HN 0.658 nan 8.310 nan 0.000 0.483 22 Y N 2.999 123.302 120.300 0.004 0.000 2.317 22 Y HA 0.383 4.934 4.550 0.001 0.000 0.325 22 Y C 0.108 175.971 175.900 -0.061 0.000 1.066 22 Y CA -0.721 57.325 58.100 -0.090 0.000 1.203 22 Y CB 0.535 38.968 38.460 -0.045 0.000 1.127 22 Y HN 0.831 nan 8.280 nan 0.000 0.451 23 R N 4.144 124.348 120.500 -0.494 0.000 3.333 23 R HA -0.227 4.114 4.340 0.001 0.000 0.256 23 R C 1.012 177.213 176.300 -0.166 0.000 1.010 23 R CA 1.160 57.022 56.100 -0.396 0.000 0.680 23 R CB -1.749 28.198 30.300 -0.588 0.000 1.102 23 R HN 1.450 nan 8.270 nan 0.000 0.440 24 G N -1.035 107.713 108.800 -0.088 0.000 2.179 24 G HA2 -0.317 3.644 3.960 0.001 0.000 0.260 24 G HA3 -0.317 3.644 3.960 0.001 0.000 0.260 24 G C -0.170 174.742 174.900 0.020 0.000 0.977 24 G CA 0.219 45.303 45.100 -0.027 0.000 0.641 24 G HN 0.446 nan 8.290 nan 0.000 0.533 25 N N 1.127 119.857 118.700 0.050 0.000 2.419 25 N HA 0.508 5.249 4.740 0.001 0.000 0.264 25 N C -0.586 174.996 175.510 0.120 0.000 1.031 25 N CA -0.141 52.978 53.050 0.115 0.000 0.951 25 N CB 1.115 39.722 38.487 0.199 0.000 1.101 25 N HN 0.349 nan 8.380 nan 0.000 0.488 26 N N 1.197 119.962 118.700 0.108 0.000 2.296 26 N HA 0.663 5.403 4.740 0.001 0.000 0.294 26 N C -0.924 174.644 175.510 0.096 0.000 1.033 26 N CA -0.635 52.472 53.050 0.096 0.000 0.839 26 N CB 1.560 40.096 38.487 0.082 0.000 1.395 26 N HN 0.380 nan 8.380 nan 0.000 0.479 27 L N -0.725 120.537 121.223 0.066 0.000 2.910 27 L HA 0.664 5.004 4.340 0.001 0.000 0.271 27 L C -1.116 175.751 176.870 -0.006 0.000 1.056 27 L CA -1.003 53.857 54.840 0.033 0.000 1.006 27 L CB 0.536 42.601 42.059 0.009 0.000 1.589 27 L HN 0.275 nan 8.230 nan 0.000 0.365 28 N N -0.573 118.096 118.700 -0.050 0.000 2.472 28 N HA 0.761 5.502 4.740 0.001 0.000 0.289 28 N C -0.652 174.804 175.510 -0.091 0.000 1.156 28 N CA 0.010 53.025 53.050 -0.059 0.000 0.940 28 N CB 1.994 40.443 38.487 -0.063 0.000 1.200 28 N HN 1.006 nan 8.380 nan 0.000 0.511 29 G N -0.185 108.572 108.800 -0.072 0.000 2.642 29 G HA2 0.572 4.533 3.960 0.001 0.000 0.293 29 G HA3 0.572 4.533 3.960 0.001 0.000 0.293 29 G C -1.511 173.359 174.900 -0.050 0.000 1.341 29 G CA -0.520 44.533 45.100 -0.079 0.000 0.916 29 G HN 0.375 nan 8.290 nan 0.000 0.474 30 L N 0.805 122.007 121.223 -0.035 0.000 2.325 30 L HA 0.501 4.841 4.340 0.001 0.000 0.281 30 L C -1.454 175.494 176.870 0.130 0.000 1.004 30 L CA -0.935 53.871 54.840 -0.055 0.000 0.823 30 L CB 1.584 43.472 42.059 -0.285 0.000 1.236 30 L HN 0.645 nan 8.230 nan 0.000 0.415 31 W N 7.833 129.075 121.300 -0.097 0.000 2.278 31 W HA 0.564 5.224 4.660 0.001 0.000 0.317 31 W C -1.698 174.780 176.519 -0.069 0.000 1.030 31 W CA -0.922 56.390 57.345 -0.056 0.000 1.334 31 W CB 0.668 30.098 29.460 -0.051 0.000 1.215 31 W HN 0.230 nan 8.180 nan 0.000 0.405 32 L N 7.311 128.495 121.223 -0.065 0.000 2.385 32 L HA 0.710 5.051 4.340 0.001 0.000 0.273 32 L C 1.052 177.826 176.870 -0.159 0.000 0.990 32 L CA -0.430 54.261 54.840 -0.248 0.000 0.821 32 L CB 1.569 43.380 42.059 -0.414 0.000 1.279 32 L HN 0.733 nan 8.230 nan 0.000 0.412 33 G N 3.108 111.767 108.800 -0.235 0.000 2.611 33 G HA2 -0.372 3.589 3.960 0.001 0.000 0.301 33 G HA3 -0.372 3.589 3.960 0.001 0.000 0.301 33 G C 0.098 174.923 174.900 -0.125 0.000 1.233 33 G CA 0.723 45.745 45.100 -0.130 0.000 0.993 33 G HN 0.956 nan 8.290 nan 0.000 0.553 34 D N -0.142 120.280 120.400 0.037 0.000 2.643 34 D HA 0.516 5.157 4.640 0.001 0.000 0.244 34 D C 0.367 176.757 176.300 0.149 0.000 1.257 34 D CA 0.384 54.480 54.000 0.159 0.000 0.831 34 D CB 0.509 41.372 40.800 0.104 0.000 1.043 34 D HN 0.437 nan 8.370 nan 0.000 0.488 35 S N 0.170 115.954 115.700 0.140 0.000 2.503 35 S HA 0.551 5.022 4.470 0.001 0.000 0.301 35 S C -0.630 174.000 174.600 0.050 0.000 1.087 35 S CA -0.824 57.363 58.200 -0.021 0.000 1.042 35 S CB 1.513 64.626 63.200 -0.145 0.000 1.043 35 S HN 0.149 nan 8.310 nan 0.000 0.489 36 I N 3.303 123.765 120.570 -0.180 0.000 2.410 36 I HA 0.328 4.499 4.170 0.001 0.000 0.286 36 I C -1.432 174.492 176.117 -0.321 0.000 1.009 36 I CA -0.516 60.718 61.300 -0.110 0.000 1.111 36 I CB 1.164 39.073 38.000 -0.153 0.000 1.262 36 I HN 0.629 nan 8.210 nan 0.000 0.443 37 Y N 5.482 125.695 120.300 -0.145 0.000 2.323 37 Y HA 0.541 5.092 4.550 0.001 0.000 0.331 37 Y C 0.622 176.377 175.900 -0.243 0.000 1.092 37 Y CA -0.628 57.343 58.100 -0.214 0.000 1.150 37 Y CB 1.527 39.822 38.460 -0.274 0.000 1.200 37 Y HN 0.673 nan 8.280 nan 0.000 0.472 38 C N 1.932 121.142 119.300 -0.149 0.000 3.312 38 C HA 0.668 5.129 4.460 0.001 0.000 0.332 38 C C -3.107 171.692 174.990 -0.319 0.000 1.340 38 C CA -2.619 56.260 59.018 -0.230 0.000 1.265 38 C CB 1.685 29.302 27.740 -0.205 0.000 1.563 38 C HN 0.533 nan 8.230 nan 0.000 0.471 39 P HA 0.222 nan 4.420 nan 0.000 0.266 39 P C 0.657 177.679 177.300 -0.463 0.000 1.195 39 P CA 0.100 62.803 63.100 -0.661 0.000 0.768 39 P CB 0.473 31.467 31.700 -1.177 0.000 0.838 40 R N 3.655 123.940 120.500 -0.357 0.000 2.193 40 R HA -0.107 4.233 4.340 0.001 0.000 0.213 40 R C 1.637 177.829 176.300 -0.179 0.000 1.055 40 R CA 1.079 56.981 56.100 -0.329 0.000 0.995 40 R CB -0.954 29.040 30.300 -0.510 0.000 0.893 40 R HN 0.627 nan 8.270 nan 0.000 0.459 41 H N 0.468 119.489 119.070 -0.081 0.000 2.568 41 H HA 0.064 4.621 4.556 0.001 0.000 0.275 41 H C 0.824 176.316 175.328 0.272 0.000 1.028 41 H CA 0.530 56.734 56.048 0.259 0.000 1.173 41 H CB 0.088 30.002 29.762 0.254 0.000 1.335 41 H HN 0.092 nan 8.280 nan 0.000 0.614 42 V N 1.183 121.196 119.914 0.165 0.000 3.305 42 V HA -0.150 3.971 4.120 0.001 0.000 0.269 42 V C 2.326 178.640 176.094 0.367 0.000 1.157 42 V CA 0.812 63.246 62.300 0.224 0.000 1.157 42 V CB -0.431 31.444 31.823 0.087 0.000 0.772 42 V HN 0.417 nan 8.190 nan 0.000 0.498 43 L N -0.238 121.238 121.223 0.422 0.000 2.416 43 L HA 0.521 4.862 4.340 0.001 0.000 0.216 43 L C 1.142 178.407 176.870 0.658 0.000 1.098 43 L CA 0.880 56.022 54.840 0.503 0.000 0.840 43 L CB -0.119 42.185 42.059 0.409 0.000 0.981 43 L HN 0.507 nan 8.230 nan 0.000 0.462 44 G N -0.055 109.104 108.800 0.599 0.000 2.369 44 G HA2 -0.019 3.942 3.960 0.001 0.000 0.295 44 G HA3 -0.019 3.942 3.960 0.001 0.000 0.295 44 G C -1.396 173.589 174.900 0.141 0.000 1.298 44 G CA -0.965 44.293 45.100 0.263 0.000 0.940 44 G HN -0.067 nan 8.290 nan 0.000 0.536 45 K N 0.668 120.888 120.400 -0.300 0.000 2.257 45 K HA 0.563 4.883 4.320 0.001 0.000 0.270 45 K C -0.807 175.411 176.600 -0.637 0.000 1.098 45 K CA -0.044 56.104 56.287 -0.232 0.000 0.943 45 K CB 0.478 32.879 32.500 -0.164 0.000 1.316 45 K HN 0.275 nan 8.250 nan 0.000 0.447 46 F N -0.111 119.612 119.950 -0.379 0.000 2.732 46 F HA 0.465 4.993 4.527 0.001 0.000 0.394 46 F C 0.600 176.194 175.800 -0.342 0.000 1.194 46 F CA -0.754 56.844 58.000 -0.670 0.000 1.127 46 F CB 1.460 39.562 39.000 -1.496 0.000 1.470 46 F HN 0.365 nan 8.300 nan 0.000 0.505 47 S N -0.970 114.649 115.700 -0.135 0.000 2.552 47 S HA 0.625 5.095 4.470 0.001 0.000 0.272 47 S C -0.357 174.282 174.600 0.064 0.000 1.150 47 S CA -0.470 57.783 58.200 0.088 0.000 0.849 47 S CB 1.089 64.329 63.200 0.067 0.000 1.113 47 S HN 1.800 nan 8.310 nan 0.000 0.458 48 G N 2.938 111.848 108.800 0.184 0.000 2.651 48 G HA2 -0.380 3.581 3.960 0.001 0.000 0.315 48 G HA3 -0.380 3.581 3.960 0.001 0.000 0.315 48 G C 0.374 175.371 174.900 0.162 0.000 1.258 48 G CA 1.162 46.350 45.100 0.147 0.000 1.002 48 G HN 1.605 nan 8.290 nan 0.000 0.551 49 D N 1.042 121.486 120.400 0.073 0.000 2.336 49 D HA 0.062 4.703 4.640 0.001 0.000 0.229 49 D C 2.021 178.313 176.300 -0.013 0.000 1.061 49 D CA 1.179 55.211 54.000 0.054 0.000 0.875 49 D CB -0.294 40.523 40.800 0.028 0.000 0.904 49 D HN 0.740 nan 8.370 nan 0.000 0.525 50 Q N -0.362 119.373 119.800 -0.109 0.000 2.119 50 Q HA -0.034 4.306 4.340 0.001 0.000 0.201 50 Q C 0.154 175.909 176.000 -0.408 0.000 0.972 50 Q CA 0.622 56.259 55.803 -0.278 0.000 0.847 50 Q CB -0.087 28.464 28.738 -0.310 0.000 0.903 50 Q HN 0.388 nan 8.270 nan 0.000 0.433 51 W N 0.031 121.228 121.300 -0.173 0.000 2.112 51 W HA 0.244 4.905 4.660 0.001 0.000 0.349 51 W C 1.533 177.961 176.519 -0.151 0.000 1.289 51 W CA 0.771 57.993 57.345 -0.205 0.000 1.256 51 W CB 0.127 29.541 29.460 -0.075 0.000 1.148 51 W HN 0.360 nan 8.180 nan 0.000 0.590 52 G N 0.606 109.462 108.800 0.093 0.000 2.900 52 G HA2 -0.427 3.533 3.960 0.001 0.000 0.223 52 G HA3 -0.427 3.533 3.960 0.001 0.000 0.223 52 G C 0.997 175.881 174.900 -0.025 0.000 1.293 52 G CA 0.568 45.685 45.100 0.029 0.000 0.792 52 G HN 0.474 nan 8.290 nan 0.000 0.527 53 D N 0.613 120.976 120.400 -0.062 0.000 2.144 53 D HA 0.059 4.699 4.640 0.001 0.000 0.199 53 D C 2.683 178.918 176.300 -0.108 0.000 0.984 53 D CA 1.462 55.415 54.000 -0.079 0.000 0.834 53 D CB -0.290 40.451 40.800 -0.099 0.000 0.955 53 D HN 0.397 nan 8.370 nan 0.000 0.465 54 V N 0.961 120.755 119.914 -0.200 0.000 2.488 54 V HA -0.117 4.004 4.120 0.001 0.000 0.246 54 V C 2.466 178.510 176.094 -0.083 0.000 1.046 54 V CA 0.812 62.978 62.300 -0.223 0.000 1.053 54 V CB -0.318 31.165 31.823 -0.566 0.000 0.679 54 V HN 0.177 nan 8.190 nan 0.000 0.458 55 L N 0.228 121.421 121.223 -0.050 0.000 2.093 55 L HA -0.182 4.158 4.340 0.001 0.000 0.208 55 L C 2.088 178.962 176.870 0.007 0.000 1.085 55 L CA 2.027 56.864 54.840 -0.005 0.000 0.755 55 L CB -0.459 41.597 42.059 -0.006 0.000 0.904 55 L HN 0.355 nan 8.230 nan 0.000 0.435 56 N N -0.440 118.257 118.700 -0.006 0.000 2.309 56 N HA -0.117 4.624 4.740 0.001 0.000 0.182 56 N C 1.567 177.086 175.510 0.015 0.000 1.018 56 N CA 1.126 54.178 53.050 0.003 0.000 0.876 56 N CB -0.072 38.412 38.487 -0.004 0.000 0.972 56 N HN 0.341 nan 8.380 nan 0.000 0.434 57 L N -0.185 121.044 121.223 0.011 0.000 2.591 57 L HA 0.259 4.600 4.340 0.001 0.000 0.228 57 L C 0.647 177.546 176.870 0.048 0.000 1.133 57 L CA -0.520 54.334 54.840 0.024 0.000 0.880 57 L CB -0.095 41.971 42.059 0.013 0.000 1.033 57 L HN 0.096 nan 8.230 nan 0.000 0.450 58 A N -0.054 122.802 122.820 0.061 0.000 2.264 58 A HA 0.512 4.833 4.320 0.001 0.000 0.304 58 A C -0.259 177.369 177.584 0.073 0.000 1.100 58 A CA -0.515 51.574 52.037 0.086 0.000 0.839 58 A CB 0.441 19.499 19.000 0.096 0.000 1.121 58 A HN 0.176 nan 8.150 nan 0.000 0.496 59 N N 0.813 119.512 118.700 -0.001 0.000 2.370 59 N HA 0.193 4.934 4.740 0.001 0.000 0.303 59 N C -0.079 175.419 175.510 -0.020 0.000 1.103 59 N CA -0.739 52.287 53.050 -0.040 0.000 0.848 59 N CB 1.474 39.847 38.487 -0.191 0.000 1.235 59 N HN 0.598 nan 8.380 nan 0.000 0.496 60 N N 0.783 119.567 118.700 0.139 0.000 2.223 60 N HA -0.162 4.579 4.740 0.001 0.000 0.185 60 N C 1.476 177.111 175.510 0.209 0.000 1.016 60 N CA 1.034 54.249 53.050 0.274 0.000 0.863 60 N CB -0.344 38.245 38.487 0.171 0.000 0.983 60 N HN 0.659 nan 8.380 nan 0.000 0.429 61 H N 0.255 119.397 119.070 0.120 0.000 2.491 61 H HA 0.079 4.636 4.556 0.001 0.000 0.290 61 H C 0.536 175.878 175.328 0.022 0.000 1.050 61 H CA 0.760 56.847 56.048 0.065 0.000 1.309 61 H CB -0.201 29.578 29.762 0.029 0.000 1.392 61 H HN 0.305 nan 8.280 nan 0.000 0.554 62 E N 0.273 120.178 120.200 -0.493 0.000 2.502 62 E HA 0.048 4.399 4.350 0.001 0.000 0.194 62 E C -0.632 175.779 176.600 -0.315 0.000 1.062 62 E CA -0.211 55.949 56.400 -0.400 0.000 0.867 62 E CB 0.061 29.449 29.700 -0.521 0.000 0.888 62 E HN 0.311 nan 8.360 nan 0.000 0.510 63 F N 1.989 121.964 119.950 0.041 0.000 2.335 63 F HA 0.177 4.705 4.527 0.001 0.000 0.365 63 F C 0.288 176.091 175.800 0.006 0.000 1.122 63 F CA -0.638 57.390 58.000 0.047 0.000 1.151 63 F CB 0.665 39.653 39.000 -0.020 0.000 1.282 63 F HN -0.211 nan 8.300 nan 0.000 0.513 64 E N 3.137 123.420 120.200 0.139 0.000 2.044 64 E HA 0.405 4.756 4.350 0.001 0.000 0.282 64 E C -0.919 175.708 176.600 0.045 0.000 1.031 64 E CA -0.433 56.007 56.400 0.066 0.000 0.824 64 E CB 1.377 31.099 29.700 0.036 0.000 1.076 64 E HN 0.234 nan 8.360 nan 0.000 0.395 65 V N 4.292 124.200 119.914 -0.009 0.000 2.407 65 V HA 0.279 4.400 4.120 0.001 0.000 0.291 65 V C -0.200 175.819 176.094 -0.125 0.000 1.018 65 V CA -0.858 61.395 62.300 -0.079 0.000 0.842 65 V CB 1.533 33.266 31.823 -0.151 0.000 0.996 65 V HN 0.378 nan 8.190 nan 0.000 0.426 66 V N 3.464 123.317 119.914 -0.102 0.000 2.628 66 V HA 0.660 4.780 4.120 0.001 0.000 0.306 66 V C 0.604 176.633 176.094 -0.109 0.000 1.045 66 V CA -0.460 61.781 62.300 -0.098 0.000 0.905 66 V CB 2.016 33.813 31.823 -0.043 0.000 0.997 66 V HN 0.956 nan 8.190 nan 0.000 0.436 67 T N 0.870 115.357 114.554 -0.111 0.000 2.867 67 T HA 0.281 4.631 4.350 0.001 0.000 0.286 67 T C 0.490 175.192 174.700 0.003 0.000 1.022 67 T CA -0.352 61.713 62.100 -0.058 0.000 0.933 67 T CB 0.833 69.678 68.868 -0.039 0.000 1.280 67 T HN 0.558 nan 8.240 nan 0.000 0.566 68 Q N 0.071 119.896 119.800 0.042 0.000 2.280 68 Q HA 0.235 4.576 4.340 0.001 0.000 0.202 68 Q C 0.977 177.003 176.000 0.043 0.000 0.903 68 Q CA -0.162 55.668 55.803 0.045 0.000 0.948 68 Q CB 0.076 28.848 28.738 0.057 0.000 1.058 68 Q HN 0.457 nan 8.270 nan 0.000 0.493 69 N N -0.915 117.809 118.700 0.040 0.000 2.282 69 N HA 0.071 4.812 4.740 0.001 0.000 0.185 69 N C 0.845 176.369 175.510 0.023 0.000 1.099 69 N CA 0.933 54.005 53.050 0.037 0.000 0.878 69 N CB 1.438 39.953 38.487 0.047 0.000 0.993 69 N HN 0.330 nan 8.380 nan 0.000 0.481 70 G N 0.216 109.024 108.800 0.013 0.000 2.159 70 G HA2 -0.249 3.711 3.960 0.001 0.000 0.227 70 G HA3 -0.249 3.711 3.960 0.001 0.000 0.227 70 G C -0.087 174.808 174.900 -0.009 0.000 0.986 70 G CA 0.004 45.106 45.100 0.004 0.000 0.651 70 G HN 0.147 nan 8.290 nan 0.000 0.523 71 V N 2.289 122.195 119.914 -0.014 0.000 2.446 71 V HA 0.376 4.497 4.120 0.001 0.000 0.276 71 V C 1.102 177.154 176.094 -0.071 0.000 1.030 71 V CA 0.662 62.944 62.300 -0.029 0.000 1.033 71 V CB 1.027 32.840 31.823 -0.015 0.000 0.993 71 V HN 0.323 nan 8.190 nan 0.000 0.477 72 T N 7.276 121.797 114.554 -0.056 0.000 2.851 72 T HA 0.398 4.749 4.350 0.001 0.000 0.298 72 T C -0.192 174.449 174.700 -0.098 0.000 0.977 72 T CA -0.217 61.841 62.100 -0.071 0.000 1.126 72 T CB 0.584 69.432 68.868 -0.035 0.000 0.916 72 T HN 0.224 nan 8.240 nan 0.000 0.529 73 L N 3.988 125.118 121.223 -0.155 0.000 2.307 73 L HA 0.439 4.780 4.340 0.001 0.000 0.282 73 L C 0.359 177.170 176.870 -0.099 0.000 1.051 73 L CA -0.550 54.179 54.840 -0.185 0.000 0.804 73 L CB 1.279 43.106 42.059 -0.386 0.000 1.197 73 L HN 0.559 nan 8.230 nan 0.000 0.431 74 N N 1.722 120.388 118.700 -0.057 0.000 2.434 74 N HA 0.362 5.103 4.740 0.001 0.000 0.272 74 N C -1.093 174.410 175.510 -0.012 0.000 1.040 74 N CA -0.349 52.695 53.050 -0.011 0.000 0.956 74 N CB 1.059 39.552 38.487 0.009 0.000 1.108 74 N HN 0.284 nan 8.380 nan 0.000 0.481 75 V N 4.111 124.033 119.914 0.013 0.000 2.498 75 V HA 0.138 4.258 4.120 0.001 0.000 0.279 75 V C 1.161 177.266 176.094 0.019 0.000 1.048 75 V CA -0.380 61.919 62.300 -0.003 0.000 0.967 75 V CB 1.239 33.070 31.823 0.014 0.000 0.988 75 V HN 0.701 nan 8.190 nan 0.000 0.473 76 V N 1.115 121.026 119.914 -0.006 0.000 3.477 76 V HA 0.529 4.650 4.120 0.001 0.000 0.297 76 V C 0.297 176.386 176.094 -0.008 0.000 1.433 76 V CA 0.512 62.816 62.300 0.007 0.000 1.052 76 V CB -0.178 31.651 31.823 0.009 0.000 0.895 76 V HN 0.939 nan 8.190 nan 0.000 0.438 77 S N 0.475 116.150 115.700 -0.042 0.000 2.633 77 S HA 0.697 5.167 4.470 0.001 0.000 0.271 77 S C -1.049 173.475 174.600 -0.126 0.000 1.112 77 S CA -0.686 57.479 58.200 -0.058 0.000 0.828 77 S CB 2.143 65.314 63.200 -0.049 0.000 1.086 77 S HN 1.038 nan 8.310 nan 0.000 0.461 78 R N 0.404 120.828 120.500 -0.126 0.000 2.668 78 R HA 0.846 5.187 4.340 0.001 0.000 0.272 78 R C -1.693 174.519 176.300 -0.145 0.000 1.019 78 R CA -0.951 55.030 56.100 -0.198 0.000 0.894 78 R CB 1.541 31.688 30.300 -0.254 0.000 1.228 78 R HN 0.851 nan 8.270 nan 0.000 0.460 79 R N 1.934 122.333 120.500 -0.170 0.000 2.710 79 R HA 0.486 4.827 4.340 0.001 0.000 0.270 79 R C -1.080 175.139 176.300 -0.136 0.000 1.021 79 R CA -0.865 55.162 56.100 -0.122 0.000 0.889 79 R CB 1.718 31.959 30.300 -0.099 0.000 1.243 79 R HN 0.415 nan 8.270 nan 0.000 0.464 80 L N 1.272 122.438 121.223 -0.096 0.000 2.309 80 L HA 0.550 4.891 4.340 0.001 0.000 0.282 80 L C -0.320 176.500 176.870 -0.083 0.000 1.036 80 L CA -0.601 54.179 54.840 -0.100 0.000 0.806 80 L CB 1.646 43.666 42.059 -0.065 0.000 1.220 80 L HN 0.524 nan 8.230 nan 0.000 0.429 81 K N 2.761 123.104 120.400 -0.095 0.000 2.626 81 K HA 0.484 4.805 4.320 0.001 0.000 0.223 81 K C 0.278 176.824 176.600 -0.090 0.000 0.992 81 K CA 0.202 56.449 56.287 -0.068 0.000 1.024 81 K CB 1.055 33.530 32.500 -0.042 0.000 1.225 81 K HN 0.801 nan 8.250 nan 0.000 0.498 82 G N 2.471 111.223 108.800 -0.080 0.000 2.556 82 G HA2 -0.389 3.571 3.960 0.001 0.000 0.283 82 G HA3 -0.389 3.571 3.960 0.001 0.000 0.283 82 G C 0.477 175.293 174.900 -0.141 0.000 1.177 82 G CA 0.099 45.144 45.100 -0.091 0.000 0.978 82 G HN 0.706 nan 8.290 nan 0.000 0.554 83 A N -0.640 122.076 122.820 -0.174 0.000 2.337 83 A HA 0.627 4.948 4.320 0.001 0.000 0.227 83 A C 0.645 178.103 177.584 -0.210 0.000 1.259 83 A CA 1.233 53.130 52.037 -0.233 0.000 0.870 83 A CB 0.002 18.924 19.000 -0.131 0.000 0.927 83 A HN 1.439 nan 8.150 nan 0.000 0.497 84 V N 0.719 120.521 119.914 -0.187 0.000 2.435 84 V HA 0.373 4.494 4.120 0.001 0.000 0.290 84 V C -0.381 175.603 176.094 -0.183 0.000 1.030 84 V CA -0.719 61.484 62.300 -0.160 0.000 0.881 84 V CB 1.525 33.274 31.823 -0.123 0.000 0.983 84 V HN 0.431 nan 8.190 nan 0.000 0.445 85 L N 6.843 127.935 121.223 -0.218 0.000 2.289 85 L HA 0.628 4.969 4.340 0.001 0.000 0.285 85 L C -0.513 176.176 176.870 -0.302 0.000 1.049 85 L CA 0.317 55.005 54.840 -0.253 0.000 0.804 85 L CB 0.958 42.852 42.059 -0.275 0.000 1.195 85 L HN 0.537 nan 8.230 nan 0.000 0.428 86 I N 6.390 126.760 120.570 -0.333 0.000 2.382 86 I HA 0.350 4.520 4.170 0.001 0.000 0.286 86 I C -0.890 174.988 176.117 -0.398 0.000 1.002 86 I CA -0.464 60.574 61.300 -0.436 0.000 1.135 86 I CB 1.349 39.096 38.000 -0.421 0.000 1.288 86 I HN 0.431 nan 8.210 nan 0.000 0.448 87 L N 6.189 127.164 121.223 -0.413 0.000 2.287 87 L HA 0.461 4.802 4.340 0.001 0.000 0.287 87 L C -0.031 176.689 176.870 -0.252 0.000 1.022 87 L CA -0.479 54.134 54.840 -0.377 0.000 0.814 87 L CB 1.579 43.363 42.059 -0.458 0.000 1.217 87 L HN 0.624 nan 8.230 nan 0.000 0.420 88 Q N 2.265 121.956 119.800 -0.181 0.000 2.293 88 Q HA 0.335 4.675 4.340 0.001 0.000 0.251 88 Q C -0.420 175.547 176.000 -0.056 0.000 0.930 88 Q CA -0.468 55.279 55.803 -0.093 0.000 0.893 88 Q CB 1.421 30.119 28.738 -0.066 0.000 1.215 88 Q HN 0.706 nan 8.270 nan 0.000 0.425 89 T N -0.053 114.509 114.554 0.014 0.000 2.925 89 T HA 0.602 4.952 4.350 0.001 0.000 0.285 89 T C 0.806 175.544 174.700 0.063 0.000 1.021 89 T CA -0.268 61.848 62.100 0.026 0.000 1.042 89 T CB 1.645 70.548 68.868 0.059 0.000 1.037 89 T HN 0.647 nan 8.240 nan 0.000 0.481 90 A N 2.216 125.062 122.820 0.043 0.000 1.877 90 A HA 0.248 4.568 4.320 0.001 0.000 0.216 90 A C 1.076 178.711 177.584 0.085 0.000 1.186 90 A CA 1.105 53.173 52.037 0.051 0.000 0.620 90 A CB -0.790 18.232 19.000 0.036 0.000 0.822 90 A HN 0.810 nan 8.150 nan 0.000 0.443 91 V N -1.017 118.974 119.914 0.129 0.000 2.612 91 V HA 0.646 4.767 4.120 0.001 0.000 0.301 91 V C 0.352 176.644 176.094 0.331 0.000 1.046 91 V CA -0.697 61.716 62.300 0.189 0.000 0.946 91 V CB 1.132 33.072 31.823 0.194 0.000 1.003 91 V HN 0.516 nan 8.190 nan 0.000 0.459 92 A N 2.398 125.344 122.820 0.210 0.000 2.306 92 A HA 0.516 4.837 4.320 0.001 0.000 0.314 92 A C 0.267 177.755 177.584 -0.159 0.000 1.164 92 A CA -0.537 51.552 52.037 0.087 0.000 0.822 92 A CB 0.306 19.301 19.000 -0.009 0.000 1.130 92 A HN 0.812 nan 8.150 nan 0.000 0.496 93 N N 2.051 120.241 118.700 -0.851 0.000 2.412 93 N HA 0.134 4.875 4.740 0.001 0.000 0.279 93 N C 1.067 176.244 175.510 -0.555 0.000 1.287 93 N CA 0.594 52.803 53.050 -1.402 0.000 0.948 93 N CB 0.722 38.017 38.487 -1.987 0.000 1.255 93 N HN 0.619 nan 8.380 nan 0.000 0.485 94 A N 3.725 126.363 122.820 -0.303 0.000 2.172 94 A HA -0.069 4.252 4.320 0.001 0.000 0.216 94 A C 0.972 178.474 177.584 -0.138 0.000 1.154 94 A CA 0.986 52.933 52.037 -0.150 0.000 0.701 94 A CB -0.053 18.910 19.000 -0.061 0.000 0.789 94 A HN 0.785 nan 8.150 nan 0.000 0.465 95 E N 0.198 120.286 120.200 -0.187 0.000 2.651 95 E HA 0.106 4.457 4.350 0.001 0.000 0.213 95 E C -0.765 175.752 176.600 -0.138 0.000 1.028 95 E CA -0.273 56.054 56.400 -0.121 0.000 1.183 95 E CB 0.377 30.034 29.700 -0.073 0.000 1.188 95 E HN 0.263 nan 8.360 nan 0.000 0.444 96 T N 4.058 118.510 114.554 -0.170 0.000 2.834 96 T HA 0.147 4.498 4.350 0.001 0.000 0.298 96 T C -1.731 172.963 174.700 -0.011 0.000 0.966 96 T CA -0.943 61.087 62.100 -0.118 0.000 1.141 96 T CB 0.628 69.429 68.868 -0.112 0.000 0.905 96 T HN 0.161 nan 8.240 nan 0.000 0.535 97 P HA 0.336 nan 4.420 nan 0.000 0.281 97 P C -0.751 176.624 177.300 0.125 0.000 1.264 97 P CA -0.918 62.213 63.100 0.051 0.000 0.824 97 P CB 0.990 32.705 31.700 0.024 0.000 1.092 98 K N 1.286 121.708 120.400 0.036 0.000 2.436 98 K HA 0.145 4.466 4.320 0.001 0.000 0.282 98 K C -0.043 176.566 176.600 0.015 0.000 1.044 98 K CA 0.536 56.808 56.287 -0.025 0.000 1.028 98 K CB -0.357 32.106 32.500 -0.060 0.000 0.919 98 K HN 0.512 nan 8.250 nan 0.000 0.474 99 Y N -0.167 120.064 120.300 -0.114 0.000 2.677 99 Y HA 0.668 5.219 4.550 0.001 0.000 0.334 99 Y C -1.120 174.672 175.900 -0.180 0.000 1.154 99 Y CA -1.485 56.532 58.100 -0.138 0.000 1.070 99 Y CB 1.678 40.145 38.460 0.012 0.000 1.294 99 Y HN 0.402 nan 8.280 nan 0.000 0.475 100 K N 1.203 121.600 120.400 -0.004 0.000 2.542 100 K HA 0.468 4.788 4.320 0.001 0.000 0.259 100 K C -2.329 174.364 176.600 0.153 0.000 0.932 100 K CA -0.587 55.629 56.287 -0.119 0.000 0.820 100 K CB 1.691 34.100 32.500 -0.150 0.000 1.345 100 K HN 0.783 nan 8.250 nan 0.000 0.432 101 F N 3.617 123.595 119.950 0.047 0.000 2.404 101 F HA 0.385 4.913 4.527 0.001 0.000 0.358 101 F C -0.122 175.636 175.800 -0.070 0.000 1.120 101 F CA -1.048 56.953 58.000 0.003 0.000 1.144 101 F CB 1.513 40.515 39.000 0.003 0.000 1.133 101 F HN 0.008 nan 8.300 nan 0.000 0.495 102 V N 3.808 123.740 119.914 0.030 0.000 2.735 102 V HA 0.299 4.419 4.120 0.001 0.000 0.310 102 V C -0.375 175.838 176.094 0.198 0.000 1.061 102 V CA -1.224 61.088 62.300 0.019 0.000 0.913 102 V CB 2.216 33.941 31.823 -0.164 0.000 1.005 102 V HN 0.568 nan 8.190 nan 0.000 0.428 103 K N 2.770 123.323 120.400 0.255 0.000 2.248 103 K HA 0.706 5.026 4.320 0.001 0.000 0.281 103 K C -0.028 176.847 176.600 0.459 0.000 1.054 103 K CA -0.321 56.166 56.287 0.334 0.000 0.903 103 K CB 1.185 33.784 32.500 0.166 0.000 1.077 103 K HN 0.909 nan 8.250 nan 0.000 0.474 104 A N 4.491 127.656 122.820 0.575 0.000 2.409 104 A HA 0.194 4.515 4.320 0.001 0.000 0.262 104 A C -0.592 177.161 177.584 0.283 0.000 1.113 104 A CA -0.394 51.826 52.037 0.305 0.000 0.790 104 A CB 0.010 19.043 19.000 0.056 0.000 1.046 104 A HN 0.972 nan 8.150 nan 0.000 0.496 105 N N 0.302 119.105 118.700 0.171 0.000 2.476 105 N HA 0.344 5.085 4.740 0.001 0.000 0.275 105 N C -0.052 175.514 175.510 0.093 0.000 1.190 105 N CA -0.474 52.661 53.050 0.142 0.000 0.977 105 N CB 0.995 39.544 38.487 0.103 0.000 1.200 105 N HN 0.766 nan 8.380 nan 0.000 0.515 106 C N 0.882 120.235 119.300 0.087 0.000 2.611 106 C HA 0.321 4.782 4.460 0.001 0.000 0.416 106 C C 1.706 176.713 174.990 0.029 0.000 1.366 106 C CA 1.443 60.496 59.018 0.057 0.000 1.761 106 C CB -1.669 26.109 27.740 0.063 0.000 2.619 106 C HN 0.969 nan 8.230 nan 0.000 0.606 107 G N 4.542 113.343 108.800 0.003 0.000 2.299 107 G HA2 -0.181 3.779 3.960 0.001 0.000 0.237 107 G HA3 -0.181 3.779 3.960 0.001 0.000 0.237 107 G C -0.165 174.713 174.900 -0.037 0.000 1.027 107 G CA 0.357 45.450 45.100 -0.011 0.000 0.619 107 G HN 0.804 nan 8.290 nan 0.000 0.513 108 D N 1.591 121.970 120.400 -0.035 0.000 2.458 108 D HA 0.484 5.125 4.640 0.001 0.000 0.243 108 D C 0.817 177.037 176.300 -0.133 0.000 1.146 108 D CA 1.115 55.073 54.000 -0.070 0.000 0.877 108 D CB 1.401 42.153 40.800 -0.080 0.000 1.176 108 D HN 0.677 nan 8.370 nan 0.000 0.461 109 S N 1.437 117.040 115.700 -0.162 0.000 2.532 109 S HA 0.842 5.312 4.470 0.001 0.000 0.301 109 S C -0.598 173.863 174.600 -0.231 0.000 1.083 109 S CA -0.798 57.230 58.200 -0.288 0.000 1.025 109 S CB 1.085 64.162 63.200 -0.205 0.000 1.056 109 S HN 0.394 nan 8.310 nan 0.000 0.494 110 F N -1.544 118.229 119.950 -0.296 0.000 2.789 110 F HA 0.746 5.274 4.527 0.001 0.000 0.319 110 F C -0.781 174.851 175.800 -0.279 0.000 1.168 110 F CA -1.126 56.701 58.000 -0.289 0.000 0.934 110 F CB 0.793 39.600 39.000 -0.322 0.000 1.375 110 F HN 0.444 nan 8.300 nan 0.000 0.480 111 T N 2.430 116.896 114.554 -0.147 0.000 2.799 111 T HA 0.563 4.913 4.350 0.001 0.000 0.286 111 T C -0.213 174.383 174.700 -0.174 0.000 0.973 111 T CA -0.282 61.609 62.100 -0.349 0.000 1.035 111 T CB 0.767 69.218 68.868 -0.694 0.000 0.932 111 T HN 0.448 nan 8.240 nan 0.000 0.469 112 I N 2.727 123.136 120.570 -0.267 0.000 2.331 112 I HA 0.408 4.579 4.170 0.001 0.000 0.292 112 I C 0.543 176.548 176.117 -0.186 0.000 0.998 112 I CA -0.846 60.332 61.300 -0.203 0.000 1.267 112 I CB 1.178 38.806 38.000 -0.620 0.000 1.386 112 I HN 0.639 nan 8.210 nan 0.000 0.476 113 A N 6.448 129.355 122.820 0.145 0.000 2.650 113 A HA 0.176 4.497 4.320 0.001 0.000 0.320 113 A C 0.006 177.642 177.584 0.087 0.000 1.466 113 A CA -0.332 51.805 52.037 0.165 0.000 1.099 113 A CB -0.108 19.066 19.000 0.290 0.000 1.136 113 A HN 0.849 nan 8.150 nan 0.000 0.532 114 C N 3.644 122.939 119.300 -0.008 0.000 2.663 114 C HA 0.463 4.924 4.460 0.001 0.000 0.398 114 C C 0.658 175.674 174.990 0.043 0.000 1.356 114 C CA 0.155 59.217 59.018 0.074 0.000 1.629 114 C CB -2.028 25.792 27.740 0.133 0.000 2.402 114 C HN 0.753 nan 8.230 nan 0.000 0.598 115 S N 4.650 120.296 115.700 -0.090 0.000 2.566 115 S HA 0.777 5.248 4.470 0.001 0.000 0.298 115 S C -1.489 172.864 174.600 -0.412 0.000 1.083 115 S CA -0.328 57.802 58.200 -0.116 0.000 0.978 115 S CB 1.367 64.550 63.200 -0.027 0.000 1.073 115 S HN 0.714 nan 8.310 nan 0.000 0.491 116 Y N -0.336 120.025 120.300 0.101 0.000 2.433 116 Y HA 0.525 5.076 4.550 0.001 0.000 0.337 116 Y C 0.764 176.703 175.900 0.065 0.000 1.026 116 Y CA -0.417 57.736 58.100 0.088 0.000 1.037 116 Y CB 1.843 40.357 38.460 0.091 0.000 1.245 116 Y HN 0.991 nan 8.280 nan 0.000 0.443 117 G N 1.478 110.390 108.800 0.186 0.000 2.305 117 G HA2 0.019 3.980 3.960 0.001 0.000 0.287 117 G HA3 0.019 3.980 3.960 0.001 0.000 0.287 117 G C 1.073 176.021 174.900 0.081 0.000 1.036 117 G CA 0.898 46.069 45.100 0.119 0.000 0.887 117 G HN 1.995 nan 8.290 nan 0.000 0.505 118 G N -2.625 106.210 108.800 0.060 0.000 2.162 118 G HA2 -0.071 3.889 3.960 0.001 0.000 0.260 118 G HA3 -0.071 3.889 3.960 0.001 0.000 0.260 118 G C 0.328 175.261 174.900 0.056 0.000 0.976 118 G CA 1.011 46.135 45.100 0.040 0.000 0.655 118 G HN 1.697 nan 8.290 nan 0.000 0.533 119 T N 0.530 115.133 114.554 0.083 0.000 2.807 119 T HA 0.532 4.883 4.350 0.001 0.000 0.279 119 T C 0.256 175.022 174.700 0.110 0.000 0.993 119 T CA -0.410 61.745 62.100 0.093 0.000 0.970 119 T CB 2.440 71.369 68.868 0.102 0.000 0.950 119 T HN 0.450 nan 8.240 nan 0.000 0.441 120 V N 5.524 125.496 119.914 0.096 0.000 2.427 120 V HA 0.170 4.291 4.120 0.001 0.000 0.268 120 V C 1.476 177.645 176.094 0.125 0.000 1.046 120 V CA -0.024 62.340 62.300 0.105 0.000 0.970 120 V CB -0.054 31.826 31.823 0.095 0.000 1.001 120 V HN 0.906 nan 8.190 nan 0.000 0.476 121 I N 1.998 122.667 120.570 0.166 0.000 3.645 121 I HA 0.653 4.824 4.170 0.001 0.000 0.300 121 I C 0.834 177.037 176.117 0.143 0.000 1.260 121 I CA 0.498 61.898 61.300 0.168 0.000 1.365 121 I CB 0.401 38.541 38.000 0.234 0.000 1.077 121 I HN 0.624 nan 8.210 nan 0.000 0.439 122 G N 1.127 110.012 108.800 0.141 0.000 2.506 122 G HA2 0.636 4.597 3.960 0.001 0.000 0.292 122 G HA3 0.636 4.597 3.960 0.001 0.000 0.292 122 G C -1.869 173.079 174.900 0.080 0.000 1.425 122 G CA -0.743 44.430 45.100 0.123 0.000 0.788 122 G HN 0.098 nan 8.290 nan 0.000 0.490 123 L N -0.247 121.014 121.223 0.063 0.000 2.424 123 L HA 0.834 5.174 4.340 0.001 0.000 0.258 123 L C -1.029 175.840 176.870 -0.003 0.000 0.995 123 L CA -1.083 53.724 54.840 -0.055 0.000 0.821 123 L CB 2.579 44.641 42.059 0.006 0.000 1.383 123 L HN 0.862 nan 8.230 nan 0.000 0.410 124 Y N -0.007 120.254 120.300 -0.066 0.000 2.641 124 Y HA 0.774 5.324 4.550 0.001 0.000 0.333 124 Y C -3.212 172.588 175.900 -0.166 0.000 1.174 124 Y CA -2.532 55.499 58.100 -0.115 0.000 1.057 124 Y CB 0.934 39.306 38.460 -0.147 0.000 1.322 124 Y HN 0.245 nan 8.280 nan 0.000 0.457 125 P HA 0.544 nan 4.420 nan 0.000 0.284 125 P C -0.984 176.232 177.300 -0.140 0.000 1.258 125 P CA -0.431 62.594 63.100 -0.125 0.000 0.824 125 P CB 2.672 34.305 31.700 -0.112 0.000 1.038 126 V N -1.978 117.706 119.914 -0.383 0.000 3.159 126 V HA 0.785 4.906 4.120 0.001 0.000 0.308 126 V C -0.822 174.896 176.094 -0.626 0.000 1.190 126 V CA -0.651 61.379 62.300 -0.450 0.000 1.037 126 V CB 1.735 33.258 31.823 -0.501 0.000 1.060 126 V HN 0.500 nan 8.190 nan 0.000 0.437 127 T N 3.315 117.593 114.554 -0.460 0.000 2.861 127 T HA 0.541 4.892 4.350 0.001 0.000 0.287 127 T C -0.499 174.026 174.700 -0.291 0.000 1.003 127 T CA -0.285 61.590 62.100 -0.375 0.000 0.977 127 T CB 1.376 70.117 68.868 -0.213 0.000 0.996 127 T HN 0.992 nan 8.240 nan 0.000 0.448 128 M N 4.846 124.318 119.600 -0.213 0.000 2.251 128 M HA 0.263 4.743 4.480 0.001 0.000 0.346 128 M C 0.123 176.394 176.300 -0.049 0.000 1.499 128 M CA -0.364 54.873 55.300 -0.105 0.000 1.128 128 M CB -0.174 32.401 32.600 -0.042 0.000 1.809 128 M HN 0.323 nan 8.290 nan 0.000 0.464 129 R N 2.492 122.980 120.500 -0.020 0.000 2.649 129 R HA 0.252 4.592 4.340 0.001 0.000 0.270 129 R C 1.402 177.734 176.300 0.053 0.000 1.105 129 R CA 0.443 56.549 56.100 0.010 0.000 1.193 129 R CB -0.571 29.741 30.300 0.019 0.000 1.120 129 R HN 0.884 nan 8.270 nan 0.000 0.561 130 S N 0.247 115.975 115.700 0.046 0.000 2.423 130 S HA -0.173 4.298 4.470 0.001 0.000 0.231 130 S C 0.950 175.602 174.600 0.087 0.000 1.014 130 S CA 1.203 59.440 58.200 0.060 0.000 0.965 130 S CB -0.327 62.896 63.200 0.038 0.000 0.785 130 S HN 0.706 nan 8.310 nan 0.000 0.495 131 N N 1.083 119.847 118.700 0.107 0.000 2.313 131 N HA 0.330 5.070 4.740 0.001 0.000 0.207 131 N C 0.971 176.645 175.510 0.274 0.000 1.141 131 N CA 0.319 53.463 53.050 0.157 0.000 0.830 131 N CB -0.431 38.153 38.487 0.162 0.000 1.008 131 N HN 0.525 nan 8.380 nan 0.000 0.481 132 G N -0.659 108.297 108.800 0.259 0.000 2.198 132 G HA2 -0.278 3.683 3.960 0.001 0.000 0.257 132 G HA3 -0.278 3.683 3.960 0.001 0.000 0.257 132 G C 0.056 175.228 174.900 0.454 0.000 1.042 132 G CA 0.760 46.091 45.100 0.386 0.000 0.791 132 G HN 0.870 nan 8.290 nan 0.000 0.502 133 T N -2.203 112.516 114.554 0.274 0.000 2.888 133 T HA 0.828 5.179 4.350 0.001 0.000 0.288 133 T C 0.004 174.767 174.700 0.105 0.000 1.063 133 T CA -0.490 61.735 62.100 0.210 0.000 1.010 133 T CB 2.748 71.689 68.868 0.121 0.000 1.214 133 T HN 1.444 nan 8.240 nan 0.000 0.533 134 I N -1.917 118.718 120.570 0.107 0.000 2.730 134 I HA 0.676 4.846 4.170 0.001 0.000 0.298 134 I C -0.764 175.401 176.117 0.079 0.000 1.089 134 I CA -1.589 59.711 61.300 0.001 0.000 1.041 134 I CB 2.386 40.306 38.000 -0.134 0.000 1.235 134 I HN 0.529 nan 8.210 nan 0.000 0.423 135 R N 4.114 124.611 120.500 -0.005 0.000 2.287 135 R HA 0.714 5.055 4.340 0.001 0.000 0.327 135 R C -0.194 176.071 176.300 -0.059 0.000 1.109 135 R CA -0.218 55.892 56.100 0.016 0.000 1.013 135 R CB 1.151 31.417 30.300 -0.056 0.000 1.126 135 R HN 0.865 nan 8.270 nan 0.000 0.503 136 A N 1.466 124.280 122.820 -0.009 0.000 3.184 136 A HA 0.694 5.014 4.320 0.001 0.000 0.206 136 A C -0.618 176.557 177.584 -0.682 0.000 1.262 136 A CA -0.580 51.192 52.037 -0.441 0.000 0.891 136 A CB 1.704 20.343 19.000 -0.601 0.000 1.526 136 A HN 0.389 nan 8.150 nan 0.000 0.508 137 S N -0.465 114.583 115.700 -1.086 0.000 2.673 137 S HA 0.666 5.137 4.470 0.001 0.000 0.256 137 S C -1.770 172.415 174.600 -0.693 0.000 1.141 137 S CA -0.379 57.386 58.200 -0.725 0.000 1.109 137 S CB -0.291 62.484 63.200 -0.707 0.000 1.101 137 S HN 0.449 nan 8.310 nan 0.000 0.471 138 F N 3.810 123.657 119.950 -0.172 0.000 2.578 138 F HA 0.616 5.144 4.527 0.001 0.000 0.311 138 F C -0.127 175.796 175.800 0.204 0.000 1.094 138 F CA -0.934 57.066 58.000 -0.000 0.000 0.923 138 F CB 1.735 40.614 39.000 -0.202 0.000 1.230 138 F HN 0.270 nan 8.300 nan 0.000 0.450 139 L N 1.486 123.038 121.223 0.549 0.000 2.260 139 L HA 0.789 5.130 4.340 0.001 0.000 0.265 139 L C 0.021 177.153 176.870 0.435 0.000 1.015 139 L CA -1.530 53.554 54.840 0.406 0.000 0.826 139 L CB 1.461 43.682 42.059 0.270 0.000 1.373 139 L HN 0.710 nan 8.230 nan 0.000 0.450 140 A N -0.058 122.938 122.820 0.293 0.000 2.565 140 A HA 0.390 4.710 4.320 0.001 0.000 0.237 140 A C 1.063 178.850 177.584 0.337 0.000 1.053 140 A CA 0.904 53.090 52.037 0.249 0.000 0.755 140 A CB -0.523 18.571 19.000 0.156 0.000 0.980 140 A HN 1.160 nan 8.150 nan 0.000 0.506 141 G N 0.570 109.535 108.800 0.275 0.000 2.175 141 G HA2 0.026 3.987 3.960 0.001 0.000 0.244 141 G HA3 0.026 3.987 3.960 0.001 0.000 0.244 141 G C 0.962 175.976 174.900 0.190 0.000 0.982 141 G CA 0.862 46.131 45.100 0.282 0.000 0.641 141 G HN 2.049 nan 8.290 nan 0.000 0.527 142 A N -0.545 122.339 122.820 0.107 0.000 2.251 142 A HA 0.497 4.817 4.320 0.001 0.000 0.209 142 A C 1.526 179.024 177.584 -0.142 0.000 1.187 142 A CA 1.021 52.909 52.037 -0.249 0.000 0.823 142 A CB -0.260 18.660 19.000 -0.134 0.000 0.846 142 A HN 0.945 nan 8.150 nan 0.000 0.486 143 C N -0.354 118.930 119.300 -0.026 0.000 2.665 143 C HA 0.422 4.883 4.460 0.001 0.000 0.416 143 C C 1.956 176.839 174.990 -0.179 0.000 1.305 143 C CA 1.257 60.215 59.018 -0.100 0.000 1.903 143 C CB -0.319 27.428 27.740 0.012 0.000 2.704 143 C HN 1.198 nan 8.230 nan 0.000 0.629 144 G N 2.847 111.479 108.800 -0.279 0.000 2.217 144 G HA2 -0.220 3.741 3.960 0.001 0.000 0.246 144 G HA3 -0.220 3.741 3.960 0.001 0.000 0.246 144 G C 0.314 175.126 174.900 -0.147 0.000 0.990 144 G CA 0.248 45.194 45.100 -0.257 0.000 0.627 144 G HN 0.799 nan 8.290 nan 0.000 0.522 145 S N 0.316 115.957 115.700 -0.098 0.000 2.558 145 S HA 0.425 4.895 4.470 0.001 0.000 0.291 145 S C 0.760 175.440 174.600 0.133 0.000 1.306 145 S CA 0.316 58.530 58.200 0.022 0.000 1.056 145 S CB 1.479 64.730 63.200 0.085 0.000 0.836 145 S HN 1.605 nan 8.310 nan 0.000 0.504 146 V N 0.629 120.662 119.914 0.199 0.000 2.850 146 V HA 0.990 5.111 4.120 0.001 0.000 0.315 146 V C 0.430 176.837 176.094 0.522 0.000 1.064 146 V CA -0.860 61.625 62.300 0.309 0.000 0.979 146 V CB 1.434 33.379 31.823 0.203 0.000 1.039 146 V HN 0.822 nan 8.190 nan 0.000 0.452 147 G N 2.384 111.540 108.800 0.594 0.000 2.415 147 G HA2 0.817 4.777 3.960 0.001 0.000 0.327 147 G HA3 0.817 4.777 3.960 0.001 0.000 0.327 147 G C -1.194 174.048 174.900 0.571 0.000 1.182 147 G CA -0.517 44.946 45.100 0.604 0.000 0.924 147 G HN 1.574 nan 8.290 nan 0.000 0.470 148 F N 0.662 120.862 119.950 0.416 0.000 2.877 148 F HA 0.749 5.277 4.527 0.001 0.000 0.319 148 F C -1.408 174.608 175.800 0.359 0.000 1.174 148 F CA -1.406 56.777 58.000 0.305 0.000 0.903 148 F CB 1.619 40.646 39.000 0.044 0.000 1.357 148 F HN 0.669 nan 8.300 nan 0.000 0.472 149 N N 0.290 119.168 118.700 0.296 0.000 2.825 149 N HA 0.528 5.269 4.740 0.001 0.000 0.253 149 N C -2.202 173.459 175.510 0.252 0.000 1.426 149 N CA -0.726 52.417 53.050 0.155 0.000 0.851 149 N CB 2.010 40.668 38.487 0.286 0.000 1.470 149 N HN 0.844 nan 8.380 nan 0.000 0.517 150 I N 0.271 120.947 120.570 0.177 0.000 2.410 150 I HA 0.338 4.509 4.170 0.001 0.000 0.286 150 I C -0.625 175.548 176.117 0.092 0.000 1.009 150 I CA -0.434 60.944 61.300 0.131 0.000 1.111 150 I CB 1.490 39.574 38.000 0.140 0.000 1.262 150 I HN 0.396 nan 8.210 nan 0.000 0.443 151 E N 6.539 126.780 120.200 0.069 0.000 2.241 151 E HA 0.339 4.690 4.350 0.001 0.000 0.263 151 E C -1.003 175.619 176.600 0.036 0.000 0.882 151 E CA -0.961 55.477 56.400 0.063 0.000 0.769 151 E CB 1.759 31.509 29.700 0.085 0.000 1.185 151 E HN 0.398 nan 8.360 nan 0.000 0.415 152 K N 1.433 121.854 120.400 0.035 0.000 3.257 152 K HA -0.276 4.044 4.320 0.001 0.000 0.270 152 K C 0.660 177.264 176.600 0.007 0.000 0.984 152 K CA 0.546 56.845 56.287 0.021 0.000 0.739 152 K CB -1.715 30.796 32.500 0.019 0.000 1.351 152 K HN 1.111 nan 8.250 nan 0.000 0.463 153 G N -1.539 107.267 108.800 0.010 0.000 2.189 153 G HA2 -0.329 3.631 3.960 0.001 0.000 0.267 153 G HA3 -0.329 3.631 3.960 0.001 0.000 0.267 153 G C 0.153 175.045 174.900 -0.014 0.000 0.975 153 G CA 0.263 45.363 45.100 -0.000 0.000 0.644 153 G HN 0.332 nan 8.290 nan 0.000 0.537 154 V N 0.662 120.565 119.914 -0.018 0.000 2.495 154 V HA 0.599 4.719 4.120 0.001 0.000 0.298 154 V C 0.530 176.590 176.094 -0.058 0.000 1.031 154 V CA -0.926 61.347 62.300 -0.045 0.000 0.871 154 V CB 2.076 33.861 31.823 -0.062 0.000 0.988 154 V HN 0.220 nan 8.190 nan 0.000 0.432 155 V N 4.774 124.625 119.914 -0.105 0.000 2.408 155 V HA 0.292 4.413 4.120 0.001 0.000 0.267 155 V C 0.164 176.033 176.094 -0.376 0.000 1.047 155 V CA -0.536 61.625 62.300 -0.232 0.000 0.937 155 V CB 0.824 32.411 31.823 -0.394 0.000 0.999 155 V HN 0.821 nan 8.190 nan 0.000 0.472 156 N N 4.632 123.137 118.700 -0.325 0.000 2.422 156 N HA 0.422 5.163 4.740 0.001 0.000 0.266 156 N C -0.926 174.201 175.510 -0.639 0.000 1.007 156 N CA -0.206 52.546 53.050 -0.497 0.000 0.941 156 N CB 1.310 39.447 38.487 -0.583 0.000 1.115 156 N HN 0.406 nan 8.380 nan 0.000 0.492 157 F N 2.050 121.857 119.950 -0.238 0.000 2.385 157 F HA 0.344 4.872 4.527 0.001 0.000 0.360 157 F C 0.885 176.502 175.800 -0.304 0.000 1.122 157 F CA -0.765 57.159 58.000 -0.126 0.000 1.090 157 F CB 0.444 39.443 39.000 -0.001 0.000 1.150 157 F HN 0.431 nan 8.300 nan 0.000 0.472 158 F N 1.414 121.383 119.950 0.031 0.000 2.694 158 F HA 0.220 4.747 4.527 0.001 0.000 0.292 158 F C -0.120 175.696 175.800 0.027 0.000 1.121 158 F CA -0.492 57.442 58.000 -0.112 0.000 1.352 158 F CB 0.164 38.812 39.000 -0.586 0.000 1.107 158 F HN 0.332 nan 8.300 nan 0.000 0.597 159 Y N 0.409 120.729 120.300 0.034 0.000 2.581 159 Y HA 0.599 5.150 4.550 0.001 0.000 0.337 159 Y C -1.471 174.490 175.900 0.101 0.000 1.108 159 Y CA -1.942 56.229 58.100 0.118 0.000 1.033 159 Y CB 1.798 40.318 38.460 0.101 0.000 1.318 159 Y HN -0.138 nan 8.280 nan 0.000 0.459 160 M N 5.027 124.356 119.600 -0.452 0.000 2.267 160 M HA 0.325 4.806 4.480 0.001 0.000 0.289 160 M C -2.043 173.853 176.300 -0.674 0.000 1.043 160 M CA -0.712 54.361 55.300 -0.378 0.000 0.928 160 M CB 1.076 33.489 32.600 -0.312 0.000 1.613 160 M HN 0.922 nan 8.290 nan 0.000 0.450 161 H N 3.362 122.143 119.070 -0.482 0.000 2.722 161 H HA 0.276 4.833 4.556 0.001 0.000 0.328 161 H C -0.231 174.898 175.328 -0.331 0.000 1.067 161 H CA 1.096 56.918 56.048 -0.375 0.000 1.447 161 H CB 0.574 30.019 29.762 -0.530 0.000 1.469 161 H HN 0.703 nan 8.280 nan 0.000 0.544 162 H N 3.750 122.386 119.070 -0.724 0.000 2.258 162 H HA 0.151 4.707 4.556 0.001 0.000 0.250 162 H C -0.267 174.890 175.328 -0.285 0.000 0.908 162 H CA 0.760 56.620 56.048 -0.314 0.000 1.096 162 H CB 0.824 30.578 29.762 -0.013 0.000 1.422 162 H HN 0.472 nan 8.280 nan 0.000 0.469 163 L N -1.037 120.101 121.223 -0.142 0.000 2.600 163 L HA 0.507 4.847 4.340 0.001 0.000 0.257 163 L C -0.816 176.165 176.870 0.185 0.000 1.048 163 L CA -1.058 53.788 54.840 0.010 0.000 0.869 163 L CB 2.579 44.689 42.059 0.086 0.000 1.482 163 L HN -0.081 nan 8.230 nan 0.000 0.408 164 E N 0.898 121.195 120.200 0.162 0.000 2.151 164 E HA 0.665 5.015 4.350 0.001 0.000 0.275 164 E C -1.565 175.019 176.600 -0.027 0.000 0.936 164 E CA -0.678 55.780 56.400 0.097 0.000 0.777 164 E CB 1.414 31.194 29.700 0.132 0.000 1.108 164 E HN 0.712 nan 8.360 nan 0.000 0.401 165 L N 5.199 126.356 121.223 -0.110 0.000 2.344 165 L HA 0.492 4.833 4.340 0.001 0.000 0.272 165 L C -2.117 174.690 176.870 -0.104 0.000 1.035 165 L CA -2.433 52.335 54.840 -0.121 0.000 0.807 165 L CB 1.307 43.246 42.059 -0.200 0.000 1.237 165 L HN 0.528 nan 8.230 nan 0.000 0.442 166 P HA -0.063 nan 4.420 nan 0.000 0.266 166 P C -0.699 176.564 177.300 -0.062 0.000 1.180 166 P CA 0.393 63.463 63.100 -0.051 0.000 0.765 166 P CB 0.162 31.843 31.700 -0.031 0.000 0.806 167 N N 1.120 119.789 118.700 -0.052 0.000 2.814 167 N HA -0.167 4.573 4.740 0.001 0.000 0.247 167 N C 0.004 175.472 175.510 -0.071 0.000 1.089 167 N CA 1.175 54.194 53.050 -0.050 0.000 0.682 167 N CB -2.150 36.312 38.487 -0.041 0.000 0.970 167 N HN 0.728 nan 8.380 nan 0.000 0.554 168 A N -1.342 121.423 122.820 -0.091 0.000 2.640 168 A HA -0.229 4.092 4.320 0.001 0.000 0.300 168 A C 0.096 177.547 177.584 -0.221 0.000 1.499 168 A CA 1.213 53.175 52.037 -0.125 0.000 0.759 168 A CB -1.710 17.275 19.000 -0.026 0.000 1.048 168 A HN 0.453 nan 8.150 nan 0.000 0.450 169 L N -0.030 121.005 121.223 -0.313 0.000 2.329 169 L HA 0.700 5.041 4.340 0.001 0.000 0.279 169 L C 0.170 176.813 176.870 -0.378 0.000 1.014 169 L CA -0.839 53.860 54.840 -0.235 0.000 0.814 169 L CB 1.782 43.771 42.059 -0.117 0.000 1.257 169 L HN 0.554 nan 8.230 nan 0.000 0.424 170 H N 0.160 119.338 119.070 0.180 0.000 2.679 170 H HA 0.735 5.291 4.556 0.001 0.000 0.367 170 H C -0.495 175.067 175.328 0.390 0.000 1.162 170 H CA -0.483 55.792 56.048 0.378 0.000 1.181 170 H CB 2.361 32.458 29.762 0.559 0.000 1.693 170 H HN 0.451 nan 8.280 nan 0.000 0.538 171 T N 0.272 115.194 114.554 0.614 0.000 2.792 171 T HA 0.684 5.035 4.350 0.001 0.000 0.303 171 T C -0.540 174.523 174.700 0.605 0.000 1.310 171 T CA 0.054 62.530 62.100 0.625 0.000 1.007 171 T CB 1.536 70.626 68.868 0.369 0.000 1.335 171 T HN 0.914 nan 8.240 nan 0.000 0.504 172 G N 0.615 109.700 108.800 0.476 0.000 2.510 172 G HA2 0.604 4.564 3.960 0.001 0.000 0.277 172 G HA3 0.604 4.564 3.960 0.001 0.000 0.277 172 G C -0.587 174.042 174.900 -0.451 0.000 1.223 172 G CA 0.239 45.232 45.100 -0.178 0.000 0.887 172 G HN 1.132 nan 8.290 nan 0.000 0.485 173 T N -1.327 112.815 114.554 -0.686 0.000 2.940 173 T HA 0.663 5.013 4.350 0.001 0.000 0.288 173 T C -0.521 174.033 174.700 -0.244 0.000 1.045 173 T CA -0.022 61.720 62.100 -0.596 0.000 1.018 173 T CB 1.821 70.205 68.868 -0.806 0.000 1.151 173 T HN 0.761 nan 8.240 nan 0.000 0.529 174 D N 0.304 120.517 120.400 -0.312 0.000 2.451 174 D HA 0.216 4.857 4.640 0.001 0.000 0.259 174 D C 1.097 177.227 176.300 -0.284 0.000 1.201 174 D CA -1.065 52.852 54.000 -0.138 0.000 1.028 174 D CB 0.264 40.956 40.800 -0.180 0.000 1.095 174 D HN 0.250 nan 8.370 nan 0.000 0.539 175 L N -0.652 120.329 121.223 -0.403 0.000 2.675 175 L HA 0.042 4.382 4.340 0.001 0.000 0.238 175 L C 1.270 177.769 176.870 -0.617 0.000 1.155 175 L CA 0.860 55.221 54.840 -0.798 0.000 0.881 175 L CB -1.049 39.949 42.059 -1.769 0.000 1.008 175 L HN 0.501 nan 8.230 nan 0.000 0.443 176 M N -1.667 117.749 119.600 -0.306 0.000 2.428 176 M HA 0.226 4.707 4.480 0.001 0.000 0.239 176 M C 1.470 177.688 176.300 -0.137 0.000 1.121 176 M CA 0.534 55.753 55.300 -0.134 0.000 1.019 176 M CB 0.352 32.918 32.600 -0.057 0.000 1.485 176 M HN 0.219 nan 8.290 nan 0.000 0.484 177 G N 0.166 108.839 108.800 -0.211 0.000 2.175 177 G HA2 -0.251 3.709 3.960 0.001 0.000 0.244 177 G HA3 -0.251 3.709 3.960 0.001 0.000 0.244 177 G C 0.065 174.819 174.900 -0.244 0.000 0.982 177 G CA 0.080 45.050 45.100 -0.216 0.000 0.641 177 G HN 0.475 nan 8.290 nan 0.000 0.527 178 E N -0.025 120.029 120.200 -0.245 0.000 2.227 178 E HA 0.551 4.902 4.350 0.001 0.000 0.282 178 E C -0.411 176.013 176.600 -0.295 0.000 1.015 178 E CA -0.981 55.296 56.400 -0.205 0.000 0.823 178 E CB 0.300 29.898 29.700 -0.170 0.000 1.081 178 E HN 0.107 nan 8.360 nan 0.000 0.396 179 F N 3.692 123.510 119.950 -0.219 0.000 2.495 179 F HA 0.087 4.615 4.527 0.001 0.000 0.365 179 F C 0.169 175.918 175.800 -0.085 0.000 1.090 179 F CA 0.052 57.965 58.000 -0.145 0.000 1.235 179 F CB 0.361 39.318 39.000 -0.071 0.000 1.119 179 F HN 0.503 nan 8.300 nan 0.000 0.562 180 Y N 1.407 121.876 120.300 0.281 0.000 2.457 180 Y HA 0.270 4.820 4.550 0.001 0.000 0.341 180 Y C 1.376 177.454 175.900 0.297 0.000 1.240 180 Y CA 0.543 58.811 58.100 0.280 0.000 1.437 180 Y CB 0.541 39.209 38.460 0.347 0.000 1.328 180 Y HN 0.820 nan 8.280 nan 0.000 0.588 181 G N 1.122 110.099 108.800 0.295 0.000 2.200 181 G HA2 -0.201 3.760 3.960 0.001 0.000 0.267 181 G HA3 -0.201 3.760 3.960 0.001 0.000 0.267 181 G C 1.047 175.717 174.900 -0.382 0.000 0.993 181 G CA 0.759 45.845 45.100 -0.023 0.000 0.701 181 G HN 1.891 nan 8.290 nan 0.000 0.524 182 G N -2.149 106.565 108.800 -0.144 0.000 2.249 182 G HA2 -0.274 3.686 3.960 0.001 0.000 0.273 182 G HA3 -0.274 3.686 3.960 0.001 0.000 0.273 182 G C 0.335 175.063 174.900 -0.286 0.000 1.036 182 G CA 0.820 45.815 45.100 -0.176 0.000 0.824 182 G HN 1.163 nan 8.290 nan 0.000 0.504 183 Y N -1.360 118.924 120.300 -0.026 0.000 2.289 183 Y HA 0.540 5.091 4.550 0.001 0.000 0.332 183 Y C 1.034 176.539 175.900 -0.658 0.000 1.324 183 Y CA -0.265 57.700 58.100 -0.224 0.000 1.478 183 Y CB 1.272 39.652 38.460 -0.134 0.000 1.378 183 Y HN 0.542 nan 8.280 nan 0.000 0.558 184 V N -1.706 117.907 119.914 -0.502 0.000 2.914 184 V HA 0.394 4.515 4.120 0.001 0.000 0.314 184 V C -0.837 174.877 176.094 -0.634 0.000 1.084 184 V CA -1.241 60.653 62.300 -0.676 0.000 0.963 184 V CB 1.903 33.598 31.823 -0.214 0.000 1.025 184 V HN 0.778 nan 8.190 nan 0.000 0.432 185 D N 1.128 121.249 120.400 -0.466 0.000 2.767 185 D HA 0.243 4.883 4.640 0.001 0.000 0.231 185 D C -0.093 176.296 176.300 0.149 0.000 1.105 185 D CA 0.226 54.238 54.000 0.020 0.000 1.024 185 D CB -0.253 40.750 40.800 0.337 0.000 1.123 185 D HN 0.827 nan 8.370 nan 0.000 0.470 186 E N 0.250 120.480 120.200 0.050 0.000 2.308 186 E HA 0.162 4.513 4.350 0.001 0.000 0.275 186 E C -0.800 175.816 176.600 0.027 0.000 0.890 186 E CA -0.734 55.714 56.400 0.079 0.000 0.754 186 E CB 1.755 31.505 29.700 0.082 0.000 1.207 186 E HN 0.176 nan 8.360 nan 0.000 0.426 187 E N 2.221 122.433 120.200 0.021 0.000 1.775 187 E HA 0.198 4.548 4.350 0.001 0.000 0.266 187 E C -0.695 175.906 176.600 0.002 0.000 1.191 187 E CA -0.014 56.388 56.400 0.002 0.000 1.048 187 E CB 0.296 29.991 29.700 -0.008 0.000 1.081 187 E HN 0.061 nan 8.360 nan 0.000 0.434 188 V N 0.640 120.556 119.914 0.004 0.000 3.178 188 V HA 0.387 4.508 4.120 0.001 0.000 0.302 188 V C -0.219 175.880 176.094 0.010 0.000 1.262 188 V CA -1.345 60.959 62.300 0.006 0.000 1.030 188 V CB 2.011 33.840 31.823 0.010 0.000 1.074 188 V HN 0.568 nan 8.190 nan 0.000 0.438 189 A N 2.208 125.035 122.820 0.010 0.000 2.545 189 A HA 0.435 4.755 4.320 0.001 0.000 0.253 189 A C -0.006 177.596 177.584 0.030 0.000 1.074 189 A CA 0.468 52.514 52.037 0.016 0.000 0.760 189 A CB -0.233 18.774 19.000 0.012 0.000 1.005 189 A HN 0.770 nan 8.150 nan 0.000 0.506 190 Q N 1.402 121.232 119.800 0.049 0.000 2.292 190 Q HA 0.307 4.648 4.340 0.001 0.000 0.270 190 Q C -0.299 175.774 176.000 0.123 0.000 1.024 190 Q CA -0.665 55.195 55.803 0.094 0.000 0.768 190 Q CB 2.418 31.250 28.738 0.156 0.000 1.250 190 Q HN 0.844 nan 8.270 nan 0.000 0.447 191 R N 1.931 122.491 120.500 0.099 0.000 2.484 191 R HA 0.154 4.494 4.340 0.001 0.000 0.293 191 R C -1.042 175.361 176.300 0.171 0.000 1.023 191 R CA 0.147 56.303 56.100 0.093 0.000 1.037 191 R CB 0.427 30.756 30.300 0.048 0.000 0.951 191 R HN 0.346 nan 8.270 nan 0.000 0.418 192 V N 8.227 128.236 119.914 0.158 0.000 2.334 192 V HA 0.274 4.395 4.120 0.001 0.000 0.281 192 V C -1.868 174.300 176.094 0.123 0.000 1.016 192 V CA -1.924 60.507 62.300 0.219 0.000 0.832 192 V CB 1.267 33.185 31.823 0.158 0.000 0.999 192 V HN 0.877 nan 8.190 nan 0.000 0.439 193 P HA 0.154 nan 4.420 nan 0.000 0.269 193 P C -2.569 174.759 177.300 0.046 0.000 1.211 193 P CA -0.736 62.397 63.100 0.056 0.000 0.781 193 P CB -0.159 31.567 31.700 0.043 0.000 0.877 194 P HA -0.018 nan 4.420 nan 0.000 0.266 194 P C -0.457 176.838 177.300 -0.007 0.000 1.195 194 P CA 0.421 63.518 63.100 -0.005 0.000 0.768 194 P CB 0.273 31.957 31.700 -0.027 0.000 0.838 195 D N 2.888 123.276 120.400 -0.020 0.000 2.295 195 D HA 0.069 4.709 4.640 0.001 0.000 0.248 195 D C -0.635 175.621 176.300 -0.073 0.000 1.154 195 D CA -0.052 53.931 54.000 -0.027 0.000 0.857 195 D CB 0.096 40.879 40.800 -0.029 0.000 1.117 195 D HN 0.159 nan 8.370 nan 0.000 0.468 196 N N 3.758 122.418 118.700 -0.067 0.000 2.438 196 N HA 0.238 4.978 4.740 0.001 0.000 0.282 196 N C -0.030 175.405 175.510 -0.125 0.000 1.037 196 N CA -0.457 52.521 53.050 -0.120 0.000 0.942 196 N CB 1.500 39.955 38.487 -0.055 0.000 1.136 196 N HN 0.428 nan 8.380 nan 0.000 0.481 197 L N 1.428 122.490 121.223 -0.270 0.000 2.499 197 L HA 0.041 4.381 4.340 0.001 0.000 0.273 197 L C 0.237 177.131 176.870 0.040 0.000 1.195 197 L CA -0.290 54.447 54.840 -0.173 0.000 0.882 197 L CB 0.284 42.124 42.059 -0.366 0.000 1.133 197 L HN 0.159 nan 8.230 nan 0.000 0.483 198 V N 4.036 123.989 119.914 0.064 0.000 2.364 198 V HA -0.045 4.075 4.120 0.001 0.000 0.252 198 V C 1.392 177.586 176.094 0.167 0.000 1.075 198 V CA 0.163 62.527 62.300 0.107 0.000 1.033 198 V CB 0.302 32.154 31.823 0.048 0.000 1.116 198 V HN 0.933 nan 8.190 nan 0.000 0.488 199 T N 3.180 117.889 114.554 0.259 0.000 2.665 199 T HA -0.250 4.101 4.350 0.001 0.000 0.268 199 T C 1.794 176.601 174.700 0.178 0.000 1.035 199 T CA 2.413 64.660 62.100 0.246 0.000 1.151 199 T CB -0.321 68.759 68.868 0.353 0.000 0.862 199 T HN 0.762 nan 8.240 nan 0.000 0.438 200 N N 0.833 119.635 118.700 0.171 0.000 2.149 200 N HA -0.123 4.618 4.740 0.001 0.000 0.188 200 N C 1.725 177.318 175.510 0.139 0.000 1.019 200 N CA 1.011 54.151 53.050 0.150 0.000 0.857 200 N CB -0.133 38.376 38.487 0.037 0.000 0.997 200 N HN 0.321 nan 8.380 nan 0.000 0.426 201 N N 1.113 119.879 118.700 0.110 0.000 2.250 201 N HA 0.009 4.750 4.740 0.001 0.000 0.181 201 N C 1.738 177.341 175.510 0.154 0.000 1.017 201 N CA 0.531 53.646 53.050 0.108 0.000 0.866 201 N CB -0.164 38.357 38.487 0.056 0.000 0.985 201 N HN 0.279 nan 8.380 nan 0.000 0.429 202 I N 0.300 120.955 120.570 0.141 0.000 2.226 202 I HA -0.210 3.961 4.170 0.001 0.000 0.245 202 I C 1.982 178.217 176.117 0.196 0.000 1.100 202 I CA 0.755 62.173 61.300 0.196 0.000 1.374 202 I CB -0.239 37.791 38.000 0.050 0.000 1.057 202 I HN -0.089 nan 8.210 nan 0.000 0.413 203 V N 1.035 121.005 119.914 0.092 0.000 2.343 203 V HA -0.309 3.812 4.120 0.001 0.000 0.247 203 V C 2.716 178.860 176.094 0.083 0.000 1.051 203 V CA 2.026 64.326 62.300 -0.001 0.000 1.036 203 V CB -0.944 30.907 31.823 0.047 0.000 0.654 203 V HN 0.506 nan 8.190 nan 0.000 0.451 204 A N -0.994 121.948 122.820 0.203 0.000 1.877 204 A HA -0.284 4.036 4.320 0.001 0.000 0.216 204 A C 1.962 179.665 177.584 0.198 0.000 1.186 204 A CA 1.979 54.161 52.037 0.242 0.000 0.620 204 A CB -0.930 18.189 19.000 0.199 0.000 0.822 204 A HN 0.723 nan 8.150 nan 0.000 0.443 205 W N 0.711 122.009 121.300 -0.003 0.000 2.363 205 W HA -0.135 4.525 4.660 0.001 0.000 0.296 205 W C 1.752 178.233 176.519 -0.064 0.000 1.212 205 W CA 1.755 59.070 57.345 -0.050 0.000 1.260 205 W CB -0.375 29.086 29.460 0.002 0.000 1.131 205 W HN 0.257 nan 8.180 nan 0.000 0.530 206 L N -0.871 120.318 121.223 -0.057 0.000 2.056 206 L HA -0.261 4.080 4.340 0.001 0.000 0.207 206 L C 2.342 179.157 176.870 -0.092 0.000 1.078 206 L CA 1.216 55.924 54.840 -0.220 0.000 0.749 206 L CB -1.130 40.838 42.059 -0.151 0.000 0.901 206 L HN -0.043 nan 8.230 nan 0.000 0.433 207 Y N -0.012 120.265 120.300 -0.037 0.000 2.293 207 Y HA -0.168 4.382 4.550 0.001 0.000 0.291 207 Y C 2.600 178.416 175.900 -0.140 0.000 1.137 207 Y CA 0.787 58.862 58.100 -0.041 0.000 1.202 207 Y CB -0.758 37.697 38.460 -0.009 0.000 0.990 207 Y HN 0.113 nan 8.280 nan 0.000 0.537 208 A N -0.202 122.514 122.820 -0.173 0.000 1.898 208 A HA -0.080 4.241 4.320 0.001 0.000 0.216 208 A C 2.478 179.839 177.584 -0.371 0.000 1.181 208 A CA 1.678 53.316 52.037 -0.665 0.000 0.620 208 A CB -1.150 17.113 19.000 -1.227 0.000 0.819 208 A HN 0.365 nan 8.150 nan 0.000 0.442 209 A N 0.007 122.641 122.820 -0.310 0.000 1.902 209 A HA -0.065 4.255 4.320 0.001 0.000 0.217 209 A C 2.094 179.717 177.584 0.065 0.000 1.181 209 A CA 1.539 53.483 52.037 -0.154 0.000 0.623 209 A CB -0.478 18.351 19.000 -0.284 0.000 0.818 209 A HN 0.442 nan 8.150 nan 0.000 0.443 210 I N 0.021 120.649 120.570 0.096 0.000 2.163 210 I HA -0.196 3.975 4.170 0.001 0.000 0.240 210 I C 2.373 178.528 176.117 0.064 0.000 1.081 210 I CA 1.170 62.506 61.300 0.060 0.000 1.353 210 I CB -0.777 37.270 38.000 0.079 0.000 1.054 210 I HN 0.228 nan 8.210 nan 0.000 0.407 211 I N 1.355 121.984 120.570 0.098 0.000 2.248 211 I HA -0.283 3.887 4.170 0.001 0.000 0.248 211 I C 2.794 179.005 176.117 0.156 0.000 1.107 211 I CA 1.980 63.361 61.300 0.134 0.000 1.373 211 I CB -1.123 37.001 38.000 0.205 0.000 1.055 211 I HN 0.328 nan 8.210 nan 0.000 0.418 212 S N -0.497 115.311 115.700 0.181 0.000 2.489 212 S HA 0.037 4.507 4.470 0.001 0.000 0.228 212 S C 1.008 175.667 174.600 0.098 0.000 0.995 212 S CA -0.046 58.264 58.200 0.183 0.000 0.934 212 S CB -0.426 62.913 63.200 0.232 0.000 0.771 212 S HN 0.107 nan 8.310 nan 0.000 0.522 222 K N 0.541 120.677 120.400 -0.440 0.000 2.442 222 K HA -0.031 4.290 4.320 0.001 0.000 0.198 222 K C 0.750 177.240 176.600 -0.183 0.000 1.042 222 K CA 0.925 57.066 56.287 -0.242 0.000 0.958 222 K CB -0.068 32.374 32.500 -0.095 0.000 0.766 222 K HN 0.716 nan 8.250 nan 0.000 0.474 223 W N 0.958 122.192 121.300 -0.109 0.000 3.197 223 W HA 0.285 4.946 4.660 0.001 0.000 0.274 223 W C 0.082 176.502 176.519 -0.165 0.000 1.297 223 W CA -0.758 56.497 57.345 -0.151 0.000 1.662 223 W CB -0.238 29.107 29.460 -0.192 0.000 1.106 223 W HN -0.119 nan 8.180 nan 0.000 0.663 224 L N 3.136 124.073 121.223 -0.477 0.000 2.416 224 L HA 0.126 4.467 4.340 0.001 0.000 0.272 224 L C 0.503 177.272 176.870 -0.167 0.000 1.161 224 L CA 0.256 54.879 54.840 -0.362 0.000 0.845 224 L CB 0.880 42.547 42.059 -0.653 0.000 1.119 224 L HN -0.182 nan 8.230 nan 0.000 0.464 225 E N 1.992 122.138 120.200 -0.091 0.000 2.313 225 E HA 0.100 4.450 4.350 0.001 0.000 0.272 225 E C 0.639 177.174 176.600 -0.110 0.000 1.038 225 E CA 0.048 56.392 56.400 -0.092 0.000 0.863 225 E CB 1.730 31.380 29.700 -0.085 0.000 1.060 225 E HN 0.691 nan 8.360 nan 0.000 0.402 226 S N 0.410 116.051 115.700 -0.097 0.000 2.456 226 S HA -0.022 4.449 4.470 0.001 0.000 0.224 226 S C 0.975 175.526 174.600 -0.082 0.000 1.035 226 S CA 0.015 58.160 58.200 -0.091 0.000 0.940 226 S CB -0.230 62.922 63.200 -0.080 0.000 0.799 226 S HN 0.498 nan 8.310 nan 0.000 0.508 227 T N 2.761 117.267 114.554 -0.080 0.000 2.899 227 T HA 0.499 4.850 4.350 0.001 0.000 0.295 227 T C 0.302 174.947 174.700 -0.092 0.000 1.033 227 T CA -0.240 61.814 62.100 -0.077 0.000 1.084 227 T CB 1.108 69.932 68.868 -0.072 0.000 0.979 227 T HN 0.495 nan 8.240 nan 0.000 0.532 228 T N -1.757 112.745 114.554 -0.087 0.000 2.949 228 T HA 0.728 5.078 4.350 0.001 0.000 0.287 228 T C -0.549 174.093 174.700 -0.098 0.000 1.034 228 T CA -0.884 61.156 62.100 -0.101 0.000 1.018 228 T CB 1.721 70.536 68.868 -0.089 0.000 1.135 228 T HN 0.742 nan 8.240 nan 0.000 0.532 229 V N 1.076 120.924 119.914 -0.109 0.000 2.925 229 V HA 0.725 4.846 4.120 0.001 0.000 0.311 229 V C -0.091 175.963 176.094 -0.067 0.000 1.104 229 V CA -0.369 61.880 62.300 -0.085 0.000 0.954 229 V CB 2.285 34.048 31.823 -0.101 0.000 1.022 229 V HN 1.442 nan 8.190 nan 0.000 0.427 230 S N 6.287 121.973 115.700 -0.024 0.000 2.617 230 S HA 0.357 4.828 4.470 0.001 0.000 0.269 230 S C 1.173 175.796 174.600 0.038 0.000 1.292 230 S CA -0.638 57.559 58.200 -0.005 0.000 1.010 230 S CB 1.101 64.311 63.200 0.015 0.000 0.944 230 S HN 0.635 nan 8.310 nan 0.000 0.536 231 I N 2.048 122.643 120.570 0.041 0.000 2.208 231 I HA -0.182 3.988 4.170 0.001 0.000 0.245 231 I C 2.765 178.997 176.117 0.191 0.000 1.097 231 I CA 1.982 63.356 61.300 0.123 0.000 1.363 231 I CB -1.830 36.276 38.000 0.177 0.000 1.051 231 I HN 1.004 nan 8.210 nan 0.000 0.413 232 E N 1.148 121.427 120.200 0.131 0.000 2.058 232 E HA -0.264 4.086 4.350 0.001 0.000 0.194 232 E C 1.483 178.157 176.600 0.123 0.000 0.997 232 E CA 1.665 58.136 56.400 0.119 0.000 0.801 232 E CB -0.400 29.348 29.700 0.080 0.000 0.746 232 E HN 0.423 nan 8.360 nan 0.000 0.450 233 D N 0.139 120.604 120.400 0.108 0.000 2.097 233 D HA -0.149 4.492 4.640 0.001 0.000 0.197 233 D C 1.884 178.268 176.300 0.141 0.000 0.984 233 D CA 1.161 55.222 54.000 0.101 0.000 0.826 233 D CB -0.585 40.252 40.800 0.062 0.000 0.973 233 D HN 0.285 nan 8.370 nan 0.000 0.460 234 Y N 2.272 122.602 120.300 0.051 0.000 2.114 234 Y HA -0.280 4.271 4.550 0.001 0.000 0.282 234 Y C 1.836 177.869 175.900 0.222 0.000 1.165 234 Y CA 1.833 59.981 58.100 0.081 0.000 1.148 234 Y CB -0.307 38.138 38.460 -0.025 0.000 0.972 234 Y HN -0.101 nan 8.280 nan 0.000 0.504 235 N N 0.088 118.943 118.700 0.259 0.000 2.289 235 N HA -0.133 4.608 4.740 0.001 0.000 0.184 235 N C 1.768 177.324 175.510 0.076 0.000 1.016 235 N CA 1.038 54.197 53.050 0.182 0.000 0.872 235 N CB -0.243 38.384 38.487 0.234 0.000 0.973 235 N HN 0.324 nan 8.380 nan 0.000 0.433 236 R N -0.463 120.090 120.500 0.089 0.000 2.066 236 R HA -0.091 4.250 4.340 0.001 0.000 0.232 236 R C 2.020 178.349 176.300 0.049 0.000 1.131 236 R CA 0.778 56.917 56.100 0.065 0.000 0.955 236 R CB -1.040 29.307 30.300 0.079 0.000 0.851 236 R HN 0.423 nan 8.270 nan 0.000 0.432 237 W N 1.618 122.833 121.300 -0.141 0.000 2.358 237 W HA -0.155 4.506 4.660 0.001 0.000 0.303 237 W C 2.156 178.548 176.519 -0.213 0.000 1.208 237 W CA 2.049 59.288 57.345 -0.176 0.000 1.274 237 W CB -0.286 29.034 29.460 -0.232 0.000 1.138 237 W HN 0.149 nan 8.180 nan 0.000 0.515 238 A N -0.054 122.657 122.820 -0.182 0.000 1.978 238 A HA -0.225 4.096 4.320 0.001 0.000 0.220 238 A C 1.989 179.448 177.584 -0.210 0.000 1.170 238 A CA 2.233 54.098 52.037 -0.286 0.000 0.636 238 A CB -1.212 17.693 19.000 -0.158 0.000 0.810 238 A HN 0.304 nan 8.150 nan 0.000 0.448 239 S N 0.144 115.760 115.700 -0.140 0.000 2.399 239 S HA -0.111 4.360 4.470 0.001 0.000 0.231 239 S C 1.019 175.528 174.600 -0.153 0.000 1.022 239 S CA 1.362 59.504 58.200 -0.098 0.000 0.983 239 S CB -0.226 62.945 63.200 -0.047 0.000 0.803 239 S HN 0.656 nan 8.310 nan 0.000 0.480 240 D N 0.567 120.816 120.400 -0.251 0.000 2.369 240 D HA 0.148 4.788 4.640 0.001 0.000 0.211 240 D C 0.469 176.561 176.300 -0.346 0.000 1.077 240 D CA 0.164 54.013 54.000 -0.251 0.000 0.842 240 D CB -0.001 40.670 40.800 -0.215 0.000 0.947 240 D HN 0.345 nan 8.370 nan 0.000 0.509 241 N N 0.056 118.456 118.700 -0.500 0.000 2.238 241 N HA 0.143 4.884 4.740 0.001 0.000 0.235 241 N C 0.720 176.083 175.510 -0.246 0.000 1.209 241 N CA 0.084 52.850 53.050 -0.473 0.000 0.879 241 N CB 2.102 39.959 38.487 -1.051 0.000 1.136 241 N HN 0.070 nan 8.380 nan 0.000 0.517 242 G N 1.176 109.844 108.800 -0.219 0.000 2.182 242 G HA2 -0.255 3.706 3.960 0.001 0.000 0.248 242 G HA3 -0.255 3.706 3.960 0.001 0.000 0.248 242 G C -0.449 174.200 174.900 -0.419 0.000 1.042 242 G CA -0.096 44.845 45.100 -0.265 0.000 0.775 242 G HN 0.245 nan 8.290 nan 0.000 0.501 243 F N 0.255 120.139 119.950 -0.110 0.000 2.577 243 F HA 0.691 5.218 4.527 0.001 0.000 0.318 243 F C 1.027 176.846 175.800 0.031 0.000 1.065 243 F CA -0.116 57.883 58.000 -0.002 0.000 0.929 243 F CB 1.855 40.904 39.000 0.082 0.000 1.237 243 F HN 0.219 nan 8.300 nan 0.000 0.468 244 T N 0.308 115.023 114.554 0.269 0.000 2.828 244 T HA 0.449 4.800 4.350 0.001 0.000 0.290 244 T C -2.643 172.227 174.700 0.284 0.000 1.019 244 T CA -1.750 60.469 62.100 0.197 0.000 1.031 244 T CB 1.117 70.074 68.868 0.148 0.000 1.001 244 T HN 0.264 nan 8.240 nan 0.000 0.531 245 P HA 0.228 nan 4.420 nan 0.000 0.274 245 P C -0.876 176.599 177.300 0.292 0.000 1.231 245 P CA -0.627 62.642 63.100 0.281 0.000 0.790 245 P CB 0.390 32.195 31.700 0.175 0.000 0.951 246 F N 2.362 122.453 119.950 0.234 0.000 2.396 246 F HA 0.378 4.905 4.527 0.001 0.000 0.343 246 F C -0.144 175.698 175.800 0.071 0.000 1.104 246 F CA 0.335 58.390 58.000 0.091 0.000 1.161 246 F CB 0.753 39.720 39.000 -0.054 0.000 1.146 246 F HN 0.350 nan 8.300 nan 0.000 0.522 247 S N 3.571 118.673 115.700 -0.996 0.000 2.547 247 S HA 0.384 4.855 4.470 0.001 0.000 0.281 247 S C -0.431 173.577 174.600 -0.988 0.000 1.118 247 S CA -0.888 56.896 58.200 -0.694 0.000 0.947 247 S CB 1.332 64.359 63.200 -0.288 0.000 1.053 247 S HN 0.804 nan 8.310 nan 0.000 0.482 248 T N 2.132 116.366 114.554 -0.533 0.000 2.900 248 T HA 0.543 4.894 4.350 0.001 0.000 0.307 248 T C 0.043 174.637 174.700 -0.177 0.000 1.065 248 T CA 0.271 62.212 62.100 -0.266 0.000 1.105 248 T CB 0.028 68.886 68.868 -0.016 0.000 0.979 248 T HN 1.270 nan 8.240 nan 0.000 0.544 249 S N 1.467 117.111 115.700 -0.094 0.000 2.541 249 S HA 0.378 4.849 4.470 0.001 0.000 0.271 249 S C 1.251 175.814 174.600 -0.061 0.000 1.133 249 S CA -0.061 58.096 58.200 -0.071 0.000 0.876 249 S CB 1.303 64.463 63.200 -0.067 0.000 1.105 249 S HN 0.836 nan 8.310 nan 0.000 0.470 250 T N 0.005 114.513 114.554 -0.077 0.000 2.803 250 T HA -0.070 4.281 4.350 0.001 0.000 0.269 250 T C 1.985 176.560 174.700 -0.209 0.000 1.052 250 T CA 1.438 63.467 62.100 -0.117 0.000 1.136 250 T CB -0.934 67.869 68.868 -0.108 0.000 0.864 250 T HN 1.068 nan 8.240 nan 0.000 0.467 251 A N 2.031 124.731 122.820 -0.200 0.000 1.855 251 A HA 0.105 4.426 4.320 0.001 0.000 0.215 251 A C 2.439 179.906 177.584 -0.194 0.000 1.191 251 A CA 1.317 53.181 52.037 -0.288 0.000 0.613 251 A CB -0.698 18.233 19.000 -0.116 0.000 0.829 251 A HN 0.465 nan 8.150 nan 0.000 0.442 252 I N 0.403 120.941 120.570 -0.054 0.000 2.208 252 I HA -0.200 3.971 4.170 0.001 0.000 0.245 252 I C 2.519 178.609 176.117 -0.045 0.000 1.097 252 I CA 2.055 63.380 61.300 0.042 0.000 1.363 252 I CB -1.915 36.202 38.000 0.196 0.000 1.051 252 I HN 0.264 nan 8.210 nan 0.000 0.413 253 T N 0.597 115.115 114.554 -0.060 0.000 2.684 253 T HA -0.213 4.138 4.350 0.001 0.000 0.267 253 T C 2.012 176.623 174.700 -0.147 0.000 1.036 253 T CA 1.562 63.618 62.100 -0.073 0.000 1.148 253 T CB -0.115 68.714 68.868 -0.065 0.000 0.863 253 T HN 0.110 nan 8.240 nan 0.000 0.436 254 K N 0.410 120.671 120.400 -0.232 0.000 2.057 254 K HA 0.034 4.355 4.320 0.001 0.000 0.207 254 K C 1.983 178.465 176.600 -0.196 0.000 1.049 254 K CA 0.731 56.866 56.287 -0.253 0.000 0.931 254 K CB -0.543 31.605 32.500 -0.587 0.000 0.714 254 K HN 0.084 nan 8.250 nan 0.000 0.440 255 L N 0.324 121.383 121.223 -0.273 0.000 2.046 255 L HA -0.126 4.215 4.340 0.001 0.000 0.208 255 L C 2.321 178.760 176.870 -0.719 0.000 1.077 255 L CA 1.669 56.248 54.840 -0.435 0.000 0.747 255 L CB -1.191 40.546 42.059 -0.535 0.000 0.896 255 L HN 0.182 nan 8.230 nan 0.000 0.432 256 S N -1.019 114.308 115.700 -0.623 0.000 2.368 256 S HA -0.192 4.278 4.470 0.001 0.000 0.225 256 S C 2.160 176.652 174.600 -0.180 0.000 1.030 256 S CA 1.276 59.256 58.200 -0.367 0.000 0.999 256 S CB -0.196 62.957 63.200 -0.079 0.000 0.844 256 S HN 0.465 nan 8.310 nan 0.000 0.459 257 A N 1.176 123.913 122.820 -0.139 0.000 1.902 257 A HA 0.029 4.350 4.320 0.001 0.000 0.217 257 A C 2.133 179.683 177.584 -0.056 0.000 1.181 257 A CA 1.434 53.428 52.037 -0.072 0.000 0.623 257 A CB -0.745 18.223 19.000 -0.053 0.000 0.818 257 A HN 0.622 nan 8.150 nan 0.000 0.443 258 I N 0.126 120.655 120.570 -0.070 0.000 2.226 258 I HA -0.234 3.936 4.170 0.001 0.000 0.245 258 I C 2.764 178.866 176.117 -0.026 0.000 1.100 258 I CA 1.940 63.225 61.300 -0.025 0.000 1.374 258 I CB -0.282 37.723 38.000 0.007 0.000 1.057 258 I HN 0.567 nan 8.210 nan 0.000 0.413 259 T N -2.662 111.856 114.554 -0.060 0.000 3.054 259 T HA 0.204 4.554 4.350 0.001 0.000 0.259 259 T C 1.652 176.357 174.700 0.009 0.000 1.092 259 T CA 0.552 62.651 62.100 -0.002 0.000 1.121 259 T CB 0.366 69.272 68.868 0.063 0.000 0.912 259 T HN 0.511 nan 8.240 nan 0.000 0.489 260 G N 0.804 109.600 108.800 -0.007 0.000 2.162 260 G HA2 -0.223 3.738 3.960 0.001 0.000 0.260 260 G HA3 -0.223 3.738 3.960 0.001 0.000 0.260 260 G C 0.061 174.974 174.900 0.022 0.000 0.976 260 G CA 0.114 45.214 45.100 0.000 0.000 0.655 260 G HN 0.737 nan 8.290 nan 0.000 0.533 261 V N 1.369 121.330 119.914 0.077 0.000 2.383 261 V HA 0.406 4.526 4.120 0.001 0.000 0.275 261 V C 0.490 176.667 176.094 0.138 0.000 1.036 261 V CA -0.533 61.830 62.300 0.104 0.000 0.889 261 V CB 1.610 33.524 31.823 0.151 0.000 0.985 261 V HN 0.398 nan 8.190 nan 0.000 0.459 262 D N 3.943 124.365 120.400 0.038 0.000 2.472 262 D HA -0.043 4.597 4.640 0.001 0.000 0.248 262 D C 0.967 177.253 176.300 -0.023 0.000 1.174 262 D CA 0.407 54.412 54.000 0.009 0.000 0.883 262 D CB 1.631 42.409 40.800 -0.036 0.000 1.149 262 D HN 0.272 nan 8.370 nan 0.000 0.488 263 V N 4.484 124.397 119.914 -0.002 0.000 2.660 263 V HA -0.288 3.833 4.120 0.001 0.000 0.257 263 V C 2.012 177.913 176.094 -0.322 0.000 1.088 263 V CA 1.707 63.925 62.300 -0.136 0.000 1.106 263 V CB -0.281 31.464 31.823 -0.130 0.000 0.686 263 V HN 0.855 nan 8.190 nan 0.000 0.481 264 C N -0.302 118.850 119.300 -0.247 0.000 2.432 264 C HA -0.058 4.403 4.460 0.001 0.000 0.282 264 C C 2.513 177.366 174.990 -0.229 0.000 1.388 264 C CA 1.008 59.870 59.018 -0.259 0.000 1.777 264 C CB -1.098 26.541 27.740 -0.167 0.000 1.882 264 C HN 0.584 nan 8.230 nan 0.000 0.520 265 K N 0.532 120.818 120.400 -0.189 0.000 2.167 265 K HA 0.049 4.370 4.320 0.001 0.000 0.203 265 K C 1.804 178.290 176.600 -0.190 0.000 1.052 265 K CA 0.877 57.065 56.287 -0.165 0.000 0.956 265 K CB -0.115 32.307 32.500 -0.130 0.000 0.735 265 K HN 0.484 nan 8.250 nan 0.000 0.451 266 L N 0.871 121.942 121.223 -0.254 0.000 2.109 266 L HA -0.135 4.206 4.340 0.001 0.000 0.207 266 L C 2.272 178.954 176.870 -0.312 0.000 1.086 266 L CA 1.015 55.691 54.840 -0.272 0.000 0.760 266 L CB -0.509 41.297 42.059 -0.422 0.000 0.910 266 L HN 0.177 nan 8.230 nan 0.000 0.437 267 L N -0.394 120.572 121.223 -0.429 0.000 2.046 267 L HA -0.207 4.134 4.340 0.001 0.000 0.208 267 L C 2.835 179.511 176.870 -0.323 0.000 1.077 267 L CA 0.976 55.485 54.840 -0.551 0.000 0.747 267 L CB -0.535 41.092 42.059 -0.721 0.000 0.896 267 L HN 0.231 nan 8.230 nan 0.000 0.432 268 R N 0.341 120.686 120.500 -0.259 0.000 2.081 268 R HA -0.126 4.215 4.340 0.001 0.000 0.235 268 R C 2.183 178.359 176.300 -0.207 0.000 1.131 268 R CA 2.114 58.078 56.100 -0.227 0.000 0.960 268 R CB -1.054 29.141 30.300 -0.176 0.000 0.856 268 R HN 0.192 nan 8.270 nan 0.000 0.436 269 T N 1.437 115.898 114.554 -0.154 0.000 2.759 269 T HA -0.089 4.262 4.350 0.001 0.000 0.269 269 T C 1.581 176.235 174.700 -0.077 0.000 1.042 269 T CA 1.360 63.413 62.100 -0.080 0.000 1.140 269 T CB -0.144 68.738 68.868 0.024 0.000 0.864 269 T HN 0.061 nan 8.240 nan 0.000 0.455 270 I N 1.113 121.602 120.570 -0.134 0.000 2.315 270 I HA -0.070 4.100 4.170 0.001 0.000 0.248 270 I C 2.295 178.314 176.117 -0.164 0.000 1.117 270 I CA 1.272 62.490 61.300 -0.136 0.000 1.404 270 I CB -1.104 36.667 38.000 -0.381 0.000 1.071 270 I HN 0.353 nan 8.210 nan 0.000 0.419 271 M N -0.352 118.996 119.600 -0.420 0.000 2.086 271 M HA -0.176 4.305 4.480 0.001 0.000 0.261 271 M C 2.381 178.556 176.300 -0.208 0.000 1.067 271 M CA 1.501 56.374 55.300 -0.710 0.000 1.116 271 M CB -0.492 31.508 32.600 -1.001 0.000 1.348 271 M HN 0.007 nan 8.290 nan 0.000 0.407 272 V N 0.339 120.164 119.914 -0.148 0.000 2.223 272 V HA -0.249 3.872 4.120 0.001 0.000 0.244 272 V C 2.386 178.484 176.094 0.006 0.000 1.045 272 V CA 1.591 63.857 62.300 -0.056 0.000 1.000 272 V CB -0.753 31.023 31.823 -0.079 0.000 0.635 272 V HN 0.364 nan 8.190 nan 0.000 0.445 273 K N 0.271 120.639 120.400 -0.054 0.000 2.160 273 K HA -0.190 4.130 4.320 0.001 0.000 0.206 273 K C 2.485 179.176 176.600 0.153 0.000 1.047 273 K CA 1.795 57.968 56.287 -0.191 0.000 0.930 273 K CB -0.796 31.333 32.500 -0.619 0.000 0.720 273 K HN 0.505 nan 8.250 nan 0.000 0.450 274 S N 0.504 116.457 115.700 0.420 0.000 2.368 274 S HA -0.103 4.368 4.470 0.001 0.000 0.225 274 S C 2.029 176.897 174.600 0.447 0.000 1.030 274 S CA 1.290 59.878 58.200 0.647 0.000 0.999 274 S CB -0.058 63.622 63.200 0.800 0.000 0.844 274 S HN 0.354 nan 8.310 nan 0.000 0.459 275 A N 0.086 123.104 122.820 0.330 0.000 1.873 275 A HA 0.121 4.442 4.320 0.001 0.000 0.215 275 A C 1.359 179.063 177.584 0.200 0.000 1.186 275 A CA 1.072 53.260 52.037 0.252 0.000 0.616 275 A CB -0.254 18.864 19.000 0.197 0.000 0.823 275 A HN 0.659 nan 8.150 nan 0.000 0.442 276 Q N -1.602 118.302 119.800 0.173 0.000 2.374 276 Q HA 0.136 4.476 4.340 0.001 0.000 0.250 276 Q C -0.195 175.905 176.000 0.166 0.000 0.918 276 Q CA -0.706 55.195 55.803 0.163 0.000 0.778 276 Q CB 0.590 29.395 28.738 0.112 0.000 1.328 276 Q HN 0.619 nan 8.270 nan 0.000 0.445 277 W N 4.590 125.925 121.300 0.057 0.000 2.355 277 W HA -0.043 4.618 4.660 0.001 0.000 0.309 277 W C 0.636 177.195 176.519 0.066 0.000 1.206 277 W CA 3.329 60.694 57.345 0.034 0.000 1.284 277 W CB 0.096 29.569 29.460 0.021 0.000 1.145 277 W HN 0.915 nan 8.180 nan 0.000 0.502 278 G N -0.548 108.455 108.800 0.340 0.000 2.627 278 G HA2 -0.253 3.708 3.960 0.001 0.000 0.214 278 G HA3 -0.253 3.708 3.960 0.001 0.000 0.214 278 G C 0.413 175.531 174.900 0.363 0.000 1.331 278 G CA 0.251 45.499 45.100 0.247 0.000 0.891 278 G HN 0.426 nan 8.290 nan 0.000 0.539 279 S N -0.516 115.350 115.700 0.277 0.000 2.540 279 S HA 0.337 4.807 4.470 0.001 0.000 0.218 279 S C 0.014 174.867 174.600 0.421 0.000 0.977 279 S CA 0.564 58.956 58.200 0.320 0.000 0.918 279 S CB 0.514 63.816 63.200 0.170 0.000 0.806 279 S HN 0.573 nan 8.310 nan 0.000 0.496 280 D N 4.607 125.218 120.400 0.352 0.000 2.316 280 D HA 0.351 4.991 4.640 0.001 0.000 0.245 280 D C -2.325 174.132 176.300 0.263 0.000 1.171 280 D CA -1.593 52.565 54.000 0.262 0.000 0.856 280 D CB 1.373 42.286 40.800 0.188 0.000 1.090 280 D HN 0.212 nan 8.370 nan 0.000 0.476 281 P HA 0.365 nan 4.420 nan 0.000 0.282 281 P C -0.611 176.621 177.300 -0.114 0.000 1.259 281 P CA -0.710 62.218 63.100 -0.286 0.000 0.826 281 P CB 1.413 32.748 31.700 -0.608 0.000 1.064 282 I N 3.160 123.646 120.570 -0.140 0.000 2.382 282 I HA 0.169 4.340 4.170 0.001 0.000 0.285 282 I C 0.267 176.269 176.117 -0.191 0.000 1.007 282 I CA -0.589 60.488 61.300 -0.372 0.000 1.142 282 I CB 0.687 38.235 38.000 -0.752 0.000 1.289 282 I HN 0.115 nan 8.210 nan 0.000 0.453 283 L N 6.766 127.907 121.223 -0.136 0.000 3.678 283 L HA -0.216 4.125 4.340 0.001 0.000 0.425 283 L C 1.382 178.287 176.870 0.060 0.000 1.240 283 L CA 1.419 56.254 54.840 -0.009 0.000 0.876 283 L CB -1.874 40.180 42.059 -0.008 0.000 1.766 283 L HN 1.063 nan 8.230 nan 0.000 0.917 284 G N -1.799 106.989 108.800 -0.020 0.000 2.212 284 G HA2 -0.332 3.629 3.960 0.001 0.000 0.266 284 G HA3 -0.332 3.629 3.960 0.001 0.000 0.266 284 G C 0.479 175.286 174.900 -0.154 0.000 0.978 284 G CA 0.688 45.759 45.100 -0.049 0.000 0.632 284 G HN 0.580 nan 8.290 nan 0.000 0.537 285 Q N -1.614 118.081 119.800 -0.173 0.000 2.241 285 Q HA 0.696 5.036 4.340 0.001 0.000 0.262 285 Q C -0.353 175.184 176.000 -0.772 0.000 1.014 285 Q CA -0.896 54.729 55.803 -0.296 0.000 0.885 285 Q CB 0.975 29.657 28.738 -0.093 0.000 1.311 285 Q HN 0.344 nan 8.270 nan 0.000 0.461 286 Y N 0.454 120.336 120.300 -0.697 0.000 2.698 286 Y HA 0.255 4.805 4.550 0.001 0.000 0.261 286 Y C -0.384 174.334 175.900 -1.971 0.000 1.104 286 Y CA -0.592 56.578 58.100 -1.551 0.000 1.145 286 Y CB 0.586 38.550 38.460 -0.827 0.000 1.191 286 Y HN 0.500 nan 8.280 nan 0.000 0.564 287 N N -1.056 116.716 118.700 -1.548 0.000 2.504 287 N HA 0.219 4.960 4.740 0.001 0.000 0.268 287 N C -1.120 174.017 175.510 -0.621 0.000 1.184 287 N CA -0.643 51.809 53.050 -0.996 0.000 0.875 287 N CB 0.844 39.060 38.487 -0.452 0.000 1.630 287 N HN -0.069 nan 8.380 nan 0.000 0.486 288 F N 0.395 120.313 119.950 -0.054 0.000 2.518 288 F HA 0.149 4.676 4.527 0.001 0.000 0.359 288 F C 1.247 176.722 175.800 -0.541 0.000 1.118 288 F CA -0.129 57.804 58.000 -0.112 0.000 1.287 288 F CB 0.661 39.781 39.000 0.200 0.000 1.132 288 F HN 0.554 nan 8.300 nan 0.000 0.587 289 E N 2.738 122.358 120.200 -0.968 0.000 2.134 289 E HA 0.150 4.501 4.350 0.001 0.000 0.278 289 E C -0.595 175.734 176.600 -0.451 0.000 0.959 289 E CA -0.574 55.288 56.400 -0.898 0.000 0.783 289 E CB 0.750 29.479 29.700 -1.618 0.000 1.095 289 E HN 0.534 nan 8.360 nan 0.000 0.399 290 D N 3.529 123.799 120.400 -0.217 0.000 2.599 290 D HA 0.041 4.682 4.640 0.001 0.000 0.249 290 D C -0.249 176.005 176.300 -0.077 0.000 1.313 290 D CA -0.058 53.894 54.000 -0.080 0.000 0.815 290 D CB 0.208 40.998 40.800 -0.016 0.000 1.077 290 D HN 0.535 nan 8.370 nan 0.000 0.492 291 E N 0.273 120.404 120.200 -0.115 0.000 2.603 291 E HA 0.137 4.487 4.350 0.001 0.000 0.211 291 E C -0.286 176.275 176.600 -0.065 0.000 0.995 291 E CA -0.403 55.936 56.400 -0.101 0.000 0.990 291 E CB 1.243 30.865 29.700 -0.129 0.000 1.036 291 E HN 0.100 nan 8.360 nan 0.000 0.475 292 L N 2.226 123.434 121.223 -0.025 0.000 2.280 292 L HA 0.233 4.574 4.340 0.001 0.000 0.287 292 L C 0.175 177.090 176.870 0.074 0.000 1.023 292 L CA -0.313 54.554 54.840 0.046 0.000 0.819 292 L CB 1.217 43.340 42.059 0.108 0.000 1.212 292 L HN -0.064 nan 8.230 nan 0.000 0.420 293 T N 2.263 116.859 114.554 0.069 0.000 2.874 293 T HA 0.485 4.835 4.350 0.001 0.000 0.281 293 T C -2.009 172.764 174.700 0.122 0.000 0.994 293 T CA -1.602 60.545 62.100 0.079 0.000 1.015 293 T CB 1.172 70.069 68.868 0.049 0.000 1.028 293 T HN 0.454 nan 8.240 nan 0.000 0.523 294 P HA -0.028 nan 4.420 nan 0.000 0.216 294 P C 1.312 178.711 177.300 0.165 0.000 1.153 294 P CA 0.921 64.106 63.100 0.140 0.000 0.848 294 P CB 0.062 31.823 31.700 0.101 0.000 0.787 295 E N -0.689 119.594 120.200 0.138 0.000 2.058 295 E HA -0.171 4.180 4.350 0.001 0.000 0.194 295 E C 2.238 178.971 176.600 0.221 0.000 0.997 295 E CA 1.614 58.121 56.400 0.179 0.000 0.801 295 E CB -1.253 28.523 29.700 0.126 0.000 0.746 295 E HN 0.092 nan 8.360 nan 0.000 0.450 296 S N -0.502 115.300 115.700 0.170 0.000 2.368 296 S HA -0.120 4.351 4.470 0.001 0.000 0.224 296 S C 1.996 176.738 174.600 0.237 0.000 1.029 296 S CA 1.077 59.378 58.200 0.168 0.000 0.988 296 S CB -0.202 63.075 63.200 0.130 0.000 0.838 296 S HN 0.101 nan 8.310 nan 0.000 0.462 297 V N 1.367 121.444 119.914 0.271 0.000 2.358 297 V HA -0.081 4.040 4.120 0.001 0.000 0.246 297 V C 2.041 178.371 176.094 0.394 0.000 1.047 297 V CA 1.975 64.493 62.300 0.364 0.000 1.035 297 V CB -0.922 31.016 31.823 0.192 0.000 0.658 297 V HN 0.629 nan 8.190 nan 0.000 0.452 298 F N 1.814 121.858 119.950 0.156 0.000 2.126 298 F HA -0.201 4.327 4.527 0.001 0.000 0.299 298 F C 2.103 177.963 175.800 0.101 0.000 1.096 298 F CA 2.079 60.144 58.000 0.108 0.000 1.255 298 F CB -0.724 38.313 39.000 0.062 0.000 0.997 298 F HN 0.226 nan 8.300 nan 0.000 0.479 299 N N -0.423 118.295 118.700 0.031 0.000 2.223 299 N HA -0.194 4.547 4.740 0.001 0.000 0.185 299 N C 1.274 176.726 175.510 -0.097 0.000 1.016 299 N CA 1.064 54.059 53.050 -0.092 0.000 0.863 299 N CB -0.187 38.321 38.487 0.035 0.000 0.983 299 N HN 0.502 nan 8.380 nan 0.000 0.429 300 Q N -0.070 119.733 119.800 0.005 0.000 2.365 300 Q HA 0.093 4.434 4.340 0.001 0.000 0.203 300 Q C 1.098 177.015 176.000 -0.139 0.000 0.929 300 Q CA 0.058 55.817 55.803 -0.074 0.000 0.948 300 Q CB 0.778 29.471 28.738 -0.075 0.000 1.043 300 Q HN 0.236 nan 8.270 nan 0.000 0.505 301 V N -1.465 118.406 119.914 -0.072 0.000 2.922 301 V HA 0.298 4.419 4.120 0.001 0.000 0.242 301 V C 0.853 176.872 176.094 -0.126 0.000 1.094 301 V CA 0.966 63.236 62.300 -0.050 0.000 1.106 301 V CB 1.016 32.866 31.823 0.045 0.000 0.799 301 V HN 0.362 nan 8.190 nan 0.000 0.474 302 G N 0.000 108.665 108.800 -0.225 0.000 5.446 302 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 302 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 302 G CA 0.000 44.971 45.100 -0.215 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925