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 3e03_1_C DATA FIRST_RESID 3 DATA SEQUENCE LTLSGKTLFI TGASRGIGLA IALRAARDGA NVAIAAKSAV ANPKLPGTIH DATA SEQUENCE SAAAAVNAAG GQGLALKCDI REEDQVRAAV AATVDTFGGI DILVNNASAI DATA SEQUENCE WLRGTLDTPX KRFDLXQQVN ARGSFVCAQA CLPHLLQAPN PHILTLAPPP DATA SEQUENCE SLNPAWWGAH TGYTLAKXGX SLVTLGLAAE FGPQGVAINA LWPRTVIATD DATA SEQUENCE AINXLPGVDA AACRRPEIXA DAAHAVLTRE AAGFHGQFLI DDEVLAQAGI DATA SEQUENCE TDLSGYAVDP QRALLPDLFL EE 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.894 176.870 0.041 0.000 1.165 3 L CA 0.000 54.851 54.840 0.018 0.000 0.813 3 L CB 0.000 42.065 42.059 0.010 0.000 0.961 4 T N 1.441 116.005 114.554 0.017 0.000 2.906 4 T HA 0.772 5.123 4.350 0.000 0.000 0.295 4 T C 0.428 175.124 174.700 -0.007 0.000 1.061 4 T CA -0.108 62.021 62.100 0.049 0.000 1.000 4 T CB 1.549 70.445 68.868 0.047 0.000 1.103 4 T HN 0.797 nan 8.240 nan 0.000 0.486 5 L N 2.622 123.853 121.223 0.014 0.000 2.685 5 L HA 0.316 4.656 4.340 0.000 0.000 0.233 5 L C 1.290 178.149 176.870 -0.017 0.000 1.173 5 L CA -0.258 54.565 54.840 -0.028 0.000 0.961 5 L CB 0.187 42.224 42.059 -0.037 0.000 1.217 5 L HN 0.576 nan 8.230 nan 0.000 0.478 6 S N 0.493 116.192 115.700 -0.001 0.000 2.575 6 S HA 0.187 4.657 4.470 0.000 0.000 0.295 6 S C 1.466 176.054 174.600 -0.020 0.000 1.267 6 S CA 0.910 59.106 58.200 -0.008 0.000 1.074 6 S CB 0.257 63.459 63.200 0.004 0.000 0.829 6 S HN 0.726 nan 8.310 nan 0.000 0.497 7 G N 4.274 113.052 108.800 -0.036 0.000 2.212 7 G HA2 -0.225 3.736 3.960 0.000 0.000 0.266 7 G HA3 -0.225 3.736 3.960 0.000 0.000 0.266 7 G C 0.092 174.956 174.900 -0.060 0.000 0.978 7 G CA 0.394 45.470 45.100 -0.039 0.000 0.632 7 G HN 0.667 nan 8.290 nan 0.000 0.537 8 K N 1.065 121.425 120.400 -0.067 0.000 2.237 8 K HA 0.484 4.804 4.320 0.000 0.000 0.270 8 K C 0.055 176.575 176.600 -0.134 0.000 1.015 8 K CA 0.173 56.418 56.287 -0.070 0.000 0.949 8 K CB 0.886 33.353 32.500 -0.055 0.000 0.976 8 K HN 0.145 nan 8.250 nan 0.000 0.472 9 T N 3.389 117.873 114.554 -0.116 0.000 2.772 9 T HA 0.390 4.740 4.350 0.000 0.000 0.288 9 T C -0.244 174.417 174.700 -0.065 0.000 0.994 9 T CA -0.678 61.318 62.100 -0.173 0.000 0.951 9 T CB 0.421 69.221 68.868 -0.114 0.000 0.933 9 T HN 0.124 nan 8.240 nan 0.000 0.447 10 L N 3.444 124.620 121.223 -0.079 0.000 2.309 10 L HA 0.575 4.915 4.340 0.000 0.000 0.282 10 L C -0.487 176.426 176.870 0.072 0.000 1.036 10 L CA -0.598 54.243 54.840 0.002 0.000 0.806 10 L CB 0.861 42.901 42.059 -0.032 0.000 1.220 10 L HN 0.601 nan 8.230 nan 0.000 0.429 11 F N 4.717 124.655 119.950 -0.021 0.000 2.375 11 F HA 0.655 5.182 4.527 0.000 0.000 0.361 11 F C -0.505 175.292 175.800 -0.004 0.000 1.117 11 F CA -0.459 57.540 58.000 -0.002 0.000 1.037 11 F CB 0.598 39.601 39.000 0.004 0.000 1.192 11 F HN 0.247 nan 8.300 nan 0.000 0.452 12 I N 5.684 126.135 120.570 -0.197 0.000 2.410 12 I HA 0.239 4.409 4.170 0.000 0.000 0.286 12 I C -0.124 175.890 176.117 -0.171 0.000 1.009 12 I CA -0.798 60.448 61.300 -0.090 0.000 1.111 12 I CB 2.043 40.001 38.000 -0.070 0.000 1.262 12 I HN 0.559 nan 8.210 nan 0.000 0.443 13 T N 1.460 115.997 114.554 -0.028 0.000 2.907 13 T HA 0.442 4.792 4.350 0.000 0.000 0.298 13 T C 1.114 175.801 174.700 -0.020 0.000 1.017 13 T CA 0.197 62.286 62.100 -0.018 0.000 1.118 13 T CB 1.454 70.377 68.868 0.091 0.000 0.948 13 T HN 1.079 nan 8.240 nan 0.000 0.531 14 G N 1.440 110.220 108.800 -0.033 0.000 2.198 14 G HA2 -0.082 3.878 3.960 0.000 0.000 0.260 14 G HA3 -0.082 3.878 3.960 0.000 0.000 0.260 14 G C 0.603 175.483 174.900 -0.032 0.000 1.025 14 G CA -0.026 45.061 45.100 -0.020 0.000 0.769 14 G HN 1.610 nan 8.290 nan 0.000 0.507 15 A N 0.143 122.928 122.820 -0.059 0.000 2.411 15 A HA 0.595 4.915 4.320 0.000 0.000 0.251 15 A C 2.122 179.674 177.584 -0.054 0.000 1.317 15 A CA 1.408 53.412 52.037 -0.056 0.000 0.904 15 A CB -0.344 18.612 19.000 -0.073 0.000 0.993 15 A HN 1.528 nan 8.150 nan 0.000 0.504 16 S N 0.309 115.978 115.700 -0.051 0.000 2.481 16 S HA 0.040 4.510 4.470 0.000 0.000 0.231 16 S C 0.911 175.494 174.600 -0.027 0.000 0.996 16 S CA 0.444 58.617 58.200 -0.044 0.000 0.942 16 S CB -0.238 62.935 63.200 -0.045 0.000 0.768 16 S HN 0.835 nan 8.310 nan 0.000 0.520 17 R N -1.564 118.922 120.500 -0.023 0.000 2.756 17 R HA 0.586 4.927 4.340 0.000 0.000 0.273 17 R C 0.602 176.893 176.300 -0.016 0.000 1.030 17 R CA -0.578 55.512 56.100 -0.017 0.000 0.887 17 R CB -0.247 30.046 30.300 -0.013 0.000 1.274 17 R HN 0.432 nan 8.270 nan 0.000 0.461 18 G N 0.867 109.657 108.800 -0.016 0.000 2.566 18 G HA2 -0.344 3.616 3.960 0.000 0.000 0.280 18 G HA3 -0.344 3.616 3.960 0.000 0.000 0.280 18 G C 0.763 175.651 174.900 -0.020 0.000 1.225 18 G CA 0.439 45.528 45.100 -0.019 0.000 0.966 18 G HN 0.630 nan 8.290 nan 0.000 0.560 19 I N 1.667 122.223 120.570 -0.023 0.000 2.226 19 I HA -0.080 4.090 4.170 0.000 0.000 0.245 19 I C 3.112 179.220 176.117 -0.015 0.000 1.100 19 I CA 1.953 63.238 61.300 -0.025 0.000 1.374 19 I CB -0.794 37.186 38.000 -0.033 0.000 1.057 19 I HN 0.665 nan 8.210 nan 0.000 0.413 20 G N 1.101 109.894 108.800 -0.011 0.000 2.446 20 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 20 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 20 G C 1.641 176.528 174.900 -0.021 0.000 1.168 20 G CA 0.730 45.822 45.100 -0.013 0.000 0.771 20 G HN 0.254 nan 8.290 nan 0.000 0.551 21 L N 1.483 122.693 121.223 -0.022 0.000 2.012 21 L HA 0.067 4.407 4.340 0.000 0.000 0.210 21 L C 3.082 179.943 176.870 -0.016 0.000 1.073 21 L CA 2.289 57.116 54.840 -0.022 0.000 0.748 21 L CB -0.829 41.218 42.059 -0.020 0.000 0.891 21 L HN 0.251 nan 8.230 nan 0.000 0.431 22 A N -0.378 122.435 122.820 -0.013 0.000 1.902 22 A HA -0.195 4.125 4.320 0.000 0.000 0.217 22 A C 2.283 179.864 177.584 -0.004 0.000 1.181 22 A CA 2.132 54.165 52.037 -0.007 0.000 0.623 22 A CB -0.880 18.116 19.000 -0.007 0.000 0.818 22 A HN 0.528 nan 8.150 nan 0.000 0.443 23 I N -0.291 120.276 120.570 -0.005 0.000 2.179 23 I HA -0.293 3.877 4.170 0.000 0.000 0.242 23 I C 3.021 179.138 176.117 -0.001 0.000 1.088 23 I CA 1.044 62.345 61.300 0.003 0.000 1.357 23 I CB -0.452 37.549 38.000 0.001 0.000 1.051 23 I HN 0.365 nan 8.210 nan 0.000 0.409 24 A N 1.103 123.914 122.820 -0.014 0.000 1.892 24 A HA -0.214 4.106 4.320 0.000 0.000 0.218 24 A C 2.294 179.868 177.584 -0.017 0.000 1.188 24 A CA 1.764 53.786 52.037 -0.024 0.000 0.631 24 A CB -0.973 18.006 19.000 -0.035 0.000 0.822 24 A HN 0.426 nan 8.150 nan 0.000 0.447 25 L N -1.701 119.515 121.223 -0.012 0.000 2.109 25 L HA -0.098 4.242 4.340 0.000 0.000 0.207 25 L C 2.713 179.578 176.870 -0.009 0.000 1.086 25 L CA 1.370 56.203 54.840 -0.011 0.000 0.760 25 L CB -0.442 41.611 42.059 -0.010 0.000 0.910 25 L HN 0.370 nan 8.230 nan 0.000 0.437 26 R N 1.090 121.588 120.500 -0.003 0.000 2.081 26 R HA -0.115 4.225 4.340 0.000 0.000 0.235 26 R C 2.196 178.508 176.300 0.021 0.000 1.131 26 R CA 1.758 57.852 56.100 -0.009 0.000 0.960 26 R CB -0.595 29.705 30.300 0.000 0.000 0.856 26 R HN 0.289 nan 8.270 nan 0.000 0.436 27 A N 0.222 123.070 122.820 0.045 0.000 1.898 27 A HA 0.038 4.358 4.320 0.000 0.000 0.216 27 A C 2.380 179.973 177.584 0.014 0.000 1.181 27 A CA 1.571 53.643 52.037 0.058 0.000 0.620 27 A CB -1.056 17.953 19.000 0.015 0.000 0.819 27 A HN 0.470 nan 8.150 nan 0.000 0.442 28 A N -0.071 122.744 122.820 -0.009 0.000 1.948 28 A HA -0.238 4.082 4.320 0.000 0.000 0.220 28 A C 2.215 179.792 177.584 -0.011 0.000 1.177 28 A CA 1.973 53.999 52.037 -0.018 0.000 0.636 28 A CB -0.537 18.453 19.000 -0.017 0.000 0.815 28 A HN 0.564 nan 8.150 nan 0.000 0.449 29 R N -0.487 120.007 120.500 -0.011 0.000 2.127 29 R HA -0.175 4.165 4.340 0.000 0.000 0.238 29 R C 0.816 177.112 176.300 -0.008 0.000 1.134 29 R CA 1.787 57.877 56.100 -0.016 0.000 0.975 29 R CB -0.263 30.016 30.300 -0.035 0.000 0.865 29 R HN 0.421 nan 8.270 nan 0.000 0.447 30 D N -1.260 119.146 120.400 0.010 0.000 2.347 30 D HA 0.083 4.723 4.640 0.000 0.000 0.215 30 D C 0.816 177.123 176.300 0.011 0.000 0.976 30 D CA 1.210 55.227 54.000 0.029 0.000 0.884 30 D CB 0.549 41.399 40.800 0.084 0.000 0.915 30 D HN 0.504 nan 8.370 nan 0.000 0.526 31 G N -0.227 108.571 108.800 -0.003 0.000 2.130 31 G HA2 -0.122 3.838 3.960 0.000 0.000 0.216 31 G HA3 -0.122 3.838 3.960 0.000 0.000 0.216 31 G C 0.426 175.302 174.900 -0.040 0.000 0.999 31 G CA 0.052 45.144 45.100 -0.014 0.000 0.686 31 G HN 0.560 nan 8.290 nan 0.000 0.515 32 A N -0.080 122.708 122.820 -0.052 0.000 2.351 32 A HA 0.631 4.951 4.320 0.000 0.000 0.257 32 A C 0.522 177.999 177.584 -0.179 0.000 1.087 32 A CA -0.294 51.682 52.037 -0.103 0.000 0.798 32 A CB 0.332 19.282 19.000 -0.083 0.000 1.033 32 A HN 0.387 nan 8.150 nan 0.000 0.488 33 N N 0.358 118.856 118.700 -0.336 0.000 2.488 33 N HA 0.412 5.152 4.740 0.000 0.000 0.274 33 N C -1.090 174.123 175.510 -0.495 0.000 1.111 33 N CA -0.042 52.605 53.050 -0.671 0.000 0.974 33 N CB 1.535 39.109 38.487 -1.520 0.000 1.089 33 N HN 0.286 nan 8.380 nan 0.000 0.465 34 V N 0.900 120.618 119.914 -0.326 0.000 2.525 34 V HA 0.505 4.625 4.120 0.000 0.000 0.299 34 V C -0.112 175.960 176.094 -0.036 0.000 1.034 34 V CA -1.140 61.070 62.300 -0.150 0.000 0.863 34 V CB 1.462 33.231 31.823 -0.091 0.000 0.999 34 V HN 0.738 nan 8.190 nan 0.000 0.423 35 A N 6.464 129.270 122.820 -0.023 0.000 2.269 35 A HA 0.716 5.036 4.320 0.000 0.000 0.302 35 A C -0.244 177.186 177.584 -0.258 0.000 1.266 35 A CA -0.371 51.641 52.037 -0.043 0.000 0.894 35 A CB 0.039 19.061 19.000 0.036 0.000 1.147 35 A HN 0.654 nan 8.150 nan 0.000 0.537 36 I N 3.025 123.476 120.570 -0.199 0.000 2.281 36 I HA 0.282 4.452 4.170 0.000 0.000 0.293 36 I C 0.684 176.632 176.117 -0.281 0.000 1.085 36 I CA 0.157 61.325 61.300 -0.221 0.000 1.257 36 I CB 0.449 38.367 38.000 -0.137 0.000 1.430 36 I HN 0.659 nan 8.210 nan 0.000 0.489 37 A N 6.284 128.868 122.820 -0.393 0.000 2.322 37 A HA 0.823 5.143 4.320 0.000 0.000 0.327 37 A C 0.091 177.577 177.584 -0.163 0.000 1.394 37 A CA -0.283 51.553 52.037 -0.335 0.000 0.921 37 A CB 0.452 19.101 19.000 -0.585 0.000 1.153 37 A HN 0.815 nan 8.150 nan 0.000 0.523 38 A N 2.370 125.122 122.820 -0.113 0.000 2.609 38 A HA 0.665 4.985 4.320 0.000 0.000 0.291 38 A C 0.542 178.093 177.584 -0.054 0.000 1.096 38 A CA -0.236 51.759 52.037 -0.070 0.000 0.684 38 A CB 0.875 19.829 19.000 -0.077 0.000 1.282 38 A HN 0.792 nan 8.150 nan 0.000 0.412 39 K N -0.188 120.194 120.400 -0.030 0.000 2.186 39 K HA 0.145 4.465 4.320 0.000 0.000 0.202 39 K C 0.251 176.838 176.600 -0.022 0.000 1.052 39 K CA 1.275 57.551 56.287 -0.017 0.000 0.965 39 K CB 0.021 32.520 32.500 -0.001 0.000 0.746 39 K HN 0.280 nan 8.250 nan 0.000 0.457 40 S N 0.867 116.550 115.700 -0.029 0.000 2.448 40 S HA 0.366 4.836 4.470 0.000 0.000 0.279 40 S C 0.433 175.013 174.600 -0.033 0.000 1.195 40 S CA -0.436 57.752 58.200 -0.019 0.000 1.051 40 S CB 1.496 64.688 63.200 -0.013 0.000 0.948 40 S HN 0.435 nan 8.310 nan 0.000 0.493 41 A N 3.444 126.266 122.820 0.002 0.000 2.085 41 A HA 0.408 4.728 4.320 0.000 0.000 0.208 41 A C 0.782 178.446 177.584 0.133 0.000 1.191 41 A CA 0.202 52.272 52.037 0.053 0.000 0.799 41 A CB 0.142 19.198 19.000 0.092 0.000 0.877 41 A HN 0.807 nan 8.150 nan 0.000 0.473 42 V N -3.619 116.338 119.914 0.073 0.000 2.823 42 V HA 0.880 5.000 4.120 0.000 0.000 0.312 42 V C -0.072 176.044 176.094 0.037 0.000 1.072 42 V CA -0.905 61.431 62.300 0.061 0.000 0.937 42 V CB 1.031 32.880 31.823 0.043 0.000 1.013 42 V HN 0.630 nan 8.190 nan 0.000 0.430 43 A N 3.554 126.393 122.820 0.032 0.000 2.322 43 A HA 0.735 5.055 4.320 0.000 0.000 0.269 43 A C 0.146 177.739 177.584 0.015 0.000 1.094 43 A CA -0.289 51.760 52.037 0.021 0.000 0.807 43 A CB 0.159 19.171 19.000 0.019 0.000 1.047 43 A HN 1.366 nan 8.150 nan 0.000 0.487 44 N N 1.374 120.080 118.700 0.011 0.000 2.321 44 N HA 0.423 5.163 4.740 0.000 0.000 0.290 44 N C -2.607 172.907 175.510 0.006 0.000 1.212 44 N CA -1.700 51.355 53.050 0.009 0.000 0.767 44 N CB 1.424 39.916 38.487 0.009 0.000 1.494 44 N HN 0.215 nan 8.380 nan 0.000 0.479 45 P HA -0.066 nan 4.420 nan 0.000 0.220 45 P C 1.192 178.494 177.300 0.003 0.000 1.148 45 P CA 1.813 64.915 63.100 0.004 0.000 0.803 45 P CB 0.098 31.800 31.700 0.003 0.000 0.782 46 K N -0.079 120.323 120.400 0.004 0.000 2.076 46 K HA 0.027 4.347 4.320 0.000 0.000 0.204 46 K C 1.321 177.922 176.600 0.002 0.000 1.051 46 K CA 1.135 57.424 56.287 0.003 0.000 0.949 46 K CB -0.804 31.699 32.500 0.005 0.000 0.726 46 K HN 0.154 nan 8.250 nan 0.000 0.443 47 L N 1.304 122.529 121.223 0.003 0.000 2.480 47 L HA 0.403 4.743 4.340 0.000 0.000 0.253 47 L C -3.058 173.812 176.870 0.001 0.000 1.324 47 L CA -2.677 52.163 54.840 0.001 0.000 0.916 47 L CB 1.515 43.576 42.059 0.002 0.000 1.160 47 L HN -0.053 nan 8.230 nan 0.000 0.503 48 P HA 0.538 nan 4.420 nan 0.000 0.269 48 P C -0.261 177.039 177.300 -0.001 0.000 1.217 48 P CA 0.296 63.397 63.100 0.001 0.000 0.783 48 P CB 0.676 32.377 31.700 0.001 0.000 0.898 49 G N -0.466 108.335 108.800 0.002 0.000 2.906 49 G HA2 0.310 4.270 3.960 0.000 0.000 0.686 49 G HA3 0.310 4.270 3.960 0.000 0.000 0.686 49 G C -0.609 174.289 174.900 -0.004 0.000 1.170 49 G CA -0.335 44.764 45.100 -0.002 0.000 0.775 49 G HN 0.793 nan 8.290 nan 0.000 0.630 50 T N -0.578 113.973 114.554 -0.005 0.000 2.838 50 T HA 0.732 5.082 4.350 0.000 0.000 0.292 50 T C 2.037 176.694 174.700 -0.071 0.000 1.113 50 T CA -0.177 61.910 62.100 -0.022 0.000 1.008 50 T CB 1.422 70.306 68.868 0.027 0.000 1.259 50 T HN 1.794 nan 8.240 nan 0.000 0.520 51 I N -1.130 119.341 120.570 -0.165 0.000 2.335 51 I HA -0.141 4.029 4.170 0.000 0.000 0.251 51 I C 2.141 178.109 176.117 -0.248 0.000 1.129 51 I CA 1.258 62.408 61.300 -0.249 0.000 1.402 51 I CB -0.809 36.978 38.000 -0.354 0.000 1.069 51 I HN 0.565 nan 8.210 nan 0.000 0.424 52 H N 1.779 120.842 119.070 -0.011 0.000 2.372 52 H HA -0.029 4.527 4.556 0.000 0.000 0.301 52 H C 2.806 178.130 175.328 -0.006 0.000 1.065 52 H CA 1.816 57.860 56.048 -0.007 0.000 1.364 52 H CB -0.330 29.429 29.762 -0.006 0.000 1.406 52 H HN 0.563 nan 8.280 nan 0.000 0.521 53 S N 0.940 116.696 115.700 0.094 0.000 2.383 53 S HA -0.053 4.417 4.470 0.000 0.000 0.227 53 S C 2.438 177.051 174.600 0.022 0.000 1.026 53 S CA 0.833 59.062 58.200 0.049 0.000 0.981 53 S CB -0.389 62.830 63.200 0.033 0.000 0.818 53 S HN 0.413 nan 8.310 nan 0.000 0.472 54 A N 2.319 125.139 122.820 0.000 0.000 1.873 54 A HA 0.341 4.661 4.320 0.000 0.000 0.215 54 A C 2.571 180.151 177.584 -0.007 0.000 1.186 54 A CA 1.702 53.730 52.037 -0.015 0.000 0.616 54 A CB -1.534 17.442 19.000 -0.039 0.000 0.823 54 A HN 0.847 nan 8.150 nan 0.000 0.442 55 A N -0.062 122.758 122.820 -0.001 0.000 1.908 55 A HA 0.117 4.438 4.320 0.000 0.000 0.218 55 A C 2.500 180.106 177.584 0.036 0.000 1.181 55 A CA 2.221 54.271 52.037 0.022 0.000 0.627 55 A CB -1.026 17.998 19.000 0.040 0.000 0.818 55 A HN 1.073 nan 8.150 nan 0.000 0.445 56 A N -0.184 122.661 122.820 0.042 0.000 1.902 56 A HA 0.153 4.473 4.320 0.000 0.000 0.217 56 A C 2.511 180.108 177.584 0.022 0.000 1.181 56 A CA 2.122 54.180 52.037 0.036 0.000 0.623 56 A CB -1.019 18.004 19.000 0.038 0.000 0.818 56 A HN 1.079 nan 8.150 nan 0.000 0.443 57 A N -0.552 122.277 122.820 0.015 0.000 1.902 57 A HA -0.004 4.316 4.320 0.000 0.000 0.217 57 A C 2.231 179.817 177.584 0.004 0.000 1.181 57 A CA 1.760 53.801 52.037 0.007 0.000 0.623 57 A CB -0.981 18.020 19.000 0.002 0.000 0.818 57 A HN 0.386 nan 8.150 nan 0.000 0.443 58 V N 1.145 121.061 119.914 0.003 0.000 2.287 58 V HA -0.314 3.806 4.120 0.000 0.000 0.248 58 V C 2.367 178.465 176.094 0.007 0.000 1.053 58 V CA 2.279 64.579 62.300 0.000 0.000 1.027 58 V CB -0.993 30.829 31.823 -0.003 0.000 0.646 58 V HN 0.576 nan 8.190 nan 0.000 0.447 59 N N 0.615 119.326 118.700 0.019 0.000 2.069 59 N HA -0.145 4.595 4.740 0.000 0.000 0.191 59 N C 1.899 177.417 175.510 0.014 0.000 1.031 59 N CA 1.802 54.866 53.050 0.023 0.000 0.852 59 N CB -0.659 37.847 38.487 0.031 0.000 1.018 59 N HN 0.498 nan 8.380 nan 0.000 0.423 60 A N 0.782 123.609 122.820 0.011 0.000 1.978 60 A HA 0.023 4.343 4.320 0.000 0.000 0.220 60 A C 2.218 179.803 177.584 0.002 0.000 1.170 60 A CA 1.883 53.923 52.037 0.006 0.000 0.636 60 A CB -0.627 18.376 19.000 0.005 0.000 0.810 60 A HN 0.341 nan 8.150 nan 0.000 0.448 61 A N -2.291 120.529 122.820 -0.000 0.000 2.169 61 A HA 0.407 4.728 4.320 0.000 0.000 0.212 61 A C 1.726 179.307 177.584 -0.005 0.000 1.153 61 A CA 1.390 53.424 52.037 -0.005 0.000 0.756 61 A CB -0.543 18.452 19.000 -0.008 0.000 0.813 61 A HN 1.819 nan 8.150 nan 0.000 0.471 62 G N -2.828 105.971 108.800 -0.001 0.000 2.183 62 G HA2 0.119 4.079 3.960 0.000 0.000 0.168 62 G HA3 0.119 4.079 3.960 0.000 0.000 0.168 62 G C 0.554 175.453 174.900 -0.002 0.000 1.008 62 G CA 0.064 45.164 45.100 -0.001 0.000 0.677 62 G HN 1.243 nan 8.290 nan 0.000 0.498 63 G N -0.882 107.915 108.800 -0.004 0.000 2.753 63 G HA2 0.624 4.585 3.960 0.000 0.000 0.285 63 G HA3 0.624 4.585 3.960 0.000 0.000 0.285 63 G C -0.712 174.193 174.900 0.007 0.000 1.344 63 G CA -0.551 44.541 45.100 -0.014 0.000 1.050 63 G HN 0.276 nan 8.290 nan 0.000 0.532 64 Q N -0.461 119.338 119.800 -0.003 0.000 2.381 64 Q HA 0.538 4.878 4.340 0.000 0.000 0.263 64 Q C 0.195 176.264 176.000 0.116 0.000 1.030 64 Q CA -0.311 55.542 55.803 0.084 0.000 0.772 64 Q CB 1.625 30.462 28.738 0.166 0.000 1.232 64 Q HN 0.691 nan 8.270 nan 0.000 0.476 65 G N 1.361 110.236 108.800 0.125 0.000 2.400 65 G HA2 0.567 4.527 3.960 0.000 0.000 0.301 65 G HA3 0.567 4.527 3.960 0.000 0.000 0.301 65 G C -1.364 173.648 174.900 0.188 0.000 1.154 65 G CA -0.385 44.786 45.100 0.119 0.000 0.852 65 G HN 0.447 nan 8.290 nan 0.000 0.511 66 L N 2.235 123.565 121.223 0.178 0.000 2.406 66 L HA 0.720 5.060 4.340 0.000 0.000 0.270 66 L C 0.263 177.149 176.870 0.026 0.000 0.982 66 L CA -0.877 54.039 54.840 0.126 0.000 0.843 66 L CB 1.345 43.522 42.059 0.197 0.000 1.225 66 L HN 0.669 nan 8.230 nan 0.000 0.412 67 A N 6.522 129.342 122.820 -0.001 0.000 2.347 67 A HA 0.647 4.967 4.320 0.000 0.000 0.287 67 A C -0.791 176.734 177.584 -0.097 0.000 1.199 67 A CA -0.155 51.823 52.037 -0.099 0.000 0.851 67 A CB -0.202 18.697 19.000 -0.168 0.000 1.118 67 A HN 0.716 nan 8.150 nan 0.000 0.525 68 L N 3.084 124.232 121.223 -0.125 0.000 2.342 68 L HA 0.363 4.703 4.340 0.000 0.000 0.276 68 L C 0.293 177.108 176.870 -0.091 0.000 0.997 68 L CA -0.533 54.258 54.840 -0.082 0.000 0.838 68 L CB 1.769 43.791 42.059 -0.061 0.000 1.224 68 L HN 0.761 nan 8.230 nan 0.000 0.416 69 K N 3.029 123.392 120.400 -0.062 0.000 2.336 69 K HA 0.246 4.567 4.320 0.000 0.000 0.290 69 K C -0.978 175.616 176.600 -0.009 0.000 1.067 69 K CA -0.006 56.255 56.287 -0.044 0.000 0.962 69 K CB 0.419 32.910 32.500 -0.015 0.000 1.008 69 K HN 0.608 nan 8.250 nan 0.000 0.467 70 C N 5.379 124.673 119.300 -0.011 0.000 2.679 70 C HA 0.251 4.711 4.460 0.000 0.000 0.354 70 C C -1.315 173.690 174.990 0.025 0.000 1.067 70 C CA -0.975 58.057 59.018 0.025 0.000 1.317 70 C CB 0.571 28.339 27.740 0.048 0.000 1.843 70 C HN 0.892 nan 8.230 nan 0.000 0.459 71 D N 4.383 124.803 120.400 0.033 0.000 2.365 71 D HA 0.202 4.842 4.640 0.000 0.000 0.237 71 D C 1.326 177.656 176.300 0.051 0.000 1.190 71 D CA -0.443 53.577 54.000 0.034 0.000 0.867 71 D CB 0.757 41.574 40.800 0.028 0.000 1.050 71 D HN 0.712 nan 8.370 nan 0.000 0.491 72 I N 1.237 121.843 120.570 0.060 0.000 3.334 72 I HA -0.040 4.130 4.170 0.000 0.000 0.282 72 I C 1.468 177.625 176.117 0.067 0.000 1.313 72 I CA 0.219 61.566 61.300 0.079 0.000 1.396 72 I CB 0.029 38.087 38.000 0.097 0.000 1.054 72 I HN 0.099 nan 8.210 nan 0.000 0.495 73 R N 1.288 121.820 120.500 0.053 0.000 2.235 73 R HA 0.088 4.428 4.340 0.000 0.000 0.213 73 R C 0.026 176.354 176.300 0.046 0.000 1.059 73 R CA 0.578 56.706 56.100 0.046 0.000 0.997 73 R CB -0.049 30.272 30.300 0.036 0.000 0.884 73 R HN 0.443 nan 8.270 nan 0.000 0.462 74 E N 0.887 121.115 120.200 0.048 0.000 2.073 74 E HA 0.009 4.359 4.350 0.000 0.000 0.269 74 E C -0.029 176.601 176.600 0.049 0.000 0.917 74 E CA -0.100 56.326 56.400 0.044 0.000 0.757 74 E CB 1.645 31.367 29.700 0.038 0.000 1.111 74 E HN 0.183 nan 8.360 nan 0.000 0.410 75 E N 2.897 123.126 120.200 0.048 0.000 2.097 75 E HA -0.256 4.094 4.350 0.000 0.000 0.196 75 E C 0.326 176.949 176.600 0.039 0.000 1.000 75 E CA 1.479 57.907 56.400 0.047 0.000 0.804 75 E CB 0.373 30.101 29.700 0.048 0.000 0.740 75 E HN 0.332 nan 8.360 nan 0.000 0.454 76 D N 0.280 120.701 120.400 0.036 0.000 2.123 76 D HA -0.177 4.463 4.640 0.000 0.000 0.196 76 D C 2.041 178.364 176.300 0.037 0.000 0.992 76 D CA 1.096 55.114 54.000 0.032 0.000 0.833 76 D CB -0.260 40.556 40.800 0.028 0.000 0.954 76 D HN 0.379 nan 8.370 nan 0.000 0.455 77 Q N 0.041 119.868 119.800 0.044 0.000 2.123 77 Q HA -0.056 4.284 4.340 0.000 0.000 0.199 77 Q C 2.393 178.441 176.000 0.079 0.000 0.966 77 Q CA 0.608 56.444 55.803 0.055 0.000 0.845 77 Q CB 0.137 28.907 28.738 0.052 0.000 0.907 77 Q HN 0.155 nan 8.270 nan 0.000 0.439 78 V N 1.149 121.110 119.914 0.080 0.000 2.295 78 V HA -0.283 3.837 4.120 0.000 0.000 0.246 78 V C 2.179 178.299 176.094 0.044 0.000 1.049 78 V CA 1.905 64.261 62.300 0.094 0.000 1.024 78 V CB -0.490 31.369 31.823 0.061 0.000 0.648 78 V HN 0.305 nan 8.190 nan 0.000 0.447 79 R N 0.243 120.756 120.500 0.021 0.000 2.081 79 R HA -0.121 4.219 4.340 0.000 0.000 0.235 79 R C 2.442 178.756 176.300 0.023 0.000 1.131 79 R CA 1.477 57.580 56.100 0.005 0.000 0.960 79 R CB -0.664 29.641 30.300 0.008 0.000 0.856 79 R HN 0.536 nan 8.270 nan 0.000 0.436 80 A N 1.450 124.294 122.820 0.040 0.000 1.877 80 A HA -0.133 4.187 4.320 0.000 0.000 0.216 80 A C 2.417 180.042 177.584 0.068 0.000 1.186 80 A CA 1.744 53.807 52.037 0.044 0.000 0.620 80 A CB -0.749 18.276 19.000 0.042 0.000 0.822 80 A HN 0.400 nan 8.150 nan 0.000 0.443 81 A N -0.672 122.220 122.820 0.120 0.000 1.902 81 A HA -0.009 4.311 4.320 0.000 0.000 0.217 81 A C 2.245 179.991 177.584 0.269 0.000 1.181 81 A CA 1.841 54.012 52.037 0.223 0.000 0.623 81 A CB -0.938 18.272 19.000 0.351 0.000 0.818 81 A HN 0.397 nan 8.150 nan 0.000 0.443 82 V N -0.195 119.780 119.914 0.102 0.000 2.358 82 V HA -0.233 3.887 4.120 0.000 0.000 0.246 82 V C 3.064 179.124 176.094 -0.058 0.000 1.047 82 V CA 1.886 64.138 62.300 -0.080 0.000 1.035 82 V CB -1.215 30.463 31.823 -0.242 0.000 0.658 82 V HN 0.622 nan 8.190 nan 0.000 0.452 83 A N 0.068 122.874 122.820 -0.023 0.000 1.908 83 A HA -0.166 4.154 4.320 0.000 0.000 0.218 83 A C 2.428 179.992 177.584 -0.032 0.000 1.181 83 A CA 2.242 54.261 52.037 -0.031 0.000 0.627 83 A CB -0.831 18.171 19.000 0.002 0.000 0.818 83 A HN 0.580 nan 8.150 nan 0.000 0.445 84 A N -1.117 121.705 122.820 0.004 0.000 1.902 84 A HA -0.079 4.242 4.320 0.000 0.000 0.217 84 A C 2.302 179.871 177.584 -0.026 0.000 1.181 84 A CA 2.290 54.321 52.037 -0.010 0.000 0.623 84 A CB -1.251 17.756 19.000 0.013 0.000 0.818 84 A HN 0.442 nan 8.150 nan 0.000 0.443 85 T N -0.343 114.240 114.554 0.049 0.000 2.708 85 T HA -0.118 4.232 4.350 0.000 0.000 0.266 85 T C 1.874 176.602 174.700 0.046 0.000 1.037 85 T CA 1.608 63.781 62.100 0.120 0.000 1.146 85 T CB -0.426 68.621 68.868 0.299 0.000 0.865 85 T HN 0.155 nan 8.240 nan 0.000 0.435 86 V N 2.016 121.889 119.914 -0.067 0.000 2.343 86 V HA -0.150 3.970 4.120 0.000 0.000 0.247 86 V C 2.275 178.323 176.094 -0.076 0.000 1.051 86 V CA 1.672 63.894 62.300 -0.129 0.000 1.036 86 V CB -0.534 31.083 31.823 -0.343 0.000 0.654 86 V HN 0.407 nan 8.190 nan 0.000 0.451 87 D N -0.352 119.999 120.400 -0.082 0.000 2.219 87 D HA -0.096 4.544 4.640 0.000 0.000 0.205 87 D C 2.208 178.434 176.300 -0.124 0.000 0.970 87 D CA 1.542 55.495 54.000 -0.079 0.000 0.851 87 D CB -0.054 40.706 40.800 -0.066 0.000 0.943 87 D HN 0.431 nan 8.370 nan 0.000 0.488 88 T N -0.717 113.710 114.554 -0.212 0.000 2.939 88 T HA 0.029 4.379 4.350 0.000 0.000 0.254 88 T C 1.221 175.642 174.700 -0.466 0.000 1.041 88 T CA 0.491 62.326 62.100 -0.442 0.000 1.142 88 T CB 0.029 68.454 68.868 -0.738 0.000 0.874 88 T HN 0.055 nan 8.240 nan 0.000 0.452 89 F N 0.125 120.070 119.950 -0.009 0.000 2.724 89 F HA 0.478 5.005 4.527 0.000 0.000 0.306 89 F C 1.945 177.739 175.800 -0.010 0.000 1.100 89 F CA -0.149 57.848 58.000 -0.006 0.000 1.255 89 F CB 0.123 39.124 39.000 0.001 0.000 1.072 89 F HN 0.309 nan 8.300 nan 0.000 0.589 90 G N -0.079 108.787 108.800 0.110 0.000 2.213 90 G HA2 0.089 4.049 3.960 0.000 0.000 0.236 90 G HA3 0.089 4.049 3.960 0.000 0.000 0.236 90 G C 0.534 175.463 174.900 0.048 0.000 0.991 90 G CA -0.105 45.032 45.100 0.063 0.000 0.629 90 G HN 0.940 nan 8.290 nan 0.000 0.517 91 G N -1.182 107.651 108.800 0.056 0.000 2.340 91 G HA2 0.585 4.545 3.960 0.000 0.000 0.299 91 G HA3 0.585 4.545 3.960 0.000 0.000 0.299 91 G C -1.783 173.134 174.900 0.028 0.000 1.291 91 G CA -0.284 44.828 45.100 0.021 0.000 0.841 91 G HN 0.858 nan 8.290 nan 0.000 0.500 92 I N 0.923 121.511 120.570 0.031 0.000 2.478 92 I HA 0.315 4.486 4.170 0.000 0.000 0.287 92 I C -0.309 175.836 176.117 0.046 0.000 1.042 92 I CA -0.714 60.613 61.300 0.044 0.000 1.067 92 I CB 2.348 40.361 38.000 0.021 0.000 1.233 92 I HN 0.515 nan 8.210 nan 0.000 0.431 93 D N 5.744 126.167 120.400 0.038 0.000 2.277 93 D HA 0.290 4.930 4.640 0.000 0.000 0.209 93 D C 0.320 176.654 176.300 0.056 0.000 0.970 93 D CA 1.240 55.264 54.000 0.041 0.000 0.874 93 D CB 1.353 42.168 40.800 0.025 0.000 0.982 93 D HN 0.303 nan 8.370 nan 0.000 0.504 94 I N 1.324 121.924 120.570 0.052 0.000 2.610 94 I HA 0.160 4.330 4.170 0.000 0.000 0.289 94 I C -1.427 174.738 176.117 0.079 0.000 1.163 94 I CA -0.897 60.440 61.300 0.062 0.000 1.044 94 I CB 3.005 41.016 38.000 0.019 0.000 1.251 94 I HN -0.217 nan 8.210 nan 0.000 0.424 95 L N 8.290 129.556 121.223 0.071 0.000 2.296 95 L HA 0.670 5.010 4.340 0.000 0.000 0.286 95 L C -1.085 175.837 176.870 0.087 0.000 1.023 95 L CA -0.338 54.562 54.840 0.100 0.000 0.812 95 L CB 1.679 43.757 42.059 0.030 0.000 1.223 95 L HN 0.331 nan 8.230 nan 0.000 0.421 96 V N 5.229 125.210 119.914 0.111 0.000 2.334 96 V HA 0.425 4.545 4.120 0.000 0.000 0.281 96 V C -0.218 175.934 176.094 0.096 0.000 1.016 96 V CA -0.691 61.656 62.300 0.077 0.000 0.832 96 V CB 1.071 32.923 31.823 0.049 0.000 0.999 96 V HN 0.718 nan 8.190 nan 0.000 0.439 97 N N 4.410 123.161 118.700 0.084 0.000 2.555 97 N HA 0.155 4.895 4.740 0.000 0.000 0.244 97 N C -0.360 175.205 175.510 0.091 0.000 1.114 97 N CA 0.083 53.188 53.050 0.091 0.000 0.963 97 N CB 0.558 39.092 38.487 0.078 0.000 1.276 97 N HN 0.756 nan 8.380 nan 0.000 0.510 98 N N 1.087 119.837 118.700 0.084 0.000 2.392 98 N HA 0.636 5.376 4.740 0.000 0.000 0.283 98 N C -1.613 173.945 175.510 0.080 0.000 1.003 98 N CA -0.589 52.509 53.050 0.079 0.000 0.892 98 N CB 1.183 39.700 38.487 0.050 0.000 1.193 98 N HN 0.383 nan 8.380 nan 0.000 0.487 99 A N 1.825 124.704 122.820 0.099 0.000 2.566 99 A HA 0.779 5.099 4.320 0.000 0.000 0.297 99 A C -1.162 176.490 177.584 0.114 0.000 1.059 99 A CA -0.364 51.730 52.037 0.095 0.000 0.691 99 A CB 0.959 20.016 19.000 0.095 0.000 1.282 99 A HN 0.847 nan 8.150 nan 0.000 0.401 100 S N 0.279 116.034 115.700 0.092 0.000 2.652 100 S HA 0.814 5.284 4.470 0.000 0.000 0.252 100 S C -0.398 174.253 174.600 0.085 0.000 1.219 100 S CA 0.138 58.394 58.200 0.093 0.000 1.151 100 S CB 0.538 63.771 63.200 0.056 0.000 1.080 100 S HN 2.331 nan 8.310 nan 0.000 0.481 101 A N 3.287 126.179 122.820 0.121 0.000 2.476 101 A HA 0.803 5.123 4.320 0.000 0.000 0.280 101 A C -0.824 176.844 177.584 0.140 0.000 1.081 101 A CA -0.277 51.823 52.037 0.106 0.000 0.753 101 A CB 0.363 19.416 19.000 0.089 0.000 1.248 101 A HN 0.697 nan 8.150 nan 0.000 0.424 102 I N 1.692 122.275 120.570 0.020 0.000 2.646 102 I HA 0.592 4.762 4.170 0.000 0.000 0.299 102 I C -0.880 175.214 176.117 -0.038 0.000 1.036 102 I CA -0.573 60.561 61.300 -0.276 0.000 1.074 102 I CB 2.221 39.964 38.000 -0.429 0.000 1.258 102 I HN 0.789 nan 8.210 nan 0.000 0.430 103 W N 7.637 128.689 121.300 -0.412 0.000 2.916 103 W HA 0.354 5.014 4.660 0.000 0.000 0.317 103 W C -2.089 174.320 176.519 -0.185 0.000 1.047 103 W CA -0.471 56.757 57.345 -0.195 0.000 1.234 103 W CB 1.318 30.756 29.460 -0.036 0.000 1.143 103 W HN 0.346 nan 8.180 nan 0.000 0.372 104 L N 7.242 128.168 121.223 -0.496 0.000 2.512 104 L HA 0.413 4.754 4.340 0.000 0.000 0.247 104 L C 0.420 177.136 176.870 -0.256 0.000 1.204 104 L CA 0.112 54.750 54.840 -0.337 0.000 1.153 104 L CB -0.162 41.685 42.059 -0.353 0.000 1.415 104 L HN 0.246 nan 8.230 nan 0.000 0.406 105 R N 0.046 120.468 120.500 -0.130 0.000 2.855 105 R HA 0.578 4.918 4.340 0.000 0.000 0.266 105 R C 0.046 176.459 176.300 0.189 0.000 1.034 105 R CA -0.893 55.198 56.100 -0.016 0.000 0.944 105 R CB 1.681 31.932 30.300 -0.082 0.000 1.219 105 R HN 0.349 nan 8.270 nan 0.000 0.474 106 G N -0.316 108.575 108.800 0.153 0.000 2.634 106 G HA2 0.072 4.032 3.960 0.000 0.000 0.255 106 G HA3 0.072 4.032 3.960 0.000 0.000 0.255 106 G C 0.647 175.670 174.900 0.206 0.000 1.205 106 G CA -0.262 44.938 45.100 0.167 0.000 0.884 106 G HN 0.465 nan 8.290 nan 0.000 0.549 107 T N 0.681 115.344 114.554 0.182 0.000 2.788 107 T HA -0.118 4.232 4.350 0.000 0.000 0.268 107 T C 2.441 177.224 174.700 0.139 0.000 1.044 107 T CA 1.018 63.224 62.100 0.175 0.000 1.139 107 T CB -0.234 68.719 68.868 0.142 0.000 0.867 107 T HN 0.273 nan 8.240 nan 0.000 0.454 108 L N 0.741 122.032 121.223 0.114 0.000 2.275 108 L HA -0.014 4.326 4.340 0.000 0.000 0.215 108 L C 1.228 178.169 176.870 0.117 0.000 1.119 108 L CA 0.871 55.767 54.840 0.092 0.000 0.790 108 L CB -0.269 41.833 42.059 0.071 0.000 0.919 108 L HN 0.172 nan 8.230 nan 0.000 0.443 109 D N -0.788 119.711 120.400 0.165 0.000 2.463 109 D HA 0.088 4.728 4.640 0.000 0.000 0.224 109 D C 0.106 176.640 176.300 0.389 0.000 1.174 109 D CA 0.285 54.421 54.000 0.227 0.000 0.829 109 D CB 0.727 41.644 40.800 0.195 0.000 0.993 109 D HN 0.034 nan 8.370 nan 0.000 0.497 110 T N 2.497 117.234 114.554 0.306 0.000 3.060 110 T HA 0.318 4.668 4.350 0.000 0.000 0.367 110 T C -2.143 172.615 174.700 0.097 0.000 1.229 110 T CA -1.250 61.026 62.100 0.293 0.000 1.104 110 T CB 1.882 70.979 68.868 0.382 0.000 1.083 110 T HN -0.082 nan 8.240 nan 0.000 0.524 114 R N 0.171 120.588 120.500 -0.139 0.000 2.075 114 R HA 0.290 4.630 4.340 0.000 0.000 0.226 114 R C 1.901 178.170 176.300 -0.052 0.000 1.114 114 R CA 1.771 57.730 56.100 -0.235 0.000 0.972 114 R CB -0.853 29.055 30.300 -0.653 0.000 0.869 114 R HN 0.495 nan 8.270 nan 0.000 0.437 115 F N 1.195 121.087 119.950 -0.097 0.000 2.091 115 F HA -0.269 4.259 4.527 0.000 0.000 0.299 115 F C 1.488 177.295 175.800 0.011 0.000 1.103 115 F CA 2.240 60.240 58.000 0.001 0.000 1.228 115 F CB -0.180 38.831 39.000 0.018 0.000 0.984 115 F HN 0.108 nan 8.300 nan 0.000 0.477 116 D N 0.523 121.053 120.400 0.217 0.000 2.117 116 D HA -0.084 4.556 4.640 0.000 0.000 0.198 116 D C 1.220 177.528 176.300 0.015 0.000 0.982 116 D CA 0.680 54.757 54.000 0.127 0.000 0.828 116 D CB -0.696 40.181 40.800 0.129 0.000 0.967 116 D HN 0.197 nan 8.370 nan 0.000 0.464 120 Q N 0.694 120.479 119.800 -0.025 0.000 2.083 120 Q HA 0.036 4.376 4.340 0.000 0.000 0.198 120 Q C 2.012 178.029 176.000 0.028 0.000 0.969 120 Q CA 1.783 57.593 55.803 0.012 0.000 0.838 120 Q CB 0.359 29.110 28.738 0.020 0.000 0.900 120 Q HN 0.101 nan 8.270 nan 0.000 0.436 121 V N 1.226 121.156 119.914 0.026 0.000 2.488 121 V HA -0.157 3.964 4.120 0.000 0.000 0.246 121 V C 1.210 177.336 176.094 0.053 0.000 1.046 121 V CA 1.337 63.663 62.300 0.044 0.000 1.053 121 V CB -0.370 31.481 31.823 0.047 0.000 0.679 121 V HN 0.329 nan 8.190 nan 0.000 0.458 122 N N 1.078 119.801 118.700 0.039 0.000 2.284 122 N HA 0.114 4.855 4.740 0.000 0.000 0.210 122 N C 1.868 177.399 175.510 0.035 0.000 1.029 122 N CA 1.344 54.418 53.050 0.039 0.000 1.039 122 N CB -1.138 37.358 38.487 0.015 0.000 1.268 122 N HN 0.272 nan 8.380 nan 0.000 0.546 123 A N 1.063 123.887 122.820 0.006 0.000 1.865 123 A HA -0.170 4.150 4.320 0.000 0.000 0.217 123 A C 2.236 179.864 177.584 0.073 0.000 1.191 123 A CA 1.846 53.898 52.037 0.026 0.000 0.623 123 A CB -0.680 18.313 19.000 -0.012 0.000 0.826 123 A HN 0.360 nan 8.150 nan 0.000 0.444 124 R N -0.698 119.831 120.500 0.048 0.000 2.075 124 R HA -0.088 4.252 4.340 0.000 0.000 0.232 124 R C 2.280 178.663 176.300 0.138 0.000 1.126 124 R CA 1.537 57.686 56.100 0.081 0.000 0.963 124 R CB -0.716 29.608 30.300 0.040 0.000 0.858 124 R HN 0.463 nan 8.270 nan 0.000 0.435 125 G N -0.292 108.568 108.800 0.100 0.000 2.446 125 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 125 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 125 G C 1.441 176.408 174.900 0.111 0.000 1.168 125 G CA 0.943 46.103 45.100 0.101 0.000 0.771 125 G HN 0.352 nan 8.290 nan 0.000 0.551 126 S N 0.111 115.879 115.700 0.113 0.000 2.370 126 S HA -0.099 4.371 4.470 0.000 0.000 0.226 126 S C 1.891 176.555 174.600 0.107 0.000 1.033 126 S CA 1.168 59.429 58.200 0.102 0.000 1.011 126 S CB -0.352 62.907 63.200 0.099 0.000 0.852 126 S HN 0.416 nan 8.310 nan 0.000 0.457 127 F N 1.493 121.452 119.950 0.015 0.000 2.113 127 F HA -0.064 4.463 4.527 0.000 0.000 0.297 127 F C 2.340 178.136 175.800 -0.006 0.000 1.103 127 F CA 1.116 59.121 58.000 0.010 0.000 1.248 127 F CB -0.511 38.501 39.000 0.019 0.000 0.999 127 F HN 0.028 nan 8.300 nan 0.000 0.475 128 V N -0.476 119.549 119.914 0.185 0.000 2.427 128 V HA -0.279 3.841 4.120 0.000 0.000 0.248 128 V C 2.287 178.347 176.094 -0.056 0.000 1.051 128 V CA 2.235 64.580 62.300 0.075 0.000 1.048 128 V CB -0.629 31.269 31.823 0.124 0.000 0.666 128 V HN 0.645 nan 8.190 nan 0.000 0.456 129 C N 0.221 119.499 119.300 -0.037 0.000 2.446 129 C HA 0.018 4.478 4.460 0.000 0.000 0.277 129 C C 3.041 177.919 174.990 -0.187 0.000 1.275 129 C CA 0.794 59.753 59.018 -0.099 0.000 1.727 129 C CB -1.447 26.294 27.740 0.001 0.000 2.010 129 C HN 0.700 nan 8.230 nan 0.000 0.486 130 A N 0.020 122.726 122.820 -0.189 0.000 1.883 130 A HA -0.299 4.021 4.320 0.000 0.000 0.217 130 A C 2.165 179.532 177.584 -0.362 0.000 1.186 130 A CA 2.064 53.940 52.037 -0.267 0.000 0.624 130 A CB -0.889 17.950 19.000 -0.269 0.000 0.822 130 A HN 0.718 nan 8.150 nan 0.000 0.444 131 Q N -0.765 118.786 119.800 -0.415 0.000 2.096 131 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 131 Q C 2.179 178.019 176.000 -0.268 0.000 0.982 131 Q CA 1.795 57.366 55.803 -0.386 0.000 0.850 131 Q CB -0.315 28.201 28.738 -0.368 0.000 0.901 131 Q HN 0.641 nan 8.270 nan 0.000 0.422 132 A N -0.623 122.065 122.820 -0.219 0.000 1.929 132 A HA -0.126 4.194 4.320 0.000 0.000 0.216 132 A C 2.182 179.667 177.584 -0.165 0.000 1.176 132 A CA 1.174 53.108 52.037 -0.171 0.000 0.628 132 A CB -0.567 18.336 19.000 -0.162 0.000 0.816 132 A HN 0.596 nan 8.150 nan 0.000 0.444 133 C N -1.013 118.152 119.300 -0.225 0.000 2.485 133 C HA 0.177 4.638 4.460 0.000 0.000 0.277 133 C C 2.513 177.402 174.990 -0.168 0.000 1.376 133 C CA 0.294 59.211 59.018 -0.169 0.000 1.759 133 C CB -1.384 26.217 27.740 -0.231 0.000 1.970 133 C HN 0.621 nan 8.230 nan 0.000 0.509 134 L N 1.286 122.338 121.223 -0.285 0.000 2.013 134 L HA -0.154 4.186 4.340 0.000 0.000 0.212 134 L C -0.388 176.297 176.870 -0.308 0.000 1.073 134 L CA 1.983 56.603 54.840 -0.366 0.000 0.753 134 L CB -1.624 40.061 42.059 -0.623 0.000 0.890 134 L HN 0.203 nan 8.230 nan 0.000 0.432 135 P HA -0.171 nan 4.420 nan 0.000 0.217 135 P C 1.180 178.231 177.300 -0.415 0.000 1.148 135 P CA 1.445 64.312 63.100 -0.388 0.000 0.828 135 P CB -0.097 31.311 31.700 -0.486 0.000 0.783 136 H N -1.456 117.550 119.070 -0.107 0.000 2.399 136 H HA 0.137 4.693 4.556 0.000 0.000 0.300 136 H C 2.096 177.382 175.328 -0.069 0.000 1.048 136 H CA 0.790 56.794 56.048 -0.075 0.000 1.370 136 H CB -0.868 28.851 29.762 -0.071 0.000 1.428 136 H HN 0.117 nan 8.280 nan 0.000 0.534 137 L N 0.678 121.903 121.223 0.002 0.000 2.042 137 L HA -0.183 4.157 4.340 0.000 0.000 0.210 137 L C 2.423 179.267 176.870 -0.043 0.000 1.076 137 L CA 0.924 55.745 54.840 -0.031 0.000 0.749 137 L CB -0.499 41.509 42.059 -0.085 0.000 0.893 137 L HN 0.140 nan 8.230 nan 0.000 0.432 138 L N -0.759 120.416 121.223 -0.080 0.000 2.456 138 L HA -0.182 4.158 4.340 0.000 0.000 0.224 138 L C 2.162 179.015 176.870 -0.029 0.000 1.148 138 L CA 0.868 55.672 54.840 -0.060 0.000 0.825 138 L CB -0.266 41.748 42.059 -0.075 0.000 0.937 138 L HN 0.394 nan 8.230 nan 0.000 0.450 139 Q N -0.625 119.164 119.800 -0.017 0.000 2.282 139 Q HA 0.254 4.594 4.340 0.000 0.000 0.206 139 Q C 0.662 176.673 176.000 0.018 0.000 0.878 139 Q CA -0.150 55.656 55.803 0.004 0.000 0.944 139 Q CB 0.664 29.411 28.738 0.014 0.000 1.100 139 Q HN 0.412 nan 8.270 nan 0.000 0.509 140 A N 1.717 124.548 122.820 0.019 0.000 2.322 140 A HA 0.302 4.622 4.320 0.000 0.000 0.269 140 A C -1.664 175.935 177.584 0.024 0.000 1.094 140 A CA -1.232 50.822 52.037 0.028 0.000 0.807 140 A CB 0.144 19.164 19.000 0.034 0.000 1.047 140 A HN -0.056 nan 8.150 nan 0.000 0.487 141 P HA -0.072 nan 4.420 nan 0.000 0.216 141 P C 0.315 177.636 177.300 0.036 0.000 1.150 141 P CA 1.590 64.707 63.100 0.029 0.000 0.837 141 P CB 0.160 31.878 31.700 0.029 0.000 0.786 142 N N -1.716 117.015 118.700 0.052 0.000 2.687 142 N HA 0.187 4.928 4.740 0.000 0.000 0.275 142 N C -2.858 172.724 175.510 0.121 0.000 1.789 142 N CA -1.837 51.261 53.050 0.080 0.000 0.806 142 N CB 0.374 38.925 38.487 0.106 0.000 1.256 142 N HN -0.077 nan 8.380 nan 0.000 0.500 143 P HA 0.136 nan 4.420 nan 0.000 0.276 143 P C -0.858 176.432 177.300 -0.016 0.000 1.235 143 P CA 0.427 63.550 63.100 0.038 0.000 0.772 143 P CB 0.726 32.416 31.700 -0.016 0.000 0.871 144 H N 2.228 121.284 119.070 -0.022 0.000 2.572 144 H HA 0.488 5.044 4.556 0.000 0.000 0.359 144 H C -0.197 175.097 175.328 -0.057 0.000 1.134 144 H CA -0.784 55.239 56.048 -0.042 0.000 1.187 144 H CB 2.101 31.846 29.762 -0.028 0.000 1.597 144 H HN 0.294 nan 8.280 nan 0.000 0.524 145 I N 3.732 124.314 120.570 0.020 0.000 2.389 145 I HA 0.111 4.282 4.170 0.000 0.000 0.288 145 I C -0.877 175.237 176.117 -0.005 0.000 0.999 145 I CA -0.732 60.567 61.300 -0.002 0.000 1.129 145 I CB 1.865 39.831 38.000 -0.055 0.000 1.288 145 I HN 0.107 nan 8.210 nan 0.000 0.444 146 L N 6.545 127.780 121.223 0.020 0.000 2.343 146 L HA 0.521 4.861 4.340 0.000 0.000 0.278 146 L C -0.402 176.482 176.870 0.023 0.000 0.996 146 L CA 0.194 55.038 54.840 0.007 0.000 0.831 146 L CB 1.670 43.743 42.059 0.023 0.000 1.232 146 L HN 0.476 nan 8.230 nan 0.000 0.413 147 T N 6.040 120.602 114.554 0.014 0.000 2.794 147 T HA 0.484 4.834 4.350 0.000 0.000 0.280 147 T C 0.049 174.810 174.700 0.102 0.000 0.987 147 T CA -0.330 61.802 62.100 0.054 0.000 0.993 147 T CB 0.906 69.800 68.868 0.044 0.000 0.939 147 T HN 0.400 nan 8.240 nan 0.000 0.449 148 L N 3.528 124.840 121.223 0.149 0.000 2.356 148 L HA 0.640 4.980 4.340 0.000 0.000 0.282 148 L C 0.363 177.460 176.870 0.379 0.000 1.132 148 L CA -0.408 54.585 54.840 0.256 0.000 0.923 148 L CB -0.489 41.694 42.059 0.207 0.000 1.278 148 L HN 0.712 nan 8.230 nan 0.000 0.436 149 A N 5.258 128.280 122.820 0.337 0.000 2.612 149 A HA 0.885 5.205 4.320 0.000 0.000 0.293 149 A C -2.858 174.572 177.584 -0.258 0.000 1.075 149 A CA -1.103 50.907 52.037 -0.045 0.000 0.680 149 A CB 2.115 21.091 19.000 -0.039 0.000 1.279 149 A HN 0.261 nan 8.150 nan 0.000 0.411 150 P HA 0.489 nan 4.420 nan 0.000 0.278 150 P C -2.835 174.300 177.300 -0.274 0.000 1.266 150 P CA -1.774 60.787 63.100 -0.898 0.000 0.807 150 P CB -0.352 30.526 31.700 -1.370 0.000 1.094 151 P HA 0.109 nan 4.420 nan 0.000 0.265 151 P C -2.090 174.974 177.300 -0.394 0.000 1.193 151 P CA -0.646 62.307 63.100 -0.244 0.000 0.765 151 P CB -1.291 30.401 31.700 -0.012 0.000 0.823 152 P HA 0.077 nan 4.420 nan 0.000 0.271 152 P C -0.555 176.655 177.300 -0.150 0.000 1.216 152 P CA 0.293 63.170 63.100 -0.371 0.000 0.776 152 P CB 0.685 32.126 31.700 -0.431 0.000 0.881 153 S N 2.031 117.739 115.700 0.015 0.000 2.536 153 S HA 0.425 4.896 4.470 0.000 0.000 0.271 153 S C 0.056 174.800 174.600 0.239 0.000 1.134 153 S CA -0.765 57.490 58.200 0.092 0.000 0.897 153 S CB 0.740 64.047 63.200 0.179 0.000 1.094 153 S HN 0.278 nan 8.310 nan 0.000 0.473 154 L N 2.973 124.252 121.223 0.093 0.000 2.791 154 L HA 0.361 4.701 4.340 0.000 0.000 0.239 154 L C 0.779 177.684 176.870 0.058 0.000 1.203 154 L CA -0.346 54.534 54.840 0.068 0.000 1.002 154 L CB -0.277 41.738 42.059 -0.074 0.000 1.295 154 L HN 0.587 nan 8.230 nan 0.000 0.504 155 N N 2.298 120.995 118.700 -0.005 0.000 2.417 155 N HA -0.005 4.735 4.740 0.000 0.000 0.272 155 N C -1.654 173.890 175.510 0.056 0.000 1.304 155 N CA -1.086 51.825 53.050 -0.232 0.000 0.906 155 N CB 1.376 39.270 38.487 -0.989 0.000 1.135 155 N HN -0.037 nan 8.380 nan 0.000 0.483 156 P HA -0.080 nan 4.420 nan 0.000 0.217 156 P C 0.873 178.267 177.300 0.157 0.000 1.150 156 P CA 1.224 64.398 63.100 0.123 0.000 0.832 156 P CB 0.114 31.832 31.700 0.030 0.000 0.787 157 A N -0.910 121.949 122.820 0.066 0.000 1.908 157 A HA -0.192 4.128 4.320 0.000 0.000 0.218 157 A C 1.959 179.689 177.584 0.243 0.000 1.181 157 A CA 1.489 53.593 52.037 0.113 0.000 0.627 157 A CB -1.834 17.211 19.000 0.076 0.000 0.818 157 A HN 0.181 nan 8.150 nan 0.000 0.445 158 W N -1.564 119.769 121.300 0.054 0.000 2.388 158 W HA -0.036 4.624 4.660 0.000 0.000 0.294 158 W C 2.064 178.507 176.519 -0.128 0.000 1.212 158 W CA -0.121 57.215 57.345 -0.015 0.000 1.271 158 W CB -1.472 28.034 29.460 0.077 0.000 1.126 158 W HN 0.536 nan 8.180 nan 0.000 0.535 159 W N 0.038 121.486 121.300 0.245 0.000 2.409 159 W HA 0.023 4.683 4.660 0.000 0.000 0.299 159 W C 2.666 179.240 176.519 0.091 0.000 1.203 159 W CA 1.904 59.338 57.345 0.149 0.000 1.298 159 W CB -1.164 28.351 29.460 0.091 0.000 1.127 159 W HN -0.132 nan 8.180 nan 0.000 0.528 160 G N -0.183 108.766 108.800 0.249 0.000 2.448 160 G HA2 -0.102 3.858 3.960 0.000 0.000 0.218 160 G HA3 -0.102 3.858 3.960 0.000 0.000 0.218 160 G C 1.631 176.562 174.900 0.051 0.000 1.135 160 G CA 0.947 46.135 45.100 0.146 0.000 0.784 160 G HN 0.271 nan 8.290 nan 0.000 0.543 161 A N 0.617 123.384 122.820 -0.088 0.000 1.933 161 A HA 0.109 4.429 4.320 0.000 0.000 0.218 161 A C 1.048 178.493 177.584 -0.232 0.000 1.175 161 A CA 1.699 53.577 52.037 -0.264 0.000 0.628 161 A CB -0.327 18.360 19.000 -0.522 0.000 0.814 161 A HN 0.735 nan 8.150 nan 0.000 0.444 162 H N -4.425 114.749 119.070 0.173 0.000 2.965 162 H HA 0.308 4.864 4.556 0.000 0.000 0.280 162 H C 0.274 175.746 175.328 0.239 0.000 1.463 162 H CA -0.128 56.041 56.048 0.202 0.000 1.531 162 H CB -1.212 28.669 29.762 0.198 0.000 2.058 162 H HN -0.059 nan 8.280 nan 0.000 0.677 163 T N 0.413 115.173 114.554 0.342 0.000 2.720 163 T HA -0.172 4.178 4.350 0.000 0.000 0.268 163 T C 2.336 177.267 174.700 0.385 0.000 1.037 163 T CA 2.066 64.392 62.100 0.377 0.000 1.144 163 T CB -0.312 68.773 68.868 0.361 0.000 0.864 163 T HN 0.825 nan 8.240 nan 0.000 0.444 164 G N -0.084 108.969 108.800 0.422 0.000 2.418 164 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 164 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 164 G C 1.402 176.413 174.900 0.186 0.000 1.158 164 G CA 0.735 46.067 45.100 0.386 0.000 0.771 164 G HN 0.535 nan 8.290 nan 0.000 0.545 165 Y N 1.980 122.375 120.300 0.159 0.000 2.220 165 Y HA -0.063 4.487 4.550 0.000 0.000 0.291 165 Y C 3.009 178.924 175.900 0.025 0.000 1.129 165 Y CA 1.935 60.078 58.100 0.072 0.000 1.161 165 Y CB -0.543 37.931 38.460 0.024 0.000 0.997 165 Y HN 0.179 nan 8.280 nan 0.000 0.522 166 T N 1.364 115.847 114.554 -0.118 0.000 2.746 166 T HA -0.203 4.147 4.350 0.000 0.000 0.267 166 T C 1.854 176.119 174.700 -0.725 0.000 1.039 166 T CA 1.544 63.296 62.100 -0.579 0.000 1.142 166 T CB -0.729 67.737 68.868 -0.669 0.000 0.866 166 T HN 0.297 nan 8.240 nan 0.000 0.444 167 L N 1.375 122.459 121.223 -0.231 0.000 2.012 167 L HA -0.059 4.281 4.340 0.000 0.000 0.210 167 L C 2.610 179.417 176.870 -0.105 0.000 1.073 167 L CA 2.031 56.931 54.840 0.101 0.000 0.748 167 L CB -0.996 41.212 42.059 0.247 0.000 0.891 167 L HN 0.245 nan 8.230 nan 0.000 0.431 168 A N -1.231 121.460 122.820 -0.216 0.000 1.873 168 A HA -0.123 4.197 4.320 0.000 0.000 0.215 168 A C 1.680 179.117 177.584 -0.245 0.000 1.186 168 A CA 1.200 53.111 52.037 -0.209 0.000 0.616 168 A CB -0.379 18.524 19.000 -0.161 0.000 0.823 168 A HN 0.368 nan 8.150 nan 0.000 0.442 174 L N 1.923 123.187 121.223 0.068 0.000 2.131 174 L HA 0.107 4.447 4.340 0.000 0.000 0.206 174 L C 2.192 179.135 176.870 0.122 0.000 1.087 174 L CA 0.825 55.711 54.840 0.076 0.000 0.767 174 L CB -0.486 41.596 42.059 0.038 0.000 0.917 174 L HN 0.171 nan 8.230 nan 0.000 0.441 175 V N -0.140 119.851 119.914 0.128 0.000 2.287 175 V HA -0.321 3.799 4.120 0.000 0.000 0.248 175 V C 2.592 178.788 176.094 0.169 0.000 1.053 175 V CA 2.485 64.892 62.300 0.179 0.000 1.027 175 V CB -0.800 31.147 31.823 0.206 0.000 0.646 175 V HN 0.485 nan 8.190 nan 0.000 0.447 176 T N 0.294 114.944 114.554 0.160 0.000 2.684 176 T HA -0.214 4.136 4.350 0.000 0.000 0.267 176 T C 1.891 176.689 174.700 0.164 0.000 1.036 176 T CA 1.849 64.023 62.100 0.123 0.000 1.148 176 T CB -0.399 68.519 68.868 0.082 0.000 0.863 176 T HN 0.288 nan 8.240 nan 0.000 0.436 177 L N 1.339 122.744 121.223 0.303 0.000 2.013 177 L HA -0.023 4.318 4.340 0.000 0.000 0.212 177 L C 2.543 179.511 176.870 0.162 0.000 1.073 177 L CA 2.216 57.230 54.840 0.290 0.000 0.753 177 L CB -1.186 41.019 42.059 0.243 0.000 0.890 177 L HN 0.313 nan 8.230 nan 0.000 0.432 178 G N -1.004 107.879 108.800 0.139 0.000 2.394 178 G HA2 -0.183 3.777 3.960 0.000 0.000 0.214 178 G HA3 -0.183 3.777 3.960 0.000 0.000 0.214 178 G C 1.616 176.579 174.900 0.105 0.000 1.176 178 G CA 0.823 45.988 45.100 0.108 0.000 0.786 178 G HN 0.414 nan 8.290 nan 0.000 0.533 179 L N 0.786 122.099 121.223 0.150 0.000 2.042 179 L HA -0.134 4.206 4.340 0.000 0.000 0.210 179 L C 3.418 180.380 176.870 0.154 0.000 1.076 179 L CA 1.195 56.159 54.840 0.208 0.000 0.749 179 L CB -0.406 41.740 42.059 0.146 0.000 0.893 179 L HN 0.318 nan 8.230 nan 0.000 0.432 180 A N -0.188 122.680 122.820 0.079 0.000 1.902 180 A HA -0.145 4.175 4.320 0.000 0.000 0.217 180 A C 2.509 180.087 177.584 -0.010 0.000 1.181 180 A CA 1.682 53.740 52.037 0.036 0.000 0.623 180 A CB -0.654 18.394 19.000 0.080 0.000 0.818 180 A HN 0.414 nan 8.150 nan 0.000 0.443 181 A N -0.496 122.338 122.820 0.023 0.000 1.930 181 A HA -0.138 4.182 4.320 0.000 0.000 0.217 181 A C 2.029 179.534 177.584 -0.133 0.000 1.175 181 A CA 1.774 53.803 52.037 -0.013 0.000 0.627 181 A CB -0.428 18.581 19.000 0.015 0.000 0.815 181 A HN 0.676 nan 8.150 nan 0.000 0.443 182 E N -1.481 118.593 120.200 -0.211 0.000 2.033 182 E HA -0.091 4.259 4.350 0.000 0.000 0.189 182 E C 1.297 177.514 176.600 -0.639 0.000 0.979 182 E CA 1.237 57.334 56.400 -0.504 0.000 0.802 182 E CB -0.110 29.122 29.700 -0.780 0.000 0.763 182 E HN 0.599 nan 8.360 nan 0.000 0.449 183 F N -0.642 119.221 119.950 -0.144 0.000 2.717 183 F HA 0.326 4.853 4.527 0.000 0.000 0.295 183 F C 2.032 177.673 175.800 -0.265 0.000 1.117 183 F CA 0.349 58.247 58.000 -0.170 0.000 1.361 183 F CB -0.224 38.690 39.000 -0.144 0.000 1.112 183 F HN 0.110 nan 8.300 nan 0.000 0.594 184 G N 2.024 110.646 108.800 -0.296 0.000 2.513 184 G HA2 -0.245 3.716 3.960 0.000 0.000 0.219 184 G HA3 -0.245 3.716 3.960 0.000 0.000 0.219 184 G C -0.691 173.776 174.900 -0.722 0.000 1.160 184 G CA 0.942 45.531 45.100 -0.852 0.000 0.767 184 G HN 0.218 nan 8.290 nan 0.000 0.571 185 P HA -0.061 nan 4.420 nan 0.000 0.221 185 P C 1.601 178.849 177.300 -0.086 0.000 1.145 185 P CA 0.940 63.940 63.100 -0.167 0.000 0.795 185 P CB 0.025 31.655 31.700 -0.116 0.000 0.775 186 Q N -1.651 118.101 119.800 -0.081 0.000 2.444 186 Q HA 0.179 4.519 4.340 0.000 0.000 0.206 186 Q C 1.131 177.119 176.000 -0.020 0.000 0.948 186 Q CA 0.709 56.498 55.803 -0.023 0.000 0.946 186 Q CB -0.193 28.561 28.738 0.026 0.000 1.027 186 Q HN 0.248 nan 8.270 nan 0.000 0.513 187 G N 0.608 109.385 108.800 -0.037 0.000 2.141 187 G HA2 -0.226 3.734 3.960 0.000 0.000 0.231 187 G HA3 -0.226 3.734 3.960 0.000 0.000 0.231 187 G C 0.109 174.985 174.900 -0.040 0.000 0.984 187 G CA -0.092 45.001 45.100 -0.012 0.000 0.660 187 G HN 0.205 nan 8.290 nan 0.000 0.525 188 V N 1.116 120.988 119.914 -0.070 0.000 2.488 188 V HA 0.619 4.739 4.120 0.000 0.000 0.277 188 V C 1.046 177.053 176.094 -0.145 0.000 1.046 188 V CA 0.036 62.274 62.300 -0.102 0.000 0.986 188 V CB 1.371 33.146 31.823 -0.081 0.000 0.989 188 V HN 1.145 nan 8.190 nan 0.000 0.475 189 A N 7.371 130.029 122.820 -0.271 0.000 2.671 189 A HA 0.552 4.872 4.320 0.000 0.000 0.306 189 A C -0.050 177.337 177.584 -0.329 0.000 1.473 189 A CA -0.143 51.652 52.037 -0.405 0.000 1.155 189 A CB -0.660 17.841 19.000 -0.831 0.000 1.123 189 A HN 0.785 nan 8.150 nan 0.000 0.545 190 I N 3.886 124.326 120.570 -0.217 0.000 2.330 190 I HA 0.278 4.448 4.170 0.000 0.000 0.286 190 I C -0.448 175.516 176.117 -0.255 0.000 1.025 190 I CA -0.341 60.857 61.300 -0.171 0.000 1.197 190 I CB 0.598 38.548 38.000 -0.084 0.000 1.358 190 I HN 0.587 nan 8.210 nan 0.000 0.467 191 N N 4.217 122.733 118.700 -0.306 0.000 2.697 191 N HA 0.771 5.511 4.740 0.000 0.000 0.272 191 N C -1.071 174.236 175.510 -0.340 0.000 1.381 191 N CA -0.651 52.143 53.050 -0.427 0.000 0.797 191 N CB 2.400 40.584 38.487 -0.504 0.000 1.523 191 N HN 0.503 nan 8.380 nan 0.000 0.518 192 A N 0.257 122.820 122.820 -0.429 0.000 2.384 192 A HA 0.791 5.111 4.320 0.000 0.000 0.312 192 A C -1.419 176.165 177.584 -0.000 0.000 1.113 192 A CA -0.422 51.517 52.037 -0.163 0.000 0.779 192 A CB 1.238 20.191 19.000 -0.078 0.000 1.307 192 A HN 0.482 nan 8.150 nan 0.000 0.436 193 L N 0.977 122.277 121.223 0.129 0.000 2.436 193 L HA 0.749 5.089 4.340 0.000 0.000 0.268 193 L C -1.474 175.611 176.870 0.358 0.000 0.974 193 L CA -0.293 54.663 54.840 0.194 0.000 0.826 193 L CB 1.591 43.721 42.059 0.120 0.000 1.291 193 L HN 0.805 nan 8.230 nan 0.000 0.406 194 W N 7.065 128.404 121.300 0.065 0.000 3.138 194 W HA 0.501 5.161 4.660 0.000 0.000 0.331 194 W C -2.692 173.852 176.519 0.041 0.000 1.166 194 W CA -1.779 55.605 57.345 0.065 0.000 1.212 194 W CB 2.739 32.258 29.460 0.099 0.000 1.399 194 W HN 0.344 nan 8.180 nan 0.000 0.514 195 P HA 0.170 nan 4.420 nan 0.000 0.284 195 P C 0.285 177.431 177.300 -0.257 0.000 1.253 195 P CA -0.062 62.834 63.100 -0.339 0.000 0.800 195 P CB 1.676 33.122 31.700 -0.424 0.000 0.961 196 R N 2.466 122.907 120.500 -0.098 0.000 2.091 196 R HA -0.077 4.263 4.340 0.000 0.000 0.238 196 R C 0.953 177.214 176.300 -0.066 0.000 1.136 196 R CA 2.089 58.172 56.100 -0.027 0.000 0.959 196 R CB -1.063 29.236 30.300 -0.002 0.000 0.856 196 R HN 0.666 nan 8.270 nan 0.000 0.437 197 T N -3.374 111.112 114.554 -0.114 0.000 2.937 197 T HA 0.532 4.882 4.350 0.000 0.000 0.283 197 T C -0.068 174.528 174.700 -0.174 0.000 1.012 197 T CA -0.903 61.132 62.100 -0.109 0.000 0.997 197 T CB 1.370 70.191 68.868 -0.078 0.000 1.136 197 T HN -0.132 nan 8.240 nan 0.000 0.551 198 V N 1.865 121.693 119.914 -0.143 0.000 2.740 198 V HA 0.226 4.346 4.120 0.000 0.000 0.303 198 V C 0.273 176.278 176.094 -0.149 0.000 1.054 198 V CA -0.507 61.697 62.300 -0.161 0.000 1.106 198 V CB 0.135 31.885 31.823 -0.122 0.000 0.957 198 V HN 0.661 nan 8.190 nan 0.000 0.486 199 I N 3.066 123.535 120.570 -0.168 0.000 2.412 199 I HA 0.455 4.625 4.170 0.000 0.000 0.296 199 I C 0.555 176.614 176.117 -0.098 0.000 0.987 199 I CA -0.589 60.631 61.300 -0.133 0.000 1.180 199 I CB 1.450 39.353 38.000 -0.162 0.000 1.340 199 I HN 0.701 nan 8.210 nan 0.000 0.455 200 A N 5.421 128.200 122.820 -0.069 0.000 2.395 200 A HA 0.546 4.866 4.320 0.000 0.000 0.286 200 A C 0.450 178.006 177.584 -0.048 0.000 1.193 200 A CA 0.035 52.040 52.037 -0.053 0.000 0.852 200 A CB -0.401 18.576 19.000 -0.037 0.000 1.118 200 A HN 0.873 nan 8.150 nan 0.000 0.524 201 T N -2.237 112.287 114.554 -0.049 0.000 2.787 201 T HA 0.595 4.945 4.350 0.000 0.000 0.297 201 T C 0.773 175.452 174.700 -0.035 0.000 1.221 201 T CA 0.322 62.398 62.100 -0.039 0.000 1.006 201 T CB 0.767 69.611 68.868 -0.040 0.000 1.328 201 T HN 0.671 nan 8.240 nan 0.000 0.509 202 D N 0.242 120.627 120.400 -0.025 0.000 2.203 202 D HA -0.069 4.571 4.640 0.000 0.000 0.199 202 D C 2.160 178.444 176.300 -0.026 0.000 0.997 202 D CA 2.244 56.231 54.000 -0.021 0.000 0.863 202 D CB -0.879 39.914 40.800 -0.012 0.000 0.928 202 D HN 1.036 nan 8.370 nan 0.000 0.458 203 A N 0.522 123.323 122.820 -0.031 0.000 2.125 203 A HA 0.164 4.484 4.320 0.000 0.000 0.219 203 A C 2.322 179.866 177.584 -0.067 0.000 1.156 203 A CA 1.339 53.351 52.037 -0.041 0.000 0.671 203 A CB -0.842 18.137 19.000 -0.036 0.000 0.794 203 A HN 0.988 nan 8.150 nan 0.000 0.459 204 I N -2.423 118.108 120.570 -0.066 0.000 2.756 204 I HA -0.009 4.161 4.170 0.000 0.000 0.262 204 I C 1.180 177.252 176.117 -0.075 0.000 1.225 204 I CA 0.487 61.740 61.300 -0.078 0.000 1.472 204 I CB -1.759 36.199 38.000 -0.070 0.000 1.094 204 I HN 0.345 nan 8.210 nan 0.000 0.454 208 P HA 0.137 nan 4.420 nan 0.000 0.262 208 P C 1.067 178.319 177.300 -0.079 0.000 1.182 208 P CA 1.421 64.460 63.100 -0.101 0.000 0.761 208 P CB 0.879 32.516 31.700 -0.105 0.000 0.795 209 G N 1.493 110.255 108.800 -0.064 0.000 2.253 209 G HA2 -0.246 3.714 3.960 0.000 0.000 0.251 209 G HA3 -0.246 3.714 3.960 0.000 0.000 0.251 209 G C 0.131 175.001 174.900 -0.051 0.000 0.998 209 G CA -0.030 45.039 45.100 -0.051 0.000 0.621 209 G HN 0.549 nan 8.290 nan 0.000 0.524 210 V N 2.125 122.003 119.914 -0.060 0.000 2.415 210 V HA 0.506 4.626 4.120 0.000 0.000 0.267 210 V C 0.788 176.851 176.094 -0.051 0.000 1.042 210 V CA 0.452 62.716 62.300 -0.059 0.000 1.000 210 V CB 0.225 32.003 31.823 -0.075 0.000 1.015 210 V HN 0.666 nan 8.190 nan 0.000 0.478 211 D N 3.632 124.006 120.400 -0.042 0.000 2.210 211 D HA 0.623 5.263 4.640 0.000 0.000 0.249 211 D C 1.217 177.495 176.300 -0.037 0.000 1.062 211 D CA 0.084 54.062 54.000 -0.036 0.000 0.891 211 D CB 1.803 42.585 40.800 -0.029 0.000 1.186 211 D HN 0.806 nan 8.370 nan 0.000 0.432 212 A N 0.750 123.549 122.820 -0.034 0.000 1.986 212 A HA 0.172 4.492 4.320 0.000 0.000 0.220 212 A C 2.566 180.133 177.584 -0.027 0.000 1.171 212 A CA 2.604 54.621 52.037 -0.032 0.000 0.640 212 A CB -0.718 18.266 19.000 -0.028 0.000 0.811 212 A HN 1.456 nan 8.150 nan 0.000 0.451 213 A N -0.660 122.146 122.820 -0.024 0.000 2.076 213 A HA 0.213 4.533 4.320 0.000 0.000 0.220 213 A C 2.023 179.596 177.584 -0.019 0.000 1.160 213 A CA 1.711 53.737 52.037 -0.019 0.000 0.653 213 A CB -0.579 18.411 19.000 -0.017 0.000 0.801 213 A HN 1.176 nan 8.150 nan 0.000 0.455 214 A N -1.994 120.812 122.820 -0.025 0.000 2.415 214 A HA 0.460 4.781 4.320 0.000 0.000 0.248 214 A C 0.486 178.051 177.584 -0.031 0.000 1.299 214 A CA 0.016 52.038 52.037 -0.025 0.000 0.899 214 A CB -0.644 18.340 19.000 -0.028 0.000 0.997 214 A HN 0.444 nan 8.150 nan 0.000 0.506 215 C N -1.177 118.104 119.300 -0.032 0.000 2.668 215 C HA 0.670 5.130 4.460 0.000 0.000 0.355 215 C C 0.638 175.612 174.990 -0.026 0.000 1.277 215 C CA -0.963 58.030 59.018 -0.041 0.000 1.787 215 C CB 1.292 29.001 27.740 -0.051 0.000 2.233 215 C HN 0.624 nan 8.230 nan 0.000 0.495 216 R N 0.185 120.664 120.500 -0.035 0.000 2.573 216 R HA 0.495 4.835 4.340 0.000 0.000 0.272 216 R C -0.179 176.114 176.300 -0.012 0.000 1.009 216 R CA -0.477 55.617 56.100 -0.009 0.000 1.059 216 R CB 0.739 31.027 30.300 -0.020 0.000 1.112 216 R HN 0.617 nan 8.270 nan 0.000 0.517 217 R N 1.732 122.252 120.500 0.033 0.000 2.641 217 R HA 0.056 4.396 4.340 0.000 0.000 0.269 217 R C -1.595 174.707 176.300 0.003 0.000 1.074 217 R CA -1.452 54.667 56.100 0.032 0.000 1.133 217 R CB 0.210 30.557 30.300 0.078 0.000 1.029 217 R HN 0.393 nan 8.270 nan 0.000 0.488 218 P HA -0.145 nan 4.420 nan 0.000 0.221 218 P C 0.264 177.547 177.300 -0.029 0.000 1.145 218 P CA 1.125 64.203 63.100 -0.037 0.000 0.795 218 P CB 0.273 31.956 31.700 -0.027 0.000 0.775 219 E N -0.526 119.693 120.200 0.032 0.000 2.209 219 E HA -0.091 4.259 4.350 0.000 0.000 0.196 219 E C 1.308 177.894 176.600 -0.024 0.000 0.993 219 E CA 0.240 56.687 56.400 0.078 0.000 0.819 219 E CB -0.711 29.098 29.700 0.183 0.000 0.745 219 E HN 0.318 nan 8.360 nan 0.000 0.477 223 D N 1.214 121.610 120.400 -0.005 0.000 2.149 223 D HA 0.132 4.773 4.640 0.000 0.000 0.201 223 D C 2.087 178.410 176.300 0.038 0.000 0.972 223 D CA 1.619 55.636 54.000 0.027 0.000 0.835 223 D CB -0.303 40.534 40.800 0.062 0.000 0.966 223 D HN 0.525 nan 8.370 nan 0.000 0.476 224 A N 1.135 123.939 122.820 -0.026 0.000 1.898 224 A HA -0.026 4.294 4.320 0.000 0.000 0.216 224 A C 2.312 179.920 177.584 0.040 0.000 1.181 224 A CA 2.084 54.121 52.037 -0.000 0.000 0.620 224 A CB -0.736 18.243 19.000 -0.036 0.000 0.819 224 A HN 0.218 nan 8.150 nan 0.000 0.442 225 A N -1.051 121.789 122.820 0.033 0.000 1.883 225 A HA -0.268 4.052 4.320 0.000 0.000 0.217 225 A C 2.159 179.764 177.584 0.035 0.000 1.186 225 A CA 1.873 53.931 52.037 0.033 0.000 0.624 225 A CB -1.047 17.966 19.000 0.022 0.000 0.822 225 A HN 0.752 nan 8.150 nan 0.000 0.444 226 H N 0.066 119.121 119.070 -0.024 0.000 2.352 226 H HA -0.105 4.451 4.556 0.000 0.000 0.299 226 H C 2.262 177.576 175.328 -0.023 0.000 1.097 226 H CA 1.848 57.878 56.048 -0.030 0.000 1.311 226 H CB -0.210 29.542 29.762 -0.016 0.000 1.377 226 H HN 0.414 nan 8.280 nan 0.000 0.504 227 A N 0.421 123.306 122.820 0.108 0.000 1.930 227 A HA -0.079 4.241 4.320 0.000 0.000 0.217 227 A C 2.882 180.473 177.584 0.011 0.000 1.175 227 A CA 1.447 53.522 52.037 0.063 0.000 0.627 227 A CB -0.775 18.276 19.000 0.084 0.000 0.815 227 A HN 0.301 nan 8.150 nan 0.000 0.443 228 V N -0.007 119.933 119.914 0.044 0.000 2.307 228 V HA -0.213 3.907 4.120 0.000 0.000 0.245 228 V C 2.461 178.574 176.094 0.031 0.000 1.045 228 V CA 1.889 64.276 62.300 0.144 0.000 1.024 228 V CB -0.696 31.231 31.823 0.175 0.000 0.651 228 V HN 0.566 nan 8.190 nan 0.000 0.449 229 L N 0.620 121.710 121.223 -0.222 0.000 2.376 229 L HA -0.077 4.263 4.340 0.000 0.000 0.219 229 L C 2.322 178.902 176.870 -0.483 0.000 1.133 229 L CA 1.611 56.093 54.840 -0.597 0.000 0.816 229 L CB -0.728 41.085 42.059 -0.410 0.000 0.933 229 L HN 0.559 nan 8.230 nan 0.000 0.449 230 T N -3.800 110.573 114.554 -0.301 0.000 3.107 230 T HA 0.114 4.465 4.350 0.000 0.000 0.249 230 T C 0.967 175.639 174.700 -0.047 0.000 1.096 230 T CA -0.339 61.641 62.100 -0.200 0.000 1.012 230 T CB -0.029 68.664 68.868 -0.291 0.000 0.977 230 T HN 0.128 nan 8.240 nan 0.000 0.527 231 R N 1.897 122.417 120.500 0.034 0.000 2.582 231 R HA 0.318 4.658 4.340 0.000 0.000 0.271 231 R C 0.196 176.616 176.300 0.199 0.000 1.078 231 R CA -0.635 55.506 56.100 0.068 0.000 1.127 231 R CB 0.439 30.717 30.300 -0.036 0.000 1.038 231 R HN 0.253 nan 8.270 nan 0.000 0.500 232 E N 1.459 121.712 120.200 0.088 0.000 2.529 232 E HA -0.103 4.247 4.350 0.000 0.000 0.259 232 E C 0.211 176.912 176.600 0.167 0.000 0.966 232 E CA 0.606 57.068 56.400 0.103 0.000 0.937 232 E CB 0.977 30.698 29.700 0.035 0.000 0.923 232 E HN 0.611 nan 8.360 nan 0.000 0.468 233 A N 4.980 127.866 122.820 0.109 0.000 1.898 233 A HA 0.233 4.553 4.320 0.000 0.000 0.214 233 A C 1.200 178.820 177.584 0.061 0.000 1.183 233 A CA 0.770 52.791 52.037 -0.027 0.000 0.622 233 A CB -0.566 18.330 19.000 -0.173 0.000 0.824 233 A HN 0.801 nan 8.150 nan 0.000 0.444 234 A N -0.690 122.169 122.820 0.064 0.000 2.546 234 A HA 0.417 4.737 4.320 0.000 0.000 0.243 234 A C 1.575 179.234 177.584 0.125 0.000 1.063 234 A CA 0.635 52.721 52.037 0.083 0.000 0.757 234 A CB -0.934 18.099 19.000 0.055 0.000 0.991 234 A HN 2.126 nan 8.150 nan 0.000 0.503 235 G N 0.444 109.344 108.800 0.166 0.000 2.153 235 G HA2 -0.197 3.763 3.960 0.000 0.000 0.252 235 G HA3 -0.197 3.763 3.960 0.000 0.000 0.252 235 G C -0.124 174.862 174.900 0.144 0.000 0.994 235 G CA 0.686 45.865 45.100 0.132 0.000 0.698 235 G HN 1.825 nan 8.290 nan 0.000 0.521 236 F N 2.193 122.135 119.950 -0.013 0.000 2.769 236 F HA 0.590 5.117 4.527 0.000 0.000 0.358 236 F C -0.174 175.615 175.800 -0.019 0.000 1.285 236 F CA -1.587 56.375 58.000 -0.063 0.000 1.199 236 F CB -0.000 38.978 39.000 -0.036 0.000 1.558 236 F HN 0.496 nan 8.300 nan 0.000 0.583 237 H N -0.088 118.925 119.070 -0.096 0.000 3.008 237 H HA 0.677 5.233 4.556 0.000 0.000 0.354 237 H C 0.593 175.833 175.328 -0.148 0.000 1.252 237 H CA -1.068 54.845 56.048 -0.225 0.000 1.117 237 H CB 1.494 31.173 29.762 -0.138 0.000 1.857 237 H HN 0.454 nan 8.280 nan 0.000 0.547 238 G N 0.390 109.150 108.800 -0.066 0.000 2.153 238 G HA2 -0.270 3.690 3.960 0.000 0.000 0.252 238 G HA3 -0.270 3.690 3.960 0.000 0.000 0.252 238 G C -0.327 174.490 174.900 -0.138 0.000 0.994 238 G CA 0.296 45.364 45.100 -0.054 0.000 0.698 238 G HN 0.792 nan 8.290 nan 0.000 0.521 239 Q N -1.011 118.619 119.800 -0.284 0.000 2.230 239 Q HA 0.651 4.991 4.340 0.000 0.000 0.253 239 Q C -0.800 174.928 176.000 -0.453 0.000 0.919 239 Q CA -0.541 55.167 55.803 -0.158 0.000 0.908 239 Q CB 1.113 29.860 28.738 0.015 0.000 1.245 239 Q HN 0.240 nan 8.270 nan 0.000 0.437 240 F N 2.508 122.490 119.950 0.054 0.000 2.311 240 F HA 0.342 4.869 4.527 0.000 0.000 0.371 240 F C -0.343 175.517 175.800 0.100 0.000 1.083 240 F CA -0.480 57.557 58.000 0.061 0.000 1.113 240 F CB 0.569 39.592 39.000 0.038 0.000 1.349 240 F HN 0.225 nan 8.300 nan 0.000 0.470 241 L N 4.120 125.448 121.223 0.174 0.000 2.360 241 L HA 0.545 4.885 4.340 0.000 0.000 0.271 241 L C -0.269 176.724 176.870 0.206 0.000 1.057 241 L CA -0.920 54.026 54.840 0.178 0.000 0.803 241 L CB 1.191 43.341 42.059 0.151 0.000 1.207 241 L HN 0.295 nan 8.230 nan 0.000 0.445 242 I N 0.939 121.612 120.570 0.173 0.000 2.474 242 I HA 0.158 4.328 4.170 0.000 0.000 0.294 242 I C 0.511 176.682 176.117 0.091 0.000 1.005 242 I CA -0.630 60.766 61.300 0.159 0.000 1.113 242 I CB 1.525 39.619 38.000 0.156 0.000 1.289 242 I HN 0.661 nan 8.210 nan 0.000 0.436 243 D N 4.360 124.787 120.400 0.044 0.000 2.106 243 D HA -0.294 4.346 4.640 0.000 0.000 0.191 243 D C 1.074 177.363 176.300 -0.019 0.000 0.997 243 D CA 1.991 55.982 54.000 -0.016 0.000 0.834 243 D CB -0.412 40.331 40.800 -0.095 0.000 0.956 243 D HN 0.641 nan 8.370 nan 0.000 0.448 244 D N 0.738 121.132 120.400 -0.011 0.000 2.144 244 D HA -0.215 4.425 4.640 0.000 0.000 0.199 244 D C 1.772 178.089 176.300 0.028 0.000 0.984 244 D CA 1.354 55.356 54.000 0.003 0.000 0.834 244 D CB -0.746 40.062 40.800 0.013 0.000 0.955 244 D HN 0.503 nan 8.370 nan 0.000 0.465 245 E N 0.155 120.382 120.200 0.045 0.000 2.072 245 E HA -0.065 4.285 4.350 0.000 0.000 0.190 245 E C 2.394 179.024 176.600 0.050 0.000 0.982 245 E CA 0.690 57.122 56.400 0.054 0.000 0.803 245 E CB 0.066 29.809 29.700 0.072 0.000 0.755 245 E HN 0.126 nan 8.360 nan 0.000 0.453 246 V N 1.622 121.569 119.914 0.055 0.000 2.287 246 V HA -0.265 3.855 4.120 0.000 0.000 0.248 246 V C 2.314 178.431 176.094 0.039 0.000 1.053 246 V CA 1.538 63.870 62.300 0.053 0.000 1.027 246 V CB -0.399 31.463 31.823 0.065 0.000 0.646 246 V HN 0.263 nan 8.190 nan 0.000 0.447 247 L N -0.162 121.079 121.223 0.030 0.000 2.093 247 L HA -0.133 4.207 4.340 0.000 0.000 0.208 247 L C 2.689 179.585 176.870 0.043 0.000 1.085 247 L CA 1.397 56.259 54.840 0.036 0.000 0.755 247 L CB -0.738 41.337 42.059 0.025 0.000 0.904 247 L HN 0.361 nan 8.230 nan 0.000 0.435 248 A N -0.386 122.458 122.820 0.039 0.000 1.902 248 A HA -0.286 4.034 4.320 0.000 0.000 0.217 248 A C 2.212 179.813 177.584 0.029 0.000 1.181 248 A CA 1.837 53.896 52.037 0.037 0.000 0.623 248 A CB -0.521 18.501 19.000 0.036 0.000 0.818 248 A HN 0.385 nan 8.150 nan 0.000 0.443 249 Q N -0.058 119.758 119.800 0.026 0.000 2.170 249 Q HA -0.008 4.332 4.340 0.000 0.000 0.203 249 Q C 1.769 177.776 176.000 0.012 0.000 0.976 249 Q CA 1.859 57.670 55.803 0.014 0.000 0.858 249 Q CB -0.563 28.179 28.738 0.006 0.000 0.907 249 Q HN 0.566 nan 8.270 nan 0.000 0.433 250 A N -1.158 121.675 122.820 0.022 0.000 2.235 250 A HA 0.385 4.705 4.320 0.000 0.000 0.208 250 A C 1.446 179.048 177.584 0.030 0.000 1.172 250 A CA 0.797 52.850 52.037 0.028 0.000 0.786 250 A CB -0.660 18.367 19.000 0.045 0.000 0.804 250 A HN 0.667 nan 8.150 nan 0.000 0.479 251 G N -1.150 107.667 108.800 0.028 0.000 2.141 251 G HA2 -0.204 3.756 3.960 0.000 0.000 0.242 251 G HA3 -0.204 3.756 3.960 0.000 0.000 0.242 251 G C 0.034 174.955 174.900 0.034 0.000 0.982 251 G CA 0.191 45.307 45.100 0.027 0.000 0.662 251 G HN 0.500 nan 8.290 nan 0.000 0.527 252 I N 2.276 122.875 120.570 0.048 0.000 2.337 252 I HA 0.360 4.531 4.170 0.000 0.000 0.285 252 I C 1.455 177.613 176.117 0.069 0.000 1.041 252 I CA 0.206 61.546 61.300 0.066 0.000 1.199 252 I CB 1.342 39.402 38.000 0.100 0.000 1.370 252 I HN 0.219 nan 8.210 nan 0.000 0.470 253 T N -0.808 113.779 114.554 0.056 0.000 2.969 253 T HA 0.071 4.421 4.350 0.000 0.000 0.250 253 T C 0.494 175.227 174.700 0.055 0.000 1.021 253 T CA -0.157 61.974 62.100 0.051 0.000 1.003 253 T CB 0.080 68.969 68.868 0.035 0.000 1.040 253 T HN 0.368 nan 8.240 nan 0.000 0.492 254 D N 1.434 121.864 120.400 0.050 0.000 2.380 254 D HA 0.260 4.901 4.640 0.000 0.000 0.230 254 D C 0.602 176.941 176.300 0.066 0.000 1.154 254 D CA -0.618 53.406 54.000 0.039 0.000 0.859 254 D CB 0.394 41.199 40.800 0.008 0.000 1.045 254 D HN 0.280 nan 8.370 nan 0.000 0.495 255 L N 2.789 124.075 121.223 0.104 0.000 2.667 255 L HA 0.043 4.383 4.340 0.000 0.000 0.232 255 L C 2.158 179.108 176.870 0.134 0.000 1.138 255 L CA -0.025 54.948 54.840 0.222 0.000 0.921 255 L CB -0.130 42.061 42.059 0.219 0.000 1.180 255 L HN 0.355 nan 8.230 nan 0.000 0.487 256 S N 0.068 115.787 115.700 0.030 0.000 2.383 256 S HA -0.159 4.311 4.470 0.000 0.000 0.229 256 S C 2.012 176.587 174.600 -0.041 0.000 1.030 256 S CA 1.249 59.451 58.200 0.002 0.000 1.002 256 S CB -0.807 62.385 63.200 -0.013 0.000 0.829 256 S HN 0.448 nan 8.310 nan 0.000 0.467 257 G N -0.502 108.212 108.800 -0.142 0.000 2.559 257 G HA2 -0.035 3.925 3.960 0.000 0.000 0.216 257 G HA3 -0.035 3.925 3.960 0.000 0.000 0.216 257 G C 0.848 175.605 174.900 -0.237 0.000 1.126 257 G CA 0.355 45.320 45.100 -0.224 0.000 0.778 257 G HN 0.625 nan 8.290 nan 0.000 0.543 258 Y N 0.899 121.186 120.300 -0.020 0.000 2.546 258 Y HA 0.451 5.001 4.550 0.000 0.000 0.287 258 Y C 1.955 177.838 175.900 -0.028 0.000 1.158 258 Y CA -0.712 57.373 58.100 -0.025 0.000 1.307 258 Y CB -0.157 38.288 38.460 -0.025 0.000 1.036 258 Y HN 0.193 nan 8.280 nan 0.000 0.532 259 A N 0.016 122.893 122.820 0.095 0.000 2.477 259 A HA 0.243 4.563 4.320 0.000 0.000 0.246 259 A C 1.396 178.995 177.584 0.024 0.000 1.078 259 A CA -0.158 51.907 52.037 0.047 0.000 0.770 259 A CB 0.304 19.318 19.000 0.024 0.000 1.011 259 A HN 0.187 nan 8.150 nan 0.000 0.494 260 V N 1.587 121.509 119.914 0.014 0.000 2.343 260 V HA -0.086 4.034 4.120 0.000 0.000 0.247 260 V C 0.761 176.852 176.094 -0.005 0.000 1.051 260 V CA 2.490 64.791 62.300 0.002 0.000 1.036 260 V CB -0.455 31.364 31.823 -0.007 0.000 0.654 260 V HN 0.936 nan 8.190 nan 0.000 0.451 261 D N -2.012 118.385 120.400 -0.005 0.000 2.375 261 D HA 0.260 4.900 4.640 0.000 0.000 0.241 261 D C -2.315 173.981 176.300 -0.007 0.000 1.361 261 D CA -1.642 52.353 54.000 -0.008 0.000 0.995 261 D CB 1.959 42.753 40.800 -0.010 0.000 1.312 261 D HN 0.004 nan 8.370 nan 0.000 0.576 262 P HA -0.120 nan 4.420 nan 0.000 0.223 262 P C 1.212 178.509 177.300 -0.005 0.000 1.144 262 P CA 0.884 63.981 63.100 -0.005 0.000 0.783 262 P CB 0.141 31.836 31.700 -0.009 0.000 0.771 263 Q N -1.097 118.699 119.800 -0.007 0.000 2.435 263 Q HA -0.017 4.324 4.340 0.000 0.000 0.207 263 Q C 0.428 176.424 176.000 -0.006 0.000 0.956 263 Q CA 0.537 56.336 55.803 -0.007 0.000 0.917 263 Q CB 0.016 28.749 28.738 -0.008 0.000 0.997 263 Q HN 0.133 nan 8.270 nan 0.000 0.497 264 R N 0.951 121.447 120.500 -0.007 0.000 2.532 264 R HA 0.578 4.918 4.340 0.000 0.000 0.295 264 R C -0.626 175.670 176.300 -0.006 0.000 0.968 264 R CA -0.243 55.852 56.100 -0.008 0.000 0.916 264 R CB 1.397 31.691 30.300 -0.011 0.000 1.124 264 R HN 0.213 nan 8.270 nan 0.000 0.463 265 A N 3.647 126.463 122.820 -0.006 0.000 2.477 265 A HA 0.236 4.556 4.320 0.000 0.000 0.246 265 A C 0.359 177.939 177.584 -0.008 0.000 1.078 265 A CA -0.298 51.737 52.037 -0.004 0.000 0.770 265 A CB 0.067 19.066 19.000 -0.003 0.000 1.011 265 A HN 0.630 nan 8.150 nan 0.000 0.494 266 L N 2.467 123.687 121.223 -0.006 0.000 2.416 266 L HA 0.165 4.505 4.340 0.000 0.000 0.272 266 L C 0.005 176.864 176.870 -0.018 0.000 1.161 266 L CA -0.108 54.724 54.840 -0.013 0.000 0.845 266 L CB 0.419 42.472 42.059 -0.010 0.000 1.119 266 L HN 0.560 nan 8.230 nan 0.000 0.464 267 L N 5.389 126.594 121.223 -0.030 0.000 2.319 267 L HA 0.290 4.630 4.340 0.000 0.000 0.280 267 L C -1.949 174.896 176.870 -0.042 0.000 1.099 267 L CA -1.952 52.867 54.840 -0.036 0.000 0.828 267 L CB 0.592 42.622 42.059 -0.049 0.000 1.150 267 L HN 0.346 nan 8.230 nan 0.000 0.442 268 P HA 0.033 nan 4.420 nan 0.000 0.271 268 P C -0.704 176.565 177.300 -0.052 0.000 1.216 268 P CA -0.320 62.765 63.100 -0.024 0.000 0.776 268 P CB 0.668 32.370 31.700 0.004 0.000 0.881 269 D N 1.364 121.730 120.400 -0.056 0.000 2.357 269 D HA 0.125 4.766 4.640 0.000 0.000 0.242 269 D C 0.088 176.354 176.300 -0.057 0.000 1.153 269 D CA -0.144 53.806 54.000 -0.083 0.000 0.918 269 D CB 0.351 41.066 40.800 -0.141 0.000 1.181 269 D HN 0.045 nan 8.370 nan 0.000 0.435 270 L N 2.780 123.939 121.223 -0.107 0.000 2.499 270 L HA 0.018 4.359 4.340 0.000 0.000 0.281 270 L C 0.605 177.347 176.870 -0.214 0.000 1.234 270 L CA 0.506 55.128 54.840 -0.362 0.000 0.839 270 L CB -0.369 41.340 42.059 -0.583 0.000 1.104 270 L HN 0.469 nan 8.230 nan 0.000 0.500 271 F N 0.463 120.019 119.950 -0.658 0.000 3.018 271 F HA -0.231 4.297 4.527 0.000 0.000 0.287 271 F C -0.213 175.243 175.800 -0.574 0.000 0.813 271 F CA 0.153 57.486 58.000 -1.111 0.000 1.209 271 F CB -1.988 36.620 39.000 -0.654 0.000 1.321 271 F HN 0.245 nan 8.300 nan 0.000 0.477 272 L N 0.135 121.283 121.223 -0.125 0.000 2.410 272 L HA 0.439 4.779 4.340 0.000 0.000 0.270 272 L C 0.370 177.474 176.870 0.390 0.000 0.983 272 L CA -1.064 53.928 54.840 0.254 0.000 0.822 272 L CB 1.816 44.028 42.059 0.254 0.000 1.285 272 L HN -0.159 nan 8.230 nan 0.000 0.409 273 E N 2.748 123.262 120.200 0.524 0.000 2.392 273 E HA 0.139 4.489 4.350 0.000 0.000 0.264 273 E C -0.445 176.293 176.600 0.230 0.000 1.024 273 E CA 0.005 56.637 56.400 0.386 0.000 0.903 273 E CB 1.138 30.986 29.700 0.247 0.000 0.963 273 E HN 0.498 nan 8.360 nan 0.000 0.432 274 E N 0.000 120.309 120.200 0.182 0.000 2.725 274 E HA 0.000 4.350 4.350 0.000 0.000 0.291 274 E CA 0.000 56.473 56.400 0.121 0.000 0.976 274 E CB 0.000 29.760 29.700 0.100 0.000 0.812 274 E HN 0.000 nan 8.360 nan 0.000 0.440