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 3kn7_1_A DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQHK EAATAVAKAF EQETGIKVTL NSGKSEQLAG QLKEEGDKTP DATA SEQUENCE ADVFYTEQTA TFADLSEAGL LAPISEQTIQ QTAQKGVPLA PKKDWIALSG DATA SEQUENCE RSRVVVYDHT KLSEKDMEKS VLDYATPKWK GKIGYVSTSG AFLEQVVALS DATA SEQUENCE KMKGDKVALN WLKGLKENGK LYAKNSVALQ AVENGEVPAA LINNAYWYNL DATA SEQUENCE AKEKGVENLK SRLYFVRHQD PGALVSYSGA AVLKASKNQA EAQKFVDFLA DATA SEQUENCE SKKGQEALVA ARAEYPLRAD VVSPFNLEPY EKLEAPVVSA TTAQDKEHAI DATA SEQUENCE KLIEEAGL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.297 176.300 -0.005 0.000 2.045 1 D CA 0.000 54.001 54.000 0.001 0.000 0.868 1 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 2 I N -2.801 117.750 120.570 -0.031 0.000 3.042 2 I HA 0.783 4.927 4.170 -0.042 0.000 0.310 2 I C -0.692 175.376 176.117 -0.083 0.000 1.117 2 I CA -0.585 60.676 61.300 -0.064 0.000 1.003 2 I CB 2.615 40.547 38.000 -0.113 0.000 1.228 2 I HN 0.070 nan 8.210 nan 0.000 0.443 3 T N 3.202 117.723 114.554 -0.055 0.000 2.779 3 T HA 0.568 4.893 4.350 -0.042 0.000 0.280 3 T C -0.555 174.150 174.700 0.007 0.000 0.987 3 T CA -0.403 61.695 62.100 -0.004 0.000 0.966 3 T CB 1.607 70.506 68.868 0.051 0.000 0.933 3 T HN 0.408 nan 8.240 nan 0.000 0.442 4 V N 4.720 124.664 119.914 0.050 0.000 2.378 4 V HA 0.328 4.423 4.120 -0.042 0.000 0.288 4 V C -0.893 175.414 176.094 0.354 0.000 1.016 4 V CA -1.046 61.333 62.300 0.132 0.000 0.840 4 V CB 0.804 32.625 31.823 -0.004 0.000 0.994 4 V HN 0.728 nan 8.190 nan 0.000 0.431 5 Y N 3.556 123.969 120.300 0.188 0.000 2.436 5 Y HA 0.291 4.816 4.550 -0.042 0.000 0.336 5 Y C 0.634 176.765 175.900 0.385 0.000 1.049 5 Y CA -0.729 57.510 58.100 0.232 0.000 1.294 5 Y CB 0.461 39.024 38.460 0.173 0.000 1.179 5 Y HN 0.721 nan 8.280 nan 0.000 0.520 6 N N 1.450 120.385 118.700 0.392 0.000 2.524 6 N HA 0.347 5.062 4.740 -0.042 0.000 0.261 6 N C 0.591 176.250 175.510 0.248 0.000 0.998 6 N CA -0.188 53.071 53.050 0.347 0.000 0.915 6 N CB 1.103 39.751 38.487 0.270 0.000 1.187 6 N HN 0.708 nan 8.380 nan 0.000 0.507 7 G N 1.608 110.537 108.800 0.216 0.000 2.939 7 G HA2 -0.056 3.879 3.960 -0.042 0.000 0.210 7 G HA3 -0.056 3.879 3.960 -0.042 0.000 0.210 7 G C 0.521 175.430 174.900 0.015 0.000 1.160 7 G CA 0.102 45.265 45.100 0.106 0.000 0.770 7 G HN 0.569 nan 8.290 nan 0.000 0.543 8 Q N 0.239 120.040 119.800 0.001 0.000 2.317 8 Q HA 0.275 4.590 4.340 -0.042 0.000 0.229 8 Q C -0.004 176.052 176.000 0.092 0.000 0.984 8 Q CA -0.750 55.041 55.803 -0.020 0.000 0.911 8 Q CB 0.337 28.967 28.738 -0.179 0.000 1.217 8 Q HN 0.415 nan 8.270 nan 0.000 0.501 9 H N 1.087 120.164 119.070 0.011 0.000 3.064 9 H HA 0.098 4.630 4.556 -0.041 0.000 0.329 9 H C 1.040 176.416 175.328 0.080 0.000 1.020 9 H CA 1.433 57.501 56.048 0.034 0.000 1.402 9 H CB 0.832 30.599 29.762 0.007 0.000 1.379 9 H HN 0.786 nan 8.280 nan 0.000 0.594 10 K N 3.562 123.723 120.400 -0.398 0.000 2.103 10 K HA -0.190 4.105 4.320 -0.042 0.000 0.207 10 K C 2.334 178.898 176.600 -0.059 0.000 1.048 10 K CA 1.972 58.148 56.287 -0.185 0.000 0.930 10 K CB -1.504 30.864 32.500 -0.220 0.000 0.716 10 K HN 0.876 nan 8.250 nan 0.000 0.444 11 E N 0.442 120.618 120.200 -0.040 0.000 2.110 11 E HA 0.142 4.467 4.350 -0.042 0.000 0.193 11 E C 2.473 179.188 176.600 0.192 0.000 0.988 11 E CA 1.690 58.187 56.400 0.162 0.000 0.804 11 E CB -0.885 29.004 29.700 0.315 0.000 0.745 11 E HN 0.863 nan 8.360 nan 0.000 0.458 12 A N 0.808 123.771 122.820 0.238 0.000 1.854 12 A HA 0.327 4.622 4.320 -0.042 0.000 0.214 12 A C 2.855 180.605 177.584 0.276 0.000 1.192 12 A CA 2.338 54.522 52.037 0.246 0.000 0.611 12 A CB -0.770 18.381 19.000 0.251 0.000 0.832 12 A HN 0.993 nan 8.150 nan 0.000 0.442 13 A N -0.903 122.099 122.820 0.304 0.000 1.902 13 A HA -0.099 4.196 4.320 -0.042 0.000 0.217 13 A C 2.300 179.952 177.584 0.113 0.000 1.181 13 A CA 2.366 54.531 52.037 0.214 0.000 0.623 13 A CB -1.355 17.786 19.000 0.235 0.000 0.818 13 A HN 0.430 nan 8.150 nan 0.000 0.443 14 T N 0.296 114.914 114.554 0.107 0.000 2.746 14 T HA -0.036 4.289 4.350 -0.042 0.000 0.267 14 T C 2.206 176.970 174.700 0.106 0.000 1.039 14 T CA 1.624 63.775 62.100 0.084 0.000 1.142 14 T CB -0.442 68.465 68.868 0.064 0.000 0.866 14 T HN 0.606 nan 8.240 nan 0.000 0.444 15 A N 1.558 124.456 122.820 0.129 0.000 1.877 15 A HA -0.054 4.241 4.320 -0.042 0.000 0.216 15 A C 2.683 180.375 177.584 0.181 0.000 1.186 15 A CA 1.853 53.975 52.037 0.142 0.000 0.620 15 A CB -1.059 18.027 19.000 0.144 0.000 0.822 15 A HN 0.488 nan 8.150 nan 0.000 0.443 16 V N -2.393 117.638 119.914 0.195 0.000 2.515 16 V HA -0.015 4.080 4.120 -0.042 0.000 0.250 16 V C 2.496 178.820 176.094 0.382 0.000 1.058 16 V CA 1.787 64.254 62.300 0.279 0.000 1.064 16 V CB -1.436 30.477 31.823 0.150 0.000 0.675 16 V HN 0.506 nan 8.190 nan 0.000 0.461 17 A N 0.971 123.944 122.820 0.256 0.000 1.898 17 A HA -0.063 4.232 4.320 -0.042 0.000 0.216 17 A C 2.499 180.193 177.584 0.183 0.000 1.181 17 A CA 2.962 55.123 52.037 0.206 0.000 0.620 17 A CB -0.989 18.048 19.000 0.061 0.000 0.819 17 A HN 0.736 nan 8.150 nan 0.000 0.442 18 K N -0.454 120.032 120.400 0.143 0.000 2.057 18 K HA 0.176 4.471 4.320 -0.042 0.000 0.207 18 K C 2.365 179.027 176.600 0.103 0.000 1.049 18 K CA 1.943 58.289 56.287 0.099 0.000 0.931 18 K CB -1.395 31.156 32.500 0.085 0.000 0.714 18 K HN 0.909 nan 8.250 nan 0.000 0.440 19 A N -0.317 122.611 122.820 0.181 0.000 1.969 19 A HA 0.135 4.430 4.320 -0.042 0.000 0.218 19 A C 2.176 179.769 177.584 0.016 0.000 1.169 19 A CA 1.510 53.670 52.037 0.206 0.000 0.635 19 A CB -0.479 18.762 19.000 0.401 0.000 0.810 19 A HN 0.603 nan 8.150 nan 0.000 0.445 20 F N 1.007 120.804 119.950 -0.255 0.000 2.113 20 F HA -0.095 4.407 4.527 -0.042 0.000 0.297 20 F C 2.143 177.740 175.800 -0.338 0.000 1.103 20 F CA 2.001 59.591 58.000 -0.683 0.000 1.248 20 F CB -0.344 38.499 39.000 -0.261 0.000 0.999 20 F HN 0.346 nan 8.300 nan 0.000 0.475 21 E N -0.470 119.640 120.200 -0.150 0.000 2.153 21 E HA -0.273 4.052 4.350 -0.042 0.000 0.194 21 E C 2.328 178.806 176.600 -0.203 0.000 0.988 21 E CA 1.278 57.562 56.400 -0.193 0.000 0.811 21 E CB -0.291 29.375 29.700 -0.056 0.000 0.746 21 E HN 0.681 nan 8.360 nan 0.000 0.466 22 Q N 1.001 120.712 119.800 -0.149 0.000 2.137 22 Q HA -0.126 4.189 4.340 -0.042 0.000 0.198 22 Q C 1.800 177.716 176.000 -0.141 0.000 0.960 22 Q CA 1.598 57.339 55.803 -0.105 0.000 0.847 22 Q CB -0.368 28.349 28.738 -0.034 0.000 0.915 22 Q HN 0.185 nan 8.270 nan 0.000 0.448 23 E N 0.473 120.545 120.200 -0.213 0.000 2.112 23 E HA -0.096 4.229 4.350 -0.042 0.000 0.190 23 E C 1.987 178.432 176.600 -0.259 0.000 0.979 23 E CA 2.238 58.521 56.400 -0.195 0.000 0.814 23 E CB 0.113 29.693 29.700 -0.200 0.000 0.762 23 E HN 0.701 nan 8.360 nan 0.000 0.460 24 T N -5.065 109.225 114.554 -0.439 0.000 2.955 24 T HA 0.333 4.658 4.350 -0.042 0.000 0.251 24 T C 1.569 176.068 174.700 -0.335 0.000 1.002 24 T CA 0.470 62.303 62.100 -0.445 0.000 0.970 24 T CB 0.414 68.793 68.868 -0.816 0.000 1.091 24 T HN 0.318 nan 8.240 nan 0.000 0.495 25 G N 1.768 110.380 108.800 -0.314 0.000 2.162 25 G HA2 -0.212 3.723 3.960 -0.042 0.000 0.260 25 G HA3 -0.212 3.723 3.960 -0.042 0.000 0.260 25 G C -0.005 174.777 174.900 -0.196 0.000 0.976 25 G CA 0.230 45.207 45.100 -0.206 0.000 0.655 25 G HN 0.681 nan 8.290 nan 0.000 0.533 26 I N 1.487 121.880 120.570 -0.295 0.000 2.352 26 I HA 0.552 4.696 4.170 -0.042 0.000 0.290 26 I C 0.968 177.035 176.117 -0.084 0.000 1.036 26 I CA 0.044 61.242 61.300 -0.170 0.000 1.336 26 I CB 1.048 38.965 38.000 -0.137 0.000 1.407 26 I HN 0.269 nan 8.210 nan 0.000 0.497 27 K N 5.967 126.344 120.400 -0.039 0.000 2.270 27 K HA 0.596 4.891 4.320 -0.042 0.000 0.276 27 K C -0.638 175.953 176.600 -0.015 0.000 1.023 27 K CA -0.354 55.919 56.287 -0.023 0.000 0.955 27 K CB 0.887 33.371 32.500 -0.027 0.000 0.975 27 K HN 0.441 nan 8.250 nan 0.000 0.471 28 V N 2.373 122.266 119.914 -0.035 0.000 2.495 28 V HA 0.492 4.587 4.120 -0.042 0.000 0.298 28 V C 0.045 176.096 176.094 -0.072 0.000 1.031 28 V CA -0.744 61.489 62.300 -0.113 0.000 0.871 28 V CB 2.010 33.705 31.823 -0.213 0.000 0.988 28 V HN 0.930 nan 8.190 nan 0.000 0.432 29 T N 6.239 120.755 114.554 -0.065 0.000 2.779 29 T HA 0.612 4.936 4.350 -0.042 0.000 0.280 29 T C -0.329 174.367 174.700 -0.007 0.000 0.987 29 T CA -0.297 61.788 62.100 -0.024 0.000 0.966 29 T CB 0.851 69.717 68.868 -0.003 0.000 0.933 29 T HN 0.348 nan 8.240 nan 0.000 0.442 30 L N 3.745 124.972 121.223 0.007 0.000 2.289 30 L HA 0.512 4.827 4.340 -0.042 0.000 0.285 30 L C 0.314 177.204 176.870 0.035 0.000 1.049 30 L CA -0.854 54.007 54.840 0.036 0.000 0.804 30 L CB 0.864 42.943 42.059 0.032 0.000 1.195 30 L HN 0.513 nan 8.230 nan 0.000 0.428 31 N N 1.582 120.312 118.700 0.049 0.000 2.518 31 N HA 0.264 4.979 4.740 -0.042 0.000 0.254 31 N C -1.231 174.243 175.510 -0.059 0.000 0.979 31 N CA -0.243 52.773 53.050 -0.057 0.000 0.930 31 N CB 1.223 39.585 38.487 -0.209 0.000 1.152 31 N HN 0.468 nan 8.380 nan 0.000 0.505 32 S N 1.168 116.846 115.700 -0.037 0.000 2.525 32 S HA 0.938 5.383 4.470 -0.042 0.000 0.290 32 S C 0.259 174.841 174.600 -0.029 0.000 1.152 32 S CA -0.435 57.765 58.200 -0.001 0.000 1.072 32 S CB 1.550 64.756 63.200 0.011 0.000 1.027 32 S HN 0.760 nan 8.310 nan 0.000 0.500 33 G N 1.329 110.132 108.800 0.004 0.000 2.490 33 G HA2 0.405 4.340 3.960 -0.042 0.000 0.308 33 G HA3 0.405 4.340 3.960 -0.042 0.000 0.308 33 G C -1.921 173.000 174.900 0.035 0.000 1.286 33 G CA -0.954 44.144 45.100 -0.003 0.000 0.825 33 G HN 0.526 nan 8.290 nan 0.000 0.479 34 K N 0.817 121.234 120.400 0.028 0.000 2.322 34 K HA 0.347 4.642 4.320 -0.042 0.000 0.283 34 K C 1.236 177.881 176.600 0.076 0.000 1.042 34 K CA -0.026 56.287 56.287 0.042 0.000 0.958 34 K CB 1.417 33.932 32.500 0.026 0.000 0.984 34 K HN 0.315 nan 8.250 nan 0.000 0.473 35 S N 2.701 118.463 115.700 0.104 0.000 2.380 35 S HA -0.282 4.163 4.470 -0.042 0.000 0.229 35 S C 2.361 177.056 174.600 0.158 0.000 1.043 35 S CA 2.017 60.341 58.200 0.206 0.000 1.038 35 S CB -0.223 63.035 63.200 0.097 0.000 0.872 35 S HN 0.849 nan 8.310 nan 0.000 0.456 36 E N 0.948 121.189 120.200 0.069 0.000 2.110 36 E HA -0.197 4.128 4.350 -0.042 0.000 0.193 36 E C 1.885 178.495 176.600 0.016 0.000 0.988 36 E CA 1.452 57.874 56.400 0.037 0.000 0.804 36 E CB -0.827 28.886 29.700 0.021 0.000 0.745 36 E HN 0.453 nan 8.360 nan 0.000 0.458 37 Q N -0.200 119.607 119.800 0.013 0.000 2.083 37 Q HA 0.149 4.464 4.340 -0.042 0.000 0.198 37 Q C 2.376 178.356 176.000 -0.034 0.000 0.969 37 Q CA 0.999 56.797 55.803 -0.009 0.000 0.838 37 Q CB -0.287 28.445 28.738 -0.011 0.000 0.900 37 Q HN 0.615 nan 8.270 nan 0.000 0.436 38 L N -0.295 120.906 121.223 -0.036 0.000 2.093 38 L HA -0.125 4.190 4.340 -0.042 0.000 0.208 38 L C 2.227 178.962 176.870 -0.226 0.000 1.085 38 L CA 1.087 55.866 54.840 -0.102 0.000 0.755 38 L CB -0.639 41.399 42.059 -0.036 0.000 0.904 38 L HN 0.158 nan 8.230 nan 0.000 0.435 39 A N 0.375 123.047 122.820 -0.246 0.000 1.902 39 A HA -0.118 4.177 4.320 -0.042 0.000 0.217 39 A C 2.414 179.933 177.584 -0.107 0.000 1.181 39 A CA 1.678 53.569 52.037 -0.244 0.000 0.623 39 A CB -1.236 17.728 19.000 -0.059 0.000 0.818 39 A HN 0.435 nan 8.150 nan 0.000 0.443 40 G N -0.866 107.900 108.800 -0.056 0.000 2.440 40 G HA2 -0.296 3.639 3.960 -0.042 0.000 0.218 40 G HA3 -0.296 3.639 3.960 -0.042 0.000 0.218 40 G C 1.639 176.527 174.900 -0.021 0.000 1.154 40 G CA 1.134 46.218 45.100 -0.026 0.000 0.767 40 G HN 0.635 nan 8.290 nan 0.000 0.552 41 Q N -0.301 119.486 119.800 -0.020 0.000 2.119 41 Q HA 0.045 4.360 4.340 -0.042 0.000 0.201 41 Q C 2.556 178.579 176.000 0.039 0.000 0.972 41 Q CA 0.734 56.547 55.803 0.018 0.000 0.847 41 Q CB -0.195 28.558 28.738 0.027 0.000 0.903 41 Q HN 0.505 nan 8.270 nan 0.000 0.433 42 L N 0.400 121.623 121.223 -0.000 0.000 2.083 42 L HA -0.197 4.118 4.340 -0.042 0.000 0.209 42 L C 2.457 179.307 176.870 -0.033 0.000 1.083 42 L CA 1.266 56.076 54.840 -0.049 0.000 0.752 42 L CB -0.268 41.694 42.059 -0.161 0.000 0.899 42 L HN 0.151 nan 8.230 nan 0.000 0.433 43 K N -0.529 119.856 120.400 -0.024 0.000 2.057 43 K HA -0.179 4.116 4.320 -0.042 0.000 0.206 43 K C 2.139 178.739 176.600 -0.000 0.000 1.050 43 K CA 1.000 57.282 56.287 -0.007 0.000 0.935 43 K CB -0.078 32.420 32.500 -0.002 0.000 0.715 43 K HN 0.198 nan 8.250 nan 0.000 0.439 44 E N 1.519 121.720 120.200 0.003 0.000 2.072 44 E HA -0.186 4.139 4.350 -0.042 0.000 0.190 44 E C 1.592 178.198 176.600 0.010 0.000 0.982 44 E CA 1.254 57.658 56.400 0.007 0.000 0.803 44 E CB 0.219 29.924 29.700 0.008 0.000 0.755 44 E HN 0.300 nan 8.360 nan 0.000 0.453 45 E N -0.205 120.003 120.200 0.014 0.000 2.150 45 E HA -0.052 4.273 4.350 -0.042 0.000 0.193 45 E C 1.347 177.949 176.600 0.002 0.000 0.985 45 E CA 0.491 56.900 56.400 0.015 0.000 0.814 45 E CB -0.196 29.522 29.700 0.030 0.000 0.752 45 E HN 0.390 nan 8.360 nan 0.000 0.466 46 G N 1.883 110.680 108.800 -0.005 0.000 2.651 46 G HA2 -0.425 3.510 3.960 -0.042 0.000 0.315 46 G HA3 -0.425 3.510 3.960 -0.042 0.000 0.315 46 G C 0.507 175.401 174.900 -0.010 0.000 1.258 46 G CA 0.640 45.737 45.100 -0.006 0.000 1.002 46 G HN 0.273 nan 8.290 nan 0.000 0.551 47 D N 0.883 121.280 120.400 -0.005 0.000 2.265 47 D HA -0.005 4.610 4.640 -0.042 0.000 0.208 47 D C 2.223 178.519 176.300 -0.008 0.000 0.977 47 D CA 1.400 55.397 54.000 -0.005 0.000 0.871 47 D CB -0.057 40.742 40.800 -0.001 0.000 0.925 47 D HN 0.574 nan 8.370 nan 0.000 0.485 48 K N -0.336 120.060 120.400 -0.005 0.000 2.372 48 K HA 0.070 4.365 4.320 -0.042 0.000 0.200 48 K C 0.671 177.269 176.600 -0.003 0.000 1.022 48 K CA -0.108 56.178 56.287 -0.002 0.000 1.125 48 K CB 0.722 33.225 32.500 0.005 0.000 0.855 48 K HN -0.093 nan 8.250 nan 0.000 0.524 49 T N 2.725 117.267 114.554 -0.019 0.000 2.940 49 T HA 0.060 4.385 4.350 -0.042 0.000 0.309 49 T C -1.566 173.104 174.700 -0.049 0.000 1.056 49 T CA -1.378 60.700 62.100 -0.037 0.000 1.137 49 T CB 0.761 69.567 68.868 -0.104 0.000 0.976 49 T HN 0.058 nan 8.240 nan 0.000 0.547 50 P HA 0.235 nan 4.420 nan 0.000 0.249 50 P C -0.079 177.166 177.300 -0.092 0.000 1.229 50 P CA -0.100 62.990 63.100 -0.016 0.000 0.788 50 P CB -0.017 31.718 31.700 0.059 0.000 1.072 51 A N 0.925 123.561 122.820 -0.305 0.000 2.454 51 A HA 0.125 4.420 4.320 -0.042 0.000 0.260 51 A C 1.012 178.468 177.584 -0.214 0.000 1.106 51 A CA -0.036 51.714 52.037 -0.479 0.000 0.780 51 A CB 0.113 18.406 19.000 -1.178 0.000 1.044 51 A HN -0.028 nan 8.150 nan 0.000 0.498 52 D N 1.048 121.381 120.400 -0.111 0.000 2.262 52 D HA 0.116 4.731 4.640 -0.042 0.000 0.212 52 D C 0.074 176.382 176.300 0.012 0.000 0.964 52 D CA 1.253 55.228 54.000 -0.042 0.000 0.875 52 D CB 0.405 41.189 40.800 -0.026 0.000 0.996 52 D HN 0.285 nan 8.370 nan 0.000 0.497 53 V N 0.983 120.927 119.914 0.051 0.000 2.841 53 V HA 0.291 4.386 4.120 -0.042 0.000 0.310 53 V C -1.311 174.970 176.094 0.312 0.000 1.090 53 V CA -0.978 61.435 62.300 0.187 0.000 0.930 53 V CB 3.009 34.987 31.823 0.260 0.000 1.014 53 V HN -0.090 nan 8.190 nan 0.000 0.425 54 F N 4.739 124.821 119.950 0.219 0.000 2.426 54 F HA 0.649 5.151 4.527 -0.041 0.000 0.348 54 F C -1.196 174.873 175.800 0.447 0.000 1.124 54 F CA -1.670 56.517 58.000 0.312 0.000 1.008 54 F CB 1.200 40.385 39.000 0.308 0.000 1.139 54 F HN 0.524 nan 8.300 nan 0.000 0.452 55 Y N 5.168 125.526 120.300 0.096 0.000 2.338 55 Y HA 0.511 5.036 4.550 -0.041 0.000 0.328 55 Y C -0.685 175.050 175.900 -0.275 0.000 0.965 55 Y CA -0.411 57.676 58.100 -0.021 0.000 1.208 55 Y CB 1.217 39.770 38.460 0.155 0.000 1.132 55 Y HN 0.677 nan 8.280 nan 0.000 0.469 56 T N 4.408 118.578 114.554 -0.641 0.000 2.907 56 T HA 0.199 4.523 4.350 -0.042 0.000 0.292 56 T C 0.590 174.963 174.700 -0.544 0.000 1.043 56 T CA -0.553 61.124 62.100 -0.706 0.000 1.003 56 T CB 1.153 69.320 68.868 -1.168 0.000 1.084 56 T HN 0.783 nan 8.240 nan 0.000 0.483 57 E N 2.498 122.474 120.200 -0.372 0.000 2.481 57 E HA -0.012 4.313 4.350 -0.042 0.000 0.195 57 E C 0.255 176.711 176.600 -0.239 0.000 1.047 57 E CA 0.443 56.684 56.400 -0.265 0.000 0.867 57 E CB 0.269 29.875 29.700 -0.157 0.000 0.858 57 E HN 0.479 nan 8.360 nan 0.000 0.513 58 Q N 0.734 120.342 119.800 -0.321 0.000 2.350 58 Q HA 0.174 4.489 4.340 -0.042 0.000 0.255 58 Q C 0.131 175.846 176.000 -0.476 0.000 0.951 58 Q CA 0.023 55.657 55.803 -0.283 0.000 0.751 58 Q CB 1.373 29.990 28.738 -0.203 0.000 1.296 58 Q HN 0.048 nan 8.270 nan 0.000 0.453 59 T N -0.008 114.298 114.554 -0.413 0.000 2.977 59 T HA -0.090 4.235 4.350 -0.042 0.000 0.271 59 T C 1.563 175.880 174.700 -0.639 0.000 1.105 59 T CA 1.024 62.737 62.100 -0.645 0.000 1.116 59 T CB -0.111 68.508 68.868 -0.416 0.000 0.878 59 T HN 0.534 nan 8.240 nan 0.000 0.509 60 A N 1.346 123.948 122.820 -0.362 0.000 1.978 60 A HA -0.080 4.215 4.320 -0.042 0.000 0.220 60 A C 2.551 179.994 177.584 -0.236 0.000 1.170 60 A CA 2.046 53.946 52.037 -0.228 0.000 0.636 60 A CB -1.522 17.407 19.000 -0.118 0.000 0.810 60 A HN 0.523 nan 8.150 nan 0.000 0.448 61 T N -1.582 112.772 114.554 -0.334 0.000 3.007 61 T HA -0.062 4.263 4.350 -0.042 0.000 0.270 61 T C 1.246 175.857 174.700 -0.148 0.000 1.107 61 T CA 1.199 63.170 62.100 -0.216 0.000 1.118 61 T CB -0.543 68.212 68.868 -0.188 0.000 0.889 61 T HN 0.378 nan 8.240 nan 0.000 0.506 62 F N 1.434 121.246 119.950 -0.231 0.000 2.325 62 F HA 0.265 4.766 4.527 -0.042 0.000 0.299 62 F C 2.489 178.218 175.800 -0.118 0.000 1.090 62 F CA 0.056 57.905 58.000 -0.253 0.000 1.392 62 F CB -1.192 37.305 39.000 -0.838 0.000 1.053 62 F HN 0.195 nan 8.300 nan 0.000 0.521 63 A N 0.299 123.155 122.820 0.060 0.000 1.873 63 A HA -0.244 4.051 4.320 -0.042 0.000 0.218 63 A C 2.041 179.698 177.584 0.122 0.000 1.193 63 A CA 2.316 54.427 52.037 0.124 0.000 0.629 63 A CB -0.993 18.056 19.000 0.082 0.000 0.826 63 A HN 0.258 nan 8.150 nan 0.000 0.447 64 D N -0.218 120.235 120.400 0.088 0.000 2.144 64 D HA -0.099 4.516 4.640 -0.042 0.000 0.199 64 D C 1.924 178.280 176.300 0.093 0.000 0.984 64 D CA 1.014 55.060 54.000 0.077 0.000 0.834 64 D CB -0.278 40.554 40.800 0.054 0.000 0.955 64 D HN 0.468 nan 8.370 nan 0.000 0.465 65 L N -0.054 121.245 121.223 0.127 0.000 2.056 65 L HA -0.124 4.191 4.340 -0.042 0.000 0.207 65 L C 2.485 179.436 176.870 0.135 0.000 1.078 65 L CA 0.927 55.848 54.840 0.134 0.000 0.749 65 L CB -0.475 41.706 42.059 0.203 0.000 0.901 65 L HN 0.008 nan 8.230 nan 0.000 0.433 66 S N 0.009 115.814 115.700 0.175 0.000 2.368 66 S HA -0.212 4.233 4.470 -0.042 0.000 0.225 66 S C 1.818 176.487 174.600 0.115 0.000 1.030 66 S CA 1.531 59.831 58.200 0.167 0.000 0.999 66 S CB -0.127 63.222 63.200 0.247 0.000 0.844 66 S HN 0.445 nan 8.310 nan 0.000 0.459 67 E N 0.709 120.973 120.200 0.107 0.000 2.153 67 E HA -0.061 4.264 4.350 -0.042 0.000 0.194 67 E C 2.024 178.660 176.600 0.060 0.000 0.988 67 E CA 1.062 57.508 56.400 0.077 0.000 0.811 67 E CB -0.237 29.506 29.700 0.071 0.000 0.746 67 E HN 0.631 nan 8.360 nan 0.000 0.466 68 A N 0.263 123.119 122.820 0.061 0.000 2.238 68 A HA 0.273 4.568 4.320 -0.042 0.000 0.208 68 A C 1.624 179.232 177.584 0.041 0.000 1.177 68 A CA 0.666 52.730 52.037 0.045 0.000 0.804 68 A CB -0.281 18.744 19.000 0.042 0.000 0.823 68 A HN 0.304 nan 8.150 nan 0.000 0.482 69 G N -0.967 107.862 108.800 0.049 0.000 2.160 69 G HA2 -0.231 3.704 3.960 -0.042 0.000 0.244 69 G HA3 -0.231 3.704 3.960 -0.042 0.000 0.244 69 G C 0.484 175.407 174.900 0.038 0.000 1.022 69 G CA 0.475 45.599 45.100 0.041 0.000 0.741 69 G HN 0.526 nan 8.290 nan 0.000 0.508 70 L N -0.912 120.341 121.223 0.050 0.000 2.640 70 L HA 0.432 4.747 4.340 -0.042 0.000 0.230 70 L C 1.096 177.997 176.870 0.051 0.000 1.123 70 L CA 0.101 54.966 54.840 0.042 0.000 0.900 70 L CB 0.110 42.193 42.059 0.040 0.000 1.146 70 L HN 0.194 nan 8.230 nan 0.000 0.484 71 L N 0.069 121.330 121.223 0.064 0.000 2.334 71 L HA 0.676 4.991 4.340 -0.042 0.000 0.276 71 L C 0.153 177.044 176.870 0.036 0.000 1.014 71 L CA -0.617 54.261 54.840 0.063 0.000 0.815 71 L CB 1.835 43.950 42.059 0.094 0.000 1.268 71 L HN -0.095 nan 8.230 nan 0.000 0.428 72 A N 3.585 126.419 122.820 0.023 0.000 2.316 72 A HA 0.722 5.017 4.320 -0.042 0.000 0.284 72 A C -2.401 175.178 177.584 -0.009 0.000 1.115 72 A CA -1.442 50.600 52.037 0.008 0.000 0.812 72 A CB 0.023 19.029 19.000 0.010 0.000 1.064 72 A HN 0.408 nan 8.150 nan 0.000 0.489 73 P HA 0.315 nan 4.420 nan 0.000 0.269 73 P C -0.699 176.578 177.300 -0.039 0.000 1.209 73 P CA 0.328 63.404 63.100 -0.039 0.000 0.776 73 P CB 0.432 32.110 31.700 -0.036 0.000 0.876 74 I N 0.276 120.810 120.570 -0.061 0.000 2.750 74 I HA 0.229 4.374 4.170 -0.042 0.000 0.308 74 I C 0.803 176.886 176.117 -0.057 0.000 1.016 74 I CA -1.013 60.254 61.300 -0.054 0.000 1.098 74 I CB 1.773 39.729 38.000 -0.073 0.000 1.279 74 I HN 0.266 nan 8.210 nan 0.000 0.454 75 S N 2.831 118.507 115.700 -0.041 0.000 2.552 75 S HA -0.049 4.396 4.470 -0.042 0.000 0.289 75 S C 1.157 175.723 174.600 -0.056 0.000 1.304 75 S CA -0.021 58.156 58.200 -0.039 0.000 1.063 75 S CB 0.560 63.746 63.200 -0.023 0.000 0.848 75 S HN 0.721 nan 8.310 nan 0.000 0.499 76 E N 3.572 123.738 120.200 -0.057 0.000 2.153 76 E HA -0.167 4.158 4.350 -0.042 0.000 0.194 76 E C 2.438 179.003 176.600 -0.059 0.000 0.988 76 E CA 1.679 58.038 56.400 -0.067 0.000 0.811 76 E CB -0.421 29.243 29.700 -0.061 0.000 0.746 76 E HN 0.949 nan 8.360 nan 0.000 0.466 77 Q N 0.052 119.826 119.800 -0.043 0.000 2.170 77 Q HA -0.113 4.202 4.340 -0.042 0.000 0.203 77 Q C 2.178 178.154 176.000 -0.041 0.000 0.976 77 Q CA 1.875 57.656 55.803 -0.037 0.000 0.858 77 Q CB -1.199 27.525 28.738 -0.023 0.000 0.907 77 Q HN 0.304 nan 8.270 nan 0.000 0.433 78 T N 0.646 115.174 114.554 -0.044 0.000 2.770 78 T HA 0.012 4.337 4.350 -0.042 0.000 0.263 78 T C 2.004 176.663 174.700 -0.068 0.000 1.039 78 T CA 1.125 63.196 62.100 -0.048 0.000 1.142 78 T CB -0.280 68.563 68.868 -0.042 0.000 0.868 78 T HN 0.553 nan 8.240 nan 0.000 0.435 79 I N 1.276 121.795 120.570 -0.085 0.000 2.248 79 I HA -0.214 3.931 4.170 -0.042 0.000 0.248 79 I C 2.701 178.758 176.117 -0.101 0.000 1.107 79 I CA 1.129 62.362 61.300 -0.113 0.000 1.373 79 I CB -0.322 37.591 38.000 -0.146 0.000 1.055 79 I HN 0.167 nan 8.210 nan 0.000 0.418 80 Q N 0.389 120.141 119.800 -0.081 0.000 2.364 80 Q HA -0.157 4.158 4.340 -0.042 0.000 0.207 80 Q C 2.109 178.073 176.000 -0.061 0.000 0.970 80 Q CA 0.933 56.694 55.803 -0.069 0.000 0.888 80 Q CB -0.195 28.510 28.738 -0.056 0.000 0.951 80 Q HN 0.614 nan 8.270 nan 0.000 0.469 81 Q N -0.335 119.429 119.800 -0.061 0.000 2.170 81 Q HA -0.089 4.226 4.340 -0.042 0.000 0.203 81 Q C 1.453 177.416 176.000 -0.062 0.000 0.976 81 Q CA 1.826 57.596 55.803 -0.056 0.000 0.858 81 Q CB -0.041 28.662 28.738 -0.058 0.000 0.907 81 Q HN 0.497 nan 8.270 nan 0.000 0.433 82 T N -3.692 110.817 114.554 -0.075 0.000 3.132 82 T HA 0.500 4.825 4.350 -0.042 0.000 0.274 82 T C 0.716 175.353 174.700 -0.105 0.000 1.011 82 T CA 0.140 62.187 62.100 -0.089 0.000 0.899 82 T CB 0.504 69.319 68.868 -0.089 0.000 1.089 82 T HN 0.131 nan 8.240 nan 0.000 0.543 83 A N 1.854 124.620 122.820 -0.089 0.000 3.033 83 A HA 0.324 4.619 4.320 -0.042 0.000 0.250 83 A C 0.730 178.280 177.584 -0.057 0.000 1.633 83 A CA -0.541 51.442 52.037 -0.090 0.000 1.290 83 A CB -0.496 18.450 19.000 -0.089 0.000 1.048 83 A HN 0.609 nan 8.150 nan 0.000 0.648 84 Q N 0.704 120.476 119.800 -0.048 0.000 2.474 84 Q HA 0.296 4.611 4.340 -0.042 0.000 0.256 84 Q C 0.697 176.733 176.000 0.060 0.000 1.048 84 Q CA 0.277 56.095 55.803 0.025 0.000 0.922 84 Q CB 0.312 29.097 28.738 0.079 0.000 1.288 84 Q HN 0.570 nan 8.270 nan 0.000 0.484 85 K N 0.587 121.039 120.400 0.087 0.000 2.472 85 K HA 0.278 4.573 4.320 -0.042 0.000 0.280 85 K C 0.960 177.648 176.600 0.147 0.000 1.028 85 K CA 0.545 56.877 56.287 0.075 0.000 1.045 85 K CB -0.601 31.927 32.500 0.046 0.000 0.902 85 K HN 0.880 nan 8.250 nan 0.000 0.478 86 G N 0.325 109.185 108.800 0.100 0.000 2.232 86 G HA2 -0.195 3.740 3.960 -0.042 0.000 0.226 86 G HA3 -0.195 3.740 3.960 -0.042 0.000 0.226 86 G C 0.306 175.269 174.900 0.105 0.000 0.996 86 G CA -0.025 45.160 45.100 0.142 0.000 0.626 86 G HN 1.247 nan 8.290 nan 0.000 0.509 87 V N 3.602 123.519 119.914 0.005 0.000 2.508 87 V HA 0.422 4.517 4.120 -0.042 0.000 0.281 87 V C -1.333 174.601 176.094 -0.268 0.000 1.041 87 V CA -1.034 61.110 62.300 -0.259 0.000 1.016 87 V CB 1.102 32.771 31.823 -0.256 0.000 0.984 87 V HN 0.218 nan 8.190 nan 0.000 0.478 88 P HA 0.284 nan 4.420 nan 0.000 0.268 88 P C -0.818 176.392 177.300 -0.151 0.000 1.204 88 P CA 0.028 63.039 63.100 -0.147 0.000 0.768 88 P CB 0.478 32.168 31.700 -0.017 0.000 0.842 89 L N 1.546 122.641 121.223 -0.214 0.000 2.346 89 L HA 0.646 4.960 4.340 -0.042 0.000 0.274 89 L C 0.381 176.867 176.870 -0.641 0.000 1.007 89 L CA -1.325 53.252 54.840 -0.438 0.000 0.818 89 L CB 1.899 43.788 42.059 -0.283 0.000 1.284 89 L HN 0.301 nan 8.230 nan 0.000 0.424 90 A N 3.623 125.752 122.820 -1.150 0.000 2.404 90 A HA 0.379 4.674 4.320 -0.042 0.000 0.273 90 A C -1.430 175.876 177.584 -0.463 0.000 1.144 90 A CA -1.100 50.268 52.037 -1.115 0.000 0.806 90 A CB -0.117 17.878 19.000 -1.675 0.000 1.080 90 A HN 0.624 nan 8.150 nan 0.000 0.509 91 P HA -0.162 nan 4.420 nan 0.000 0.218 91 P C 0.555 177.783 177.300 -0.120 0.000 1.148 91 P CA 1.436 64.463 63.100 -0.121 0.000 0.822 91 P CB 0.179 31.858 31.700 -0.034 0.000 0.784 92 K N -0.238 120.090 120.400 -0.121 0.000 2.410 92 K HA 0.126 4.420 4.320 -0.042 0.000 0.200 92 K C 0.335 176.851 176.600 -0.141 0.000 1.023 92 K CA -0.237 55.994 56.287 -0.094 0.000 1.149 92 K CB 0.072 32.552 32.500 -0.032 0.000 0.859 92 K HN -0.042 nan 8.250 nan 0.000 0.514 93 K N 1.565 121.823 120.400 -0.237 0.000 3.035 93 K HA -0.162 4.133 4.320 -0.042 0.000 0.262 93 K C -0.566 175.900 176.600 -0.222 0.000 1.024 93 K CA 1.338 57.473 56.287 -0.252 0.000 0.748 93 K CB -1.332 31.070 32.500 -0.163 0.000 1.247 93 K HN 0.477 nan 8.250 nan 0.000 0.482 94 D N -0.640 119.607 120.400 -0.256 0.000 2.571 94 D HA 0.091 4.706 4.640 -0.042 0.000 0.239 94 D C 0.421 176.675 176.300 -0.076 0.000 1.267 94 D CA -0.376 53.552 54.000 -0.120 0.000 0.823 94 D CB -0.101 40.688 40.800 -0.020 0.000 1.056 94 D HN 0.441 nan 8.370 nan 0.000 0.494 95 W N -0.626 120.511 121.300 -0.272 0.000 2.982 95 W HA 0.608 5.243 4.660 -0.042 0.000 0.344 95 W C -2.265 174.084 176.519 -0.284 0.000 1.215 95 W CA -1.274 55.787 57.345 -0.473 0.000 1.182 95 W CB 0.463 29.316 29.460 -1.012 0.000 1.437 95 W HN -0.166 nan 8.180 nan 0.000 0.570 96 I N 1.931 122.606 120.570 0.174 0.000 2.656 96 I HA 0.631 4.775 4.170 -0.042 0.000 0.292 96 I C -0.560 175.750 176.117 0.321 0.000 1.144 96 I CA -0.613 60.756 61.300 0.116 0.000 1.038 96 I CB 1.936 39.927 38.000 -0.015 0.000 1.244 96 I HN 0.662 nan 8.210 nan 0.000 0.420 97 A N 6.960 129.940 122.820 0.267 0.000 2.363 97 A HA 0.553 4.848 4.320 -0.042 0.000 0.270 97 A C 0.023 177.658 177.584 0.084 0.000 1.121 97 A CA -0.194 51.975 52.037 0.220 0.000 0.800 97 A CB 0.641 19.710 19.000 0.114 0.000 1.052 97 A HN 0.890 nan 8.150 nan 0.000 0.493 98 L N 1.531 122.804 121.223 0.083 0.000 2.624 98 L HA 0.205 4.520 4.340 -0.042 0.000 0.222 98 L C 0.847 177.726 176.870 0.016 0.000 1.046 98 L CA 0.829 55.686 54.840 0.028 0.000 0.872 98 L CB 0.305 42.386 42.059 0.036 0.000 1.190 98 L HN 0.855 nan 8.230 nan 0.000 0.487 99 S N -1.299 114.428 115.700 0.045 0.000 2.625 99 S HA 0.792 5.237 4.470 -0.042 0.000 0.271 99 S C -0.655 173.982 174.600 0.061 0.000 1.161 99 S CA -0.300 57.922 58.200 0.037 0.000 0.820 99 S CB 1.991 65.192 63.200 0.001 0.000 1.137 99 S HN 0.033 nan 8.310 nan 0.000 0.470 100 G N 0.018 108.852 108.800 0.056 0.000 2.612 100 G HA2 0.709 4.644 3.960 -0.042 0.000 0.298 100 G HA3 0.709 4.644 3.960 -0.042 0.000 0.298 100 G C -1.562 173.391 174.900 0.089 0.000 1.336 100 G CA -1.006 44.072 45.100 -0.038 0.000 0.953 100 G HN 0.726 nan 8.290 nan 0.000 0.482 101 R N 0.180 120.661 120.500 -0.032 0.000 2.670 101 R HA 0.675 4.990 4.340 -0.042 0.000 0.289 101 R C -0.741 175.567 176.300 0.012 0.000 0.965 101 R CA -0.689 55.442 56.100 0.051 0.000 0.899 101 R CB 2.316 32.593 30.300 -0.038 0.000 1.173 101 R HN 0.488 nan 8.270 nan 0.000 0.456 102 S N 1.569 117.349 115.700 0.133 0.000 2.503 102 S HA 0.411 4.856 4.470 -0.042 0.000 0.301 102 S C -0.314 174.319 174.600 0.056 0.000 1.087 102 S CA -0.890 57.349 58.200 0.065 0.000 1.042 102 S CB 0.749 64.038 63.200 0.149 0.000 1.043 102 S HN 0.360 nan 8.310 nan 0.000 0.489 103 R N 1.919 122.411 120.500 -0.012 0.000 2.734 103 R HA 0.416 4.731 4.340 -0.042 0.000 0.266 103 R C -0.210 176.017 176.300 -0.123 0.000 1.044 103 R CA -0.108 55.968 56.100 -0.040 0.000 1.128 103 R CB 0.417 30.680 30.300 -0.062 0.000 1.010 103 R HN 0.467 nan 8.270 nan 0.000 0.461 104 V N 1.183 120.987 119.914 -0.182 0.000 3.232 104 V HA 0.383 4.478 4.120 -0.042 0.000 0.303 104 V C -1.247 174.682 176.094 -0.275 0.000 1.311 104 V CA -0.826 61.239 62.300 -0.393 0.000 1.061 104 V CB 2.954 34.426 31.823 -0.585 0.000 1.085 104 V HN 0.390 nan 8.190 nan 0.000 0.447 105 V N 3.331 123.074 119.914 -0.285 0.000 2.384 105 V HA 0.482 4.577 4.120 -0.042 0.000 0.287 105 V C -0.084 175.931 176.094 -0.132 0.000 1.020 105 V CA -0.578 61.592 62.300 -0.216 0.000 0.850 105 V CB 1.482 33.169 31.823 -0.226 0.000 0.987 105 V HN 0.675 nan 8.190 nan 0.000 0.436 106 V N 7.915 127.750 119.914 -0.133 0.000 2.509 106 V HA 0.671 4.766 4.120 -0.042 0.000 0.284 106 V C -0.794 175.308 176.094 0.015 0.000 1.047 106 V CA -0.055 62.160 62.300 -0.141 0.000 0.952 106 V CB 1.109 32.857 31.823 -0.124 0.000 0.988 106 V HN 0.877 nan 8.190 nan 0.000 0.469 107 Y N 3.016 123.261 120.300 -0.092 0.000 2.562 107 Y HA 0.620 5.150 4.550 -0.033 0.000 0.345 107 Y C -0.732 175.197 175.900 0.049 0.000 1.045 107 Y CA -1.711 56.395 58.100 0.010 0.000 1.028 107 Y CB 1.345 39.837 38.460 0.055 0.000 1.297 107 Y HN 0.558 nan 8.280 nan 0.000 0.463 108 D N 2.375 122.870 120.400 0.159 0.000 2.374 108 D HA 0.027 4.642 4.640 -0.042 0.000 0.240 108 D C 0.921 177.382 176.300 0.269 0.000 1.229 108 D CA 0.138 54.217 54.000 0.132 0.000 0.895 108 D CB 0.083 40.971 40.800 0.147 0.000 1.046 108 D HN 0.959 nan 8.370 nan 0.000 0.498 109 H N 0.683 119.747 119.070 -0.010 0.000 2.561 109 H HA -0.067 4.464 4.556 -0.041 0.000 0.278 109 H C 1.268 176.672 175.328 0.128 0.000 1.014 109 H CA 1.125 57.255 56.048 0.136 0.000 1.211 109 H CB 0.231 30.012 29.762 0.031 0.000 1.365 109 H HN 0.310 nan 8.280 nan 0.000 0.594 110 T N -1.930 112.694 114.554 0.117 0.000 3.088 110 T HA 0.085 4.410 4.350 -0.042 0.000 0.259 110 T C 1.517 176.243 174.700 0.042 0.000 1.122 110 T CA 0.348 62.442 62.100 -0.010 0.000 1.095 110 T CB 0.126 69.010 68.868 0.025 0.000 0.930 110 T HN 0.446 nan 8.240 nan 0.000 0.508 111 K N -0.168 120.294 120.400 0.105 0.000 2.387 111 K HA 0.429 4.724 4.320 -0.042 0.000 0.197 111 K C 0.203 176.862 176.600 0.098 0.000 1.127 111 K CA 0.154 56.495 56.287 0.090 0.000 0.950 111 K CB 0.707 33.267 32.500 0.100 0.000 1.017 111 K HN 0.294 nan 8.250 nan 0.000 0.519 112 L N 0.660 121.988 121.223 0.176 0.000 2.350 112 L HA 0.382 4.697 4.340 -0.042 0.000 0.260 112 L C -0.228 176.748 176.870 0.176 0.000 1.015 112 L CA -0.883 54.045 54.840 0.147 0.000 0.821 112 L CB 2.099 44.267 42.059 0.181 0.000 1.370 112 L HN 0.005 nan 8.230 nan 0.000 0.416 113 S N -1.404 114.308 115.700 0.020 0.000 2.745 113 S HA 0.378 4.823 4.470 -0.042 0.000 0.306 113 S C 0.368 174.830 174.600 -0.230 0.000 1.137 113 S CA -0.834 57.363 58.200 -0.005 0.000 0.900 113 S CB 1.658 64.876 63.200 0.030 0.000 1.176 113 S HN 0.666 nan 8.310 nan 0.000 0.520 114 E N 0.409 120.503 120.200 -0.177 0.000 2.333 114 E HA -0.112 4.213 4.350 -0.042 0.000 0.198 114 E C 2.238 178.718 176.600 -0.200 0.000 1.007 114 E CA 1.169 57.419 56.400 -0.250 0.000 0.845 114 E CB -0.539 29.162 29.700 0.001 0.000 0.766 114 E HN 0.764 nan 8.360 nan 0.000 0.507 115 K N 1.432 121.765 120.400 -0.111 0.000 2.209 115 K HA -0.157 4.138 4.320 -0.042 0.000 0.204 115 K C 1.448 177.985 176.600 -0.105 0.000 1.048 115 K CA 1.630 57.867 56.287 -0.083 0.000 0.940 115 K CB -0.390 32.082 32.500 -0.048 0.000 0.729 115 K HN 0.084 nan 8.250 nan 0.000 0.451 116 D N -0.543 119.780 120.400 -0.129 0.000 2.348 116 D HA 0.055 4.670 4.640 -0.042 0.000 0.211 116 D C 0.476 176.768 176.300 -0.014 0.000 0.998 116 D CA 0.106 54.052 54.000 -0.090 0.000 0.873 116 D CB 0.119 40.873 40.800 -0.077 0.000 0.925 116 D HN 0.310 nan 8.370 nan 0.000 0.524 117 M N 0.934 120.416 119.600 -0.197 0.000 2.163 117 M HA 0.151 4.606 4.480 -0.042 0.000 0.305 117 M C 0.633 176.815 176.300 -0.197 0.000 1.166 117 M CA 0.106 55.238 55.300 -0.281 0.000 1.132 117 M CB 0.708 32.634 32.600 -1.125 0.000 1.413 117 M HN -0.234 nan 8.290 nan 0.000 0.478 118 E N 0.890 120.969 120.200 -0.201 0.000 2.202 118 E HA 0.352 4.677 4.350 -0.042 0.000 0.272 118 E C 0.520 177.179 176.600 0.098 0.000 0.951 118 E CA -0.208 56.083 56.400 -0.182 0.000 0.813 118 E CB 1.016 30.339 29.700 -0.628 0.000 1.151 118 E HN 0.624 nan 8.360 nan 0.000 0.398 119 K N 0.748 121.215 120.400 0.112 0.000 2.432 119 K HA 0.021 4.316 4.320 -0.042 0.000 0.196 119 K C 1.062 177.822 176.600 0.266 0.000 1.038 119 K CA 0.837 57.273 56.287 0.248 0.000 0.986 119 K CB 0.296 32.873 32.500 0.130 0.000 0.782 119 K HN 0.289 nan 8.250 nan 0.000 0.485 120 S N -0.916 114.865 115.700 0.134 0.000 2.557 120 S HA 0.355 4.800 4.470 -0.042 0.000 0.291 120 S C 0.754 175.415 174.600 0.101 0.000 1.116 120 S CA -0.139 58.123 58.200 0.102 0.000 0.992 120 S CB 1.756 64.992 63.200 0.061 0.000 1.028 120 S HN 0.259 nan 8.310 nan 0.000 0.484 121 V N 6.226 126.209 119.914 0.115 0.000 2.568 121 V HA -0.106 3.989 4.120 -0.042 0.000 0.253 121 V C 1.952 178.200 176.094 0.257 0.000 1.072 121 V CA 2.131 64.565 62.300 0.223 0.000 1.084 121 V CB -0.775 31.042 31.823 -0.010 0.000 0.676 121 V HN 0.900 nan 8.190 nan 0.000 0.469 122 L N -0.300 120.957 121.223 0.056 0.000 2.127 122 L HA -0.191 4.124 4.340 -0.042 0.000 0.211 122 L C 2.072 179.088 176.870 0.244 0.000 1.089 122 L CA 1.824 56.755 54.840 0.151 0.000 0.757 122 L CB -0.651 41.428 42.059 0.033 0.000 0.899 122 L HN 0.346 nan 8.230 nan 0.000 0.434 123 D N -1.493 118.964 120.400 0.095 0.000 2.347 123 D HA -0.099 4.516 4.640 -0.042 0.000 0.213 123 D C 1.804 178.089 176.300 -0.025 0.000 0.985 123 D CA 0.686 54.699 54.000 0.021 0.000 0.879 123 D CB 0.021 40.786 40.800 -0.058 0.000 0.919 123 D HN 0.297 nan 8.370 nan 0.000 0.526 124 Y N 0.635 120.942 120.300 0.012 0.000 2.509 124 Y HA 0.080 4.605 4.550 -0.042 0.000 0.293 124 Y C 1.946 177.775 175.900 -0.118 0.000 1.133 124 Y CA 0.523 58.423 58.100 -0.333 0.000 1.283 124 Y CB -0.065 38.132 38.460 -0.439 0.000 1.001 124 Y HN -0.085 nan 8.280 nan 0.000 0.555 125 A N 0.187 123.077 122.820 0.117 0.000 2.640 125 A HA 0.277 4.572 4.320 -0.042 0.000 0.282 125 A C 0.663 178.283 177.584 0.061 0.000 1.357 125 A CA 0.231 52.250 52.037 -0.031 0.000 0.946 125 A CB -1.069 17.785 19.000 -0.244 0.000 1.065 125 A HN 0.232 nan 8.150 nan 0.000 0.541 126 T N -5.306 109.345 114.554 0.163 0.000 2.930 126 T HA 0.552 4.877 4.350 -0.042 0.000 0.290 126 T C -2.296 172.496 174.700 0.153 0.000 1.052 126 T CA -1.870 60.315 62.100 0.142 0.000 1.017 126 T CB 1.609 70.560 68.868 0.139 0.000 1.137 126 T HN -0.112 nan 8.240 nan 0.000 0.511 127 P HA -0.050 nan 4.420 nan 0.000 0.217 127 P C 1.807 179.118 177.300 0.018 0.000 1.148 127 P CA 2.042 65.172 63.100 0.050 0.000 0.828 127 P CB -0.300 31.412 31.700 0.020 0.000 0.783 128 K N -1.111 119.279 120.400 -0.017 0.000 2.160 128 K HA -0.177 4.118 4.320 -0.042 0.000 0.206 128 K C 1.588 177.988 176.600 -0.333 0.000 1.047 128 K CA 1.752 57.922 56.287 -0.194 0.000 0.930 128 K CB -2.117 30.226 32.500 -0.262 0.000 0.720 128 K HN 0.336 nan 8.250 nan 0.000 0.450 129 W N 0.871 122.183 121.300 0.021 0.000 3.330 129 W HA 0.283 4.931 4.660 -0.020 0.000 0.348 129 W C 0.490 177.036 176.519 0.045 0.000 1.205 129 W CA -0.607 56.769 57.345 0.053 0.000 1.841 129 W CB 0.181 29.702 29.460 0.101 0.000 1.084 129 W HN 0.107 nan 8.180 nan 0.000 0.665 130 K N 0.853 121.342 120.400 0.149 0.000 2.453 130 K HA 0.206 4.501 4.320 -0.042 0.000 0.280 130 K C 1.345 178.007 176.600 0.103 0.000 1.045 130 K CA 1.361 57.712 56.287 0.107 0.000 1.059 130 K CB 0.019 32.548 32.500 0.049 0.000 0.901 130 K HN 0.236 nan 8.250 nan 0.000 0.475 131 G N 3.745 112.615 108.800 0.116 0.000 2.155 131 G HA2 -0.310 3.625 3.960 -0.042 0.000 0.257 131 G HA3 -0.310 3.625 3.960 -0.042 0.000 0.257 131 G C 0.397 175.388 174.900 0.151 0.000 0.983 131 G CA 0.822 45.985 45.100 0.105 0.000 0.676 131 G HN 0.724 nan 8.290 nan 0.000 0.528 132 K N -1.292 119.250 120.400 0.237 0.000 2.477 132 K HA 0.414 4.708 4.320 -0.042 0.000 0.208 132 K C -0.251 176.623 176.600 0.457 0.000 1.117 132 K CA -0.342 56.139 56.287 0.324 0.000 1.039 132 K CB 1.075 33.754 32.500 0.297 0.000 0.937 132 K HN 0.307 nan 8.250 nan 0.000 0.570 133 I N 0.814 121.601 120.570 0.361 0.000 2.439 133 I HA 0.337 4.482 4.170 -0.042 0.000 0.285 133 I C -0.354 175.901 176.117 0.231 0.000 1.021 133 I CA -0.650 60.785 61.300 0.225 0.000 1.091 133 I CB 1.326 39.372 38.000 0.076 0.000 1.242 133 I HN 0.038 nan 8.210 nan 0.000 0.439 134 G N 6.653 115.590 108.800 0.228 0.000 2.444 134 G HA2 0.478 4.413 3.960 -0.042 0.000 0.268 134 G HA3 0.478 4.413 3.960 -0.042 0.000 0.268 134 G C -1.445 173.625 174.900 0.284 0.000 1.203 134 G CA -0.154 45.140 45.100 0.324 0.000 0.835 134 G HN 0.719 nan 8.290 nan 0.000 0.543 135 Y N -1.556 118.791 120.300 0.078 0.000 2.609 135 Y HA 0.629 5.153 4.550 -0.043 0.000 0.336 135 Y C -1.165 174.674 175.900 -0.101 0.000 1.129 135 Y CA -1.758 56.338 58.100 -0.007 0.000 1.040 135 Y CB 1.442 39.874 38.460 -0.047 0.000 1.310 135 Y HN 0.392 nan 8.280 nan 0.000 0.460 136 V N 2.762 122.575 119.914 -0.168 0.000 2.327 136 V HA 0.197 4.292 4.120 -0.042 0.000 0.272 136 V C 0.709 176.491 176.094 -0.520 0.000 1.019 136 V CA 0.123 62.246 62.300 -0.295 0.000 0.814 136 V CB 0.404 32.158 31.823 -0.114 0.000 1.040 136 V HN 1.021 nan 8.190 nan 0.000 0.440 137 S N 1.852 117.142 115.700 -0.685 0.000 2.447 137 S HA -0.150 4.295 4.470 -0.042 0.000 0.233 137 S C 1.720 176.115 174.600 -0.343 0.000 1.006 137 S CA 1.328 58.998 58.200 -0.884 0.000 0.957 137 S CB -0.326 62.618 63.200 -0.427 0.000 0.773 137 S HN 0.851 nan 8.310 nan 0.000 0.507 138 T N -0.317 114.118 114.554 -0.199 0.000 3.129 138 T HA 0.204 4.529 4.350 -0.042 0.000 0.251 138 T C 0.768 175.472 174.700 0.006 0.000 1.117 138 T CA 0.236 62.299 62.100 -0.061 0.000 1.034 138 T CB -0.320 68.509 68.868 -0.064 0.000 0.968 138 T HN 0.415 nan 8.240 nan 0.000 0.526 139 S N 0.308 116.023 115.700 0.025 0.000 2.565 139 S HA 0.511 4.956 4.470 -0.042 0.000 0.276 139 S C 1.779 176.477 174.600 0.163 0.000 1.326 139 S CA -0.153 58.104 58.200 0.096 0.000 1.045 139 S CB 0.936 64.202 63.200 0.111 0.000 0.918 139 S HN 0.343 nan 8.310 nan 0.000 0.505 140 G N 2.888 111.762 108.800 0.123 0.000 2.446 140 G HA2 -0.100 3.835 3.960 -0.042 0.000 0.217 140 G HA3 -0.100 3.835 3.960 -0.042 0.000 0.217 140 G C 1.562 176.533 174.900 0.118 0.000 1.168 140 G CA 0.787 45.951 45.100 0.107 0.000 0.771 140 G HN 1.126 nan 8.290 nan 0.000 0.551 141 A N 0.026 122.923 122.820 0.127 0.000 2.015 141 A HA 0.141 4.436 4.320 -0.042 0.000 0.219 141 A C 2.117 179.786 177.584 0.141 0.000 1.163 141 A CA 1.335 53.435 52.037 0.105 0.000 0.646 141 A CB -0.461 18.602 19.000 0.105 0.000 0.806 141 A HN 0.409 nan 8.150 nan 0.000 0.448 142 F N -0.105 119.893 119.950 0.081 0.000 2.134 142 F HA -0.138 4.363 4.527 -0.043 0.000 0.299 142 F C 1.817 177.684 175.800 0.112 0.000 1.097 142 F CA 1.654 59.728 58.000 0.124 0.000 1.264 142 F CB -0.124 38.962 39.000 0.143 0.000 1.001 142 F HN 0.213 nan 8.300 nan 0.000 0.479 143 L N 0.744 122.126 121.223 0.265 0.000 2.046 143 L HA -0.184 4.131 4.340 -0.042 0.000 0.208 143 L C 2.318 179.191 176.870 0.005 0.000 1.077 143 L CA 1.790 56.715 54.840 0.141 0.000 0.747 143 L CB -0.912 41.233 42.059 0.144 0.000 0.896 143 L HN 0.087 nan 8.230 nan 0.000 0.432 144 E N -0.756 119.444 120.200 -0.001 0.000 2.153 144 E HA -0.285 4.040 4.350 -0.042 0.000 0.194 144 E C 2.079 178.613 176.600 -0.110 0.000 0.988 144 E CA 1.184 57.557 56.400 -0.045 0.000 0.811 144 E CB -0.174 29.508 29.700 -0.030 0.000 0.746 144 E HN 0.572 nan 8.360 nan 0.000 0.466 145 Q N 0.889 120.594 119.800 -0.160 0.000 2.079 145 Q HA -0.091 4.224 4.340 -0.042 0.000 0.200 145 Q C 2.126 177.917 176.000 -0.348 0.000 0.974 145 Q CA 1.192 56.831 55.803 -0.273 0.000 0.840 145 Q CB -0.174 28.367 28.738 -0.327 0.000 0.898 145 Q HN 0.087 nan 8.270 nan 0.000 0.430 146 V N -0.497 119.235 119.914 -0.303 0.000 2.358 146 V HA -0.215 3.879 4.120 -0.042 0.000 0.246 146 V C 2.268 178.247 176.094 -0.193 0.000 1.047 146 V CA 1.514 63.678 62.300 -0.227 0.000 1.035 146 V CB -0.551 31.211 31.823 -0.101 0.000 0.658 146 V HN 0.262 nan 8.190 nan 0.000 0.452 147 V N 0.474 120.294 119.914 -0.156 0.000 2.287 147 V HA -0.292 3.803 4.120 -0.042 0.000 0.248 147 V C 2.717 178.723 176.094 -0.147 0.000 1.053 147 V CA 2.181 64.395 62.300 -0.143 0.000 1.027 147 V CB -1.172 30.597 31.823 -0.091 0.000 0.646 147 V HN 0.567 nan 8.190 nan 0.000 0.447 148 A N -0.502 122.225 122.820 -0.154 0.000 1.902 148 A HA -0.133 4.162 4.320 -0.042 0.000 0.217 148 A C 2.229 179.707 177.584 -0.177 0.000 1.181 148 A CA 1.680 53.629 52.037 -0.147 0.000 0.623 148 A CB -0.505 18.404 19.000 -0.152 0.000 0.818 148 A HN 0.496 nan 8.150 nan 0.000 0.443 149 L N -0.564 120.512 121.223 -0.246 0.000 2.017 149 L HA -0.181 4.134 4.340 -0.042 0.000 0.208 149 L C 2.906 179.675 176.870 -0.168 0.000 1.073 149 L CA 1.530 56.216 54.840 -0.256 0.000 0.745 149 L CB -0.463 41.368 42.059 -0.380 0.000 0.894 149 L HN 0.335 nan 8.230 nan 0.000 0.432 150 S N -0.304 115.298 115.700 -0.162 0.000 2.359 150 S HA -0.212 4.233 4.470 -0.042 0.000 0.224 150 S C 1.937 176.482 174.600 -0.092 0.000 1.035 150 S CA 1.420 59.540 58.200 -0.133 0.000 1.018 150 S CB -0.126 62.939 63.200 -0.224 0.000 0.876 150 S HN 0.353 nan 8.310 nan 0.000 0.448 151 K N 0.433 120.777 120.400 -0.093 0.000 2.057 151 K HA 0.065 4.360 4.320 -0.042 0.000 0.206 151 K C 2.120 178.690 176.600 -0.050 0.000 1.050 151 K CA 1.211 57.464 56.287 -0.058 0.000 0.935 151 K CB -0.178 32.290 32.500 -0.052 0.000 0.715 151 K HN 0.358 nan 8.250 nan 0.000 0.439 152 M N -0.032 119.526 119.600 -0.070 0.000 2.394 152 M HA -0.027 4.427 4.480 -0.042 0.000 0.266 152 M C 1.280 177.547 176.300 -0.055 0.000 1.098 152 M CA 1.136 56.399 55.300 -0.062 0.000 1.149 152 M CB 0.451 33.002 32.600 -0.082 0.000 1.369 152 M HN -0.125 nan 8.290 nan 0.000 0.450 153 K N -0.239 120.122 120.400 -0.066 0.000 2.440 153 K HA 0.374 4.669 4.320 -0.042 0.000 0.207 153 K C 0.409 176.990 176.600 -0.032 0.000 1.112 153 K CA 0.541 56.796 56.287 -0.052 0.000 1.036 153 K CB 1.134 33.590 32.500 -0.075 0.000 0.935 153 K HN 0.349 nan 8.250 nan 0.000 0.564 154 G N 1.992 110.774 108.800 -0.030 0.000 2.730 154 G HA2 -0.195 3.740 3.960 -0.042 0.000 0.686 154 G HA3 -0.195 3.740 3.960 -0.042 0.000 0.686 154 G C -0.196 174.704 174.900 0.000 0.000 1.343 154 G CA -0.239 44.858 45.100 -0.006 0.000 0.826 154 G HN -0.005 nan 8.290 nan 0.000 0.582 155 D N 0.828 121.250 120.400 0.037 0.000 2.178 155 D HA 0.033 4.648 4.640 -0.042 0.000 0.201 155 D C 2.743 179.081 176.300 0.064 0.000 0.980 155 D CA 2.557 56.597 54.000 0.068 0.000 0.842 155 D CB -0.149 40.743 40.800 0.153 0.000 0.948 155 D HN 0.929 nan 8.370 nan 0.000 0.472 156 K N 0.658 121.089 120.400 0.050 0.000 2.057 156 K HA -0.048 4.247 4.320 -0.042 0.000 0.206 156 K C 2.285 178.915 176.600 0.050 0.000 1.050 156 K CA 1.107 57.423 56.287 0.048 0.000 0.935 156 K CB -1.100 31.422 32.500 0.037 0.000 0.715 156 K HN 0.100 nan 8.250 nan 0.000 0.439 157 V N 0.859 120.793 119.914 0.034 0.000 2.307 157 V HA -0.155 3.940 4.120 -0.042 0.000 0.245 157 V C 2.934 179.061 176.094 0.055 0.000 1.045 157 V CA 1.814 64.133 62.300 0.032 0.000 1.024 157 V CB -0.606 31.214 31.823 -0.005 0.000 0.651 157 V HN 0.672 nan 8.190 nan 0.000 0.449 158 A N -0.170 122.665 122.820 0.025 0.000 1.883 158 A HA -0.226 4.069 4.320 -0.042 0.000 0.217 158 A C 2.172 179.844 177.584 0.146 0.000 1.186 158 A CA 2.227 54.293 52.037 0.047 0.000 0.624 158 A CB -0.644 18.343 19.000 -0.021 0.000 0.822 158 A HN 0.452 nan 8.150 nan 0.000 0.444 159 L N 0.463 121.753 121.223 0.111 0.000 2.046 159 L HA -0.166 4.149 4.340 -0.042 0.000 0.208 159 L C 2.024 178.963 176.870 0.114 0.000 1.077 159 L CA 2.582 57.490 54.840 0.114 0.000 0.747 159 L CB -0.828 41.286 42.059 0.092 0.000 0.896 159 L HN 0.515 nan 8.230 nan 0.000 0.432 160 N N -1.389 117.379 118.700 0.112 0.000 2.149 160 N HA -0.299 4.416 4.740 -0.042 0.000 0.188 160 N C 1.692 177.288 175.510 0.143 0.000 1.019 160 N CA 1.726 54.838 53.050 0.104 0.000 0.857 160 N CB -0.478 38.064 38.487 0.092 0.000 0.997 160 N HN 0.551 nan 8.380 nan 0.000 0.426 161 W N 0.841 122.130 121.300 -0.019 0.000 2.355 161 W HA -0.009 4.624 4.660 -0.045 0.000 0.309 161 W C 1.773 178.267 176.519 -0.041 0.000 1.206 161 W CA 1.206 58.532 57.345 -0.033 0.000 1.284 161 W CB -0.497 28.931 29.460 -0.053 0.000 1.145 161 W HN 0.088 nan 8.180 nan 0.000 0.502 162 L N 0.554 121.833 121.223 0.094 0.000 2.017 162 L HA -0.235 4.080 4.340 -0.042 0.000 0.208 162 L C 2.525 179.315 176.870 -0.134 0.000 1.073 162 L CA 1.745 56.538 54.840 -0.077 0.000 0.745 162 L CB -0.911 41.207 42.059 0.098 0.000 0.894 162 L HN -0.112 nan 8.230 nan 0.000 0.432 163 K N -0.071 120.303 120.400 -0.043 0.000 2.103 163 K HA -0.135 4.160 4.320 -0.042 0.000 0.207 163 K C 2.119 178.668 176.600 -0.085 0.000 1.048 163 K CA 1.304 57.565 56.287 -0.043 0.000 0.930 163 K CB -0.499 32.002 32.500 0.001 0.000 0.716 163 K HN 0.422 nan 8.250 nan 0.000 0.444 164 G N 1.152 109.889 108.800 -0.106 0.000 2.422 164 G HA2 -0.200 3.735 3.960 -0.042 0.000 0.218 164 G HA3 -0.200 3.735 3.960 -0.042 0.000 0.218 164 G C 1.448 176.212 174.900 -0.226 0.000 1.140 164 G CA 0.438 45.465 45.100 -0.121 0.000 0.775 164 G HN 0.093 nan 8.290 nan 0.000 0.545 165 L N -0.197 120.766 121.223 -0.434 0.000 2.072 165 L HA 0.024 4.339 4.340 -0.042 0.000 0.205 165 L C 2.756 179.369 176.870 -0.428 0.000 1.079 165 L CA 1.293 55.748 54.840 -0.642 0.000 0.752 165 L CB -0.274 41.083 42.059 -1.170 0.000 0.906 165 L HN 0.181 nan 8.230 nan 0.000 0.436 166 K N 0.849 121.088 120.400 -0.267 0.000 2.044 166 K HA -0.271 4.024 4.320 -0.042 0.000 0.210 166 K C 1.992 178.570 176.600 -0.037 0.000 1.049 166 K CA 1.919 58.158 56.287 -0.081 0.000 0.927 166 K CB -0.125 32.346 32.500 -0.048 0.000 0.713 166 K HN 0.288 nan 8.250 nan 0.000 0.443 167 E N -0.840 119.329 120.200 -0.052 0.000 2.072 167 E HA -0.114 4.211 4.350 -0.042 0.000 0.190 167 E C 1.183 177.783 176.600 0.001 0.000 0.982 167 E CA 1.118 57.507 56.400 -0.018 0.000 0.803 167 E CB 0.088 29.779 29.700 -0.015 0.000 0.755 167 E HN 0.353 nan 8.360 nan 0.000 0.453 168 N N -0.339 118.357 118.700 -0.007 0.000 2.348 168 N HA 0.070 4.785 4.740 -0.042 0.000 0.183 168 N C 0.434 175.995 175.510 0.085 0.000 1.094 168 N CA 0.538 53.615 53.050 0.045 0.000 0.885 168 N CB 0.936 39.465 38.487 0.070 0.000 1.065 168 N HN 0.042 nan 8.380 nan 0.000 0.472 169 G N 0.549 109.388 108.800 0.065 0.000 2.502 169 G HA2 0.423 4.358 3.960 -0.042 0.000 0.305 169 G HA3 0.423 4.358 3.960 -0.042 0.000 0.305 169 G C -0.486 174.560 174.900 0.243 0.000 1.190 169 G CA -0.312 44.910 45.100 0.205 0.000 0.933 169 G HN -0.039 nan 8.290 nan 0.000 0.503 170 K N 0.014 120.514 120.400 0.166 0.000 2.265 170 K HA 0.328 4.623 4.320 -0.042 0.000 0.267 170 K C -0.844 175.422 176.600 -0.555 0.000 0.994 170 K CA -0.645 55.553 56.287 -0.148 0.000 0.860 170 K CB 2.031 34.442 32.500 -0.148 0.000 1.099 170 K HN 0.267 nan 8.250 nan 0.000 0.448 171 L N 4.204 124.970 121.223 -0.762 0.000 2.331 171 L HA 0.288 4.603 4.340 -0.042 0.000 0.278 171 L C -1.419 174.862 176.870 -0.981 0.000 1.106 171 L CA 0.248 54.470 54.840 -1.031 0.000 0.824 171 L CB 0.043 41.675 42.059 -0.712 0.000 1.142 171 L HN 0.423 nan 8.230 nan 0.000 0.443 172 Y N 3.274 123.311 120.300 -0.438 0.000 2.485 172 Y HA 0.574 5.097 4.550 -0.044 0.000 0.345 172 Y C 0.948 176.695 175.900 -0.256 0.000 0.998 172 Y CA -0.248 57.687 58.100 -0.274 0.000 1.059 172 Y CB 1.930 40.259 38.460 -0.219 0.000 1.234 172 Y HN 0.693 nan 8.280 nan 0.000 0.461 173 A N 1.801 124.603 122.820 -0.030 0.000 1.968 173 A HA 0.308 4.603 4.320 -0.042 0.000 0.217 173 A C 1.142 178.684 177.584 -0.070 0.000 1.169 173 A CA 1.843 53.837 52.037 -0.071 0.000 0.638 173 A CB -0.444 18.527 19.000 -0.048 0.000 0.812 173 A HN 0.688 nan 8.150 nan 0.000 0.446 174 K N -1.328 119.034 120.400 -0.063 0.000 2.533 174 K HA 0.524 4.819 4.320 -0.042 0.000 0.272 174 K C 0.217 176.707 176.600 -0.183 0.000 0.985 174 K CA -0.090 56.133 56.287 -0.107 0.000 0.876 174 K CB 0.081 32.524 32.500 -0.094 0.000 1.452 174 K HN 0.062 nan 8.250 nan 0.000 0.439 175 N N 0.570 119.085 118.700 -0.308 0.000 2.120 175 N HA -0.180 4.535 4.740 -0.042 0.000 0.188 175 N C 1.954 177.135 175.510 -0.548 0.000 1.024 175 N CA 2.153 54.884 53.050 -0.532 0.000 0.852 175 N CB -0.094 37.761 38.487 -1.053 0.000 1.003 175 N HN 0.800 nan 8.380 nan 0.000 0.424 176 S N 0.509 115.923 115.700 -0.476 0.000 2.368 176 S HA -0.078 4.367 4.470 -0.042 0.000 0.225 176 S C 2.231 176.705 174.600 -0.210 0.000 1.030 176 S CA 1.178 59.214 58.200 -0.275 0.000 0.999 176 S CB -0.801 62.316 63.200 -0.139 0.000 0.844 176 S HN 0.045 nan 8.310 nan 0.000 0.459 177 V N 2.624 122.421 119.914 -0.195 0.000 2.343 177 V HA -0.089 4.006 4.120 -0.042 0.000 0.247 177 V C 3.158 179.025 176.094 -0.379 0.000 1.051 177 V CA 1.604 63.793 62.300 -0.185 0.000 1.036 177 V CB -1.554 30.223 31.823 -0.077 0.000 0.654 177 V HN 0.682 nan 8.190 nan 0.000 0.451 178 A N -0.061 122.494 122.820 -0.441 0.000 1.902 178 A HA -0.178 4.117 4.320 -0.042 0.000 0.217 178 A C 2.156 179.479 177.584 -0.436 0.000 1.181 178 A CA 1.982 53.614 52.037 -0.674 0.000 0.623 178 A CB -0.556 18.236 19.000 -0.347 0.000 0.818 178 A HN 0.446 nan 8.150 nan 0.000 0.443 179 L N -0.352 120.709 121.223 -0.272 0.000 2.046 179 L HA -0.134 4.181 4.340 -0.042 0.000 0.208 179 L C 2.821 179.609 176.870 -0.137 0.000 1.077 179 L CA 3.023 57.776 54.840 -0.145 0.000 0.747 179 L CB -1.228 40.789 42.059 -0.069 0.000 0.896 179 L HN 0.506 nan 8.230 nan 0.000 0.432 180 Q N -0.603 119.099 119.800 -0.164 0.000 2.170 180 Q HA -0.042 4.272 4.340 -0.042 0.000 0.203 180 Q C 2.330 178.246 176.000 -0.140 0.000 0.976 180 Q CA 1.968 57.696 55.803 -0.124 0.000 0.858 180 Q CB -1.396 27.277 28.738 -0.108 0.000 0.907 180 Q HN 0.749 nan 8.270 nan 0.000 0.433 181 A N -0.032 122.634 122.820 -0.256 0.000 1.969 181 A HA 0.060 4.354 4.320 -0.042 0.000 0.218 181 A C 2.531 180.041 177.584 -0.125 0.000 1.169 181 A CA 1.611 53.507 52.037 -0.236 0.000 0.635 181 A CB -0.333 18.334 19.000 -0.554 0.000 0.810 181 A HN 0.516 nan 8.150 nan 0.000 0.445 182 V N 0.041 119.879 119.914 -0.127 0.000 2.323 182 V HA -0.174 3.921 4.120 -0.042 0.000 0.244 182 V C 2.510 178.602 176.094 -0.004 0.000 1.041 182 V CA 1.898 64.177 62.300 -0.035 0.000 1.025 182 V CB -0.689 31.117 31.823 -0.028 0.000 0.656 182 V HN 0.488 nan 8.190 nan 0.000 0.451 183 E N 0.752 120.941 120.200 -0.018 0.000 2.118 183 E HA -0.191 4.134 4.350 -0.042 0.000 0.195 183 E C 1.696 178.299 176.600 0.005 0.000 0.992 183 E CA 1.175 57.575 56.400 -0.000 0.000 0.804 183 E CB -0.365 29.326 29.700 -0.015 0.000 0.741 183 E HN 0.564 nan 8.360 nan 0.000 0.458 184 N N -0.625 118.071 118.700 -0.007 0.000 2.322 184 N HA 0.039 4.754 4.740 -0.042 0.000 0.194 184 N C 0.954 176.474 175.510 0.017 0.000 1.126 184 N CA 0.832 53.883 53.050 0.002 0.000 0.845 184 N CB 1.012 39.494 38.487 -0.008 0.000 0.976 184 N HN 0.262 nan 8.380 nan 0.000 0.475 185 G N 0.947 109.764 108.800 0.027 0.000 2.159 185 G HA2 -0.311 3.623 3.960 -0.042 0.000 0.256 185 G HA3 -0.311 3.623 3.960 -0.042 0.000 0.256 185 G C 0.864 175.795 174.900 0.052 0.000 0.977 185 G CA 0.421 45.547 45.100 0.043 0.000 0.652 185 G HN 0.436 nan 8.290 nan 0.000 0.531 186 E N -1.093 119.136 120.200 0.050 0.000 2.107 186 E HA 0.245 4.570 4.350 -0.042 0.000 0.191 186 E C 0.878 177.546 176.600 0.112 0.000 0.982 186 E CA 1.270 57.717 56.400 0.078 0.000 0.809 186 E CB 0.487 30.243 29.700 0.094 0.000 0.756 186 E HN 0.541 nan 8.360 nan 0.000 0.459 187 V N 1.007 120.987 119.914 0.110 0.000 2.851 187 V HA 0.151 4.246 4.120 -0.042 0.000 0.307 187 V C -2.243 173.936 176.094 0.141 0.000 1.129 187 V CA -1.715 60.676 62.300 0.152 0.000 0.932 187 V CB 2.468 34.421 31.823 0.216 0.000 1.024 187 V HN -0.110 nan 8.190 nan 0.000 0.426 188 P HA 0.262 nan 4.420 nan 0.000 0.240 188 P C -0.020 177.438 177.300 0.263 0.000 1.190 188 P CA 0.659 63.888 63.100 0.215 0.000 0.781 188 P CB 0.629 32.469 31.700 0.233 0.000 0.931 189 A N -0.880 122.089 122.820 0.249 0.000 2.606 189 A HA 0.761 5.056 4.320 -0.042 0.000 0.293 189 A C -1.666 175.944 177.584 0.043 0.000 1.082 189 A CA -0.262 51.867 52.037 0.153 0.000 0.685 189 A CB 1.511 20.598 19.000 0.145 0.000 1.284 189 A HN 0.120 nan 8.150 nan 0.000 0.408 190 A N 0.421 123.212 122.820 -0.049 0.000 2.574 190 A HA 0.685 4.980 4.320 -0.042 0.000 0.297 190 A C -1.279 176.233 177.584 -0.120 0.000 1.062 190 A CA -0.508 51.496 52.037 -0.056 0.000 0.686 190 A CB 0.801 19.775 19.000 -0.042 0.000 1.285 190 A HN 1.015 nan 8.150 nan 0.000 0.403 191 L N 2.259 123.441 121.223 -0.068 0.000 2.319 191 L HA 0.632 4.947 4.340 -0.042 0.000 0.280 191 L C 0.009 176.900 176.870 0.036 0.000 1.099 191 L CA 0.112 54.928 54.840 -0.040 0.000 0.828 191 L CB 0.665 42.777 42.059 0.087 0.000 1.150 191 L HN 0.778 nan 8.230 nan 0.000 0.442 192 I N 2.163 122.740 120.570 0.011 0.000 3.464 192 I HA 0.424 4.569 4.170 -0.042 0.000 0.317 192 I C -1.274 174.901 176.117 0.098 0.000 1.229 192 I CA -0.700 60.637 61.300 0.061 0.000 0.926 192 I CB 2.475 40.491 38.000 0.027 0.000 1.341 192 I HN 0.525 nan 8.210 nan 0.000 0.479 193 N N 1.972 120.808 118.700 0.227 0.000 2.404 193 N HA 0.295 5.010 4.740 -0.042 0.000 0.297 193 N C 0.066 175.685 175.510 0.182 0.000 1.163 193 N CA -0.570 52.593 53.050 0.189 0.000 0.864 193 N CB 1.000 39.609 38.487 0.205 0.000 1.247 193 N HN 0.657 nan 8.380 nan 0.000 0.510 194 N N 0.191 118.984 118.700 0.156 0.000 2.309 194 N HA -0.129 4.586 4.740 -0.042 0.000 0.182 194 N C 1.124 176.790 175.510 0.259 0.000 1.018 194 N CA 0.920 54.140 53.050 0.284 0.000 0.876 194 N CB -0.099 38.711 38.487 0.537 0.000 0.972 194 N HN 0.516 nan 8.380 nan 0.000 0.434 195 A N 0.757 123.548 122.820 -0.049 0.000 1.930 195 A HA -0.083 4.212 4.320 -0.042 0.000 0.217 195 A C 1.766 179.225 177.584 -0.208 0.000 1.175 195 A CA 0.797 52.697 52.037 -0.229 0.000 0.627 195 A CB -0.930 17.787 19.000 -0.472 0.000 0.815 195 A HN 0.321 nan 8.150 nan 0.000 0.443 196 Y N -2.105 118.228 120.300 0.054 0.000 2.128 196 Y HA -0.249 4.276 4.550 -0.043 0.000 0.284 196 Y C 2.270 178.199 175.900 0.049 0.000 1.154 196 Y CA 1.469 59.586 58.100 0.029 0.000 1.149 196 Y CB -0.923 37.551 38.460 0.024 0.000 0.976 196 Y HN 0.595 nan 8.280 nan 0.000 0.505 197 W N -0.684 120.658 121.300 0.070 0.000 2.381 197 W HA -0.221 4.416 4.660 -0.038 0.000 0.301 197 W C 1.838 178.309 176.519 -0.081 0.000 1.205 197 W CA 1.499 58.806 57.345 -0.064 0.000 1.285 197 W CB -0.719 28.628 29.460 -0.188 0.000 1.133 197 W HN 0.064 nan 8.180 nan 0.000 0.521 198 Y N 1.106 121.543 120.300 0.228 0.000 2.293 198 Y HA -0.231 4.294 4.550 -0.040 0.000 0.291 198 Y C 2.395 178.318 175.900 0.039 0.000 1.137 198 Y CA 1.850 60.025 58.100 0.126 0.000 1.202 198 Y CB -0.976 37.583 38.460 0.165 0.000 0.990 198 Y HN -0.017 nan 8.280 nan 0.000 0.537 199 N N -0.108 118.664 118.700 0.121 0.000 2.106 199 N HA -0.152 4.562 4.740 -0.042 0.000 0.188 199 N C 1.910 177.428 175.510 0.014 0.000 1.029 199 N CA 1.058 54.184 53.050 0.127 0.000 0.848 199 N CB -0.728 37.774 38.487 0.024 0.000 1.007 199 N HN 0.296 nan 8.380 nan 0.000 0.423 200 L N 1.079 122.233 121.223 -0.116 0.000 2.093 200 L HA 0.018 4.333 4.340 -0.042 0.000 0.208 200 L C 2.068 178.752 176.870 -0.309 0.000 1.085 200 L CA 1.387 56.108 54.840 -0.198 0.000 0.755 200 L CB -0.716 41.197 42.059 -0.243 0.000 0.904 200 L HN 0.116 nan 8.230 nan 0.000 0.435 201 A N -0.856 121.647 122.820 -0.527 0.000 1.898 201 A HA -0.220 4.075 4.320 -0.042 0.000 0.216 201 A C 2.456 179.898 177.584 -0.236 0.000 1.181 201 A CA 1.803 53.503 52.037 -0.562 0.000 0.620 201 A CB -0.551 17.836 19.000 -1.022 0.000 0.819 201 A HN 0.435 nan 8.150 nan 0.000 0.442 202 K N -0.098 120.240 120.400 -0.103 0.000 2.057 202 K HA -0.199 4.095 4.320 -0.042 0.000 0.206 202 K C 2.085 178.636 176.600 -0.082 0.000 1.050 202 K CA 1.748 57.995 56.287 -0.068 0.000 0.935 202 K CB -0.081 32.382 32.500 -0.062 0.000 0.715 202 K HN 0.753 nan 8.250 nan 0.000 0.439 203 E N 0.070 120.231 120.200 -0.064 0.000 2.107 203 E HA -0.122 4.203 4.350 -0.042 0.000 0.191 203 E C 1.560 178.120 176.600 -0.066 0.000 0.982 203 E CA 1.122 57.490 56.400 -0.054 0.000 0.809 203 E CB 0.172 29.855 29.700 -0.028 0.000 0.756 203 E HN -0.048 nan 8.360 nan 0.000 0.459 204 K N 0.089 120.433 120.400 -0.094 0.000 2.348 204 K HA 0.248 4.543 4.320 -0.042 0.000 0.194 204 K C 0.368 176.917 176.600 -0.085 0.000 1.052 204 K CA 0.763 56.997 56.287 -0.088 0.000 1.004 204 K CB 1.031 33.467 32.500 -0.107 0.000 0.873 204 K HN 0.280 nan 8.250 nan 0.000 0.523 205 G N 1.217 109.954 108.800 -0.104 0.000 3.322 205 G HA2 -0.209 3.726 3.960 -0.042 0.000 0.686 205 G HA3 -0.209 3.726 3.960 -0.042 0.000 0.686 205 G C 0.426 175.263 174.900 -0.105 0.000 1.015 205 G CA -0.032 45.018 45.100 -0.084 0.000 0.826 205 G HN -0.022 nan 8.290 nan 0.000 0.538 206 V N 2.162 122.017 119.914 -0.099 0.000 2.469 206 V HA -0.127 3.968 4.120 -0.042 0.000 0.251 206 V C 2.398 178.483 176.094 -0.014 0.000 1.064 206 V CA 3.030 65.282 62.300 -0.081 0.000 1.066 206 V CB -0.237 31.604 31.823 0.030 0.000 0.667 206 V HN 0.835 nan 8.190 nan 0.000 0.461 207 E N 0.150 120.354 120.200 0.008 0.000 2.265 207 E HA -0.157 4.168 4.350 -0.042 0.000 0.196 207 E C 1.179 177.793 176.600 0.024 0.000 0.996 207 E CA 1.073 57.493 56.400 0.033 0.000 0.832 207 E CB -0.201 29.520 29.700 0.034 0.000 0.756 207 E HN 0.682 nan 8.360 nan 0.000 0.491 208 N N 0.258 118.952 118.700 -0.010 0.000 2.270 208 N HA 0.098 4.812 4.740 -0.042 0.000 0.198 208 N C -0.002 175.494 175.510 -0.024 0.000 1.117 208 N CA 0.269 53.311 53.050 -0.013 0.000 0.845 208 N CB 0.738 39.209 38.487 -0.028 0.000 0.980 208 N HN 0.098 nan 8.380 nan 0.000 0.486 209 L N 0.329 121.533 121.223 -0.032 0.000 2.334 209 L HA 0.390 4.705 4.340 -0.042 0.000 0.276 209 L C 1.409 178.277 176.870 -0.003 0.000 1.014 209 L CA -0.469 54.350 54.840 -0.035 0.000 0.815 209 L CB 1.618 43.624 42.059 -0.088 0.000 1.268 209 L HN -0.102 nan 8.230 nan 0.000 0.428 210 K N 1.106 121.522 120.400 0.026 0.000 2.361 210 K HA 0.098 4.393 4.320 -0.042 0.000 0.196 210 K C 0.890 177.475 176.600 -0.025 0.000 1.039 210 K CA 0.850 57.189 56.287 0.087 0.000 1.001 210 K CB -0.055 32.513 32.500 0.112 0.000 0.795 210 K HN 0.738 nan 8.250 nan 0.000 0.495 211 S N 0.292 115.973 115.700 -0.033 0.000 2.617 211 S HA 0.797 5.242 4.470 -0.042 0.000 0.283 211 S C -0.197 174.293 174.600 -0.184 0.000 1.189 211 S CA -0.936 57.206 58.200 -0.097 0.000 1.036 211 S CB 1.728 64.962 63.200 0.056 0.000 1.014 211 S HN 0.316 nan 8.310 nan 0.000 0.522 212 R N 0.157 120.245 120.500 -0.687 0.000 2.869 212 R HA 0.597 4.912 4.340 -0.042 0.000 0.263 212 R C -1.153 174.498 176.300 -1.082 0.000 1.066 212 R CA -0.857 54.680 56.100 -0.939 0.000 0.960 212 R CB 0.937 30.759 30.300 -0.797 0.000 1.221 212 R HN 0.716 nan 8.270 nan 0.000 0.474 213 L N 0.914 121.590 121.223 -0.912 0.000 2.334 213 L HA 0.482 4.797 4.340 -0.042 0.000 0.276 213 L C -0.995 175.886 176.870 0.018 0.000 1.014 213 L CA -0.993 53.520 54.840 -0.545 0.000 0.815 213 L CB 1.444 43.064 42.059 -0.732 0.000 1.268 213 L HN 0.462 nan 8.230 nan 0.000 0.428 214 Y N 2.491 122.753 120.300 -0.064 0.000 2.341 214 Y HA 0.530 5.065 4.550 -0.026 0.000 0.338 214 Y C -1.233 174.572 175.900 -0.158 0.000 0.965 214 Y CA -0.920 57.201 58.100 0.036 0.000 1.108 214 Y CB 1.179 39.657 38.460 0.030 0.000 1.180 214 Y HN 0.259 nan 8.280 nan 0.000 0.458 215 F N 5.986 125.553 119.950 -0.637 0.000 2.427 215 F HA 0.325 4.826 4.527 -0.043 0.000 0.346 215 F C 0.808 176.150 175.800 -0.762 0.000 1.120 215 F CA -0.493 57.202 58.000 -0.510 0.000 1.033 215 F CB 1.670 40.499 39.000 -0.285 0.000 1.126 215 F HN 0.432 nan 8.300 nan 0.000 0.462 216 V N 4.969 124.699 119.914 -0.307 0.000 2.453 216 V HA -0.029 4.066 4.120 -0.042 0.000 0.247 216 V C 1.218 177.159 176.094 -0.255 0.000 1.048 216 V CA 1.343 63.520 62.300 -0.205 0.000 1.049 216 V CB -0.399 31.395 31.823 -0.048 0.000 0.672 216 V HN 0.964 nan 8.190 nan 0.000 0.457 217 R N -0.797 119.547 120.500 -0.259 0.000 3.906 217 R HA -0.306 4.009 4.340 -0.042 0.000 0.449 217 R C 0.649 176.624 176.300 -0.543 0.000 0.241 217 R CA 1.067 57.013 56.100 -0.257 0.000 1.420 217 R CB -1.643 28.593 30.300 -0.107 0.000 1.053 217 R HN 1.063 nan 8.270 nan 0.000 0.539 218 H N 0.339 119.376 119.070 -0.055 0.000 2.529 218 H HA -0.234 4.296 4.556 -0.043 0.000 0.319 218 H C -0.114 175.188 175.328 -0.043 0.000 1.072 218 H CA 1.432 57.454 56.048 -0.043 0.000 1.126 218 H CB -2.094 27.654 29.762 -0.024 0.000 1.474 218 H HN 0.549 nan 8.280 nan 0.000 0.406 219 Q N -2.383 117.328 119.800 -0.148 0.000 2.468 219 Q HA -0.297 4.018 4.340 -0.042 0.000 0.256 219 Q C -0.006 175.919 176.000 -0.125 0.000 0.984 219 Q CA 1.325 57.062 55.803 -0.109 0.000 1.110 219 Q CB -1.309 27.407 28.738 -0.036 0.000 1.527 219 Q HN 0.903 nan 8.270 nan 0.000 0.535 220 D N -0.048 120.195 120.400 -0.262 0.000 2.423 220 D HA 0.044 4.659 4.640 -0.042 0.000 0.238 220 D C -1.302 174.898 176.300 -0.166 0.000 1.142 220 D CA -1.369 52.511 54.000 -0.200 0.000 0.884 220 D CB 0.894 41.515 40.800 -0.298 0.000 1.199 220 D HN -0.166 nan 8.370 nan 0.000 0.438 221 P HA -0.051 nan 4.420 nan 0.000 0.218 221 P C 1.069 178.248 177.300 -0.202 0.000 1.146 221 P CA 1.166 64.153 63.100 -0.187 0.000 0.813 221 P CB 0.107 31.662 31.700 -0.242 0.000 0.778 222 G N -0.547 108.143 108.800 -0.184 0.000 2.679 222 G HA2 -0.030 3.905 3.960 -0.042 0.000 0.212 222 G HA3 -0.030 3.905 3.960 -0.042 0.000 0.212 222 G C 1.232 176.053 174.900 -0.132 0.000 1.137 222 G CA 0.536 45.547 45.100 -0.148 0.000 0.787 222 G HN 0.347 nan 8.290 nan 0.000 0.534 223 A N -0.048 122.683 122.820 -0.149 0.000 2.337 223 A HA 0.489 4.784 4.320 -0.042 0.000 0.227 223 A C 0.808 178.320 177.584 -0.120 0.000 1.259 223 A CA -0.537 51.420 52.037 -0.134 0.000 0.870 223 A CB -0.127 18.766 19.000 -0.179 0.000 0.927 223 A HN 0.320 nan 8.150 nan 0.000 0.497 224 L N 1.155 122.307 121.223 -0.117 0.000 2.601 224 L HA 0.123 4.438 4.340 -0.042 0.000 0.277 224 L C -0.352 176.449 176.870 -0.116 0.000 1.219 224 L CA 0.844 55.622 54.840 -0.104 0.000 0.915 224 L CB 0.382 42.374 42.059 -0.111 0.000 1.160 224 L HN 0.085 nan 8.230 nan 0.000 0.494 225 V N 5.154 124.981 119.914 -0.144 0.000 2.459 225 V HA 0.460 4.555 4.120 -0.042 0.000 0.295 225 V C 0.197 176.033 176.094 -0.430 0.000 1.029 225 V CA -0.543 61.582 62.300 -0.293 0.000 0.874 225 V CB 1.663 33.276 31.823 -0.350 0.000 0.985 225 V HN 0.881 nan 8.190 nan 0.000 0.438 226 S N 3.841 119.307 115.700 -0.390 0.000 2.489 226 S HA 0.695 5.139 4.470 -0.042 0.000 0.291 226 S C -1.033 173.308 174.600 -0.433 0.000 1.151 226 S CA -0.343 57.678 58.200 -0.298 0.000 1.082 226 S CB 0.688 63.803 63.200 -0.140 0.000 1.019 226 S HN 0.531 nan 8.310 nan 0.000 0.492 227 Y N 0.914 121.193 120.300 -0.034 0.000 2.360 227 Y HA 0.450 4.976 4.550 -0.041 0.000 0.337 227 Y C 0.770 176.609 175.900 -0.102 0.000 1.039 227 Y CA -0.611 57.465 58.100 -0.039 0.000 1.109 227 Y CB 1.399 39.861 38.460 0.003 0.000 1.201 227 Y HN 0.490 nan 8.280 nan 0.000 0.458 228 S N 0.997 116.714 115.700 0.028 0.000 2.654 228 S HA 0.884 5.329 4.470 -0.042 0.000 0.283 228 S C 0.177 174.761 174.600 -0.027 0.000 1.180 228 S CA -0.352 57.784 58.200 -0.107 0.000 1.021 228 S CB 1.647 64.735 63.200 -0.187 0.000 1.018 228 S HN 0.980 nan 8.310 nan 0.000 0.532 229 G N -0.343 108.412 108.800 -0.075 0.000 2.561 229 G HA2 0.721 4.656 3.960 -0.042 0.000 0.310 229 G HA3 0.721 4.656 3.960 -0.042 0.000 0.310 229 G C -1.951 173.099 174.900 0.250 0.000 1.292 229 G CA -0.083 45.112 45.100 0.158 0.000 0.811 229 G HN 0.996 nan 8.290 nan 0.000 0.482 230 A N -1.630 121.399 122.820 0.349 0.000 2.587 230 A HA 1.078 5.372 4.320 -0.042 0.000 0.293 230 A C -0.534 177.042 177.584 -0.013 0.000 1.087 230 A CA 0.163 52.392 52.037 0.321 0.000 0.692 230 A CB 1.518 20.678 19.000 0.268 0.000 1.291 230 A HN 2.486 nan 8.150 nan 0.000 0.407 231 A N 0.026 122.865 122.820 0.031 0.000 2.572 231 A HA 0.695 4.990 4.320 -0.042 0.000 0.295 231 A C -1.196 176.449 177.584 0.101 0.000 1.072 231 A CA -0.438 51.551 52.037 -0.081 0.000 0.691 231 A CB 1.181 20.004 19.000 -0.294 0.000 1.291 231 A HN 1.461 nan 8.150 nan 0.000 0.404 232 V N 2.875 122.823 119.914 0.058 0.000 2.465 232 V HA 0.284 4.379 4.120 -0.042 0.000 0.279 232 V C -0.068 176.061 176.094 0.059 0.000 1.045 232 V CA -0.700 61.642 62.300 0.070 0.000 0.938 232 V CB 1.274 33.123 31.823 0.045 0.000 0.986 232 V HN 0.703 nan 8.190 nan 0.000 0.467 233 L N 4.558 125.809 121.223 0.047 0.000 2.367 233 L HA 0.235 4.550 4.340 -0.042 0.000 0.275 233 L C 1.522 178.398 176.870 0.010 0.000 1.129 233 L CA 0.516 55.367 54.840 0.020 0.000 0.839 233 L CB 0.310 42.350 42.059 -0.032 0.000 1.133 233 L HN 0.769 nan 8.230 nan 0.000 0.453 234 K N 3.053 123.461 120.400 0.013 0.000 2.147 234 K HA -0.148 4.146 4.320 -0.042 0.000 0.205 234 K C 1.679 178.279 176.600 0.001 0.000 1.049 234 K CA 1.453 57.746 56.287 0.010 0.000 0.936 234 K CB 0.314 32.822 32.500 0.014 0.000 0.722 234 K HN 0.792 nan 8.250 nan 0.000 0.446 235 A N 0.672 123.487 122.820 -0.008 0.000 2.121 235 A HA -0.057 4.238 4.320 -0.042 0.000 0.218 235 A C 1.131 178.705 177.584 -0.016 0.000 1.154 235 A CA 0.772 52.800 52.037 -0.014 0.000 0.679 235 A CB -0.314 18.671 19.000 -0.025 0.000 0.795 235 A HN 0.315 nan 8.150 nan 0.000 0.458 236 S N -0.284 115.406 115.700 -0.016 0.000 2.544 236 S HA 0.381 4.826 4.470 -0.042 0.000 0.290 236 S C 0.967 175.565 174.600 -0.003 0.000 1.276 236 S CA 0.600 58.792 58.200 -0.013 0.000 1.075 236 S CB 0.638 63.834 63.200 -0.007 0.000 0.849 236 S HN 0.638 nan 8.310 nan 0.000 0.494 237 K N 3.413 123.812 120.400 -0.003 0.000 2.437 237 K HA 0.242 4.537 4.320 -0.042 0.000 0.205 237 K C 0.339 176.943 176.600 0.006 0.000 1.026 237 K CA 0.046 56.335 56.287 0.002 0.000 1.153 237 K CB -0.386 32.115 32.500 0.001 0.000 0.863 237 K HN 0.697 nan 8.250 nan 0.000 0.502 238 N N 1.118 119.822 118.700 0.008 0.000 2.735 238 N HA 0.049 4.764 4.740 -0.042 0.000 0.312 238 N C 0.663 176.188 175.510 0.025 0.000 1.843 238 N CA -0.271 52.789 53.050 0.016 0.000 0.945 238 N CB 0.689 39.185 38.487 0.014 0.000 1.299 238 N HN 0.241 nan 8.380 nan 0.000 0.489 239 Q N -0.003 119.812 119.800 0.024 0.000 2.124 239 Q HA -0.067 4.248 4.340 -0.042 0.000 0.202 239 Q C 1.595 177.621 176.000 0.044 0.000 0.977 239 Q CA 1.402 57.222 55.803 0.030 0.000 0.850 239 Q CB -0.146 28.605 28.738 0.022 0.000 0.901 239 Q HN 0.595 nan 8.270 nan 0.000 0.429 240 A N 1.512 124.359 122.820 0.044 0.000 1.883 240 A HA -0.224 4.071 4.320 -0.042 0.000 0.217 240 A C 1.961 179.597 177.584 0.088 0.000 1.186 240 A CA 1.666 53.737 52.037 0.056 0.000 0.624 240 A CB -0.413 18.614 19.000 0.045 0.000 0.822 240 A HN 0.392 nan 8.150 nan 0.000 0.444 241 E N -0.514 119.742 120.200 0.093 0.000 2.158 241 E HA 0.044 4.369 4.350 -0.042 0.000 0.191 241 E C 2.318 179.010 176.600 0.154 0.000 0.982 241 E CA 0.616 57.105 56.400 0.149 0.000 0.823 241 E CB -0.242 29.535 29.700 0.129 0.000 0.766 241 E HN 0.601 nan 8.360 nan 0.000 0.468 242 A N 1.668 124.546 122.820 0.096 0.000 1.883 242 A HA -0.234 4.061 4.320 -0.042 0.000 0.217 242 A C 2.164 179.818 177.584 0.118 0.000 1.186 242 A CA 1.270 53.364 52.037 0.095 0.000 0.624 242 A CB -0.333 18.705 19.000 0.063 0.000 0.822 242 A HN 0.104 nan 8.150 nan 0.000 0.444 243 Q N -0.656 119.200 119.800 0.093 0.000 2.079 243 Q HA -0.183 4.132 4.340 -0.042 0.000 0.200 243 Q C 2.504 178.566 176.000 0.104 0.000 0.974 243 Q CA 2.244 58.093 55.803 0.077 0.000 0.840 243 Q CB -0.666 28.105 28.738 0.056 0.000 0.898 243 Q HN 0.781 nan 8.270 nan 0.000 0.430 244 K N 0.765 121.260 120.400 0.159 0.000 2.063 244 K HA -0.167 4.128 4.320 -0.042 0.000 0.208 244 K C 1.733 178.501 176.600 0.280 0.000 1.048 244 K CA 1.537 57.974 56.287 0.250 0.000 0.928 244 K CB -1.144 31.553 32.500 0.329 0.000 0.713 244 K HN 0.218 nan 8.250 nan 0.000 0.442 245 F N 0.988 120.869 119.950 -0.115 0.000 2.113 245 F HA -0.072 4.430 4.527 -0.042 0.000 0.297 245 F C 2.208 177.896 175.800 -0.186 0.000 1.103 245 F CA 1.349 58.984 58.000 -0.608 0.000 1.248 245 F CB -0.230 38.298 39.000 -0.787 0.000 0.999 245 F HN -0.038 nan 8.300 nan 0.000 0.475 246 V N 0.578 120.406 119.914 -0.144 0.000 2.343 246 V HA -0.291 3.804 4.120 -0.042 0.000 0.247 246 V C 2.110 178.135 176.094 -0.116 0.000 1.051 246 V CA 2.160 64.357 62.300 -0.172 0.000 1.036 246 V CB -0.767 31.033 31.823 -0.038 0.000 0.654 246 V HN 0.251 nan 8.190 nan 0.000 0.451 247 D N -0.327 120.064 120.400 -0.016 0.000 2.123 247 D HA -0.210 4.405 4.640 -0.042 0.000 0.196 247 D C 1.857 178.176 176.300 0.032 0.000 0.992 247 D CA 1.429 55.442 54.000 0.021 0.000 0.833 247 D CB -0.356 40.493 40.800 0.081 0.000 0.954 247 D HN 0.490 nan 8.370 nan 0.000 0.455 248 F N 1.155 121.066 119.950 -0.065 0.000 2.186 248 F HA -0.062 4.440 4.527 -0.041 0.000 0.299 248 F C 2.049 177.774 175.800 -0.126 0.000 1.090 248 F CA 0.912 58.901 58.000 -0.019 0.000 1.307 248 F CB -0.249 38.847 39.000 0.161 0.000 1.019 248 F HN -0.115 nan 8.300 nan 0.000 0.489 249 L N -0.086 120.922 121.223 -0.358 0.000 2.191 249 L HA -0.166 4.149 4.340 -0.042 0.000 0.212 249 L C 2.496 179.199 176.870 -0.278 0.000 1.103 249 L CA 1.116 55.719 54.840 -0.396 0.000 0.769 249 L CB -0.952 40.891 42.059 -0.360 0.000 0.908 249 L HN 0.284 nan 8.230 nan 0.000 0.438 250 A N -0.762 121.932 122.820 -0.211 0.000 2.238 250 A HA 0.067 4.362 4.320 -0.042 0.000 0.210 250 A C 1.342 178.836 177.584 -0.150 0.000 1.179 250 A CA 0.347 52.298 52.037 -0.144 0.000 0.827 250 A CB -0.175 18.767 19.000 -0.096 0.000 0.856 250 A HN 0.407 nan 8.150 nan 0.000 0.488 251 S N -0.642 114.933 115.700 -0.208 0.000 2.600 251 S HA 0.243 4.688 4.470 -0.042 0.000 0.265 251 S C 0.925 175.411 174.600 -0.189 0.000 1.325 251 S CA 0.236 58.333 58.200 -0.172 0.000 1.002 251 S CB 1.244 64.353 63.200 -0.151 0.000 0.921 251 S HN 0.361 nan 8.310 nan 0.000 0.554 252 K N 1.462 121.796 120.400 -0.111 0.000 2.020 252 K HA -0.180 4.115 4.320 -0.042 0.000 0.212 252 K C 2.578 179.111 176.600 -0.112 0.000 1.050 252 K CA 2.209 58.444 56.287 -0.086 0.000 0.929 252 K CB -0.951 31.525 32.500 -0.040 0.000 0.714 252 K HN 0.758 nan 8.250 nan 0.000 0.443 253 K N 0.157 120.487 120.400 -0.115 0.000 2.097 253 K HA -0.041 4.254 4.320 -0.042 0.000 0.206 253 K C 2.265 178.703 176.600 -0.270 0.000 1.049 253 K CA 1.781 58.015 56.287 -0.089 0.000 0.933 253 K CB -1.603 30.948 32.500 0.085 0.000 0.717 253 K HN 0.532 nan 8.250 nan 0.000 0.442 254 G N 0.271 108.627 108.800 -0.740 0.000 2.408 254 G HA2 -0.244 3.691 3.960 -0.042 0.000 0.217 254 G HA3 -0.244 3.691 3.960 -0.042 0.000 0.217 254 G C 1.802 176.492 174.900 -0.350 0.000 1.150 254 G CA 0.736 45.264 45.100 -0.954 0.000 0.776 254 G HN 0.557 nan 8.290 nan 0.000 0.542 255 Q N 0.196 119.847 119.800 -0.248 0.000 2.123 255 Q HA -0.038 4.277 4.340 -0.042 0.000 0.199 255 Q C 2.387 178.350 176.000 -0.061 0.000 0.966 255 Q CA 0.959 56.691 55.803 -0.119 0.000 0.845 255 Q CB -0.096 28.583 28.738 -0.097 0.000 0.907 255 Q HN 0.632 nan 8.270 nan 0.000 0.439 256 E N 0.700 120.863 120.200 -0.061 0.000 2.106 256 E HA -0.122 4.203 4.350 -0.042 0.000 0.192 256 E C 1.929 178.541 176.600 0.020 0.000 0.984 256 E CA 0.848 57.241 56.400 -0.013 0.000 0.806 256 E CB -0.024 29.671 29.700 -0.008 0.000 0.750 256 E HN 0.295 nan 8.360 nan 0.000 0.458 257 A N 1.154 123.990 122.820 0.025 0.000 1.898 257 A HA -0.161 4.134 4.320 -0.042 0.000 0.216 257 A C 2.153 179.791 177.584 0.090 0.000 1.181 257 A CA 0.990 53.076 52.037 0.082 0.000 0.620 257 A CB -0.481 18.608 19.000 0.148 0.000 0.819 257 A HN 0.238 nan 8.150 nan 0.000 0.442 258 L N 0.611 121.874 121.223 0.066 0.000 2.017 258 L HA -0.119 4.196 4.340 -0.042 0.000 0.208 258 L C 2.469 179.388 176.870 0.082 0.000 1.073 258 L CA 2.577 57.468 54.840 0.085 0.000 0.745 258 L CB -0.530 41.569 42.059 0.066 0.000 0.894 258 L HN 0.373 nan 8.230 nan 0.000 0.432 259 V N -2.532 117.421 119.914 0.064 0.000 2.809 259 V HA 0.044 4.139 4.120 -0.042 0.000 0.256 259 V C 2.399 178.617 176.094 0.207 0.000 1.080 259 V CA 1.170 63.525 62.300 0.092 0.000 1.102 259 V CB -1.666 30.184 31.823 0.046 0.000 0.705 259 V HN 0.431 nan 8.190 nan 0.000 0.475 260 A N 0.387 123.291 122.820 0.140 0.000 2.014 260 A HA 0.349 4.643 4.320 -0.042 0.000 0.218 260 A C 2.329 180.038 177.584 0.209 0.000 1.163 260 A CA 1.702 53.810 52.037 0.118 0.000 0.652 260 A CB -0.543 18.489 19.000 0.054 0.000 0.808 260 A HN 0.914 nan 8.150 nan 0.000 0.449 261 A N -1.457 121.496 122.820 0.221 0.000 2.063 261 A HA 0.533 4.828 4.320 -0.042 0.000 0.211 261 A C 1.352 179.066 177.584 0.217 0.000 1.177 261 A CA 1.267 53.432 52.037 0.213 0.000 0.759 261 A CB -0.112 18.983 19.000 0.159 0.000 0.857 261 A HN 0.853 nan 8.150 nan 0.000 0.468 262 R N -0.912 119.660 120.500 0.120 0.000 2.651 262 R HA 0.711 5.026 4.340 -0.042 0.000 0.278 262 R C -0.195 175.796 176.300 -0.516 0.000 1.010 262 R CA -0.037 55.950 56.100 -0.188 0.000 0.896 262 R CB 0.409 30.649 30.300 -0.099 0.000 1.211 262 R HN 1.130 nan 8.270 nan 0.000 0.456 263 A N 2.057 124.300 122.820 -0.961 0.000 3.074 263 A HA 0.346 4.641 4.320 -0.042 0.000 0.251 263 A C -0.083 177.160 177.584 -0.569 0.000 1.695 263 A CA -0.068 51.349 52.037 -1.034 0.000 1.343 263 A CB -0.550 17.801 19.000 -1.083 0.000 1.078 263 A HN 0.702 nan 8.150 nan 0.000 0.644 264 E N -0.275 119.688 120.200 -0.395 0.000 2.222 264 E HA 0.344 4.669 4.350 -0.042 0.000 0.272 264 E C -1.295 175.135 176.600 -0.283 0.000 0.982 264 E CA -0.707 55.537 56.400 -0.260 0.000 0.842 264 E CB 1.006 30.633 29.700 -0.123 0.000 1.144 264 E HN 0.524 nan 8.360 nan 0.000 0.397 265 Y N 2.268 122.524 120.300 -0.074 0.000 2.436 265 Y HA 0.106 4.631 4.550 -0.043 0.000 0.336 265 Y C -1.726 174.155 175.900 -0.032 0.000 1.049 265 Y CA -1.900 56.182 58.100 -0.030 0.000 1.294 265 Y CB 0.080 38.571 38.460 0.051 0.000 1.179 265 Y HN 0.219 nan 8.280 nan 0.000 0.520 266 P HA 0.062 nan 4.420 nan 0.000 0.271 266 P C 0.064 177.372 177.300 0.014 0.000 1.218 266 P CA 0.010 63.125 63.100 0.024 0.000 0.780 266 P CB 1.363 33.068 31.700 0.007 0.000 0.901 267 L N 0.497 121.690 121.223 -0.050 0.000 2.616 267 L HA 0.206 4.521 4.340 -0.042 0.000 0.229 267 L C 1.465 178.286 176.870 -0.083 0.000 1.110 267 L CA 0.028 54.789 54.840 -0.132 0.000 0.884 267 L CB -0.194 41.754 42.059 -0.184 0.000 1.115 267 L HN 0.284 nan 8.230 nan 0.000 0.481 268 R N 0.200 120.670 120.500 -0.049 0.000 2.543 268 R HA 0.241 4.556 4.340 -0.042 0.000 0.277 268 R C 1.005 177.302 176.300 -0.005 0.000 1.074 268 R CA 0.296 56.376 56.100 -0.033 0.000 1.076 268 R CB 1.117 31.393 30.300 -0.039 0.000 0.993 268 R HN 0.050 nan 8.270 nan 0.000 0.459 269 A N 1.997 124.819 122.820 0.003 0.000 2.178 269 A HA -0.073 4.222 4.320 -0.042 0.000 0.211 269 A C 0.743 178.336 177.584 0.015 0.000 1.157 269 A CA 0.671 52.722 52.037 0.023 0.000 0.780 269 A CB 0.043 19.059 19.000 0.026 0.000 0.828 269 A HN 0.794 nan 8.150 nan 0.000 0.476 270 D N -0.632 119.770 120.400 0.003 0.000 2.358 270 D HA 0.215 4.830 4.640 -0.042 0.000 0.224 270 D C -0.219 176.080 176.300 -0.002 0.000 1.123 270 D CA -0.073 53.928 54.000 0.000 0.000 0.833 270 D CB -0.165 40.633 40.800 -0.004 0.000 0.946 270 D HN 0.050 nan 8.370 nan 0.000 0.505 271 V N 0.508 120.422 119.914 -0.001 0.000 2.540 271 V HA 0.400 4.495 4.120 -0.042 0.000 0.302 271 V C -0.253 175.844 176.094 0.005 0.000 1.035 271 V CA -0.974 61.324 62.300 -0.003 0.000 0.873 271 V CB 2.278 34.092 31.823 -0.014 0.000 0.992 271 V HN -0.058 nan 8.190 nan 0.000 0.428 272 V N 3.410 123.325 119.914 0.002 0.000 2.448 272 V HA 0.421 4.516 4.120 -0.042 0.000 0.295 272 V C 0.348 176.440 176.094 -0.003 0.000 1.025 272 V CA -0.372 61.930 62.300 0.002 0.000 0.859 272 V CB 2.063 33.888 31.823 0.003 0.000 0.988 272 V HN 0.902 nan 8.190 nan 0.000 0.431 273 S N 6.492 122.186 115.700 -0.011 0.000 2.528 273 S HA 0.306 4.751 4.470 -0.042 0.000 0.277 273 S C -1.071 173.529 174.600 -0.000 0.000 1.297 273 S CA -1.038 57.163 58.200 0.003 0.000 1.052 273 S CB 1.115 64.290 63.200 -0.041 0.000 0.917 273 S HN 0.683 nan 8.310 nan 0.000 0.492 274 P HA 0.058 nan 4.420 nan 0.000 0.237 274 P C 0.519 177.694 177.300 -0.208 0.000 1.178 274 P CA 0.647 63.670 63.100 -0.127 0.000 0.766 274 P CB -0.098 31.482 31.700 -0.200 0.000 0.876 275 F N -0.197 119.702 119.950 -0.084 0.000 2.811 275 F HA 0.119 4.620 4.527 -0.043 0.000 0.301 275 F C 1.011 176.776 175.800 -0.057 0.000 1.151 275 F CA 0.284 58.241 58.000 -0.072 0.000 1.412 275 F CB -0.895 38.021 39.000 -0.140 0.000 1.113 275 F HN -0.053 nan 8.300 nan 0.000 0.579 276 N N 0.752 119.486 118.700 0.056 0.000 2.776 276 N HA -0.207 4.508 4.740 -0.042 0.000 0.249 276 N C -0.499 174.997 175.510 -0.024 0.000 1.111 276 N CA 0.179 53.270 53.050 0.069 0.000 0.711 276 N CB -1.494 37.103 38.487 0.183 0.000 1.065 276 N HN 0.212 nan 8.380 nan 0.000 0.556 277 L N 0.479 121.537 121.223 -0.275 0.000 2.461 277 L HA 0.146 4.461 4.340 -0.042 0.000 0.272 277 L C 1.197 178.012 176.870 -0.092 0.000 1.197 277 L CA -0.103 54.482 54.840 -0.425 0.000 0.836 277 L CB 0.311 41.952 42.059 -0.697 0.000 1.105 277 L HN 0.232 nan 8.230 nan 0.000 0.477 278 E N 2.380 122.587 120.200 0.011 0.000 2.392 278 E HA 0.162 4.487 4.350 -0.042 0.000 0.259 278 E C -2.245 174.416 176.600 0.102 0.000 1.108 278 E CA -1.567 54.846 56.400 0.022 0.000 0.916 278 E CB 0.024 29.665 29.700 -0.098 0.000 0.989 278 E HN 0.379 nan 8.360 nan 0.000 0.432 279 P HA -0.112 nan 4.420 nan 0.000 0.268 279 P C -0.351 176.993 177.300 0.073 0.000 1.205 279 P CA 0.229 63.383 63.100 0.090 0.000 0.771 279 P CB 0.262 31.987 31.700 0.041 0.000 0.858 280 Y N 3.378 123.693 120.300 0.024 0.000 2.151 280 Y HA -0.349 4.176 4.550 -0.040 0.000 0.284 280 Y C 2.449 178.283 175.900 -0.110 0.000 1.166 280 Y CA 2.866 60.916 58.100 -0.083 0.000 1.163 280 Y CB -0.967 37.494 38.460 0.001 0.000 0.974 280 Y HN 0.455 nan 8.280 nan 0.000 0.511 281 E N 1.111 121.232 120.200 -0.132 0.000 2.204 281 E HA -0.185 4.139 4.350 -0.042 0.000 0.195 281 E C 1.894 178.342 176.600 -0.253 0.000 0.990 281 E CA 1.694 57.965 56.400 -0.215 0.000 0.821 281 E CB -0.743 28.945 29.700 -0.019 0.000 0.750 281 E HN 0.663 nan 8.360 nan 0.000 0.477 282 K N -0.486 119.786 120.400 -0.214 0.000 2.366 282 K HA 0.173 4.468 4.320 -0.042 0.000 0.198 282 K C 2.194 178.630 176.600 -0.274 0.000 1.044 282 K CA 0.592 56.760 56.287 -0.198 0.000 0.973 282 K CB 0.053 32.463 32.500 -0.150 0.000 0.767 282 K HN 0.370 nan 8.250 nan 0.000 0.475 283 L N 0.969 121.958 121.223 -0.391 0.000 2.141 283 L HA -0.113 4.202 4.340 -0.042 0.000 0.209 283 L C 0.152 176.842 176.870 -0.300 0.000 1.094 283 L CA 0.797 55.398 54.840 -0.400 0.000 0.763 283 L CB -0.556 41.187 42.059 -0.528 0.000 0.908 283 L HN 0.267 nan 8.230 nan 0.000 0.437 284 E N -0.419 119.595 120.200 -0.310 0.000 2.252 284 E HA -0.203 4.122 4.350 -0.042 0.000 0.218 284 E C 0.238 176.717 176.600 -0.201 0.000 1.253 284 E CA 0.036 56.305 56.400 -0.218 0.000 0.705 284 E CB -1.141 28.476 29.700 -0.138 0.000 1.172 284 E HN 0.511 nan 8.360 nan 0.000 0.369 285 A N 1.535 124.214 122.820 -0.236 0.000 2.445 285 A HA 0.385 4.680 4.320 -0.042 0.000 0.242 285 A C -1.511 176.028 177.584 -0.074 0.000 1.075 285 A CA -0.806 51.144 52.037 -0.145 0.000 0.777 285 A CB 0.206 19.147 19.000 -0.098 0.000 1.013 285 A HN 0.117 nan 8.150 nan 0.000 0.493 286 P HA 0.282 nan 4.420 nan 0.000 0.276 286 P C -0.744 176.568 177.300 0.020 0.000 1.252 286 P CA -0.278 62.804 63.100 -0.030 0.000 0.802 286 P CB 0.808 32.477 31.700 -0.052 0.000 1.035 287 V N 2.282 122.208 119.914 0.020 0.000 2.385 287 V HA 0.224 4.319 4.120 -0.042 0.000 0.269 287 V C 0.381 176.493 176.094 0.029 0.000 1.043 287 V CA -0.194 62.130 62.300 0.040 0.000 0.906 287 V CB 1.101 32.940 31.823 0.026 0.000 0.995 287 V HN 0.259 nan 8.190 nan 0.000 0.467 288 V N 4.147 124.091 119.914 0.048 0.000 2.709 288 V HA 0.461 4.556 4.120 -0.042 0.000 0.308 288 V C 0.273 176.396 176.094 0.048 0.000 1.062 288 V CA -0.714 61.604 62.300 0.031 0.000 0.901 288 V CB 2.387 34.218 31.823 0.014 0.000 1.003 288 V HN 0.943 nan 8.190 nan 0.000 0.425 289 S N 3.415 119.135 115.700 0.034 0.000 2.576 289 S HA 0.538 4.983 4.470 -0.042 0.000 0.272 289 S C 0.476 175.103 174.600 0.045 0.000 1.352 289 S CA 0.088 58.315 58.200 0.044 0.000 1.021 289 S CB 0.838 64.059 63.200 0.035 0.000 0.887 289 S HN 1.637 nan 8.310 nan 0.000 0.542 290 A N 2.120 124.972 122.820 0.054 0.000 2.531 290 A HA 0.412 4.707 4.320 -0.042 0.000 0.236 290 A C 0.766 178.358 177.584 0.013 0.000 1.062 290 A CA -0.274 51.782 52.037 0.033 0.000 0.760 290 A CB -0.633 18.382 19.000 0.026 0.000 0.995 290 A HN 0.866 nan 8.150 nan 0.000 0.501 291 T N 2.732 117.284 114.554 -0.003 0.000 2.799 291 T HA 0.400 4.725 4.350 -0.042 0.000 0.296 291 T C 0.927 175.624 174.700 -0.006 0.000 0.947 291 T CA 0.685 62.780 62.100 -0.008 0.000 1.141 291 T CB -0.009 68.850 68.868 -0.016 0.000 0.891 291 T HN 0.933 nan 8.240 nan 0.000 0.533 292 T N 0.222 114.780 114.554 0.007 0.000 2.912 292 T HA 0.637 4.962 4.350 -0.042 0.000 0.280 292 T C 1.719 176.430 174.700 0.018 0.000 0.989 292 T CA -0.526 61.582 62.100 0.014 0.000 0.995 292 T CB 1.211 70.094 68.868 0.025 0.000 1.077 292 T HN 0.422 nan 8.240 nan 0.000 0.531 293 A N 0.150 122.982 122.820 0.020 0.000 1.933 293 A HA -0.090 4.205 4.320 -0.042 0.000 0.218 293 A C 2.358 179.965 177.584 0.037 0.000 1.175 293 A CA 1.925 53.978 52.037 0.026 0.000 0.628 293 A CB -1.229 17.785 19.000 0.024 0.000 0.814 293 A HN 0.830 nan 8.150 nan 0.000 0.444 294 Q N 0.344 120.168 119.800 0.041 0.000 2.084 294 Q HA -0.171 4.144 4.340 -0.042 0.000 0.202 294 Q C 1.386 177.433 176.000 0.079 0.000 0.978 294 Q CA 2.080 57.917 55.803 0.056 0.000 0.844 294 Q CB -0.352 28.417 28.738 0.052 0.000 0.898 294 Q HN 0.641 nan 8.270 nan 0.000 0.426 295 D N -0.200 120.234 120.400 0.057 0.000 2.117 295 D HA -0.144 4.471 4.640 -0.042 0.000 0.197 295 D C 1.628 177.953 176.300 0.041 0.000 0.987 295 D CA 1.178 55.203 54.000 0.042 0.000 0.829 295 D CB -0.020 40.783 40.800 0.005 0.000 0.961 295 D HN 0.325 nan 8.370 nan 0.000 0.460 296 K N 0.629 121.054 120.400 0.041 0.000 2.057 296 K HA -0.096 4.199 4.320 -0.042 0.000 0.206 296 K C 2.129 178.773 176.600 0.073 0.000 1.050 296 K CA 0.863 57.177 56.287 0.045 0.000 0.935 296 K CB -0.005 32.518 32.500 0.038 0.000 0.715 296 K HN 0.197 nan 8.250 nan 0.000 0.439 297 E N -0.156 120.093 120.200 0.081 0.000 2.110 297 E HA -0.224 4.101 4.350 -0.042 0.000 0.193 297 E C 2.058 178.743 176.600 0.141 0.000 0.988 297 E CA 1.030 57.483 56.400 0.089 0.000 0.804 297 E CB -0.117 29.624 29.700 0.068 0.000 0.745 297 E HN 0.327 nan 8.360 nan 0.000 0.458 298 H N 0.820 119.907 119.070 0.028 0.000 2.357 298 H HA 0.033 4.564 4.556 -0.041 0.000 0.301 298 H C 1.832 177.182 175.328 0.037 0.000 1.082 298 H CA 1.748 57.813 56.048 0.028 0.000 1.342 298 H CB -0.220 29.555 29.762 0.022 0.000 1.389 298 H HN 0.135 nan 8.280 nan 0.000 0.511 299 A N 0.791 123.684 122.820 0.121 0.000 1.898 299 A HA -0.042 4.253 4.320 -0.042 0.000 0.216 299 A C 2.831 180.490 177.584 0.123 0.000 1.181 299 A CA 1.299 53.361 52.037 0.042 0.000 0.620 299 A CB -0.821 18.174 19.000 -0.009 0.000 0.819 299 A HN 0.441 nan 8.150 nan 0.000 0.442 300 I N 0.124 120.769 120.570 0.124 0.000 2.208 300 I HA -0.290 3.854 4.170 -0.042 0.000 0.245 300 I C 3.100 179.287 176.117 0.117 0.000 1.097 300 I CA 1.810 63.180 61.300 0.117 0.000 1.363 300 I CB -0.264 37.791 38.000 0.092 0.000 1.051 300 I HN 0.435 nan 8.210 nan 0.000 0.413 301 K N 0.909 121.388 120.400 0.131 0.000 2.057 301 K HA -0.114 4.181 4.320 -0.042 0.000 0.207 301 K C 1.843 178.518 176.600 0.126 0.000 1.049 301 K CA 1.490 57.844 56.287 0.112 0.000 0.931 301 K CB -1.268 31.286 32.500 0.091 0.000 0.714 301 K HN 0.349 nan 8.250 nan 0.000 0.440 302 L N -0.206 121.123 121.223 0.176 0.000 2.093 302 L HA -0.060 4.255 4.340 -0.042 0.000 0.208 302 L C 2.730 179.679 176.870 0.132 0.000 1.085 302 L CA 1.141 56.075 54.840 0.156 0.000 0.755 302 L CB -0.432 41.725 42.059 0.163 0.000 0.904 302 L HN 0.305 nan 8.230 nan 0.000 0.435 303 I N 0.428 121.085 120.570 0.145 0.000 2.226 303 I HA -0.284 3.861 4.170 -0.042 0.000 0.245 303 I C 3.119 179.297 176.117 0.101 0.000 1.100 303 I CA 1.681 63.071 61.300 0.150 0.000 1.374 303 I CB -0.647 37.464 38.000 0.185 0.000 1.057 303 I HN 0.348 nan 8.210 nan 0.000 0.413 304 E N 0.847 121.099 120.200 0.086 0.000 2.072 304 E HA -0.296 4.029 4.350 -0.042 0.000 0.191 304 E C 2.010 178.642 176.600 0.052 0.000 0.985 304 E CA 1.480 57.916 56.400 0.060 0.000 0.801 304 E CB -0.787 28.945 29.700 0.053 0.000 0.750 304 E HN 0.670 nan 8.360 nan 0.000 0.452 305 E N -0.507 119.729 120.200 0.060 0.000 2.204 305 E HA -0.004 4.321 4.350 -0.042 0.000 0.195 305 E C 2.070 178.698 176.600 0.046 0.000 0.990 305 E CA 0.769 57.199 56.400 0.051 0.000 0.821 305 E CB -0.167 29.567 29.700 0.058 0.000 0.750 305 E HN 0.491 nan 8.360 nan 0.000 0.477 306 A N -0.159 122.693 122.820 0.054 0.000 2.238 306 A HA 0.222 4.517 4.320 -0.042 0.000 0.208 306 A C 1.678 179.278 177.584 0.027 0.000 1.177 306 A CA 0.886 52.948 52.037 0.041 0.000 0.804 306 A CB -0.336 18.693 19.000 0.048 0.000 0.823 306 A HN 0.439 nan 8.150 nan 0.000 0.482 307 G N -1.397 107.421 108.800 0.030 0.000 2.143 307 G HA2 -0.225 3.710 3.960 -0.042 0.000 0.249 307 G HA3 -0.225 3.710 3.960 -0.042 0.000 0.249 307 G C 0.192 175.105 174.900 0.022 0.000 0.981 307 G CA 0.493 45.606 45.100 0.021 0.000 0.665 307 G HN 0.429 nan 8.290 nan 0.000 0.528 308 L N 0.000 121.244 121.223 0.036 0.000 2.949 308 L HA 0.000 4.315 4.340 -0.042 0.000 0.249 308 L CA 0.000 54.864 54.840 0.040 0.000 0.813 308 L CB 0.000 42.101 42.059 0.070 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502