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 3jrm_1_O DATA FIRST_RESID 4 DATA SEQUENCE KRAALIQNLR DSYTETSSFA VIEEWAAGTL QEIEGIAKAA AEAHGVIRNS DATA SEQUENCE TYGRAQAEKS PEQLLGVLQR YQDLCHNVYC QAETIRTVIA IRIPEHKEAD DATA SEQUENCE NLGVAVQHAV LKIIDELEIK TLGSGEKSGS GGAPTPIGMY ALREYLSARS DATA SEQUENCE TVEDKLLGXX XXXXXXXXGG SQSPSLLLEL RQIDADFMLK VELATTHLST DATA SEQUENCE MVRAVINAYL LNWKKLIQPR TGTDHMYS 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.604 176.600 0.007 0.000 0.988 4 K CA 0.000 56.290 56.287 0.006 0.000 0.838 4 K CB 0.000 32.503 32.500 0.005 0.000 1.064 5 R N 1.400 121.903 120.500 0.006 0.000 2.062 5 R HA -0.008 4.331 4.340 -0.003 0.000 0.229 5 R C 1.778 178.083 176.300 0.008 0.000 1.128 5 R CA 1.643 57.747 56.100 0.007 0.000 0.960 5 R CB -0.223 30.080 30.300 0.006 0.000 0.855 5 R HN 0.660 nan 8.270 nan 0.000 0.432 6 A N 1.456 124.279 122.820 0.006 0.000 1.940 6 A HA -0.154 4.164 4.320 -0.003 0.000 0.219 6 A C 2.382 179.971 177.584 0.009 0.000 1.176 6 A CA 1.786 53.827 52.037 0.006 0.000 0.631 6 A CB -0.729 18.273 19.000 0.004 0.000 0.814 6 A HN 0.405 nan 8.150 nan 0.000 0.446 7 A N -0.355 122.470 122.820 0.009 0.000 1.902 7 A HA -0.053 4.265 4.320 -0.003 0.000 0.217 7 A C 2.183 179.776 177.584 0.015 0.000 1.181 7 A CA 1.518 53.561 52.037 0.011 0.000 0.623 7 A CB -0.581 18.425 19.000 0.009 0.000 0.818 7 A HN 0.480 nan 8.150 nan 0.000 0.443 8 L N -0.560 120.672 121.223 0.015 0.000 2.017 8 L HA -0.194 4.145 4.340 -0.003 0.000 0.208 8 L C 2.529 179.412 176.870 0.022 0.000 1.073 8 L CA 1.451 56.302 54.840 0.018 0.000 0.745 8 L CB -0.491 41.578 42.059 0.016 0.000 0.894 8 L HN 0.387 nan 8.230 nan 0.000 0.432 9 I N -0.771 119.811 120.570 0.019 0.000 2.208 9 I HA -0.318 3.850 4.170 -0.003 0.000 0.245 9 I C 2.669 178.802 176.117 0.027 0.000 1.097 9 I CA 1.094 62.406 61.300 0.021 0.000 1.363 9 I CB -0.253 37.757 38.000 0.016 0.000 1.051 9 I HN 0.332 nan 8.210 nan 0.000 0.413 10 Q N 1.248 121.062 119.800 0.023 0.000 2.084 10 Q HA -0.182 4.156 4.340 -0.003 0.000 0.202 10 Q C 1.894 177.913 176.000 0.032 0.000 0.978 10 Q CA 1.743 57.560 55.803 0.024 0.000 0.844 10 Q CB -0.257 28.491 28.738 0.017 0.000 0.898 10 Q HN 0.425 nan 8.270 nan 0.000 0.426 11 N N -0.168 118.551 118.700 0.032 0.000 2.069 11 N HA -0.151 4.588 4.740 -0.003 0.000 0.191 11 N C 1.755 177.302 175.510 0.061 0.000 1.031 11 N CA 1.155 54.228 53.050 0.038 0.000 0.852 11 N CB -0.520 37.988 38.487 0.034 0.000 1.018 11 N HN 0.254 nan 8.380 nan 0.000 0.423 12 L N 0.888 122.151 121.223 0.067 0.000 1.990 12 L HA -0.197 4.142 4.340 -0.003 0.000 0.213 12 L C 2.462 179.407 176.870 0.125 0.000 1.072 12 L CA 1.493 56.390 54.840 0.095 0.000 0.755 12 L CB -0.210 41.883 42.059 0.057 0.000 0.889 12 L HN 0.206 nan 8.230 nan 0.000 0.432 13 R N -0.675 119.875 120.500 0.084 0.000 2.115 13 R HA -0.117 4.221 4.340 -0.003 0.000 0.226 13 R C 1.828 178.177 176.300 0.082 0.000 1.100 13 R CA 1.123 57.275 56.100 0.087 0.000 0.980 13 R CB -0.253 30.081 30.300 0.057 0.000 0.875 13 R HN 0.366 nan 8.270 nan 0.000 0.445 14 D N 0.268 120.703 120.400 0.058 0.000 2.144 14 D HA -0.116 4.523 4.640 -0.003 0.000 0.199 14 D C 1.863 178.173 176.300 0.016 0.000 0.984 14 D CA 1.736 55.756 54.000 0.033 0.000 0.834 14 D CB -0.107 40.705 40.800 0.020 0.000 0.955 14 D HN 0.214 nan 8.370 nan 0.000 0.465 15 S N -1.355 114.368 115.700 0.038 0.000 2.527 15 S HA -0.054 4.414 4.470 -0.003 0.000 0.222 15 S C 0.375 174.855 174.600 -0.201 0.000 0.985 15 S CA 0.005 58.174 58.200 -0.051 0.000 0.921 15 S CB -0.139 63.065 63.200 0.007 0.000 0.772 15 S HN 0.177 nan 8.310 nan 0.000 0.529 16 Y N 2.605 122.908 120.300 0.005 0.000 2.628 16 Y HA 0.395 4.943 4.550 -0.003 0.000 0.354 16 Y C 0.550 176.458 175.900 0.014 0.000 1.061 16 Y CA -0.839 57.263 58.100 0.004 0.000 1.251 16 Y CB 0.937 39.400 38.460 0.006 0.000 1.098 16 Y HN 0.260 nan 8.280 nan 0.000 0.626 17 T N -3.256 111.349 114.554 0.085 0.000 2.910 17 T HA 0.187 4.535 4.350 -0.003 0.000 0.279 17 T C 1.108 175.859 174.700 0.086 0.000 0.989 17 T CA -0.640 61.504 62.100 0.074 0.000 0.968 17 T CB 1.516 70.401 68.868 0.029 0.000 1.135 17 T HN 0.424 nan 8.240 nan 0.000 0.562 18 E N 0.147 120.400 120.200 0.089 0.000 2.265 18 E HA -0.114 4.234 4.350 -0.003 0.000 0.196 18 E C 1.775 178.415 176.600 0.067 0.000 0.996 18 E CA 1.346 57.813 56.400 0.112 0.000 0.832 18 E CB -0.643 29.118 29.700 0.102 0.000 0.756 18 E HN 0.820 nan 8.360 nan 0.000 0.491 19 T N -0.283 114.285 114.554 0.024 0.000 2.904 19 T HA -0.051 4.298 4.350 -0.003 0.000 0.267 19 T C 2.045 176.755 174.700 0.017 0.000 1.059 19 T CA 1.088 63.206 62.100 0.029 0.000 1.137 19 T CB -0.085 68.781 68.868 -0.002 0.000 0.879 19 T HN 0.078 nan 8.240 nan 0.000 0.467 20 S N 2.515 118.209 115.700 -0.009 0.000 2.356 20 S HA -0.142 4.327 4.470 -0.003 0.000 0.223 20 S C 2.553 177.099 174.600 -0.091 0.000 1.032 20 S CA 1.474 59.643 58.200 -0.051 0.000 1.005 20 S CB -0.562 62.620 63.200 -0.031 0.000 0.867 20 S HN 0.748 nan 8.310 nan 0.000 0.449 21 S N 1.427 117.094 115.700 -0.055 0.000 2.406 21 S HA -0.009 4.459 4.470 -0.003 0.000 0.228 21 S C 1.614 175.991 174.600 -0.371 0.000 1.020 21 S CA 0.653 58.732 58.200 -0.202 0.000 0.965 21 S CB -0.689 62.488 63.200 -0.039 0.000 0.798 21 S HN 0.415 nan 8.310 nan 0.000 0.488 22 F N 3.196 122.960 119.950 -0.309 0.000 2.146 22 F HA 0.174 4.699 4.527 -0.003 0.000 0.298 22 F C 2.548 178.167 175.800 -0.302 0.000 1.096 22 F CA 0.384 58.193 58.000 -0.318 0.000 1.275 22 F CB -1.030 37.840 39.000 -0.216 0.000 1.008 22 F HN 0.250 nan 8.300 nan 0.000 0.480 23 A N 0.017 122.670 122.820 -0.277 0.000 1.903 23 A HA -0.226 4.092 4.320 -0.003 0.000 0.219 23 A C 2.350 179.675 177.584 -0.432 0.000 1.191 23 A CA 2.506 54.353 52.037 -0.317 0.000 0.638 23 A CB -1.489 17.402 19.000 -0.181 0.000 0.823 23 A HN 0.268 nan 8.150 nan 0.000 0.451 24 V N 0.384 120.000 119.914 -0.496 0.000 2.343 24 V HA -0.234 3.884 4.120 -0.003 0.000 0.247 24 V C 2.419 177.968 176.094 -0.908 0.000 1.051 24 V CA 1.741 63.616 62.300 -0.708 0.000 1.036 24 V CB -0.628 30.689 31.823 -0.843 0.000 0.654 24 V HN 0.531 nan 8.190 nan 0.000 0.451 25 I N -0.116 119.961 120.570 -0.822 0.000 2.315 25 I HA -0.170 3.998 4.170 -0.003 0.000 0.248 25 I C 2.492 178.347 176.117 -0.436 0.000 1.117 25 I CA 1.439 62.370 61.300 -0.616 0.000 1.404 25 I CB -1.078 36.572 38.000 -0.583 0.000 1.071 25 I HN 0.465 nan 8.210 nan 0.000 0.419 26 E N 0.475 120.303 120.200 -0.620 0.000 2.077 26 E HA -0.276 4.072 4.350 -0.003 0.000 0.193 26 E C 2.031 178.495 176.600 -0.226 0.000 0.989 26 E CA 1.372 57.492 56.400 -0.466 0.000 0.800 26 E CB 0.023 29.383 29.700 -0.567 0.000 0.746 26 E HN 0.335 nan 8.360 nan 0.000 0.452 27 E N 0.344 120.413 120.200 -0.219 0.000 2.051 27 E HA -0.197 4.152 4.350 -0.003 0.000 0.192 27 E C 1.600 178.261 176.600 0.101 0.000 0.991 27 E CA 1.323 57.681 56.400 -0.071 0.000 0.799 27 E CB -0.321 29.325 29.700 -0.091 0.000 0.748 27 E HN 0.264 nan 8.360 nan 0.000 0.449 28 W N 0.706 121.921 121.300 -0.141 0.000 2.338 28 W HA -0.011 4.647 4.660 -0.003 0.000 0.304 28 W C 2.482 178.948 176.519 -0.088 0.000 1.212 28 W CA 1.404 58.685 57.345 -0.106 0.000 1.264 28 W CB -1.313 28.080 29.460 -0.111 0.000 1.142 28 W HN 0.284 nan 8.180 nan 0.000 0.512 29 A N -0.468 122.424 122.820 0.120 0.000 1.969 29 A HA 0.149 4.468 4.320 -0.003 0.000 0.218 29 A C 2.024 179.623 177.584 0.025 0.000 1.169 29 A CA 2.290 54.357 52.037 0.050 0.000 0.635 29 A CB -0.771 18.233 19.000 0.006 0.000 0.810 29 A HN 0.118 nan 8.150 nan 0.000 0.445 30 A N -1.095 121.733 122.820 0.014 0.000 2.686 30 A HA 0.475 4.793 4.320 -0.003 0.000 0.221 30 A C 2.306 179.898 177.584 0.012 0.000 2.249 30 A CA 0.975 53.013 52.037 0.003 0.000 1.005 30 A CB -1.373 17.617 19.000 -0.017 0.000 1.391 30 A HN 0.670 nan 8.150 nan 0.000 0.536 31 G N -0.651 108.156 108.800 0.013 0.000 2.491 31 G HA2 -0.204 3.755 3.960 -0.003 0.000 0.218 31 G HA3 -0.204 3.755 3.960 -0.003 0.000 0.218 31 G C 1.500 176.412 174.900 0.021 0.000 1.180 31 G CA 2.072 47.181 45.100 0.015 0.000 0.774 31 G HN 0.483 nan 8.290 nan 0.000 0.562 32 T N 1.308 115.889 114.554 0.044 0.000 2.708 32 T HA -0.053 4.296 4.350 -0.003 0.000 0.266 32 T C 2.438 177.120 174.700 -0.030 0.000 1.037 32 T CA 1.111 63.218 62.100 0.011 0.000 1.146 32 T CB -0.258 68.618 68.868 0.013 0.000 0.865 32 T HN 0.146 nan 8.240 nan 0.000 0.435 33 L N 0.607 121.817 121.223 -0.022 0.000 2.141 33 L HA -0.100 4.238 4.340 -0.003 0.000 0.209 33 L C 2.972 179.834 176.870 -0.014 0.000 1.094 33 L CA 1.177 55.999 54.840 -0.030 0.000 0.763 33 L CB -0.477 41.571 42.059 -0.019 0.000 0.908 33 L HN 0.306 nan 8.230 nan 0.000 0.437 34 Q N -0.406 119.391 119.800 -0.004 0.000 2.046 34 Q HA -0.253 4.086 4.340 -0.003 0.000 0.200 34 Q C 2.117 178.118 176.000 0.002 0.000 0.975 34 Q CA 1.632 57.435 55.803 -0.001 0.000 0.836 34 Q CB 0.053 28.793 28.738 0.002 0.000 0.896 34 Q HN 0.342 nan 8.270 nan 0.000 0.428 35 E N 1.102 121.304 120.200 0.002 0.000 2.058 35 E HA -0.176 4.172 4.350 -0.003 0.000 0.194 35 E C 1.701 178.310 176.600 0.015 0.000 0.997 35 E CA 1.245 57.650 56.400 0.008 0.000 0.801 35 E CB -0.336 29.368 29.700 0.007 0.000 0.746 35 E HN 0.337 nan 8.360 nan 0.000 0.450 36 I N 0.772 121.346 120.570 0.006 0.000 2.163 36 I HA -0.259 3.909 4.170 -0.003 0.000 0.243 36 I C 2.572 178.699 176.117 0.017 0.000 1.085 36 I CA 1.457 62.770 61.300 0.022 0.000 1.347 36 I CB -0.380 37.617 38.000 -0.005 0.000 1.044 36 I HN 0.203 nan 8.210 nan 0.000 0.408 37 E N 0.864 121.066 120.200 0.003 0.000 2.085 37 E HA -0.216 4.132 4.350 -0.003 0.000 0.194 37 E C 2.236 178.837 176.600 0.002 0.000 0.994 37 E CA 1.671 58.070 56.400 -0.001 0.000 0.801 37 E CB -0.356 29.342 29.700 -0.003 0.000 0.743 37 E HN 0.596 nan 8.360 nan 0.000 0.453 38 G N 1.107 109.912 108.800 0.008 0.000 2.418 38 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.217 38 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.217 38 G C 1.738 176.645 174.900 0.013 0.000 1.158 38 G CA 0.629 45.735 45.100 0.010 0.000 0.771 38 G HN 0.203 nan 8.290 nan 0.000 0.545 39 I N 1.444 122.028 120.570 0.024 0.000 2.208 39 I HA -0.214 3.955 4.170 -0.003 0.000 0.245 39 I C 3.294 179.409 176.117 -0.002 0.000 1.097 39 I CA 0.961 62.279 61.300 0.031 0.000 1.363 39 I CB -0.212 37.839 38.000 0.086 0.000 1.051 39 I HN 0.252 nan 8.210 nan 0.000 0.413 40 A N 0.662 123.476 122.820 -0.011 0.000 1.908 40 A HA -0.201 4.118 4.320 -0.003 0.000 0.218 40 A C 2.310 179.877 177.584 -0.028 0.000 1.181 40 A CA 1.555 53.571 52.037 -0.035 0.000 0.627 40 A CB -0.306 18.676 19.000 -0.030 0.000 0.818 40 A HN 0.216 nan 8.150 nan 0.000 0.445 41 K N -0.275 120.118 120.400 -0.013 0.000 2.116 41 K HA 0.098 4.417 4.320 -0.003 0.000 0.203 41 K C 2.296 178.896 176.600 -0.001 0.000 1.052 41 K CA 1.137 57.420 56.287 -0.007 0.000 0.952 41 K CB -0.830 31.669 32.500 -0.002 0.000 0.729 41 K HN 0.428 nan 8.250 nan 0.000 0.446 42 A N 1.844 124.665 122.820 0.001 0.000 1.883 42 A HA -0.171 4.147 4.320 -0.003 0.000 0.217 42 A C 2.453 180.039 177.584 0.003 0.000 1.186 42 A CA 2.438 54.478 52.037 0.005 0.000 0.624 42 A CB -0.756 18.248 19.000 0.008 0.000 0.822 42 A HN 0.302 nan 8.150 nan 0.000 0.444 43 A N -0.342 122.471 122.820 -0.011 0.000 1.877 43 A HA 0.150 4.468 4.320 -0.003 0.000 0.216 43 A C 2.524 180.115 177.584 0.011 0.000 1.186 43 A CA 2.250 54.277 52.037 -0.017 0.000 0.620 43 A CB -1.067 17.895 19.000 -0.062 0.000 0.822 43 A HN 1.147 nan 8.150 nan 0.000 0.443 44 A N -0.853 121.966 122.820 -0.002 0.000 1.933 44 A HA -0.157 4.161 4.320 -0.003 0.000 0.218 44 A C 2.072 179.694 177.584 0.063 0.000 1.175 44 A CA 1.678 53.725 52.037 0.016 0.000 0.628 44 A CB -0.424 18.568 19.000 -0.013 0.000 0.814 44 A HN 0.563 nan 8.150 nan 0.000 0.444 45 E N 0.032 120.256 120.200 0.040 0.000 2.047 45 E HA -0.133 4.216 4.350 -0.003 0.000 0.191 45 E C 2.333 178.963 176.600 0.051 0.000 0.987 45 E CA 1.099 57.523 56.400 0.040 0.000 0.799 45 E CB -0.268 29.446 29.700 0.024 0.000 0.752 45 E HN 0.488 nan 8.360 nan 0.000 0.449 46 A N 1.262 124.112 122.820 0.049 0.000 1.917 46 A HA -0.241 4.077 4.320 -0.003 0.000 0.219 46 A C 2.157 179.784 177.584 0.073 0.000 1.182 46 A CA 1.850 53.917 52.037 0.050 0.000 0.633 46 A CB -1.041 17.981 19.000 0.036 0.000 0.819 46 A HN 0.454 nan 8.150 nan 0.000 0.448 47 H N -0.357 118.714 119.070 0.002 0.000 2.387 47 H HA -0.124 4.431 4.556 -0.003 0.000 0.299 47 H C 2.270 177.604 175.328 0.009 0.000 1.090 47 H CA 1.724 57.774 56.048 0.003 0.000 1.332 47 H CB -0.320 29.434 29.762 -0.013 0.000 1.386 47 H HN 0.442 nan 8.280 nan 0.000 0.516 48 G N 0.268 109.110 108.800 0.069 0.000 2.404 48 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.215 48 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.215 48 G C 1.963 176.854 174.900 -0.015 0.000 1.174 48 G CA 0.948 46.060 45.100 0.020 0.000 0.780 48 G HN 0.332 nan 8.290 nan 0.000 0.537 49 V N 1.202 121.119 119.914 0.006 0.000 2.282 49 V HA -0.218 3.900 4.120 -0.003 0.000 0.249 49 V C 2.807 178.910 176.094 0.015 0.000 1.057 49 V CA 1.888 64.196 62.300 0.014 0.000 1.032 49 V CB -0.407 31.432 31.823 0.026 0.000 0.645 49 V HN 0.400 nan 8.190 nan 0.000 0.447 50 I N -0.586 119.981 120.570 -0.005 0.000 2.315 50 I HA -0.206 3.962 4.170 -0.003 0.000 0.248 50 I C 2.709 178.785 176.117 -0.068 0.000 1.117 50 I CA 1.515 62.823 61.300 0.013 0.000 1.404 50 I CB -0.459 37.530 38.000 -0.018 0.000 1.071 50 I HN 0.205 nan 8.210 nan 0.000 0.419 51 R N 1.299 121.695 120.500 -0.174 0.000 2.091 51 R HA -0.180 4.158 4.340 -0.003 0.000 0.238 51 R C 1.394 177.656 176.300 -0.063 0.000 1.136 51 R CA 1.703 57.703 56.100 -0.167 0.000 0.959 51 R CB -0.205 29.978 30.300 -0.195 0.000 0.856 51 R HN 0.350 nan 8.270 nan 0.000 0.437 52 N N 0.421 119.105 118.700 -0.027 0.000 2.515 52 N HA 0.007 4.745 4.740 -0.003 0.000 0.191 52 N C -0.537 174.993 175.510 0.033 0.000 1.182 52 N CA 0.359 53.411 53.050 0.004 0.000 0.879 52 N CB 0.532 39.023 38.487 0.007 0.000 0.984 52 N HN 0.058 nan 8.380 nan 0.000 0.453 53 S N -0.390 115.352 115.700 0.069 0.000 2.565 53 S HA 0.418 4.887 4.470 -0.003 0.000 0.290 53 S C 0.199 174.902 174.600 0.173 0.000 1.150 53 S CA -0.569 57.717 58.200 0.142 0.000 1.058 53 S CB 2.013 65.379 63.200 0.277 0.000 1.032 53 S HN -0.006 nan 8.310 nan 0.000 0.510 54 T N 2.991 117.642 114.554 0.161 0.000 2.794 54 T HA 0.424 4.772 4.350 -0.003 0.000 0.280 54 T C -1.188 173.664 174.700 0.254 0.000 0.987 54 T CA -0.202 61.998 62.100 0.167 0.000 0.993 54 T CB 0.205 69.122 68.868 0.083 0.000 0.939 54 T HN 0.383 nan 8.240 nan 0.000 0.449 55 Y N 1.533 121.832 120.300 -0.003 0.000 2.330 55 Y HA 0.627 5.175 4.550 -0.003 0.000 0.336 55 Y C 0.805 176.705 175.900 -0.000 0.000 1.036 55 Y CA -0.721 57.379 58.100 0.000 0.000 1.125 55 Y CB 1.490 39.952 38.460 0.003 0.000 1.194 55 Y HN 0.833 nan 8.280 nan 0.000 0.469 56 G N 2.131 110.967 108.800 0.061 0.000 3.013 56 G HA2 0.263 4.222 3.960 -0.003 0.000 0.278 56 G HA3 0.263 4.222 3.960 -0.003 0.000 0.278 56 G C 0.524 175.433 174.900 0.014 0.000 1.353 56 G CA -0.822 44.299 45.100 0.036 0.000 1.043 56 G HN 0.608 nan 8.290 nan 0.000 0.523 57 R N -0.551 119.955 120.500 0.011 0.000 2.185 57 R HA -0.170 4.168 4.340 -0.003 0.000 0.247 57 R C 2.558 178.845 176.300 -0.022 0.000 1.159 57 R CA 1.883 57.984 56.100 0.002 0.000 0.988 57 R CB -0.565 29.736 30.300 0.001 0.000 0.871 57 R HN 0.521 nan 8.270 nan 0.000 0.458 58 A N 0.654 123.450 122.820 -0.041 0.000 1.948 58 A HA -0.245 4.074 4.320 -0.003 0.000 0.220 58 A C 1.971 179.500 177.584 -0.093 0.000 1.177 58 A CA 1.688 53.688 52.037 -0.062 0.000 0.636 58 A CB -0.378 18.580 19.000 -0.069 0.000 0.815 58 A HN 0.377 nan 8.150 nan 0.000 0.449 59 Q N -0.767 118.949 119.800 -0.141 0.000 2.297 59 Q HA 0.194 4.532 4.340 -0.003 0.000 0.204 59 Q C 2.044 177.999 176.000 -0.075 0.000 0.962 59 Q CA 1.222 56.899 55.803 -0.211 0.000 0.879 59 Q CB -0.549 27.869 28.738 -0.534 0.000 0.947 59 Q HN 0.664 nan 8.270 nan 0.000 0.462 60 A N 0.042 122.847 122.820 -0.025 0.000 2.206 60 A HA -0.077 4.241 4.320 -0.003 0.000 0.211 60 A C 1.484 179.055 177.584 -0.020 0.000 1.158 60 A CA 0.764 52.799 52.037 -0.004 0.000 0.761 60 A CB -0.049 18.956 19.000 0.008 0.000 0.801 60 A HN 0.286 nan 8.150 nan 0.000 0.473 61 E N -1.050 119.132 120.200 -0.031 0.000 2.472 61 E HA 0.119 4.468 4.350 -0.003 0.000 0.196 61 E C 0.327 176.909 176.600 -0.029 0.000 1.033 61 E CA 0.161 56.544 56.400 -0.028 0.000 0.886 61 E CB 0.284 29.967 29.700 -0.028 0.000 0.944 61 E HN 0.435 nan 8.360 nan 0.000 0.492 62 K N 0.155 120.536 120.400 -0.033 0.000 2.464 62 K HA 0.325 4.644 4.320 -0.003 0.000 0.253 62 K C -1.298 175.294 176.600 -0.012 0.000 0.933 62 K CA -0.488 55.785 56.287 -0.024 0.000 0.801 62 K CB 1.997 34.480 32.500 -0.029 0.000 1.271 62 K HN -0.201 nan 8.250 nan 0.000 0.430 63 S N 4.433 120.135 115.700 0.004 0.000 2.439 63 S HA 0.264 4.733 4.470 -0.003 0.000 0.282 63 S C -2.449 172.190 174.600 0.065 0.000 1.170 63 S CA -1.089 57.134 58.200 0.039 0.000 1.054 63 S CB 0.680 63.903 63.200 0.038 0.000 0.956 63 S HN 0.416 nan 8.310 nan 0.000 0.490 64 P HA 0.112 nan 4.420 nan 0.000 0.261 64 P C 0.295 177.635 177.300 0.067 0.000 1.203 64 P CA 0.060 63.204 63.100 0.073 0.000 0.767 64 P CB 0.384 32.146 31.700 0.103 0.000 0.785 65 E N 1.837 122.060 120.200 0.038 0.000 2.268 65 E HA -0.208 4.140 4.350 -0.003 0.000 0.195 65 E C 1.705 178.317 176.600 0.019 0.000 0.995 65 E CA 0.624 57.042 56.400 0.030 0.000 0.836 65 E CB 0.095 29.806 29.700 0.020 0.000 0.763 65 E HN 0.581 nan 8.360 nan 0.000 0.491 66 Q N 0.581 120.392 119.800 0.017 0.000 2.084 66 Q HA -0.183 4.155 4.340 -0.003 0.000 0.202 66 Q C 2.182 178.176 176.000 -0.009 0.000 0.978 66 Q CA 1.082 56.890 55.803 0.009 0.000 0.844 66 Q CB 0.080 28.827 28.738 0.015 0.000 0.898 66 Q HN 0.314 nan 8.270 nan 0.000 0.426 67 L N 0.207 121.416 121.223 -0.023 0.000 2.056 67 L HA -0.185 4.153 4.340 -0.003 0.000 0.207 67 L C 2.464 179.242 176.870 -0.153 0.000 1.078 67 L CA 0.826 55.599 54.840 -0.112 0.000 0.749 67 L CB -0.637 41.313 42.059 -0.182 0.000 0.901 67 L HN 0.307 nan 8.230 nan 0.000 0.433 68 L N 0.061 121.242 121.223 -0.070 0.000 2.079 68 L HA -0.144 4.194 4.340 -0.003 0.000 0.210 68 L C 2.709 179.571 176.870 -0.012 0.000 1.081 68 L CA 1.395 56.219 54.840 -0.025 0.000 0.752 68 L CB -1.130 40.954 42.059 0.042 0.000 0.896 68 L HN 0.305 nan 8.230 nan 0.000 0.433 69 G N -0.443 108.353 108.800 -0.006 0.000 2.414 69 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.215 69 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.215 69 G C 1.607 176.514 174.900 0.011 0.000 1.188 69 G CA 0.822 45.927 45.100 0.008 0.000 0.783 69 G HN 0.153 nan 8.290 nan 0.000 0.537 70 V N 1.033 120.944 119.914 -0.005 0.000 2.287 70 V HA -0.183 3.935 4.120 -0.003 0.000 0.248 70 V C 2.969 179.079 176.094 0.026 0.000 1.053 70 V CA 1.774 64.075 62.300 0.003 0.000 1.027 70 V CB -0.492 31.317 31.823 -0.023 0.000 0.646 70 V HN 0.342 nan 8.190 nan 0.000 0.447 71 L N -0.581 120.638 121.223 -0.008 0.000 2.046 71 L HA -0.218 4.120 4.340 -0.003 0.000 0.208 71 L C 2.609 179.536 176.870 0.094 0.000 1.077 71 L CA 1.668 56.533 54.840 0.041 0.000 0.747 71 L CB -0.555 41.479 42.059 -0.042 0.000 0.896 71 L HN 0.346 nan 8.230 nan 0.000 0.432 72 Q N 0.303 120.138 119.800 0.058 0.000 2.167 72 Q HA -0.202 4.136 4.340 -0.003 0.000 0.202 72 Q C 2.218 178.259 176.000 0.068 0.000 0.970 72 Q CA 1.463 57.302 55.803 0.060 0.000 0.855 72 Q CB -0.100 28.664 28.738 0.043 0.000 0.911 72 Q HN 0.252 nan 8.270 nan 0.000 0.438 73 R N -1.453 119.093 120.500 0.076 0.000 2.090 73 R HA -0.141 4.198 4.340 -0.003 0.000 0.228 73 R C 1.912 178.275 176.300 0.105 0.000 1.110 73 R CA 1.153 57.298 56.100 0.075 0.000 0.973 73 R CB -0.326 30.013 30.300 0.065 0.000 0.869 73 R HN 0.379 nan 8.270 nan 0.000 0.440 74 Y N 1.381 121.683 120.300 0.003 0.000 2.200 74 Y HA -0.232 4.316 4.550 -0.003 0.000 0.290 74 Y C 2.328 178.232 175.900 0.007 0.000 1.137 74 Y CA 2.058 60.158 58.100 -0.001 0.000 1.163 74 Y CB -0.320 38.138 38.460 -0.005 0.000 0.988 74 Y HN 0.144 nan 8.280 nan 0.000 0.518 75 Q N -0.174 119.618 119.800 -0.014 0.000 2.170 75 Q HA -0.204 4.134 4.340 -0.003 0.000 0.203 75 Q C 1.419 177.388 176.000 -0.052 0.000 0.976 75 Q CA 1.963 57.713 55.803 -0.088 0.000 0.858 75 Q CB -0.081 28.667 28.738 0.016 0.000 0.907 75 Q HN 0.459 nan 8.270 nan 0.000 0.433 76 D N 0.273 120.677 120.400 0.007 0.000 2.149 76 D HA -0.135 4.503 4.640 -0.003 0.000 0.201 76 D C 1.826 178.131 176.300 0.008 0.000 0.972 76 D CA 0.631 54.666 54.000 0.059 0.000 0.835 76 D CB -0.141 40.693 40.800 0.057 0.000 0.966 76 D HN 0.247 nan 8.370 nan 0.000 0.476 77 L N 0.459 121.648 121.223 -0.057 0.000 1.994 77 L HA -0.169 4.170 4.340 -0.003 0.000 0.208 77 L C 2.209 178.999 176.870 -0.134 0.000 1.071 77 L CA 1.598 56.384 54.840 -0.090 0.000 0.745 77 L CB -0.452 41.552 42.059 -0.091 0.000 0.892 77 L HN 0.033 nan 8.230 nan 0.000 0.431 78 C N -0.433 118.705 119.300 -0.270 0.000 2.401 78 C HA -0.262 4.196 4.460 -0.003 0.000 0.276 78 C C 2.691 177.668 174.990 -0.022 0.000 1.233 78 C CA 1.296 60.168 59.018 -0.243 0.000 1.753 78 C CB -1.664 25.816 27.740 -0.434 0.000 2.029 78 C HN 0.722 nan 8.230 nan 0.000 0.478 79 H N 1.033 120.041 119.070 -0.103 0.000 2.319 79 H HA -0.152 4.403 4.556 -0.002 0.000 0.299 79 H C 1.960 177.328 175.328 0.066 0.000 1.092 79 H CA 1.793 57.828 56.048 -0.022 0.000 1.302 79 H CB -0.118 29.629 29.762 -0.025 0.000 1.373 79 H HN 0.464 nan 8.280 nan 0.000 0.497 80 N N 0.455 119.106 118.700 -0.082 0.000 2.142 80 N HA -0.124 4.615 4.740 -0.003 0.000 0.186 80 N C 2.191 177.754 175.510 0.088 0.000 1.023 80 N CA 1.123 54.116 53.050 -0.095 0.000 0.852 80 N CB -0.434 38.010 38.487 -0.071 0.000 0.998 80 N HN 0.199 nan 8.380 nan 0.000 0.424 81 V N 0.959 120.931 119.914 0.096 0.000 2.332 81 V HA -0.251 3.867 4.120 -0.003 0.000 0.248 81 V C 2.066 178.309 176.094 0.248 0.000 1.055 81 V CA 1.405 63.798 62.300 0.154 0.000 1.038 81 V CB -0.724 31.025 31.823 -0.123 0.000 0.651 81 V HN 0.272 nan 8.190 nan 0.000 0.450 82 Y N 0.061 120.410 120.300 0.082 0.000 2.145 82 Y HA -0.304 4.245 4.550 -0.002 0.000 0.286 82 Y C 2.616 178.592 175.900 0.126 0.000 1.145 82 Y CA 2.201 60.363 58.100 0.103 0.000 1.148 82 Y CB -0.438 38.075 38.460 0.088 0.000 0.981 82 Y HN 0.241 nan 8.280 nan 0.000 0.507 83 C N 0.257 119.748 119.300 0.317 0.000 2.440 83 C HA -0.179 4.279 4.460 -0.003 0.000 0.278 83 C C 2.583 177.630 174.990 0.095 0.000 1.295 83 C CA 1.345 60.483 59.018 0.201 0.000 1.738 83 C CB -1.090 26.738 27.740 0.147 0.000 1.987 83 C HN 0.634 nan 8.230 nan 0.000 0.492 84 Q N 0.680 120.553 119.800 0.121 0.000 2.079 84 Q HA -0.078 4.260 4.340 -0.003 0.000 0.200 84 Q C 2.540 178.538 176.000 -0.002 0.000 0.974 84 Q CA 1.634 57.467 55.803 0.051 0.000 0.840 84 Q CB -0.348 28.482 28.738 0.153 0.000 0.898 84 Q HN 0.708 nan 8.270 nan 0.000 0.430 85 A N 1.363 124.295 122.820 0.188 0.000 1.917 85 A HA -0.236 4.082 4.320 -0.003 0.000 0.219 85 A C 1.905 179.465 177.584 -0.039 0.000 1.182 85 A CA 1.486 53.605 52.037 0.136 0.000 0.633 85 A CB -0.392 18.695 19.000 0.144 0.000 0.819 85 A HN 0.229 nan 8.150 nan 0.000 0.448 86 E N -0.525 119.615 120.200 -0.100 0.000 2.204 86 E HA -0.100 4.249 4.350 -0.003 0.000 0.194 86 E C 2.051 178.614 176.600 -0.063 0.000 0.989 86 E CA 1.403 57.736 56.400 -0.111 0.000 0.824 86 E CB -0.549 29.081 29.700 -0.117 0.000 0.756 86 E HN 0.648 nan 8.360 nan 0.000 0.477 87 T N 1.690 116.229 114.554 -0.025 0.000 2.708 87 T HA -0.092 4.256 4.350 -0.003 0.000 0.266 87 T C 2.120 176.813 174.700 -0.011 0.000 1.037 87 T CA 0.919 63.037 62.100 0.030 0.000 1.146 87 T CB -0.167 68.721 68.868 0.033 0.000 0.865 87 T HN 0.140 nan 8.240 nan 0.000 0.435 88 I N 0.640 121.165 120.570 -0.075 0.000 2.226 88 I HA -0.176 3.993 4.170 -0.003 0.000 0.245 88 I C 2.813 178.936 176.117 0.010 0.000 1.100 88 I CA 1.312 62.582 61.300 -0.050 0.000 1.374 88 I CB -0.405 37.523 38.000 -0.119 0.000 1.057 88 I HN 0.127 nan 8.210 nan 0.000 0.413 89 R N 0.222 120.713 120.500 -0.016 0.000 2.091 89 R HA -0.143 4.195 4.340 -0.003 0.000 0.238 89 R C 2.357 178.633 176.300 -0.040 0.000 1.136 89 R CA 2.027 58.119 56.100 -0.014 0.000 0.959 89 R CB -0.543 29.735 30.300 -0.036 0.000 0.856 89 R HN 0.331 nan 8.270 nan 0.000 0.437 90 T N 0.358 114.853 114.554 -0.099 0.000 2.821 90 T HA -0.081 4.268 4.350 -0.003 0.000 0.267 90 T C 1.911 176.551 174.700 -0.101 0.000 1.046 90 T CA 1.170 63.154 62.100 -0.194 0.000 1.139 90 T CB -0.075 68.491 68.868 -0.505 0.000 0.871 90 T HN -0.004 nan 8.240 nan 0.000 0.454 91 V N 1.257 121.169 119.914 -0.003 0.000 2.343 91 V HA -0.135 3.983 4.120 -0.003 0.000 0.247 91 V C 2.299 178.433 176.094 0.066 0.000 1.051 91 V CA 1.504 63.854 62.300 0.083 0.000 1.036 91 V CB -0.538 31.370 31.823 0.141 0.000 0.654 91 V HN 0.477 nan 8.190 nan 0.000 0.451 92 I N 0.307 120.912 120.570 0.058 0.000 2.162 92 I HA -0.150 4.018 4.170 -0.003 0.000 0.238 92 I C 2.706 178.827 176.117 0.007 0.000 1.076 92 I CA 1.396 62.720 61.300 0.039 0.000 1.353 92 I CB -0.729 37.299 38.000 0.047 0.000 1.063 92 I HN 0.239 nan 8.210 nan 0.000 0.408 93 A N 1.540 124.360 122.820 0.001 0.000 1.948 93 A HA -0.205 4.114 4.320 -0.003 0.000 0.220 93 A C 2.267 179.848 177.584 -0.005 0.000 1.177 93 A CA 1.999 54.036 52.037 0.000 0.000 0.636 93 A CB -1.085 17.912 19.000 -0.005 0.000 0.815 93 A HN 0.651 nan 8.150 nan 0.000 0.449 94 I N -4.528 116.034 120.570 -0.013 0.000 3.444 94 I HA 0.067 4.235 4.170 -0.003 0.000 0.287 94 I C 1.449 177.571 176.117 0.007 0.000 1.302 94 I CA 0.801 62.098 61.300 -0.005 0.000 1.368 94 I CB -0.155 37.839 38.000 -0.010 0.000 1.048 94 I HN 0.133 nan 8.210 nan 0.000 0.487 95 R N 0.821 121.324 120.500 0.005 0.000 2.472 95 R HA 0.446 4.785 4.340 -0.003 0.000 0.279 95 R C 0.223 176.510 176.300 -0.021 0.000 0.953 95 R CA -0.360 55.740 56.100 0.000 0.000 1.088 95 R CB 0.619 30.925 30.300 0.009 0.000 1.197 95 R HN 0.297 nan 8.270 nan 0.000 0.536 96 I N 4.573 125.128 120.570 -0.025 0.000 2.581 96 I HA 0.010 4.178 4.170 -0.003 0.000 0.285 96 I C -1.562 174.547 176.117 -0.013 0.000 1.129 96 I CA -1.276 59.999 61.300 -0.041 0.000 1.397 96 I CB 0.419 38.408 38.000 -0.019 0.000 1.399 96 I HN -0.101 nan 8.210 nan 0.000 0.537 97 P HA 0.079 nan 4.420 nan 0.000 0.277 97 P C -0.408 176.900 177.300 0.014 0.000 1.271 97 P CA -0.652 62.442 63.100 -0.011 0.000 0.795 97 P CB 0.459 32.141 31.700 -0.030 0.000 1.101 98 E N 0.001 120.212 120.200 0.017 0.000 2.708 98 E HA -0.195 4.153 4.350 -0.003 0.000 0.260 98 E C -0.248 176.389 176.600 0.061 0.000 0.937 98 E CA 0.353 56.778 56.400 0.041 0.000 0.953 98 E CB -0.097 29.615 29.700 0.021 0.000 0.915 98 E HN 0.407 nan 8.360 nan 0.000 0.487 99 H N 4.126 123.202 119.070 0.010 0.000 2.803 99 H HA 0.203 4.757 4.556 -0.003 0.000 0.330 99 H C -0.694 174.640 175.328 0.010 0.000 1.057 99 H CA 0.489 56.547 56.048 0.018 0.000 1.458 99 H CB 0.470 30.245 29.762 0.022 0.000 1.470 99 H HN 0.347 nan 8.280 nan 0.000 0.560 100 K N 3.263 123.503 120.400 -0.268 0.000 2.532 100 K HA 0.104 4.423 4.320 -0.003 0.000 0.265 100 K C -0.086 176.400 176.600 -0.191 0.000 0.948 100 K CA -0.914 55.301 56.287 -0.120 0.000 0.842 100 K CB 1.799 34.253 32.500 -0.076 0.000 1.392 100 K HN 0.562 nan 8.250 nan 0.000 0.436 101 E N 0.209 120.370 120.200 -0.064 0.000 2.502 101 E HA 0.084 4.432 4.350 -0.003 0.000 0.194 101 E C -0.014 176.558 176.600 -0.047 0.000 1.062 101 E CA 0.226 56.598 56.400 -0.047 0.000 0.867 101 E CB 0.499 30.203 29.700 0.007 0.000 0.888 101 E HN 0.562 nan 8.360 nan 0.000 0.510 102 A N 0.213 123.001 122.820 -0.053 0.000 2.567 102 A HA 0.502 4.821 4.320 -0.003 0.000 0.289 102 A C -0.813 176.743 177.584 -0.047 0.000 1.177 102 A CA -0.175 51.839 52.037 -0.038 0.000 0.694 102 A CB 0.985 19.973 19.000 -0.020 0.000 1.292 102 A HN -0.029 nan 8.150 nan 0.000 0.425 103 D N -0.475 119.904 120.400 -0.035 0.000 2.699 103 D HA -0.123 4.515 4.640 -0.003 0.000 0.239 103 D C -0.217 176.052 176.300 -0.051 0.000 1.136 103 D CA 1.263 55.240 54.000 -0.038 0.000 0.668 103 D CB -1.071 39.707 40.800 -0.037 0.000 1.060 103 D HN 0.483 nan 8.370 nan 0.000 0.429 104 N N 0.192 118.862 118.700 -0.049 0.000 2.338 104 N HA 0.171 4.910 4.740 -0.003 0.000 0.251 104 N C 1.679 177.165 175.510 -0.041 0.000 1.199 104 N CA -0.286 52.732 53.050 -0.053 0.000 0.879 104 N CB 0.239 38.694 38.487 -0.054 0.000 1.159 104 N HN 0.373 nan 8.380 nan 0.000 0.514 105 L N -0.381 120.817 121.223 -0.041 0.000 2.056 105 L HA -0.012 4.327 4.340 -0.003 0.000 0.207 105 L C 2.375 179.214 176.870 -0.052 0.000 1.078 105 L CA 1.513 56.330 54.840 -0.039 0.000 0.749 105 L CB -0.456 41.580 42.059 -0.038 0.000 0.901 105 L HN 0.212 nan 8.230 nan 0.000 0.433 106 G N -0.456 108.304 108.800 -0.066 0.000 2.394 106 G HA2 -0.141 3.817 3.960 -0.003 0.000 0.215 106 G HA3 -0.141 3.817 3.960 -0.003 0.000 0.215 106 G C 1.604 176.445 174.900 -0.099 0.000 1.165 106 G CA 0.635 45.685 45.100 -0.084 0.000 0.784 106 G HN 0.149 nan 8.290 nan 0.000 0.535 107 V N 1.818 121.669 119.914 -0.105 0.000 2.324 107 V HA -0.225 3.893 4.120 -0.003 0.000 0.250 107 V C 3.324 179.328 176.094 -0.150 0.000 1.060 107 V CA 2.107 64.310 62.300 -0.163 0.000 1.042 107 V CB -0.930 30.823 31.823 -0.118 0.000 0.650 107 V HN 0.469 nan 8.190 nan 0.000 0.450 108 A N -0.389 122.405 122.820 -0.043 0.000 1.933 108 A HA -0.141 4.178 4.320 -0.003 0.000 0.218 108 A C 2.393 179.979 177.584 0.003 0.000 1.175 108 A CA 1.953 54.003 52.037 0.021 0.000 0.628 108 A CB -0.604 18.408 19.000 0.020 0.000 0.814 108 A HN 0.352 nan 8.150 nan 0.000 0.444 109 V N -0.003 119.889 119.914 -0.037 0.000 2.295 109 V HA -0.340 3.779 4.120 -0.003 0.000 0.246 109 V C 2.653 178.722 176.094 -0.042 0.000 1.049 109 V CA 2.299 64.577 62.300 -0.037 0.000 1.024 109 V CB -0.975 30.810 31.823 -0.063 0.000 0.648 109 V HN 0.647 nan 8.190 nan 0.000 0.447 110 Q N -0.871 118.869 119.800 -0.100 0.000 2.002 110 Q HA -0.237 4.101 4.340 -0.003 0.000 0.204 110 Q C 2.346 178.299 176.000 -0.079 0.000 0.988 110 Q CA 1.966 57.692 55.803 -0.128 0.000 0.843 110 Q CB -0.346 28.251 28.738 -0.235 0.000 0.908 110 Q HN 0.691 nan 8.270 nan 0.000 0.420 111 H N -0.036 119.041 119.070 0.012 0.000 2.387 111 H HA -0.062 4.492 4.556 -0.003 0.000 0.299 111 H C 2.057 177.398 175.328 0.022 0.000 1.099 111 H CA 1.362 57.421 56.048 0.018 0.000 1.315 111 H CB -0.409 29.362 29.762 0.015 0.000 1.380 111 H HN 0.354 nan 8.280 nan 0.000 0.513 112 A N 0.632 123.525 122.820 0.122 0.000 1.865 112 A HA -0.129 4.189 4.320 -0.003 0.000 0.217 112 A C 2.848 180.479 177.584 0.078 0.000 1.191 112 A CA 1.977 54.064 52.037 0.083 0.000 0.623 112 A CB -0.864 18.168 19.000 0.053 0.000 0.826 112 A HN 0.235 nan 8.150 nan 0.000 0.444 113 V N -0.090 119.867 119.914 0.071 0.000 2.453 113 V HA -0.183 3.935 4.120 -0.003 0.000 0.247 113 V C 2.499 178.652 176.094 0.099 0.000 1.048 113 V CA 1.584 63.937 62.300 0.089 0.000 1.049 113 V CB -0.730 31.149 31.823 0.093 0.000 0.672 113 V HN 0.538 nan 8.190 nan 0.000 0.457 114 L N -0.106 121.174 121.223 0.095 0.000 2.127 114 L HA -0.217 4.122 4.340 -0.003 0.000 0.211 114 L C 2.580 179.503 176.870 0.087 0.000 1.089 114 L CA 1.723 56.620 54.840 0.095 0.000 0.757 114 L CB -0.482 41.646 42.059 0.115 0.000 0.899 114 L HN 0.314 nan 8.230 nan 0.000 0.434 115 K N 0.804 121.258 120.400 0.089 0.000 2.097 115 K HA -0.167 4.152 4.320 -0.003 0.000 0.205 115 K C 2.101 178.739 176.600 0.062 0.000 1.050 115 K CA 1.378 57.707 56.287 0.070 0.000 0.938 115 K CB -0.042 32.497 32.500 0.065 0.000 0.718 115 K HN 0.440 nan 8.250 nan 0.000 0.442 116 I N -1.984 118.628 120.570 0.069 0.000 2.617 116 I HA -0.103 4.065 4.170 -0.003 0.000 0.256 116 I C 1.735 177.893 176.117 0.068 0.000 1.167 116 I CA 0.994 62.331 61.300 0.063 0.000 1.469 116 I CB -0.190 37.848 38.000 0.064 0.000 1.098 116 I HN 0.014 nan 8.210 nan 0.000 0.436 117 I N 1.759 122.380 120.570 0.084 0.000 2.546 117 I HA -0.188 3.981 4.170 -0.003 0.000 0.255 117 I C 1.872 178.019 176.117 0.050 0.000 1.163 117 I CA 1.098 62.449 61.300 0.086 0.000 1.457 117 I CB -0.523 37.537 38.000 0.099 0.000 1.092 117 I HN 0.231 nan 8.210 nan 0.000 0.434 118 D N 0.669 121.097 120.400 0.046 0.000 2.117 118 D HA -0.177 4.461 4.640 -0.003 0.000 0.198 118 D C 2.103 178.430 176.300 0.045 0.000 0.982 118 D CA 0.921 54.944 54.000 0.038 0.000 0.828 118 D CB -0.189 40.637 40.800 0.042 0.000 0.967 118 D HN 0.241 nan 8.370 nan 0.000 0.464 119 E N 0.321 120.549 120.200 0.047 0.000 2.110 119 E HA -0.160 4.188 4.350 -0.003 0.000 0.193 119 E C 2.138 178.765 176.600 0.045 0.000 0.988 119 E CA 0.400 56.829 56.400 0.047 0.000 0.804 119 E CB -0.108 29.617 29.700 0.043 0.000 0.745 119 E HN 0.167 nan 8.360 nan 0.000 0.458 120 L N 1.481 122.725 121.223 0.034 0.000 2.017 120 L HA -0.170 4.168 4.340 -0.003 0.000 0.208 120 L C 1.969 178.861 176.870 0.036 0.000 1.073 120 L CA 1.889 56.738 54.840 0.015 0.000 0.745 120 L CB -0.318 41.739 42.059 -0.004 0.000 0.894 120 L HN 0.040 nan 8.230 nan 0.000 0.432 121 E N -0.525 119.704 120.200 0.047 0.000 2.028 121 E HA -0.164 4.184 4.350 -0.003 0.000 0.190 121 E C 2.162 178.853 176.600 0.153 0.000 0.984 121 E CA 1.288 57.749 56.400 0.102 0.000 0.800 121 E CB -0.091 29.604 29.700 -0.008 0.000 0.758 121 E HN 0.389 nan 8.360 nan 0.000 0.448 122 I N 1.107 121.746 120.570 0.115 0.000 2.163 122 I HA -0.175 3.993 4.170 -0.003 0.000 0.240 122 I C 2.247 178.415 176.117 0.086 0.000 1.081 122 I CA 1.496 62.862 61.300 0.111 0.000 1.353 122 I CB -0.754 37.299 38.000 0.088 0.000 1.054 122 I HN -0.032 nan 8.210 nan 0.000 0.407 123 K N 0.157 120.603 120.400 0.076 0.000 2.078 123 K HA 0.018 4.336 4.320 -0.003 0.000 0.203 123 K C 2.134 178.784 176.600 0.082 0.000 1.043 123 K CA 1.238 57.569 56.287 0.072 0.000 0.960 123 K CB -0.168 32.375 32.500 0.071 0.000 0.761 123 K HN 0.140 nan 8.250 nan 0.000 0.448 124 T N 1.073 115.683 114.554 0.092 0.000 2.732 124 T HA -0.002 4.347 4.350 -0.003 0.000 0.261 124 T C 1.581 176.334 174.700 0.088 0.000 1.040 124 T CA 1.021 63.195 62.100 0.124 0.000 1.145 124 T CB -0.117 68.803 68.868 0.087 0.000 0.866 124 T HN 0.054 nan 8.240 nan 0.000 0.427 125 L N 0.729 121.983 121.223 0.053 0.000 2.465 125 L HA 0.188 4.526 4.340 -0.003 0.000 0.224 125 L C 1.822 178.671 176.870 -0.034 0.000 1.145 125 L CA 0.344 55.190 54.840 0.008 0.000 0.834 125 L CB -0.816 41.263 42.059 0.034 0.000 0.944 125 L HN 0.507 nan 8.230 nan 0.000 0.451 126 G N 0.575 109.380 108.800 0.008 0.000 2.305 126 G HA2 -0.342 3.617 3.960 -0.003 0.000 0.287 126 G HA3 -0.342 3.617 3.960 -0.003 0.000 0.287 126 G C 1.032 175.891 174.900 -0.069 0.000 1.036 126 G CA 0.653 45.746 45.100 -0.011 0.000 0.887 126 G HN 0.530 nan 8.290 nan 0.000 0.505 127 S N -1.268 114.423 115.700 -0.015 0.000 2.489 127 S HA 0.345 4.814 4.470 -0.003 0.000 0.228 127 S C 1.563 176.247 174.600 0.140 0.000 0.995 127 S CA 0.891 59.065 58.200 -0.044 0.000 0.934 127 S CB 0.324 63.566 63.200 0.069 0.000 0.771 127 S HN 1.599 nan 8.310 nan 0.000 0.522 128 G N 0.576 109.469 108.800 0.156 0.000 2.539 128 G HA2 0.333 4.291 3.960 -0.003 0.000 0.258 128 G HA3 0.333 4.291 3.960 -0.003 0.000 0.258 128 G C 0.276 175.291 174.900 0.192 0.000 1.202 128 G CA -0.476 44.721 45.100 0.162 0.000 0.851 128 G HN 0.347 nan 8.290 nan 0.000 0.556 129 E N -0.200 120.072 120.200 0.120 0.000 2.106 129 E HA -0.046 4.302 4.350 -0.003 0.000 0.192 129 E C 0.739 177.379 176.600 0.067 0.000 0.984 129 E CA 0.848 57.288 56.400 0.067 0.000 0.806 129 E CB 0.075 29.787 29.700 0.020 0.000 0.750 129 E HN 0.395 nan 8.360 nan 0.000 0.458 130 K N 0.461 120.901 120.400 0.067 0.000 2.513 130 K HA 0.159 4.478 4.320 -0.003 0.000 0.251 130 K C -1.102 175.533 176.600 0.058 0.000 0.939 130 K CA -0.525 55.795 56.287 0.056 0.000 0.793 130 K CB 1.718 34.240 32.500 0.038 0.000 1.241 130 K HN 0.036 nan 8.250 nan 0.000 0.431 131 S N 2.011 117.744 115.700 0.057 0.000 2.617 131 S HA 0.529 4.998 4.470 -0.003 0.000 0.269 131 S C 0.621 175.245 174.600 0.040 0.000 1.292 131 S CA -0.483 57.748 58.200 0.051 0.000 1.010 131 S CB 1.318 64.547 63.200 0.049 0.000 0.944 131 S HN 0.711 nan 8.310 nan 0.000 0.536 132 G N 0.418 109.240 108.800 0.037 0.000 2.588 132 G HA2 0.344 4.302 3.960 -0.003 0.000 0.278 132 G HA3 0.344 4.302 3.960 -0.003 0.000 0.278 132 G C 1.007 175.921 174.900 0.025 0.000 1.307 132 G CA -0.223 44.895 45.100 0.030 0.000 1.016 132 G HN 1.246 nan 8.290 nan 0.000 0.503 133 S N -1.456 114.257 115.700 0.021 0.000 2.547 133 S HA -0.011 4.458 4.470 -0.003 0.000 0.235 133 S C 2.182 176.792 174.600 0.016 0.000 0.980 133 S CA 1.091 59.301 58.200 0.017 0.000 0.941 133 S CB -0.243 62.965 63.200 0.014 0.000 0.763 133 S HN 0.876 nan 8.310 nan 0.000 0.532 134 G N 1.121 109.933 108.800 0.019 0.000 2.471 134 G HA2 0.385 4.344 3.960 -0.003 0.000 0.219 134 G HA3 0.385 4.344 3.960 -0.003 0.000 0.219 134 G C 0.974 175.884 174.900 0.017 0.000 1.125 134 G CA 0.192 45.304 45.100 0.019 0.000 0.775 134 G HN 1.292 nan 8.290 nan 0.000 0.548 135 G N -1.156 107.655 108.800 0.018 0.000 2.725 135 G HA2 0.356 4.314 3.960 -0.003 0.000 0.220 135 G HA3 0.356 4.314 3.960 -0.003 0.000 0.220 135 G C -0.088 174.823 174.900 0.018 0.000 1.357 135 G CA -0.171 44.938 45.100 0.015 0.000 0.866 135 G HN 1.443 nan 8.290 nan 0.000 0.548 136 A N 0.645 123.472 122.820 0.011 0.000 2.399 136 A HA 0.785 5.103 4.320 -0.003 0.000 0.327 136 A C -0.509 177.067 177.584 -0.013 0.000 1.367 136 A CA -0.207 51.837 52.037 0.011 0.000 0.842 136 A CB 1.174 20.186 19.000 0.019 0.000 1.142 136 A HN 0.743 nan 8.150 nan 0.000 0.495 137 P HA -0.008 nan 4.420 nan 0.000 0.231 137 P C 0.759 177.975 177.300 -0.140 0.000 1.168 137 P CA 0.744 63.812 63.100 -0.053 0.000 0.779 137 P CB 0.053 31.747 31.700 -0.010 0.000 0.844 138 T N 1.334 115.827 114.554 -0.101 0.000 2.919 138 T HA 0.184 4.533 4.350 -0.003 0.000 0.302 138 T C -1.522 173.098 174.700 -0.133 0.000 1.031 138 T CA -1.319 60.691 62.100 -0.150 0.000 1.127 138 T CB 0.706 69.571 68.868 -0.006 0.000 0.952 138 T HN -0.103 nan 8.240 nan 0.000 0.540 139 P HA 0.251 nan 4.420 nan 0.000 0.219 139 P C 0.094 177.326 177.300 -0.114 0.000 1.150 139 P CA 0.671 63.682 63.100 -0.149 0.000 0.814 139 P CB 0.235 31.832 31.700 -0.173 0.000 0.787 140 I N -2.082 118.455 120.570 -0.056 0.000 2.775 140 I HA 0.523 4.692 4.170 -0.003 0.000 0.295 140 I C -0.115 176.066 176.117 0.108 0.000 1.287 140 I CA -1.140 60.171 61.300 0.018 0.000 1.029 140 I CB 2.083 40.082 38.000 -0.001 0.000 1.282 140 I HN -0.120 nan 8.210 nan 0.000 0.426 141 G N 4.941 113.803 108.800 0.103 0.000 2.532 141 G HA2 0.274 4.232 3.960 -0.003 0.000 0.291 141 G HA3 0.274 4.232 3.960 -0.003 0.000 0.291 141 G C 0.667 175.547 174.900 -0.034 0.000 1.349 141 G CA -0.565 44.552 45.100 0.027 0.000 1.038 141 G HN 0.639 nan 8.290 nan 0.000 0.518 142 M N -0.926 118.475 119.600 -0.331 0.000 2.106 142 M HA -0.095 4.384 4.480 -0.003 0.000 0.259 142 M C 0.880 176.953 176.300 -0.379 0.000 1.068 142 M CA 1.632 56.613 55.300 -0.531 0.000 1.100 142 M CB -0.402 31.571 32.600 -1.045 0.000 1.351 142 M HN 0.540 nan 8.290 nan 0.000 0.404 143 Y N -0.594 119.737 120.300 0.051 0.000 2.960 143 Y HA 0.334 4.883 4.550 -0.002 0.000 0.393 143 Y C 1.536 177.498 175.900 0.104 0.000 1.118 143 Y CA -0.668 57.462 58.100 0.050 0.000 1.850 143 Y CB -0.790 37.685 38.460 0.025 0.000 1.827 143 Y HN 0.156 nan 8.280 nan 0.000 0.463 144 A N 0.279 123.220 122.820 0.203 0.000 1.898 144 A HA -0.105 4.214 4.320 -0.003 0.000 0.214 144 A C 2.012 179.709 177.584 0.189 0.000 1.183 144 A CA 0.981 53.166 52.037 0.248 0.000 0.622 144 A CB -0.384 18.782 19.000 0.278 0.000 0.824 144 A HN 0.516 nan 8.150 nan 0.000 0.444 145 L N 0.063 121.373 121.223 0.144 0.000 1.990 145 L HA -0.183 4.155 4.340 -0.003 0.000 0.213 145 L C 2.506 179.438 176.870 0.104 0.000 1.072 145 L CA 2.436 57.342 54.840 0.110 0.000 0.755 145 L CB -1.041 41.075 42.059 0.095 0.000 0.889 145 L HN 0.502 nan 8.230 nan 0.000 0.432 146 R N -0.054 120.511 120.500 0.108 0.000 2.103 146 R HA -0.190 4.148 4.340 -0.003 0.000 0.242 146 R C 2.172 178.510 176.300 0.063 0.000 1.142 146 R CA 1.879 58.024 56.100 0.075 0.000 0.960 146 R CB -0.316 30.037 30.300 0.088 0.000 0.858 146 R HN 0.525 nan 8.270 nan 0.000 0.439 147 E N -1.275 119.000 120.200 0.125 0.000 2.051 147 E HA -0.247 4.101 4.350 -0.003 0.000 0.192 147 E C 1.764 178.357 176.600 -0.012 0.000 0.991 147 E CA 1.510 58.008 56.400 0.163 0.000 0.799 147 E CB -0.357 29.563 29.700 0.367 0.000 0.748 147 E HN 0.397 nan 8.360 nan 0.000 0.449 148 Y N 1.562 121.568 120.300 -0.491 0.000 2.114 148 Y HA -0.220 4.329 4.550 -0.002 0.000 0.284 148 Y C 1.958 177.603 175.900 -0.425 0.000 1.143 148 Y CA 1.487 58.983 58.100 -1.007 0.000 1.135 148 Y CB -0.376 37.514 38.460 -0.951 0.000 0.980 148 Y HN -0.060 nan 8.280 nan 0.000 0.499 149 L N -0.904 120.131 121.223 -0.314 0.000 2.046 149 L HA -0.246 4.093 4.340 -0.003 0.000 0.208 149 L C 2.564 179.297 176.870 -0.229 0.000 1.077 149 L CA 1.578 56.234 54.840 -0.307 0.000 0.747 149 L CB -0.799 41.195 42.059 -0.110 0.000 0.896 149 L HN 0.135 nan 8.230 nan 0.000 0.432 150 S N -0.212 115.408 115.700 -0.134 0.000 2.368 150 S HA -0.147 4.321 4.470 -0.003 0.000 0.225 150 S C 2.210 176.762 174.600 -0.080 0.000 1.030 150 S CA 1.187 59.341 58.200 -0.077 0.000 0.999 150 S CB -0.261 62.928 63.200 -0.019 0.000 0.844 150 S HN 0.496 nan 8.310 nan 0.000 0.459 151 A N 1.575 124.344 122.820 -0.086 0.000 1.877 151 A HA -0.100 4.219 4.320 -0.003 0.000 0.216 151 A C 2.102 179.625 177.584 -0.102 0.000 1.186 151 A CA 1.513 53.532 52.037 -0.029 0.000 0.620 151 A CB -0.491 18.573 19.000 0.106 0.000 0.822 151 A HN 0.408 nan 8.150 nan 0.000 0.443 152 R N 0.027 120.371 120.500 -0.260 0.000 2.073 152 R HA -0.110 4.228 4.340 -0.003 0.000 0.229 152 R C 2.593 178.794 176.300 -0.164 0.000 1.120 152 R CA 1.705 57.643 56.100 -0.269 0.000 0.967 152 R CB -0.240 29.732 30.300 -0.547 0.000 0.862 152 R HN 0.688 nan 8.270 nan 0.000 0.436 153 S N -0.704 114.900 115.700 -0.160 0.000 2.382 153 S HA -0.113 4.355 4.470 -0.003 0.000 0.228 153 S C 1.845 176.408 174.600 -0.062 0.000 1.027 153 S CA 1.670 59.810 58.200 -0.100 0.000 0.991 153 S CB -0.458 62.688 63.200 -0.089 0.000 0.823 153 S HN 0.275 nan 8.310 nan 0.000 0.469 154 T N 2.152 116.674 114.554 -0.053 0.000 2.746 154 T HA -0.013 4.336 4.350 -0.003 0.000 0.267 154 T C 1.860 176.547 174.700 -0.022 0.000 1.039 154 T CA 1.493 63.575 62.100 -0.029 0.000 1.142 154 T CB -0.523 68.334 68.868 -0.018 0.000 0.866 154 T HN 0.311 nan 8.240 nan 0.000 0.444 155 V N 1.214 121.113 119.914 -0.025 0.000 2.488 155 V HA -0.091 4.027 4.120 -0.003 0.000 0.246 155 V C 2.432 178.520 176.094 -0.010 0.000 1.046 155 V CA 1.387 63.681 62.300 -0.010 0.000 1.053 155 V CB -0.540 31.282 31.823 -0.002 0.000 0.679 155 V HN 0.511 nan 8.190 nan 0.000 0.458 156 E N 0.102 120.288 120.200 -0.024 0.000 2.058 156 E HA -0.271 4.078 4.350 -0.003 0.000 0.194 156 E C 1.964 178.554 176.600 -0.016 0.000 0.997 156 E CA 1.719 58.107 56.400 -0.020 0.000 0.801 156 E CB -0.190 29.487 29.700 -0.038 0.000 0.746 156 E HN 0.557 nan 8.360 nan 0.000 0.450 157 D N 0.476 120.864 120.400 -0.020 0.000 2.092 157 D HA -0.149 4.489 4.640 -0.003 0.000 0.193 157 D C 1.748 178.043 176.300 -0.009 0.000 0.994 157 D CA 1.251 55.242 54.000 -0.015 0.000 0.828 157 D CB -0.003 40.788 40.800 -0.016 0.000 0.963 157 D HN 0.030 nan 8.370 nan 0.000 0.450 158 K N -0.188 120.208 120.400 -0.007 0.000 2.103 158 K HA -0.086 4.233 4.320 -0.003 0.000 0.207 158 K C 2.225 178.825 176.600 0.001 0.000 1.048 158 K CA 0.632 56.918 56.287 -0.002 0.000 0.930 158 K CB -0.091 32.409 32.500 -0.000 0.000 0.716 158 K HN 0.199 nan 8.250 nan 0.000 0.444 159 L N 0.494 121.719 121.223 0.002 0.000 2.072 159 L HA -0.128 4.210 4.340 -0.003 0.000 0.205 159 L C 2.215 179.087 176.870 0.003 0.000 1.079 159 L CA 0.904 55.748 54.840 0.007 0.000 0.752 159 L CB -0.234 41.834 42.059 0.015 0.000 0.906 159 L HN 0.154 nan 8.230 nan 0.000 0.436 160 L N -0.996 120.226 121.223 -0.002 0.000 2.084 160 L HA 0.184 4.522 4.340 -0.003 0.000 0.202 160 L C 1.232 178.099 176.870 -0.005 0.000 1.074 160 L CA 0.642 55.479 54.840 -0.005 0.000 0.757 160 L CB -0.801 41.253 42.059 -0.008 0.000 0.918 160 L HN 0.399 nan 8.230 nan 0.000 0.444 173 G N 0.509 109.309 108.800 -0.000 0.000 2.634 173 G HA2 0.490 4.449 3.960 -0.003 0.000 0.255 173 G HA3 0.490 4.449 3.960 -0.003 0.000 0.255 173 G C 0.660 175.562 174.900 0.002 0.000 1.205 173 G CA 0.526 45.627 45.100 0.001 0.000 0.884 173 G HN 1.281 nan 8.290 nan 0.000 0.549 174 S N -0.729 114.973 115.700 0.004 0.000 2.562 174 S HA 0.097 4.566 4.470 -0.003 0.000 0.281 174 S C 0.919 175.523 174.600 0.006 0.000 1.333 174 S CA -0.304 57.899 58.200 0.004 0.000 1.052 174 S CB 0.829 64.032 63.200 0.005 0.000 0.884 174 S HN 0.504 nan 8.310 nan 0.000 0.506 175 Q N 2.337 122.140 119.800 0.005 0.000 2.246 175 Q HA 0.133 4.471 4.340 -0.003 0.000 0.202 175 Q C 0.226 176.230 176.000 0.007 0.000 0.883 175 Q CA 0.010 55.816 55.803 0.006 0.000 0.952 175 Q CB 0.312 29.052 28.738 0.005 0.000 1.078 175 Q HN 0.607 nan 8.270 nan 0.000 0.493 176 S N 2.792 118.496 115.700 0.007 0.000 2.465 176 S HA 0.124 4.592 4.470 -0.003 0.000 0.280 176 S C -1.270 173.336 174.600 0.009 0.000 1.232 176 S CA -1.247 56.957 58.200 0.007 0.000 1.066 176 S CB 0.803 64.007 63.200 0.006 0.000 0.929 176 S HN 0.078 nan 8.310 nan 0.000 0.494 177 P HA -0.035 nan 4.420 nan 0.000 0.217 177 P C 1.254 178.558 177.300 0.007 0.000 1.151 177 P CA 0.919 64.025 63.100 0.009 0.000 0.828 177 P CB -0.018 31.686 31.700 0.007 0.000 0.788 178 S N 0.003 115.705 115.700 0.003 0.000 2.406 178 S HA -0.076 4.392 4.470 -0.003 0.000 0.228 178 S C 1.884 176.484 174.600 -0.000 0.000 1.020 178 S CA 0.558 58.757 58.200 -0.001 0.000 0.965 178 S CB -1.067 62.131 63.200 -0.002 0.000 0.798 178 S HN 0.044 nan 8.310 nan 0.000 0.488 179 L N 1.517 122.743 121.223 0.005 0.000 2.079 179 L HA -0.036 4.303 4.340 -0.003 0.000 0.210 179 L C 2.006 178.886 176.870 0.016 0.000 1.081 179 L CA 1.348 56.193 54.840 0.009 0.000 0.752 179 L CB -0.592 41.473 42.059 0.010 0.000 0.896 179 L HN 0.248 nan 8.230 nan 0.000 0.433 180 L N -1.010 120.226 121.223 0.022 0.000 2.027 180 L HA -0.165 4.173 4.340 -0.003 0.000 0.206 180 L C 2.284 179.167 176.870 0.021 0.000 1.074 180 L CA 1.763 56.630 54.840 0.043 0.000 0.745 180 L CB -0.586 41.503 42.059 0.051 0.000 0.898 180 L HN 0.252 nan 8.230 nan 0.000 0.433 181 L N -0.647 120.570 121.223 -0.011 0.000 2.191 181 L HA -0.209 4.129 4.340 -0.003 0.000 0.212 181 L C 2.520 179.340 176.870 -0.082 0.000 1.103 181 L CA 1.410 56.214 54.840 -0.060 0.000 0.769 181 L CB -0.492 41.542 42.059 -0.042 0.000 0.908 181 L HN 0.456 nan 8.230 nan 0.000 0.438 182 E N 0.468 120.645 120.200 -0.038 0.000 2.072 182 E HA -0.259 4.089 4.350 -0.003 0.000 0.191 182 E C 2.231 178.818 176.600 -0.021 0.000 0.985 182 E CA 0.866 57.252 56.400 -0.024 0.000 0.801 182 E CB 0.013 29.713 29.700 -0.001 0.000 0.750 182 E HN 0.297 nan 8.360 nan 0.000 0.452 183 L N 1.670 122.890 121.223 -0.005 0.000 2.013 183 L HA -0.230 4.109 4.340 -0.003 0.000 0.212 183 L C 2.544 179.390 176.870 -0.040 0.000 1.073 183 L CA 2.192 57.054 54.840 0.036 0.000 0.753 183 L CB -0.487 41.646 42.059 0.124 0.000 0.890 183 L HN 0.054 nan 8.230 nan 0.000 0.432 184 R N -1.263 119.044 120.500 -0.322 0.000 2.096 184 R HA -0.214 4.125 4.340 -0.003 0.000 0.235 184 R C 2.341 178.455 176.300 -0.311 0.000 1.127 184 R CA 1.552 57.187 56.100 -0.775 0.000 0.968 184 R CB -0.288 29.370 30.300 -1.070 0.000 0.861 184 R HN 0.420 nan 8.270 nan 0.000 0.440 185 Q N 0.577 120.281 119.800 -0.161 0.000 2.172 185 Q HA -0.008 4.331 4.340 -0.003 0.000 0.200 185 Q C 1.821 177.851 176.000 0.051 0.000 0.964 185 Q CA 1.442 57.212 55.803 -0.056 0.000 0.855 185 Q CB -0.061 28.653 28.738 -0.039 0.000 0.918 185 Q HN 0.483 nan 8.270 nan 0.000 0.444 186 I N 0.370 121.002 120.570 0.104 0.000 2.179 186 I HA -0.292 3.876 4.170 -0.003 0.000 0.242 186 I C 1.482 177.852 176.117 0.422 0.000 1.088 186 I CA 1.406 62.879 61.300 0.289 0.000 1.357 186 I CB -0.260 37.874 38.000 0.224 0.000 1.051 186 I HN 0.183 nan 8.210 nan 0.000 0.409 187 D N 0.943 121.518 120.400 0.292 0.000 2.097 187 D HA -0.135 4.504 4.640 -0.003 0.000 0.195 187 D C 2.238 178.656 176.300 0.197 0.000 0.989 187 D CA 1.571 55.756 54.000 0.309 0.000 0.827 187 D CB -0.257 40.702 40.800 0.264 0.000 0.966 187 D HN 0.341 nan 8.370 nan 0.000 0.456 188 A N 1.315 124.188 122.820 0.089 0.000 1.851 188 A HA -0.211 4.107 4.320 -0.003 0.000 0.216 188 A C 1.912 179.619 177.584 0.206 0.000 1.195 188 A CA 1.989 54.063 52.037 0.062 0.000 0.622 188 A CB -0.686 18.274 19.000 -0.066 0.000 0.831 188 A HN 0.033 nan 8.150 nan 0.000 0.444 189 D N -1.045 119.436 120.400 0.135 0.000 2.149 189 D HA -0.116 4.522 4.640 -0.003 0.000 0.198 189 D C 1.566 177.842 176.300 -0.039 0.000 0.990 189 D CA 1.069 55.087 54.000 0.029 0.000 0.839 189 D CB -0.412 40.354 40.800 -0.056 0.000 0.948 189 D HN 0.481 nan 8.370 nan 0.000 0.460 190 F N 0.061 120.041 119.950 0.050 0.000 2.293 190 F HA -0.102 4.424 4.527 -0.002 0.000 0.300 190 F C 2.355 178.111 175.800 -0.072 0.000 1.086 190 F CA 0.632 58.627 58.000 -0.008 0.000 1.375 190 F CB -0.049 38.952 39.000 0.002 0.000 1.045 190 F HN -0.073 nan 8.300 nan 0.000 0.516 191 M N -0.995 118.679 119.600 0.124 0.000 2.156 191 M HA -0.100 4.378 4.480 -0.003 0.000 0.264 191 M C 2.310 178.588 176.300 -0.036 0.000 1.067 191 M CA 1.089 56.420 55.300 0.050 0.000 1.131 191 M CB -1.285 31.388 32.600 0.122 0.000 1.368 191 M HN 0.223 nan 8.290 nan 0.000 0.416 192 L N 1.072 122.266 121.223 -0.048 0.000 2.013 192 L HA -0.201 4.138 4.340 -0.003 0.000 0.212 192 L C 2.233 178.990 176.870 -0.188 0.000 1.073 192 L CA 2.012 56.723 54.840 -0.216 0.000 0.753 192 L CB -0.653 41.285 42.059 -0.202 0.000 0.890 192 L HN 0.202 nan 8.230 nan 0.000 0.432 193 K N -1.198 119.094 120.400 -0.180 0.000 2.147 193 K HA -0.120 4.198 4.320 -0.003 0.000 0.205 193 K C 1.908 178.368 176.600 -0.233 0.000 1.049 193 K CA 1.476 57.636 56.287 -0.212 0.000 0.936 193 K CB -0.244 32.091 32.500 -0.275 0.000 0.722 193 K HN 0.299 nan 8.250 nan 0.000 0.446 194 V N 1.636 121.406 119.914 -0.241 0.000 2.453 194 V HA -0.199 3.919 4.120 -0.003 0.000 0.247 194 V C 1.907 177.826 176.094 -0.291 0.000 1.048 194 V CA 1.618 63.692 62.300 -0.376 0.000 1.049 194 V CB -0.378 31.247 31.823 -0.330 0.000 0.672 194 V HN 0.321 nan 8.190 nan 0.000 0.457 195 E N 0.338 120.418 120.200 -0.199 0.000 2.031 195 E HA -0.201 4.147 4.350 -0.003 0.000 0.193 195 E C 2.252 178.771 176.600 -0.135 0.000 0.994 195 E CA 1.437 57.744 56.400 -0.154 0.000 0.800 195 E CB -0.240 29.366 29.700 -0.156 0.000 0.752 195 E HN 0.492 nan 8.360 nan 0.000 0.447 196 L N 0.646 121.781 121.223 -0.147 0.000 2.017 196 L HA -0.172 4.167 4.340 -0.003 0.000 0.208 196 L C 2.691 179.510 176.870 -0.084 0.000 1.073 196 L CA 1.054 55.827 54.840 -0.112 0.000 0.745 196 L CB -0.639 41.341 42.059 -0.133 0.000 0.894 196 L HN 0.143 nan 8.230 nan 0.000 0.432 197 A N 0.498 123.236 122.820 -0.137 0.000 1.940 197 A HA -0.231 4.087 4.320 -0.003 0.000 0.219 197 A C 2.455 180.046 177.584 0.011 0.000 1.176 197 A CA 2.453 54.443 52.037 -0.079 0.000 0.631 197 A CB -1.024 17.860 19.000 -0.193 0.000 0.814 197 A HN 0.569 nan 8.150 nan 0.000 0.446 198 T N -2.658 111.855 114.554 -0.070 0.000 2.777 198 T HA -0.140 4.208 4.350 -0.003 0.000 0.266 198 T C 1.841 176.553 174.700 0.021 0.000 1.040 198 T CA 1.984 64.093 62.100 0.015 0.000 1.141 198 T CB -1.226 67.629 68.868 -0.022 0.000 0.868 198 T HN 0.402 nan 8.240 nan 0.000 0.444 199 T N 0.885 115.442 114.554 0.004 0.000 2.684 199 T HA -0.167 4.181 4.350 -0.003 0.000 0.267 199 T C 1.782 176.504 174.700 0.037 0.000 1.036 199 T CA 1.849 63.955 62.100 0.011 0.000 1.148 199 T CB -0.756 68.116 68.868 0.006 0.000 0.863 199 T HN 0.623 nan 8.240 nan 0.000 0.436 200 H N 0.942 119.991 119.070 -0.034 0.000 2.319 200 H HA -0.022 4.533 4.556 -0.003 0.000 0.299 200 H C 2.058 177.370 175.328 -0.026 0.000 1.092 200 H CA 1.372 57.404 56.048 -0.027 0.000 1.302 200 H CB -0.568 29.180 29.762 -0.024 0.000 1.373 200 H HN 0.176 nan 8.280 nan 0.000 0.497 201 L N -0.146 121.110 121.223 0.055 0.000 2.131 201 L HA -0.131 4.208 4.340 -0.003 0.000 0.210 201 L C 2.206 179.010 176.870 -0.110 0.000 1.092 201 L CA 1.766 56.587 54.840 -0.031 0.000 0.759 201 L CB -0.700 41.383 42.059 0.039 0.000 0.903 201 L HN 0.220 nan 8.230 nan 0.000 0.435 202 S N -1.206 114.448 115.700 -0.075 0.000 2.355 202 S HA -0.169 4.299 4.470 -0.003 0.000 0.222 202 S C 1.798 176.341 174.600 -0.096 0.000 1.031 202 S CA 1.648 59.797 58.200 -0.085 0.000 0.993 202 S CB -0.645 62.526 63.200 -0.048 0.000 0.859 202 S HN 0.565 nan 8.310 nan 0.000 0.453 203 T N 2.975 117.468 114.554 -0.102 0.000 2.665 203 T HA -0.080 4.269 4.350 -0.003 0.000 0.268 203 T C 1.870 176.495 174.700 -0.125 0.000 1.035 203 T CA 1.273 63.309 62.100 -0.107 0.000 1.151 203 T CB -0.314 68.475 68.868 -0.130 0.000 0.862 203 T HN 0.224 nan 8.240 nan 0.000 0.438 204 M N 0.667 120.157 119.600 -0.183 0.000 2.132 204 M HA -0.017 4.461 4.480 -0.003 0.000 0.263 204 M C 2.528 178.752 176.300 -0.126 0.000 1.065 204 M CA 1.068 56.272 55.300 -0.160 0.000 1.122 204 M CB -1.337 31.146 32.600 -0.194 0.000 1.365 204 M HN 0.141 nan 8.290 nan 0.000 0.411 205 V N 0.282 120.086 119.914 -0.183 0.000 2.407 205 V HA -0.244 3.875 4.120 -0.003 0.000 0.248 205 V C 2.523 178.589 176.094 -0.047 0.000 1.055 205 V CA 1.569 63.733 62.300 -0.227 0.000 1.049 205 V CB -0.654 30.941 31.823 -0.382 0.000 0.662 205 V HN 0.444 nan 8.190 nan 0.000 0.455 206 R N 0.058 120.535 120.500 -0.038 0.000 2.075 206 R HA -0.079 4.259 4.340 -0.003 0.000 0.232 206 R C 2.465 178.790 176.300 0.041 0.000 1.126 206 R CA 1.364 57.472 56.100 0.014 0.000 0.963 206 R CB -0.598 29.700 30.300 -0.003 0.000 0.858 206 R HN 0.526 nan 8.270 nan 0.000 0.435 207 A N 0.843 123.673 122.820 0.017 0.000 1.908 207 A HA -0.131 4.187 4.320 -0.003 0.000 0.218 207 A C 2.329 179.964 177.584 0.086 0.000 1.181 207 A CA 1.559 53.617 52.037 0.036 0.000 0.627 207 A CB -0.488 18.515 19.000 0.006 0.000 0.818 207 A HN 0.126 nan 8.150 nan 0.000 0.445 208 V N -0.126 119.855 119.914 0.112 0.000 2.548 208 V HA -0.196 3.922 4.120 -0.003 0.000 0.249 208 V C 2.344 178.585 176.094 0.245 0.000 1.055 208 V CA 1.599 64.018 62.300 0.197 0.000 1.065 208 V CB -0.689 31.301 31.823 0.277 0.000 0.681 208 V HN 0.547 nan 8.190 nan 0.000 0.462 209 I N 0.893 121.596 120.570 0.221 0.000 2.127 209 I HA -0.285 3.883 4.170 -0.003 0.000 0.241 209 I C 2.481 178.721 176.117 0.205 0.000 1.075 209 I CA 2.209 63.632 61.300 0.205 0.000 1.334 209 I CB -0.490 37.605 38.000 0.157 0.000 1.040 209 I HN 0.391 nan 8.210 nan 0.000 0.405 210 N N 0.976 119.770 118.700 0.156 0.000 2.084 210 N HA -0.181 4.558 4.740 -0.003 0.000 0.190 210 N C 1.811 177.414 175.510 0.156 0.000 1.030 210 N CA 1.848 54.982 53.050 0.139 0.000 0.849 210 N CB -0.183 38.361 38.487 0.095 0.000 1.012 210 N HN 0.334 nan 8.380 nan 0.000 0.423 211 A N -0.765 122.149 122.820 0.155 0.000 1.908 211 A HA -0.171 4.147 4.320 -0.003 0.000 0.218 211 A C 2.243 179.934 177.584 0.179 0.000 1.181 211 A CA 1.495 53.618 52.037 0.142 0.000 0.627 211 A CB -1.255 17.825 19.000 0.132 0.000 0.818 211 A HN 0.608 nan 8.150 nan 0.000 0.445 212 Y N 0.269 120.646 120.300 0.129 0.000 2.163 212 Y HA -0.091 4.457 4.550 -0.003 0.000 0.288 212 Y C 2.012 178.052 175.900 0.233 0.000 1.136 212 Y CA 1.830 60.025 58.100 0.158 0.000 1.147 212 Y CB -0.201 38.335 38.460 0.127 0.000 0.987 212 Y HN 0.197 nan 8.280 nan 0.000 0.509 213 L N -0.290 121.172 121.223 0.399 0.000 2.141 213 L HA -0.221 4.118 4.340 -0.003 0.000 0.209 213 L C 2.188 179.242 176.870 0.306 0.000 1.094 213 L CA 1.025 56.094 54.840 0.381 0.000 0.763 213 L CB -0.502 41.749 42.059 0.319 0.000 0.908 213 L HN 0.317 nan 8.230 nan 0.000 0.437 214 L N -0.515 120.814 121.223 0.177 0.000 2.376 214 L HA -0.080 4.258 4.340 -0.003 0.000 0.219 214 L C 1.427 178.295 176.870 -0.003 0.000 1.133 214 L CA 0.674 55.567 54.840 0.088 0.000 0.816 214 L CB -0.237 41.858 42.059 0.061 0.000 0.933 214 L HN 0.381 nan 8.230 nan 0.000 0.449 215 N N -1.111 117.572 118.700 -0.028 0.000 2.159 215 N HA -0.026 4.712 4.740 -0.003 0.000 0.217 215 N C 1.470 176.843 175.510 -0.228 0.000 1.223 215 N CA -0.005 52.969 53.050 -0.127 0.000 0.896 215 N CB 0.372 38.815 38.487 -0.073 0.000 1.064 215 N HN 0.484 nan 8.380 nan 0.000 0.518 216 W N 2.121 123.207 121.300 -0.357 0.000 2.374 216 W HA -0.002 4.657 4.660 -0.003 0.000 0.288 216 W C 1.106 177.473 176.519 -0.254 0.000 1.218 216 W CA 0.414 57.463 57.345 -0.493 0.000 1.245 216 W CB -0.640 28.442 29.460 -0.630 0.000 1.126 216 W HN -0.091 nan 8.180 nan 0.000 0.545 217 K N 0.855 120.594 120.400 -1.102 0.000 2.032 217 K HA -0.165 4.153 4.320 -0.003 0.000 0.209 217 K C 2.221 178.566 176.600 -0.425 0.000 1.048 217 K CA 1.877 57.562 56.287 -1.004 0.000 0.927 217 K CB -0.176 31.695 32.500 -1.047 0.000 0.712 217 K HN -0.095 nan 8.250 nan 0.000 0.441 218 K N 0.856 121.056 120.400 -0.332 0.000 2.217 218 K HA -0.042 4.277 4.320 -0.003 0.000 0.202 218 K C 2.098 178.615 176.600 -0.138 0.000 1.051 218 K CA 0.779 56.947 56.287 -0.198 0.000 0.952 218 K CB -0.138 32.262 32.500 -0.166 0.000 0.736 218 K HN 0.190 nan 8.250 nan 0.000 0.453 219 L N 0.678 121.825 121.223 -0.127 0.000 2.046 219 L HA -0.195 4.143 4.340 -0.003 0.000 0.208 219 L C 2.191 179.049 176.870 -0.020 0.000 1.077 219 L CA 0.914 55.716 54.840 -0.063 0.000 0.747 219 L CB -0.413 41.615 42.059 -0.052 0.000 0.896 219 L HN 0.069 nan 8.230 nan 0.000 0.432 220 I N -1.328 119.244 120.570 0.004 0.000 2.339 220 I HA -0.076 4.093 4.170 -0.003 0.000 0.245 220 I C 0.912 177.023 176.117 -0.009 0.000 1.096 220 I CA 1.021 62.345 61.300 0.040 0.000 1.408 220 I CB -0.695 37.379 38.000 0.122 0.000 1.092 220 I HN 0.262 nan 8.210 nan 0.000 0.423 221 Q N 2.082 121.849 119.800 -0.056 0.000 2.571 221 Q HA 0.273 4.611 4.340 -0.003 0.000 0.243 221 Q C -1.852 174.094 176.000 -0.089 0.000 1.055 221 Q CA -1.711 54.052 55.803 -0.067 0.000 0.815 221 Q CB 1.307 30.001 28.738 -0.074 0.000 1.151 221 Q HN 0.263 nan 8.270 nan 0.000 0.519 222 P HA 0.004 nan 4.420 nan 0.000 0.245 222 P C -0.177 177.076 177.300 -0.077 0.000 1.212 222 P CA 0.420 63.468 63.100 -0.087 0.000 0.774 222 P CB 0.796 32.444 31.700 -0.087 0.000 0.999 223 R N -0.536 119.923 120.500 -0.068 0.000 2.651 223 R HA 0.541 4.879 4.340 -0.003 0.000 0.278 223 R C -0.778 175.487 176.300 -0.058 0.000 1.010 223 R CA -0.375 55.689 56.100 -0.059 0.000 0.896 223 R CB 2.180 32.449 30.300 -0.052 0.000 1.211 223 R HN -0.101 nan 8.270 nan 0.000 0.456 224 T N -1.277 113.245 114.554 -0.054 0.000 3.109 224 T HA 0.529 4.877 4.350 -0.003 0.000 0.311 224 T C -0.286 174.388 174.700 -0.043 0.000 1.011 224 T CA -0.972 61.097 62.100 -0.051 0.000 1.026 224 T CB 1.941 70.776 68.868 -0.056 0.000 1.047 224 T HN 0.656 nan 8.240 nan 0.000 0.448 225 G N 1.655 110.429 108.800 -0.043 0.000 2.744 225 G HA2 0.511 4.470 3.960 -0.003 0.000 0.309 225 G HA3 0.511 4.470 3.960 -0.003 0.000 0.309 225 G C -0.307 174.573 174.900 -0.033 0.000 1.328 225 G CA -0.673 44.409 45.100 -0.031 0.000 1.034 225 G HN 0.742 nan 8.290 nan 0.000 0.518 226 T N 2.405 116.947 114.554 -0.020 0.000 2.738 226 T HA 0.156 4.504 4.350 -0.003 0.000 0.294 226 T C 0.119 174.837 174.700 0.029 0.000 0.914 226 T CA -0.045 62.019 62.100 -0.061 0.000 1.052 226 T CB 0.774 69.599 68.868 -0.073 0.000 0.897 226 T HN 0.386 nan 8.240 nan 0.000 0.522 227 D N 1.694 122.101 120.400 0.013 0.000 2.519 227 D HA 0.034 4.672 4.640 -0.003 0.000 0.238 227 D C 1.425 177.826 176.300 0.167 0.000 1.192 227 D CA -0.145 53.967 54.000 0.187 0.000 0.835 227 D CB 0.000 40.846 40.800 0.076 0.000 0.975 227 D HN 0.516 nan 8.370 nan 0.000 0.490 228 H N 0.405 119.531 119.070 0.094 0.000 2.431 228 H HA -0.092 4.462 4.556 -0.003 0.000 0.297 228 H C 1.797 177.136 175.328 0.018 0.000 1.115 228 H CA 0.994 57.068 56.048 0.044 0.000 1.277 228 H CB 0.092 29.863 29.762 0.016 0.000 1.372 228 H HN 0.315 nan 8.280 nan 0.000 0.516 229 M N -0.480 119.191 119.600 0.117 0.000 2.476 229 M HA -0.045 4.434 4.480 -0.003 0.000 0.262 229 M C -0.164 175.949 176.300 -0.311 0.000 1.079 229 M CA 0.820 56.029 55.300 -0.151 0.000 1.104 229 M CB 0.164 32.545 32.600 -0.366 0.000 1.409 229 M HN 0.043 nan 8.290 nan 0.000 0.467 230 Y N -1.310 119.009 120.300 0.032 0.000 2.429 230 Y HA 0.521 5.070 4.550 -0.003 0.000 0.342 230 Y C 0.135 176.046 175.900 0.018 0.000 1.004 230 Y CA -0.753 57.358 58.100 0.018 0.000 1.075 230 Y CB 1.721 40.185 38.460 0.007 0.000 1.214 230 Y HN -0.193 nan 8.280 nan 0.000 0.455 231 S N 0.000 115.798 115.700 0.163 0.000 2.498 231 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 231 S CA 0.000 58.260 58.200 0.100 0.000 1.107 231 S CB 0.000 63.237 63.200 0.062 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517