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 2qbk_1_6 DATA FIRST_RESID 1 DATA SEQUENCE MTLKELYAET RSHMQKSLEV LEHNLAGLRT GRANPALLLH LKVEYYGAHV DATA SEQUENCE PLNQIATVTA PDPRTLVVQS WDQNALKAIE KAIRDSDLGL NPSNKGDALY DATA SEQUENCE INIPPLTEER RKDLVRAVRQ YAEEGRVAIR NIRREALDKL KKLAKELHLS DATA SEQUENCE EDETKRAEAE IQKITDEFIA KADQLAEKKE QEILG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.260 176.300 -0.067 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.050 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 T N -2.444 112.061 114.554 -0.083 0.000 2.880 2 T HA 0.671 5.021 4.350 0.000 0.000 0.279 2 T C 0.803 175.401 174.700 -0.169 0.000 0.990 2 T CA -0.788 61.249 62.100 -0.105 0.000 0.938 2 T CB 1.493 70.306 68.868 -0.092 0.000 1.206 2 T HN 0.205 nan 8.240 nan 0.000 0.573 3 L N 1.111 122.206 121.223 -0.213 0.000 1.932 3 L HA 0.065 4.405 4.340 0.000 0.000 0.217 3 L C 2.868 179.369 176.870 -0.615 0.000 1.077 3 L CA 2.175 56.781 54.840 -0.389 0.000 0.765 3 L CB -1.003 40.858 42.059 -0.331 0.000 0.888 3 L HN 0.934 nan 8.230 nan 0.000 0.433 4 K N -0.537 119.593 120.400 -0.450 0.000 2.089 4 K HA -0.261 4.059 4.320 0.000 0.000 0.210 4 K C 1.872 178.358 176.600 -0.190 0.000 1.048 4 K CA 2.150 58.245 56.287 -0.320 0.000 0.926 4 K CB -0.211 32.218 32.500 -0.118 0.000 0.714 4 K HN 0.517 nan 8.250 nan 0.000 0.448 5 E N 0.803 120.909 120.200 -0.157 0.000 2.150 5 E HA -0.169 4.181 4.350 0.000 0.000 0.193 5 E C 2.078 178.623 176.600 -0.091 0.000 0.985 5 E CA 0.702 57.048 56.400 -0.091 0.000 0.814 5 E CB -0.082 29.572 29.700 -0.077 0.000 0.752 5 E HN 0.377 nan 8.360 nan 0.000 0.466 6 L N 0.445 121.578 121.223 -0.149 0.000 1.994 6 L HA -0.218 4.122 4.340 0.000 0.000 0.208 6 L C 2.258 179.155 176.870 0.045 0.000 1.071 6 L CA 1.523 56.310 54.840 -0.088 0.000 0.745 6 L CB -0.308 41.677 42.059 -0.124 0.000 0.892 6 L HN 0.155 nan 8.230 nan 0.000 0.431 7 Y N 0.325 120.602 120.300 -0.039 0.000 2.128 7 Y HA -0.241 4.309 4.550 0.000 0.000 0.284 7 Y C 2.783 178.663 175.900 -0.034 0.000 1.154 7 Y CA 0.718 58.803 58.100 -0.025 0.000 1.149 7 Y CB -1.615 36.842 38.460 -0.005 0.000 0.976 7 Y HN 0.291 nan 8.280 nan 0.000 0.505 8 A N 0.249 123.143 122.820 0.123 0.000 1.859 8 A HA -0.296 4.024 4.320 0.000 0.000 0.217 8 A C 2.328 179.896 177.584 -0.026 0.000 1.198 8 A CA 2.113 54.179 52.037 0.049 0.000 0.629 8 A CB -1.023 17.987 19.000 0.018 0.000 0.830 8 A HN 0.516 nan 8.150 nan 0.000 0.446 9 E N -0.748 119.386 120.200 -0.110 0.000 2.097 9 E HA -0.218 4.132 4.350 0.000 0.000 0.196 9 E C 2.002 178.334 176.600 -0.446 0.000 1.000 9 E CA 1.948 58.147 56.400 -0.335 0.000 0.804 9 E CB -0.331 29.145 29.700 -0.374 0.000 0.740 9 E HN 0.587 nan 8.360 nan 0.000 0.454 10 T N 1.367 115.795 114.554 -0.210 0.000 2.595 10 T HA -0.229 4.121 4.350 0.000 0.000 0.264 10 T C 1.889 176.521 174.700 -0.114 0.000 1.058 10 T CA 1.587 63.607 62.100 -0.133 0.000 1.166 10 T CB -0.438 68.425 68.868 -0.008 0.000 0.863 10 T HN 0.222 nan 8.240 nan 0.000 0.415 11 R N 1.034 121.536 120.500 0.003 0.000 2.115 11 R HA -0.207 4.133 4.340 0.000 0.000 0.239 11 R C 2.774 179.088 176.300 0.024 0.000 1.133 11 R CA 2.456 58.632 56.100 0.127 0.000 0.935 11 R CB -0.931 29.489 30.300 0.201 0.000 0.853 11 R HN 0.513 nan 8.270 nan 0.000 0.433 12 S N 0.097 115.818 115.700 0.035 0.000 2.377 12 S HA -0.250 4.220 4.470 0.000 0.000 0.224 12 S C 1.942 176.589 174.600 0.079 0.000 1.042 12 S CA 1.783 60.026 58.200 0.073 0.000 1.086 12 S CB -0.852 62.399 63.200 0.085 0.000 0.995 12 S HN 0.564 nan 8.310 nan 0.000 0.428 13 H N 1.802 120.805 119.070 -0.111 0.000 2.289 13 H HA -0.040 4.516 4.556 0.000 0.000 0.294 13 H C 2.318 177.487 175.328 -0.266 0.000 1.095 13 H CA 2.032 57.994 56.048 -0.143 0.000 1.256 13 H CB -0.913 28.780 29.762 -0.115 0.000 1.359 13 H HN 0.505 nan 8.280 nan 0.000 0.487 14 M N -0.110 119.275 119.600 -0.358 0.000 2.149 14 M HA -0.224 4.256 4.480 0.000 0.000 0.261 14 M C 2.393 178.184 176.300 -0.848 0.000 1.064 14 M CA 1.842 56.626 55.300 -0.861 0.000 1.102 14 M CB -0.277 31.291 32.600 -1.720 0.000 1.369 14 M HN 0.178 nan 8.290 nan 0.000 0.408 15 Q N 1.350 120.839 119.800 -0.518 0.000 2.030 15 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 15 Q C 1.699 177.734 176.000 0.058 0.000 0.986 15 Q CA 1.967 57.856 55.803 0.143 0.000 0.843 15 Q CB -0.114 28.769 28.738 0.243 0.000 0.904 15 Q HN 0.217 nan 8.270 nan 0.000 0.420 16 K N 0.125 120.519 120.400 -0.010 0.000 2.000 16 K HA -0.154 4.166 4.320 0.000 0.000 0.218 16 K C 2.157 178.746 176.600 -0.018 0.000 1.053 16 K CA 2.113 58.390 56.287 -0.016 0.000 0.946 16 K CB -0.903 31.565 32.500 -0.053 0.000 0.723 16 K HN 0.295 nan 8.250 nan 0.000 0.446 17 S N 0.928 116.598 115.700 -0.050 0.000 2.380 17 S HA -0.212 4.258 4.470 0.000 0.000 0.229 17 S C 1.885 176.499 174.600 0.024 0.000 1.043 17 S CA 1.471 59.656 58.200 -0.026 0.000 1.038 17 S CB -0.492 62.679 63.200 -0.049 0.000 0.872 17 S HN 0.139 nan 8.310 nan 0.000 0.456 18 L N 1.756 123.017 121.223 0.064 0.000 1.994 18 L HA -0.123 4.217 4.340 0.000 0.000 0.208 18 L C 2.415 179.339 176.870 0.089 0.000 1.071 18 L CA 1.811 56.731 54.840 0.133 0.000 0.745 18 L CB -0.694 41.533 42.059 0.281 0.000 0.892 18 L HN 0.281 nan 8.230 nan 0.000 0.431 19 E N -1.282 118.964 120.200 0.078 0.000 2.118 19 E HA -0.224 4.126 4.350 0.000 0.000 0.195 19 E C 2.121 178.746 176.600 0.043 0.000 0.992 19 E CA 1.492 57.926 56.400 0.057 0.000 0.804 19 E CB -0.208 29.519 29.700 0.046 0.000 0.741 19 E HN 0.376 nan 8.360 nan 0.000 0.458 20 V N 1.408 121.335 119.914 0.021 0.000 2.343 20 V HA -0.257 3.863 4.120 0.000 0.000 0.247 20 V C 2.282 178.391 176.094 0.024 0.000 1.051 20 V CA 1.466 63.771 62.300 0.008 0.000 1.036 20 V CB -0.525 31.294 31.823 -0.008 0.000 0.654 20 V HN 0.241 nan 8.190 nan 0.000 0.451 21 L N 1.105 122.342 121.223 0.023 0.000 1.990 21 L HA -0.236 4.104 4.340 0.000 0.000 0.213 21 L C 2.475 179.327 176.870 -0.030 0.000 1.072 21 L CA 2.234 57.074 54.840 0.000 0.000 0.755 21 L CB -0.935 41.147 42.059 0.038 0.000 0.889 21 L HN 0.504 nan 8.230 nan 0.000 0.432 22 E N -1.297 118.911 120.200 0.013 0.000 2.033 22 E HA -0.332 4.018 4.350 0.000 0.000 0.199 22 E C 2.162 178.758 176.600 -0.007 0.000 1.011 22 E CA 1.565 57.969 56.400 0.006 0.000 0.815 22 E CB -0.774 28.947 29.700 0.034 0.000 0.755 22 E HN 0.668 nan 8.360 nan 0.000 0.451 23 H N 1.447 120.477 119.070 -0.067 0.000 2.257 23 H HA -0.193 4.363 4.556 0.000 0.000 0.292 23 H C 1.969 177.213 175.328 -0.141 0.000 1.075 23 H CA 2.304 58.310 56.048 -0.070 0.000 1.212 23 H CB -0.358 29.375 29.762 -0.047 0.000 1.354 23 H HN 0.209 nan 8.280 nan 0.000 0.497 24 N N -0.010 118.632 118.700 -0.096 0.000 2.091 24 N HA -0.184 4.556 4.740 0.000 0.000 0.193 24 N C 2.267 177.424 175.510 -0.588 0.000 1.021 24 N CA 1.044 53.822 53.050 -0.452 0.000 0.862 24 N CB -0.061 37.985 38.487 -0.735 0.000 1.018 24 N HN 0.321 nan 8.380 nan 0.000 0.429 25 L N 0.326 121.326 121.223 -0.372 0.000 2.156 25 L HA -0.081 4.259 4.340 0.000 0.000 0.208 25 L C 2.447 179.231 176.870 -0.143 0.000 1.095 25 L CA 0.365 55.072 54.840 -0.223 0.000 0.770 25 L CB -0.392 41.603 42.059 -0.108 0.000 0.914 25 L HN 0.215 nan 8.230 nan 0.000 0.439 26 A N 0.349 123.074 122.820 -0.157 0.000 1.825 26 A HA -0.049 4.271 4.320 0.000 0.000 0.214 26 A C 1.641 179.151 177.584 -0.123 0.000 1.206 26 A CA 1.216 53.175 52.037 -0.130 0.000 0.609 26 A CB -1.276 17.632 19.000 -0.154 0.000 0.851 26 A HN 0.361 nan 8.150 nan 0.000 0.445 27 G N 0.386 109.082 108.800 -0.172 0.000 2.690 27 G HA2 0.455 4.415 3.960 0.000 0.000 0.294 27 G HA3 0.455 4.415 3.960 0.000 0.000 0.294 27 G C -0.409 174.473 174.900 -0.031 0.000 0.793 27 G CA -0.059 44.984 45.100 -0.094 0.000 1.818 27 G HN 0.354 nan 8.290 nan 0.000 0.515 28 L N 0.506 121.726 121.223 -0.006 0.000 2.376 28 L HA 0.505 4.845 4.340 0.000 0.000 0.258 28 L C 0.822 177.708 176.870 0.027 0.000 1.013 28 L CA -1.265 53.594 54.840 0.032 0.000 0.822 28 L CB 2.454 44.544 42.059 0.051 0.000 1.388 28 L HN 0.268 nan 8.230 nan 0.000 0.413 29 R N 1.190 121.710 120.500 0.034 0.000 4.886 29 R HA 0.040 4.380 4.340 0.000 0.000 0.181 29 R C 0.724 177.037 176.300 0.021 0.000 1.989 29 R CA 0.118 56.233 56.100 0.025 0.000 1.623 29 R CB -0.543 29.772 30.300 0.025 0.000 1.383 29 R HN 0.859 nan 8.270 nan 0.000 0.847 30 T N -2.486 112.078 114.554 0.017 0.000 4.693 30 T HA -0.110 4.240 4.350 0.000 0.000 0.469 30 T C 1.512 176.218 174.700 0.011 0.000 0.997 30 T CA 0.404 62.513 62.100 0.014 0.000 1.071 30 T CB -0.168 68.705 68.868 0.008 0.000 1.273 30 T HN 0.369 nan 8.240 nan 0.000 0.443 31 G N -0.610 108.194 108.800 0.008 0.000 2.990 31 G HA2 0.072 4.032 3.960 0.000 0.000 0.206 31 G HA3 0.072 4.032 3.960 0.000 0.000 0.206 31 G C 0.947 175.850 174.900 0.005 0.000 1.169 31 G CA 0.349 45.453 45.100 0.006 0.000 0.819 31 G HN 0.823 nan 8.290 nan 0.000 0.517 32 R N -1.617 118.888 120.500 0.007 0.000 3.961 32 R HA -0.331 4.009 4.340 0.000 0.000 0.457 32 R C 1.992 178.296 176.300 0.006 0.000 0.854 32 R CA 1.262 57.366 56.100 0.008 0.000 1.601 32 R CB -2.066 28.239 30.300 0.008 0.000 2.259 32 R HN 0.528 nan 8.270 nan 0.000 0.486 33 A N 1.350 124.173 122.820 0.004 0.000 2.178 33 A HA -0.071 4.249 4.320 0.000 0.000 0.218 33 A C 0.709 178.295 177.584 0.003 0.000 1.157 33 A CA 0.787 52.826 52.037 0.004 0.000 0.689 33 A CB -0.385 18.616 19.000 0.001 0.000 0.787 33 A HN 0.409 nan 8.150 nan 0.000 0.465 34 N N 0.798 119.498 118.700 0.001 0.000 2.440 34 N HA 0.139 4.879 4.740 0.000 0.000 0.265 34 N C -1.705 173.803 175.510 -0.004 0.000 1.239 34 N CA -0.981 52.067 53.050 -0.004 0.000 0.909 34 N CB 0.922 39.405 38.487 -0.007 0.000 1.066 34 N HN 0.199 nan 8.380 nan 0.000 0.474 35 P HA 0.046 nan 4.420 nan 0.000 0.249 35 P C -0.150 177.136 177.300 -0.022 0.000 1.229 35 P CA 0.386 63.481 63.100 -0.008 0.000 0.788 35 P CB 0.367 32.065 31.700 -0.004 0.000 1.072 36 A N -0.294 122.509 122.820 -0.029 0.000 2.345 36 A HA 0.142 4.462 4.320 0.000 0.000 0.225 36 A C 1.616 179.179 177.584 -0.035 0.000 1.243 36 A CA -0.010 51.996 52.037 -0.051 0.000 0.875 36 A CB -0.793 18.172 19.000 -0.058 0.000 0.929 36 A HN 0.171 nan 8.150 nan 0.000 0.502 37 L N -1.315 119.900 121.223 -0.013 0.000 2.529 37 L HA 0.327 4.667 4.340 0.000 0.000 0.223 37 L C 1.126 178.004 176.870 0.013 0.000 1.113 37 L CA 1.412 56.256 54.840 0.007 0.000 0.861 37 L CB -0.082 41.983 42.059 0.009 0.000 1.012 37 L HN 0.346 nan 8.230 nan 0.000 0.461 38 L N -1.683 119.538 121.223 -0.003 0.000 2.966 38 L HA 0.166 4.506 4.340 0.000 0.000 0.262 38 L C 1.841 178.701 176.870 -0.016 0.000 1.165 38 L CA 0.062 54.902 54.840 0.000 0.000 0.978 38 L CB -0.139 41.918 42.059 -0.003 0.000 1.337 38 L HN 0.216 nan 8.230 nan 0.000 0.563 39 L N -1.816 119.370 121.223 -0.061 0.000 1.976 39 L HA -0.099 4.241 4.340 0.000 0.000 0.209 39 L C 2.508 179.317 176.870 -0.101 0.000 1.071 39 L CA 1.781 56.548 54.840 -0.122 0.000 0.746 39 L CB -1.169 40.749 42.059 -0.235 0.000 0.890 39 L HN 0.122 nan 8.230 nan 0.000 0.432 40 H N 0.568 119.642 119.070 0.007 0.000 2.543 40 H HA 0.088 4.644 4.556 0.000 0.000 0.286 40 H C 0.548 175.884 175.328 0.013 0.000 1.037 40 H CA 0.280 56.336 56.048 0.013 0.000 1.250 40 H CB -0.360 29.409 29.762 0.012 0.000 1.373 40 H HN 0.220 nan 8.280 nan 0.000 0.580 41 L N 2.667 123.954 121.223 0.107 0.000 2.891 41 L HA -0.120 4.220 4.340 0.000 0.000 0.290 41 L C 0.803 177.714 176.870 0.068 0.000 1.093 41 L CA 0.685 55.565 54.840 0.067 0.000 1.108 41 L CB -0.596 41.485 42.059 0.036 0.000 1.488 41 L HN -0.099 nan 8.230 nan 0.000 0.447 42 K N 2.205 122.651 120.400 0.078 0.000 2.366 42 K HA 0.116 4.436 4.320 0.000 0.000 0.279 42 K C -0.339 176.351 176.600 0.150 0.000 1.098 42 K CA -0.161 56.193 56.287 0.110 0.000 1.087 42 K CB 0.288 32.838 32.500 0.084 0.000 0.901 42 K HN 0.241 nan 8.250 nan 0.000 0.463 43 V N 3.158 123.151 119.914 0.132 0.000 2.546 43 V HA 0.018 4.138 4.120 0.000 0.000 0.284 43 V C 0.712 176.900 176.094 0.158 0.000 1.050 43 V CA -0.554 61.812 62.300 0.110 0.000 0.981 43 V CB 1.400 33.223 31.823 0.000 0.000 0.990 43 V HN 0.605 nan 8.190 nan 0.000 0.474 44 E N 4.053 124.342 120.200 0.147 0.000 1.842 44 E HA 0.054 4.404 4.350 0.000 0.000 0.278 44 E C -1.089 175.533 176.600 0.036 0.000 1.171 44 E CA 0.134 56.534 56.400 -0.000 0.000 1.127 44 E CB -0.349 29.370 29.700 0.032 0.000 1.100 44 E HN 0.651 nan 8.360 nan 0.000 0.456 45 Y N 2.246 122.460 120.300 -0.144 0.000 2.331 45 Y HA 0.092 4.642 4.550 0.000 0.000 0.338 45 Y C -0.027 175.794 175.900 -0.131 0.000 0.992 45 Y CA -1.059 56.906 58.100 -0.224 0.000 1.121 45 Y CB 0.688 39.026 38.460 -0.203 0.000 1.184 45 Y HN 0.378 nan 8.280 nan 0.000 0.469 46 Y N 4.051 124.227 120.300 -0.207 0.000 3.001 46 Y HA -0.343 4.207 4.550 0.000 0.000 0.207 46 Y C 1.480 177.291 175.900 -0.148 0.000 1.231 46 Y CA 0.595 58.550 58.100 -0.242 0.000 1.024 46 Y CB -1.393 36.838 38.460 -0.381 0.000 1.267 46 Y HN 1.071 nan 8.280 nan 0.000 0.501 47 G N -1.133 107.659 108.800 -0.014 0.000 2.196 47 G HA2 -0.207 3.753 3.960 0.000 0.000 0.268 47 G HA3 -0.207 3.753 3.960 0.000 0.000 0.268 47 G C 0.193 175.013 174.900 -0.134 0.000 0.975 47 G CA 0.239 45.291 45.100 -0.080 0.000 0.648 47 G HN 1.514 nan 8.290 nan 0.000 0.538 48 A N 0.492 123.263 122.820 -0.082 0.000 2.258 48 A HA 0.637 4.957 4.320 0.000 0.000 0.316 48 A C 0.155 177.714 177.584 -0.041 0.000 1.279 48 A CA -0.569 51.443 52.037 -0.042 0.000 0.876 48 A CB 0.353 19.380 19.000 0.045 0.000 1.170 48 A HN 0.375 nan 8.150 nan 0.000 0.520 49 H N 3.032 122.144 119.070 0.070 0.000 3.195 49 H HA 0.179 4.735 4.556 0.000 0.000 0.241 49 H C 0.498 175.865 175.328 0.065 0.000 1.823 49 H CA 0.360 56.446 56.048 0.063 0.000 1.466 49 H CB -0.437 29.353 29.762 0.046 0.000 1.819 49 H HN 0.530 nan 8.280 nan 0.000 0.575 50 V N 1.289 121.301 119.914 0.163 0.000 2.530 50 V HA 0.289 4.409 4.120 0.000 0.000 0.282 50 V C -2.258 173.899 176.094 0.105 0.000 1.048 50 V CA -2.254 60.121 62.300 0.126 0.000 0.997 50 V CB 1.446 33.341 31.823 0.120 0.000 0.987 50 V HN 0.240 nan 8.190 nan 0.000 0.477 51 P HA 0.039 nan 4.420 nan 0.000 0.265 51 P C 1.178 178.502 177.300 0.041 0.000 1.222 51 P CA 0.017 63.167 63.100 0.085 0.000 0.767 51 P CB 1.271 33.040 31.700 0.115 0.000 0.801 52 L N 5.221 126.460 121.223 0.026 0.000 2.255 52 L HA -0.420 3.920 4.340 0.000 0.000 0.236 52 L C 2.023 178.886 176.870 -0.012 0.000 1.129 52 L CA 3.122 57.958 54.840 -0.006 0.000 0.853 52 L CB -1.132 40.921 42.059 -0.010 0.000 0.942 52 L HN 0.428 nan 8.230 nan 0.000 0.451 53 N N -1.327 117.362 118.700 -0.018 0.000 2.322 53 N HA -0.290 4.450 4.740 0.000 0.000 0.189 53 N C 1.497 177.003 175.510 -0.006 0.000 1.012 53 N CA 1.704 54.743 53.050 -0.017 0.000 0.880 53 N CB -0.460 38.002 38.487 -0.040 0.000 0.967 53 N HN 0.658 nan 8.380 nan 0.000 0.439 54 Q N -1.044 118.756 119.800 -0.000 0.000 2.329 54 Q HA 0.154 4.494 4.340 0.000 0.000 0.208 54 Q C 0.391 176.389 176.000 -0.004 0.000 0.934 54 Q CA 0.124 55.929 55.803 0.003 0.000 0.951 54 Q CB 0.259 29.014 28.738 0.028 0.000 1.017 54 Q HN 0.552 nan 8.270 nan 0.000 0.490 55 I N -2.203 118.359 120.570 -0.014 0.000 4.505 55 I HA 0.208 4.378 4.170 0.000 0.000 0.294 55 I C -0.410 175.725 176.117 0.029 0.000 1.144 55 I CA 0.192 61.472 61.300 -0.033 0.000 1.325 55 I CB 0.744 38.667 38.000 -0.128 0.000 1.663 55 I HN -0.055 nan 8.210 nan 0.000 0.454 56 A N -0.572 122.265 122.820 0.028 0.000 2.389 56 A HA 0.855 5.175 4.320 0.000 0.000 0.293 56 A C -0.865 176.762 177.584 0.072 0.000 1.186 56 A CA -0.234 51.847 52.037 0.074 0.000 0.828 56 A CB 0.854 19.857 19.000 0.005 0.000 1.369 56 A HN 0.094 nan 8.150 nan 0.000 0.446 57 T N 1.050 115.645 114.554 0.068 0.000 2.892 57 T HA 0.495 4.845 4.350 0.000 0.000 0.311 57 T C -0.928 173.785 174.700 0.021 0.000 1.033 57 T CA -0.264 61.868 62.100 0.052 0.000 0.991 57 T CB 0.794 69.711 68.868 0.082 0.000 0.981 57 T HN 0.499 nan 8.240 nan 0.000 0.457 58 V N 4.245 124.164 119.914 0.009 0.000 2.364 58 V HA 0.621 4.741 4.120 0.000 0.000 0.272 58 V C 0.864 176.964 176.094 0.009 0.000 1.036 58 V CA -0.620 61.684 62.300 0.005 0.000 0.880 58 V CB 0.842 32.663 31.823 -0.003 0.000 0.991 58 V HN 1.020 nan 8.190 nan 0.000 0.460 59 T N 2.123 116.688 114.554 0.019 0.000 2.940 59 T HA 0.788 5.138 4.350 0.000 0.000 0.288 59 T C -0.162 174.551 174.700 0.023 0.000 1.045 59 T CA -0.419 61.692 62.100 0.019 0.000 1.018 59 T CB 2.098 70.979 68.868 0.022 0.000 1.151 59 T HN 0.902 nan 8.240 nan 0.000 0.529 60 A N 2.873 125.702 122.820 0.015 0.000 2.801 60 A HA 0.615 4.935 4.320 0.000 0.000 0.344 60 A C -1.687 175.902 177.584 0.009 0.000 1.322 60 A CA -1.512 50.533 52.037 0.012 0.000 0.913 60 A CB -0.375 18.628 19.000 0.005 0.000 1.140 60 A HN 0.732 nan 8.150 nan 0.000 0.487 61 P HA -0.136 nan 4.420 nan 0.000 0.208 61 P C 0.186 177.479 177.300 -0.012 0.000 1.180 61 P CA 1.592 64.691 63.100 -0.001 0.000 0.935 61 P CB 0.125 31.819 31.700 -0.009 0.000 0.785 62 D N -3.612 116.776 120.400 -0.019 0.000 2.423 62 D HA 0.179 4.819 4.640 0.000 0.000 0.235 62 D C -2.418 173.874 176.300 -0.014 0.000 1.011 62 D CA -2.201 51.786 54.000 -0.020 0.000 0.963 62 D CB 1.125 41.906 40.800 -0.032 0.000 1.349 62 D HN -0.135 nan 8.370 nan 0.000 0.508 63 P HA -0.070 nan 4.420 nan 0.000 0.220 63 P C 0.479 177.774 177.300 -0.007 0.000 1.144 63 P CA 1.135 64.231 63.100 -0.007 0.000 0.800 63 P CB 0.219 31.915 31.700 -0.007 0.000 0.772 64 R N -1.792 118.701 120.500 -0.012 0.000 2.427 64 R HA 0.325 4.665 4.340 0.000 0.000 0.262 64 R C -0.083 176.210 176.300 -0.011 0.000 0.943 64 R CA 0.306 56.399 56.100 -0.011 0.000 1.081 64 R CB -0.175 30.116 30.300 -0.016 0.000 1.166 64 R HN 0.041 nan 8.270 nan 0.000 0.534 65 T N -0.667 113.883 114.554 -0.008 0.000 2.886 65 T HA 0.432 4.782 4.350 0.000 0.000 0.330 65 T C -1.743 172.971 174.700 0.023 0.000 1.488 65 T CA -0.625 61.477 62.100 0.003 0.000 1.054 65 T CB 1.966 70.815 68.868 -0.032 0.000 1.348 65 T HN -0.153 nan 8.240 nan 0.000 0.489 66 L N 2.162 123.420 121.223 0.057 0.000 2.333 66 L HA 0.903 5.243 4.340 0.000 0.000 0.263 66 L C -1.237 175.714 176.870 0.134 0.000 1.014 66 L CA -0.848 54.032 54.840 0.067 0.000 0.820 66 L CB 2.229 44.314 42.059 0.044 0.000 1.352 66 L HN 0.624 nan 8.230 nan 0.000 0.421 67 V N 0.756 120.738 119.914 0.113 0.000 2.524 67 V HA 0.613 4.733 4.120 0.000 0.000 0.297 67 V C -1.033 175.078 176.094 0.028 0.000 1.035 67 V CA -0.670 61.709 62.300 0.132 0.000 0.867 67 V CB 1.452 33.403 31.823 0.213 0.000 1.004 67 V HN 0.355 nan 8.190 nan 0.000 0.426 68 V N 5.156 125.052 119.914 -0.031 0.000 2.270 68 V HA 0.350 4.470 4.120 0.000 0.000 0.263 68 V C 0.474 176.520 176.094 -0.081 0.000 1.066 68 V CA -0.163 62.109 62.300 -0.046 0.000 0.857 68 V CB 0.527 32.321 31.823 -0.048 0.000 1.099 68 V HN 0.978 nan 8.190 nan 0.000 0.476 69 Q N 2.446 122.209 119.800 -0.061 0.000 2.381 69 Q HA 0.206 4.546 4.340 0.000 0.000 0.243 69 Q C 0.396 176.361 176.000 -0.058 0.000 1.154 69 Q CA 0.085 55.832 55.803 -0.093 0.000 0.899 69 Q CB 0.897 29.576 28.738 -0.097 0.000 1.396 69 Q HN 0.683 nan 8.270 nan 0.000 0.485 70 S N 1.819 117.478 115.700 -0.068 0.000 2.489 70 S HA 0.130 4.600 4.470 0.000 0.000 0.277 70 S C 0.313 174.923 174.600 0.016 0.000 1.230 70 S CA -0.592 57.607 58.200 -0.003 0.000 1.053 70 S CB 0.461 63.630 63.200 -0.052 0.000 0.955 70 S HN 0.650 nan 8.310 nan 0.000 0.488 71 W N 3.097 124.363 121.300 -0.057 0.000 2.353 71 W HA 0.013 4.673 4.660 0.000 0.000 0.319 71 W C 1.420 177.926 176.519 -0.023 0.000 1.207 71 W CA 0.976 58.303 57.345 -0.029 0.000 1.291 71 W CB -0.341 29.114 29.460 -0.009 0.000 1.159 71 W HN 0.650 nan 8.180 nan 0.000 0.478 72 D N -0.085 120.449 120.400 0.223 0.000 2.283 72 D HA 0.005 4.645 4.640 0.000 0.000 0.248 72 D C 1.072 177.395 176.300 0.039 0.000 1.072 72 D CA 0.029 54.111 54.000 0.136 0.000 0.929 72 D CB 1.858 42.756 40.800 0.163 0.000 1.182 72 D HN 0.214 nan 8.370 nan 0.000 0.433 73 Q N 2.434 122.260 119.800 0.042 0.000 2.061 73 Q HA -0.087 4.253 4.340 0.000 0.000 0.195 73 Q C 1.294 177.289 176.000 -0.008 0.000 0.967 73 Q CA 1.203 57.009 55.803 0.004 0.000 0.829 73 Q CB -0.425 28.322 28.738 0.014 0.000 0.900 73 Q HN 0.464 nan 8.270 nan 0.000 0.450 74 N N 1.280 120.001 118.700 0.034 0.000 2.272 74 N HA -0.131 4.609 4.740 0.000 0.000 0.185 74 N C 1.617 177.107 175.510 -0.033 0.000 1.014 74 N CA 1.401 54.474 53.050 0.038 0.000 0.870 74 N CB -0.190 38.363 38.487 0.111 0.000 0.975 74 N HN 0.476 nan 8.380 nan 0.000 0.433 75 A N 0.391 123.111 122.820 -0.167 0.000 2.021 75 A HA 0.114 4.434 4.320 0.000 0.000 0.216 75 A C 2.025 179.433 177.584 -0.295 0.000 1.163 75 A CA 0.284 52.004 52.037 -0.529 0.000 0.676 75 A CB -0.402 17.957 19.000 -1.068 0.000 0.818 75 A HN 0.281 nan 8.150 nan 0.000 0.453 76 L N -0.578 120.544 121.223 -0.169 0.000 2.141 76 L HA -0.148 4.192 4.340 0.000 0.000 0.209 76 L C 2.105 178.917 176.870 -0.096 0.000 1.094 76 L CA 1.215 55.983 54.840 -0.119 0.000 0.763 76 L CB -0.096 41.909 42.059 -0.090 0.000 0.908 76 L HN 0.210 nan 8.230 nan 0.000 0.437 77 K N 0.015 120.368 120.400 -0.079 0.000 2.062 77 K HA -0.016 4.304 4.320 0.000 0.000 0.205 77 K C 2.044 178.613 176.600 -0.052 0.000 1.051 77 K CA 1.385 57.640 56.287 -0.053 0.000 0.941 77 K CB -0.822 31.659 32.500 -0.031 0.000 0.719 77 K HN 0.334 nan 8.250 nan 0.000 0.440 78 A N 1.475 124.254 122.820 -0.068 0.000 2.015 78 A HA -0.035 4.285 4.320 0.000 0.000 0.219 78 A C 2.289 179.839 177.584 -0.056 0.000 1.163 78 A CA 0.722 52.727 52.037 -0.053 0.000 0.646 78 A CB -0.591 18.375 19.000 -0.058 0.000 0.806 78 A HN 0.170 nan 8.150 nan 0.000 0.448 79 I N -0.511 120.008 120.570 -0.085 0.000 2.076 79 I HA -0.310 3.860 4.170 0.000 0.000 0.237 79 I C 2.563 178.657 176.117 -0.038 0.000 1.059 79 I CA 2.049 63.309 61.300 -0.068 0.000 1.317 79 I CB -0.284 37.666 38.000 -0.082 0.000 1.037 79 I HN 0.540 nan 8.210 nan 0.000 0.398 80 E N 1.231 121.407 120.200 -0.039 0.000 2.209 80 E HA -0.254 4.096 4.350 0.000 0.000 0.196 80 E C 1.625 178.218 176.600 -0.013 0.000 0.993 80 E CA 1.224 57.609 56.400 -0.024 0.000 0.819 80 E CB 0.051 29.735 29.700 -0.027 0.000 0.745 80 E HN 0.389 nan 8.360 nan 0.000 0.477 81 K N -0.898 119.494 120.400 -0.013 0.000 2.522 81 K HA 0.078 4.398 4.320 0.000 0.000 0.194 81 K C 0.773 177.379 176.600 0.009 0.000 1.026 81 K CA 0.409 56.695 56.287 -0.001 0.000 1.119 81 K CB 0.606 33.106 32.500 0.000 0.000 0.856 81 K HN 0.129 nan 8.250 nan 0.000 0.513 82 A N -0.154 122.669 122.820 0.006 0.000 2.334 82 A HA 0.115 4.435 4.320 0.000 0.000 0.184 82 A C 1.463 179.053 177.584 0.010 0.000 1.594 82 A CA -0.282 51.764 52.037 0.015 0.000 1.162 82 A CB 0.316 19.331 19.000 0.025 0.000 1.426 82 A HN 0.015 nan 8.150 nan 0.000 0.494 83 I N 1.416 121.988 120.570 0.003 0.000 2.118 83 I HA -0.252 3.918 4.170 0.000 0.000 0.241 83 I C 2.197 178.319 176.117 0.007 0.000 1.070 83 I CA 1.667 62.969 61.300 0.004 0.000 1.327 83 I CB -1.398 36.602 38.000 -0.001 0.000 1.034 83 I HN 0.360 nan 8.210 nan 0.000 0.405 84 R N 1.099 121.603 120.500 0.007 0.000 0.820 84 R HA -0.082 4.258 4.340 0.000 0.000 0.062 84 R C 0.531 176.835 176.300 0.008 0.000 0.487 84 R CA 0.882 56.987 56.100 0.007 0.000 2.109 84 R CB -0.738 29.566 30.300 0.007 0.000 0.493 84 R HN 0.149 nan 8.270 nan 0.000 0.791 85 D N -1.187 119.217 120.400 0.007 0.000 2.997 85 D HA -0.195 4.445 4.640 0.000 0.000 0.226 85 D C -0.694 175.608 176.300 0.003 0.000 1.189 85 D CA 1.413 55.416 54.000 0.005 0.000 0.834 85 D CB -0.754 40.049 40.800 0.005 0.000 1.105 85 D HN 0.192 nan 8.370 nan 0.000 0.415 86 S N -1.581 114.122 115.700 0.005 0.000 2.588 86 S HA 0.347 4.817 4.470 0.000 0.000 0.269 86 S C -0.139 174.465 174.600 0.006 0.000 1.157 86 S CA -0.277 57.926 58.200 0.005 0.000 0.824 86 S CB 1.342 64.546 63.200 0.007 0.000 1.126 86 S HN 0.072 nan 8.310 nan 0.000 0.464 87 D N 1.846 122.250 120.400 0.006 0.000 2.322 87 D HA -0.148 4.492 4.640 0.000 0.000 0.210 87 D C 1.657 177.962 176.300 0.008 0.000 0.983 87 D CA 1.002 55.006 54.000 0.007 0.000 0.902 87 D CB -0.359 40.445 40.800 0.007 0.000 0.905 87 D HN 0.325 nan 8.370 nan 0.000 0.483 88 L N 0.886 122.114 121.223 0.010 0.000 2.064 88 L HA -0.025 4.315 4.340 0.000 0.000 0.216 88 L C 1.780 178.656 176.870 0.010 0.000 1.077 88 L CA 1.740 56.587 54.840 0.011 0.000 0.766 88 L CB -1.447 40.619 42.059 0.012 0.000 0.890 88 L HN 0.403 nan 8.230 nan 0.000 0.435 89 G N 0.252 109.058 108.800 0.009 0.000 2.269 89 G HA2 -0.231 3.729 3.960 0.000 0.000 0.237 89 G HA3 -0.231 3.729 3.960 0.000 0.000 0.237 89 G C -0.430 174.476 174.900 0.009 0.000 0.761 89 G CA 0.254 45.359 45.100 0.008 0.000 1.141 89 G HN 0.239 nan 8.290 nan 0.000 0.319 90 L N 0.913 122.142 121.223 0.010 0.000 2.376 90 L HA 0.582 4.922 4.340 0.000 0.000 0.258 90 L C -0.056 176.821 176.870 0.012 0.000 1.013 90 L CA -1.322 53.526 54.840 0.012 0.000 0.822 90 L CB 2.446 44.513 42.059 0.014 0.000 1.388 90 L HN 0.347 nan 8.230 nan 0.000 0.413 91 N N 1.503 120.212 118.700 0.016 0.000 2.706 91 N HA 0.419 5.159 4.740 0.000 0.000 0.240 91 N C -2.714 172.810 175.510 0.024 0.000 1.039 91 N CA -1.500 51.560 53.050 0.017 0.000 0.888 91 N CB 1.376 39.873 38.487 0.016 0.000 1.128 91 N HN 0.151 nan 8.380 nan 0.000 0.512 92 P HA 0.132 nan 4.420 nan 0.000 0.272 92 P C -0.838 176.476 177.300 0.023 0.000 1.230 92 P CA -0.365 62.747 63.100 0.020 0.000 0.788 92 P CB 0.885 32.584 31.700 -0.002 0.000 0.949 93 S N 0.904 116.623 115.700 0.032 0.000 2.532 93 S HA 0.494 4.964 4.470 0.000 0.000 0.301 93 S C -0.697 173.881 174.600 -0.036 0.000 1.083 93 S CA -0.780 57.441 58.200 0.034 0.000 1.025 93 S CB 0.347 63.625 63.200 0.129 0.000 1.056 93 S HN 0.253 nan 8.310 nan 0.000 0.494 94 N N 2.158 120.840 118.700 -0.031 0.000 2.699 94 N HA 0.455 5.195 4.740 0.000 0.000 0.232 94 N C -1.193 174.279 175.510 -0.064 0.000 1.027 94 N CA -0.603 52.410 53.050 -0.062 0.000 0.920 94 N CB 1.064 39.529 38.487 -0.038 0.000 1.148 94 N HN 0.471 nan 8.380 nan 0.000 0.509 95 K N 1.796 122.120 120.400 -0.127 0.000 2.656 95 K HA 0.597 4.917 4.320 0.000 0.000 0.241 95 K C 0.511 177.025 176.600 -0.143 0.000 0.967 95 K CA -0.145 56.084 56.287 -0.096 0.000 0.946 95 K CB 0.408 32.900 32.500 -0.013 0.000 1.164 95 K HN 0.531 nan 8.250 nan 0.000 0.459 96 G N 3.397 112.140 108.800 -0.095 0.000 2.509 96 G HA2 -0.328 3.632 3.960 0.000 0.000 0.259 96 G HA3 -0.328 3.632 3.960 0.000 0.000 0.259 96 G C 0.288 175.115 174.900 -0.121 0.000 1.169 96 G CA 0.307 45.350 45.100 -0.096 0.000 0.953 96 G HN 0.704 nan 8.290 nan 0.000 0.563 97 D N 1.711 122.029 120.400 -0.137 0.000 2.349 97 D HA 0.454 5.094 4.640 0.000 0.000 0.224 97 D C 0.812 177.006 176.300 -0.177 0.000 1.029 97 D CA 1.373 55.284 54.000 -0.148 0.000 0.879 97 D CB 0.139 40.836 40.800 -0.173 0.000 0.906 97 D HN 1.376 nan 8.370 nan 0.000 0.528 98 A N 0.250 122.926 122.820 -0.240 0.000 2.515 98 A HA 0.631 4.951 4.320 0.000 0.000 0.296 98 A C -1.088 176.235 177.584 -0.436 0.000 1.094 98 A CA -0.794 51.056 52.037 -0.312 0.000 0.718 98 A CB 1.529 20.323 19.000 -0.344 0.000 1.307 98 A HN 0.173 nan 8.150 nan 0.000 0.408 99 L N 0.644 121.649 121.223 -0.364 0.000 2.331 99 L HA 0.525 4.865 4.340 0.000 0.000 0.275 99 L C -1.396 175.285 176.870 -0.314 0.000 1.022 99 L CA -0.691 53.969 54.840 -0.300 0.000 0.812 99 L CB 1.408 43.388 42.059 -0.131 0.000 1.257 99 L HN 0.673 nan 8.230 nan 0.000 0.435 100 Y N 2.905 123.194 120.300 -0.018 0.000 2.328 100 Y HA 0.539 5.089 4.550 0.000 0.000 0.333 100 Y C -0.015 175.877 175.900 -0.013 0.000 0.958 100 Y CA -0.937 57.153 58.100 -0.016 0.000 1.167 100 Y CB 1.377 39.827 38.460 -0.016 0.000 1.151 100 Y HN 0.279 nan 8.280 nan 0.000 0.470 101 I N 3.094 123.763 120.570 0.166 0.000 2.530 101 I HA 0.301 4.471 4.170 0.000 0.000 0.297 101 I C -0.055 176.096 176.117 0.058 0.000 1.011 101 I CA -0.884 60.465 61.300 0.083 0.000 1.107 101 I CB 1.900 39.932 38.000 0.053 0.000 1.285 101 I HN 0.552 nan 8.210 nan 0.000 0.436 102 N N 6.052 124.774 118.700 0.036 0.000 2.444 102 N HA 0.380 5.120 4.740 0.000 0.000 0.271 102 N C -1.024 174.494 175.510 0.013 0.000 1.069 102 N CA -0.473 52.587 53.050 0.018 0.000 0.965 102 N CB 0.938 39.432 38.487 0.012 0.000 1.092 102 N HN 0.476 nan 8.380 nan 0.000 0.476 103 I N 5.601 126.176 120.570 0.008 0.000 2.291 103 I HA 0.240 4.410 4.170 0.000 0.000 0.290 103 I C -2.108 174.011 176.117 0.003 0.000 1.050 103 I CA -2.060 59.244 61.300 0.007 0.000 1.245 103 I CB 1.462 39.466 38.000 0.006 0.000 1.405 103 I HN 0.347 nan 8.210 nan 0.000 0.478 104 P HA 0.152 nan 4.420 nan 0.000 0.276 104 P C -2.288 175.013 177.300 0.002 0.000 1.264 104 P CA -1.187 61.914 63.100 0.002 0.000 0.769 104 P CB -0.167 31.535 31.700 0.003 0.000 0.840 105 P HA -0.080 nan 4.420 nan 0.000 0.264 105 P C 0.242 177.544 177.300 0.002 0.000 1.173 105 P CA 0.222 63.322 63.100 0.001 0.000 0.761 105 P CB 0.449 32.149 31.700 -0.001 0.000 0.794 106 L N 0.919 122.144 121.223 0.004 0.000 2.578 106 L HA 0.098 4.438 4.340 0.000 0.000 0.279 106 L C 0.258 177.131 176.870 0.004 0.000 1.227 106 L CA -0.320 54.523 54.840 0.005 0.000 0.900 106 L CB -0.846 41.217 42.059 0.007 0.000 1.144 106 L HN 0.272 nan 8.230 nan 0.000 0.496 107 T N 0.930 115.487 114.554 0.004 0.000 2.701 107 T HA 0.037 4.387 4.350 0.000 0.000 0.303 107 T C 0.999 175.701 174.700 0.004 0.000 1.030 107 T CA -0.475 61.627 62.100 0.004 0.000 1.010 107 T CB 1.034 69.904 68.868 0.004 0.000 1.007 107 T HN 0.666 nan 8.240 nan 0.000 0.532 108 E N 0.045 120.247 120.200 0.003 0.000 2.285 108 E HA -0.034 4.316 4.350 0.000 0.000 0.194 108 E C 2.012 178.614 176.600 0.003 0.000 0.997 108 E CA 0.568 56.969 56.400 0.003 0.000 0.845 108 E CB -0.132 29.569 29.700 0.002 0.000 0.782 108 E HN 0.804 nan 8.360 nan 0.000 0.491 109 E N 0.509 120.711 120.200 0.003 0.000 2.028 109 E HA -0.057 4.293 4.350 0.000 0.000 0.190 109 E C 1.922 178.524 176.600 0.004 0.000 0.984 109 E CA 1.079 57.480 56.400 0.002 0.000 0.800 109 E CB 0.039 29.740 29.700 0.002 0.000 0.758 109 E HN 0.021 nan 8.360 nan 0.000 0.448 110 R N -0.355 120.149 120.500 0.006 0.000 2.148 110 R HA 0.059 4.399 4.340 0.000 0.000 0.223 110 R C 2.476 178.782 176.300 0.010 0.000 1.088 110 R CA 0.993 57.098 56.100 0.008 0.000 0.985 110 R CB -0.101 30.205 30.300 0.009 0.000 0.880 110 R HN 0.060 nan 8.270 nan 0.000 0.451 111 R N 1.177 121.682 120.500 0.009 0.000 2.062 111 R HA -0.075 4.265 4.340 0.000 0.000 0.231 111 R C 1.795 178.101 176.300 0.010 0.000 1.136 111 R CA 1.540 57.646 56.100 0.010 0.000 0.948 111 R CB 0.081 30.385 30.300 0.007 0.000 0.845 111 R HN -0.005 nan 8.270 nan 0.000 0.430 112 K N 0.431 120.835 120.400 0.006 0.000 1.975 112 K HA -0.208 4.112 4.320 0.000 0.000 0.225 112 K C 1.774 178.376 176.600 0.004 0.000 1.050 112 K CA 2.104 58.393 56.287 0.004 0.000 0.992 112 K CB -0.476 32.025 32.500 0.001 0.000 0.738 112 K HN 0.276 nan 8.250 nan 0.000 0.446 113 D N 0.613 121.014 120.400 0.002 0.000 2.218 113 D HA -0.218 4.422 4.640 0.000 0.000 0.194 113 D C 1.881 178.185 176.300 0.007 0.000 1.007 113 D CA 1.288 55.288 54.000 -0.001 0.000 0.879 113 D CB -0.080 40.720 40.800 0.000 0.000 0.918 113 D HN 0.044 nan 8.370 nan 0.000 0.449 114 L N 0.403 121.637 121.223 0.017 0.000 2.005 114 L HA -0.141 4.199 4.340 0.000 0.000 0.207 114 L C 2.633 179.526 176.870 0.038 0.000 1.072 114 L CA 1.004 55.864 54.840 0.033 0.000 0.744 114 L CB -0.915 41.162 42.059 0.030 0.000 0.895 114 L HN -0.068 nan 8.230 nan 0.000 0.433 115 V N 0.454 120.384 119.914 0.027 0.000 2.261 115 V HA -0.293 3.827 4.120 0.000 0.000 0.246 115 V C 2.676 178.784 176.094 0.024 0.000 1.047 115 V CA 2.026 64.344 62.300 0.029 0.000 1.015 115 V CB -0.969 30.866 31.823 0.019 0.000 0.642 115 V HN 0.563 nan 8.190 nan 0.000 0.446 116 R N 1.807 122.311 120.500 0.007 0.000 2.103 116 R HA -0.160 4.180 4.340 0.000 0.000 0.242 116 R C 2.231 178.511 176.300 -0.033 0.000 1.142 116 R CA 1.847 57.941 56.100 -0.012 0.000 0.960 116 R CB -0.985 29.303 30.300 -0.020 0.000 0.858 116 R HN 0.391 nan 8.270 nan 0.000 0.439 117 A N 1.519 124.322 122.820 -0.029 0.000 1.865 117 A HA -0.111 4.209 4.320 0.000 0.000 0.217 117 A C 2.484 180.045 177.584 -0.039 0.000 1.191 117 A CA 1.874 53.862 52.037 -0.082 0.000 0.623 117 A CB -0.769 18.235 19.000 0.008 0.000 0.826 117 A HN 0.189 nan 8.150 nan 0.000 0.444 118 V N -0.187 119.811 119.914 0.141 0.000 2.233 118 V HA -0.305 3.815 4.120 0.000 0.000 0.247 118 V C 2.643 178.839 176.094 0.171 0.000 1.050 118 V CA 2.452 64.911 62.300 0.265 0.000 1.010 118 V CB -0.868 31.049 31.823 0.157 0.000 0.637 118 V HN 0.550 nan 8.190 nan 0.000 0.444 119 R N -0.271 120.275 120.500 0.077 0.000 2.117 119 R HA -0.283 4.057 4.340 0.000 0.000 0.243 119 R C 2.395 178.715 176.300 0.033 0.000 1.143 119 R CA 2.087 58.218 56.100 0.051 0.000 0.968 119 R CB -0.415 29.899 30.300 0.024 0.000 0.863 119 R HN 0.604 nan 8.270 nan 0.000 0.444 120 Q N -0.368 119.415 119.800 -0.027 0.000 2.084 120 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 120 Q C 1.453 177.429 176.000 -0.041 0.000 0.978 120 Q CA 1.662 57.416 55.803 -0.082 0.000 0.844 120 Q CB -0.256 28.366 28.738 -0.195 0.000 0.898 120 Q HN 0.372 nan 8.270 nan 0.000 0.426 121 Y N 0.040 120.350 120.300 0.017 0.000 2.165 121 Y HA -0.192 4.358 4.550 0.000 0.000 0.286 121 Y C 2.353 178.267 175.900 0.024 0.000 1.155 121 Y CA 1.194 59.307 58.100 0.022 0.000 1.164 121 Y CB -0.953 37.522 38.460 0.026 0.000 0.978 121 Y HN 0.312 nan 8.280 nan 0.000 0.513 122 A N -0.100 122.831 122.820 0.185 0.000 1.877 122 A HA -0.259 4.061 4.320 0.000 0.000 0.216 122 A C 2.166 179.800 177.584 0.084 0.000 1.186 122 A CA 1.975 54.082 52.037 0.115 0.000 0.620 122 A CB -0.717 18.335 19.000 0.086 0.000 0.822 122 A HN 0.402 nan 8.150 nan 0.000 0.443 123 E N 0.545 120.782 120.200 0.062 0.000 2.085 123 E HA -0.204 4.146 4.350 0.000 0.000 0.194 123 E C 1.857 178.483 176.600 0.044 0.000 0.994 123 E CA 1.934 58.358 56.400 0.041 0.000 0.801 123 E CB -0.364 29.347 29.700 0.020 0.000 0.743 123 E HN 0.713 nan 8.360 nan 0.000 0.453 124 E N -0.354 119.879 120.200 0.056 0.000 2.038 124 E HA -0.189 4.161 4.350 0.000 0.000 0.195 124 E C 2.154 178.790 176.600 0.060 0.000 1.000 124 E CA 1.057 57.492 56.400 0.058 0.000 0.803 124 E CB -0.524 29.228 29.700 0.087 0.000 0.750 124 E HN 0.465 nan 8.360 nan 0.000 0.448 125 G N 1.785 110.633 108.800 0.081 0.000 2.491 125 G HA2 -0.315 3.645 3.960 0.000 0.000 0.218 125 G HA3 -0.315 3.645 3.960 0.000 0.000 0.218 125 G C 1.553 176.484 174.900 0.052 0.000 1.180 125 G CA 0.969 46.109 45.100 0.067 0.000 0.774 125 G HN 0.125 nan 8.290 nan 0.000 0.562 126 R N -0.070 120.463 120.500 0.055 0.000 2.096 126 R HA -0.098 4.242 4.340 0.000 0.000 0.240 126 R C 2.638 178.958 176.300 0.033 0.000 1.139 126 R CA 1.435 57.563 56.100 0.047 0.000 0.952 126 R CB -0.996 29.330 30.300 0.043 0.000 0.854 126 R HN 0.321 nan 8.270 nan 0.000 0.436 127 V N 1.466 121.397 119.914 0.028 0.000 2.252 127 V HA -0.310 3.810 4.120 0.000 0.000 0.249 127 V C 2.637 178.739 176.094 0.013 0.000 1.056 127 V CA 2.069 64.380 62.300 0.019 0.000 1.022 127 V CB -0.960 30.873 31.823 0.017 0.000 0.641 127 V HN 0.456 nan 8.190 nan 0.000 0.445 128 A N 0.200 123.027 122.820 0.012 0.000 1.873 128 A HA -0.259 4.061 4.320 0.000 0.000 0.218 128 A C 2.154 179.732 177.584 -0.012 0.000 1.193 128 A CA 2.475 54.511 52.037 -0.002 0.000 0.629 128 A CB -0.720 18.277 19.000 -0.005 0.000 0.826 128 A HN 0.551 nan 8.150 nan 0.000 0.447 129 I N -0.764 119.801 120.570 -0.009 0.000 2.194 129 I HA -0.326 3.844 4.170 0.000 0.000 0.246 129 I C 2.736 178.849 176.117 -0.006 0.000 1.093 129 I CA 1.765 63.052 61.300 -0.022 0.000 1.355 129 I CB -0.471 37.536 38.000 0.012 0.000 1.046 129 I HN 0.312 nan 8.210 nan 0.000 0.413 130 R N 0.593 121.098 120.500 0.009 0.000 2.092 130 R HA -0.097 4.243 4.340 0.000 0.000 0.231 130 R C 2.084 178.389 176.300 0.008 0.000 1.119 130 R CA 1.203 57.311 56.100 0.013 0.000 0.970 130 R CB -0.611 29.699 30.300 0.016 0.000 0.864 130 R HN 0.523 nan 8.270 nan 0.000 0.440 131 N N 0.986 119.689 118.700 0.005 0.000 2.084 131 N HA -0.136 4.604 4.740 0.000 0.000 0.190 131 N C 1.973 177.489 175.510 0.009 0.000 1.030 131 N CA 1.256 54.309 53.050 0.005 0.000 0.849 131 N CB -0.076 38.412 38.487 0.001 0.000 1.012 131 N HN 0.158 nan 8.380 nan 0.000 0.423 132 I N 1.173 121.746 120.570 0.006 0.000 2.163 132 I HA -0.284 3.886 4.170 0.000 0.000 0.243 132 I C 2.738 178.865 176.117 0.016 0.000 1.085 132 I CA 0.952 62.264 61.300 0.020 0.000 1.347 132 I CB -0.291 37.713 38.000 0.008 0.000 1.044 132 I HN 0.158 nan 8.210 nan 0.000 0.408 133 R N 1.090 121.594 120.500 0.007 0.000 2.094 133 R HA -0.246 4.094 4.340 0.000 0.000 0.239 133 R C 2.548 178.858 176.300 0.017 0.000 1.137 133 R CA 1.823 57.931 56.100 0.013 0.000 0.943 133 R CB -0.325 29.983 30.300 0.015 0.000 0.850 133 R HN 0.248 nan 8.270 nan 0.000 0.433 134 R N 0.632 121.141 120.500 0.015 0.000 2.097 134 R HA -0.195 4.146 4.340 0.000 0.000 0.236 134 R C 2.063 178.373 176.300 0.016 0.000 1.135 134 R CA 2.389 58.498 56.100 0.015 0.000 0.934 134 R CB -0.275 30.032 30.300 0.012 0.000 0.846 134 R HN 0.464 nan 8.270 nan 0.000 0.431 135 E N -0.100 120.112 120.200 0.020 0.000 2.058 135 E HA -0.219 4.131 4.350 0.000 0.000 0.194 135 E C 2.014 178.628 176.600 0.022 0.000 0.997 135 E CA 1.299 57.713 56.400 0.023 0.000 0.801 135 E CB -0.226 29.496 29.700 0.037 0.000 0.746 135 E HN 0.456 nan 8.360 nan 0.000 0.450 136 A N 1.520 124.354 122.820 0.023 0.000 1.851 136 A HA -0.203 4.117 4.320 0.000 0.000 0.216 136 A C 2.213 179.813 177.584 0.025 0.000 1.195 136 A CA 1.269 53.319 52.037 0.021 0.000 0.622 136 A CB -0.810 18.205 19.000 0.025 0.000 0.831 136 A HN 0.147 nan 8.150 nan 0.000 0.444 137 L N 0.310 121.549 121.223 0.028 0.000 2.021 137 L HA -0.255 4.085 4.340 0.000 0.000 0.215 137 L C 2.003 178.883 176.870 0.018 0.000 1.074 137 L CA 2.405 57.261 54.840 0.027 0.000 0.760 137 L CB -0.888 41.185 42.059 0.024 0.000 0.889 137 L HN 0.411 nan 8.230 nan 0.000 0.433 138 D N -0.585 119.823 120.400 0.013 0.000 2.092 138 D HA -0.205 4.435 4.640 0.000 0.000 0.193 138 D C 2.165 178.466 176.300 0.003 0.000 0.994 138 D CA 1.319 55.323 54.000 0.007 0.000 0.828 138 D CB -0.135 40.669 40.800 0.007 0.000 0.963 138 D HN 0.342 nan 8.370 nan 0.000 0.450 139 K N 0.137 120.539 120.400 0.003 0.000 2.034 139 K HA -0.196 4.124 4.320 0.000 0.000 0.214 139 K C 2.162 178.756 176.600 -0.011 0.000 1.051 139 K CA 0.909 57.193 56.287 -0.005 0.000 0.931 139 K CB -0.473 32.023 32.500 -0.006 0.000 0.715 139 K HN 0.082 nan 8.250 nan 0.000 0.446 140 L N 1.986 123.207 121.223 -0.002 0.000 1.989 140 L HA -0.229 4.111 4.340 0.000 0.000 0.211 140 L C 2.308 179.173 176.870 -0.009 0.000 1.071 140 L CA 1.926 56.764 54.840 -0.004 0.000 0.749 140 L CB -0.571 41.503 42.059 0.025 0.000 0.890 140 L HN 0.091 nan 8.230 nan 0.000 0.431 141 K N -0.657 119.742 120.400 -0.002 0.000 2.059 141 K HA -0.257 4.063 4.320 0.000 0.000 0.212 141 K C 2.078 178.666 176.600 -0.020 0.000 1.050 141 K CA 1.912 58.196 56.287 -0.006 0.000 0.927 141 K CB -0.063 32.436 32.500 -0.001 0.000 0.714 141 K HN 0.233 nan 8.250 nan 0.000 0.447 142 K N 0.563 120.949 120.400 -0.022 0.000 2.097 142 K HA -0.122 4.198 4.320 0.000 0.000 0.205 142 K C 2.085 178.655 176.600 -0.051 0.000 1.050 142 K CA 0.720 56.987 56.287 -0.034 0.000 0.938 142 K CB -0.469 32.015 32.500 -0.027 0.000 0.718 142 K HN 0.157 nan 8.250 nan 0.000 0.442 143 L N 1.150 122.345 121.223 -0.047 0.000 1.961 143 L HA -0.089 4.251 4.340 0.000 0.000 0.210 143 L C 2.242 179.069 176.870 -0.072 0.000 1.072 143 L CA 2.121 56.925 54.840 -0.059 0.000 0.749 143 L CB -1.164 40.861 42.059 -0.057 0.000 0.889 143 L HN 0.168 nan 8.230 nan 0.000 0.432 144 A N -0.711 122.077 122.820 -0.054 0.000 1.948 144 A HA -0.327 3.993 4.320 0.000 0.000 0.220 144 A C 2.436 179.968 177.584 -0.086 0.000 1.177 144 A CA 2.268 54.275 52.037 -0.050 0.000 0.636 144 A CB -0.744 18.244 19.000 -0.019 0.000 0.815 144 A HN 0.528 nan 8.150 nan 0.000 0.449 145 K N -0.522 119.823 120.400 -0.091 0.000 2.147 145 K HA -0.155 4.165 4.320 0.000 0.000 0.205 145 K C 1.877 178.312 176.600 -0.274 0.000 1.049 145 K CA 1.665 57.874 56.287 -0.131 0.000 0.936 145 K CB -0.120 32.334 32.500 -0.077 0.000 0.722 145 K HN 0.620 nan 8.250 nan 0.000 0.446 146 E N -0.036 120.033 120.200 -0.217 0.000 2.170 146 E HA -0.017 4.333 4.350 0.000 0.000 0.191 146 E C 1.461 177.897 176.600 -0.273 0.000 0.981 146 E CA 0.587 56.848 56.400 -0.232 0.000 0.830 146 E CB 0.248 29.874 29.700 -0.122 0.000 0.775 146 E HN 0.332 nan 8.360 nan 0.000 0.470 147 L N -0.795 120.310 121.223 -0.197 0.000 2.607 147 L HA 0.204 4.544 4.340 0.000 0.000 0.228 147 L C -0.239 176.622 176.870 -0.015 0.000 1.123 147 L CA -0.219 54.564 54.840 -0.095 0.000 0.890 147 L CB -0.152 41.878 42.059 -0.048 0.000 1.103 147 L HN 0.111 nan 8.230 nan 0.000 0.468 148 H N 1.081 120.146 119.070 -0.008 0.000 2.794 148 H HA -0.067 4.489 4.556 0.000 0.000 0.334 148 H C -0.105 175.220 175.328 -0.004 0.000 1.154 148 H CA 0.335 56.380 56.048 -0.005 0.000 1.129 148 H CB -1.486 28.273 29.762 -0.004 0.000 1.600 148 H HN 0.290 nan 8.280 nan 0.000 0.410 149 L N 0.638 121.904 121.223 0.072 0.000 2.439 149 L HA 0.282 4.622 4.340 0.000 0.000 0.259 149 L C 1.446 178.346 176.870 0.050 0.000 1.129 149 L CA -0.290 54.578 54.840 0.047 0.000 0.803 149 L CB 1.094 43.165 42.059 0.020 0.000 1.161 149 L HN 0.452 nan 8.230 nan 0.000 0.462 150 S N -0.625 115.097 115.700 0.037 0.000 2.632 150 S HA 0.101 4.571 4.470 0.000 0.000 0.267 150 S C 0.804 175.421 174.600 0.028 0.000 1.193 150 S CA -0.402 57.817 58.200 0.032 0.000 1.003 150 S CB 1.145 64.359 63.200 0.024 0.000 1.073 150 S HN 0.756 nan 8.310 nan 0.000 0.553 151 E N 0.656 120.871 120.200 0.024 0.000 2.006 151 E HA -0.219 4.131 4.350 0.000 0.000 0.192 151 E C 1.134 177.749 176.600 0.024 0.000 0.993 151 E CA 1.604 58.018 56.400 0.023 0.000 0.808 151 E CB -0.567 29.144 29.700 0.019 0.000 0.764 151 E HN 0.675 nan 8.360 nan 0.000 0.449 152 D N 0.737 121.151 120.400 0.022 0.000 2.172 152 D HA -0.210 4.430 4.640 0.000 0.000 0.196 152 D C 1.838 178.156 176.300 0.030 0.000 0.999 152 D CA 1.506 55.520 54.000 0.024 0.000 0.856 152 D CB -0.272 40.541 40.800 0.021 0.000 0.934 152 D HN 0.409 nan 8.370 nan 0.000 0.453 153 E N -0.330 119.888 120.200 0.030 0.000 2.028 153 E HA -0.134 4.216 4.350 0.000 0.000 0.191 153 E C 2.120 178.745 176.600 0.041 0.000 0.988 153 E CA 1.376 57.797 56.400 0.035 0.000 0.799 153 E CB -0.208 29.508 29.700 0.027 0.000 0.755 153 E HN 0.168 nan 8.360 nan 0.000 0.447 154 T N 0.756 115.330 114.554 0.033 0.000 2.652 154 T HA -0.169 4.181 4.350 0.000 0.000 0.267 154 T C 1.832 176.556 174.700 0.040 0.000 1.039 154 T CA 1.395 63.516 62.100 0.034 0.000 1.153 154 T CB -0.002 68.882 68.868 0.026 0.000 0.863 154 T HN -0.109 nan 8.240 nan 0.000 0.428 155 K N 0.910 121.330 120.400 0.034 0.000 1.978 155 K HA -0.079 4.241 4.320 0.000 0.000 0.214 155 K C 2.440 179.064 176.600 0.039 0.000 1.049 155 K CA 1.828 58.134 56.287 0.032 0.000 0.939 155 K CB -0.906 31.608 32.500 0.024 0.000 0.721 155 K HN 0.353 nan 8.250 nan 0.000 0.441 156 R N 1.192 121.718 120.500 0.043 0.000 2.140 156 R HA -0.215 4.125 4.340 0.000 0.000 0.250 156 R C 2.061 178.407 176.300 0.078 0.000 1.150 156 R CA 2.137 58.267 56.100 0.050 0.000 0.966 156 R CB -0.853 29.481 30.300 0.056 0.000 0.869 156 R HN 0.243 nan 8.270 nan 0.000 0.445 157 A N 0.611 123.497 122.820 0.109 0.000 1.869 157 A HA -0.284 4.036 4.320 0.000 0.000 0.218 157 A C 2.074 179.736 177.584 0.131 0.000 1.203 157 A CA 2.140 54.285 52.037 0.180 0.000 0.638 157 A CB -0.871 18.206 19.000 0.128 0.000 0.831 157 A HN 0.651 nan 8.150 nan 0.000 0.450 158 E N -0.283 119.963 120.200 0.076 0.000 2.160 158 E HA -0.116 4.234 4.350 0.000 0.000 0.195 158 E C 2.254 178.867 176.600 0.022 0.000 0.991 158 E CA 1.044 57.472 56.400 0.048 0.000 0.810 158 E CB -0.358 29.362 29.700 0.034 0.000 0.742 158 E HN 0.651 nan 8.360 nan 0.000 0.466 159 A N 1.526 124.356 122.820 0.016 0.000 1.841 159 A HA -0.303 4.017 4.320 0.000 0.000 0.216 159 A C 2.182 179.735 177.584 -0.052 0.000 1.199 159 A CA 1.895 53.927 52.037 -0.009 0.000 0.621 159 A CB -0.684 18.315 19.000 -0.002 0.000 0.835 159 A HN 0.254 nan 8.150 nan 0.000 0.445 160 E N 0.180 120.323 120.200 -0.096 0.000 2.086 160 E HA -0.218 4.132 4.350 0.000 0.000 0.200 160 E C 1.732 178.184 176.600 -0.247 0.000 1.012 160 E CA 1.835 58.077 56.400 -0.264 0.000 0.812 160 E CB -0.372 28.967 29.700 -0.603 0.000 0.743 160 E HN 0.486 nan 8.360 nan 0.000 0.453 161 I N 0.548 121.029 120.570 -0.148 0.000 2.185 161 I HA -0.280 3.890 4.170 0.000 0.000 0.246 161 I C 2.412 178.507 176.117 -0.037 0.000 1.088 161 I CA 1.542 62.805 61.300 -0.061 0.000 1.347 161 I CB -1.300 36.712 38.000 0.020 0.000 1.041 161 I HN 0.331 nan 8.210 nan 0.000 0.415 162 Q N 1.333 121.115 119.800 -0.030 0.000 1.993 162 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 162 Q C 2.256 178.247 176.000 -0.015 0.000 0.984 162 Q CA 1.847 57.642 55.803 -0.012 0.000 0.837 162 Q CB -0.448 28.284 28.738 -0.009 0.000 0.902 162 Q HN 0.370 nan 8.270 nan 0.000 0.423 163 K N -0.069 120.307 120.400 -0.040 0.000 2.059 163 K HA -0.196 4.124 4.320 0.000 0.000 0.212 163 K C 2.086 178.673 176.600 -0.021 0.000 1.050 163 K CA 1.762 58.025 56.287 -0.041 0.000 0.927 163 K CB -0.416 32.042 32.500 -0.069 0.000 0.714 163 K HN 0.314 nan 8.250 nan 0.000 0.447 164 I N 0.869 121.422 120.570 -0.028 0.000 2.142 164 I HA -0.286 3.884 4.170 0.000 0.000 0.240 164 I C 2.269 178.479 176.117 0.155 0.000 1.078 164 I CA 1.680 63.011 61.300 0.053 0.000 1.343 164 I CB -0.588 37.428 38.000 0.027 0.000 1.046 164 I HN 0.315 nan 8.210 nan 0.000 0.405 165 T N 0.431 115.043 114.554 0.096 0.000 2.570 165 T HA -0.249 4.101 4.350 0.000 0.000 0.266 165 T C 1.536 176.313 174.700 0.128 0.000 1.071 165 T CA 1.950 64.116 62.100 0.109 0.000 1.172 165 T CB -0.485 68.414 68.868 0.052 0.000 0.864 165 T HN 0.325 nan 8.240 nan 0.000 0.421 166 D N 0.855 121.297 120.400 0.069 0.000 2.133 166 D HA -0.101 4.539 4.640 0.000 0.000 0.195 166 D C 2.213 178.540 176.300 0.044 0.000 0.997 166 D CA 0.996 55.026 54.000 0.049 0.000 0.840 166 D CB -0.403 40.408 40.800 0.019 0.000 0.947 166 D HN 0.541 nan 8.370 nan 0.000 0.452 167 E N -0.311 119.902 120.200 0.021 0.000 2.055 167 E HA -0.214 4.136 4.350 0.000 0.000 0.209 167 E C 2.192 178.727 176.600 -0.109 0.000 1.036 167 E CA 1.117 57.471 56.400 -0.078 0.000 0.849 167 E CB -0.303 29.305 29.700 -0.155 0.000 0.767 167 E HN 0.287 nan 8.360 nan 0.000 0.461 168 F N 0.648 120.597 119.950 -0.001 0.000 2.095 168 F HA -0.226 4.301 4.527 0.000 0.000 0.298 168 F C 2.378 178.183 175.800 0.009 0.000 1.104 168 F CA 0.701 58.705 58.000 0.007 0.000 1.232 168 F CB -0.282 38.726 39.000 0.013 0.000 0.987 168 F HN 0.073 nan 8.300 nan 0.000 0.475 169 I N 0.308 120.989 120.570 0.185 0.000 2.185 169 I HA -0.378 3.792 4.170 0.000 0.000 0.246 169 I C 2.598 178.753 176.117 0.064 0.000 1.088 169 I CA 1.642 63.006 61.300 0.107 0.000 1.347 169 I CB -1.831 36.214 38.000 0.075 0.000 1.041 169 I HN 0.132 nan 8.210 nan 0.000 0.415 170 A N 0.563 123.403 122.820 0.033 0.000 1.835 170 A HA -0.227 4.093 4.320 0.000 0.000 0.215 170 A C 2.422 180.006 177.584 -0.001 0.000 1.199 170 A CA 1.668 53.706 52.037 0.002 0.000 0.615 170 A CB -0.613 18.370 19.000 -0.028 0.000 0.838 170 A HN 0.200 nan 8.150 nan 0.000 0.444 171 K N -0.241 120.143 120.400 -0.026 0.000 2.034 171 K HA -0.211 4.109 4.320 0.000 0.000 0.214 171 K C 2.292 178.908 176.600 0.027 0.000 1.051 171 K CA 1.692 57.966 56.287 -0.023 0.000 0.931 171 K CB -0.822 31.635 32.500 -0.071 0.000 0.715 171 K HN 0.425 nan 8.250 nan 0.000 0.446 172 A N 1.975 124.835 122.820 0.067 0.000 1.869 172 A HA -0.253 4.067 4.320 0.000 0.000 0.218 172 A C 1.960 179.576 177.584 0.053 0.000 1.203 172 A CA 2.374 54.457 52.037 0.077 0.000 0.638 172 A CB -0.789 18.270 19.000 0.098 0.000 0.831 172 A HN 0.385 nan 8.150 nan 0.000 0.450 173 D N -1.015 119.412 120.400 0.045 0.000 2.133 173 D HA -0.201 4.439 4.640 0.000 0.000 0.195 173 D C 2.076 178.392 176.300 0.026 0.000 0.997 173 D CA 1.563 55.584 54.000 0.035 0.000 0.840 173 D CB -0.387 40.429 40.800 0.027 0.000 0.947 173 D HN 0.677 nan 8.370 nan 0.000 0.452 174 Q N 0.083 119.893 119.800 0.017 0.000 1.956 174 Q HA -0.206 4.134 4.340 0.000 0.000 0.208 174 Q C 2.342 178.351 176.000 0.014 0.000 0.998 174 Q CA 1.229 57.038 55.803 0.010 0.000 0.855 174 Q CB -0.215 28.522 28.738 -0.001 0.000 0.928 174 Q HN 0.127 nan 8.270 nan 0.000 0.418 175 L N 0.813 122.046 121.223 0.017 0.000 1.963 175 L HA -0.255 4.085 4.340 0.000 0.000 0.220 175 L C 2.626 179.510 176.870 0.023 0.000 1.076 175 L CA 2.390 57.241 54.840 0.018 0.000 0.772 175 L CB -1.555 40.517 42.059 0.022 0.000 0.892 175 L HN 0.379 nan 8.230 nan 0.000 0.435 176 A N -1.003 121.837 122.820 0.034 0.000 1.884 176 A HA -0.317 4.003 4.320 0.000 0.000 0.219 176 A C 2.359 179.965 177.584 0.037 0.000 1.197 176 A CA 2.196 54.261 52.037 0.045 0.000 0.637 176 A CB -0.773 18.262 19.000 0.059 0.000 0.827 176 A HN 0.539 nan 8.150 nan 0.000 0.450 177 E N 0.323 120.541 120.200 0.029 0.000 2.058 177 E HA -0.240 4.110 4.350 0.000 0.000 0.194 177 E C 1.987 178.598 176.600 0.018 0.000 0.997 177 E CA 1.837 58.251 56.400 0.022 0.000 0.801 177 E CB -0.246 29.465 29.700 0.017 0.000 0.746 177 E HN 0.705 nan 8.360 nan 0.000 0.450 178 K N 0.471 120.880 120.400 0.015 0.000 2.009 178 K HA -0.196 4.124 4.320 0.000 0.000 0.210 178 K C 2.341 178.948 176.600 0.012 0.000 1.049 178 K CA 1.666 57.959 56.287 0.010 0.000 0.929 178 K CB -0.242 32.263 32.500 0.007 0.000 0.714 178 K HN -0.093 nan 8.250 nan 0.000 0.440 179 K N 1.871 122.280 120.400 0.015 0.000 2.044 179 K HA -0.206 4.114 4.320 0.000 0.000 0.210 179 K C 1.812 178.425 176.600 0.021 0.000 1.049 179 K CA 1.734 58.031 56.287 0.017 0.000 0.927 179 K CB -0.201 32.312 32.500 0.021 0.000 0.713 179 K HN 0.172 nan 8.250 nan 0.000 0.443 180 E N 0.040 120.256 120.200 0.026 0.000 2.048 180 E HA -0.289 4.061 4.350 0.000 0.000 0.202 180 E C 2.184 178.795 176.600 0.018 0.000 1.021 180 E CA 2.000 58.415 56.400 0.026 0.000 0.825 180 E CB -0.104 29.612 29.700 0.025 0.000 0.756 180 E HN 0.477 nan 8.360 nan 0.000 0.454 181 Q N 0.318 120.126 119.800 0.014 0.000 2.030 181 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 181 Q C 2.167 178.172 176.000 0.009 0.000 0.986 181 Q CA 1.479 57.288 55.803 0.010 0.000 0.843 181 Q CB -0.242 28.500 28.738 0.008 0.000 0.904 181 Q HN 0.341 nan 8.270 nan 0.000 0.420 182 E N 0.731 120.936 120.200 0.008 0.000 2.068 182 E HA -0.243 4.107 4.350 0.000 0.000 0.207 182 E C 2.049 178.654 176.600 0.008 0.000 1.032 182 E CA 1.547 57.951 56.400 0.007 0.000 0.839 182 E CB -0.317 29.387 29.700 0.006 0.000 0.758 182 E HN 0.381 nan 8.360 nan 0.000 0.457 183 I N 0.932 121.509 120.570 0.012 0.000 2.226 183 I HA -0.271 3.899 4.170 0.000 0.000 0.245 183 I C 2.265 178.388 176.117 0.011 0.000 1.100 183 I CA 0.989 62.297 61.300 0.013 0.000 1.374 183 I CB -0.326 37.686 38.000 0.020 0.000 1.057 183 I HN 0.123 nan 8.210 nan 0.000 0.413 184 L N 0.701 121.931 121.223 0.011 0.000 2.642 184 L HA -0.028 4.312 4.340 0.000 0.000 0.236 184 L C 1.153 178.026 176.870 0.006 0.000 1.169 184 L CA 0.116 54.961 54.840 0.008 0.000 0.851 184 L CB -0.985 41.079 42.059 0.008 0.000 0.968 184 L HN 0.268 nan 8.230 nan 0.000 0.453 185 G N 0.000 108.803 108.800 0.005 0.000 5.446 185 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 185 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 185 G CA 0.000 45.102 45.100 0.003 0.000 0.502 185 G HN 0.000 nan 8.290 nan 0.000 0.925