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 1lgv_1_B DATA FIRST_RESID 2 DATA SEQUENCE TALTQPASVS GSPGQSITVS cTGVSSIVGS YNLVSWYQQH PGKAPKLLTY DATA SEQUENCE EVNKRPSGVS DRFSGSKSGN SASLTISGLQ AEDEADYYcS SYDGSSTSVV DATA SEQUENCE FGGGTKLTVL GQPKAAPSVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADSSPVK AGVETTKPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APT 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.701 174.700 0.002 0.000 1.109 2 T CA 0.000 62.107 62.100 0.011 0.000 1.349 2 T CB 0.000 68.884 68.868 0.027 0.000 0.612 3 A N 0.262 123.079 122.820 -0.005 0.000 1.933 3 A HA 0.385 4.706 4.320 0.002 0.000 0.218 3 A C 0.912 178.484 177.584 -0.020 0.000 1.175 3 A CA 0.954 52.978 52.037 -0.021 0.000 0.628 3 A CB -0.680 18.297 19.000 -0.039 0.000 0.814 3 A HN 0.720 nan 8.150 nan 0.000 0.444 4 L N -0.158 121.060 121.223 -0.009 0.000 2.362 4 L HA 0.454 4.795 4.340 0.002 0.000 0.275 4 L C -0.997 175.883 176.870 0.016 0.000 0.998 4 L CA -0.473 54.361 54.840 -0.010 0.000 0.820 4 L CB 2.424 44.462 42.059 -0.035 0.000 1.270 4 L HN -0.051 nan 8.230 nan 0.000 0.415 5 T N 2.432 116.998 114.554 0.021 0.000 2.841 5 T HA 0.581 4.932 4.350 0.002 0.000 0.283 5 T C -0.882 173.849 174.700 0.051 0.000 1.000 5 T CA -0.714 61.407 62.100 0.035 0.000 0.977 5 T CB 1.917 70.801 68.868 0.027 0.000 0.979 5 T HN 0.648 nan 8.240 nan 0.000 0.446 6 Q N 1.739 121.576 119.800 0.062 0.000 2.501 6 Q HA 0.645 4.987 4.340 0.002 0.000 0.288 6 Q C -3.033 173.003 176.000 0.060 0.000 1.051 6 Q CA -2.386 53.469 55.803 0.087 0.000 0.788 6 Q CB 1.244 30.068 28.738 0.142 0.000 1.469 6 Q HN 0.289 nan 8.270 nan 0.000 0.416 7 P HA 0.010 nan 4.420 nan 0.000 0.268 7 P C -0.044 177.264 177.300 0.013 0.000 1.205 7 P CA 0.306 63.421 63.100 0.024 0.000 0.771 7 P CB 1.041 32.749 31.700 0.014 0.000 0.858 8 A N 3.160 125.979 122.820 -0.002 0.000 1.972 8 A HA -0.001 4.320 4.320 0.002 0.000 0.219 8 A C 1.037 178.608 177.584 -0.022 0.000 1.169 8 A CA 1.695 53.726 52.037 -0.010 0.000 0.635 8 A CB -0.633 18.359 19.000 -0.013 0.000 0.810 8 A HN 0.795 nan 8.150 nan 0.000 0.446 9 S N -2.688 112.994 115.700 -0.030 0.000 2.567 9 S HA 0.600 5.071 4.470 0.002 0.000 0.270 9 S C -0.888 173.681 174.600 -0.052 0.000 1.152 9 S CA -0.140 58.035 58.200 -0.042 0.000 0.835 9 S CB 1.336 64.498 63.200 -0.063 0.000 1.115 9 S HN 1.564 nan 8.310 nan 0.000 0.459 10 V N -1.606 118.275 119.914 -0.056 0.000 3.178 10 V HA 1.009 5.130 4.120 0.002 0.000 0.302 10 V C -0.661 175.392 176.094 -0.070 0.000 1.262 10 V CA -0.279 61.982 62.300 -0.065 0.000 1.030 10 V CB 1.186 32.971 31.823 -0.064 0.000 1.074 10 V HN 1.801 nan 8.190 nan 0.000 0.438 11 S N 0.225 115.883 115.700 -0.070 0.000 2.588 11 S HA 1.037 5.508 4.470 0.002 0.000 0.275 11 S C -0.260 174.314 174.600 -0.042 0.000 1.130 11 S CA -0.157 58.008 58.200 -0.058 0.000 0.855 11 S CB 1.698 64.852 63.200 -0.078 0.000 1.116 11 S HN 2.367 nan 8.310 nan 0.000 0.472 12 G N 0.246 109.033 108.800 -0.022 0.000 2.684 12 G HA2 0.626 4.587 3.960 0.002 0.000 0.290 12 G HA3 0.626 4.587 3.960 0.002 0.000 0.290 12 G C -1.274 173.631 174.900 0.008 0.000 1.425 12 G CA -0.744 44.344 45.100 -0.020 0.000 0.822 12 G HN 0.815 nan 8.290 nan 0.000 0.482 13 S N 0.503 116.207 115.700 0.005 0.000 2.654 13 S HA 0.652 5.123 4.470 0.002 0.000 0.283 13 S C -2.592 172.013 174.600 0.009 0.000 1.180 13 S CA -0.946 57.267 58.200 0.021 0.000 1.021 13 S CB 1.828 65.039 63.200 0.019 0.000 1.018 13 S HN 0.380 nan 8.310 nan 0.000 0.532 14 P HA 0.229 nan 4.420 nan 0.000 0.264 14 P C 0.906 178.202 177.300 -0.007 0.000 1.193 14 P CA 1.000 64.105 63.100 0.009 0.000 0.763 14 P CB 0.263 31.976 31.700 0.020 0.000 0.810 15 G N 1.836 110.623 108.800 -0.022 0.000 2.284 15 G HA2 -0.219 3.742 3.960 0.002 0.000 0.230 15 G HA3 -0.219 3.742 3.960 0.002 0.000 0.230 15 G C 0.251 175.125 174.900 -0.044 0.000 1.021 15 G CA -0.294 44.787 45.100 -0.031 0.000 0.619 15 G HN 0.559 nan 8.290 nan 0.000 0.510 16 Q N 0.445 120.219 119.800 -0.043 0.000 2.414 16 Q HA 0.663 5.004 4.340 0.002 0.000 0.206 16 Q C -0.110 175.842 176.000 -0.080 0.000 1.058 16 Q CA 0.172 55.943 55.803 -0.053 0.000 1.025 16 Q CB 0.743 29.455 28.738 -0.044 0.000 1.196 16 Q HN 0.241 nan 8.270 nan 0.000 0.586 17 S N 0.070 115.719 115.700 -0.084 0.000 2.537 17 S HA 0.687 5.158 4.470 0.002 0.000 0.301 17 S C -0.871 173.662 174.600 -0.112 0.000 1.092 17 S CA -0.662 57.471 58.200 -0.111 0.000 1.048 17 S CB 0.920 64.059 63.200 -0.102 0.000 1.053 17 S HN 0.469 nan 8.310 nan 0.000 0.501 18 I N 1.375 121.857 120.570 -0.145 0.000 2.802 18 I HA 0.500 4.671 4.170 0.002 0.000 0.298 18 I C -1.290 174.716 176.117 -0.185 0.000 1.176 18 I CA -0.148 61.064 61.300 -0.146 0.000 1.025 18 I CB 2.355 40.265 38.000 -0.150 0.000 1.243 18 I HN 0.515 nan 8.210 nan 0.000 0.424 19 T N 5.403 119.858 114.554 -0.165 0.000 2.841 19 T HA 0.564 4.915 4.350 0.002 0.000 0.283 19 T C -1.015 173.573 174.700 -0.186 0.000 1.000 19 T CA -0.387 61.599 62.100 -0.189 0.000 0.977 19 T CB 1.882 70.672 68.868 -0.130 0.000 0.979 19 T HN 0.251 nan 8.240 nan 0.000 0.446 20 V N 2.734 122.488 119.914 -0.266 0.000 2.555 20 V HA 0.650 4.771 4.120 0.002 0.000 0.302 20 V C -0.097 175.967 176.094 -0.050 0.000 1.038 20 V CA -0.626 61.574 62.300 -0.167 0.000 0.887 20 V CB 2.052 33.738 31.823 -0.229 0.000 0.991 20 V HN 0.944 nan 8.190 nan 0.000 0.434 21 S N 2.222 117.996 115.700 0.125 0.000 2.536 21 S HA 0.607 5.078 4.470 0.002 0.000 0.298 21 S C -0.804 173.980 174.600 0.305 0.000 1.083 21 S CA -0.485 57.855 58.200 0.234 0.000 0.995 21 S CB 1.775 65.045 63.200 0.116 0.000 1.058 21 S HN 0.955 nan 8.310 nan 0.000 0.488 22 c N 3.436 122.224 118.600 0.314 0.000 2.408 22 c HA 0.864 5.435 4.570 0.002 0.000 0.321 22 c C 0.109 174.253 174.090 0.090 0.000 1.245 22 c CA -0.304 56.120 56.329 0.159 0.000 1.523 22 c CB -0.002 42.534 42.510 0.043 0.000 2.178 22 c HN 0.983 nan 8.230 nan 0.000 0.488 23 T N 1.717 116.302 114.554 0.052 0.000 2.885 23 T HA 0.755 5.106 4.350 0.002 0.000 0.285 23 T C 0.749 175.455 174.700 0.010 0.000 1.019 23 T CA 0.389 62.509 62.100 0.033 0.000 1.010 23 T CB 1.485 70.371 68.868 0.030 0.000 1.022 23 T HN 2.314 nan 8.240 nan 0.000 0.466 24 G N 0.550 109.350 108.800 0.001 0.000 2.229 24 G HA2 -0.271 3.690 3.960 0.002 0.000 0.189 24 G HA3 -0.271 3.690 3.960 0.002 0.000 0.189 24 G C 0.895 175.778 174.900 -0.028 0.000 1.000 24 G CA 0.470 45.561 45.100 -0.014 0.000 0.663 24 G HN 1.699 nan 8.290 nan 0.000 0.493 25 V N -0.791 119.108 119.914 -0.025 0.000 2.469 25 V HA -0.070 4.051 4.120 0.002 0.000 0.251 25 V C 2.408 178.477 176.094 -0.042 0.000 1.064 25 V CA 2.867 65.146 62.300 -0.036 0.000 1.066 25 V CB -0.905 30.907 31.823 -0.019 0.000 0.667 25 V HN 0.316 nan 8.190 nan 0.000 0.461 26 S N 1.192 116.873 115.700 -0.032 0.000 2.489 26 S HA -0.059 4.412 4.470 0.002 0.000 0.228 26 S C 2.066 176.633 174.600 -0.054 0.000 0.995 26 S CA 1.261 59.436 58.200 -0.042 0.000 0.934 26 S CB -0.245 62.940 63.200 -0.025 0.000 0.771 26 S HN 0.948 nan 8.310 nan 0.000 0.522 27 S N 0.949 116.621 115.700 -0.047 0.000 2.522 27 S HA 0.186 4.657 4.470 0.002 0.000 0.227 27 S C 0.522 175.082 174.600 -0.066 0.000 0.986 27 S CA -0.060 58.111 58.200 -0.049 0.000 0.929 27 S CB -0.507 62.671 63.200 -0.037 0.000 0.769 27 S HN 0.388 nan 8.310 nan 0.000 0.529 28 I N 3.079 123.601 120.570 -0.079 0.000 2.396 28 I HA 0.185 4.356 4.170 0.002 0.000 0.289 28 I C -0.170 175.873 176.117 -0.123 0.000 1.056 28 I CA -0.735 60.506 61.300 -0.100 0.000 1.365 28 I CB 1.236 39.174 38.000 -0.104 0.000 1.407 28 I HN -0.019 nan 8.210 nan 0.000 0.509 29 V N 6.394 126.236 119.914 -0.120 0.000 2.599 29 V HA 0.085 4.206 4.120 0.002 0.000 0.300 29 V C 1.354 177.361 176.094 -0.145 0.000 1.034 29 V CA 0.949 63.173 62.300 -0.126 0.000 1.115 29 V CB 0.493 32.262 31.823 -0.090 0.000 0.934 29 V HN 1.157 nan 8.190 nan 0.000 0.485 30 G N 4.067 112.741 108.800 -0.210 0.000 2.168 30 G HA2 -0.309 3.652 3.960 0.002 0.000 0.257 30 G HA3 -0.309 3.652 3.960 0.002 0.000 0.257 30 G C 1.002 175.855 174.900 -0.078 0.000 0.997 30 G CA 0.868 45.860 45.100 -0.180 0.000 0.708 30 G HN 1.157 nan 8.290 nan 0.000 0.520 31 S N -1.519 114.074 115.700 -0.178 0.000 2.414 31 S HA 0.164 4.635 4.470 0.002 0.000 0.227 31 S C 1.559 176.198 174.600 0.064 0.000 1.022 31 S CA 1.230 59.431 58.200 0.001 0.000 0.958 31 S CB -0.007 63.163 63.200 -0.049 0.000 0.797 31 S HN 1.320 nan 8.310 nan 0.000 0.493 32 Y N 3.089 123.430 120.300 0.068 0.000 2.845 32 Y HA -0.362 4.189 4.550 0.002 0.000 0.468 32 Y C 1.428 177.351 175.900 0.039 0.000 1.163 32 Y CA 1.399 59.527 58.100 0.047 0.000 2.636 32 Y CB -1.579 36.906 38.460 0.042 0.000 1.194 32 Y HN 0.629 nan 8.280 nan 0.000 0.626 33 N N 0.196 119.054 118.700 0.263 0.000 2.238 33 N HA 0.145 4.886 4.740 0.002 0.000 0.222 33 N C -0.338 175.244 175.510 0.120 0.000 1.133 33 N CA 0.165 53.300 53.050 0.141 0.000 0.854 33 N CB 0.024 38.574 38.487 0.105 0.000 1.041 33 N HN 0.317 nan 8.380 nan 0.000 0.510 34 L N 1.693 123.001 121.223 0.142 0.000 2.650 34 L HA 0.249 4.590 4.340 0.002 0.000 0.239 34 L C -0.264 176.657 176.870 0.084 0.000 1.412 34 L CA -0.369 54.543 54.840 0.120 0.000 1.219 34 L CB -0.947 41.194 42.059 0.136 0.000 1.534 34 L HN -0.024 nan 8.230 nan 0.000 0.430 35 V N -0.322 119.628 119.914 0.061 0.000 2.394 35 V HA 0.534 4.655 4.120 0.002 0.000 0.282 35 V C 0.500 176.598 176.094 0.008 0.000 1.031 35 V CA -0.284 62.016 62.300 -0.000 0.000 0.881 35 V CB 1.633 33.462 31.823 0.009 0.000 0.982 35 V HN 0.525 nan 8.190 nan 0.000 0.451 36 S N 3.085 118.740 115.700 -0.074 0.000 2.599 36 S HA 0.703 5.174 4.470 0.002 0.000 0.294 36 S C -1.450 173.042 174.600 -0.181 0.000 1.094 36 S CA -0.633 57.534 58.200 -0.055 0.000 0.931 36 S CB 1.679 64.845 63.200 -0.056 0.000 1.093 36 S HN 0.647 nan 8.310 nan 0.000 0.488 37 W N 1.174 122.432 121.300 -0.070 0.000 2.702 37 W HA 0.634 5.295 4.660 0.001 0.000 0.331 37 W C -1.310 175.134 176.519 -0.125 0.000 1.049 37 W CA -0.445 56.926 57.345 0.045 0.000 1.230 37 W CB 1.029 30.546 29.460 0.095 0.000 1.408 37 W HN 0.556 nan 8.180 nan 0.000 0.492 38 Y N 1.414 121.992 120.300 0.463 0.000 2.446 38 Y HA 0.370 4.921 4.550 0.001 0.000 0.345 38 Y C -0.024 176.017 175.900 0.235 0.000 0.984 38 Y CA -1.246 57.039 58.100 0.308 0.000 1.058 38 Y CB 2.193 40.828 38.460 0.291 0.000 1.220 38 Y HN 0.279 nan 8.280 nan 0.000 0.455 39 Q N 2.881 122.782 119.800 0.168 0.000 2.312 39 Q HA 0.429 4.770 4.340 0.002 0.000 0.263 39 Q C -1.529 174.402 176.000 -0.115 0.000 0.995 39 Q CA -0.853 54.805 55.803 -0.242 0.000 0.853 39 Q CB 1.874 30.435 28.738 -0.295 0.000 1.300 39 Q HN 0.808 nan 8.270 nan 0.000 0.448 40 Q N 2.862 122.528 119.800 -0.223 0.000 2.274 40 Q HA 0.287 4.628 4.340 0.002 0.000 0.268 40 Q C -1.731 174.174 176.000 -0.159 0.000 1.015 40 Q CA -0.550 55.213 55.803 -0.067 0.000 0.775 40 Q CB 1.288 30.070 28.738 0.074 0.000 1.256 40 Q HN 0.774 nan 8.270 nan 0.000 0.442 41 H N 3.223 122.287 119.070 -0.010 0.000 2.472 41 H HA 0.353 4.910 4.556 0.003 0.000 0.335 41 H C -2.053 173.287 175.328 0.020 0.000 1.136 41 H CA -1.476 54.576 56.048 0.007 0.000 1.264 41 H CB 0.892 30.664 29.762 0.016 0.000 1.486 41 H HN 0.483 nan 8.280 nan 0.000 0.517 42 P HA -0.144 nan 4.420 nan 0.000 0.259 42 P C 0.893 178.242 177.300 0.082 0.000 1.163 42 P CA 1.441 64.602 63.100 0.102 0.000 0.760 42 P CB 0.385 32.147 31.700 0.103 0.000 0.762 43 G N 2.676 111.508 108.800 0.053 0.000 2.302 43 G HA2 -0.292 3.669 3.960 0.002 0.000 0.263 43 G HA3 -0.292 3.669 3.960 0.002 0.000 0.263 43 G C 0.332 175.249 174.900 0.029 0.000 0.995 43 G CA 0.462 45.583 45.100 0.034 0.000 0.622 43 G HN 0.601 nan 8.290 nan 0.000 0.538 44 K N 0.839 121.269 120.400 0.050 0.000 2.090 44 K HA 0.688 5.009 4.320 0.002 0.000 0.250 44 K C 0.844 177.460 176.600 0.026 0.000 1.004 44 K CA -0.114 56.200 56.287 0.045 0.000 0.919 44 K CB 1.123 33.670 32.500 0.079 0.000 1.045 44 K HN 0.445 nan 8.250 nan 0.000 0.471 45 A N 2.136 124.967 122.820 0.018 0.000 2.313 45 A HA 0.344 4.665 4.320 0.002 0.000 0.261 45 A C -2.274 175.321 177.584 0.017 0.000 1.090 45 A CA -1.198 50.836 52.037 -0.006 0.000 0.807 45 A CB -0.400 18.596 19.000 -0.006 0.000 1.055 45 A HN 0.397 nan 8.150 nan 0.000 0.492 46 P HA 0.266 nan 4.420 nan 0.000 0.271 46 P C -0.781 176.624 177.300 0.175 0.000 1.216 46 P CA -0.139 62.992 63.100 0.052 0.000 0.776 46 P CB 0.490 32.130 31.700 -0.101 0.000 0.881 47 K N 3.018 123.547 120.400 0.215 0.000 2.235 47 K HA 0.361 4.682 4.320 0.002 0.000 0.266 47 K C -0.745 175.975 176.600 0.200 0.000 0.980 47 K CA -0.964 55.433 56.287 0.184 0.000 0.849 47 K CB 0.541 33.097 32.500 0.093 0.000 1.098 47 K HN 0.274 nan 8.250 nan 0.000 0.445 48 L N 6.201 127.495 121.223 0.119 0.000 2.477 48 L HA 0.102 4.443 4.340 0.002 0.000 0.272 48 L C 0.018 176.822 176.870 -0.110 0.000 1.157 48 L CA 0.593 55.317 54.840 -0.194 0.000 0.889 48 L CB 0.321 42.310 42.059 -0.118 0.000 1.158 48 L HN 0.886 nan 8.230 nan 0.000 0.473 49 L N 3.112 124.257 121.223 -0.131 0.000 2.349 49 L HA 0.249 4.590 4.340 0.002 0.000 0.200 49 L C 0.535 177.407 176.870 0.003 0.000 1.064 49 L CA 0.669 55.442 54.840 -0.111 0.000 0.821 49 L CB -0.143 41.814 42.059 -0.171 0.000 1.027 49 L HN 0.798 nan 8.230 nan 0.000 0.476 50 T N -2.069 112.527 114.554 0.069 0.000 2.916 50 T HA 0.553 4.904 4.350 0.002 0.000 0.305 50 T C -1.067 173.726 174.700 0.155 0.000 1.119 50 T CA -0.619 61.545 62.100 0.107 0.000 1.008 50 T CB 2.092 71.044 68.868 0.139 0.000 1.129 50 T HN 0.135 nan 8.240 nan 0.000 0.480 51 Y N -1.015 119.293 120.300 0.013 0.000 2.638 51 Y HA 0.756 5.307 4.550 0.002 0.000 0.339 51 Y C 0.238 176.155 175.900 0.028 0.000 1.084 51 Y CA -1.503 56.598 58.100 0.001 0.000 1.068 51 Y CB 0.767 39.214 38.460 -0.021 0.000 1.294 51 Y HN 0.873 nan 8.280 nan 0.000 0.480 52 E N 1.021 121.302 120.200 0.136 0.000 2.328 52 E HA -0.254 4.097 4.350 0.002 0.000 0.233 52 E C 0.268 176.853 176.600 -0.026 0.000 1.219 52 E CA 0.922 57.344 56.400 0.037 0.000 0.717 52 E CB -1.072 28.629 29.700 0.001 0.000 1.210 52 E HN 0.820 nan 8.360 nan 0.000 0.381 53 V N -2.042 117.889 119.914 0.029 0.000 0.516 53 V HA -0.531 3.590 4.120 0.002 0.000 0.092 53 V C 1.312 177.428 176.094 0.038 0.000 2.243 53 V CA 2.836 65.175 62.300 0.065 0.000 3.573 53 V CB -1.356 30.501 31.823 0.056 0.000 0.862 53 V HN 0.781 nan 8.190 nan 0.000 0.902 54 N N -0.417 118.254 118.700 -0.048 0.000 2.171 54 N HA 0.171 4.912 4.740 0.002 0.000 0.212 54 N C 0.229 175.651 175.510 -0.147 0.000 1.184 54 N CA -0.399 52.614 53.050 -0.062 0.000 0.888 54 N CB 0.436 38.899 38.487 -0.039 0.000 1.038 54 N HN 0.615 nan 8.380 nan 0.000 0.517 55 K N 1.262 121.461 120.400 -0.335 0.000 2.174 55 K HA 0.317 4.638 4.320 0.002 0.000 0.275 55 K C -0.381 175.985 176.600 -0.391 0.000 1.015 55 K CA -0.358 55.646 56.287 -0.472 0.000 0.933 55 K CB 1.501 33.456 32.500 -0.908 0.000 1.025 55 K HN 0.127 nan 8.250 nan 0.000 0.463 56 R N 2.252 122.670 120.500 -0.136 0.000 2.589 56 R HA 0.348 4.689 4.340 0.002 0.000 0.293 56 R C -2.287 174.111 176.300 0.164 0.000 0.963 56 R CA -1.861 54.260 56.100 0.034 0.000 0.905 56 R CB 1.117 31.448 30.300 0.053 0.000 1.144 56 R HN 0.457 nan 8.270 nan 0.000 0.459 57 P HA 0.154 nan 4.420 nan 0.000 0.279 57 P C -0.729 176.640 177.300 0.115 0.000 1.282 57 P CA -0.652 62.578 63.100 0.217 0.000 0.788 57 P CB 0.540 32.322 31.700 0.136 0.000 1.139 58 S N -0.403 115.348 115.700 0.085 0.000 2.552 58 S HA 0.332 4.803 4.470 0.002 0.000 0.289 58 S C 1.454 176.087 174.600 0.056 0.000 1.304 58 S CA 0.898 59.136 58.200 0.063 0.000 1.063 58 S CB -0.606 62.622 63.200 0.048 0.000 0.848 58 S HN 0.952 nan 8.310 nan 0.000 0.499 59 G N 1.501 110.335 108.800 0.057 0.000 2.268 59 G HA2 -0.269 3.692 3.960 0.002 0.000 0.240 59 G HA3 -0.269 3.692 3.960 0.002 0.000 0.240 59 G C 0.147 175.089 174.900 0.070 0.000 1.010 59 G CA -0.058 45.076 45.100 0.057 0.000 0.618 59 G HN 0.777 nan 8.290 nan 0.000 0.516 60 V N 2.399 122.354 119.914 0.069 0.000 2.521 60 V HA 0.507 4.628 4.120 0.002 0.000 0.286 60 V C 1.350 177.537 176.094 0.154 0.000 1.034 60 V CA 0.489 62.837 62.300 0.080 0.000 1.045 60 V CB 1.330 33.169 31.823 0.026 0.000 0.974 60 V HN 0.818 nan 8.190 nan 0.000 0.480 61 S N 3.190 119.042 115.700 0.253 0.000 2.558 61 S HA -0.023 4.448 4.470 0.002 0.000 0.288 61 S C 1.066 175.814 174.600 0.247 0.000 1.318 61 S CA -0.113 58.237 58.200 0.251 0.000 1.056 61 S CB 0.399 63.766 63.200 0.278 0.000 0.853 61 S HN 0.934 nan 8.310 nan 0.000 0.505 62 D N 3.608 124.080 120.400 0.120 0.000 2.371 62 D HA -0.031 4.610 4.640 0.002 0.000 0.234 62 D C 1.355 177.666 176.300 0.018 0.000 1.049 62 D CA 0.372 54.418 54.000 0.076 0.000 0.907 62 D CB -0.231 40.591 40.800 0.037 0.000 0.891 62 D HN 0.590 nan 8.370 nan 0.000 0.531 63 R N -0.736 119.747 120.500 -0.029 0.000 2.235 63 R HA 0.081 4.422 4.340 0.002 0.000 0.213 63 R C -0.050 176.038 176.300 -0.354 0.000 1.059 63 R CA 0.350 56.313 56.100 -0.229 0.000 0.997 63 R CB -0.058 30.018 30.300 -0.373 0.000 0.884 63 R HN 0.183 nan 8.270 nan 0.000 0.462 64 F N 0.630 120.560 119.950 -0.033 0.000 2.410 64 F HA 0.202 4.730 4.527 0.002 0.000 0.349 64 F C 0.354 176.111 175.800 -0.070 0.000 1.117 64 F CA -0.570 57.394 58.000 -0.060 0.000 1.104 64 F CB 1.636 40.626 39.000 -0.017 0.000 1.122 64 F HN -0.173 nan 8.300 nan 0.000 0.483 65 S N 1.309 117.034 115.700 0.042 0.000 2.548 65 S HA 0.843 5.314 4.470 0.002 0.000 0.276 65 S C -0.574 174.000 174.600 -0.045 0.000 1.129 65 S CA -0.935 57.267 58.200 0.004 0.000 0.931 65 S CB 1.513 64.698 63.200 -0.025 0.000 1.068 65 S HN 0.887 nan 8.310 nan 0.000 0.480 66 G N 0.976 109.773 108.800 -0.006 0.000 2.410 66 G HA2 0.713 4.674 3.960 0.002 0.000 0.330 66 G HA3 0.713 4.674 3.960 0.002 0.000 0.330 66 G C -0.465 174.460 174.900 0.042 0.000 1.142 66 G CA -0.576 44.537 45.100 0.022 0.000 0.902 66 G HN 1.476 nan 8.290 nan 0.000 0.491 67 S N 0.163 115.909 115.700 0.076 0.000 2.638 67 S HA 0.801 5.272 4.470 0.002 0.000 0.274 67 S C -1.251 173.412 174.600 0.104 0.000 1.157 67 S CA -0.993 57.245 58.200 0.063 0.000 0.826 67 S CB 2.691 65.905 63.200 0.024 0.000 1.139 67 S HN 0.697 nan 8.310 nan 0.000 0.474 68 K N 0.457 120.902 120.400 0.076 0.000 2.525 68 K HA 0.565 4.886 4.320 0.002 0.000 0.254 68 K C -1.877 174.756 176.600 0.054 0.000 0.934 68 K CA -0.260 56.075 56.287 0.081 0.000 0.802 68 K CB 2.123 34.670 32.500 0.079 0.000 1.295 68 K HN 0.833 nan 8.250 nan 0.000 0.433 69 S N 2.791 118.521 115.700 0.051 0.000 2.775 69 S HA 0.577 5.048 4.470 0.002 0.000 0.277 69 S C 0.169 174.788 174.600 0.032 0.000 1.156 69 S CA 0.663 58.884 58.200 0.035 0.000 1.081 69 S CB 0.327 63.544 63.200 0.029 0.000 1.054 69 S HN 1.133 nan 8.310 nan 0.000 0.482 70 G N 5.127 113.943 108.800 0.027 0.000 2.556 70 G HA2 -0.338 3.623 3.960 0.002 0.000 0.283 70 G HA3 -0.338 3.623 3.960 0.002 0.000 0.283 70 G C 0.486 175.398 174.900 0.019 0.000 1.177 70 G CA 0.505 45.617 45.100 0.020 0.000 0.978 70 G HN 0.830 nan 8.290 nan 0.000 0.554 71 N N 1.408 120.118 118.700 0.016 0.000 2.434 71 N HA 0.338 5.080 4.740 0.002 0.000 0.196 71 N C 0.019 175.544 175.510 0.024 0.000 1.183 71 N CA 1.077 54.134 53.050 0.012 0.000 0.849 71 N CB -0.025 38.465 38.487 0.006 0.000 0.992 71 N HN 0.552 nan 8.380 nan 0.000 0.460 72 S N -0.815 114.909 115.700 0.040 0.000 2.542 72 S HA 0.837 5.308 4.470 0.002 0.000 0.293 72 S C -1.069 173.588 174.600 0.096 0.000 1.089 72 S CA -0.783 57.457 58.200 0.067 0.000 0.961 72 S CB 2.017 65.257 63.200 0.067 0.000 1.062 72 S HN 0.238 nan 8.310 nan 0.000 0.483 73 A N 1.631 124.544 122.820 0.155 0.000 2.401 73 A HA 0.910 5.231 4.320 0.002 0.000 0.310 73 A C -0.603 177.218 177.584 0.395 0.000 1.075 73 A CA -0.628 51.555 52.037 0.243 0.000 0.746 73 A CB 1.554 20.689 19.000 0.225 0.000 1.277 73 A HN 0.625 nan 8.150 nan 0.000 0.425 74 S N -0.244 115.661 115.700 0.341 0.000 2.595 74 S HA 0.715 5.186 4.470 0.002 0.000 0.281 74 S C -1.480 172.998 174.600 -0.203 0.000 1.117 74 S CA -0.446 57.839 58.200 0.143 0.000 0.873 74 S CB 1.638 64.850 63.200 0.020 0.000 1.108 74 S HN 1.027 nan 8.310 nan 0.000 0.477 75 L N 2.026 122.801 121.223 -0.747 0.000 2.356 75 L HA 0.704 5.045 4.340 0.002 0.000 0.277 75 L C -0.845 175.709 176.870 -0.527 0.000 0.996 75 L CA 0.266 54.540 54.840 -0.943 0.000 0.822 75 L CB 1.661 42.697 42.059 -1.705 0.000 1.256 75 L HN 0.642 nan 8.230 nan 0.000 0.413 76 T N 6.399 120.762 114.554 -0.319 0.000 2.807 76 T HA 0.633 4.984 4.350 0.002 0.000 0.279 76 T C -0.300 174.250 174.700 -0.251 0.000 0.993 76 T CA -0.106 61.845 62.100 -0.248 0.000 0.970 76 T CB 0.883 69.650 68.868 -0.168 0.000 0.950 76 T HN 0.433 nan 8.240 nan 0.000 0.441 77 I N 3.368 123.762 120.570 -0.293 0.000 2.355 77 I HA 0.356 4.527 4.170 0.002 0.000 0.288 77 I C 0.623 176.554 176.117 -0.311 0.000 0.999 77 I CA -0.662 60.401 61.300 -0.393 0.000 1.163 77 I CB 1.540 39.277 38.000 -0.439 0.000 1.316 77 I HN 0.624 nan 8.210 nan 0.000 0.454 78 S N 3.629 119.145 115.700 -0.308 0.000 2.654 78 S HA 0.669 5.140 4.470 0.002 0.000 0.283 78 S C 0.761 175.239 174.600 -0.204 0.000 1.180 78 S CA -0.162 57.913 58.200 -0.208 0.000 1.021 78 S CB 1.627 64.733 63.200 -0.157 0.000 1.018 78 S HN 1.131 nan 8.310 nan 0.000 0.532 79 G N 0.671 109.390 108.800 -0.135 0.000 2.372 79 G HA2 -0.193 3.768 3.960 0.002 0.000 0.290 79 G HA3 -0.193 3.768 3.960 0.002 0.000 0.290 79 G C -0.225 174.608 174.900 -0.113 0.000 0.965 79 G CA -0.084 44.953 45.100 -0.104 0.000 1.263 79 G HN 0.910 nan 8.290 nan 0.000 0.498 80 L N -0.022 121.137 121.223 -0.107 0.000 2.578 80 L HA 0.238 4.579 4.340 0.002 0.000 0.279 80 L C 0.781 177.632 176.870 -0.033 0.000 1.227 80 L CA 0.947 55.736 54.840 -0.086 0.000 0.900 80 L CB 0.446 42.465 42.059 -0.067 0.000 1.144 80 L HN 0.630 nan 8.230 nan 0.000 0.496 81 Q N 2.414 122.212 119.800 -0.003 0.000 2.416 81 Q HA 0.565 4.906 4.340 0.002 0.000 0.279 81 Q C 0.760 176.809 176.000 0.081 0.000 1.101 81 Q CA -0.248 55.578 55.803 0.038 0.000 0.830 81 Q CB 1.642 30.409 28.738 0.048 0.000 1.402 81 Q HN 0.752 nan 8.270 nan 0.000 0.445 82 A N 1.111 123.982 122.820 0.086 0.000 1.933 82 A HA -0.200 4.121 4.320 0.002 0.000 0.218 82 A C 1.472 179.149 177.584 0.154 0.000 1.175 82 A CA 1.600 53.703 52.037 0.111 0.000 0.628 82 A CB -0.342 18.712 19.000 0.090 0.000 0.814 82 A HN 0.791 nan 8.150 nan 0.000 0.444 83 E N 0.664 120.957 120.200 0.155 0.000 2.401 83 E HA -0.169 4.182 4.350 0.002 0.000 0.199 83 E C 0.208 177.017 176.600 0.349 0.000 1.023 83 E CA 1.034 57.560 56.400 0.209 0.000 0.859 83 E CB -0.520 29.274 29.700 0.156 0.000 0.780 83 E HN 0.569 nan 8.360 nan 0.000 0.523 84 D N 1.337 121.913 120.400 0.294 0.000 2.347 84 D HA -0.045 4.596 4.640 0.002 0.000 0.213 84 D C 0.377 176.886 176.300 0.349 0.000 0.985 84 D CA 0.265 54.486 54.000 0.368 0.000 0.879 84 D CB -0.055 40.896 40.800 0.252 0.000 0.919 84 D HN 0.358 nan 8.370 nan 0.000 0.526 85 E N 0.575 120.935 120.200 0.266 0.000 2.351 85 E HA 0.325 4.676 4.350 0.002 0.000 0.266 85 E C -0.559 176.116 176.600 0.125 0.000 1.031 85 E CA -0.246 56.281 56.400 0.211 0.000 0.911 85 E CB 0.395 30.209 29.700 0.189 0.000 0.986 85 E HN 0.110 nan 8.360 nan 0.000 0.446 86 A N 4.464 127.316 122.820 0.053 0.000 2.415 86 A HA 0.250 4.571 4.320 0.002 0.000 0.294 86 A C -1.728 175.739 177.584 -0.195 0.000 1.019 86 A CA -0.935 50.953 52.037 -0.248 0.000 0.603 86 A CB 0.859 19.389 19.000 -0.783 0.000 1.382 86 A HN 0.607 nan 8.150 nan 0.000 0.483 87 D N 0.222 120.444 120.400 -0.297 0.000 2.177 87 D HA 0.590 5.231 4.640 0.002 0.000 0.247 87 D C -1.421 174.638 176.300 -0.402 0.000 1.063 87 D CA 0.772 54.639 54.000 -0.221 0.000 0.867 87 D CB 0.951 41.670 40.800 -0.136 0.000 1.168 87 D HN 0.354 nan 8.370 nan 0.000 0.445 88 Y N 1.034 121.246 120.300 -0.146 0.000 2.364 88 Y HA 0.349 4.900 4.550 0.002 0.000 0.340 88 Y C -0.548 175.344 175.900 -0.012 0.000 0.975 88 Y CA -0.795 57.346 58.100 0.067 0.000 1.089 88 Y CB 1.313 39.871 38.460 0.162 0.000 1.192 88 Y HN 0.239 nan 8.280 nan 0.000 0.454 89 Y N 1.915 122.498 120.300 0.471 0.000 2.376 89 Y HA 0.494 5.045 4.550 0.001 0.000 0.340 89 Y C 0.149 176.152 175.900 0.172 0.000 0.965 89 Y CA -1.352 56.945 58.100 0.329 0.000 1.078 89 Y CB 1.258 39.893 38.460 0.292 0.000 1.193 89 Y HN 0.753 nan 8.280 nan 0.000 0.452 90 c N 0.832 119.306 118.600 -0.210 0.000 2.443 90 c HA 0.939 5.510 4.570 0.002 0.000 0.369 90 c C 0.257 174.197 174.090 -0.250 0.000 1.241 90 c CA -0.603 55.213 56.329 -0.855 0.000 2.413 90 c CB 0.436 42.116 42.510 -1.384 0.000 2.451 90 c HN 0.916 nan 8.230 nan 0.000 0.595 91 S N 0.463 115.975 115.700 -0.314 0.000 2.607 91 S HA 0.798 5.269 4.470 0.002 0.000 0.273 91 S C -0.970 173.469 174.600 -0.268 0.000 1.148 91 S CA -0.250 57.740 58.200 -0.351 0.000 0.833 91 S CB 1.501 64.340 63.200 -0.602 0.000 1.130 91 S HN 1.718 nan 8.310 nan 0.000 0.470 92 S N 0.156 115.704 115.700 -0.254 0.000 2.541 92 S HA 0.574 5.045 4.470 0.002 0.000 0.271 92 S C -1.540 173.016 174.600 -0.074 0.000 1.133 92 S CA -0.648 57.480 58.200 -0.120 0.000 0.876 92 S CB 1.040 64.180 63.200 -0.101 0.000 1.105 92 S HN 0.904 nan 8.310 nan 0.000 0.470 93 Y N 2.842 123.085 120.300 -0.096 0.000 2.480 93 Y HA 0.430 4.981 4.550 0.002 0.000 0.338 93 Y C -0.081 175.778 175.900 -0.068 0.000 1.220 93 Y CA 0.286 58.345 58.100 -0.068 0.000 1.430 93 Y CB 0.707 39.160 38.460 -0.012 0.000 1.311 93 Y HN 0.683 nan 8.280 nan 0.000 0.575 94 D N 3.820 123.707 120.400 -0.855 0.000 2.469 94 D HA 0.243 4.884 4.640 0.002 0.000 0.251 94 D C 0.834 176.637 176.300 -0.828 0.000 1.173 94 D CA -0.053 53.589 54.000 -0.597 0.000 0.882 94 D CB 0.972 41.564 40.800 -0.346 0.000 1.129 94 D HN 0.820 nan 8.370 nan 0.000 0.549 95 G N 1.991 110.447 108.800 -0.574 0.000 2.498 95 G HA2 -0.227 3.734 3.960 0.002 0.000 0.219 95 G HA3 -0.227 3.734 3.960 0.002 0.000 0.219 95 G C 1.349 176.139 174.900 -0.183 0.000 1.119 95 G CA 1.098 46.024 45.100 -0.290 0.000 0.766 95 G HN 0.532 nan 8.290 nan 0.000 0.552 96 S N 0.453 116.041 115.700 -0.187 0.000 2.453 96 S HA -0.022 4.450 4.470 0.002 0.000 0.231 96 S C 1.999 176.536 174.600 -0.105 0.000 1.005 96 S CA 1.414 59.547 58.200 -0.113 0.000 0.949 96 S CB -0.136 63.007 63.200 -0.095 0.000 0.774 96 S HN 0.532 nan 8.310 nan 0.000 0.510 97 S N 0.167 115.776 115.700 -0.153 0.000 2.701 97 S HA 0.199 4.670 4.470 0.002 0.000 0.242 97 S C 0.660 175.198 174.600 -0.104 0.000 1.025 97 S CA 0.406 58.542 58.200 -0.107 0.000 1.016 97 S CB -0.464 62.677 63.200 -0.099 0.000 0.977 97 S HN 1.173 nan 8.310 nan 0.000 0.546 98 T N -0.453 114.004 114.554 -0.161 0.000 3.852 98 T HA -0.178 4.173 4.350 0.002 0.000 0.361 98 T C 0.126 174.819 174.700 -0.012 0.000 0.759 98 T CA 0.936 63.006 62.100 -0.050 0.000 1.899 98 T CB -2.805 66.116 68.868 0.088 0.000 1.822 98 T HN 0.553 nan 8.240 nan 0.000 0.778 99 S N -1.203 114.388 115.700 -0.182 0.000 2.697 99 S HA 0.785 5.256 4.470 0.002 0.000 0.289 99 S C -0.097 174.419 174.600 -0.141 0.000 1.149 99 S CA -0.781 57.375 58.200 -0.074 0.000 0.850 99 S CB 2.216 65.380 63.200 -0.061 0.000 1.151 99 S HN 0.443 nan 8.310 nan 0.000 0.491 100 V N 2.168 122.041 119.914 -0.068 0.000 2.539 100 V HA 0.593 4.714 4.120 0.002 0.000 0.292 100 V C -0.297 175.646 176.094 -0.252 0.000 1.045 100 V CA -0.476 61.718 62.300 -0.178 0.000 0.945 100 V CB 1.439 33.121 31.823 -0.236 0.000 0.993 100 V HN 0.713 nan 8.190 nan 0.000 0.464 101 V N 2.117 121.839 119.914 -0.320 0.000 2.628 101 V HA 0.726 4.847 4.120 0.002 0.000 0.306 101 V C -0.966 174.919 176.094 -0.349 0.000 1.045 101 V CA -0.745 61.435 62.300 -0.201 0.000 0.905 101 V CB 1.641 33.391 31.823 -0.122 0.000 0.997 101 V HN 0.525 nan 8.190 nan 0.000 0.436 102 F N 1.751 121.670 119.950 -0.051 0.000 2.507 102 F HA 0.848 5.376 4.527 0.001 0.000 0.327 102 F C 1.189 176.995 175.800 0.011 0.000 1.068 102 F CA 0.046 58.029 58.000 -0.028 0.000 0.965 102 F CB 1.956 40.917 39.000 -0.066 0.000 1.192 102 F HN 0.910 nan 8.300 nan 0.000 0.476 103 G N 0.083 109.020 108.800 0.227 0.000 2.621 103 G HA2 0.379 4.340 3.960 0.002 0.000 0.271 103 G HA3 0.379 4.340 3.960 0.002 0.000 0.271 103 G C 0.942 175.994 174.900 0.254 0.000 1.236 103 G CA -0.263 44.928 45.100 0.153 0.000 0.958 103 G HN 0.927 nan 8.290 nan 0.000 0.512 104 G N -1.563 107.336 108.800 0.165 0.000 2.848 104 G HA2 0.483 4.444 3.960 0.002 0.000 0.208 104 G HA3 0.483 4.444 3.960 0.002 0.000 0.208 104 G C 0.930 175.922 174.900 0.153 0.000 1.152 104 G CA 0.917 46.122 45.100 0.175 0.000 0.789 104 G HN 1.947 nan 8.290 nan 0.000 0.531 105 G N -1.574 107.230 108.800 0.006 0.000 2.788 105 G HA2 0.138 4.099 3.960 0.002 0.000 0.686 105 G HA3 0.138 4.099 3.960 0.002 0.000 0.686 105 G C -0.593 174.191 174.900 -0.193 0.000 1.147 105 G CA -0.386 44.426 45.100 -0.480 0.000 0.755 105 G HN 0.561 nan 8.290 nan 0.000 0.634 106 T N 2.194 116.653 114.554 -0.158 0.000 2.840 106 T HA 0.484 4.835 4.350 0.002 0.000 0.287 106 T C 0.303 175.003 174.700 -0.000 0.000 0.991 106 T CA -0.612 61.479 62.100 -0.015 0.000 0.964 106 T CB 1.541 70.459 68.868 0.083 0.000 0.954 106 T HN 0.721 nan 8.240 nan 0.000 0.438 107 K N 4.297 124.688 120.400 -0.016 0.000 2.310 107 K HA 0.388 4.709 4.320 0.002 0.000 0.290 107 K C -0.646 175.972 176.600 0.030 0.000 1.077 107 K CA -0.487 55.800 56.287 -0.001 0.000 0.922 107 K CB 0.290 32.771 32.500 -0.030 0.000 1.057 107 K HN 0.514 nan 8.250 nan 0.000 0.479 108 L N 4.558 125.847 121.223 0.110 0.000 2.272 108 L HA 0.325 4.666 4.340 0.002 0.000 0.289 108 L C -0.893 176.018 176.870 0.068 0.000 1.032 108 L CA -0.170 54.724 54.840 0.089 0.000 0.810 108 L CB 1.606 43.752 42.059 0.145 0.000 1.205 108 L HN 0.588 nan 8.230 nan 0.000 0.422 109 T N 4.292 118.848 114.554 0.003 0.000 2.767 109 T HA 0.356 4.707 4.350 0.002 0.000 0.284 109 T C -0.299 174.424 174.700 0.039 0.000 0.973 109 T CA -0.333 61.767 62.100 0.001 0.000 0.996 109 T CB 1.462 70.253 68.868 -0.129 0.000 0.927 109 T HN 0.307 nan 8.240 nan 0.000 0.456 110 V N 5.838 125.812 119.914 0.101 0.000 2.353 110 V HA 0.232 4.353 4.120 0.002 0.000 0.264 110 V C 0.563 176.755 176.094 0.164 0.000 1.049 110 V CA -0.731 61.632 62.300 0.104 0.000 0.896 110 V CB 0.221 32.111 31.823 0.111 0.000 1.025 110 V HN 0.768 nan 8.190 nan 0.000 0.475 111 L N 4.457 125.775 121.223 0.157 0.000 2.601 111 L HA 0.123 4.464 4.340 0.002 0.000 0.277 111 L C 1.424 178.418 176.870 0.207 0.000 1.219 111 L CA 0.731 55.730 54.840 0.264 0.000 0.915 111 L CB 0.098 42.273 42.059 0.194 0.000 1.160 111 L HN 0.795 nan 8.230 nan 0.000 0.494 112 G N 2.975 111.903 108.800 0.214 0.000 3.104 112 G HA2 0.217 4.178 3.960 0.002 0.000 0.237 112 G HA3 0.217 4.178 3.960 0.002 0.000 0.237 112 G C 0.063 174.926 174.900 -0.062 0.000 1.035 112 G CA 0.054 45.183 45.100 0.049 0.000 0.844 112 G HN 0.689 nan 8.290 nan 0.000 0.531 113 Q N -0.610 119.129 119.800 -0.103 0.000 2.630 113 Q HA 0.523 4.864 4.340 0.002 0.000 0.295 113 Q C -3.303 172.702 176.000 0.009 0.000 0.944 113 Q CA -1.776 53.950 55.803 -0.129 0.000 0.766 113 Q CB 1.076 29.633 28.738 -0.301 0.000 1.471 113 Q HN -0.113 nan 8.270 nan 0.000 0.416 114 P HA 0.106 nan 4.420 nan 0.000 0.272 114 P C -1.079 176.354 177.300 0.222 0.000 1.223 114 P CA -0.257 62.911 63.100 0.113 0.000 0.784 114 P CB 0.476 32.219 31.700 0.071 0.000 0.923 115 K N 1.053 121.602 120.400 0.248 0.000 2.448 115 K HA 0.416 4.737 4.320 0.002 0.000 0.278 115 K C -0.184 176.581 176.600 0.275 0.000 1.009 115 K CA 0.109 56.586 56.287 0.316 0.000 0.995 115 K CB 0.262 32.883 32.500 0.202 0.000 0.917 115 K HN 0.457 nan 8.250 nan 0.000 0.481 116 A N 2.066 125.090 122.820 0.340 0.000 2.353 116 A HA 0.584 4.905 4.320 0.002 0.000 0.299 116 A C -0.459 177.232 177.584 0.178 0.000 1.089 116 A CA -0.764 51.408 52.037 0.225 0.000 0.736 116 A CB 1.253 20.364 19.000 0.185 0.000 1.195 116 A HN 0.748 nan 8.150 nan 0.000 0.447 117 A N 4.058 126.954 122.820 0.127 0.000 2.406 117 A HA 0.651 4.972 4.320 0.002 0.000 0.243 117 A C -2.151 175.413 177.584 -0.034 0.000 1.082 117 A CA -1.048 51.008 52.037 0.033 0.000 0.786 117 A CB -0.333 18.718 19.000 0.085 0.000 1.029 117 A HN 0.624 nan 8.150 nan 0.000 0.495 118 P HA 0.181 nan 4.420 nan 0.000 0.279 118 P C -0.592 176.720 177.300 0.019 0.000 1.239 118 P CA -0.128 62.960 63.100 -0.021 0.000 0.789 118 P CB 1.006 32.560 31.700 -0.242 0.000 0.933 119 S N 1.541 117.289 115.700 0.080 0.000 2.499 119 S HA 0.287 4.758 4.470 0.002 0.000 0.275 119 S C 0.133 174.763 174.600 0.050 0.000 1.257 119 S CA -0.444 57.790 58.200 0.058 0.000 1.050 119 S CB 0.286 63.531 63.200 0.076 0.000 0.937 119 S HN 0.236 nan 8.310 nan 0.000 0.490 120 V N 4.455 124.377 119.914 0.013 0.000 2.376 120 V HA 0.411 4.532 4.120 0.002 0.000 0.287 120 V C -0.149 175.939 176.094 -0.010 0.000 1.015 120 V CA -0.558 61.742 62.300 -0.001 0.000 0.834 120 V CB 1.604 33.397 31.823 -0.050 0.000 1.001 120 V HN 0.875 nan 8.190 nan 0.000 0.428 121 T N 6.318 120.887 114.554 0.025 0.000 2.812 121 T HA 0.611 4.962 4.350 0.002 0.000 0.282 121 T C -0.742 173.915 174.700 -0.072 0.000 0.990 121 T CA -0.331 61.721 62.100 -0.080 0.000 0.960 121 T CB 1.590 70.410 68.868 -0.080 0.000 0.948 121 T HN 0.361 nan 8.240 nan 0.000 0.438 122 L N 4.161 125.277 121.223 -0.179 0.000 2.313 122 L HA 0.717 5.058 4.340 0.002 0.000 0.283 122 L C -1.630 175.147 176.870 -0.155 0.000 1.013 122 L CA -0.614 54.214 54.840 -0.019 0.000 0.816 122 L CB 0.417 42.493 42.059 0.029 0.000 1.236 122 L HN 0.501 nan 8.230 nan 0.000 0.419 123 F N 6.172 126.167 119.950 0.075 0.000 2.458 123 F HA 0.646 5.174 4.527 0.002 0.000 0.336 123 F C -1.957 173.835 175.800 -0.014 0.000 1.114 123 F CA -1.972 56.048 58.000 0.034 0.000 0.987 123 F CB 1.137 40.145 39.000 0.012 0.000 1.130 123 F HN 0.404 nan 8.300 nan 0.000 0.458 124 P HA 0.285 nan 4.420 nan 0.000 0.279 124 P C -2.770 174.417 177.300 -0.190 0.000 1.252 124 P CA -1.987 61.061 63.100 -0.087 0.000 0.811 124 P CB 0.529 32.289 31.700 0.099 0.000 1.035 125 P HA -0.016 nan 4.420 nan 0.000 0.262 125 P C 0.445 177.634 177.300 -0.185 0.000 1.182 125 P CA 0.549 63.408 63.100 -0.402 0.000 0.761 125 P CB 0.055 31.348 31.700 -0.679 0.000 0.795 126 S N 1.273 116.904 115.700 -0.116 0.000 2.600 126 S HA 0.094 4.565 4.470 0.002 0.000 0.265 126 S C 1.550 176.128 174.600 -0.038 0.000 1.325 126 S CA 0.202 58.373 58.200 -0.048 0.000 1.002 126 S CB 0.537 63.710 63.200 -0.046 0.000 0.921 126 S HN 0.496 nan 8.310 nan 0.000 0.554 127 S N 0.299 115.998 115.700 -0.003 0.000 2.368 127 S HA -0.215 4.256 4.470 0.002 0.000 0.224 127 S C 1.701 176.299 174.600 -0.004 0.000 1.029 127 S CA 1.115 59.322 58.200 0.011 0.000 0.988 127 S CB -0.994 62.221 63.200 0.024 0.000 0.838 127 S HN 0.895 nan 8.310 nan 0.000 0.462 128 E N 1.480 121.671 120.200 -0.014 0.000 2.097 128 E HA -0.290 4.061 4.350 0.002 0.000 0.196 128 E C 2.145 178.727 176.600 -0.030 0.000 1.000 128 E CA 1.569 57.957 56.400 -0.020 0.000 0.804 128 E CB -0.314 29.370 29.700 -0.027 0.000 0.740 128 E HN 0.815 nan 8.360 nan 0.000 0.454 129 E N 0.160 120.331 120.200 -0.047 0.000 2.031 129 E HA -0.203 4.148 4.350 0.002 0.000 0.193 129 E C 2.294 178.865 176.600 -0.048 0.000 0.994 129 E CA 1.322 57.684 56.400 -0.064 0.000 0.800 129 E CB -0.112 29.527 29.700 -0.102 0.000 0.752 129 E HN 0.334 nan 8.360 nan 0.000 0.447 130 L N 0.576 121.777 121.223 -0.036 0.000 2.046 130 L HA -0.217 4.124 4.340 0.002 0.000 0.208 130 L C 2.888 179.765 176.870 0.012 0.000 1.077 130 L CA 1.534 56.373 54.840 -0.002 0.000 0.747 130 L CB -0.496 41.584 42.059 0.036 0.000 0.896 130 L HN 0.296 nan 8.230 nan 0.000 0.432 131 Q N 0.155 119.960 119.800 0.009 0.000 2.364 131 Q HA -0.156 4.185 4.340 0.002 0.000 0.209 131 Q C 1.539 177.540 176.000 0.002 0.000 0.977 131 Q CA 1.228 57.037 55.803 0.010 0.000 0.885 131 Q CB 0.065 28.808 28.738 0.008 0.000 0.941 131 Q HN 0.525 nan 8.270 nan 0.000 0.464 132 A N 0.521 123.336 122.820 -0.007 0.000 2.507 132 A HA 0.082 4.403 4.320 0.002 0.000 0.270 132 A C 0.041 177.619 177.584 -0.011 0.000 1.318 132 A CA -0.223 51.807 52.037 -0.012 0.000 0.924 132 A CB -0.236 18.750 19.000 -0.022 0.000 1.061 132 A HN 0.552 nan 8.150 nan 0.000 0.516 133 N N 0.228 118.927 118.700 -0.001 0.000 2.669 133 N HA -0.156 4.585 4.740 0.002 0.000 0.266 133 N C -0.931 174.574 175.510 -0.008 0.000 1.024 133 N CA 1.157 54.211 53.050 0.005 0.000 0.766 133 N CB -0.537 37.956 38.487 0.011 0.000 0.898 133 N HN 0.658 nan 8.380 nan 0.000 0.548 134 K N -0.004 120.381 120.400 -0.026 0.000 2.546 134 K HA 0.651 4.972 4.320 0.002 0.000 0.264 134 K C -1.457 175.086 176.600 -0.095 0.000 0.937 134 K CA -0.528 55.728 56.287 -0.052 0.000 0.833 134 K CB 1.980 34.444 32.500 -0.060 0.000 1.378 134 K HN 0.228 nan 8.250 nan 0.000 0.432 135 A N 1.737 124.476 122.820 -0.135 0.000 2.569 135 A HA 0.510 4.831 4.320 0.002 0.000 0.282 135 A C -1.078 176.328 177.584 -0.297 0.000 1.165 135 A CA -0.515 51.362 52.037 -0.267 0.000 0.747 135 A CB 1.086 19.923 19.000 -0.272 0.000 1.215 135 A HN 0.453 nan 8.150 nan 0.000 0.431 136 T N 2.739 117.115 114.554 -0.297 0.000 2.829 136 T HA 0.631 4.982 4.350 0.002 0.000 0.280 136 T C -0.609 173.917 174.700 -0.290 0.000 0.999 136 T CA -0.297 61.656 62.100 -0.246 0.000 0.983 136 T CB 1.040 69.816 68.868 -0.153 0.000 0.968 136 T HN 0.366 nan 8.240 nan 0.000 0.446 137 L N 2.858 123.914 121.223 -0.279 0.000 2.334 137 L HA 0.731 5.072 4.340 0.002 0.000 0.276 137 L C -0.453 176.461 176.870 0.073 0.000 1.014 137 L CA -0.706 54.040 54.840 -0.156 0.000 0.815 137 L CB 1.836 43.792 42.059 -0.172 0.000 1.268 137 L HN 0.395 nan 8.230 nan 0.000 0.428 138 V N 0.680 120.730 119.914 0.227 0.000 2.540 138 V HA 0.345 4.466 4.120 0.002 0.000 0.302 138 V C -0.705 175.668 176.094 0.465 0.000 1.035 138 V CA -0.700 61.790 62.300 0.317 0.000 0.873 138 V CB 1.909 33.799 31.823 0.111 0.000 0.992 138 V HN 0.876 nan 8.190 nan 0.000 0.428 139 c N 7.101 125.988 118.600 0.479 0.000 2.206 139 c HA 0.632 5.203 4.570 0.002 0.000 0.324 139 c C -0.130 174.113 174.090 0.256 0.000 1.120 139 c CA -0.619 55.896 56.329 0.310 0.000 1.546 139 c CB -0.738 41.848 42.510 0.126 0.000 2.023 139 c HN 0.812 nan 8.230 nan 0.000 0.448 140 L N 7.313 128.715 121.223 0.299 0.000 2.319 140 L HA 0.586 4.927 4.340 0.002 0.000 0.280 140 L C -0.447 176.532 176.870 0.182 0.000 1.099 140 L CA 0.558 55.550 54.840 0.253 0.000 0.828 140 L CB 0.496 42.761 42.059 0.342 0.000 1.150 140 L HN 0.622 nan 8.230 nan 0.000 0.442 141 I N 5.220 125.898 120.570 0.180 0.000 2.466 141 I HA 0.380 4.551 4.170 0.002 0.000 0.279 141 I C -0.422 175.907 176.117 0.355 0.000 1.033 141 I CA -0.037 61.363 61.300 0.166 0.000 1.123 141 I CB 1.317 39.334 38.000 0.028 0.000 1.237 141 I HN 0.706 nan 8.210 nan 0.000 0.460 142 S N 1.649 117.531 115.700 0.302 0.000 2.600 142 S HA 0.623 5.094 4.470 0.002 0.000 0.300 142 S C -0.374 174.380 174.600 0.257 0.000 1.087 142 S CA -0.775 57.590 58.200 0.275 0.000 0.965 142 S CB 1.771 65.063 63.200 0.153 0.000 1.089 142 S HN 0.651 nan 8.310 nan 0.000 0.496 143 D N -0.161 120.304 120.400 0.107 0.000 2.723 143 D HA -0.121 4.520 4.640 0.002 0.000 0.236 143 D C -0.541 175.832 176.300 0.122 0.000 1.138 143 D CA 1.432 55.465 54.000 0.055 0.000 0.676 143 D CB -1.831 39.006 40.800 0.062 0.000 1.069 143 D HN 0.566 nan 8.370 nan 0.000 0.430 144 F N -1.316 118.668 119.950 0.058 0.000 2.470 144 F HA 0.780 5.308 4.527 0.002 0.000 0.329 144 F C -0.433 175.501 175.800 0.223 0.000 1.072 144 F CA -1.527 56.444 58.000 -0.048 0.000 0.989 144 F CB 1.302 40.077 39.000 -0.375 0.000 1.193 144 F HN -0.074 nan 8.300 nan 0.000 0.481 145 Y N 1.955 122.394 120.300 0.232 0.000 2.436 145 Y HA 0.503 5.054 4.550 0.001 0.000 0.327 145 Y C -3.103 173.033 175.900 0.394 0.000 1.138 145 Y CA -2.613 55.659 58.100 0.286 0.000 1.042 145 Y CB 2.347 40.925 38.460 0.195 0.000 1.302 145 Y HN 0.437 nan 8.280 nan 0.000 0.439 146 P HA 0.145 nan 4.420 nan 0.000 0.270 146 P C 0.099 177.318 177.300 -0.134 0.000 1.223 146 P CA 0.298 63.033 63.100 -0.608 0.000 0.785 146 P CB 0.742 32.175 31.700 -0.446 0.000 0.923 147 G N 0.858 109.301 108.800 -0.594 0.000 3.263 147 G HA2 0.383 4.344 3.960 0.002 0.000 0.246 147 G HA3 0.383 4.344 3.960 0.002 0.000 0.246 147 G C -0.131 174.666 174.900 -0.171 0.000 0.982 147 G CA 0.179 44.763 45.100 -0.860 0.000 1.897 147 G HN 0.641 nan 8.290 nan 0.000 0.624 148 A N -0.089 122.828 122.820 0.162 0.000 2.427 148 A HA 0.805 5.126 4.320 0.002 0.000 0.298 148 A C -0.610 177.050 177.584 0.126 0.000 1.036 148 A CA -0.398 51.701 52.037 0.104 0.000 0.701 148 A CB 1.833 20.820 19.000 -0.023 0.000 1.250 148 A HN 1.314 nan 8.150 nan 0.000 0.412 149 V N -0.980 118.943 119.914 0.014 0.000 3.216 149 V HA 0.971 5.092 4.120 0.002 0.000 0.302 149 V C -0.449 175.602 176.094 -0.072 0.000 1.286 149 V CA -0.234 62.010 62.300 -0.094 0.000 1.048 149 V CB 1.516 33.113 31.823 -0.376 0.000 1.081 149 V HN 1.539 nan 8.190 nan 0.000 0.442 150 T N -0.597 113.909 114.554 -0.080 0.000 2.861 150 T HA 0.797 5.148 4.350 0.002 0.000 0.287 150 T C -0.919 173.734 174.700 -0.078 0.000 1.003 150 T CA -0.662 61.405 62.100 -0.055 0.000 0.977 150 T CB 1.604 70.448 68.868 -0.039 0.000 0.996 150 T HN 1.512 nan 8.240 nan 0.000 0.448 151 V N 1.434 121.311 119.914 -0.061 0.000 2.769 151 V HA 0.903 5.024 4.120 0.002 0.000 0.312 151 V C -0.890 175.158 176.094 -0.077 0.000 1.061 151 V CA -0.713 61.523 62.300 -0.106 0.000 0.931 151 V CB 1.600 33.357 31.823 -0.110 0.000 1.010 151 V HN 1.460 nan 8.190 nan 0.000 0.433 152 A N 5.435 128.162 122.820 -0.156 0.000 2.353 152 A HA 0.733 5.055 4.320 0.002 0.000 0.299 152 A C -1.601 175.889 177.584 -0.158 0.000 1.089 152 A CA -0.513 51.479 52.037 -0.076 0.000 0.736 152 A CB 0.818 19.790 19.000 -0.046 0.000 1.195 152 A HN 0.859 nan 8.150 nan 0.000 0.447 153 W N 1.604 122.912 121.300 0.013 0.000 2.438 153 W HA 0.633 5.294 4.660 0.001 0.000 0.324 153 W C 0.298 176.829 176.519 0.021 0.000 1.119 153 W CA -0.051 57.315 57.345 0.034 0.000 1.221 153 W CB 1.661 31.150 29.460 0.048 0.000 1.253 153 W HN 0.543 nan 8.180 nan 0.000 0.555 154 K N 2.495 123.054 120.400 0.266 0.000 2.613 154 K HA 0.515 4.836 4.320 0.002 0.000 0.248 154 K C -0.758 175.855 176.600 0.022 0.000 0.959 154 K CA -0.708 55.649 56.287 0.117 0.000 0.855 154 K CB 1.599 34.127 32.500 0.046 0.000 1.143 154 K HN 0.446 nan 8.250 nan 0.000 0.437 155 A N 4.140 126.866 122.820 -0.156 0.000 2.527 155 A HA 0.307 4.628 4.320 0.002 0.000 0.313 155 A C -0.014 177.397 177.584 -0.289 0.000 1.410 155 A CA 0.257 51.881 52.037 -0.688 0.000 1.060 155 A CB -0.257 18.131 19.000 -1.019 0.000 1.137 155 A HN 0.924 nan 8.150 nan 0.000 0.542 156 D N 0.990 121.274 120.400 -0.193 0.000 4.074 156 D HA -0.171 4.470 4.640 0.002 0.000 0.156 156 D C 0.730 177.021 176.300 -0.016 0.000 0.970 156 D CA 1.501 55.482 54.000 -0.032 0.000 1.056 156 D CB -1.126 39.710 40.800 0.060 0.000 0.578 156 D HN 0.458 nan 8.370 nan 0.000 0.621 157 S N -0.336 115.366 115.700 0.003 0.000 2.582 157 S HA 0.264 4.735 4.470 0.002 0.000 0.234 157 S C -0.184 174.422 174.600 0.011 0.000 0.961 157 S CA -0.002 58.200 58.200 0.004 0.000 0.953 157 S CB 0.250 63.452 63.200 0.003 0.000 0.800 157 S HN 0.312 nan 8.310 nan 0.000 0.471 158 S N 3.714 119.423 115.700 0.015 0.000 2.438 158 S HA 0.433 4.904 4.470 0.002 0.000 0.316 158 S C -2.577 172.041 174.600 0.029 0.000 1.084 158 S CA -1.191 57.025 58.200 0.026 0.000 1.107 158 S CB 1.251 64.477 63.200 0.044 0.000 0.981 158 S HN 0.117 nan 8.310 nan 0.000 0.466 159 P HA 0.189 nan 4.420 nan 0.000 0.269 159 P C -0.860 176.482 177.300 0.071 0.000 1.217 159 P CA -0.237 62.899 63.100 0.060 0.000 0.783 159 P CB 0.490 32.219 31.700 0.048 0.000 0.898 160 V N 1.636 121.617 119.914 0.112 0.000 2.914 160 V HA 0.395 4.516 4.120 0.002 0.000 0.314 160 V C 0.827 176.973 176.094 0.086 0.000 1.084 160 V CA -0.326 62.031 62.300 0.095 0.000 0.963 160 V CB 2.096 33.989 31.823 0.115 0.000 1.025 160 V HN 0.603 nan 8.190 nan 0.000 0.432 161 K N 1.965 122.391 120.400 0.043 0.000 2.550 161 K HA 0.507 4.828 4.320 0.002 0.000 0.225 161 K C 0.914 177.507 176.600 -0.012 0.000 1.361 161 K CA 0.578 56.881 56.287 0.026 0.000 0.801 161 K CB 0.611 33.124 32.500 0.022 0.000 1.698 161 K HN 0.807 nan 8.250 nan 0.000 0.411 162 A N 0.776 123.588 122.820 -0.014 0.000 2.565 162 A HA 0.346 4.667 4.320 0.002 0.000 0.237 162 A C 0.951 178.492 177.584 -0.073 0.000 1.053 162 A CA 1.129 53.147 52.037 -0.032 0.000 0.755 162 A CB -0.932 18.061 19.000 -0.012 0.000 0.980 162 A HN 0.947 nan 8.150 nan 0.000 0.506 163 G N 0.555 109.301 108.800 -0.091 0.000 2.159 163 G HA2 -0.121 3.840 3.960 0.002 0.000 0.256 163 G HA3 -0.121 3.840 3.960 0.002 0.000 0.256 163 G C 0.087 174.843 174.900 -0.241 0.000 0.977 163 G CA 0.165 45.182 45.100 -0.139 0.000 0.652 163 G HN 1.529 nan 8.290 nan 0.000 0.531 164 V N 0.796 120.573 119.914 -0.229 0.000 2.427 164 V HA 0.747 4.868 4.120 0.002 0.000 0.286 164 V C -0.073 175.845 176.094 -0.292 0.000 1.034 164 V CA -0.699 61.422 62.300 -0.299 0.000 0.893 164 V CB 1.783 33.509 31.823 -0.162 0.000 0.982 164 V HN 0.286 nan 8.190 nan 0.000 0.452 165 E N 1.949 121.858 120.200 -0.485 0.000 2.340 165 E HA 0.623 4.975 4.350 0.002 0.000 0.273 165 E C -1.187 175.172 176.600 -0.401 0.000 0.891 165 E CA -0.546 55.543 56.400 -0.519 0.000 0.757 165 E CB 2.628 31.799 29.700 -0.882 0.000 1.231 165 E HN 0.639 nan 8.360 nan 0.000 0.439 166 T N 1.151 115.621 114.554 -0.139 0.000 3.011 166 T HA 0.261 4.612 4.350 0.002 0.000 0.303 166 T C -0.243 174.503 174.700 0.076 0.000 0.997 166 T CA -0.775 61.337 62.100 0.020 0.000 1.007 166 T CB 1.282 70.187 68.868 0.062 0.000 1.017 166 T HN 0.536 nan 8.240 nan 0.000 0.443 167 T N 1.399 116.039 114.554 0.144 0.000 2.900 167 T HA 0.331 4.682 4.350 0.002 0.000 0.307 167 T C 0.136 174.918 174.700 0.137 0.000 1.065 167 T CA -0.689 61.499 62.100 0.147 0.000 1.105 167 T CB 0.193 69.162 68.868 0.169 0.000 0.979 167 T HN 0.433 nan 8.240 nan 0.000 0.544 168 K N 3.153 123.626 120.400 0.121 0.000 2.412 168 K HA 0.214 4.535 4.320 0.002 0.000 0.284 168 K C -2.343 174.358 176.600 0.168 0.000 1.046 168 K CA -1.247 55.115 56.287 0.125 0.000 0.999 168 K CB -0.187 32.373 32.500 0.101 0.000 0.941 168 K HN 0.459 nan 8.250 nan 0.000 0.474 169 P HA -0.159 nan 4.420 nan 0.000 0.259 169 P C -0.681 176.788 177.300 0.282 0.000 1.155 169 P CA 0.524 63.808 63.100 0.306 0.000 0.759 169 P CB 0.522 32.423 31.700 0.335 0.000 0.753 170 S N 3.069 118.908 115.700 0.231 0.000 2.501 170 S HA 0.333 4.804 4.470 0.002 0.000 0.301 170 S C -0.459 174.141 174.600 -0.001 0.000 1.096 170 S CA -0.910 57.371 58.200 0.136 0.000 1.063 170 S CB 0.622 63.868 63.200 0.077 0.000 1.042 170 S HN 0.223 nan 8.310 nan 0.000 0.494 171 K N 3.668 123.969 120.400 -0.166 0.000 2.312 171 K HA 0.216 4.537 4.320 0.002 0.000 0.287 171 K C 0.049 176.466 176.600 -0.305 0.000 1.062 171 K CA -0.000 55.962 56.287 -0.542 0.000 0.934 171 K CB 0.550 32.687 32.500 -0.604 0.000 1.027 171 K HN 0.787 nan 8.250 nan 0.000 0.478 172 Q N 0.678 120.294 119.800 -0.307 0.000 2.414 172 Q HA 0.031 4.372 4.340 0.002 0.000 0.206 172 Q C 1.413 177.319 176.000 -0.156 0.000 1.058 172 Q CA -0.017 55.680 55.803 -0.176 0.000 1.025 172 Q CB 0.479 29.132 28.738 -0.142 0.000 1.196 172 Q HN 0.765 nan 8.270 nan 0.000 0.586 173 S N 0.108 115.746 115.700 -0.103 0.000 2.436 173 S HA -0.119 4.352 4.470 0.002 0.000 0.228 173 S C 1.082 175.628 174.600 -0.089 0.000 1.014 173 S CA 0.990 59.140 58.200 -0.085 0.000 0.950 173 S CB -0.254 62.912 63.200 -0.057 0.000 0.784 173 S HN 0.730 nan 8.310 nan 0.000 0.504 174 N N 1.445 120.088 118.700 -0.094 0.000 2.370 174 N HA 0.062 4.803 4.740 0.002 0.000 0.198 174 N C -0.120 175.315 175.510 -0.126 0.000 1.156 174 N CA 0.439 53.435 53.050 -0.090 0.000 0.839 174 N CB -0.973 37.472 38.487 -0.069 0.000 0.989 174 N HN 0.376 nan 8.380 nan 0.000 0.468 175 N N -1.366 117.238 118.700 -0.161 0.000 2.900 175 N HA -0.189 4.552 4.740 0.002 0.000 0.240 175 N C -0.863 174.491 175.510 -0.258 0.000 0.953 175 N CA 1.315 54.239 53.050 -0.210 0.000 0.950 175 N CB -0.805 37.576 38.487 -0.178 0.000 1.102 175 N HN 0.513 nan 8.380 nan 0.000 0.593 176 K N -0.817 119.451 120.400 -0.220 0.000 2.240 176 K HA 0.486 4.807 4.320 0.002 0.000 0.237 176 K C -0.461 175.925 176.600 -0.357 0.000 1.027 176 K CA -0.530 55.673 56.287 -0.139 0.000 0.937 176 K CB 0.611 33.079 32.500 -0.053 0.000 1.171 176 K HN -0.035 nan 8.250 nan 0.000 0.479 177 Y N -0.390 119.643 120.300 -0.445 0.000 2.496 177 Y HA 0.587 5.138 4.550 0.001 0.000 0.331 177 Y C -0.085 175.335 175.900 -0.800 0.000 1.140 177 Y CA -0.744 56.952 58.100 -0.673 0.000 1.166 177 Y CB 1.985 39.898 38.460 -0.912 0.000 1.249 177 Y HN 0.591 nan 8.280 nan 0.000 0.479 178 A N 0.747 123.445 122.820 -0.202 0.000 2.572 178 A HA 0.975 5.296 4.320 0.002 0.000 0.295 178 A C -1.515 176.233 177.584 0.274 0.000 1.072 178 A CA -0.161 51.941 52.037 0.108 0.000 0.691 178 A CB 1.413 20.452 19.000 0.066 0.000 1.291 178 A HN 1.135 nan 8.150 nan 0.000 0.404 179 A N 0.299 123.345 122.820 0.377 0.000 2.601 179 A HA 0.904 5.225 4.320 0.002 0.000 0.291 179 A C -0.531 177.196 177.584 0.238 0.000 1.075 179 A CA 0.154 52.367 52.037 0.294 0.000 0.671 179 A CB 0.998 20.205 19.000 0.345 0.000 1.277 179 A HN 2.294 nan 8.150 nan 0.000 0.417 180 S N -0.243 115.586 115.700 0.215 0.000 2.548 180 S HA 0.809 5.280 4.470 0.002 0.000 0.286 180 S C -0.590 174.175 174.600 0.274 0.000 1.098 180 S CA -0.362 57.975 58.200 0.229 0.000 0.930 180 S CB 1.680 65.001 63.200 0.202 0.000 1.070 180 S HN 1.770 nan 8.310 nan 0.000 0.480 181 S N 1.764 117.650 115.700 0.310 0.000 2.552 181 S HA 0.674 5.145 4.470 0.002 0.000 0.314 181 S C -1.194 173.693 174.600 0.478 0.000 1.099 181 S CA -0.739 57.666 58.200 0.342 0.000 1.070 181 S CB -0.034 63.406 63.200 0.400 0.000 0.998 181 S HN 0.752 nan 8.310 nan 0.000 0.474 182 Y N 3.167 123.565 120.300 0.163 0.000 2.409 182 Y HA 0.806 5.357 4.550 0.001 0.000 0.339 182 Y C -0.881 174.849 175.900 -0.283 0.000 1.033 182 Y CA -1.773 56.323 58.100 -0.005 0.000 1.094 182 Y CB 0.833 39.267 38.460 -0.043 0.000 1.210 182 Y HN 0.451 nan 8.280 nan 0.000 0.456 183 L N 3.188 124.108 121.223 -0.505 0.000 2.276 183 L HA 0.576 4.917 4.340 0.002 0.000 0.286 183 L C -0.817 175.837 176.870 -0.362 0.000 1.024 183 L CA -0.247 54.160 54.840 -0.723 0.000 0.826 183 L CB 1.065 42.324 42.059 -1.333 0.000 1.211 183 L HN 0.748 nan 8.230 nan 0.000 0.422 184 S N 6.378 121.953 115.700 -0.208 0.000 2.452 184 S HA 0.762 5.233 4.470 0.002 0.000 0.284 184 S C -0.520 174.002 174.600 -0.130 0.000 1.171 184 S CA -0.452 57.678 58.200 -0.117 0.000 1.064 184 S CB 0.401 63.587 63.200 -0.023 0.000 0.967 184 S HN 0.616 nan 8.310 nan 0.000 0.484 185 L N 0.987 122.133 121.223 -0.129 0.000 2.469 185 L HA 0.797 5.138 4.340 0.002 0.000 0.256 185 L C 0.042 176.895 176.870 -0.029 0.000 1.006 185 L CA -1.024 53.777 54.840 -0.065 0.000 0.832 185 L CB 1.302 43.331 42.059 -0.051 0.000 1.421 185 L HN 0.494 nan 8.230 nan 0.000 0.410 186 T N -1.949 112.620 114.554 0.025 0.000 2.918 186 T HA 0.390 4.741 4.350 0.002 0.000 0.302 186 T C -1.855 172.904 174.700 0.099 0.000 1.045 186 T CA -1.035 61.092 62.100 0.045 0.000 1.114 186 T CB 0.813 69.714 68.868 0.055 0.000 0.965 186 T HN 0.652 nan 8.240 nan 0.000 0.540 187 P HA -0.153 nan 4.420 nan 0.000 0.217 187 P C 1.281 178.719 177.300 0.230 0.000 1.151 187 P CA 1.202 64.412 63.100 0.183 0.000 0.849 187 P CB 0.076 31.849 31.700 0.122 0.000 0.787 188 E N -0.256 120.034 120.200 0.151 0.000 2.012 188 E HA -0.229 4.122 4.350 0.002 0.000 0.197 188 E C 2.155 178.861 176.600 0.177 0.000 1.007 188 E CA 1.438 57.916 56.400 0.129 0.000 0.816 188 E CB -1.132 28.624 29.700 0.093 0.000 0.762 188 E HN 0.365 nan 8.360 nan 0.000 0.451 189 Q N -0.441 119.482 119.800 0.205 0.000 2.152 189 Q HA -0.197 4.144 4.340 0.002 0.000 0.206 189 Q C 1.988 178.255 176.000 0.445 0.000 0.985 189 Q CA 1.459 57.439 55.803 0.295 0.000 0.863 189 Q CB -0.408 28.475 28.738 0.242 0.000 0.904 189 Q HN 0.526 nan 8.270 nan 0.000 0.422 190 W N 1.435 122.813 121.300 0.131 0.000 2.358 190 W HA -0.245 4.417 4.660 0.002 0.000 0.303 190 W C 1.360 177.996 176.519 0.196 0.000 1.208 190 W CA 1.082 58.471 57.345 0.073 0.000 1.274 190 W CB 0.127 29.560 29.460 -0.044 0.000 1.138 190 W HN 0.021 nan 8.180 nan 0.000 0.515 191 K N 0.880 121.279 120.400 -0.002 0.000 2.031 191 K HA -0.094 4.227 4.320 0.002 0.000 0.205 191 K C 2.196 178.769 176.600 -0.044 0.000 1.049 191 K CA 2.009 58.205 56.287 -0.153 0.000 0.939 191 K CB -0.986 31.491 32.500 -0.038 0.000 0.717 191 K HN -0.076 nan 8.250 nan 0.000 0.438 192 S N 0.189 115.931 115.700 0.071 0.000 2.432 192 S HA -0.192 4.279 4.470 0.002 0.000 0.243 192 S C 0.452 174.992 174.600 -0.101 0.000 1.069 192 S CA 1.487 59.701 58.200 0.023 0.000 1.047 192 S CB -0.554 62.703 63.200 0.094 0.000 0.854 192 S HN 0.373 nan 8.310 nan 0.000 0.474 193 H N -1.369 117.694 119.070 -0.012 0.000 2.630 193 H HA 0.519 5.076 4.556 0.002 0.000 0.343 193 H C 1.169 176.434 175.328 -0.104 0.000 1.232 193 H CA -0.745 55.261 56.048 -0.071 0.000 1.294 193 H CB 0.675 30.334 29.762 -0.170 0.000 1.746 193 H HN -0.138 nan 8.280 nan 0.000 0.593 194 R N -0.059 120.457 120.500 0.027 0.000 2.282 194 R HA 0.167 4.509 4.340 0.002 0.000 0.195 194 R C -0.415 175.890 176.300 0.008 0.000 0.909 194 R CA 0.492 56.577 56.100 -0.025 0.000 1.039 194 R CB 0.528 30.812 30.300 -0.027 0.000 1.015 194 R HN 0.656 nan 8.270 nan 0.000 0.513 195 S N -1.491 114.240 115.700 0.051 0.000 2.578 195 S HA 0.410 4.881 4.470 0.002 0.000 0.272 195 S C -1.747 172.900 174.600 0.078 0.000 1.145 195 S CA -0.915 57.369 58.200 0.141 0.000 0.835 195 S CB 1.085 64.341 63.200 0.095 0.000 1.104 195 S HN 0.036 nan 8.310 nan 0.000 0.458 196 Y N 0.417 120.841 120.300 0.207 0.000 2.477 196 Y HA 0.752 5.303 4.550 0.002 0.000 0.347 196 Y C 0.051 176.082 175.900 0.219 0.000 0.981 196 Y CA -0.514 57.743 58.100 0.260 0.000 1.033 196 Y CB 2.796 41.503 38.460 0.412 0.000 1.245 196 Y HN 0.863 nan 8.280 nan 0.000 0.455 197 S N 1.076 116.946 115.700 0.284 0.000 2.526 197 S HA 0.482 4.953 4.470 0.002 0.000 0.293 197 S C -1.372 173.141 174.600 -0.145 0.000 1.092 197 S CA -0.717 57.531 58.200 0.079 0.000 0.980 197 S CB 1.710 64.923 63.200 0.022 0.000 1.048 197 S HN 0.757 nan 8.310 nan 0.000 0.483 198 c N 3.332 121.711 118.600 -0.367 0.000 2.281 198 c HA 0.534 5.105 4.570 0.002 0.000 0.325 198 c C -0.566 173.276 174.090 -0.414 0.000 1.282 198 c CA -0.299 55.568 56.329 -0.771 0.000 1.640 198 c CB -0.326 41.702 42.510 -0.802 0.000 2.288 198 c HN 0.893 nan 8.230 nan 0.000 0.507 199 Q N 4.960 124.533 119.800 -0.378 0.000 2.413 199 Q HA 0.430 4.771 4.340 0.002 0.000 0.258 199 Q C -0.825 175.055 176.000 -0.201 0.000 1.037 199 Q CA -0.377 55.297 55.803 -0.216 0.000 0.764 199 Q CB 1.796 30.448 28.738 -0.145 0.000 1.217 199 Q HN 0.645 nan 8.270 nan 0.000 0.490 200 V N 2.326 122.133 119.914 -0.179 0.000 2.465 200 V HA 0.297 4.418 4.120 0.002 0.000 0.279 200 V C 0.233 176.260 176.094 -0.111 0.000 1.045 200 V CA -0.180 62.021 62.300 -0.164 0.000 0.938 200 V CB 1.621 33.333 31.823 -0.186 0.000 0.986 200 V HN 0.655 nan 8.190 nan 0.000 0.467 201 T N 5.002 119.499 114.554 -0.096 0.000 2.770 201 T HA 0.415 4.766 4.350 0.002 0.000 0.283 201 T C -0.670 174.020 174.700 -0.018 0.000 0.988 201 T CA -0.219 61.849 62.100 -0.053 0.000 0.957 201 T CB 0.155 68.990 68.868 -0.054 0.000 0.930 201 T HN 0.763 nan 8.240 nan 0.000 0.443 202 H N 2.971 121.975 119.070 -0.109 0.000 2.782 202 H HA 0.158 4.715 4.556 0.002 0.000 0.347 202 H C -0.545 174.753 175.328 -0.050 0.000 1.038 202 H CA -0.468 55.521 56.048 -0.099 0.000 1.255 202 H CB 1.100 30.792 29.762 -0.117 0.000 1.623 202 H HN 0.598 nan 8.280 nan 0.000 0.525 203 E N 3.584 123.482 120.200 -0.503 0.000 2.183 203 E HA -0.246 4.105 4.350 0.002 0.000 0.196 203 E C 1.085 177.600 176.600 -0.142 0.000 1.364 203 E CA 1.274 57.468 56.400 -0.343 0.000 0.700 203 E CB -1.646 27.826 29.700 -0.380 0.000 1.106 203 E HN 1.129 nan 8.360 nan 0.000 0.347 204 G N -0.735 108.002 108.800 -0.105 0.000 2.550 204 G HA2 -0.378 3.583 3.960 0.002 0.000 0.233 204 G HA3 -0.378 3.583 3.960 0.002 0.000 0.233 204 G C 0.454 175.333 174.900 -0.036 0.000 1.170 204 G CA 0.422 45.487 45.100 -0.059 0.000 0.693 204 G HN 0.505 nan 8.290 nan 0.000 0.512 205 S N 0.709 116.397 115.700 -0.020 0.000 2.523 205 S HA 0.547 5.018 4.470 0.002 0.000 0.275 205 S C 0.172 174.770 174.600 -0.005 0.000 1.281 205 S CA 0.718 58.917 58.200 -0.002 0.000 1.050 205 S CB 1.757 64.970 63.200 0.022 0.000 0.937 205 S HN 0.783 nan 8.310 nan 0.000 0.492 206 T N 3.146 117.690 114.554 -0.018 0.000 3.053 206 T HA 0.397 4.748 4.350 0.002 0.000 0.363 206 T C -0.105 174.571 174.700 -0.040 0.000 1.239 206 T CA -0.771 61.309 62.100 -0.034 0.000 1.071 206 T CB -0.530 68.313 68.868 -0.041 0.000 1.089 206 T HN 0.511 nan 8.240 nan 0.000 0.527 207 V N 2.769 122.656 119.914 -0.045 0.000 2.775 207 V HA 0.657 4.778 4.120 0.002 0.000 0.299 207 V C -0.046 176.002 176.094 -0.076 0.000 1.062 207 V CA -0.564 61.705 62.300 -0.050 0.000 1.063 207 V CB 1.317 33.113 31.823 -0.045 0.000 0.994 207 V HN 0.900 nan 8.190 nan 0.000 0.483 208 E N 2.811 122.971 120.200 -0.067 0.000 2.256 208 E HA 0.523 4.874 4.350 0.002 0.000 0.268 208 E C -1.367 175.193 176.600 -0.068 0.000 0.877 208 E CA -0.976 55.374 56.400 -0.083 0.000 0.757 208 E CB 1.819 31.478 29.700 -0.068 0.000 1.183 208 E HN 0.754 nan 8.360 nan 0.000 0.418 209 K N 1.862 122.211 120.400 -0.085 0.000 2.318 209 K HA 0.474 4.795 4.320 0.002 0.000 0.249 209 K C -0.797 175.786 176.600 -0.029 0.000 0.942 209 K CA -0.730 55.524 56.287 -0.055 0.000 0.808 209 K CB 2.022 34.482 32.500 -0.066 0.000 1.189 209 K HN 0.611 nan 8.250 nan 0.000 0.428 210 T N -0.435 114.129 114.554 0.017 0.000 2.912 210 T HA 0.638 4.989 4.350 0.002 0.000 0.299 210 T C -1.099 173.669 174.700 0.114 0.000 1.052 210 T CA -0.658 61.488 62.100 0.077 0.000 0.996 210 T CB 1.046 69.952 68.868 0.063 0.000 1.070 210 T HN 0.341 nan 8.240 nan 0.000 0.465 211 V N 1.128 121.168 119.914 0.210 0.000 2.914 211 V HA 1.056 5.177 4.120 0.002 0.000 0.314 211 V C -0.434 175.848 176.094 0.314 0.000 1.084 211 V CA -1.058 61.390 62.300 0.247 0.000 0.963 211 V CB 1.309 33.308 31.823 0.292 0.000 1.025 211 V HN 1.311 nan 8.190 nan 0.000 0.432 212 A N 3.198 126.172 122.820 0.255 0.000 2.371 212 A HA 0.968 5.289 4.320 0.002 0.000 0.311 212 A C -3.003 174.634 177.584 0.088 0.000 1.068 212 A CA -1.931 50.192 52.037 0.143 0.000 0.744 212 A CB 1.575 20.617 19.000 0.070 0.000 1.239 212 A HN 0.785 nan 8.150 nan 0.000 0.435 213 P HA 0.377 nan 4.420 nan 0.000 0.271 213 P C -0.133 177.128 177.300 -0.065 0.000 1.233 213 P CA 0.586 63.485 63.100 -0.334 0.000 0.764 213 P CB 0.981 32.086 31.700 -0.992 0.000 0.825 214 T N 0.000 114.603 114.554 0.081 0.000 3.816 214 T HA 0.000 4.351 4.350 0.002 0.000 0.228 214 T CA 0.000 62.134 62.100 0.057 0.000 1.349 214 T CB 0.000 68.896 68.868 0.047 0.000 0.612 214 T HN 0.000 nan 8.240 nan 0.000 0.658