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 2hzb_1_D DATA FIRST_RESID 2 DATA SEQUENCE KKKNVVVFGG GTGLSVLLRG LKTFPVSITA IVTVADDGGS SGRLRKELDI DATA SEQUENCE PPPGDVRNVL VALSEVEPLL EQLFQHRFEN GNGLSGHSLG NLLLAGXTSI DATA SEQUENCE TGDFARGISE XSKVLNVRGK VLPASNRSII LHGEXEDGTI VTGESSIPKA DATA SEQUENCE GKKIKRVFLT PKDTKPLREG LEAIRKADVI VIGPGSLYTS VLPNLLVPGI DATA SEQUENCE cEAIKQSTAR KVYICNVXTQ NGETDGYTAS DHLQAIXDHc GVGIVDDILV DATA SEQUENCE HGEPISDTVK AKYAKEKAEP VIVDEHKLKA LGVGTISDYF VLEQDDVLRH DATA SEQUENCE NASKVSEAIL E 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.611 176.600 0.018 0.000 0.988 2 K CA 0.000 56.294 56.287 0.012 0.000 0.838 2 K CB 0.000 32.507 32.500 0.011 0.000 1.064 3 K N 3.352 123.762 120.400 0.016 0.000 2.258 3 K HA 0.181 4.501 4.320 -0.000 0.000 0.284 3 K C -0.477 176.132 176.600 0.016 0.000 1.051 3 K CA -0.491 55.809 56.287 0.021 0.000 0.923 3 K CB 1.327 33.837 32.500 0.016 0.000 1.046 3 K HN 0.322 nan 8.250 nan 0.000 0.474 4 K N 2.671 123.083 120.400 0.021 0.000 2.276 4 K HA 0.072 4.392 4.320 -0.000 0.000 0.283 4 K C -0.469 176.133 176.600 0.003 0.000 1.044 4 K CA -0.232 56.063 56.287 0.012 0.000 0.944 4 K CB 0.520 33.029 32.500 0.015 0.000 1.012 4 K HN 0.536 nan 8.250 nan 0.000 0.472 5 N N 2.382 121.081 118.700 -0.003 0.000 2.452 5 N HA 0.079 4.819 4.740 -0.000 0.000 0.266 5 N C -1.210 174.289 175.510 -0.019 0.000 1.175 5 N CA -0.390 52.653 53.050 -0.012 0.000 0.945 5 N CB 0.983 39.464 38.487 -0.011 0.000 1.063 5 N HN 0.111 nan 8.380 nan 0.000 0.472 6 V N 3.163 123.058 119.914 -0.032 0.000 2.531 6 V HA 0.337 4.457 4.120 -0.000 0.000 0.301 6 V C -0.037 176.015 176.094 -0.070 0.000 1.034 6 V CA -0.799 61.474 62.300 -0.045 0.000 0.865 6 V CB 1.922 33.713 31.823 -0.053 0.000 0.995 6 V HN 0.258 nan 8.190 nan 0.000 0.424 7 V N 5.320 125.188 119.914 -0.077 0.000 2.459 7 V HA 0.548 4.668 4.120 -0.000 0.000 0.295 7 V C -0.298 175.693 176.094 -0.171 0.000 1.029 7 V CA -0.545 61.663 62.300 -0.154 0.000 0.874 7 V CB 2.004 33.728 31.823 -0.164 0.000 0.985 7 V HN 0.627 nan 8.190 nan 0.000 0.438 8 V N 5.200 124.967 119.914 -0.245 0.000 2.448 8 V HA 0.481 4.601 4.120 -0.000 0.000 0.295 8 V C -0.794 175.148 176.094 -0.254 0.000 1.025 8 V CA -0.421 61.779 62.300 -0.167 0.000 0.859 8 V CB 1.590 33.350 31.823 -0.106 0.000 0.988 8 V HN 0.712 nan 8.190 nan 0.000 0.431 9 F N 3.808 123.753 119.950 -0.009 0.000 2.334 9 F HA 0.699 5.226 4.527 -0.000 0.000 0.343 9 F C 0.943 176.746 175.800 0.005 0.000 1.136 9 F CA -0.221 57.781 58.000 0.002 0.000 1.237 9 F CB 1.134 40.137 39.000 0.006 0.000 1.525 9 F HN 0.626 nan 8.300 nan 0.000 0.528 10 G N 0.036 108.911 108.800 0.126 0.000 3.122 10 G HA2 0.800 4.760 3.960 -0.000 0.000 0.180 10 G HA3 0.800 4.760 3.960 -0.000 0.000 0.180 10 G C -0.513 174.434 174.900 0.079 0.000 1.279 10 G CA -0.632 44.520 45.100 0.087 0.000 0.987 10 G HN 0.706 nan 8.290 nan 0.000 0.589 11 G N -2.949 105.884 108.800 0.055 0.000 2.377 11 G HA2 0.676 4.636 3.960 -0.000 0.000 0.297 11 G HA3 0.676 4.636 3.960 -0.000 0.000 0.297 11 G C 0.049 174.976 174.900 0.045 0.000 1.547 11 G CA 0.735 45.867 45.100 0.054 0.000 0.833 11 G HN 2.257 nan 8.290 nan 0.000 0.583 12 G N -0.667 108.160 108.800 0.045 0.000 2.698 12 G HA2 0.116 4.076 3.960 -0.000 0.000 0.233 12 G HA3 0.116 4.076 3.960 -0.000 0.000 0.233 12 G C 1.224 176.147 174.900 0.040 0.000 1.352 12 G CA 0.890 46.015 45.100 0.042 0.000 0.879 12 G HN 2.120 nan 8.290 nan 0.000 0.567 13 T N -0.067 114.510 114.554 0.040 0.000 2.867 13 T HA 0.052 4.402 4.350 -0.000 0.000 0.268 13 T C 2.640 177.364 174.700 0.040 0.000 1.057 13 T CA 2.596 64.719 62.100 0.039 0.000 1.136 13 T CB -0.977 67.914 68.868 0.039 0.000 0.874 13 T HN 1.789 nan 8.240 nan 0.000 0.466 14 G N 1.594 110.421 108.800 0.044 0.000 2.476 14 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 14 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 14 G C 1.485 176.405 174.900 0.033 0.000 1.164 14 G CA 1.215 46.349 45.100 0.056 0.000 0.768 14 G HN 0.534 nan 8.290 nan 0.000 0.560 15 L N 1.130 122.365 121.223 0.021 0.000 2.083 15 L HA 0.013 4.353 4.340 -0.000 0.000 0.209 15 L C 2.850 179.720 176.870 0.000 0.000 1.083 15 L CA 2.429 57.270 54.840 0.002 0.000 0.752 15 L CB -0.660 41.405 42.059 0.011 0.000 0.899 15 L HN 0.171 nan 8.230 nan 0.000 0.433 16 S N -1.114 114.595 115.700 0.015 0.000 2.382 16 S HA -0.139 4.331 4.470 -0.000 0.000 0.228 16 S C 1.968 176.577 174.600 0.016 0.000 1.027 16 S CA 1.347 59.557 58.200 0.016 0.000 0.991 16 S CB -0.437 62.779 63.200 0.026 0.000 0.823 16 S HN 0.357 nan 8.310 nan 0.000 0.469 17 V N 1.868 121.797 119.914 0.025 0.000 2.358 17 V HA -0.125 3.995 4.120 -0.000 0.000 0.246 17 V C 2.232 178.340 176.094 0.022 0.000 1.047 17 V CA 1.530 63.850 62.300 0.033 0.000 1.035 17 V CB -0.648 31.206 31.823 0.052 0.000 0.658 17 V HN 0.374 nan 8.190 nan 0.000 0.452 18 L N -0.413 120.809 121.223 -0.002 0.000 1.988 18 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 18 L C 2.224 179.071 176.870 -0.038 0.000 1.071 18 L CA 1.886 56.702 54.840 -0.040 0.000 0.744 18 L CB -0.825 41.177 42.059 -0.095 0.000 0.893 18 L HN 0.134 nan 8.230 nan 0.000 0.433 19 L N 0.211 121.414 121.223 -0.033 0.000 2.021 19 L HA -0.257 4.083 4.340 -0.000 0.000 0.215 19 L C 2.855 179.722 176.870 -0.004 0.000 1.074 19 L CA 2.127 56.950 54.840 -0.028 0.000 0.760 19 L CB -1.099 40.944 42.059 -0.026 0.000 0.889 19 L HN 0.418 nan 8.230 nan 0.000 0.433 20 R N -1.077 119.428 120.500 0.009 0.000 2.152 20 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 20 R C 2.023 178.355 176.300 0.052 0.000 1.117 20 R CA 1.280 57.395 56.100 0.025 0.000 0.981 20 R CB -0.303 30.012 30.300 0.025 0.000 0.870 20 R HN 0.481 nan 8.270 nan 0.000 0.451 21 G N 0.016 108.850 108.800 0.058 0.000 2.576 21 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.210 21 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.210 21 G C 1.328 176.321 174.900 0.155 0.000 1.143 21 G CA -0.259 44.914 45.100 0.121 0.000 0.819 21 G HN 0.201 nan 8.290 nan 0.000 0.534 22 L N 1.213 122.439 121.223 0.005 0.000 2.042 22 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 22 L C 3.113 180.040 176.870 0.095 0.000 1.076 22 L CA 2.122 56.909 54.840 -0.089 0.000 0.749 22 L CB -0.213 41.770 42.059 -0.127 0.000 0.893 22 L HN 0.397 nan 8.230 nan 0.000 0.432 23 K N -0.718 119.735 120.400 0.088 0.000 2.211 23 K HA -0.184 4.136 4.320 -0.000 0.000 0.204 23 K C 1.497 178.181 176.600 0.140 0.000 1.047 23 K CA 1.854 58.194 56.287 0.089 0.000 0.935 23 K CB -0.782 31.742 32.500 0.040 0.000 0.728 23 K HN 0.401 nan 8.250 nan 0.000 0.452 24 T N -1.814 112.867 114.554 0.213 0.000 3.160 24 T HA 0.097 4.447 4.350 -0.000 0.000 0.257 24 T C 0.393 175.139 174.700 0.078 0.000 1.147 24 T CA -0.235 61.937 62.100 0.121 0.000 1.064 24 T CB -0.453 68.449 68.868 0.056 0.000 0.949 24 T HN 0.136 nan 8.240 nan 0.000 0.526 25 F N 2.110 122.057 119.950 -0.005 0.000 2.410 25 F HA 0.443 4.970 4.527 0.000 0.000 0.324 25 F C -1.773 174.024 175.800 -0.006 0.000 1.093 25 F CA -3.030 54.969 58.000 -0.003 0.000 1.028 25 F CB 0.910 39.910 39.000 -0.000 0.000 1.309 25 F HN -0.168 nan 8.300 nan 0.000 0.499 26 P HA 0.093 nan 4.420 nan 0.000 0.230 26 P C -1.057 176.300 177.300 0.094 0.000 1.791 26 P CA 0.295 63.452 63.100 0.095 0.000 1.020 26 P CB -0.215 31.524 31.700 0.066 0.000 1.977 27 V N -1.790 118.177 119.914 0.089 0.000 3.040 27 V HA 0.692 4.812 4.120 -0.000 0.000 0.312 27 V C -0.495 175.614 176.094 0.024 0.000 1.115 27 V CA -1.082 61.247 62.300 0.048 0.000 0.998 27 V CB 2.166 34.010 31.823 0.035 0.000 1.042 27 V HN 0.071 nan 8.190 nan 0.000 0.433 28 S N 2.980 118.682 115.700 0.004 0.000 2.516 28 S HA 0.606 5.076 4.470 -0.000 0.000 0.268 28 S C -0.320 174.265 174.600 -0.025 0.000 1.251 28 S CA -0.585 57.610 58.200 -0.008 0.000 1.153 28 S CB -0.484 62.710 63.200 -0.009 0.000 1.009 28 S HN 0.638 nan 8.310 nan 0.000 0.479 29 I N 3.282 123.834 120.570 -0.031 0.000 2.634 29 I HA 0.227 4.397 4.170 -0.000 0.000 0.284 29 I C 0.379 176.456 176.117 -0.066 0.000 1.124 29 I CA 0.116 61.386 61.300 -0.051 0.000 1.417 29 I CB 1.214 39.184 38.000 -0.050 0.000 1.396 29 I HN 0.359 nan 8.210 nan 0.000 0.571 30 T N 5.198 119.697 114.554 -0.092 0.000 3.050 30 T HA 0.540 4.890 4.350 -0.000 0.000 0.310 30 T C -0.613 173.989 174.700 -0.164 0.000 0.978 30 T CA -0.483 61.548 62.100 -0.115 0.000 1.013 30 T CB 1.325 70.123 68.868 -0.117 0.000 1.000 30 T HN 0.681 nan 8.240 nan 0.000 0.447 31 A N 4.415 127.145 122.820 -0.151 0.000 2.287 31 A HA 0.806 5.126 4.320 -0.000 0.000 0.317 31 A C -0.255 177.220 177.584 -0.182 0.000 1.220 31 A CA -0.678 51.255 52.037 -0.174 0.000 0.835 31 A CB 0.314 19.247 19.000 -0.110 0.000 1.180 31 A HN 0.869 nan 8.150 nan 0.000 0.500 32 I N 3.471 123.876 120.570 -0.275 0.000 2.304 32 I HA 0.297 4.467 4.170 -0.000 0.000 0.291 32 I C -0.483 175.605 176.117 -0.049 0.000 1.018 32 I CA -0.658 60.529 61.300 -0.188 0.000 1.260 32 I CB 1.407 39.221 38.000 -0.310 0.000 1.390 32 I HN 0.282 nan 8.210 nan 0.000 0.475 33 V N 4.492 124.414 119.914 0.013 0.000 2.481 33 V HA 0.217 4.337 4.120 -0.000 0.000 0.286 33 V C 0.663 176.826 176.094 0.114 0.000 1.042 33 V CA -0.605 61.734 62.300 0.065 0.000 0.928 33 V CB 1.545 33.406 31.823 0.065 0.000 0.986 33 V HN 0.789 nan 8.190 nan 0.000 0.462 34 T N 3.002 117.624 114.554 0.115 0.000 2.932 34 T HA 0.209 4.559 4.350 -0.000 0.000 0.312 34 T C 0.343 175.110 174.700 0.111 0.000 1.071 34 T CA 0.355 62.521 62.100 0.110 0.000 1.128 34 T CB 0.775 69.694 68.868 0.085 0.000 0.984 34 T HN 1.054 nan 8.240 nan 0.000 0.549 35 V N 2.027 121.998 119.914 0.095 0.000 2.838 35 V HA 0.744 4.864 4.120 -0.000 0.000 0.363 35 V C 0.869 176.972 176.094 0.015 0.000 1.324 35 V CA 0.038 62.380 62.300 0.070 0.000 1.220 35 V CB -0.176 31.701 31.823 0.091 0.000 1.328 35 V HN 0.892 nan 8.190 nan 0.000 0.595 36 A N -0.481 122.347 122.820 0.013 0.000 2.470 36 A HA 0.455 4.775 4.320 -0.000 0.000 0.251 36 A C 0.270 177.834 177.584 -0.034 0.000 1.245 36 A CA -0.127 51.897 52.037 -0.020 0.000 0.932 36 A CB -0.196 18.791 19.000 -0.021 0.000 1.037 36 A HN 0.561 nan 8.150 nan 0.000 0.522 37 D N 1.216 121.607 120.400 -0.016 0.000 2.341 37 D HA 0.346 4.986 4.640 -0.000 0.000 0.245 37 D C 0.271 176.552 176.300 -0.031 0.000 1.106 37 D CA 0.498 54.488 54.000 -0.017 0.000 0.905 37 D CB 0.973 41.775 40.800 0.005 0.000 1.202 37 D HN 0.378 nan 8.370 nan 0.000 0.426 38 D N 0.103 120.483 120.400 -0.033 0.000 2.602 38 D HA 0.155 4.795 4.640 -0.000 0.000 0.265 38 D C 0.340 176.623 176.300 -0.027 0.000 1.454 38 D CA -0.522 53.456 54.000 -0.036 0.000 0.795 38 D CB -0.238 40.531 40.800 -0.052 0.000 1.140 38 D HN 0.337 nan 8.370 nan 0.000 0.486 39 G N -0.691 108.097 108.800 -0.019 0.000 2.461 39 G HA2 0.570 4.530 3.960 -0.000 0.000 0.329 39 G HA3 0.570 4.530 3.960 -0.000 0.000 0.329 39 G C 0.807 175.698 174.900 -0.014 0.000 1.170 39 G CA 0.071 45.160 45.100 -0.018 0.000 0.935 39 G HN 0.436 nan 8.290 nan 0.000 0.492 40 G N 0.166 108.952 108.800 -0.024 0.000 2.627 40 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.312 40 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.312 40 G C 1.728 176.604 174.900 -0.040 0.000 1.299 40 G CA 1.379 46.459 45.100 -0.035 0.000 0.989 40 G HN 1.668 nan 8.290 nan 0.000 0.547 41 S N -0.642 115.041 115.700 -0.028 0.000 2.353 41 S HA -0.142 4.328 4.470 -0.000 0.000 0.222 41 S C 2.695 177.365 174.600 0.116 0.000 1.035 41 S CA 2.501 60.716 58.200 0.025 0.000 1.025 41 S CB -0.645 62.625 63.200 0.117 0.000 0.902 41 S HN 0.995 nan 8.310 nan 0.000 0.440 42 S N 0.769 116.514 115.700 0.075 0.000 2.359 42 S HA -0.034 4.436 4.470 -0.000 0.000 0.224 42 S C 2.100 176.717 174.600 0.027 0.000 1.035 42 S CA 1.201 59.433 58.200 0.053 0.000 1.018 42 S CB -1.303 61.917 63.200 0.034 0.000 0.876 42 S HN 0.736 nan 8.310 nan 0.000 0.448 43 G N 1.759 110.565 108.800 0.011 0.000 2.476 43 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 43 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 43 G C 1.498 176.402 174.900 0.007 0.000 1.164 43 G CA 0.836 45.933 45.100 -0.005 0.000 0.768 43 G HN 0.415 nan 8.290 nan 0.000 0.560 44 R N -0.385 120.132 120.500 0.028 0.000 2.075 44 R HA 0.135 4.475 4.340 -0.000 0.000 0.232 44 R C 2.667 179.019 176.300 0.085 0.000 1.126 44 R CA 0.813 56.945 56.100 0.052 0.000 0.963 44 R CB -0.400 29.931 30.300 0.051 0.000 0.858 44 R HN 0.323 nan 8.270 nan 0.000 0.435 45 L N 0.788 122.080 121.223 0.115 0.000 2.093 45 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 45 L C 2.661 179.525 176.870 -0.009 0.000 1.085 45 L CA 1.406 56.277 54.840 0.051 0.000 0.755 45 L CB -0.392 41.686 42.059 0.031 0.000 0.904 45 L HN 0.268 nan 8.230 nan 0.000 0.435 46 R N 0.376 120.862 120.500 -0.024 0.000 2.090 46 R HA -0.176 4.164 4.340 -0.000 0.000 0.228 46 R C 2.155 178.432 176.300 -0.038 0.000 1.110 46 R CA 1.228 57.294 56.100 -0.056 0.000 0.973 46 R CB -0.408 29.846 30.300 -0.077 0.000 0.869 46 R HN 0.233 nan 8.270 nan 0.000 0.440 47 K N 1.741 122.129 120.400 -0.020 0.000 2.025 47 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 47 K C 1.826 178.420 176.600 -0.011 0.000 1.049 47 K CA 1.850 58.128 56.287 -0.015 0.000 0.933 47 K CB 0.087 32.581 32.500 -0.009 0.000 0.714 47 K HN 0.514 nan 8.250 nan 0.000 0.438 48 E N -0.344 119.854 120.200 -0.003 0.000 2.447 48 E HA -0.062 4.288 4.350 -0.000 0.000 0.195 48 E C 1.133 177.726 176.600 -0.013 0.000 1.028 48 E CA 0.245 56.643 56.400 -0.003 0.000 0.876 48 E CB 0.312 30.016 29.700 0.008 0.000 0.885 48 E HN 0.170 nan 8.360 nan 0.000 0.500 49 L N 0.982 122.193 121.223 -0.021 0.000 2.766 49 L HA 0.194 4.534 4.340 -0.000 0.000 0.242 49 L C -0.409 176.442 176.870 -0.033 0.000 1.136 49 L CA 0.237 55.060 54.840 -0.029 0.000 0.933 49 L CB -0.000 42.036 42.059 -0.039 0.000 1.241 49 L HN -0.048 nan 8.230 nan 0.000 0.522 50 D N 0.781 121.160 120.400 -0.035 0.000 2.705 50 D HA -0.203 4.437 4.640 -0.000 0.000 0.240 50 D C -0.242 176.022 176.300 -0.059 0.000 1.137 50 D CA 1.058 55.034 54.000 -0.039 0.000 0.677 50 D CB -0.633 40.153 40.800 -0.024 0.000 1.049 50 D HN 0.467 nan 8.370 nan 0.000 0.427 51 I N -5.126 115.386 120.570 -0.096 0.000 3.074 51 I HA 0.764 4.934 4.170 -0.000 0.000 0.310 51 I C -2.671 173.283 176.117 -0.271 0.000 1.153 51 I CA -2.720 58.482 61.300 -0.164 0.000 0.993 51 I CB 2.430 40.342 38.000 -0.147 0.000 1.237 51 I HN -0.335 nan 8.210 nan 0.000 0.443 52 P HA 0.212 nan 4.420 nan 0.000 0.269 52 P C -2.562 174.417 177.300 -0.536 0.000 1.215 52 P CA -0.981 61.776 63.100 -0.571 0.000 0.780 52 P CB -0.124 31.022 31.700 -0.923 0.000 0.898 53 P HA 0.037 nan 4.420 nan 0.000 0.266 53 P C -2.027 175.243 177.300 -0.049 0.000 1.215 53 P CA -1.094 61.931 63.100 -0.125 0.000 0.763 53 P CB 0.204 31.873 31.700 -0.053 0.000 0.806 54 P HA -0.039 nan 4.420 nan 0.000 0.239 54 P C 1.653 179.062 177.300 0.183 0.000 1.188 54 P CA 0.689 63.914 63.100 0.209 0.000 0.794 54 P CB -0.136 31.681 31.700 0.196 0.000 0.937 55 G N 1.570 110.441 108.800 0.118 0.000 2.681 55 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.220 55 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.220 55 G C 1.451 176.418 174.900 0.113 0.000 1.210 55 G CA 1.261 46.423 45.100 0.104 0.000 0.783 55 G HN 0.191 nan 8.290 nan 0.000 0.609 56 D N -0.203 120.261 120.400 0.107 0.000 2.178 56 D HA -0.063 4.577 4.640 -0.000 0.000 0.201 56 D C 2.797 179.161 176.300 0.106 0.000 0.980 56 D CA 0.880 54.938 54.000 0.096 0.000 0.842 56 D CB 0.032 40.883 40.800 0.086 0.000 0.948 56 D HN 0.219 nan 8.370 nan 0.000 0.472 57 V N 1.307 121.308 119.914 0.146 0.000 2.307 57 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 57 V C 2.625 178.794 176.094 0.125 0.000 1.045 57 V CA 1.609 63.983 62.300 0.123 0.000 1.024 57 V CB -0.527 31.396 31.823 0.166 0.000 0.651 57 V HN 0.154 nan 8.190 nan 0.000 0.449 58 R N 0.846 121.458 120.500 0.187 0.000 2.103 58 R HA -0.236 4.104 4.340 -0.000 0.000 0.242 58 R C 1.995 178.413 176.300 0.197 0.000 1.142 58 R CA 2.553 58.816 56.100 0.271 0.000 0.960 58 R CB -0.546 29.919 30.300 0.274 0.000 0.858 58 R HN 0.656 nan 8.270 nan 0.000 0.439 59 N N -0.509 118.271 118.700 0.133 0.000 2.244 59 N HA -0.110 4.630 4.740 -0.000 0.000 0.183 59 N C 1.688 177.227 175.510 0.049 0.000 1.016 59 N CA 1.064 54.168 53.050 0.090 0.000 0.866 59 N CB 0.147 38.678 38.487 0.073 0.000 0.980 59 N HN 0.035 nan 8.380 nan 0.000 0.430 60 V N 1.272 121.209 119.914 0.038 0.000 2.379 60 V HA -0.146 3.974 4.120 -0.000 0.000 0.245 60 V C 2.148 178.227 176.094 -0.025 0.000 1.044 60 V CA 1.007 63.309 62.300 0.003 0.000 1.036 60 V CB -0.342 31.479 31.823 -0.004 0.000 0.664 60 V HN 0.305 nan 8.190 nan 0.000 0.453 61 L N -0.064 121.140 121.223 -0.031 0.000 1.989 61 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 61 L C 2.506 179.287 176.870 -0.149 0.000 1.071 61 L CA 1.907 56.683 54.840 -0.106 0.000 0.749 61 L CB -1.250 40.724 42.059 -0.142 0.000 0.890 61 L HN 0.188 nan 8.230 nan 0.000 0.431 62 V N -0.129 119.716 119.914 -0.116 0.000 2.343 62 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 62 V C 2.772 178.832 176.094 -0.057 0.000 1.051 62 V CA 1.483 63.721 62.300 -0.103 0.000 1.036 62 V CB -1.112 30.713 31.823 0.004 0.000 0.654 62 V HN 0.503 nan 8.190 nan 0.000 0.451 63 A N -0.436 122.368 122.820 -0.027 0.000 1.940 63 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 63 A C 2.041 179.609 177.584 -0.026 0.000 1.176 63 A CA 1.740 53.768 52.037 -0.015 0.000 0.631 63 A CB -0.420 18.577 19.000 -0.005 0.000 0.814 63 A HN 0.549 nan 8.150 nan 0.000 0.446 64 L N 0.371 121.567 121.223 -0.045 0.000 2.640 64 L HA 0.103 4.443 4.340 -0.000 0.000 0.230 64 L C 1.058 177.891 176.870 -0.061 0.000 1.123 64 L CA 0.098 54.911 54.840 -0.046 0.000 0.900 64 L CB -0.006 42.023 42.059 -0.050 0.000 1.146 64 L HN 0.433 nan 8.230 nan 0.000 0.484 65 S N -0.247 115.404 115.700 -0.082 0.000 2.593 65 S HA 0.238 4.708 4.470 -0.000 0.000 0.269 65 S C 0.218 174.779 174.600 -0.066 0.000 1.334 65 S CA -0.449 57.691 58.200 -0.101 0.000 1.015 65 S CB 1.276 64.383 63.200 -0.156 0.000 0.912 65 S HN 0.081 nan 8.310 nan 0.000 0.541 66 E N 1.340 121.502 120.200 -0.063 0.000 3.108 66 E HA 0.426 4.776 4.350 -0.000 0.000 0.228 66 E C -0.539 176.036 176.600 -0.041 0.000 1.176 66 E CA -0.434 55.941 56.400 -0.042 0.000 0.881 66 E CB 0.975 30.655 29.700 -0.034 0.000 1.354 66 E HN 0.678 nan 8.360 nan 0.000 0.400 67 V N -2.102 117.789 119.914 -0.039 0.000 3.182 67 V HA 0.544 4.664 4.120 -0.000 0.000 0.308 67 V C 0.061 176.145 176.094 -0.016 0.000 1.240 67 V CA -1.306 60.976 62.300 -0.030 0.000 1.063 67 V CB 1.859 33.658 31.823 -0.040 0.000 1.076 67 V HN 0.174 nan 8.190 nan 0.000 0.446 68 E N 1.610 121.805 120.200 -0.008 0.000 2.413 68 E HA 0.159 4.509 4.350 -0.000 0.000 0.263 68 E C -1.904 174.699 176.600 0.004 0.000 1.015 68 E CA -0.995 55.405 56.400 -0.001 0.000 0.916 68 E CB 0.776 30.477 29.700 0.002 0.000 0.947 68 E HN 0.557 nan 8.360 nan 0.000 0.440 69 P HA -0.245 nan 4.420 nan 0.000 0.216 69 P C 1.330 178.641 177.300 0.019 0.000 1.154 69 P CA 1.010 64.117 63.100 0.012 0.000 0.865 69 P CB 0.161 31.867 31.700 0.010 0.000 0.789 70 L N -0.946 120.286 121.223 0.016 0.000 2.012 70 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 70 L C 1.978 178.866 176.870 0.029 0.000 1.073 70 L CA 1.926 56.776 54.840 0.017 0.000 0.748 70 L CB -0.906 41.159 42.059 0.009 0.000 0.891 70 L HN -0.009 nan 8.230 nan 0.000 0.431 71 L N -0.333 120.910 121.223 0.033 0.000 2.141 71 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 71 L C 2.411 179.338 176.870 0.095 0.000 1.094 71 L CA 1.442 56.317 54.840 0.059 0.000 0.763 71 L CB -1.361 40.725 42.059 0.045 0.000 0.908 71 L HN 0.419 nan 8.230 nan 0.000 0.437 72 E N -0.183 120.055 120.200 0.063 0.000 2.110 72 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 72 E C 2.143 178.812 176.600 0.115 0.000 0.988 72 E CA 0.985 57.430 56.400 0.075 0.000 0.804 72 E CB 0.180 29.899 29.700 0.032 0.000 0.745 72 E HN 0.529 nan 8.360 nan 0.000 0.458 73 Q N 0.066 119.914 119.800 0.080 0.000 2.050 73 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 73 Q C 2.390 178.447 176.000 0.096 0.000 0.980 73 Q CA 1.135 56.984 55.803 0.077 0.000 0.840 73 Q CB -0.135 28.633 28.738 0.048 0.000 0.898 73 Q HN 0.263 nan 8.270 nan 0.000 0.424 74 L N -0.081 121.189 121.223 0.079 0.000 2.079 74 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 74 L C 1.966 178.894 176.870 0.096 0.000 1.081 74 L CA 1.599 56.468 54.840 0.048 0.000 0.752 74 L CB -0.441 41.637 42.059 0.032 0.000 0.896 74 L HN 0.118 nan 8.230 nan 0.000 0.433 75 F N -0.568 119.397 119.950 0.025 0.000 2.259 75 F HA -0.127 4.400 4.527 0.000 0.000 0.298 75 F C 2.217 178.041 175.800 0.040 0.000 1.088 75 F CA 1.203 59.223 58.000 0.034 0.000 1.358 75 F CB 0.050 39.065 39.000 0.024 0.000 1.040 75 F HN 0.176 nan 8.300 nan 0.000 0.505 76 Q N -0.680 119.233 119.800 0.189 0.000 2.320 76 Q HA -0.029 4.311 4.340 -0.000 0.000 0.201 76 Q C -0.241 175.769 176.000 0.017 0.000 0.910 76 Q CA 0.076 55.941 55.803 0.103 0.000 0.946 76 Q CB -0.774 28.028 28.738 0.107 0.000 1.062 76 Q HN 0.431 nan 8.270 nan 0.000 0.503 77 H N 1.128 120.134 119.070 -0.106 0.000 2.928 77 H HA 0.171 4.727 4.556 0.000 0.000 0.338 77 H C -0.427 174.731 175.328 -0.284 0.000 1.047 77 H CA 0.618 56.540 56.048 -0.209 0.000 1.435 77 H CB 0.426 30.015 29.762 -0.288 0.000 1.428 77 H HN -0.122 nan 8.280 nan 0.000 0.590 78 R N 4.685 124.636 120.500 -0.914 0.000 2.532 78 R HA 0.248 4.588 4.340 -0.000 0.000 0.297 78 R C -1.130 174.728 176.300 -0.738 0.000 0.984 78 R CA -0.820 54.927 56.100 -0.588 0.000 0.884 78 R CB 0.770 30.913 30.300 -0.262 0.000 1.182 78 R HN 0.464 nan 8.270 nan 0.000 0.442 79 F N 2.435 122.268 119.950 -0.196 0.000 2.484 79 F HA 0.114 4.641 4.527 -0.000 0.000 0.360 79 F C 1.484 177.246 175.800 -0.063 0.000 1.101 79 F CA 0.164 58.121 58.000 -0.071 0.000 1.251 79 F CB 1.114 40.138 39.000 0.039 0.000 1.132 79 F HN 0.620 nan 8.300 nan 0.000 0.570 80 E N 0.986 121.257 120.200 0.119 0.000 2.166 80 E HA 0.015 4.365 4.350 -0.000 0.000 0.192 80 E C 0.022 176.665 176.600 0.072 0.000 0.967 80 E CA 0.458 56.894 56.400 0.059 0.000 0.840 80 E CB 0.208 29.926 29.700 0.030 0.000 0.795 80 E HN 0.601 nan 8.360 nan 0.000 0.470 81 N N -1.740 117.024 118.700 0.106 0.000 2.906 81 N HA 0.493 5.233 4.740 -0.000 0.000 0.327 81 N C 0.359 175.906 175.510 0.062 0.000 1.344 81 N CA 0.245 53.337 53.050 0.069 0.000 0.823 81 N CB 1.548 40.072 38.487 0.060 0.000 1.351 81 N HN 0.066 nan 8.380 nan 0.000 0.604 82 G N -0.738 108.077 108.800 0.026 0.000 2.231 82 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.206 82 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.206 82 G C -0.512 174.382 174.900 -0.010 0.000 0.996 82 G CA -0.102 44.996 45.100 -0.004 0.000 0.645 82 G HN 0.694 nan 8.290 nan 0.000 0.498 83 N N 0.211 118.910 118.700 -0.003 0.000 2.712 83 N HA -0.120 4.620 4.740 -0.000 0.000 0.263 83 N C 1.210 176.713 175.510 -0.012 0.000 0.954 83 N CA 1.138 54.183 53.050 -0.010 0.000 0.812 83 N CB -0.868 37.614 38.487 -0.008 0.000 0.912 83 N HN 1.776 nan 8.380 nan 0.000 0.551 84 G N -1.436 107.358 108.800 -0.010 0.000 4.106 84 G HA2 0.012 3.972 3.960 -0.000 0.000 0.220 84 G HA3 0.012 3.972 3.960 -0.000 0.000 0.220 84 G C 0.219 175.140 174.900 0.035 0.000 0.853 84 G CA 0.036 45.139 45.100 0.005 0.000 0.920 84 G HN 0.275 nan 8.290 nan 0.000 0.715 85 L N 0.779 122.012 121.223 0.018 0.000 3.500 85 L HA 0.612 4.952 4.340 -0.000 0.000 0.320 85 L C 0.700 177.606 176.870 0.061 0.000 1.205 85 L CA 0.834 55.679 54.840 0.008 0.000 1.117 85 L CB 0.832 42.776 42.059 -0.192 0.000 1.542 85 L HN 0.141 nan 8.230 nan 0.000 0.622 86 S N -0.353 115.366 115.700 0.032 0.000 2.549 86 S HA 0.462 4.932 4.470 -0.000 0.000 0.279 86 S C 1.397 175.982 174.600 -0.025 0.000 1.321 86 S CA 0.657 58.884 58.200 0.045 0.000 1.054 86 S CB 0.494 63.701 63.200 0.011 0.000 0.899 86 S HN 1.007 nan 8.310 nan 0.000 0.497 87 G N 3.165 111.979 108.800 0.023 0.000 2.205 87 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.261 87 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.261 87 G C 0.008 174.899 174.900 -0.015 0.000 0.980 87 G CA 0.537 45.613 45.100 -0.040 0.000 0.632 87 G HN 0.862 nan 8.290 nan 0.000 0.533 88 H N 0.691 119.836 119.070 0.125 0.000 2.582 88 H HA 0.542 5.098 4.556 0.000 0.000 0.345 88 H C 0.485 175.918 175.328 0.175 0.000 1.104 88 H CA 0.528 56.662 56.048 0.144 0.000 1.390 88 H CB 1.255 31.102 29.762 0.141 0.000 1.461 88 H HN 0.182 nan 8.280 nan 0.000 0.551 89 S N 3.064 118.909 115.700 0.243 0.000 2.475 89 S HA 0.031 4.501 4.470 -0.000 0.000 0.281 89 S C 1.144 175.792 174.600 0.080 0.000 1.198 89 S CA -0.850 57.400 58.200 0.082 0.000 1.063 89 S CB 0.550 63.773 63.200 0.038 0.000 0.972 89 S HN 0.540 nan 8.310 nan 0.000 0.486 90 L N 6.604 127.841 121.223 0.022 0.000 2.079 90 L HA 0.120 4.460 4.340 -0.000 0.000 0.210 90 L C 2.258 178.989 176.870 -0.231 0.000 1.081 90 L CA 2.567 57.426 54.840 0.032 0.000 0.752 90 L CB -1.321 40.733 42.059 -0.008 0.000 0.896 90 L HN 0.883 nan 8.230 nan 0.000 0.433 91 G N -0.943 107.581 108.800 -0.459 0.000 2.442 91 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.219 91 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.219 91 G C 1.459 176.110 174.900 -0.416 0.000 1.141 91 G CA 0.866 45.353 45.100 -1.023 0.000 0.763 91 G HN 0.444 nan 8.290 nan 0.000 0.554 92 N N 0.525 119.140 118.700 -0.143 0.000 2.084 92 N HA -0.039 4.701 4.740 -0.000 0.000 0.190 92 N C 2.293 177.779 175.510 -0.040 0.000 1.030 92 N CA 0.746 53.785 53.050 -0.017 0.000 0.849 92 N CB -0.469 38.043 38.487 0.042 0.000 1.012 92 N HN 0.312 nan 8.380 nan 0.000 0.423 93 L N -0.096 121.083 121.223 -0.073 0.000 2.042 93 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 93 L C 1.992 178.830 176.870 -0.054 0.000 1.076 93 L CA 0.586 55.379 54.840 -0.079 0.000 0.749 93 L CB -0.433 41.591 42.059 -0.058 0.000 0.893 93 L HN 0.136 nan 8.230 nan 0.000 0.432 94 L N -0.329 120.840 121.223 -0.090 0.000 2.012 94 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 94 L C 2.414 179.307 176.870 0.038 0.000 1.073 94 L CA 1.804 56.619 54.840 -0.042 0.000 0.748 94 L CB -0.734 41.254 42.059 -0.118 0.000 0.891 94 L HN 0.138 nan 8.230 nan 0.000 0.431 95 L N -1.448 119.814 121.223 0.066 0.000 2.046 95 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 95 L C 2.601 179.557 176.870 0.142 0.000 1.077 95 L CA 1.246 56.176 54.840 0.150 0.000 0.747 95 L CB -0.717 41.476 42.059 0.224 0.000 0.896 95 L HN 0.281 nan 8.230 nan 0.000 0.432 96 A N 0.101 122.971 122.820 0.083 0.000 1.883 96 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 96 A C 1.659 179.266 177.584 0.039 0.000 1.186 96 A CA 1.374 53.439 52.037 0.047 0.000 0.624 96 A CB -1.362 17.627 19.000 -0.018 0.000 0.822 96 A HN 0.391 nan 8.150 nan 0.000 0.444 100 S N 0.953 116.688 115.700 0.058 0.000 2.368 100 S HA 0.121 4.591 4.470 -0.000 0.000 0.224 100 S C 1.857 176.476 174.600 0.032 0.000 1.029 100 S CA 1.284 59.505 58.200 0.034 0.000 0.988 100 S CB -0.647 62.564 63.200 0.019 0.000 0.838 100 S HN 0.569 nan 8.310 nan 0.000 0.462 101 I N 1.536 122.126 120.570 0.034 0.000 2.202 101 I HA -0.136 4.034 4.170 -0.000 0.000 0.242 101 I C 2.810 178.945 176.117 0.030 0.000 1.091 101 I CA 1.709 63.026 61.300 0.028 0.000 1.368 101 I CB -0.666 37.350 38.000 0.027 0.000 1.058 101 I HN 0.503 nan 8.210 nan 0.000 0.410 102 T N -1.903 112.674 114.554 0.038 0.000 3.023 102 T HA 0.118 4.468 4.350 -0.000 0.000 0.266 102 T C 1.717 176.442 174.700 0.042 0.000 1.093 102 T CA 0.595 62.718 62.100 0.037 0.000 1.129 102 T CB -0.096 68.795 68.868 0.040 0.000 0.899 102 T HN 0.547 nan 8.240 nan 0.000 0.491 103 G N 1.175 110.004 108.800 0.049 0.000 2.166 103 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 103 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 103 G C -0.238 174.701 174.900 0.064 0.000 0.986 103 G CA 0.392 45.521 45.100 0.049 0.000 0.683 103 G HN 0.763 nan 8.290 nan 0.000 0.527 104 D N -1.416 119.034 120.400 0.083 0.000 2.686 104 D HA 0.405 5.045 4.640 -0.000 0.000 0.249 104 D C 0.735 177.132 176.300 0.161 0.000 1.260 104 D CA -0.747 53.314 54.000 0.102 0.000 0.910 104 D CB 0.862 41.699 40.800 0.062 0.000 1.323 104 D HN -0.116 nan 8.370 nan 0.000 0.561 105 F N 4.113 124.074 119.950 0.018 0.000 2.113 105 F HA -0.017 4.511 4.527 0.000 0.000 0.297 105 F C 2.024 177.837 175.800 0.022 0.000 1.103 105 F CA 1.848 59.861 58.000 0.021 0.000 1.248 105 F CB -0.374 38.639 39.000 0.023 0.000 0.999 105 F HN 0.503 nan 8.300 nan 0.000 0.475 106 A N 0.558 123.359 122.820 -0.033 0.000 1.908 106 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 106 A C 2.441 179.947 177.584 -0.130 0.000 1.181 106 A CA 2.015 53.963 52.037 -0.149 0.000 0.627 106 A CB -0.925 18.053 19.000 -0.036 0.000 0.818 106 A HN 0.474 nan 8.150 nan 0.000 0.445 107 R N -0.708 119.763 120.500 -0.048 0.000 2.092 107 R HA -0.063 4.277 4.340 -0.000 0.000 0.231 107 R C 2.226 178.503 176.300 -0.038 0.000 1.119 107 R CA 1.436 57.517 56.100 -0.032 0.000 0.970 107 R CB -0.676 29.626 30.300 0.002 0.000 0.864 107 R HN 0.443 nan 8.270 nan 0.000 0.440 108 G N 0.854 109.638 108.800 -0.026 0.000 2.432 108 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 108 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 108 G C 1.401 176.266 174.900 -0.059 0.000 1.135 108 G CA 0.789 45.886 45.100 -0.003 0.000 0.767 108 G HN 0.299 nan 8.290 nan 0.000 0.550 109 I N 0.516 120.979 120.570 -0.179 0.000 2.439 109 I HA -0.097 4.073 4.170 -0.000 0.000 0.251 109 I C 2.928 178.974 176.117 -0.118 0.000 1.139 109 I CA 0.958 62.139 61.300 -0.199 0.000 1.438 109 I CB -0.145 37.635 38.000 -0.368 0.000 1.085 109 I HN 0.241 nan 8.210 nan 0.000 0.427 110 S N 0.311 115.950 115.700 -0.101 0.000 2.368 110 S HA -0.109 4.361 4.470 -0.000 0.000 0.225 110 S C 1.198 175.770 174.600 -0.047 0.000 1.030 110 S CA 1.018 59.177 58.200 -0.069 0.000 0.999 110 S CB -0.154 63.014 63.200 -0.054 0.000 0.844 110 S HN 0.243 nan 8.310 nan 0.000 0.459 114 K N 1.707 122.076 120.400 -0.052 0.000 1.991 114 K HA -0.043 4.277 4.320 -0.000 0.000 0.212 114 K C 1.839 178.415 176.600 -0.040 0.000 1.049 114 K CA 1.885 58.148 56.287 -0.039 0.000 0.932 114 K CB -0.503 31.981 32.500 -0.026 0.000 0.717 114 K HN 0.176 nan 8.250 nan 0.000 0.441 115 V N 1.866 121.760 119.914 -0.033 0.000 2.278 115 V HA -0.249 3.871 4.120 -0.000 0.000 0.251 115 V C 2.072 178.133 176.094 -0.056 0.000 1.062 115 V CA 1.738 64.023 62.300 -0.025 0.000 1.038 115 V CB -0.405 31.421 31.823 0.005 0.000 0.646 115 V HN 0.308 nan 8.190 nan 0.000 0.447 116 L N 0.170 121.328 121.223 -0.108 0.000 2.599 116 L HA 0.130 4.470 4.340 -0.000 0.000 0.230 116 L C 0.683 177.489 176.870 -0.107 0.000 1.141 116 L CA 0.142 54.890 54.840 -0.154 0.000 0.877 116 L CB -0.527 41.362 42.059 -0.282 0.000 1.009 116 L HN 0.473 nan 8.230 nan 0.000 0.447 117 N N 0.202 118.857 118.700 -0.076 0.000 2.714 117 N HA -0.152 4.588 4.740 -0.000 0.000 0.253 117 N C -0.294 175.178 175.510 -0.063 0.000 1.024 117 N CA 0.302 53.318 53.050 -0.057 0.000 0.726 117 N CB -1.414 37.046 38.487 -0.045 0.000 0.908 117 N HN 0.008 nan 8.380 nan 0.000 0.542 118 V N 0.784 120.653 119.914 -0.075 0.000 2.529 118 V HA -0.027 4.093 4.120 -0.000 0.000 0.292 118 V C 1.558 177.620 176.094 -0.054 0.000 1.028 118 V CA 0.076 62.332 62.300 -0.074 0.000 1.074 118 V CB 0.912 32.683 31.823 -0.085 0.000 0.958 118 V HN 0.249 nan 8.190 nan 0.000 0.481 119 R N 3.987 124.460 120.500 -0.045 0.000 2.891 119 R HA 0.502 4.842 4.340 -0.000 0.000 0.248 119 R C 0.435 176.716 176.300 -0.033 0.000 1.439 119 R CA 0.788 56.869 56.100 -0.032 0.000 1.288 119 R CB -0.411 29.877 30.300 -0.021 0.000 1.212 119 R HN 1.060 nan 8.270 nan 0.000 0.605 120 G N 1.697 110.475 108.800 -0.038 0.000 2.315 120 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.296 120 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.296 120 G C -1.766 173.103 174.900 -0.052 0.000 1.289 120 G CA -0.925 44.150 45.100 -0.042 0.000 0.996 120 G HN 0.348 nan 8.290 nan 0.000 0.487 121 K N -0.502 119.862 120.400 -0.060 0.000 2.413 121 K HA 0.651 4.971 4.320 -0.000 0.000 0.257 121 K C -0.956 175.595 176.600 -0.082 0.000 0.946 121 K CA -0.778 55.468 56.287 -0.068 0.000 0.823 121 K CB 1.972 34.434 32.500 -0.063 0.000 1.109 121 K HN 1.034 nan 8.250 nan 0.000 0.427 122 V N 6.899 126.761 119.914 -0.087 0.000 2.417 122 V HA 0.566 4.686 4.120 -0.000 0.000 0.291 122 V C -1.344 174.685 176.094 -0.108 0.000 1.024 122 V CA -0.560 61.683 62.300 -0.095 0.000 0.861 122 V CB 0.900 32.670 31.823 -0.089 0.000 0.985 122 V HN 0.755 nan 8.190 nan 0.000 0.436 123 L N 8.444 129.605 121.223 -0.103 0.000 2.370 123 L HA 0.682 5.022 4.340 -0.000 0.000 0.266 123 L C -2.483 174.349 176.870 -0.063 0.000 1.002 123 L CA -1.904 52.879 54.840 -0.096 0.000 0.818 123 L CB 3.047 45.061 42.059 -0.074 0.000 1.325 123 L HN 0.470 nan 8.230 nan 0.000 0.418 124 P HA 0.145 nan 4.420 nan 0.000 0.281 124 P C -0.105 177.257 177.300 0.103 0.000 1.249 124 P CA -0.434 62.713 63.100 0.077 0.000 0.810 124 P CB 1.694 33.500 31.700 0.178 0.000 1.008 125 A N 1.677 124.580 122.820 0.139 0.000 2.067 125 A HA 0.034 4.354 4.320 -0.000 0.000 0.219 125 A C 1.133 178.794 177.584 0.130 0.000 1.158 125 A CA 1.393 53.515 52.037 0.140 0.000 0.661 125 A CB -0.498 18.591 19.000 0.150 0.000 0.801 125 A HN 0.625 nan 8.150 nan 0.000 0.452 126 S N -2.233 113.554 115.700 0.145 0.000 2.535 126 S HA 0.334 4.804 4.470 -0.000 0.000 0.272 126 S C -0.255 174.451 174.600 0.177 0.000 1.149 126 S CA -0.648 57.630 58.200 0.129 0.000 0.888 126 S CB 1.028 64.287 63.200 0.098 0.000 1.110 126 S HN 0.171 nan 8.310 nan 0.000 0.463 127 N N 1.977 120.768 118.700 0.152 0.000 2.521 127 N HA 0.181 4.921 4.740 -0.000 0.000 0.188 127 N C 0.001 175.593 175.510 0.137 0.000 1.146 127 N CA 0.513 53.680 53.050 0.195 0.000 0.893 127 N CB -0.162 38.407 38.487 0.136 0.000 0.975 127 N HN 0.500 nan 8.380 nan 0.000 0.451 128 R N -0.695 119.853 120.500 0.081 0.000 2.744 128 R HA 0.251 4.591 4.340 -0.000 0.000 0.279 128 R C -0.481 175.813 176.300 -0.011 0.000 0.977 128 R CA -0.622 55.490 56.100 0.019 0.000 0.906 128 R CB 1.734 32.050 30.300 0.027 0.000 1.197 128 R HN -0.054 nan 8.270 nan 0.000 0.463 129 S N 2.092 117.757 115.700 -0.058 0.000 2.558 129 S HA 0.134 4.604 4.470 -0.000 0.000 0.291 129 S C 0.162 174.747 174.600 -0.025 0.000 1.306 129 S CA 0.049 58.209 58.200 -0.067 0.000 1.056 129 S CB 0.197 63.349 63.200 -0.080 0.000 0.836 129 S HN 0.363 nan 8.310 nan 0.000 0.504 130 I N 4.264 124.819 120.570 -0.025 0.000 2.569 130 I HA 0.451 4.621 4.170 -0.000 0.000 0.296 130 I C -0.420 175.664 176.117 -0.056 0.000 1.028 130 I CA -0.821 60.471 61.300 -0.014 0.000 1.082 130 I CB 1.895 39.900 38.000 0.009 0.000 1.264 130 I HN 0.557 nan 8.210 nan 0.000 0.429 131 I N 5.776 126.298 120.570 -0.079 0.000 2.354 131 I HA 0.260 4.430 4.170 -0.000 0.000 0.292 131 I C -0.689 175.209 176.117 -0.365 0.000 0.989 131 I CA -0.716 60.454 61.300 -0.217 0.000 1.188 131 I CB 1.790 39.654 38.000 -0.227 0.000 1.342 131 I HN 0.285 nan 8.210 nan 0.000 0.457 132 L N 7.900 128.893 121.223 -0.384 0.000 2.275 132 L HA 0.439 4.779 4.340 -0.000 0.000 0.288 132 L C -0.585 175.940 176.870 -0.576 0.000 1.046 132 L CA 0.165 54.789 54.840 -0.360 0.000 0.805 132 L CB 0.339 42.290 42.059 -0.180 0.000 1.193 132 L HN 0.444 nan 8.230 nan 0.000 0.426 133 H N 3.255 122.072 119.070 -0.421 0.000 2.679 133 H HA 0.691 5.247 4.556 -0.000 0.000 0.367 133 H C -0.449 174.543 175.328 -0.560 0.000 1.162 133 H CA -0.673 55.008 56.048 -0.612 0.000 1.181 133 H CB 2.116 31.153 29.762 -1.208 0.000 1.693 133 H HN 0.763 nan 8.280 nan 0.000 0.538 134 G N 1.316 109.990 108.800 -0.210 0.000 2.644 134 G HA2 0.252 4.212 3.960 -0.000 0.000 0.300 134 G HA3 0.252 4.212 3.960 -0.000 0.000 0.300 134 G C -0.354 174.542 174.900 -0.007 0.000 1.395 134 G CA -0.482 44.552 45.100 -0.110 0.000 0.964 134 G HN 0.582 nan 8.290 nan 0.000 0.511 138 D N 0.653 121.058 120.400 0.008 0.000 2.994 138 D HA 0.222 4.862 4.640 -0.000 0.000 0.240 138 D C 1.179 177.485 176.300 0.009 0.000 1.195 138 D CA 0.434 54.438 54.000 0.007 0.000 0.957 138 D CB -0.290 40.514 40.800 0.006 0.000 1.105 138 D HN 0.458 nan 8.370 nan 0.000 0.477 139 G N 1.127 109.935 108.800 0.012 0.000 2.271 139 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.277 139 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.277 139 G C 0.683 175.596 174.900 0.023 0.000 1.004 139 G CA 1.409 46.518 45.100 0.016 0.000 0.679 139 G HN 0.725 nan 8.290 nan 0.000 0.540 140 T N -0.269 114.298 114.554 0.022 0.000 2.788 140 T HA 0.543 4.893 4.350 -0.000 0.000 0.287 140 T C 0.236 174.961 174.700 0.041 0.000 1.007 140 T CA -0.478 61.637 62.100 0.025 0.000 1.005 140 T CB 0.440 69.316 68.868 0.015 0.000 1.012 140 T HN 0.263 nan 8.240 nan 0.000 0.530 141 I N 3.183 123.780 120.570 0.045 0.000 2.498 141 I HA 0.440 4.610 4.170 -0.000 0.000 0.290 141 I C -0.542 175.597 176.117 0.037 0.000 1.032 141 I CA -0.845 60.492 61.300 0.062 0.000 1.073 141 I CB 1.613 39.671 38.000 0.097 0.000 1.251 141 I HN 0.437 nan 8.210 nan 0.000 0.426 142 V N 5.092 125.017 119.914 0.019 0.000 2.495 142 V HA 0.534 4.654 4.120 -0.000 0.000 0.298 142 V C 0.121 176.223 176.094 0.013 0.000 1.031 142 V CA -0.430 61.873 62.300 0.006 0.000 0.871 142 V CB 2.117 33.928 31.823 -0.021 0.000 0.988 142 V HN 0.789 nan 8.190 nan 0.000 0.432 143 T N 2.802 117.379 114.554 0.038 0.000 2.823 143 T HA 0.752 5.102 4.350 -0.000 0.000 0.279 143 T C 0.138 174.793 174.700 -0.075 0.000 0.998 143 T CA 0.119 62.242 62.100 0.038 0.000 0.994 143 T CB 1.424 70.404 68.868 0.187 0.000 0.960 143 T HN 1.511 nan 8.240 nan 0.000 0.448 144 G N 2.761 111.450 108.800 -0.185 0.000 3.373 144 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.685 144 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.685 144 G C 0.480 175.307 174.900 -0.120 0.000 1.166 144 G CA -0.053 44.962 45.100 -0.142 0.000 1.063 144 G HN 0.675 nan 8.290 nan 0.000 0.481 145 E N 1.600 121.723 120.200 -0.128 0.000 2.149 145 E HA -0.320 4.030 4.350 -0.000 0.000 0.215 145 E C 2.440 179.005 176.600 -0.058 0.000 1.055 145 E CA 2.774 59.121 56.400 -0.088 0.000 0.870 145 E CB -0.333 29.325 29.700 -0.069 0.000 0.764 145 E HN 1.178 nan 8.360 nan 0.000 0.463 146 S N -0.957 114.713 115.700 -0.049 0.000 2.561 146 S HA 0.060 4.530 4.470 -0.000 0.000 0.225 146 S C 1.892 176.471 174.600 -0.034 0.000 0.977 146 S CA 0.842 59.022 58.200 -0.034 0.000 0.926 146 S CB 0.193 63.376 63.200 -0.029 0.000 0.769 146 S HN 0.137 nan 8.310 nan 0.000 0.533 147 S N 1.062 116.736 115.700 -0.042 0.000 2.503 147 S HA 0.357 4.827 4.470 -0.000 0.000 0.215 147 S C 1.504 176.081 174.600 -0.039 0.000 1.003 147 S CA -0.105 58.073 58.200 -0.036 0.000 0.910 147 S CB -0.281 62.898 63.200 -0.035 0.000 0.790 147 S HN 0.460 nan 8.310 nan 0.000 0.514 148 I N 2.304 122.844 120.570 -0.051 0.000 2.127 148 I HA -0.129 4.041 4.170 -0.000 0.000 0.241 148 I C -0.966 175.120 176.117 -0.052 0.000 1.075 148 I CA 1.289 62.554 61.300 -0.059 0.000 1.334 148 I CB -1.257 36.698 38.000 -0.075 0.000 1.040 148 I HN 0.189 nan 8.210 nan 0.000 0.405 149 P HA -0.118 nan 4.420 nan 0.000 0.219 149 P C 1.155 178.439 177.300 -0.026 0.000 1.150 149 P CA 1.264 64.344 63.100 -0.033 0.000 0.814 149 P CB -0.009 31.679 31.700 -0.020 0.000 0.787 150 K N -0.475 119.911 120.400 -0.023 0.000 2.555 150 K HA 0.101 4.421 4.320 -0.000 0.000 0.193 150 K C 1.722 178.312 176.600 -0.017 0.000 1.032 150 K CA 0.568 56.844 56.287 -0.018 0.000 1.004 150 K CB -0.321 32.169 32.500 -0.017 0.000 0.804 150 K HN 0.047 nan 8.250 nan 0.000 0.496 151 A N 0.110 122.917 122.820 -0.022 0.000 2.169 151 A HA 0.161 4.481 4.320 -0.000 0.000 0.212 151 A C 1.746 179.321 177.584 -0.015 0.000 1.153 151 A CA 0.871 52.897 52.037 -0.019 0.000 0.756 151 A CB -0.408 18.578 19.000 -0.024 0.000 0.813 151 A HN 0.384 nan 8.150 nan 0.000 0.471 152 G N -0.351 108.440 108.800 -0.015 0.000 2.302 152 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.263 152 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.263 152 G C 0.560 175.455 174.900 -0.009 0.000 0.995 152 G CA 1.163 46.257 45.100 -0.009 0.000 0.622 152 G HN 0.640 nan 8.290 nan 0.000 0.538 153 K N 0.378 120.770 120.400 -0.014 0.000 2.118 153 K HA 0.498 4.818 4.320 -0.000 0.000 0.240 153 K C 0.542 177.131 176.600 -0.019 0.000 1.035 153 K CA -0.309 55.971 56.287 -0.012 0.000 0.899 153 K CB 0.626 33.118 32.500 -0.013 0.000 1.085 153 K HN 0.213 nan 8.250 nan 0.000 0.498 154 K N 1.562 121.957 120.400 -0.008 0.000 2.172 154 K HA 0.232 4.552 4.320 -0.000 0.000 0.276 154 K C -0.679 175.898 176.600 -0.039 0.000 1.013 154 K CA -0.372 55.914 56.287 -0.001 0.000 0.913 154 K CB 0.580 33.103 32.500 0.038 0.000 1.055 154 K HN 0.415 nan 8.250 nan 0.000 0.461 155 I N 4.526 125.034 120.570 -0.103 0.000 2.441 155 I HA 0.034 4.204 4.170 -0.000 0.000 0.287 155 I C 0.977 177.023 176.117 -0.118 0.000 1.049 155 I CA -0.159 61.004 61.300 -0.229 0.000 1.381 155 I CB 1.365 38.966 38.000 -0.665 0.000 1.409 155 I HN 0.721 nan 8.210 nan 0.000 0.523 156 K N 6.172 126.538 120.400 -0.057 0.000 2.262 156 K HA 0.256 4.576 4.320 -0.000 0.000 0.200 156 K C 0.408 177.073 176.600 0.107 0.000 1.058 156 K CA 0.692 57.000 56.287 0.035 0.000 0.974 156 K CB 0.480 33.000 32.500 0.033 0.000 0.910 156 K HN 0.631 nan 8.250 nan 0.000 0.484 157 R N -0.620 119.946 120.500 0.110 0.000 2.728 157 R HA 0.390 4.730 4.340 -0.000 0.000 0.274 157 R C -1.781 174.711 176.300 0.321 0.000 1.030 157 R CA -0.524 55.761 56.100 0.309 0.000 0.876 157 R CB 1.250 31.640 30.300 0.150 0.000 1.259 157 R HN -0.043 nan 8.270 nan 0.000 0.468 158 V N -0.495 119.763 119.914 0.573 0.000 3.040 158 V HA 0.919 5.039 4.120 -0.000 0.000 0.312 158 V C -1.078 175.285 176.094 0.448 0.000 1.115 158 V CA -0.777 61.710 62.300 0.312 0.000 0.998 158 V CB 1.705 33.634 31.823 0.178 0.000 1.042 158 V HN 0.766 nan 8.190 nan 0.000 0.433 159 F N 0.679 120.742 119.950 0.188 0.000 2.686 159 F HA 0.934 5.461 4.527 -0.000 0.000 0.311 159 F C -1.660 174.251 175.800 0.185 0.000 1.128 159 F CA -1.292 56.808 58.000 0.167 0.000 0.946 159 F CB 1.101 40.173 39.000 0.120 0.000 1.336 159 F HN 0.504 nan 8.300 nan 0.000 0.457 160 L N 0.868 122.305 121.223 0.356 0.000 2.358 160 L HA 0.867 5.207 4.340 -0.000 0.000 0.268 160 L C -0.029 177.042 176.870 0.334 0.000 1.032 160 L CA -0.310 54.669 54.840 0.233 0.000 0.805 160 L CB 1.876 44.024 42.059 0.148 0.000 1.253 160 L HN 0.903 nan 8.230 nan 0.000 0.452 161 T N 1.634 116.329 114.554 0.234 0.000 3.097 161 T HA 0.442 4.792 4.350 -0.000 0.000 0.332 161 T C -2.835 171.945 174.700 0.132 0.000 1.269 161 T CA -0.711 61.531 62.100 0.238 0.000 1.076 161 T CB 2.288 71.400 68.868 0.406 0.000 1.209 161 T HN 0.336 nan 8.240 nan 0.000 0.474 162 P HA 0.300 nan 4.420 nan 0.000 0.274 162 P C 0.384 177.743 177.300 0.098 0.000 1.237 162 P CA -0.394 62.767 63.100 0.101 0.000 0.793 162 P CB 1.183 32.925 31.700 0.069 0.000 0.977 163 K N 1.775 122.228 120.400 0.088 0.000 2.147 163 K HA -0.178 4.142 4.320 -0.000 0.000 0.205 163 K C 1.072 177.706 176.600 0.057 0.000 1.049 163 K CA 2.066 58.397 56.287 0.073 0.000 0.936 163 K CB -1.002 31.527 32.500 0.048 0.000 0.722 163 K HN 0.511 nan 8.250 nan 0.000 0.446 164 D N -1.165 119.264 120.400 0.050 0.000 2.324 164 D HA -0.030 4.610 4.640 -0.000 0.000 0.235 164 D C -0.303 176.025 176.300 0.046 0.000 1.095 164 D CA 0.009 54.034 54.000 0.042 0.000 0.871 164 D CB -0.439 40.382 40.800 0.034 0.000 0.906 164 D HN -0.114 nan 8.370 nan 0.000 0.522 165 T N 0.819 115.406 114.554 0.055 0.000 2.946 165 T HA 0.052 4.402 4.350 -0.000 0.000 0.312 165 T C 0.103 174.836 174.700 0.055 0.000 1.066 165 T CA 0.279 62.413 62.100 0.057 0.000 1.138 165 T CB 0.506 69.414 68.868 0.066 0.000 1.014 165 T HN 0.158 nan 8.240 nan 0.000 0.544 166 K N 3.823 124.257 120.400 0.056 0.000 2.422 166 K HA 0.462 4.782 4.320 -0.000 0.000 0.251 166 K C -2.453 174.186 176.600 0.065 0.000 0.933 166 K CA -1.870 54.451 56.287 0.056 0.000 0.798 166 K CB 2.088 34.617 32.500 0.047 0.000 1.238 166 K HN 0.332 nan 8.250 nan 0.000 0.428 167 P HA 0.214 nan 4.420 nan 0.000 0.278 167 P C -0.652 176.686 177.300 0.063 0.000 1.266 167 P CA -0.576 62.570 63.100 0.077 0.000 0.807 167 P CB 0.827 32.579 31.700 0.086 0.000 1.094 168 L N 1.097 122.356 121.223 0.059 0.000 2.395 168 L HA 0.305 4.645 4.340 -0.000 0.000 0.269 168 L C 2.427 179.318 176.870 0.036 0.000 1.133 168 L CA -0.390 54.475 54.840 0.042 0.000 0.812 168 L CB 0.451 42.528 42.059 0.029 0.000 1.125 168 L HN 0.489 nan 8.230 nan 0.000 0.452 169 R N 1.001 121.518 120.500 0.027 0.000 2.096 169 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 169 R C 1.564 177.874 176.300 0.018 0.000 1.127 169 R CA 1.578 57.692 56.100 0.024 0.000 0.968 169 R CB 0.184 30.495 30.300 0.018 0.000 0.861 169 R HN 0.679 nan 8.270 nan 0.000 0.440 170 E N -0.407 119.798 120.200 0.009 0.000 2.110 170 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 170 E C 1.823 178.420 176.600 -0.004 0.000 0.988 170 E CA 1.420 57.819 56.400 -0.003 0.000 0.804 170 E CB -0.511 29.181 29.700 -0.014 0.000 0.745 170 E HN 0.573 nan 8.360 nan 0.000 0.458 171 G N 0.771 109.575 108.800 0.006 0.000 2.414 171 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.215 171 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.215 171 G C 1.333 176.256 174.900 0.038 0.000 1.188 171 G CA 0.449 45.555 45.100 0.010 0.000 0.783 171 G HN 0.103 nan 8.290 nan 0.000 0.537 172 L N 0.942 122.197 121.223 0.052 0.000 2.042 172 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 172 L C 2.568 179.462 176.870 0.040 0.000 1.076 172 L CA 1.646 56.521 54.840 0.058 0.000 0.749 172 L CB -1.272 40.816 42.059 0.048 0.000 0.893 172 L HN 0.390 nan 8.230 nan 0.000 0.432 173 E N -0.760 119.454 120.200 0.024 0.000 2.077 173 E HA -0.211 4.138 4.350 -0.000 0.000 0.193 173 E C 2.186 178.791 176.600 0.007 0.000 0.989 173 E CA 1.186 57.594 56.400 0.013 0.000 0.800 173 E CB 0.095 29.799 29.700 0.006 0.000 0.746 173 E HN 0.471 nan 8.360 nan 0.000 0.452 174 A N 0.663 123.481 122.820 -0.003 0.000 1.930 174 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 174 A C 2.076 179.659 177.584 -0.002 0.000 1.175 174 A CA 0.874 52.900 52.037 -0.019 0.000 0.627 174 A CB -0.439 18.529 19.000 -0.054 0.000 0.815 174 A HN 0.250 nan 8.150 nan 0.000 0.443 175 I N -1.115 119.472 120.570 0.028 0.000 2.286 175 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 175 I C 2.728 178.876 176.117 0.051 0.000 1.115 175 I CA 1.241 62.583 61.300 0.070 0.000 1.392 175 I CB -0.292 37.789 38.000 0.134 0.000 1.065 175 I HN 0.356 nan 8.210 nan 0.000 0.418 176 R N 1.735 122.257 120.500 0.037 0.000 2.061 176 R HA -0.156 4.184 4.340 -0.000 0.000 0.230 176 R C 1.961 178.272 176.300 0.019 0.000 1.140 176 R CA 1.530 57.647 56.100 0.027 0.000 0.940 176 R CB -0.062 30.252 30.300 0.022 0.000 0.839 176 R HN 0.280 nan 8.270 nan 0.000 0.429 177 K N 0.327 120.735 120.400 0.012 0.000 2.555 177 K HA 0.102 4.422 4.320 -0.000 0.000 0.193 177 K C 0.501 177.104 176.600 0.005 0.000 1.032 177 K CA 0.197 56.488 56.287 0.007 0.000 1.004 177 K CB 0.180 32.681 32.500 0.001 0.000 0.804 177 K HN 0.162 nan 8.250 nan 0.000 0.496 178 A N 1.823 124.648 122.820 0.009 0.000 2.531 178 A HA -0.060 4.260 4.320 -0.000 0.000 0.236 178 A C 0.348 177.937 177.584 0.010 0.000 1.062 178 A CA 0.094 52.135 52.037 0.008 0.000 0.760 178 A CB 0.224 19.237 19.000 0.021 0.000 0.995 178 A HN 0.141 nan 8.150 nan 0.000 0.501 179 D N 0.157 120.560 120.400 0.005 0.000 2.380 179 D HA 0.208 4.848 4.640 -0.000 0.000 0.212 179 D C -0.231 176.073 176.300 0.007 0.000 1.021 179 D CA 0.996 54.999 54.000 0.006 0.000 0.884 179 D CB 0.676 41.478 40.800 0.003 0.000 1.001 179 D HN 0.248 nan 8.370 nan 0.000 0.506 180 V N 1.392 121.309 119.914 0.004 0.000 2.851 180 V HA 0.371 4.491 4.120 -0.000 0.000 0.307 180 V C -0.788 175.314 176.094 0.014 0.000 1.129 180 V CA -0.729 61.574 62.300 0.004 0.000 0.932 180 V CB 3.098 34.913 31.823 -0.012 0.000 1.024 180 V HN -0.121 nan 8.190 nan 0.000 0.426 181 I N 3.736 124.329 120.570 0.039 0.000 2.418 181 I HA 0.502 4.672 4.170 -0.000 0.000 0.287 181 I C -0.760 175.408 176.117 0.086 0.000 1.008 181 I CA -0.869 60.483 61.300 0.087 0.000 1.104 181 I CB 2.096 40.185 38.000 0.148 0.000 1.264 181 I HN 0.288 nan 8.210 nan 0.000 0.438 182 V N 7.059 127.022 119.914 0.081 0.000 2.347 182 V HA 0.352 4.472 4.120 -0.000 0.000 0.280 182 V C 0.217 176.400 176.094 0.147 0.000 1.021 182 V CA -0.550 61.785 62.300 0.058 0.000 0.847 182 V CB 1.525 33.334 31.823 -0.024 0.000 0.990 182 V HN 0.412 nan 8.190 nan 0.000 0.444 183 I N 5.193 125.859 120.570 0.159 0.000 2.291 183 I HA 0.682 4.852 4.170 -0.000 0.000 0.290 183 I C 0.837 177.083 176.117 0.215 0.000 1.050 183 I CA 0.509 61.936 61.300 0.212 0.000 1.245 183 I CB 0.046 38.154 38.000 0.181 0.000 1.405 183 I HN 0.889 nan 8.210 nan 0.000 0.478 184 G N 8.722 117.611 108.800 0.149 0.000 2.498 184 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.651 184 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.651 184 G C -3.221 171.665 174.900 -0.024 0.000 1.284 184 G CA -0.971 44.171 45.100 0.069 0.000 0.950 184 G HN 0.405 nan 8.290 nan 0.000 0.511 185 P HA 0.629 nan 4.420 nan 0.000 0.279 185 P C 0.545 177.858 177.300 0.022 0.000 1.282 185 P CA 0.925 63.998 63.100 -0.045 0.000 0.788 185 P CB 1.518 33.187 31.700 -0.050 0.000 1.139 186 G N -1.257 107.565 108.800 0.036 0.000 2.347 186 G HA2 0.107 4.067 3.960 -0.000 0.000 0.321 186 G HA3 0.107 4.067 3.960 -0.000 0.000 0.321 186 G C -1.132 173.797 174.900 0.049 0.000 1.412 186 G CA -0.756 44.371 45.100 0.045 0.000 0.990 186 G HN 0.435 nan 8.290 nan 0.000 0.637 187 S N -0.015 115.710 115.700 0.042 0.000 2.563 187 S HA 0.115 4.585 4.470 -0.000 0.000 0.294 187 S C 1.675 176.288 174.600 0.022 0.000 1.279 187 S CA 0.262 58.483 58.200 0.036 0.000 1.069 187 S CB 1.262 64.482 63.200 0.034 0.000 0.828 187 S HN 1.240 nan 8.310 nan 0.000 0.497 188 L N 3.820 125.040 121.223 -0.005 0.000 1.976 188 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 188 L C 1.548 178.276 176.870 -0.236 0.000 1.071 188 L CA 2.028 56.791 54.840 -0.128 0.000 0.746 188 L CB -0.737 41.163 42.059 -0.266 0.000 0.890 188 L HN 0.764 nan 8.230 nan 0.000 0.432 189 Y N -0.729 119.524 120.300 -0.078 0.000 2.544 189 Y HA 0.040 4.590 4.550 0.000 0.000 0.286 189 Y C 2.151 178.005 175.900 -0.077 0.000 1.141 189 Y CA 1.023 59.061 58.100 -0.104 0.000 1.299 189 Y CB -0.496 37.899 38.460 -0.109 0.000 1.030 189 Y HN 0.455 nan 8.280 nan 0.000 0.543 190 T N -6.432 108.168 114.554 0.077 0.000 3.040 190 T HA 0.278 4.628 4.350 -0.000 0.000 0.266 190 T C 1.224 175.939 174.700 0.026 0.000 1.005 190 T CA 0.537 62.660 62.100 0.039 0.000 0.906 190 T CB 0.075 68.960 68.868 0.028 0.000 1.082 190 T HN 0.022 nan 8.240 nan 0.000 0.531 191 S N 0.069 115.785 115.700 0.026 0.000 3.325 191 S HA 0.257 4.727 4.470 -0.000 0.000 0.254 191 S C 1.755 176.380 174.600 0.041 0.000 1.084 191 S CA 0.327 58.549 58.200 0.037 0.000 0.786 191 S CB 0.046 63.272 63.200 0.043 0.000 0.849 191 S HN 0.212 nan 8.310 nan 0.000 0.483 192 V N 3.262 123.192 119.914 0.027 0.000 2.244 192 V HA -0.057 4.063 4.120 -0.000 0.000 0.244 192 V C 2.228 178.304 176.094 -0.031 0.000 1.042 192 V CA 1.640 63.954 62.300 0.022 0.000 1.006 192 V CB -0.826 31.015 31.823 0.030 0.000 0.641 192 V HN 0.349 nan 8.190 nan 0.000 0.446 193 L N 0.766 121.939 121.223 -0.083 0.000 2.042 193 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 193 L C -0.074 176.777 176.870 -0.032 0.000 1.076 193 L CA 1.636 56.411 54.840 -0.108 0.000 0.749 193 L CB -1.759 40.177 42.059 -0.205 0.000 0.893 193 L HN 0.401 nan 8.230 nan 0.000 0.432 194 P HA -0.091 nan 4.420 nan 0.000 0.242 194 P C 0.729 178.053 177.300 0.040 0.000 1.197 194 P CA 1.088 64.203 63.100 0.024 0.000 0.765 194 P CB 0.047 31.757 31.700 0.016 0.000 0.936 195 N N 0.019 118.743 118.700 0.040 0.000 2.436 195 N HA 0.051 4.791 4.740 -0.000 0.000 0.178 195 N C 1.780 177.298 175.510 0.014 0.000 1.026 195 N CA 0.543 53.648 53.050 0.090 0.000 0.880 195 N CB -0.569 38.016 38.487 0.164 0.000 1.061 195 N HN 0.061 nan 8.380 nan 0.000 0.434 196 L N 0.467 121.629 121.223 -0.102 0.000 2.156 196 L HA 0.050 4.390 4.340 -0.000 0.000 0.208 196 L C 1.853 178.665 176.870 -0.097 0.000 1.095 196 L CA 0.501 55.207 54.840 -0.224 0.000 0.770 196 L CB -0.266 41.642 42.059 -0.252 0.000 0.914 196 L HN 0.117 nan 8.230 nan 0.000 0.439 197 L N -0.208 121.006 121.223 -0.015 0.000 2.549 197 L HA -0.033 4.306 4.340 -0.000 0.000 0.229 197 L C 0.665 177.564 176.870 0.049 0.000 1.158 197 L CA -0.189 54.675 54.840 0.040 0.000 0.842 197 L CB -0.253 41.866 42.059 0.099 0.000 0.952 197 L HN -0.002 nan 8.230 nan 0.000 0.452 198 V N 1.817 121.756 119.914 0.042 0.000 2.458 198 V HA 0.033 4.153 4.120 -0.000 0.000 0.287 198 V C -1.806 174.316 176.094 0.046 0.000 1.009 198 V CA -1.192 61.143 62.300 0.059 0.000 1.091 198 V CB 0.077 31.948 31.823 0.079 0.000 0.960 198 V HN 0.071 nan 8.190 nan 0.000 0.476 199 P HA 0.035 nan 4.420 nan 0.000 0.257 199 P C 1.005 178.326 177.300 0.035 0.000 1.153 199 P CA 1.825 64.948 63.100 0.039 0.000 0.762 199 P CB 0.083 31.808 31.700 0.041 0.000 0.743 200 G N 3.187 112.001 108.800 0.025 0.000 2.254 200 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.225 200 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.225 200 G C 0.939 175.854 174.900 0.024 0.000 1.003 200 G CA 0.035 45.150 45.100 0.026 0.000 0.622 200 G HN 0.410 nan 8.290 nan 0.000 0.507 201 I N 1.496 122.076 120.570 0.017 0.000 2.133 201 I HA -0.094 4.076 4.170 -0.000 0.000 0.238 201 I C 3.069 179.146 176.117 -0.067 0.000 1.074 201 I CA 1.806 63.101 61.300 -0.009 0.000 1.342 201 I CB -1.674 36.300 38.000 -0.042 0.000 1.053 201 I HN 0.429 nan 8.210 nan 0.000 0.404 202 c N 0.959 119.510 118.600 -0.081 0.000 2.398 202 c HA -0.186 4.384 4.570 -0.000 0.000 0.276 202 c C 2.702 176.765 174.090 -0.045 0.000 1.222 202 c CA 0.870 57.148 56.329 -0.085 0.000 1.746 202 c CB -1.215 41.260 42.510 -0.059 0.000 2.039 202 c HN 0.511 nan 8.230 nan 0.000 0.470 203 E N 1.593 121.780 120.200 -0.021 0.000 2.058 203 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 203 E C 2.319 178.920 176.600 0.002 0.000 0.997 203 E CA 1.606 58.002 56.400 -0.007 0.000 0.801 203 E CB -0.549 29.151 29.700 0.001 0.000 0.746 203 E HN 0.659 nan 8.360 nan 0.000 0.450 204 A N 0.664 123.491 122.820 0.012 0.000 1.933 204 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 204 A C 2.245 179.850 177.584 0.035 0.000 1.175 204 A CA 1.342 53.398 52.037 0.032 0.000 0.628 204 A CB -0.646 18.389 19.000 0.059 0.000 0.814 204 A HN 0.210 nan 8.150 nan 0.000 0.444 205 I N -0.821 119.759 120.570 0.017 0.000 2.286 205 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 205 I C 2.418 178.539 176.117 0.006 0.000 1.104 205 I CA 1.363 62.674 61.300 0.018 0.000 1.397 205 I CB -0.328 37.650 38.000 -0.037 0.000 1.072 205 I HN 0.255 nan 8.210 nan 0.000 0.417 206 K N 0.552 120.947 120.400 -0.009 0.000 2.009 206 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 206 K C 2.199 178.800 176.600 0.003 0.000 1.049 206 K CA 1.255 57.538 56.287 -0.007 0.000 0.929 206 K CB -0.209 32.284 32.500 -0.012 0.000 0.714 206 K HN 0.230 nan 8.250 nan 0.000 0.440 207 Q N 0.851 120.655 119.800 0.007 0.000 2.181 207 Q HA -0.055 4.285 4.340 -0.000 0.000 0.205 207 Q C 1.017 177.026 176.000 0.015 0.000 0.980 207 Q CA 0.642 56.452 55.803 0.011 0.000 0.862 207 Q CB -0.459 28.287 28.738 0.012 0.000 0.905 207 Q HN 0.124 nan 8.270 nan 0.000 0.429 208 S N 0.667 116.380 115.700 0.022 0.000 2.560 208 S HA 0.028 4.498 4.470 -0.000 0.000 0.284 208 S C 1.060 175.672 174.600 0.020 0.000 1.327 208 S CA 0.270 58.485 58.200 0.026 0.000 1.055 208 S CB 0.646 63.870 63.200 0.041 0.000 0.868 208 S HN 0.456 nan 8.310 nan 0.000 0.506 209 T N 2.139 116.704 114.554 0.018 0.000 3.144 209 T HA 0.460 4.810 4.350 -0.000 0.000 0.249 209 T C 0.529 175.238 174.700 0.016 0.000 1.089 209 T CA 0.053 62.162 62.100 0.015 0.000 0.989 209 T CB -0.126 68.749 68.868 0.012 0.000 0.992 209 T HN 0.670 nan 8.240 nan 0.000 0.540 210 A N 1.667 124.499 122.820 0.020 0.000 2.332 210 A HA 0.565 4.885 4.320 -0.000 0.000 0.258 210 A C 0.541 178.137 177.584 0.020 0.000 1.087 210 A CA -0.859 51.190 52.037 0.020 0.000 0.802 210 A CB 0.280 19.296 19.000 0.026 0.000 1.042 210 A HN 0.539 nan 8.150 nan 0.000 0.489 211 R N 0.522 121.032 120.500 0.016 0.000 2.389 211 R HA 0.267 4.607 4.340 -0.000 0.000 0.295 211 R C -1.085 175.227 176.300 0.020 0.000 1.075 211 R CA -0.047 56.061 56.100 0.014 0.000 1.005 211 R CB 0.233 30.538 30.300 0.009 0.000 0.987 211 R HN 0.542 nan 8.270 nan 0.000 0.452 212 K N 3.220 123.633 120.400 0.022 0.000 2.265 212 K HA 0.310 4.630 4.320 -0.000 0.000 0.267 212 K C -1.184 175.436 176.600 0.033 0.000 0.994 212 K CA -0.510 55.796 56.287 0.032 0.000 0.860 212 K CB 2.227 34.744 32.500 0.028 0.000 1.099 212 K HN 0.254 nan 8.250 nan 0.000 0.448 213 V N 3.597 123.531 119.914 0.034 0.000 2.448 213 V HA 0.284 4.404 4.120 -0.000 0.000 0.295 213 V C -1.244 174.893 176.094 0.072 0.000 1.025 213 V CA -0.999 61.314 62.300 0.022 0.000 0.859 213 V CB 1.065 32.863 31.823 -0.041 0.000 0.988 213 V HN 0.623 nan 8.190 nan 0.000 0.431 214 Y N 5.745 126.002 120.300 -0.070 0.000 2.353 214 Y HA 0.595 5.145 4.550 -0.000 0.000 0.340 214 Y C -0.139 175.694 175.900 -0.113 0.000 0.972 214 Y CA -1.512 56.544 58.100 -0.073 0.000 1.157 214 Y CB 1.085 39.515 38.460 -0.050 0.000 1.157 214 Y HN 0.577 nan 8.280 nan 0.000 0.495 215 I N 7.715 127.998 120.570 -0.478 0.000 2.281 215 I HA 0.099 4.269 4.170 -0.000 0.000 0.293 215 I C 0.401 175.993 176.117 -0.876 0.000 1.085 215 I CA -0.303 60.637 61.300 -0.600 0.000 1.257 215 I CB -0.027 37.683 38.000 -0.483 0.000 1.430 215 I HN 0.651 nan 8.210 nan 0.000 0.489 216 C N 6.439 125.166 119.300 -0.955 0.000 2.700 216 C HA 0.125 4.585 4.460 -0.000 0.000 0.397 216 C C 0.748 175.495 174.990 -0.404 0.000 1.301 216 C CA -0.398 58.121 59.018 -0.832 0.000 2.219 216 C CB -0.401 27.024 27.740 -0.525 0.000 2.699 216 C HN 0.727 nan 8.230 nan 0.000 0.669 217 N N 1.761 120.227 118.700 -0.391 0.000 2.530 217 N HA 0.389 5.129 4.740 -0.000 0.000 0.273 217 N C -0.155 175.197 175.510 -0.264 0.000 1.173 217 N CA -0.416 52.482 53.050 -0.253 0.000 0.967 217 N CB 0.792 39.170 38.487 -0.182 0.000 1.109 217 N HN 0.515 nan 8.380 nan 0.000 0.453 221 Q N 1.009 120.813 119.800 0.007 0.000 2.333 221 Q HA 0.510 4.850 4.340 -0.000 0.000 0.267 221 Q C -0.551 175.448 176.000 -0.002 0.000 1.012 221 Q CA -0.926 54.885 55.803 0.013 0.000 0.824 221 Q CB 1.856 30.601 28.738 0.012 0.000 1.290 221 Q HN 0.694 nan 8.270 nan 0.000 0.449 222 N N 0.812 119.522 118.700 0.017 0.000 2.447 222 N HA 0.120 4.860 4.740 -0.000 0.000 0.263 222 N C 0.826 176.332 175.510 -0.007 0.000 1.226 222 N CA 1.927 54.983 53.050 0.009 0.000 0.906 222 N CB 0.407 38.906 38.487 0.020 0.000 1.060 222 N HN 0.810 nan 8.380 nan 0.000 0.468 223 G N 2.347 111.136 108.800 -0.017 0.000 2.176 223 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.253 223 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.253 223 G C 0.603 175.469 174.900 -0.057 0.000 0.979 223 G CA 0.608 45.690 45.100 -0.030 0.000 0.641 223 G HN 0.639 nan 8.290 nan 0.000 0.530 224 E N -1.473 118.684 120.200 -0.070 0.000 2.520 224 E HA 0.162 4.512 4.350 -0.000 0.000 0.201 224 E C 1.434 177.898 176.600 -0.227 0.000 0.894 224 E CA 0.875 57.224 56.400 -0.086 0.000 1.161 224 E CB 0.541 30.235 29.700 -0.010 0.000 1.137 224 E HN 0.603 nan 8.360 nan 0.000 0.510 225 T N -0.028 114.321 114.554 -0.341 0.000 3.533 225 T HA 0.248 4.598 4.350 -0.000 0.000 0.275 225 T C -0.888 173.612 174.700 -0.333 0.000 1.000 225 T CA -0.600 60.977 62.100 -0.873 0.000 1.015 225 T CB -0.426 67.940 68.868 -0.837 0.000 1.153 225 T HN -0.201 nan 8.240 nan 0.000 0.504 226 D N 1.752 122.097 120.400 -0.091 0.000 2.472 226 D HA 0.418 5.058 4.640 -0.000 0.000 0.248 226 D C 1.579 178.000 176.300 0.201 0.000 1.174 226 D CA 1.670 55.707 54.000 0.062 0.000 0.883 226 D CB 0.050 40.884 40.800 0.056 0.000 1.149 226 D HN 0.536 nan 8.370 nan 0.000 0.488 227 G N 1.705 110.617 108.800 0.187 0.000 2.234 227 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 227 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 227 G C 0.197 175.266 174.900 0.282 0.000 0.987 227 G CA -0.314 44.907 45.100 0.203 0.000 0.625 227 G HN 0.575 nan 8.290 nan 0.000 0.532 228 Y N 2.387 122.729 120.300 0.070 0.000 2.683 228 Y HA 0.293 4.843 4.550 -0.000 0.000 0.340 228 Y C 1.786 177.798 175.900 0.186 0.000 1.245 228 Y CA 0.531 58.678 58.100 0.079 0.000 1.485 228 Y CB 0.586 38.984 38.460 -0.103 0.000 1.328 228 Y HN 0.359 nan 8.280 nan 0.000 0.603 229 T N -1.306 113.427 114.554 0.298 0.000 2.889 229 T HA 0.586 4.936 4.350 -0.000 0.000 0.278 229 T C 1.105 175.996 174.700 0.319 0.000 0.995 229 T CA -0.425 61.816 62.100 0.235 0.000 0.966 229 T CB 1.298 70.239 68.868 0.121 0.000 1.237 229 T HN 0.673 nan 8.240 nan 0.000 0.591 230 A N 1.054 123.972 122.820 0.163 0.000 1.883 230 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 230 A C 2.602 180.308 177.584 0.203 0.000 1.186 230 A CA 2.676 54.787 52.037 0.123 0.000 0.624 230 A CB -1.688 17.344 19.000 0.054 0.000 0.822 230 A HN 1.178 nan 8.150 nan 0.000 0.444 231 S N 0.184 115.971 115.700 0.145 0.000 2.382 231 S HA -0.194 4.276 4.470 -0.000 0.000 0.228 231 S C 1.405 176.065 174.600 0.101 0.000 1.027 231 S CA 1.415 59.683 58.200 0.112 0.000 0.991 231 S CB -0.606 62.635 63.200 0.068 0.000 0.823 231 S HN 0.549 nan 8.310 nan 0.000 0.469 232 D N 1.383 121.835 120.400 0.087 0.000 2.182 232 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 232 D C 1.753 178.072 176.300 0.031 0.000 0.986 232 D CA 1.477 55.431 54.000 -0.076 0.000 0.847 232 D CB -0.456 40.152 40.800 -0.321 0.000 0.942 232 D HN 0.583 nan 8.370 nan 0.000 0.467 233 H N 0.466 119.635 119.070 0.165 0.000 2.284 233 H HA 0.077 4.633 4.556 0.000 0.000 0.304 233 H C 2.238 177.599 175.328 0.055 0.000 1.069 233 H CA 0.524 56.686 56.048 0.191 0.000 1.327 233 H CB -0.464 29.462 29.762 0.274 0.000 1.387 233 H HN -0.005 nan 8.280 nan 0.000 0.498 234 L N 0.401 121.762 121.223 0.229 0.000 2.081 234 L HA -0.313 4.027 4.340 -0.000 0.000 0.212 234 L C 2.351 179.209 176.870 -0.021 0.000 1.080 234 L CA 1.491 56.354 54.840 0.038 0.000 0.754 234 L CB -0.190 41.932 42.059 0.105 0.000 0.893 234 L HN 0.335 nan 8.230 nan 0.000 0.433 235 Q N -0.249 119.563 119.800 0.020 0.000 2.002 235 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 235 Q C 2.147 178.162 176.000 0.025 0.000 0.988 235 Q CA 2.485 58.292 55.803 0.008 0.000 0.843 235 Q CB -0.433 28.299 28.738 -0.010 0.000 0.908 235 Q HN 0.533 nan 8.270 nan 0.000 0.420 236 A N 0.498 123.340 122.820 0.036 0.000 1.892 236 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 236 A C 1.315 178.948 177.584 0.081 0.000 1.188 236 A CA 1.268 53.369 52.037 0.107 0.000 0.631 236 A CB -1.016 17.958 19.000 -0.043 0.000 0.822 236 A HN 0.481 nan 8.150 nan 0.000 0.447 240 H N -0.829 118.238 119.070 -0.005 0.000 2.481 240 H HA 0.325 4.881 4.556 -0.000 0.000 0.291 240 H C 1.620 176.936 175.328 -0.021 0.000 1.009 240 H CA 0.911 56.962 56.048 0.007 0.000 1.282 240 H CB 0.527 30.300 29.762 0.019 0.000 1.457 240 H HN 0.104 nan 8.280 nan 0.000 0.525 241 c N 0.230 118.872 118.600 0.070 0.000 2.865 241 c HA 0.574 5.144 4.570 -0.000 0.000 0.280 241 c C 1.040 175.118 174.090 -0.020 0.000 1.255 241 c CA 0.851 57.178 56.329 -0.002 0.000 1.705 241 c CB -0.823 41.653 42.510 -0.056 0.000 2.080 241 c HN 0.868 nan 8.230 nan 0.000 0.591 242 G N 0.450 109.240 108.800 -0.017 0.000 2.710 242 G HA2 0.001 3.961 3.960 -0.000 0.000 0.668 242 G HA3 0.001 3.961 3.960 -0.000 0.000 0.668 242 G C -0.436 174.447 174.900 -0.028 0.000 1.320 242 G CA -0.298 44.789 45.100 -0.022 0.000 0.860 242 G HN 1.187 nan 8.290 nan 0.000 0.538 243 V N -1.322 118.579 119.914 -0.022 0.000 2.953 243 V HA 0.815 4.935 4.120 -0.000 0.000 0.304 243 V C 1.707 177.788 176.094 -0.022 0.000 1.073 243 V CA 0.971 63.258 62.300 -0.022 0.000 1.064 243 V CB 0.930 32.745 31.823 -0.014 0.000 1.047 243 V HN 3.074 nan 8.190 nan 0.000 0.478 244 G N 2.296 111.084 108.800 -0.020 0.000 2.175 244 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 244 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 244 G C 0.353 175.240 174.900 -0.022 0.000 0.982 244 G CA 0.614 45.705 45.100 -0.016 0.000 0.641 244 G HN 1.435 nan 8.290 nan 0.000 0.527 245 I N 0.163 120.711 120.570 -0.037 0.000 2.703 245 I HA 0.437 4.607 4.170 -0.000 0.000 0.259 245 I C 0.704 176.794 176.117 -0.044 0.000 1.151 245 I CA 0.521 61.788 61.300 -0.055 0.000 1.470 245 I CB 0.617 38.564 38.000 -0.089 0.000 1.112 245 I HN 0.072 nan 8.210 nan 0.000 0.437 246 V N 2.574 122.466 119.914 -0.037 0.000 2.444 246 V HA 0.333 4.453 4.120 -0.000 0.000 0.294 246 V C 0.016 176.116 176.094 0.009 0.000 1.022 246 V CA -0.638 61.658 62.300 -0.008 0.000 0.850 246 V CB 1.456 33.267 31.823 -0.020 0.000 0.992 246 V HN 0.156 nan 8.190 nan 0.000 0.426 247 D N 1.386 121.798 120.400 0.020 0.000 2.320 247 D HA 0.107 4.747 4.640 -0.000 0.000 0.228 247 D C 0.053 176.367 176.300 0.023 0.000 0.978 247 D CA 0.872 54.882 54.000 0.017 0.000 0.905 247 D CB 0.531 41.340 40.800 0.014 0.000 1.051 247 D HN 0.536 nan 8.370 nan 0.000 0.471 248 D N 0.041 120.457 120.400 0.027 0.000 2.433 248 D HA 0.409 5.049 4.640 -0.000 0.000 0.236 248 D C -0.440 175.883 176.300 0.037 0.000 1.026 248 D CA -0.507 53.507 54.000 0.024 0.000 0.884 248 D CB 2.837 43.643 40.800 0.010 0.000 1.384 248 D HN -0.032 nan 8.370 nan 0.000 0.477 249 I N 1.362 121.951 120.570 0.031 0.000 2.406 249 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 249 I C -1.263 174.816 176.117 -0.063 0.000 0.999 249 I CA -0.893 60.421 61.300 0.022 0.000 1.124 249 I CB 1.557 39.611 38.000 0.089 0.000 1.289 249 I HN 0.159 nan 8.210 nan 0.000 0.441 250 L N 9.260 130.378 121.223 -0.176 0.000 2.257 250 L HA 0.581 4.921 4.340 -0.000 0.000 0.290 250 L C -0.876 175.849 176.870 -0.241 0.000 1.044 250 L CA -0.450 54.231 54.840 -0.265 0.000 0.810 250 L CB 1.141 42.905 42.059 -0.492 0.000 1.193 250 L HN 0.528 nan 8.230 nan 0.000 0.425 251 V N 1.322 121.193 119.914 -0.071 0.000 2.823 251 V HA 0.415 4.535 4.120 -0.000 0.000 0.312 251 V C -0.421 175.794 176.094 0.202 0.000 1.072 251 V CA -0.780 61.526 62.300 0.009 0.000 0.937 251 V CB 1.577 33.398 31.823 -0.003 0.000 1.013 251 V HN 0.781 nan 8.190 nan 0.000 0.430 252 H N 2.799 121.920 119.070 0.085 0.000 2.934 252 H HA 0.358 4.914 4.556 -0.000 0.000 0.273 252 H C 0.976 176.303 175.328 -0.002 0.000 1.121 252 H CA 0.417 56.515 56.048 0.085 0.000 1.451 252 H CB 1.455 31.184 29.762 -0.054 0.000 1.469 252 H HN 1.053 nan 8.280 nan 0.000 0.476 253 G N 4.640 113.269 108.800 -0.285 0.000 3.042 253 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.212 253 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.212 253 G C 0.254 174.966 174.900 -0.312 0.000 1.166 253 G CA -0.186 44.775 45.100 -0.232 0.000 0.767 253 G HN 0.501 nan 8.290 nan 0.000 0.546 254 E N 0.577 120.394 120.200 -0.638 0.000 2.254 254 E HA 0.404 4.754 4.350 -0.000 0.000 0.261 254 E C -2.376 174.098 176.600 -0.211 0.000 1.051 254 E CA -2.171 54.031 56.400 -0.329 0.000 0.902 254 E CB 0.721 30.360 29.700 -0.102 0.000 1.168 254 E HN -0.044 nan 8.360 nan 0.000 0.423 255 P HA 0.294 nan 4.420 nan 0.000 0.276 255 P C -0.558 176.823 177.300 0.135 0.000 1.244 255 P CA -0.393 62.743 63.100 0.059 0.000 0.801 255 P CB 0.513 32.249 31.700 0.061 0.000 1.006 256 I N 0.181 120.811 120.570 0.101 0.000 2.437 256 I HA 0.218 4.388 4.170 -0.000 0.000 0.298 256 I C 0.549 176.719 176.117 0.089 0.000 0.984 256 I CA -0.271 61.086 61.300 0.095 0.000 1.214 256 I CB 1.115 39.140 38.000 0.041 0.000 1.365 256 I HN 0.307 nan 8.210 nan 0.000 0.469 257 S N 3.271 119.029 115.700 0.097 0.000 2.558 257 S HA 0.019 4.489 4.470 -0.000 0.000 0.288 257 S C 0.650 175.292 174.600 0.069 0.000 1.318 257 S CA -0.433 57.816 58.200 0.081 0.000 1.056 257 S CB 0.416 63.662 63.200 0.078 0.000 0.853 257 S HN 0.591 nan 8.310 nan 0.000 0.505 258 D N 2.867 123.301 120.400 0.056 0.000 2.221 258 D HA -0.082 4.558 4.640 -0.000 0.000 0.204 258 D C 1.746 178.077 176.300 0.051 0.000 0.982 258 D CA 1.502 55.533 54.000 0.050 0.000 0.857 258 D CB -0.684 40.140 40.800 0.039 0.000 0.934 258 D HN 0.717 nan 8.370 nan 0.000 0.475 259 T N 0.662 115.245 114.554 0.048 0.000 2.674 259 T HA -0.098 4.251 4.350 -0.000 0.000 0.265 259 T C 2.322 177.053 174.700 0.050 0.000 1.039 259 T CA 0.928 63.052 62.100 0.039 0.000 1.150 259 T CB -0.300 68.588 68.868 0.033 0.000 0.864 259 T HN -0.011 nan 8.240 nan 0.000 0.427 260 V N 1.287 121.248 119.914 0.080 0.000 2.295 260 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 260 V C 2.475 178.692 176.094 0.205 0.000 1.049 260 V CA 1.728 64.112 62.300 0.140 0.000 1.024 260 V CB -0.586 31.343 31.823 0.177 0.000 0.648 260 V HN 0.336 nan 8.190 nan 0.000 0.447 261 K N 0.494 120.985 120.400 0.152 0.000 2.059 261 K HA -0.254 4.066 4.320 -0.000 0.000 0.212 261 K C 2.137 178.812 176.600 0.125 0.000 1.050 261 K CA 1.953 58.321 56.287 0.135 0.000 0.927 261 K CB -0.687 31.862 32.500 0.080 0.000 0.714 261 K HN 0.462 nan 8.250 nan 0.000 0.447 262 A N 0.648 123.515 122.820 0.079 0.000 1.877 262 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 262 A C 2.093 179.693 177.584 0.026 0.000 1.186 262 A CA 2.014 54.079 52.037 0.047 0.000 0.620 262 A CB -0.606 18.410 19.000 0.028 0.000 0.822 262 A HN 0.382 nan 8.150 nan 0.000 0.443 263 K N -1.722 118.674 120.400 -0.006 0.000 2.032 263 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 263 K C 1.808 178.326 176.600 -0.137 0.000 1.048 263 K CA 1.867 58.093 56.287 -0.102 0.000 0.927 263 K CB -0.371 32.015 32.500 -0.189 0.000 0.712 263 K HN 0.509 nan 8.250 nan 0.000 0.441 264 Y N 0.210 120.509 120.300 -0.003 0.000 2.352 264 Y HA -0.111 4.439 4.550 -0.000 0.000 0.292 264 Y C 2.199 178.100 175.900 0.002 0.000 1.136 264 Y CA 1.094 59.192 58.100 -0.003 0.000 1.227 264 Y CB -0.271 38.185 38.460 -0.007 0.000 0.991 264 Y HN 0.211 nan 8.280 nan 0.000 0.545 265 A N 0.035 122.934 122.820 0.132 0.000 1.969 265 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 265 A C 1.849 179.462 177.584 0.049 0.000 1.169 265 A CA 1.030 53.118 52.037 0.084 0.000 0.635 265 A CB -0.374 18.665 19.000 0.065 0.000 0.810 265 A HN 0.304 nan 8.150 nan 0.000 0.445 266 K N -0.435 119.979 120.400 0.023 0.000 2.706 266 K HA 0.082 4.402 4.320 -0.000 0.000 0.217 266 K C 0.242 176.843 176.600 0.001 0.000 1.019 266 K CA 0.470 56.759 56.287 0.004 0.000 1.181 266 K CB -0.010 32.481 32.500 -0.015 0.000 0.940 266 K HN 0.563 nan 8.250 nan 0.000 0.491 267 E N 0.222 120.437 120.200 0.024 0.000 2.858 267 E HA 0.061 4.411 4.350 -0.000 0.000 0.195 267 E C -0.921 175.710 176.600 0.052 0.000 0.952 267 E CA -0.009 56.409 56.400 0.029 0.000 1.294 267 E CB 0.419 30.135 29.700 0.026 0.000 1.048 267 E HN 0.044 nan 8.360 nan 0.000 0.485 268 K N -0.505 119.926 120.400 0.051 0.000 3.071 268 K HA -0.220 4.100 4.320 -0.000 0.000 0.265 268 K C -0.644 175.995 176.600 0.066 0.000 1.060 268 K CA 0.634 56.952 56.287 0.051 0.000 0.767 268 K CB -1.520 31.001 32.500 0.035 0.000 1.241 268 K HN 0.183 nan 8.250 nan 0.000 0.486 269 A N 1.292 124.171 122.820 0.099 0.000 2.330 269 A HA 0.585 4.905 4.320 -0.000 0.000 0.327 269 A C -0.286 177.351 177.584 0.089 0.000 1.155 269 A CA -0.609 51.492 52.037 0.106 0.000 0.803 269 A CB 0.916 20.035 19.000 0.199 0.000 1.208 269 A HN 0.257 nan 8.150 nan 0.000 0.477 270 E N 1.793 122.019 120.200 0.044 0.000 2.336 270 E HA 0.451 4.801 4.350 -0.000 0.000 0.267 270 E C -2.793 173.800 176.600 -0.011 0.000 0.906 270 E CA -2.117 54.303 56.400 0.032 0.000 0.781 270 E CB 1.849 31.579 29.700 0.049 0.000 1.261 270 E HN 0.377 nan 8.360 nan 0.000 0.436 271 P HA 0.005 nan 4.420 nan 0.000 0.268 271 P C -0.768 176.531 177.300 -0.001 0.000 1.204 271 P CA -0.148 62.928 63.100 -0.041 0.000 0.768 271 P CB 0.466 32.155 31.700 -0.017 0.000 0.842 272 V N 5.813 125.717 119.914 -0.016 0.000 2.387 272 V HA 0.065 4.185 4.120 -0.000 0.000 0.260 272 V C 0.895 177.004 176.094 0.025 0.000 1.054 272 V CA -0.117 62.199 62.300 0.028 0.000 0.967 272 V CB -0.515 31.278 31.823 -0.050 0.000 1.036 272 V HN 0.446 nan 8.190 nan 0.000 0.481 273 I N 5.251 125.854 120.570 0.054 0.000 2.668 273 I HA 0.010 4.180 4.170 -0.000 0.000 0.285 273 I C 0.236 176.380 176.117 0.044 0.000 1.168 273 I CA 0.295 61.621 61.300 0.044 0.000 1.424 273 I CB 0.818 38.849 38.000 0.052 0.000 1.377 273 I HN 0.279 nan 8.210 nan 0.000 0.560 274 V N 6.519 126.450 119.914 0.028 0.000 2.339 274 V HA 0.044 4.164 4.120 -0.000 0.000 0.261 274 V C -0.392 175.731 176.094 0.048 0.000 1.058 274 V CA -0.629 61.688 62.300 0.029 0.000 0.897 274 V CB 0.635 32.463 31.823 0.009 0.000 1.052 274 V HN 0.686 nan 8.190 nan 0.000 0.480 275 D N 3.967 124.405 120.400 0.064 0.000 2.517 275 D HA 0.135 4.775 4.640 -0.000 0.000 0.220 275 D C 1.075 177.440 176.300 0.107 0.000 1.158 275 D CA -0.506 53.546 54.000 0.087 0.000 0.992 275 D CB 0.694 41.540 40.800 0.077 0.000 1.058 275 D HN 0.326 nan 8.370 nan 0.000 0.516 276 E N 1.089 121.355 120.200 0.109 0.000 2.136 276 E HA -0.284 4.066 4.350 -0.000 0.000 0.202 276 E C 1.001 177.613 176.600 0.019 0.000 1.019 276 E CA 1.608 58.037 56.400 0.049 0.000 0.819 276 E CB -0.165 29.537 29.700 0.003 0.000 0.739 276 E HN 0.658 nan 8.360 nan 0.000 0.458 277 H N 0.461 119.539 119.070 0.015 0.000 2.276 277 H HA 0.042 4.598 4.556 -0.000 0.000 0.301 277 H C 2.180 177.517 175.328 0.015 0.000 1.073 277 H CA 1.378 57.434 56.048 0.013 0.000 1.311 277 H CB -0.124 29.644 29.762 0.011 0.000 1.379 277 H HN 0.040 nan 8.280 nan 0.000 0.494 278 K N 0.014 120.509 120.400 0.160 0.000 2.152 278 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 278 K C 1.869 178.508 176.600 0.066 0.000 1.048 278 K CA 0.850 57.190 56.287 0.088 0.000 0.933 278 K CB -0.181 32.359 32.500 0.067 0.000 0.721 278 K HN 0.057 nan 8.250 nan 0.000 0.447 279 L N 1.742 123.005 121.223 0.066 0.000 1.988 279 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 279 L C 2.331 179.223 176.870 0.036 0.000 1.071 279 L CA 1.763 56.635 54.840 0.053 0.000 0.744 279 L CB -0.537 41.552 42.059 0.050 0.000 0.893 279 L HN 0.041 nan 8.230 nan 0.000 0.433 280 K N -0.711 119.700 120.400 0.019 0.000 2.209 280 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 280 K C 1.704 178.312 176.600 0.012 0.000 1.048 280 K CA 1.116 57.405 56.287 0.003 0.000 0.940 280 K CB -0.038 32.443 32.500 -0.032 0.000 0.729 280 K HN 0.340 nan 8.250 nan 0.000 0.451 281 A N 0.660 123.496 122.820 0.027 0.000 2.209 281 A HA 0.018 4.338 4.320 -0.000 0.000 0.212 281 A C 1.625 179.222 177.584 0.022 0.000 1.158 281 A CA 0.537 52.591 52.037 0.028 0.000 0.742 281 A CB -0.173 18.853 19.000 0.043 0.000 0.790 281 A HN 0.297 nan 8.150 nan 0.000 0.472 282 L N -1.386 119.850 121.223 0.023 0.000 2.592 282 L HA 0.204 4.544 4.340 -0.000 0.000 0.227 282 L C 1.596 178.474 176.870 0.013 0.000 1.127 282 L CA 0.573 55.424 54.840 0.018 0.000 0.884 282 L CB 0.002 42.075 42.059 0.023 0.000 1.065 282 L HN 0.547 nan 8.230 nan 0.000 0.457 283 G N 0.597 109.405 108.800 0.012 0.000 2.141 283 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.242 283 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.242 283 G C 0.208 175.114 174.900 0.010 0.000 0.982 283 G CA 0.220 45.325 45.100 0.009 0.000 0.662 283 G HN 0.252 nan 8.290 nan 0.000 0.527 284 V N -1.829 118.094 119.914 0.015 0.000 3.096 284 V HA 1.026 5.146 4.120 -0.000 0.000 0.319 284 V C 0.878 176.982 176.094 0.016 0.000 1.103 284 V CA -0.201 62.111 62.300 0.019 0.000 1.016 284 V CB 1.689 33.531 31.823 0.031 0.000 1.090 284 V HN 1.246 nan 8.190 nan 0.000 0.449 285 G N 0.144 108.954 108.800 0.017 0.000 2.477 285 G HA2 0.593 4.553 3.960 -0.000 0.000 0.304 285 G HA3 0.593 4.553 3.960 -0.000 0.000 0.304 285 G C -0.511 174.399 174.900 0.017 0.000 1.175 285 G CA -0.453 44.656 45.100 0.013 0.000 0.907 285 G HN 0.931 nan 8.290 nan 0.000 0.509 286 T N 1.112 115.675 114.554 0.015 0.000 2.841 286 T HA 0.462 4.812 4.350 -0.000 0.000 0.283 286 T C -0.441 174.279 174.700 0.034 0.000 1.000 286 T CA -0.290 61.822 62.100 0.020 0.000 0.977 286 T CB 1.347 70.223 68.868 0.013 0.000 0.979 286 T HN 0.224 nan 8.240 nan 0.000 0.446 287 I N 3.044 123.642 120.570 0.048 0.000 2.502 287 I HA 0.323 4.493 4.170 -0.000 0.000 0.276 287 I C 0.256 176.499 176.117 0.209 0.000 1.057 287 I CA -0.477 60.888 61.300 0.108 0.000 1.163 287 I CB 0.676 38.716 38.000 0.068 0.000 1.288 287 I HN 0.532 nan 8.210 nan 0.000 0.479 288 S N 5.137 120.946 115.700 0.180 0.000 2.437 288 S HA 0.701 5.170 4.470 -0.000 0.000 0.305 288 S C -0.731 173.939 174.600 0.117 0.000 1.109 288 S CA -0.142 58.166 58.200 0.179 0.000 1.099 288 S CB 1.385 64.623 63.200 0.063 0.000 1.004 288 S HN 0.659 nan 8.310 nan 0.000 0.475 289 D N 1.691 122.121 120.400 0.050 0.000 2.865 289 D HA 0.118 4.758 4.640 -0.000 0.000 0.343 289 D C -1.921 174.196 176.300 -0.306 0.000 1.372 289 D CA -0.491 53.338 54.000 -0.285 0.000 0.862 289 D CB 0.700 41.078 40.800 -0.703 0.000 1.425 289 D HN 0.551 nan 8.370 nan 0.000 0.501 290 Y N 1.807 121.890 120.300 -0.362 0.000 2.627 290 Y HA 0.276 4.826 4.550 -0.000 0.000 0.347 290 Y C 0.198 176.066 175.900 -0.055 0.000 1.099 290 Y CA 0.097 58.160 58.100 -0.060 0.000 1.408 290 Y CB -0.310 38.127 38.460 -0.039 0.000 1.247 290 Y HN 0.168 nan 8.280 nan 0.000 0.506 291 F N 3.276 123.398 119.950 0.287 0.000 2.727 291 F HA 0.143 4.669 4.527 -0.000 0.000 0.302 291 F C 0.675 176.450 175.800 -0.043 0.000 1.097 291 F CA -0.089 57.996 58.000 0.142 0.000 1.330 291 F CB -0.170 38.932 39.000 0.171 0.000 1.084 291 F HN 0.260 nan 8.300 nan 0.000 0.578 292 V N -0.857 118.881 119.914 -0.294 0.000 3.229 292 V HA 0.928 5.048 4.120 -0.000 0.000 0.310 292 V C -0.817 175.223 176.094 -0.089 0.000 1.206 292 V CA -1.328 60.753 62.300 -0.365 0.000 1.051 292 V CB 2.054 33.408 31.823 -0.781 0.000 1.183 292 V HN 0.028 nan 8.190 nan 0.000 0.466 293 L N -2.667 118.523 121.223 -0.056 0.000 2.789 293 L HA 0.661 5.001 4.340 -0.000 0.000 0.258 293 L C -0.952 175.938 176.870 0.033 0.000 0.966 293 L CA -0.660 54.229 54.840 0.082 0.000 0.916 293 L CB 1.408 43.539 42.059 0.119 0.000 1.475 293 L HN 0.787 nan 8.230 nan 0.000 0.418 294 E N 1.646 121.882 120.200 0.060 0.000 2.331 294 E HA 0.450 4.800 4.350 -0.000 0.000 0.272 294 E C -0.893 175.731 176.600 0.040 0.000 1.036 294 E CA -0.527 55.903 56.400 0.049 0.000 0.864 294 E CB 0.934 30.667 29.700 0.056 0.000 1.035 294 E HN 0.461 nan 8.360 nan 0.000 0.408 295 Q N 2.784 122.605 119.800 0.034 0.000 3.122 295 Q HA 0.116 4.456 4.340 -0.000 0.000 0.282 295 Q C -1.295 174.714 176.000 0.016 0.000 0.947 295 Q CA -0.231 55.587 55.803 0.026 0.000 0.812 295 Q CB 0.612 29.366 28.738 0.027 0.000 1.333 295 Q HN 0.668 nan 8.270 nan 0.000 0.430 296 D N 1.712 122.120 120.400 0.013 0.000 2.737 296 D HA -0.164 4.476 4.640 -0.000 0.000 0.243 296 D C -0.406 175.887 176.300 -0.011 0.000 1.109 296 D CA 1.045 55.045 54.000 0.001 0.000 0.702 296 D CB -0.594 40.203 40.800 -0.004 0.000 1.068 296 D HN 0.600 nan 8.370 nan 0.000 0.432 297 D N -2.103 118.297 120.400 -0.000 0.000 3.079 297 D HA -0.200 4.440 4.640 -0.000 0.000 0.214 297 D C 0.318 176.603 176.300 -0.025 0.000 1.145 297 D CA 1.351 55.344 54.000 -0.011 0.000 0.958 297 D CB -1.329 39.445 40.800 -0.044 0.000 1.117 297 D HN 0.644 nan 8.370 nan 0.000 0.416 298 V N -1.484 118.437 119.914 0.012 0.000 2.581 298 V HA 0.657 4.777 4.120 -0.000 0.000 0.303 298 V C -0.008 176.168 176.094 0.136 0.000 1.041 298 V CA -0.967 61.369 62.300 0.060 0.000 0.907 298 V CB 2.227 34.063 31.823 0.022 0.000 0.994 298 V HN -0.050 nan 8.190 nan 0.000 0.442 299 L N 6.266 127.638 121.223 0.248 0.000 2.270 299 L HA 0.559 4.899 4.340 -0.000 0.000 0.286 299 L C 0.669 177.509 176.870 -0.050 0.000 1.059 299 L CA 0.310 55.176 54.840 0.043 0.000 0.839 299 L CB 0.382 42.387 42.059 -0.090 0.000 1.221 299 L HN 1.011 nan 8.230 nan 0.000 0.431 300 R N 1.413 121.883 120.500 -0.050 0.000 2.524 300 R HA 0.377 4.717 4.340 -0.000 0.000 0.236 300 R C 0.110 176.346 176.300 -0.107 0.000 1.240 300 R CA -0.322 55.754 56.100 -0.040 0.000 1.111 300 R CB 0.365 30.677 30.300 0.020 0.000 1.436 300 R HN 0.500 nan 8.270 nan 0.000 0.573 301 H N -1.287 117.763 119.070 -0.034 0.000 2.672 301 H HA 0.227 4.783 4.556 -0.000 0.000 0.277 301 H C -0.632 174.705 175.328 0.016 0.000 1.074 301 H CA -0.076 55.948 56.048 -0.040 0.000 1.173 301 H CB 0.032 29.755 29.762 -0.065 0.000 1.558 301 H HN 0.783 nan 8.280 nan 0.000 0.539 302 N N 0.590 119.382 118.700 0.153 0.000 2.614 302 N HA -0.264 4.476 4.740 -0.000 0.000 0.276 302 N C 1.103 176.704 175.510 0.152 0.000 1.119 302 N CA 0.016 53.158 53.050 0.153 0.000 0.742 302 N CB -0.335 38.260 38.487 0.179 0.000 0.900 302 N HN 0.522 nan 8.380 nan 0.000 0.549 303 A N 1.568 124.450 122.820 0.103 0.000 1.958 303 A HA -0.249 4.071 4.320 -0.000 0.000 0.221 303 A C 2.261 179.878 177.584 0.055 0.000 1.178 303 A CA 2.195 54.260 52.037 0.046 0.000 0.642 303 A CB -0.606 18.418 19.000 0.040 0.000 0.816 303 A HN 0.708 nan 8.150 nan 0.000 0.453 304 S N -0.679 115.116 115.700 0.158 0.000 2.354 304 S HA -0.195 4.275 4.470 -0.000 0.000 0.219 304 S C 2.005 176.735 174.600 0.216 0.000 1.035 304 S CA 1.732 60.092 58.200 0.268 0.000 1.037 304 S CB -0.329 63.027 63.200 0.261 0.000 0.956 304 S HN 0.648 nan 8.310 nan 0.000 0.428 305 K N 0.439 120.966 120.400 0.212 0.000 2.113 305 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 305 K C 1.987 178.805 176.600 0.363 0.000 1.047 305 K CA 1.141 57.571 56.287 0.238 0.000 0.928 305 K CB -0.273 32.342 32.500 0.192 0.000 0.716 305 K HN 0.132 nan 8.250 nan 0.000 0.446 306 V N 0.096 120.183 119.914 0.287 0.000 2.270 306 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 306 V C 2.085 178.120 176.094 -0.099 0.000 1.043 306 V CA 1.841 64.179 62.300 0.063 0.000 1.014 306 V CB -0.300 31.439 31.823 -0.140 0.000 0.645 306 V HN 0.290 nan 8.190 nan 0.000 0.447 307 S N -0.587 114.975 115.700 -0.230 0.000 2.365 307 S HA -0.317 4.153 4.470 -0.000 0.000 0.225 307 S C 1.999 176.365 174.600 -0.391 0.000 1.039 307 S CA 2.140 60.033 58.200 -0.511 0.000 1.033 307 S CB -0.362 62.130 63.200 -1.180 0.000 0.887 307 S HN 0.724 nan 8.310 nan 0.000 0.447 308 E N 0.966 121.065 120.200 -0.168 0.000 2.058 308 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 308 E C 2.140 178.780 176.600 0.068 0.000 0.997 308 E CA 1.127 57.581 56.400 0.089 0.000 0.801 308 E CB -0.291 29.547 29.700 0.229 0.000 0.746 308 E HN 0.478 nan 8.360 nan 0.000 0.450 309 A N 1.539 124.420 122.820 0.102 0.000 1.858 309 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 309 A C 2.313 179.911 177.584 0.023 0.000 1.190 309 A CA 1.747 53.859 52.037 0.126 0.000 0.617 309 A CB -0.975 18.205 19.000 0.300 0.000 0.827 309 A HN 0.581 nan 8.150 nan 0.000 0.443 310 I N -2.613 117.923 120.570 -0.057 0.000 2.394 310 I HA -0.049 4.121 4.170 -0.000 0.000 0.251 310 I C 1.269 177.356 176.117 -0.049 0.000 1.136 310 I CA 1.196 62.449 61.300 -0.077 0.000 1.425 310 I CB -0.346 37.576 38.000 -0.130 0.000 1.079 310 I HN 0.150 nan 8.210 nan 0.000 0.425 311 L N 1.931 123.125 121.223 -0.049 0.000 2.713 311 L HA 0.209 4.549 4.340 -0.000 0.000 0.245 311 L C 0.196 177.076 176.870 0.017 0.000 1.169 311 L CA 0.217 55.047 54.840 -0.017 0.000 0.962 311 L CB -1.294 40.761 42.059 -0.007 0.000 1.161 311 L HN 0.420 nan 8.230 nan 0.000 0.427 312 E N 0.000 120.209 120.200 0.015 0.000 2.725 312 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 312 E CA 0.000 56.417 56.400 0.028 0.000 0.976 312 E CB 0.000 29.714 29.700 0.024 0.000 0.812 312 E HN 0.000 nan 8.360 nan 0.000 0.440