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 3gua_1_B DATA FIRST_RESID -8 DATA SEQUENCE DYKDDDDKLH SQANLMRLKS DLFNRSPMYP GPTKDDPLTV TLGFTLQDIV DATA SEQUENCE KADSSTNEVD LVYYEQQRWK LNSLMWDPNE YGNITDFRTS AADIWTPDIT DATA SEQUENCE AYSSTRPVQV LSPQIAVVTH DGSVMFIPAQ RLSFMcDPTG VDSEEGATcA DATA SEQUENCE VKFGSWVYSG FEIDLKTDTD QVDLSSYYAS SKYEILSATQ TRQVQHYSCC DATA SEQUENCE PEPYIDVNLV VKFRER 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 -8 D HA 0.000 nan 4.640 nan 0.000 0.175 -8 D C 0.000 176.246 176.300 -0.090 0.000 2.045 -8 D CA 0.000 53.926 54.000 -0.123 0.000 0.868 -8 D CB 0.000 40.751 40.800 -0.082 0.000 0.688 -7 Y N 0.928 121.231 120.300 0.005 0.000 2.242 -7 Y HA 0.105 4.651 4.550 -0.007 0.000 0.291 -7 Y C 2.360 178.265 175.900 0.008 0.000 1.137 -7 Y CA 1.678 59.781 58.100 0.005 0.000 1.181 -7 Y CB -0.211 38.250 38.460 0.003 0.000 0.989 -7 Y HN 0.233 nan 8.280 nan 0.000 0.527 -6 K N 0.118 120.612 120.400 0.157 0.000 2.026 -6 K HA -0.197 4.119 4.320 -0.007 0.000 0.208 -6 K C 1.859 178.506 176.600 0.078 0.000 1.048 -6 K CA 1.864 58.209 56.287 0.097 0.000 0.929 -6 K CB -0.223 32.319 32.500 0.069 0.000 0.713 -6 K HN 0.102 nan 8.250 nan 0.000 0.439 -5 D N 0.366 120.801 120.400 0.059 0.000 2.269 -5 D HA -0.114 4.522 4.640 -0.007 0.000 0.208 -5 D C 1.144 177.473 176.300 0.048 0.000 0.963 -5 D CA 0.762 54.788 54.000 0.043 0.000 0.864 -5 D CB 0.095 40.907 40.800 0.020 0.000 0.936 -5 D HN 0.219 nan 8.370 nan 0.000 0.505 -4 D N 0.028 120.467 120.400 0.066 0.000 2.137 -4 D HA -0.119 4.517 4.640 -0.007 0.000 0.202 -4 D C 1.512 177.865 176.300 0.087 0.000 0.970 -4 D CA 0.703 54.749 54.000 0.077 0.000 0.837 -4 D CB -0.133 40.735 40.800 0.113 0.000 0.981 -4 D HN 0.202 nan 8.370 nan 0.000 0.475 -3 D N 0.049 120.508 120.400 0.099 0.000 2.219 -3 D HA -0.112 4.524 4.640 -0.007 0.000 0.205 -3 D C 1.250 177.609 176.300 0.097 0.000 0.970 -3 D CA 0.828 54.877 54.000 0.082 0.000 0.851 -3 D CB 0.244 41.082 40.800 0.063 0.000 0.943 -3 D HN -0.014 nan 8.370 nan 0.000 0.488 -2 D N -0.387 120.069 120.400 0.094 0.000 2.234 -2 D HA -0.040 4.596 4.640 -0.007 0.000 0.205 -2 D C 1.774 178.119 176.300 0.075 0.000 0.962 -2 D CA 0.536 54.597 54.000 0.102 0.000 0.855 -2 D CB 0.115 40.960 40.800 0.074 0.000 0.951 -2 D HN 0.245 nan 8.370 nan 0.000 0.500 -1 K N 0.281 120.716 120.400 0.058 0.000 2.062 -1 K HA 0.031 4.347 4.320 -0.007 0.000 0.205 -1 K C 2.254 178.884 176.600 0.051 0.000 1.051 -1 K CA 0.380 56.691 56.287 0.041 0.000 0.941 -1 K CB 0.032 32.551 32.500 0.033 0.000 0.719 -1 K HN 0.053 nan 8.250 nan 0.000 0.440 0 L N 0.109 121.373 121.223 0.068 0.000 2.046 0 L HA -0.235 4.101 4.340 -0.007 0.000 0.208 0 L C 2.587 179.524 176.870 0.111 0.000 1.077 0 L CA 1.411 56.293 54.840 0.070 0.000 0.747 0 L CB -0.456 41.639 42.059 0.059 0.000 0.896 0 L HN 0.406 nan 8.230 nan 0.000 0.432 1 H N -0.889 118.184 119.070 0.005 0.000 2.319 1 H HA -0.218 4.334 4.556 -0.007 0.000 0.299 1 H C 2.521 177.849 175.328 0.001 0.000 1.092 1 H CA 1.503 57.552 56.048 0.001 0.000 1.302 1 H CB 0.279 30.042 29.762 0.003 0.000 1.373 1 H HN 0.359 nan 8.280 nan 0.000 0.497 2 S N -0.098 115.587 115.700 -0.024 0.000 2.399 2 S HA -0.179 4.287 4.470 -0.007 0.000 0.231 2 S C 2.027 176.610 174.600 -0.027 0.000 1.022 2 S CA 1.349 59.489 58.200 -0.099 0.000 0.983 2 S CB -0.183 62.973 63.200 -0.073 0.000 0.803 2 S HN 0.580 nan 8.310 nan 0.000 0.480 3 Q N 0.660 120.466 119.800 0.010 0.000 2.046 3 Q HA 0.056 4.392 4.340 -0.007 0.000 0.200 3 Q C 2.706 178.709 176.000 0.005 0.000 0.975 3 Q CA 1.418 57.224 55.803 0.005 0.000 0.836 3 Q CB -0.538 28.209 28.738 0.014 0.000 0.896 3 Q HN 0.765 nan 8.270 nan 0.000 0.428 4 A N 1.535 124.378 122.820 0.038 0.000 1.908 4 A HA -0.246 4.070 4.320 -0.007 0.000 0.218 4 A C 1.786 179.390 177.584 0.034 0.000 1.181 4 A CA 1.684 53.744 52.037 0.039 0.000 0.627 4 A CB -0.585 18.456 19.000 0.068 0.000 0.818 4 A HN 0.301 nan 8.150 nan 0.000 0.445 5 N N -0.380 118.350 118.700 0.051 0.000 2.120 5 N HA -0.136 4.600 4.740 -0.007 0.000 0.188 5 N C 1.585 177.089 175.510 -0.010 0.000 1.024 5 N CA 1.494 54.566 53.050 0.037 0.000 0.852 5 N CB -0.524 37.963 38.487 0.000 0.000 1.003 5 N HN 0.405 nan 8.380 nan 0.000 0.424 6 L N 0.771 121.956 121.223 -0.063 0.000 2.056 6 L HA 0.025 4.361 4.340 -0.007 0.000 0.207 6 L C 2.207 178.958 176.870 -0.198 0.000 1.078 6 L CA 1.300 56.045 54.840 -0.157 0.000 0.749 6 L CB -0.449 41.539 42.059 -0.118 0.000 0.901 6 L HN 0.138 nan 8.230 nan 0.000 0.433 7 M N -1.000 118.532 119.600 -0.114 0.000 2.108 7 M HA -0.256 4.220 4.480 -0.007 0.000 0.261 7 M C 2.505 178.740 176.300 -0.109 0.000 1.066 7 M CA 1.621 56.856 55.300 -0.108 0.000 1.107 7 M CB -0.632 31.932 32.600 -0.060 0.000 1.356 7 M HN 0.286 nan 8.290 nan 0.000 0.406 8 R N 0.134 120.601 120.500 -0.055 0.000 2.073 8 R HA -0.206 4.130 4.340 -0.007 0.000 0.234 8 R C 2.179 178.479 176.300 0.001 0.000 1.134 8 R CA 1.523 57.624 56.100 0.002 0.000 0.952 8 R CB -0.436 29.900 30.300 0.060 0.000 0.850 8 R HN 0.264 nan 8.270 nan 0.000 0.433 9 L N 1.399 122.557 121.223 -0.109 0.000 1.989 9 L HA -0.197 4.139 4.340 -0.007 0.000 0.211 9 L C 1.860 178.385 176.870 -0.574 0.000 1.071 9 L CA 1.979 56.477 54.840 -0.571 0.000 0.749 9 L CB -0.409 41.088 42.059 -0.936 0.000 0.890 9 L HN 0.076 nan 8.230 nan 0.000 0.431 10 K N -0.955 119.108 120.400 -0.563 0.000 2.026 10 K HA -0.173 4.143 4.320 -0.007 0.000 0.208 10 K C 2.358 178.839 176.600 -0.199 0.000 1.048 10 K CA 1.596 57.596 56.287 -0.478 0.000 0.929 10 K CB -0.433 31.807 32.500 -0.434 0.000 0.713 10 K HN 0.460 nan 8.250 nan 0.000 0.439 11 S N 1.127 116.724 115.700 -0.173 0.000 2.368 11 S HA -0.178 4.288 4.470 -0.007 0.000 0.225 11 S C 1.446 175.956 174.600 -0.150 0.000 1.030 11 S CA 1.692 59.789 58.200 -0.172 0.000 0.999 11 S CB -0.238 62.868 63.200 -0.157 0.000 0.844 11 S HN 0.184 nan 8.310 nan 0.000 0.459 12 D N 1.165 121.510 120.400 -0.093 0.000 2.117 12 D HA 0.009 4.645 4.640 -0.007 0.000 0.198 12 D C 1.966 178.261 176.300 -0.009 0.000 0.982 12 D CA 0.857 54.843 54.000 -0.025 0.000 0.828 12 D CB -0.397 40.453 40.800 0.083 0.000 0.967 12 D HN 0.379 nan 8.370 nan 0.000 0.464 13 L N 0.028 121.218 121.223 -0.056 0.000 2.093 13 L HA -0.082 4.254 4.340 -0.007 0.000 0.208 13 L C 2.371 179.347 176.870 0.177 0.000 1.085 13 L CA 0.793 55.656 54.840 0.039 0.000 0.755 13 L CB -0.357 41.693 42.059 -0.015 0.000 0.904 13 L HN 0.089 nan 8.230 nan 0.000 0.435 14 F N 0.910 120.852 119.950 -0.012 0.000 2.128 14 F HA -0.162 4.361 4.527 -0.006 0.000 0.295 14 F C 1.792 177.611 175.800 0.032 0.000 1.100 14 F CA 1.081 59.093 58.000 0.021 0.000 1.260 14 F CB 0.010 39.009 39.000 -0.001 0.000 1.009 14 F HN 0.115 nan 8.300 nan 0.000 0.476 15 N N 1.190 119.931 118.700 0.069 0.000 2.521 15 N HA -0.045 4.691 4.740 -0.007 0.000 0.188 15 N C -0.044 175.509 175.510 0.073 0.000 1.146 15 N CA 0.087 53.115 53.050 -0.037 0.000 0.893 15 N CB -0.437 37.897 38.487 -0.255 0.000 0.975 15 N HN 0.398 nan 8.380 nan 0.000 0.451 16 R N -0.138 120.435 120.500 0.122 0.000 2.570 16 R HA 0.212 4.548 4.340 -0.007 0.000 0.277 16 R C 0.373 176.739 176.300 0.110 0.000 1.039 16 R CA -0.125 56.037 56.100 0.104 0.000 1.065 16 R CB 0.517 30.887 30.300 0.118 0.000 0.964 16 R HN -0.183 nan 8.270 nan 0.000 0.428 17 S N 3.215 118.963 115.700 0.079 0.000 2.596 17 S HA 0.136 4.602 4.470 -0.007 0.000 0.260 17 S C -1.566 173.075 174.600 0.068 0.000 1.336 17 S CA -0.843 57.399 58.200 0.070 0.000 0.993 17 S CB 0.179 63.408 63.200 0.048 0.000 0.923 17 S HN 0.813 nan 8.310 nan 0.000 0.567 18 P HA -0.222 nan 4.420 nan 0.000 0.019 18 P C -0.073 177.279 177.300 0.088 0.000 0.888 18 P CA 0.876 64.008 63.100 0.053 0.000 1.033 18 P CB -1.630 30.078 31.700 0.014 0.000 1.903 19 M N -3.323 116.352 119.600 0.124 0.000 2.621 19 M HA -0.155 4.321 4.480 -0.007 0.000 0.511 19 M C -0.003 176.414 176.300 0.195 0.000 1.534 19 M CA 0.369 55.771 55.300 0.169 0.000 0.989 19 M CB -1.593 31.116 32.600 0.182 0.000 1.872 19 M HN -0.015 nan 8.290 nan 0.000 0.513 20 Y N 6.028 126.353 120.300 0.042 0.000 2.839 20 Y HA -0.112 4.435 4.550 -0.005 0.000 0.397 20 Y C -1.650 174.235 175.900 -0.025 0.000 1.089 20 Y CA 0.094 58.190 58.100 -0.008 0.000 1.553 20 Y CB -0.086 38.365 38.460 -0.015 0.000 1.015 20 Y HN 0.725 nan 8.280 nan 0.000 0.528 21 P HA 0.346 nan 4.420 nan 0.000 0.262 21 P C 0.183 177.625 177.300 0.236 0.000 1.651 21 P CA 0.741 63.979 63.100 0.229 0.000 1.119 21 P CB 0.095 31.850 31.700 0.091 0.000 1.552 22 G N 1.880 110.883 108.800 0.339 0.000 2.730 22 G HA2 -0.111 3.845 3.960 -0.007 0.000 0.686 22 G HA3 -0.111 3.845 3.960 -0.007 0.000 0.686 22 G C -3.116 171.781 174.900 -0.006 0.000 1.343 22 G CA -0.983 44.102 45.100 -0.024 0.000 0.826 22 G HN 0.133 nan 8.290 nan 0.000 0.582 23 P HA 0.397 nan 4.420 nan 0.000 0.269 23 P C 0.444 177.651 177.300 -0.155 0.000 1.209 23 P CA 0.798 63.701 63.100 -0.327 0.000 0.776 23 P CB 1.125 32.523 31.700 -0.504 0.000 0.876 24 T N -1.848 112.645 114.554 -0.101 0.000 2.804 24 T HA 0.373 4.720 4.350 -0.007 0.000 0.290 24 T C 1.094 175.782 174.700 -0.019 0.000 1.099 24 T CA -0.835 61.260 62.100 -0.008 0.000 1.011 24 T CB 1.488 70.344 68.868 -0.020 0.000 1.291 24 T HN 0.134 nan 8.240 nan 0.000 0.523 25 K N 0.277 120.678 120.400 0.003 0.000 2.032 25 K HA -0.102 4.214 4.320 -0.007 0.000 0.209 25 K C 1.412 177.968 176.600 -0.073 0.000 1.048 25 K CA 2.039 58.304 56.287 -0.036 0.000 0.927 25 K CB -0.189 32.273 32.500 -0.064 0.000 0.712 25 K HN 0.578 nan 8.250 nan 0.000 0.441 26 D N 0.290 120.648 120.400 -0.070 0.000 2.363 26 D HA -0.090 4.546 4.640 -0.007 0.000 0.220 26 D C 0.118 176.369 176.300 -0.082 0.000 0.994 26 D CA 0.922 54.877 54.000 -0.076 0.000 0.890 26 D CB 0.135 40.894 40.800 -0.068 0.000 0.906 26 D HN 0.157 nan 8.370 nan 0.000 0.530 27 D N 0.217 120.561 120.400 -0.093 0.000 2.945 27 D HA 0.133 4.769 4.640 -0.007 0.000 0.340 27 D C -2.576 173.653 176.300 -0.118 0.000 1.240 27 D CA -1.730 52.197 54.000 -0.121 0.000 0.749 27 D CB 1.087 41.778 40.800 -0.181 0.000 1.217 27 D HN -0.098 nan 8.370 nan 0.000 0.514 28 P HA 0.345 nan 4.420 nan 0.000 0.275 28 P C -0.717 176.551 177.300 -0.052 0.000 1.266 28 P CA -0.707 62.358 63.100 -0.058 0.000 0.793 28 P CB 1.394 33.089 31.700 -0.010 0.000 1.074 29 L N -0.769 120.430 121.223 -0.041 0.000 2.472 29 L HA 0.487 4.823 4.340 -0.007 0.000 0.260 29 L C -1.006 175.886 176.870 0.036 0.000 0.963 29 L CA -0.038 54.799 54.840 -0.005 0.000 0.829 29 L CB 2.214 44.234 42.059 -0.065 0.000 1.348 29 L HN 0.270 nan 8.230 nan 0.000 0.408 30 T N 3.110 117.714 114.554 0.084 0.000 2.770 30 T HA 0.614 4.960 4.350 -0.007 0.000 0.283 30 T C -0.722 174.071 174.700 0.155 0.000 0.988 30 T CA -0.420 61.736 62.100 0.095 0.000 0.957 30 T CB 1.413 70.327 68.868 0.077 0.000 0.930 30 T HN 0.314 nan 8.240 nan 0.000 0.443 31 V N 3.913 123.910 119.914 0.137 0.000 2.394 31 V HA 0.403 4.519 4.120 -0.007 0.000 0.282 31 V C 0.453 176.622 176.094 0.124 0.000 1.031 31 V CA -0.659 61.748 62.300 0.179 0.000 0.881 31 V CB 1.608 33.505 31.823 0.123 0.000 0.982 31 V HN 0.957 nan 8.190 nan 0.000 0.451 32 T N 6.843 121.475 114.554 0.131 0.000 2.767 32 T HA 0.590 4.936 4.350 -0.007 0.000 0.288 32 T C -0.294 174.413 174.700 0.012 0.000 0.963 32 T CA -0.229 61.906 62.100 0.059 0.000 1.019 32 T CB 0.702 69.596 68.868 0.043 0.000 0.923 32 T HN 0.330 nan 8.240 nan 0.000 0.468 33 L N 2.631 123.826 121.223 -0.047 0.000 2.325 33 L HA 0.803 5.139 4.340 -0.007 0.000 0.278 33 L C 0.575 177.312 176.870 -0.221 0.000 1.023 33 L CA -0.643 54.088 54.840 -0.181 0.000 0.811 33 L CB 1.762 43.705 42.059 -0.194 0.000 1.249 33 L HN 0.793 nan 8.230 nan 0.000 0.431 34 G N 1.764 110.334 108.800 -0.384 0.000 2.659 34 G HA2 0.675 4.631 3.960 -0.007 0.000 0.296 34 G HA3 0.675 4.631 3.960 -0.007 0.000 0.296 34 G C -1.800 172.756 174.900 -0.574 0.000 1.369 34 G CA -0.338 44.581 45.100 -0.302 0.000 0.937 34 G HN 0.250 nan 8.290 nan 0.000 0.485 35 F N 0.502 120.369 119.950 -0.137 0.000 2.467 35 F HA 0.474 4.996 4.527 -0.008 0.000 0.336 35 F C 0.527 176.292 175.800 -0.057 0.000 1.123 35 F CA -0.611 57.302 58.000 -0.145 0.000 0.964 35 F CB 2.887 41.708 39.000 -0.298 0.000 1.136 35 F HN 0.210 nan 8.300 nan 0.000 0.447 36 T N 5.130 119.773 114.554 0.148 0.000 2.781 36 T HA 0.326 4.672 4.350 -0.007 0.000 0.305 36 T C -0.610 174.122 174.700 0.053 0.000 1.001 36 T CA -0.340 61.804 62.100 0.073 0.000 0.950 36 T CB 0.381 69.268 68.868 0.032 0.000 0.955 36 T HN 0.302 nan 8.240 nan 0.000 0.471 37 L N 4.214 125.492 121.223 0.092 0.000 2.281 37 L HA 0.333 4.669 4.340 -0.007 0.000 0.285 37 L C 1.092 178.055 176.870 0.155 0.000 1.074 37 L CA 0.460 55.389 54.840 0.149 0.000 0.817 37 L CB 0.826 42.974 42.059 0.149 0.000 1.168 37 L HN 0.630 nan 8.230 nan 0.000 0.434 38 Q N 1.707 121.520 119.800 0.021 0.000 2.287 38 Q HA 0.150 4.487 4.340 -0.007 0.000 0.201 38 Q C -0.462 175.328 176.000 -0.349 0.000 0.946 38 Q CA 0.521 56.231 55.803 -0.155 0.000 0.868 38 Q CB 0.726 29.307 28.738 -0.262 0.000 0.967 38 Q HN 0.691 nan 8.270 nan 0.000 0.516 39 D N -0.912 119.377 120.400 -0.186 0.000 2.927 39 D HA 0.295 4.931 4.640 -0.007 0.000 0.219 39 D C -1.466 174.872 176.300 0.064 0.000 1.248 39 D CA -0.409 53.447 54.000 -0.240 0.000 0.861 39 D CB 1.618 42.322 40.800 -0.161 0.000 1.677 39 D HN -0.006 nan 8.370 nan 0.000 0.511 40 I N 3.976 124.662 120.570 0.192 0.000 2.281 40 I HA 0.124 4.290 4.170 -0.007 0.000 0.293 40 I C 1.439 177.657 176.117 0.168 0.000 1.085 40 I CA -0.509 60.850 61.300 0.098 0.000 1.257 40 I CB 1.404 39.358 38.000 -0.077 0.000 1.430 40 I HN 0.259 nan 8.210 nan 0.000 0.489 41 V N 5.137 125.108 119.914 0.096 0.000 2.346 41 V HA -0.018 4.098 4.120 -0.007 0.000 0.244 41 V C 0.945 177.154 176.094 0.191 0.000 1.037 41 V CA 1.350 63.725 62.300 0.126 0.000 1.029 41 V CB -0.354 31.504 31.823 0.058 0.000 0.663 41 V HN 0.650 nan 8.190 nan 0.000 0.454 42 K N -0.276 120.185 120.400 0.102 0.000 2.525 42 K HA 0.652 4.968 4.320 -0.007 0.000 0.254 42 K C -1.646 174.936 176.600 -0.030 0.000 0.934 42 K CA -0.315 56.036 56.287 0.107 0.000 0.802 42 K CB 2.261 34.799 32.500 0.063 0.000 1.295 42 K HN 0.180 nan 8.250 nan 0.000 0.433 43 A N 3.439 126.269 122.820 0.017 0.000 2.360 43 A HA 0.228 4.544 4.320 -0.007 0.000 0.309 43 A C -1.018 176.589 177.584 0.038 0.000 1.311 43 A CA -0.578 51.433 52.037 -0.044 0.000 0.805 43 A CB 0.599 19.548 19.000 -0.085 0.000 1.144 43 A HN 0.641 nan 8.150 nan 0.000 0.486 44 D N 2.799 123.198 120.400 -0.002 0.000 2.365 44 D HA 0.166 4.802 4.640 -0.007 0.000 0.237 44 D C 1.289 177.589 176.300 0.000 0.000 1.190 44 D CA 0.533 54.538 54.000 0.009 0.000 0.867 44 D CB 1.022 41.820 40.800 -0.004 0.000 1.050 44 D HN 0.464 nan 8.370 nan 0.000 0.491 45 S N 1.334 117.045 115.700 0.018 0.000 2.527 45 S HA -0.111 4.355 4.470 -0.007 0.000 0.222 45 S C 1.636 176.237 174.600 0.002 0.000 0.985 45 S CA 0.455 58.660 58.200 0.010 0.000 0.921 45 S CB -0.057 63.156 63.200 0.022 0.000 0.772 45 S HN 0.348 nan 8.310 nan 0.000 0.529 46 S N 1.243 116.946 115.700 0.004 0.000 2.558 46 S HA 0.047 4.513 4.470 -0.007 0.000 0.217 46 S C 1.435 176.032 174.600 -0.005 0.000 0.975 46 S CA 0.582 58.783 58.200 0.001 0.000 0.912 46 S CB -0.454 62.749 63.200 0.005 0.000 0.776 46 S HN 0.737 nan 8.310 nan 0.000 0.526 47 T N -2.320 112.228 114.554 -0.011 0.000 3.087 47 T HA 0.275 4.621 4.350 -0.007 0.000 0.283 47 T C 0.015 174.697 174.700 -0.031 0.000 0.956 47 T CA -0.386 61.704 62.100 -0.017 0.000 0.894 47 T CB -0.408 68.450 68.868 -0.016 0.000 1.160 47 T HN 0.168 nan 8.240 nan 0.000 0.532 48 N N 2.348 121.026 118.700 -0.037 0.000 2.705 48 N HA -0.135 4.601 4.740 -0.007 0.000 0.255 48 N C -0.877 174.570 175.510 -0.104 0.000 1.008 48 N CA 0.929 53.943 53.050 -0.060 0.000 0.742 48 N CB -1.126 37.332 38.487 -0.047 0.000 0.906 48 N HN 0.763 nan 8.380 nan 0.000 0.541 49 E N -0.534 119.597 120.200 -0.115 0.000 2.222 49 E HA 0.616 4.963 4.350 -0.007 0.000 0.267 49 E C -0.544 175.923 176.600 -0.222 0.000 0.884 49 E CA -0.817 55.481 56.400 -0.169 0.000 0.764 49 E CB 2.335 31.982 29.700 -0.089 0.000 1.169 49 E HN -0.055 nan 8.360 nan 0.000 0.413 50 V N 2.616 122.284 119.914 -0.409 0.000 2.680 50 V HA 0.256 4.372 4.120 -0.007 0.000 0.309 50 V C -1.131 174.855 176.094 -0.180 0.000 1.052 50 V CA -0.867 61.210 62.300 -0.371 0.000 0.908 50 V CB 2.152 33.664 31.823 -0.518 0.000 1.001 50 V HN 0.636 nan 8.190 nan 0.000 0.431 51 D N 4.610 124.974 120.400 -0.060 0.000 2.349 51 D HA 0.590 5.226 4.640 -0.007 0.000 0.232 51 D C -0.554 175.799 176.300 0.088 0.000 1.071 51 D CA -0.016 54.018 54.000 0.056 0.000 0.832 51 D CB 1.376 42.194 40.800 0.031 0.000 1.086 51 D HN 0.271 nan 8.370 nan 0.000 0.504 52 L N 1.407 122.748 121.223 0.197 0.000 2.334 52 L HA 0.655 4.991 4.340 -0.007 0.000 0.273 52 L C -0.441 176.518 176.870 0.147 0.000 1.013 52 L CA -1.259 53.702 54.840 0.202 0.000 0.816 52 L CB 1.915 44.159 42.059 0.308 0.000 1.278 52 L HN -0.003 nan 8.230 nan 0.000 0.431 53 V N 2.620 122.586 119.914 0.087 0.000 2.409 53 V HA 0.499 4.615 4.120 -0.007 0.000 0.291 53 V C -0.998 175.101 176.094 0.009 0.000 1.020 53 V CA -0.526 61.745 62.300 -0.049 0.000 0.848 53 V CB 1.309 33.087 31.823 -0.075 0.000 0.990 53 V HN 0.667 nan 8.190 nan 0.000 0.430 54 Y N 2.491 122.805 120.300 0.024 0.000 2.625 54 Y HA 0.721 5.270 4.550 -0.002 0.000 0.338 54 Y C -1.385 174.600 175.900 0.141 0.000 1.123 54 Y CA -1.964 56.143 58.100 0.013 0.000 1.046 54 Y CB 1.332 39.854 38.460 0.103 0.000 1.299 54 Y HN 0.482 nan 8.280 nan 0.000 0.464 55 Y N 1.043 121.464 120.300 0.203 0.000 2.328 55 Y HA 0.317 4.862 4.550 -0.009 0.000 0.337 55 Y C 0.050 176.016 175.900 0.110 0.000 1.008 55 Y CA -0.945 57.193 58.100 0.063 0.000 1.129 55 Y CB 1.646 40.101 38.460 -0.007 0.000 1.185 55 Y HN 0.641 nan 8.280 nan 0.000 0.476 56 E N 4.867 125.165 120.200 0.164 0.000 2.092 56 E HA 0.082 4.428 4.350 -0.007 0.000 0.271 56 E C -1.026 175.410 176.600 -0.274 0.000 0.919 56 E CA -0.644 55.656 56.400 -0.167 0.000 0.760 56 E CB 1.006 30.680 29.700 -0.044 0.000 1.106 56 E HN 0.659 nan 8.360 nan 0.000 0.408 57 Q N 4.669 124.275 119.800 -0.322 0.000 2.303 57 Q HA 0.197 4.533 4.340 -0.007 0.000 0.257 57 Q C -1.042 174.855 176.000 -0.172 0.000 0.941 57 Q CA -0.423 55.254 55.803 -0.210 0.000 0.931 57 Q CB 1.101 29.755 28.738 -0.140 0.000 1.215 57 Q HN 0.527 nan 8.270 nan 0.000 0.437 58 Q N 3.150 122.926 119.800 -0.041 0.000 2.337 58 Q HA 0.569 4.905 4.340 -0.007 0.000 0.266 58 Q C -1.089 175.058 176.000 0.244 0.000 1.023 58 Q CA -0.729 55.168 55.803 0.157 0.000 0.829 58 Q CB 2.575 31.521 28.738 0.346 0.000 1.306 58 Q HN 0.486 nan 8.270 nan 0.000 0.449 59 R N 1.896 122.579 120.500 0.306 0.000 2.604 59 R HA 0.564 4.900 4.340 -0.007 0.000 0.281 59 R C -1.897 174.658 176.300 0.425 0.000 1.020 59 R CA -0.481 55.727 56.100 0.180 0.000 0.899 59 R CB 1.702 32.022 30.300 0.035 0.000 1.205 59 R HN 0.804 nan 8.270 nan 0.000 0.450 60 W N 1.564 122.893 121.300 0.048 0.000 3.005 60 W HA 0.537 5.192 4.660 -0.008 0.000 0.343 60 W C -1.898 174.646 176.519 0.041 0.000 1.243 60 W CA -0.979 56.404 57.345 0.063 0.000 1.186 60 W CB 0.978 30.519 29.460 0.135 0.000 1.453 60 W HN 0.319 nan 8.180 nan 0.000 0.575 61 K N 2.019 122.542 120.400 0.204 0.000 2.471 61 K HA 0.628 4.944 4.320 -0.007 0.000 0.252 61 K C -1.823 174.874 176.600 0.162 0.000 0.938 61 K CA -0.609 55.714 56.287 0.059 0.000 0.796 61 K CB 1.400 33.907 32.500 0.012 0.000 1.161 61 K HN 0.713 nan 8.250 nan 0.000 0.425 62 L N 4.044 125.355 121.223 0.147 0.000 2.341 62 L HA 0.338 4.674 4.340 -0.007 0.000 0.278 62 L C 0.949 177.893 176.870 0.124 0.000 1.005 62 L CA -1.034 53.932 54.840 0.209 0.000 0.818 62 L CB 1.616 43.885 42.059 0.350 0.000 1.259 62 L HN 0.690 nan 8.230 nan 0.000 0.418 63 N N 0.896 119.647 118.700 0.085 0.000 2.137 63 N HA -0.164 4.572 4.740 -0.007 0.000 0.190 63 N C 1.695 177.263 175.510 0.096 0.000 1.017 63 N CA 1.742 54.827 53.050 0.057 0.000 0.859 63 N CB 0.028 38.527 38.487 0.020 0.000 1.002 63 N HN 0.731 nan 8.380 nan 0.000 0.428 64 S N -0.481 115.300 115.700 0.135 0.000 2.603 64 S HA 0.082 4.548 4.470 -0.007 0.000 0.229 64 S C 1.471 176.199 174.600 0.214 0.000 0.972 64 S CA 0.269 58.570 58.200 0.169 0.000 0.935 64 S CB -0.147 63.172 63.200 0.198 0.000 0.769 64 S HN 0.250 nan 8.310 nan 0.000 0.536 65 L N 0.162 121.514 121.223 0.215 0.000 2.808 65 L HA 0.411 4.747 4.340 -0.007 0.000 0.246 65 L C 0.501 177.560 176.870 0.315 0.000 1.153 65 L CA -0.161 54.845 54.840 0.276 0.000 0.956 65 L CB -0.049 42.146 42.059 0.228 0.000 1.270 65 L HN 0.285 nan 8.230 nan 0.000 0.528 66 M N 0.612 120.329 119.600 0.196 0.000 2.243 66 M HA 0.154 4.630 4.480 -0.007 0.000 0.341 66 M C -0.639 175.849 176.300 0.313 0.000 1.130 66 M CA 0.496 55.866 55.300 0.116 0.000 1.162 66 M CB 0.637 33.270 32.600 0.055 0.000 1.497 66 M HN 0.164 nan 8.290 nan 0.000 0.456 67 W N 1.362 122.717 121.300 0.092 0.000 3.066 67 W HA 0.481 5.137 4.660 -0.007 0.000 0.330 67 W C -1.992 174.630 176.519 0.172 0.000 1.253 67 W CA -1.049 56.355 57.345 0.099 0.000 1.187 67 W CB 0.486 29.903 29.460 -0.073 0.000 1.434 67 W HN 0.418 nan 8.180 nan 0.000 0.572 68 D N 2.476 123.140 120.400 0.440 0.000 2.359 68 D HA 0.383 5.019 4.640 -0.007 0.000 0.230 68 D C -1.491 175.078 176.300 0.449 0.000 1.118 68 D CA -2.513 51.658 54.000 0.285 0.000 0.844 68 D CB 1.953 42.884 40.800 0.218 0.000 1.059 68 D HN 0.051 nan 8.370 nan 0.000 0.493 69 P HA -0.147 nan 4.420 nan 0.000 0.218 69 P C 0.839 178.281 177.300 0.236 0.000 1.146 69 P CA 0.819 64.099 63.100 0.300 0.000 0.820 69 P CB 0.295 31.975 31.700 -0.033 0.000 0.778 70 N N -0.532 118.256 118.700 0.146 0.000 2.289 70 N HA -0.131 4.605 4.740 -0.007 0.000 0.184 70 N C 1.389 176.944 175.510 0.074 0.000 1.016 70 N CA 1.058 54.160 53.050 0.088 0.000 0.872 70 N CB -0.423 38.096 38.487 0.054 0.000 0.973 70 N HN 0.360 nan 8.380 nan 0.000 0.433 71 E N -1.219 119.046 120.200 0.109 0.000 2.442 71 E HA 0.008 4.354 4.350 -0.007 0.000 0.195 71 E C -0.227 176.176 176.600 -0.328 0.000 1.030 71 E CA 0.292 56.631 56.400 -0.102 0.000 0.869 71 E CB 0.215 29.834 29.700 -0.135 0.000 0.857 71 E HN 0.407 nan 8.360 nan 0.000 0.505 72 Y N -0.184 120.165 120.300 0.082 0.000 2.516 72 Y HA 0.304 4.850 4.550 -0.006 0.000 0.341 72 Y C 0.787 176.694 175.900 0.013 0.000 0.912 72 Y CA -0.523 57.587 58.100 0.017 0.000 1.167 72 Y CB 1.189 39.607 38.460 -0.070 0.000 1.195 72 Y HN -0.009 nan 8.280 nan 0.000 0.610 73 G N 1.568 110.416 108.800 0.081 0.000 2.356 73 G HA2 -0.410 3.546 3.960 -0.007 0.000 0.296 73 G HA3 -0.410 3.546 3.960 -0.007 0.000 0.296 73 G C 0.442 175.365 174.900 0.038 0.000 1.022 73 G CA 0.746 45.857 45.100 0.018 0.000 0.961 73 G HN 0.711 nan 8.290 nan 0.000 0.510 74 N N -2.382 116.369 118.700 0.085 0.000 2.713 74 N HA -0.204 4.532 4.740 -0.007 0.000 0.251 74 N C 0.691 176.271 175.510 0.116 0.000 1.117 74 N CA 1.522 54.619 53.050 0.078 0.000 0.770 74 N CB -1.370 37.134 38.487 0.029 0.000 1.137 74 N HN 0.818 nan 8.380 nan 0.000 0.566 75 I N 0.726 121.409 120.570 0.188 0.000 2.598 75 I HA -0.038 4.128 4.170 -0.007 0.000 0.284 75 I C 1.770 178.150 176.117 0.439 0.000 1.140 75 I CA 0.840 62.286 61.300 0.244 0.000 1.420 75 I CB 0.696 38.797 38.000 0.169 0.000 1.387 75 I HN 0.264 nan 8.210 nan 0.000 0.553 76 T N 0.027 114.791 114.554 0.351 0.000 2.985 76 T HA 0.177 4.523 4.350 -0.007 0.000 0.254 76 T C -0.092 174.892 174.700 0.474 0.000 1.021 76 T CA -0.215 62.066 62.100 0.303 0.000 0.957 76 T CB 0.108 69.035 68.868 0.098 0.000 1.047 76 T HN 0.700 nan 8.240 nan 0.000 0.511 77 D N 0.818 121.537 120.400 0.532 0.000 2.706 77 D HA 0.394 5.030 4.640 -0.007 0.000 0.227 77 D C -1.066 175.464 176.300 0.384 0.000 1.233 77 D CA -0.895 53.361 54.000 0.426 0.000 0.768 77 D CB 0.733 41.630 40.800 0.160 0.000 1.490 77 D HN 0.342 nan 8.370 nan 0.000 0.458 78 F N -1.414 118.639 119.950 0.171 0.000 2.626 78 F HA 0.833 5.355 4.527 -0.007 0.000 0.311 78 F C -0.761 175.058 175.800 0.032 0.000 1.088 78 F CA -1.184 56.845 58.000 0.050 0.000 0.949 78 F CB 1.390 40.366 39.000 -0.040 0.000 1.322 78 F HN 0.050 nan 8.300 nan 0.000 0.461 79 R N 1.100 121.694 120.500 0.157 0.000 2.349 79 R HA 0.702 5.038 4.340 -0.007 0.000 0.299 79 R C -0.580 175.832 176.300 0.187 0.000 1.027 79 R CA -0.451 55.688 56.100 0.065 0.000 0.958 79 R CB 1.505 31.838 30.300 0.055 0.000 1.047 79 R HN 0.906 nan 8.270 nan 0.000 0.468 80 T N 0.173 114.784 114.554 0.095 0.000 2.883 80 T HA 0.324 4.671 4.350 -0.007 0.000 0.301 80 T C -0.819 173.901 174.700 0.035 0.000 1.158 80 T CA -0.581 61.601 62.100 0.136 0.000 1.007 80 T CB 1.234 70.268 68.868 0.276 0.000 1.186 80 T HN 0.505 nan 8.240 nan 0.000 0.499 81 S N 1.645 117.359 115.700 0.024 0.000 2.549 81 S HA 0.356 4.822 4.470 -0.007 0.000 0.286 81 S C 1.624 176.178 174.600 -0.077 0.000 1.314 81 S CA 0.185 58.373 58.200 -0.020 0.000 1.062 81 S CB 0.323 63.514 63.200 -0.015 0.000 0.865 81 S HN 0.882 nan 8.310 nan 0.000 0.498 82 A N 4.520 127.249 122.820 -0.152 0.000 2.070 82 A HA 0.155 4.471 4.320 -0.007 0.000 0.220 82 A C 2.200 179.650 177.584 -0.223 0.000 1.159 82 A CA 1.510 53.359 52.037 -0.312 0.000 0.656 82 A CB -1.014 17.604 19.000 -0.637 0.000 0.800 82 A HN 1.253 nan 8.150 nan 0.000 0.453 83 A N -0.465 122.272 122.820 -0.139 0.000 2.167 83 A HA -0.004 4.312 4.320 -0.007 0.000 0.214 83 A C 1.333 178.856 177.584 -0.100 0.000 1.151 83 A CA 1.245 53.215 52.037 -0.112 0.000 0.735 83 A CB -0.233 18.720 19.000 -0.078 0.000 0.802 83 A HN 0.398 nan 8.150 nan 0.000 0.467 84 D N -0.164 120.184 120.400 -0.086 0.000 2.347 84 D HA 0.138 4.774 4.640 -0.007 0.000 0.213 84 D C 0.723 176.981 176.300 -0.071 0.000 0.985 84 D CA 0.658 54.606 54.000 -0.087 0.000 0.879 84 D CB 0.102 40.882 40.800 -0.034 0.000 0.919 84 D HN 0.724 nan 8.370 nan 0.000 0.526 85 I N -4.586 115.957 120.570 -0.045 0.000 2.969 85 I HA 0.459 4.625 4.170 -0.007 0.000 0.307 85 I C -0.763 175.374 176.117 0.034 0.000 1.149 85 I CA -1.535 59.782 61.300 0.029 0.000 1.008 85 I CB 1.810 39.863 38.000 0.087 0.000 1.232 85 I HN -0.250 nan 8.210 nan 0.000 0.435 86 W N 4.372 125.602 121.300 -0.116 0.000 2.223 86 W HA 0.480 5.137 4.660 -0.004 0.000 0.334 86 W C -0.349 176.085 176.519 -0.141 0.000 1.334 86 W CA 0.863 58.098 57.345 -0.185 0.000 1.246 86 W CB 0.819 30.043 29.460 -0.393 0.000 1.184 86 W HN 0.777 nan 8.180 nan 0.000 0.563 87 T N 4.834 118.747 114.554 -1.068 0.000 2.906 87 T HA 0.564 4.910 4.350 -0.007 0.000 0.295 87 T C -2.639 170.915 174.700 -1.909 0.000 1.061 87 T CA -2.130 59.253 62.100 -1.194 0.000 1.000 87 T CB 1.676 70.192 68.868 -0.587 0.000 1.103 87 T HN 0.313 nan 8.240 nan 0.000 0.486 88 P HA 0.252 nan 4.420 nan 0.000 0.277 88 P C -0.408 176.629 177.300 -0.437 0.000 1.240 88 P CA -0.254 62.242 63.100 -1.006 0.000 0.798 88 P CB 0.580 31.938 31.700 -0.570 0.000 0.979 89 D N 2.006 122.321 120.400 -0.142 0.000 3.134 89 D HA 0.059 4.695 4.640 -0.007 0.000 0.248 89 D C 0.123 176.507 176.300 0.140 0.000 1.273 89 D CA -0.276 53.734 54.000 0.017 0.000 0.904 89 D CB -0.577 40.300 40.800 0.129 0.000 1.089 89 D HN 0.086 nan 8.370 nan 0.000 0.478 90 I N 1.588 122.220 120.570 0.103 0.000 2.505 90 I HA 0.109 4.275 4.170 -0.007 0.000 0.287 90 I C 0.476 176.737 176.117 0.240 0.000 1.104 90 I CA 0.181 61.594 61.300 0.187 0.000 1.387 90 I CB 0.099 38.185 38.000 0.143 0.000 1.404 90 I HN -0.005 nan 8.210 nan 0.000 0.528 91 T N 4.652 119.382 114.554 0.292 0.000 2.907 91 T HA 0.653 4.999 4.350 -0.007 0.000 0.292 91 T C 0.085 174.821 174.700 0.060 0.000 1.043 91 T CA -0.706 61.536 62.100 0.237 0.000 1.003 91 T CB 2.101 71.135 68.868 0.277 0.000 1.084 91 T HN 0.654 nan 8.240 nan 0.000 0.483 92 A N 1.234 123.951 122.820 -0.172 0.000 2.450 92 A HA 0.438 4.754 4.320 -0.007 0.000 0.255 92 A C 0.244 177.792 177.584 -0.060 0.000 1.096 92 A CA -0.236 51.423 52.037 -0.630 0.000 0.778 92 A CB -0.169 18.414 19.000 -0.695 0.000 1.031 92 A HN 0.886 nan 8.150 nan 0.000 0.494 93 Y N 1.543 121.749 120.300 -0.157 0.000 2.475 93 Y HA 0.001 4.546 4.550 -0.007 0.000 0.289 93 Y C 1.829 177.760 175.900 0.052 0.000 1.121 93 Y CA 0.916 59.053 58.100 0.062 0.000 1.257 93 Y CB -0.116 38.363 38.460 0.033 0.000 1.026 93 Y HN 0.706 nan 8.280 nan 0.000 0.555 94 S N -1.113 114.665 115.700 0.130 0.000 2.668 94 S HA 0.265 4.731 4.470 -0.007 0.000 0.244 94 S C 0.149 174.828 174.600 0.133 0.000 1.140 94 S CA -0.597 57.680 58.200 0.129 0.000 1.134 94 S CB -0.452 62.832 63.200 0.140 0.000 0.954 94 S HN 0.142 nan 8.310 nan 0.000 0.490 95 S N 1.182 116.937 115.700 0.092 0.000 2.603 95 S HA 0.441 4.907 4.470 -0.007 0.000 0.268 95 S C 0.978 175.627 174.600 0.081 0.000 1.317 95 S CA 0.169 58.432 58.200 0.105 0.000 1.012 95 S CB 0.958 64.190 63.200 0.054 0.000 0.926 95 S HN 0.581 nan 8.310 nan 0.000 0.539 96 T N -1.904 112.696 114.554 0.076 0.000 3.003 96 T HA 0.383 4.729 4.350 -0.007 0.000 0.261 96 T C 0.373 175.089 174.700 0.026 0.000 1.003 96 T CA -0.495 61.630 62.100 0.040 0.000 0.917 96 T CB -0.002 68.880 68.868 0.025 0.000 1.084 96 T HN 0.499 nan 8.240 nan 0.000 0.522 97 R N 1.352 121.871 120.500 0.032 0.000 2.740 97 R HA 0.535 4.871 4.340 -0.007 0.000 0.273 97 R C -3.282 173.025 176.300 0.013 0.000 0.998 97 R CA -2.184 53.926 56.100 0.018 0.000 0.900 97 R CB 0.786 31.099 30.300 0.022 0.000 1.223 97 R HN 0.048 nan 8.270 nan 0.000 0.466 98 P HA 0.045 nan 4.420 nan 0.000 0.264 98 P C -0.037 177.267 177.300 0.005 0.000 1.193 98 P CA -0.236 62.856 63.100 -0.013 0.000 0.763 98 P CB 0.424 32.110 31.700 -0.023 0.000 0.810 99 V N 4.249 124.173 119.914 0.016 0.000 2.814 99 V HA -0.107 4.010 4.120 -0.007 0.000 0.307 99 V C 0.779 176.879 176.094 0.009 0.000 1.089 99 V CA 0.719 63.039 62.300 0.035 0.000 1.212 99 V CB -0.111 31.753 31.823 0.068 0.000 0.912 99 V HN 0.527 nan 8.190 nan 0.000 0.497 100 Q N 2.827 122.625 119.800 -0.004 0.000 2.307 100 Q HA 0.474 4.810 4.340 -0.007 0.000 0.262 100 Q C -1.008 174.970 176.000 -0.037 0.000 0.961 100 Q CA -0.668 55.124 55.803 -0.018 0.000 0.882 100 Q CB 2.213 30.940 28.738 -0.019 0.000 1.264 100 Q HN 0.587 nan 8.270 nan 0.000 0.446 101 V N 4.909 124.807 119.914 -0.026 0.000 2.432 101 V HA 0.084 4.200 4.120 -0.007 0.000 0.271 101 V C 0.855 176.927 176.094 -0.038 0.000 1.046 101 V CA 0.175 62.455 62.300 -0.033 0.000 0.945 101 V CB 0.802 32.622 31.823 -0.005 0.000 0.992 101 V HN 0.798 nan 8.190 nan 0.000 0.471 102 L N 3.626 124.817 121.223 -0.054 0.000 2.513 102 L HA 0.180 4.516 4.340 -0.007 0.000 0.222 102 L C 1.092 177.936 176.870 -0.044 0.000 1.096 102 L CA 0.312 55.125 54.840 -0.045 0.000 0.857 102 L CB 0.270 42.303 42.059 -0.043 0.000 1.026 102 L HN 0.777 nan 8.230 nan 0.000 0.469 103 S N -1.414 114.252 115.700 -0.057 0.000 2.689 103 S HA 0.679 5.145 4.470 -0.007 0.000 0.306 103 S C -2.633 171.950 174.600 -0.028 0.000 1.104 103 S CA -1.424 56.736 58.200 -0.066 0.000 0.973 103 S CB 1.343 64.465 63.200 -0.131 0.000 1.121 103 S HN -0.219 nan 8.310 nan 0.000 0.523 104 P HA 0.197 nan 4.420 nan 0.000 0.269 104 P C -0.794 176.552 177.300 0.077 0.000 1.217 104 P CA -0.219 62.892 63.100 0.018 0.000 0.783 104 P CB 0.218 31.924 31.700 0.009 0.000 0.898 105 Q N 1.940 121.805 119.800 0.108 0.000 2.810 105 Q HA 0.346 4.682 4.340 -0.007 0.000 0.236 105 Q C -0.330 175.744 176.000 0.123 0.000 1.278 105 Q CA 0.233 56.161 55.803 0.208 0.000 1.065 105 Q CB -0.146 28.660 28.738 0.113 0.000 1.364 105 Q HN 0.465 nan 8.270 nan 0.000 0.570 106 I N 0.435 121.116 120.570 0.185 0.000 2.498 106 I HA 0.624 4.790 4.170 -0.007 0.000 0.290 106 I C -0.336 175.856 176.117 0.125 0.000 1.032 106 I CA -1.067 60.280 61.300 0.079 0.000 1.073 106 I CB 2.050 40.079 38.000 0.048 0.000 1.251 106 I HN 0.214 nan 8.210 nan 0.000 0.426 107 A N 5.670 128.487 122.820 -0.005 0.000 2.311 107 A HA 0.862 5.178 4.320 -0.007 0.000 0.334 107 A C -0.815 176.705 177.584 -0.106 0.000 1.139 107 A CA -0.564 51.457 52.037 -0.027 0.000 0.830 107 A CB 1.646 20.549 19.000 -0.161 0.000 1.234 107 A HN 0.431 nan 8.150 nan 0.000 0.483 108 V N 1.674 121.498 119.914 -0.151 0.000 2.384 108 V HA 0.426 4.543 4.120 -0.007 0.000 0.287 108 V C -0.435 175.463 176.094 -0.327 0.000 1.020 108 V CA -0.430 61.742 62.300 -0.212 0.000 0.850 108 V CB 1.272 33.015 31.823 -0.132 0.000 0.987 108 V HN 0.625 nan 8.190 nan 0.000 0.436 109 V N 4.183 123.789 119.914 -0.514 0.000 2.483 109 V HA 0.582 4.698 4.120 -0.007 0.000 0.295 109 V C 0.317 176.260 176.094 -0.252 0.000 1.035 109 V CA -0.258 61.737 62.300 -0.508 0.000 0.896 109 V CB 2.011 33.335 31.823 -0.831 0.000 0.986 109 V HN 0.932 nan 8.190 nan 0.000 0.447 110 T N 1.919 116.362 114.554 -0.185 0.000 2.940 110 T HA 0.327 4.673 4.350 -0.007 0.000 0.288 110 T C 1.046 175.405 174.700 -0.569 0.000 1.033 110 T CA -0.140 61.837 62.100 -0.206 0.000 1.033 110 T CB 1.307 70.028 68.868 -0.245 0.000 1.079 110 T HN 0.975 nan 8.240 nan 0.000 0.496 111 H N 0.667 119.136 119.070 -1.002 0.000 2.457 111 H HA -0.093 4.459 4.556 -0.007 0.000 0.297 111 H C 1.428 176.232 175.328 -0.874 0.000 1.092 111 H CA 1.847 56.806 56.048 -1.815 0.000 1.309 111 H CB -0.173 28.663 29.762 -1.544 0.000 1.382 111 H HN 0.561 nan 8.280 nan 0.000 0.535 112 D N -0.098 119.713 120.400 -0.982 0.000 2.363 112 D HA 0.032 4.669 4.640 -0.007 0.000 0.226 112 D C 1.694 177.809 176.300 -0.308 0.000 1.020 112 D CA 0.708 54.376 54.000 -0.554 0.000 0.892 112 D CB -0.441 40.050 40.800 -0.516 0.000 0.900 112 D HN 0.701 nan 8.370 nan 0.000 0.531 113 G N -0.006 108.620 108.800 -0.289 0.000 2.159 113 G HA2 -0.239 3.717 3.960 -0.007 0.000 0.227 113 G HA3 -0.239 3.717 3.960 -0.007 0.000 0.227 113 G C 0.200 175.013 174.900 -0.145 0.000 0.986 113 G CA 0.207 45.239 45.100 -0.114 0.000 0.651 113 G HN 0.743 nan 8.290 nan 0.000 0.523 114 S N -0.432 115.129 115.700 -0.231 0.000 2.537 114 S HA 0.748 5.214 4.470 -0.007 0.000 0.275 114 S C 0.080 174.452 174.600 -0.380 0.000 1.272 114 S CA -0.482 57.553 58.200 -0.276 0.000 1.050 114 S CB 2.787 65.845 63.200 -0.237 0.000 0.961 114 S HN 0.949 nan 8.310 nan 0.000 0.496 115 V N 4.138 123.674 119.914 -0.629 0.000 2.581 115 V HA 0.531 4.647 4.120 -0.007 0.000 0.303 115 V C -0.142 175.508 176.094 -0.740 0.000 1.041 115 V CA -0.703 61.123 62.300 -0.792 0.000 0.907 115 V CB 1.662 32.723 31.823 -1.271 0.000 0.994 115 V HN 1.001 nan 8.190 nan 0.000 0.442 116 M N 4.866 124.195 119.600 -0.453 0.000 2.197 116 M HA 0.558 5.035 4.480 -0.007 0.000 0.301 116 M C -2.086 174.181 176.300 -0.055 0.000 0.987 116 M CA -0.517 54.633 55.300 -0.249 0.000 0.921 116 M CB 1.789 34.290 32.600 -0.165 0.000 1.569 116 M HN 0.669 nan 8.290 nan 0.000 0.431 117 F N 6.771 126.637 119.950 -0.140 0.000 2.539 117 F HA 0.597 5.119 4.527 -0.008 0.000 0.328 117 F C -1.571 174.217 175.800 -0.019 0.000 1.148 117 F CA -1.083 56.898 58.000 -0.031 0.000 0.940 117 F CB 1.018 40.099 39.000 0.134 0.000 1.194 117 F HN 0.455 nan 8.300 nan 0.000 0.438 118 I N 8.466 128.840 120.570 -0.328 0.000 2.750 118 I HA 0.253 4.419 4.170 -0.007 0.000 0.279 118 I C -2.479 173.346 176.117 -0.487 0.000 1.206 118 I CA -1.572 59.496 61.300 -0.386 0.000 1.101 118 I CB 0.866 38.729 38.000 -0.229 0.000 1.431 118 I HN 0.313 nan 8.210 nan 0.000 0.551 119 P HA 0.277 nan 4.420 nan 0.000 0.279 119 P C -0.314 176.836 177.300 -0.251 0.000 1.239 119 P CA -0.168 62.659 63.100 -0.455 0.000 0.789 119 P CB 1.592 32.985 31.700 -0.512 0.000 0.933 120 A N 3.852 126.557 122.820 -0.192 0.000 2.331 120 A HA 0.414 4.730 4.320 -0.007 0.000 0.283 120 A C 0.040 177.543 177.584 -0.135 0.000 1.142 120 A CA -0.243 51.767 52.037 -0.046 0.000 0.812 120 A CB 0.189 19.203 19.000 0.024 0.000 1.074 120 A HN 0.591 nan 8.150 nan 0.000 0.497 121 Q N 0.985 120.609 119.800 -0.293 0.000 2.421 121 Q HA 0.501 4.837 4.340 -0.007 0.000 0.280 121 Q C -0.862 174.890 176.000 -0.413 0.000 1.085 121 Q CA -0.854 54.734 55.803 -0.357 0.000 0.807 121 Q CB 2.733 31.238 28.738 -0.389 0.000 1.405 121 Q HN 0.754 nan 8.270 nan 0.000 0.419 122 R N 1.720 122.098 120.500 -0.203 0.000 2.338 122 R HA 0.528 4.864 4.340 -0.007 0.000 0.317 122 R C -1.629 174.660 176.300 -0.018 0.000 0.968 122 R CA -0.596 55.438 56.100 -0.110 0.000 0.849 122 R CB 0.850 31.121 30.300 -0.049 0.000 1.128 122 R HN 0.587 nan 8.270 nan 0.000 0.448 123 L N 2.625 123.906 121.223 0.096 0.000 2.362 123 L HA 0.447 4.783 4.340 -0.007 0.000 0.275 123 L C -1.158 175.864 176.870 0.253 0.000 0.998 123 L CA -0.004 54.963 54.840 0.212 0.000 0.820 123 L CB 2.350 44.641 42.059 0.386 0.000 1.270 123 L HN 0.472 nan 8.230 nan 0.000 0.415 124 S N 5.213 121.033 115.700 0.199 0.000 2.442 124 S HA 0.749 5.215 4.470 -0.007 0.000 0.297 124 S C -0.818 173.937 174.600 0.257 0.000 1.131 124 S CA -0.356 57.953 58.200 0.182 0.000 1.092 124 S CB 0.327 63.572 63.200 0.075 0.000 0.998 124 S HN 0.517 nan 8.310 nan 0.000 0.478 125 F N 0.302 120.253 119.950 0.002 0.000 2.629 125 F HA 0.680 5.202 4.527 -0.008 0.000 0.316 125 F C -0.730 175.067 175.800 -0.006 0.000 1.081 125 F CA -1.668 56.326 58.000 -0.009 0.000 0.954 125 F CB 0.990 39.973 39.000 -0.030 0.000 1.337 125 F HN 0.249 nan 8.300 nan 0.000 0.474 126 M N 3.137 122.730 119.600 -0.012 0.000 2.268 126 M HA 0.339 4.815 4.480 -0.007 0.000 0.349 126 M C -0.716 175.452 176.300 -0.219 0.000 1.485 126 M CA 0.095 55.336 55.300 -0.098 0.000 1.094 126 M CB 0.381 32.994 32.600 0.023 0.000 1.843 126 M HN 0.731 nan 8.290 nan 0.000 0.460 127 c N 3.805 122.229 118.600 -0.293 0.000 2.947 127 c HA 0.322 4.888 4.570 -0.007 0.000 0.401 127 c C -1.362 172.651 174.090 -0.128 0.000 1.019 127 c CA -1.008 55.176 56.329 -0.242 0.000 1.230 127 c CB 1.321 43.514 42.510 -0.530 0.000 1.644 127 c HN 0.887 nan 8.230 nan 0.000 0.523 128 D N 6.641 127.010 120.400 -0.052 0.000 2.339 128 D HA 0.421 5.057 4.640 -0.007 0.000 0.241 128 D C -1.416 174.866 176.300 -0.031 0.000 1.183 128 D CA -1.761 52.217 54.000 -0.037 0.000 0.859 128 D CB 1.591 42.375 40.800 -0.026 0.000 1.067 128 D HN 0.544 nan 8.370 nan 0.000 0.484 129 P HA 0.079 nan 4.420 nan 0.000 0.256 129 P C -0.150 177.096 177.300 -0.090 0.000 1.384 129 P CA -0.279 62.791 63.100 -0.050 0.000 0.879 129 P CB -0.138 31.576 31.700 0.023 0.000 1.403 130 T N 0.912 115.425 114.554 -0.067 0.000 2.871 130 T HA 0.296 4.642 4.350 -0.007 0.000 0.296 130 T C 1.488 176.134 174.700 -0.089 0.000 0.998 130 T CA 1.630 63.695 62.100 -0.059 0.000 1.162 130 T CB -0.207 68.637 68.868 -0.041 0.000 0.947 130 T HN 0.400 nan 8.240 nan 0.000 0.536 131 G N 2.278 111.034 108.800 -0.073 0.000 2.176 131 G HA2 -0.278 3.678 3.960 -0.007 0.000 0.253 131 G HA3 -0.278 3.678 3.960 -0.007 0.000 0.253 131 G C 1.066 175.897 174.900 -0.115 0.000 0.979 131 G CA 0.204 45.255 45.100 -0.082 0.000 0.641 131 G HN 0.693 nan 8.290 nan 0.000 0.530 132 V N 1.792 121.620 119.914 -0.143 0.000 2.626 132 V HA -0.053 4.063 4.120 -0.007 0.000 0.252 132 V C 2.365 178.446 176.094 -0.022 0.000 1.067 132 V CA 2.773 64.980 62.300 -0.155 0.000 1.081 132 V CB -0.191 31.544 31.823 -0.148 0.000 0.686 132 V HN 0.682 nan 8.190 nan 0.000 0.468 133 D N -0.217 120.178 120.400 -0.008 0.000 2.349 133 D HA -0.013 4.623 4.640 -0.007 0.000 0.224 133 D C 1.130 177.422 176.300 -0.012 0.000 1.029 133 D CA 0.801 54.803 54.000 0.004 0.000 0.879 133 D CB 0.054 40.859 40.800 0.008 0.000 0.906 133 D HN 0.608 nan 8.370 nan 0.000 0.528 134 S N -0.622 115.061 115.700 -0.028 0.000 2.768 134 S HA 0.260 4.726 4.470 -0.007 0.000 0.300 134 S C 1.028 175.610 174.600 -0.030 0.000 1.122 134 S CA -0.676 57.507 58.200 -0.029 0.000 0.995 134 S CB 2.623 65.802 63.200 -0.034 0.000 1.195 134 S HN -0.014 nan 8.310 nan 0.000 0.547 135 E N 0.358 120.542 120.200 -0.026 0.000 2.076 135 E HA -0.121 4.226 4.350 -0.007 0.000 0.190 135 E C 1.663 178.245 176.600 -0.029 0.000 0.979 135 E CA 1.188 57.574 56.400 -0.023 0.000 0.807 135 E CB -0.153 29.536 29.700 -0.017 0.000 0.761 135 E HN 0.754 nan 8.360 nan 0.000 0.454 136 E N 0.433 120.611 120.200 -0.036 0.000 2.347 136 E HA 0.031 4.377 4.350 -0.007 0.000 0.196 136 E C 1.190 177.749 176.600 -0.067 0.000 1.008 136 E CA 0.778 57.152 56.400 -0.042 0.000 0.852 136 E CB -0.307 29.370 29.700 -0.038 0.000 0.783 136 E HN 0.292 nan 8.360 nan 0.000 0.505 137 G N 1.218 109.964 108.800 -0.089 0.000 2.698 137 G HA2 -0.055 3.901 3.960 -0.007 0.000 0.233 137 G HA3 -0.055 3.901 3.960 -0.007 0.000 0.233 137 G C -0.257 174.507 174.900 -0.227 0.000 1.352 137 G CA 0.082 45.084 45.100 -0.162 0.000 0.879 137 G HN 0.750 nan 8.290 nan 0.000 0.567 138 A N -1.221 121.340 122.820 -0.431 0.000 2.330 138 A HA 0.946 5.262 4.320 -0.007 0.000 0.329 138 A C 0.175 177.562 177.584 -0.327 0.000 1.135 138 A CA 0.594 52.377 52.037 -0.424 0.000 0.817 138 A CB 1.712 20.359 19.000 -0.588 0.000 1.269 138 A HN 1.624 nan 8.150 nan 0.000 0.469 139 T N 0.486 114.972 114.554 -0.114 0.000 2.824 139 T HA 0.567 4.913 4.350 -0.007 0.000 0.282 139 T C -0.844 173.926 174.700 0.118 0.000 0.993 139 T CA -0.218 61.902 62.100 0.034 0.000 0.967 139 T CB 0.788 69.667 68.868 0.018 0.000 0.960 139 T HN 0.740 nan 8.240 nan 0.000 0.441 140 c N 2.140 120.878 118.600 0.230 0.000 2.994 140 c HA 0.994 5.560 4.570 -0.007 0.000 0.304 140 c C -0.173 174.054 174.090 0.228 0.000 1.273 140 c CA -0.658 55.822 56.329 0.250 0.000 1.537 140 c CB 1.338 44.050 42.510 0.338 0.000 2.001 140 c HN 1.094 nan 8.230 nan 0.000 0.471 141 A N 0.877 123.837 122.820 0.233 0.000 2.475 141 A HA 0.900 5.217 4.320 -0.007 0.000 0.301 141 A C -1.463 176.184 177.584 0.105 0.000 1.059 141 A CA -0.487 51.621 52.037 0.117 0.000 0.710 141 A CB 1.643 20.684 19.000 0.069 0.000 1.288 141 A HN 1.427 nan 8.150 nan 0.000 0.408 142 V N 1.860 121.713 119.914 -0.102 0.000 2.808 142 V HA 0.550 4.666 4.120 -0.007 0.000 0.308 142 V C -1.138 174.818 176.094 -0.229 0.000 1.099 142 V CA -0.757 61.402 62.300 -0.235 0.000 0.920 142 V CB 2.041 33.456 31.823 -0.680 0.000 1.014 142 V HN 0.905 nan 8.190 nan 0.000 0.425 143 K N 5.558 125.816 120.400 -0.237 0.000 2.172 143 K HA 0.566 4.882 4.320 -0.007 0.000 0.276 143 K C -1.455 174.767 176.600 -0.631 0.000 1.013 143 K CA -0.141 55.991 56.287 -0.259 0.000 0.913 143 K CB 1.609 34.029 32.500 -0.135 0.000 1.055 143 K HN 0.559 nan 8.250 nan 0.000 0.461 144 F N 0.399 120.109 119.950 -0.400 0.000 2.495 144 F HA 0.572 5.094 4.527 -0.008 0.000 0.327 144 F C 0.785 176.337 175.800 -0.415 0.000 1.103 144 F CA -0.291 57.493 58.000 -0.360 0.000 0.949 144 F CB 2.354 41.335 39.000 -0.031 0.000 1.142 144 F HN 0.647 nan 8.300 nan 0.000 0.457 145 G N 0.477 109.118 108.800 -0.265 0.000 2.550 145 G HA2 0.378 4.334 3.960 -0.007 0.000 0.293 145 G HA3 0.378 4.334 3.960 -0.007 0.000 0.293 145 G C -1.539 173.552 174.900 0.319 0.000 1.402 145 G CA -0.882 44.250 45.100 0.054 0.000 0.784 145 G HN 0.602 nan 8.290 nan 0.000 0.482 146 S N -0.726 115.181 115.700 0.345 0.000 2.568 146 S HA 0.113 4.579 4.470 -0.007 0.000 0.282 146 S C 0.929 175.805 174.600 0.461 0.000 1.338 146 S CA -0.007 58.423 58.200 0.384 0.000 1.045 146 S CB 0.353 63.778 63.200 0.375 0.000 0.873 146 S HN 0.577 nan 8.310 nan 0.000 0.516 147 W N 3.666 125.097 121.300 0.219 0.000 2.494 147 W HA 0.039 4.697 4.660 -0.004 0.000 0.286 147 W C 1.219 177.770 176.519 0.053 0.000 1.218 147 W CA 1.308 58.731 57.345 0.130 0.000 1.313 147 W CB 0.079 29.584 29.460 0.075 0.000 1.105 147 W HN 0.708 nan 8.180 nan 0.000 0.561 148 V N -3.456 116.522 119.914 0.106 0.000 3.502 148 V HA 0.266 4.382 4.120 -0.007 0.000 0.288 148 V C -0.590 175.438 176.094 -0.110 0.000 1.461 148 V CA -0.199 62.052 62.300 -0.081 0.000 1.029 148 V CB -0.893 30.849 31.823 -0.135 0.000 0.843 148 V HN -0.080 nan 8.190 nan 0.000 0.438 149 Y N 2.607 122.989 120.300 0.137 0.000 2.330 149 Y HA 0.714 5.259 4.550 -0.007 0.000 0.336 149 Y C 1.123 177.054 175.900 0.052 0.000 1.036 149 Y CA -0.238 57.926 58.100 0.108 0.000 1.125 149 Y CB 1.727 40.270 38.460 0.138 0.000 1.194 149 Y HN 0.307 nan 8.280 nan 0.000 0.469 150 S N 0.812 116.582 115.700 0.116 0.000 2.652 150 S HA 0.312 4.778 4.470 -0.007 0.000 0.267 150 S C 1.535 176.046 174.600 -0.149 0.000 1.201 150 S CA -0.191 57.859 58.200 -0.250 0.000 0.996 150 S CB 0.800 63.687 63.200 -0.522 0.000 1.054 150 S HN 0.892 nan 8.310 nan 0.000 0.561 151 G N -0.354 108.241 108.800 -0.340 0.000 2.471 151 G HA2 -0.048 3.908 3.960 -0.007 0.000 0.219 151 G HA3 -0.048 3.908 3.960 -0.007 0.000 0.219 151 G C 0.797 175.667 174.900 -0.050 0.000 1.125 151 G CA 0.256 45.233 45.100 -0.204 0.000 0.775 151 G HN 0.587 nan 8.290 nan 0.000 0.548 152 F N 0.792 120.688 119.950 -0.089 0.000 2.502 152 F HA 0.176 4.699 4.527 -0.007 0.000 0.298 152 F C 2.347 178.127 175.800 -0.033 0.000 1.111 152 F CA 0.530 58.500 58.000 -0.050 0.000 1.445 152 F CB 0.061 39.033 39.000 -0.047 0.000 1.081 152 F HN 0.221 nan 8.300 nan 0.000 0.558 153 E N -0.666 119.628 120.200 0.157 0.000 2.207 153 E HA 0.261 4.607 4.350 -0.007 0.000 0.197 153 E C 0.242 176.809 176.600 -0.054 0.000 0.914 153 E CA 0.417 56.845 56.400 0.047 0.000 0.914 153 E CB 0.583 30.354 29.700 0.118 0.000 0.893 153 E HN 0.042 nan 8.360 nan 0.000 0.479 154 I N 1.728 122.288 120.570 -0.016 0.000 2.389 154 I HA 0.272 4.439 4.170 -0.007 0.000 0.288 154 I C -0.953 175.186 176.117 0.037 0.000 0.999 154 I CA -0.873 60.422 61.300 -0.008 0.000 1.129 154 I CB 1.577 39.587 38.000 0.017 0.000 1.288 154 I HN -0.010 nan 8.210 nan 0.000 0.444 155 D N 6.848 127.271 120.400 0.039 0.000 2.163 155 D HA 0.541 5.177 4.640 -0.007 0.000 0.248 155 D C -0.833 175.501 176.300 0.056 0.000 1.035 155 D CA -0.164 53.861 54.000 0.043 0.000 0.872 155 D CB 1.458 42.284 40.800 0.043 0.000 1.183 155 D HN 0.300 nan 8.370 nan 0.000 0.445 156 L N 3.008 124.265 121.223 0.056 0.000 2.344 156 L HA 0.554 4.891 4.340 -0.007 0.000 0.272 156 L C 0.291 177.190 176.870 0.049 0.000 1.035 156 L CA -0.766 54.110 54.840 0.060 0.000 0.807 156 L CB 1.384 43.483 42.059 0.067 0.000 1.237 156 L HN 0.467 nan 8.230 nan 0.000 0.442 157 K N 0.066 120.493 120.400 0.045 0.000 2.555 157 K HA 0.683 4.999 4.320 -0.007 0.000 0.279 157 K C -1.283 175.332 176.600 0.024 0.000 0.986 157 K CA -0.762 55.545 56.287 0.034 0.000 0.880 157 K CB 2.191 34.710 32.500 0.033 0.000 1.474 157 K HN 0.564 nan 8.250 nan 0.000 0.433 158 T N -1.793 112.773 114.554 0.019 0.000 2.932 158 T HA 0.307 4.653 4.350 -0.007 0.000 0.289 158 T C -0.003 174.701 174.700 0.007 0.000 1.039 158 T CA -0.739 61.366 62.100 0.008 0.000 1.024 158 T CB 1.525 70.403 68.868 0.017 0.000 1.090 158 T HN 0.521 nan 8.240 nan 0.000 0.496 159 D N 0.311 120.711 120.400 -0.001 0.000 2.249 159 D HA 0.115 4.751 4.640 -0.007 0.000 0.205 159 D C 0.753 177.055 176.300 0.003 0.000 0.962 159 D CA 1.041 55.041 54.000 -0.000 0.000 0.860 159 D CB 0.529 41.325 40.800 -0.007 0.000 0.955 159 D HN 0.666 nan 8.370 nan 0.000 0.505 160 T N -0.909 113.648 114.554 0.006 0.000 2.840 160 T HA 0.138 4.484 4.350 -0.007 0.000 0.317 160 T C -0.792 173.917 174.700 0.014 0.000 1.401 160 T CA -0.649 61.456 62.100 0.009 0.000 1.028 160 T CB 1.739 70.612 68.868 0.008 0.000 1.317 160 T HN -0.394 nan 8.240 nan 0.000 0.495 161 D N 1.016 121.424 120.400 0.013 0.000 2.323 161 D HA 0.074 4.710 4.640 -0.007 0.000 0.209 161 D C 0.404 176.711 176.300 0.012 0.000 0.973 161 D CA 0.747 54.756 54.000 0.014 0.000 0.874 161 D CB 0.325 41.131 40.800 0.010 0.000 0.930 161 D HN 0.371 nan 8.370 nan 0.000 0.521 162 Q N 1.076 120.883 119.800 0.012 0.000 2.337 162 Q HA 0.186 4.522 4.340 -0.007 0.000 0.255 162 Q C -0.174 175.837 176.000 0.018 0.000 0.997 162 Q CA -0.299 55.510 55.803 0.010 0.000 0.925 162 Q CB 1.685 30.428 28.738 0.008 0.000 1.212 162 Q HN -0.041 nan 8.270 nan 0.000 0.436 163 V N 3.010 122.934 119.914 0.016 0.000 2.617 163 V HA -0.121 3.995 4.120 -0.007 0.000 0.304 163 V C 0.638 176.750 176.094 0.029 0.000 1.040 163 V CA 0.074 62.393 62.300 0.031 0.000 1.149 163 V CB 0.455 32.278 31.823 -0.002 0.000 0.914 163 V HN 0.623 nan 8.190 nan 0.000 0.487 164 D N 4.882 125.309 120.400 0.045 0.000 2.342 164 D HA 0.092 4.728 4.640 -0.007 0.000 0.260 164 D C 0.583 176.912 176.300 0.047 0.000 1.278 164 D CA 0.258 54.282 54.000 0.040 0.000 0.910 164 D CB 0.546 41.372 40.800 0.043 0.000 1.079 164 D HN 0.480 nan 8.370 nan 0.000 0.496 165 L N 2.853 124.100 121.223 0.041 0.000 2.667 165 L HA 0.042 4.378 4.340 -0.007 0.000 0.232 165 L C 2.036 178.959 176.870 0.087 0.000 1.138 165 L CA -0.025 54.851 54.840 0.061 0.000 0.921 165 L CB -0.068 41.994 42.059 0.005 0.000 1.180 165 L HN 0.362 nan 8.230 nan 0.000 0.487 166 S N -2.251 113.487 115.700 0.063 0.000 2.515 166 S HA -0.043 4.423 4.470 -0.007 0.000 0.231 166 S C 1.535 176.175 174.600 0.068 0.000 0.987 166 S CA 0.705 58.941 58.200 0.060 0.000 0.936 166 S CB 0.008 63.235 63.200 0.045 0.000 0.766 166 S HN 0.274 nan 8.310 nan 0.000 0.528 167 S N -0.049 115.691 115.700 0.066 0.000 2.578 167 S HA 0.320 4.786 4.470 -0.007 0.000 0.231 167 S C -0.244 174.390 174.600 0.057 0.000 0.994 167 S CA -0.724 57.499 58.200 0.037 0.000 0.956 167 S CB -0.213 62.965 63.200 -0.037 0.000 0.870 167 S HN 0.640 nan 8.310 nan 0.000 0.494 168 Y N 2.866 123.171 120.300 0.008 0.000 2.632 168 Y HA 0.077 4.625 4.550 -0.003 0.000 0.329 168 Y C 0.153 176.110 175.900 0.094 0.000 1.174 168 Y CA -0.760 57.363 58.100 0.039 0.000 1.469 168 Y CB 0.060 38.539 38.460 0.031 0.000 1.242 168 Y HN 0.279 nan 8.280 nan 0.000 0.540 169 Y N 6.630 126.609 120.300 -0.536 0.000 2.815 169 Y HA 0.079 4.629 4.550 -0.001 0.000 0.346 169 Y C 1.095 176.924 175.900 -0.118 0.000 1.267 169 Y CA -0.273 57.639 58.100 -0.314 0.000 1.604 169 Y CB 0.183 38.426 38.460 -0.362 0.000 1.218 169 Y HN 0.812 nan 8.280 nan 0.000 0.527 170 A N 3.756 126.439 122.820 -0.229 0.000 1.948 170 A HA -0.170 4.146 4.320 -0.007 0.000 0.220 170 A C 1.815 179.141 177.584 -0.431 0.000 1.177 170 A CA 2.024 53.931 52.037 -0.218 0.000 0.636 170 A CB -0.491 18.440 19.000 -0.114 0.000 0.815 170 A HN 0.648 nan 8.150 nan 0.000 0.449 171 S N -0.303 114.759 115.700 -1.062 0.000 2.537 171 S HA 0.273 4.739 4.470 -0.007 0.000 0.246 171 S C 0.429 174.584 174.600 -0.741 0.000 1.036 171 S CA 0.105 57.818 58.200 -0.813 0.000 1.041 171 S CB -0.069 62.791 63.200 -0.567 0.000 0.799 171 S HN 0.555 nan 8.310 nan 0.000 0.456 172 S N 1.601 116.977 115.700 -0.540 0.000 2.584 172 S HA 0.156 4.622 4.470 -0.007 0.000 0.270 172 S C 1.404 176.011 174.600 0.012 0.000 1.346 172 S CA -0.314 57.876 58.200 -0.017 0.000 1.018 172 S CB 0.467 63.739 63.200 0.120 0.000 0.899 172 S HN 0.194 nan 8.310 nan 0.000 0.542 173 K N 1.599 122.013 120.400 0.024 0.000 2.280 173 K HA -0.015 4.301 4.320 -0.007 0.000 0.202 173 K C -0.379 175.969 176.600 -0.420 0.000 1.047 173 K CA 1.188 57.334 56.287 -0.234 0.000 0.942 173 K CB -0.290 31.996 32.500 -0.357 0.000 0.739 173 K HN 0.665 nan 8.250 nan 0.000 0.457 174 Y N 0.869 121.283 120.300 0.189 0.000 2.425 174 Y HA 0.196 4.741 4.550 -0.008 0.000 0.344 174 Y C 0.219 176.279 175.900 0.266 0.000 0.969 174 Y CA -1.405 56.841 58.100 0.243 0.000 1.052 174 Y CB 1.496 40.153 38.460 0.330 0.000 1.215 174 Y HN -0.029 nan 8.280 nan 0.000 0.451 175 E N 2.507 122.888 120.200 0.302 0.000 2.222 175 E HA 0.530 4.876 4.350 -0.007 0.000 0.272 175 E C -1.114 175.507 176.600 0.034 0.000 0.982 175 E CA -0.850 55.633 56.400 0.138 0.000 0.842 175 E CB 1.603 31.349 29.700 0.076 0.000 1.144 175 E HN 0.369 nan 8.360 nan 0.000 0.397 176 I N 3.653 124.090 120.570 -0.222 0.000 2.352 176 I HA 0.050 4.216 4.170 -0.007 0.000 0.290 176 I C 1.035 177.102 176.117 -0.083 0.000 1.036 176 I CA -0.327 60.853 61.300 -0.201 0.000 1.336 176 I CB 0.693 38.427 38.000 -0.443 0.000 1.407 176 I HN 0.780 nan 8.210 nan 0.000 0.497 177 L N 4.284 125.500 121.223 -0.011 0.000 2.202 177 L HA 0.060 4.396 4.340 -0.007 0.000 0.205 177 L C 0.779 177.639 176.870 -0.017 0.000 1.083 177 L CA 0.614 55.448 54.840 -0.009 0.000 0.790 177 L CB -0.120 41.942 42.059 0.005 0.000 0.942 177 L HN 0.804 nan 8.230 nan 0.000 0.452 178 S N -1.028 114.665 115.700 -0.012 0.000 2.552 178 S HA 0.760 5.226 4.470 -0.007 0.000 0.272 178 S C -1.196 173.392 174.600 -0.019 0.000 1.150 178 S CA -0.357 57.832 58.200 -0.018 0.000 0.849 178 S CB 2.264 65.460 63.200 -0.007 0.000 1.113 178 S HN 0.082 nan 8.310 nan 0.000 0.458 179 A N 1.782 124.583 122.820 -0.031 0.000 2.414 179 A HA 0.833 5.149 4.320 -0.007 0.000 0.286 179 A C -0.158 177.407 177.584 -0.033 0.000 1.073 179 A CA -0.209 51.804 52.037 -0.040 0.000 0.727 179 A CB 1.121 20.083 19.000 -0.063 0.000 1.215 179 A HN 1.831 nan 8.150 nan 0.000 0.430 180 T N 0.034 114.567 114.554 -0.035 0.000 2.924 180 T HA 0.756 5.102 4.350 -0.007 0.000 0.291 180 T C -0.749 173.929 174.700 -0.037 0.000 1.045 180 T CA -0.640 61.446 62.100 -0.023 0.000 1.015 180 T CB 1.581 70.442 68.868 -0.010 0.000 1.103 180 T HN 0.868 nan 8.240 nan 0.000 0.496 181 Q N 0.988 120.784 119.800 -0.006 0.000 2.290 181 Q HA 0.608 4.944 4.340 -0.007 0.000 0.269 181 Q C -1.428 174.588 176.000 0.026 0.000 1.016 181 Q CA -0.952 54.858 55.803 0.013 0.000 0.754 181 Q CB 1.734 30.524 28.738 0.087 0.000 1.247 181 Q HN 0.679 nan 8.270 nan 0.000 0.451 182 T N 1.290 115.858 114.554 0.024 0.000 2.848 182 T HA 0.435 4.781 4.350 -0.007 0.000 0.285 182 T C -0.618 174.102 174.700 0.034 0.000 0.995 182 T CA -0.829 61.286 62.100 0.025 0.000 0.970 182 T CB 1.852 70.730 68.868 0.017 0.000 0.976 182 T HN 0.560 nan 8.240 nan 0.000 0.441 183 R N 2.100 122.620 120.500 0.034 0.000 2.438 183 R HA 0.312 4.648 4.340 -0.007 0.000 0.287 183 R C -0.610 175.710 176.300 0.034 0.000 1.077 183 R CA -0.136 55.987 56.100 0.038 0.000 1.034 183 R CB 0.516 30.836 30.300 0.034 0.000 0.993 183 R HN 0.655 nan 8.270 nan 0.000 0.459 184 Q N 2.398 122.221 119.800 0.039 0.000 2.375 184 Q HA 0.401 4.737 4.340 -0.007 0.000 0.271 184 Q C -1.449 174.567 176.000 0.028 0.000 1.074 184 Q CA -1.007 54.816 55.803 0.034 0.000 0.808 184 Q CB 3.119 31.882 28.738 0.041 0.000 1.327 184 Q HN 0.358 nan 8.270 nan 0.000 0.441 185 V N 3.162 123.081 119.914 0.008 0.000 2.378 185 V HA 0.273 4.389 4.120 -0.007 0.000 0.288 185 V C -0.244 175.809 176.094 -0.068 0.000 1.016 185 V CA -0.743 61.534 62.300 -0.037 0.000 0.840 185 V CB 1.263 33.064 31.823 -0.036 0.000 0.994 185 V HN 0.672 nan 8.190 nan 0.000 0.431 186 Q N 3.443 123.179 119.800 -0.107 0.000 2.194 186 Q HA 0.653 4.989 4.340 -0.007 0.000 0.245 186 Q C -0.916 174.847 176.000 -0.395 0.000 0.993 186 Q CA -0.685 55.010 55.803 -0.180 0.000 0.930 186 Q CB 2.134 30.774 28.738 -0.162 0.000 1.238 186 Q HN 0.703 nan 8.270 nan 0.000 0.486 187 H N -0.769 118.085 119.070 -0.359 0.000 2.980 187 H HA 0.480 5.032 4.556 -0.006 0.000 0.367 187 H C -1.283 173.679 175.328 -0.609 0.000 1.206 187 H CA -0.415 55.479 56.048 -0.256 0.000 1.126 187 H CB 1.738 31.428 29.762 -0.121 0.000 1.838 187 H HN 0.526 nan 8.280 nan 0.000 0.552 188 Y N -0.180 120.219 120.300 0.164 0.000 2.362 188 Y HA 0.049 4.595 4.550 -0.007 0.000 0.326 188 Y C 0.932 176.875 175.900 0.072 0.000 1.083 188 Y CA -0.745 57.394 58.100 0.065 0.000 1.073 188 Y CB 1.925 40.373 38.460 -0.020 0.000 1.211 188 Y HN 0.604 nan 8.280 nan 0.000 0.433 189 S N -0.914 114.882 115.700 0.161 0.000 2.660 189 S HA -0.116 4.351 4.470 -0.007 0.000 0.228 189 S C 1.535 176.193 174.600 0.097 0.000 0.966 189 S CA 0.589 58.852 58.200 0.104 0.000 0.940 189 S CB -1.012 62.221 63.200 0.055 0.000 0.773 189 S HN 0.875 nan 8.310 nan 0.000 0.535 190 C N -0.137 119.232 119.300 0.115 0.000 2.456 190 C HA 0.451 4.907 4.460 -0.007 0.000 0.279 190 C C 0.844 175.885 174.990 0.086 0.000 1.427 190 C CA -1.012 58.052 59.018 0.075 0.000 1.778 190 C CB -2.298 25.466 27.740 0.040 0.000 1.842 190 C HN 0.673 nan 8.230 nan 0.000 0.531 191 C N -0.572 118.807 119.300 0.132 0.000 3.181 191 C HA 0.422 4.878 4.460 -0.007 0.000 0.362 191 C C -1.572 173.530 174.990 0.187 0.000 1.125 191 C CA -0.498 58.613 59.018 0.154 0.000 1.265 191 C CB 1.397 29.245 27.740 0.180 0.000 1.632 191 C HN 0.184 nan 8.230 nan 0.000 0.525 192 P HA 0.003 nan 4.420 nan 0.000 0.224 192 P C 0.063 177.440 177.300 0.129 0.000 1.157 192 P CA 1.067 64.270 63.100 0.173 0.000 0.799 192 P CB 0.299 32.115 31.700 0.194 0.000 0.809 193 E N 2.569 122.803 120.200 0.057 0.000 2.452 193 E HA 0.085 4.431 4.350 -0.007 0.000 0.261 193 E C -2.033 174.318 176.600 -0.414 0.000 0.987 193 E CA -1.331 54.877 56.400 -0.319 0.000 0.926 193 E CB -0.627 28.836 29.700 -0.395 0.000 0.934 193 E HN 0.341 nan 8.360 nan 0.000 0.452 194 P HA 0.092 nan 4.420 nan 0.000 0.279 194 P C -1.237 175.683 177.300 -0.634 0.000 1.239 194 P CA -0.156 62.568 63.100 -0.627 0.000 0.789 194 P CB 0.423 31.787 31.700 -0.560 0.000 0.933 195 Y N 2.240 122.402 120.300 -0.230 0.000 2.341 195 Y HA 0.370 4.916 4.550 -0.007 0.000 0.338 195 Y C 0.517 176.395 175.900 -0.038 0.000 0.965 195 Y CA -0.789 57.273 58.100 -0.062 0.000 1.108 195 Y CB 1.477 39.983 38.460 0.077 0.000 1.180 195 Y HN 0.141 nan 8.280 nan 0.000 0.458 196 I N 3.393 124.031 120.570 0.113 0.000 2.460 196 I HA 0.439 4.605 4.170 -0.007 0.000 0.298 196 I C -0.670 175.541 176.117 0.157 0.000 0.989 196 I CA -0.884 60.471 61.300 0.092 0.000 1.173 196 I CB 1.492 39.518 38.000 0.043 0.000 1.338 196 I HN 0.694 nan 8.210 nan 0.000 0.456 197 D N 3.246 123.717 120.400 0.117 0.000 2.583 197 D HA 0.528 5.164 4.640 -0.007 0.000 0.248 197 D C -1.385 174.954 176.300 0.065 0.000 1.209 197 D CA -0.583 53.467 54.000 0.083 0.000 0.848 197 D CB 1.953 42.796 40.800 0.070 0.000 1.431 197 D HN 0.133 nan 8.370 nan 0.000 0.436 198 V N 1.241 121.201 119.914 0.075 0.000 2.398 198 V HA 0.465 4.581 4.120 -0.007 0.000 0.286 198 V C -0.494 175.657 176.094 0.096 0.000 1.026 198 V CA -0.774 61.584 62.300 0.098 0.000 0.868 198 V CB 1.170 33.077 31.823 0.139 0.000 0.982 198 V HN 0.647 nan 8.190 nan 0.000 0.443 199 N N 4.341 123.071 118.700 0.050 0.000 2.457 199 N HA 0.328 5.064 4.740 -0.007 0.000 0.250 199 N C -0.959 174.536 175.510 -0.026 0.000 0.982 199 N CA -0.425 52.634 53.050 0.016 0.000 0.941 199 N CB 1.206 39.703 38.487 0.016 0.000 1.120 199 N HN 0.565 nan 8.380 nan 0.000 0.505 200 L N 5.073 126.244 121.223 -0.086 0.000 2.278 200 L HA 0.490 4.826 4.340 -0.007 0.000 0.287 200 L C -1.200 175.582 176.870 -0.146 0.000 1.072 200 L CA -0.357 54.348 54.840 -0.224 0.000 0.819 200 L CB 0.789 42.542 42.059 -0.509 0.000 1.176 200 L HN 0.276 nan 8.230 nan 0.000 0.435 201 V N 6.161 126.019 119.914 -0.093 0.000 2.407 201 V HA 0.525 4.641 4.120 -0.007 0.000 0.291 201 V C -0.447 175.643 176.094 -0.007 0.000 1.018 201 V CA -0.679 61.607 62.300 -0.023 0.000 0.842 201 V CB 1.748 33.572 31.823 0.001 0.000 0.996 201 V HN 0.498 nan 8.190 nan 0.000 0.426 202 V N 4.620 124.564 119.914 0.051 0.000 2.495 202 V HA 0.518 4.634 4.120 -0.007 0.000 0.298 202 V C -0.091 176.131 176.094 0.214 0.000 1.031 202 V CA -0.975 61.379 62.300 0.090 0.000 0.871 202 V CB 1.906 33.760 31.823 0.052 0.000 0.988 202 V HN 0.744 nan 8.190 nan 0.000 0.432 203 K N 4.937 125.436 120.400 0.166 0.000 2.265 203 K HA 0.686 5.002 4.320 -0.007 0.000 0.267 203 K C -1.093 175.648 176.600 0.235 0.000 0.994 203 K CA -0.226 56.156 56.287 0.159 0.000 0.860 203 K CB 1.763 34.293 32.500 0.049 0.000 1.099 203 K HN 0.704 nan 8.250 nan 0.000 0.448 204 F N 0.430 120.374 119.950 -0.010 0.000 2.643 204 F HA 0.673 5.197 4.527 -0.005 0.000 0.314 204 F C -0.786 175.050 175.800 0.060 0.000 1.096 204 F CA -1.350 56.658 58.000 0.013 0.000 0.953 204 F CB 1.446 40.454 39.000 0.013 0.000 1.345 204 F HN 0.448 nan 8.300 nan 0.000 0.468 205 R N 0.156 120.759 120.500 0.172 0.000 2.752 205 R HA 0.477 4.814 4.340 -0.007 0.000 0.271 205 R C -1.669 174.793 176.300 0.269 0.000 1.026 205 R CA -1.034 55.129 56.100 0.104 0.000 0.901 205 R CB 1.682 31.990 30.300 0.014 0.000 1.243 205 R HN 0.786 nan 8.270 nan 0.000 0.463 206 E N 1.548 121.853 120.200 0.175 0.000 2.398 206 E HA 0.032 4.378 4.350 -0.007 0.000 0.263 206 E C -0.032 176.568 176.600 -0.000 0.000 1.046 206 E CA -0.218 56.200 56.400 0.030 0.000 0.908 206 E CB 0.926 30.612 29.700 -0.024 0.000 0.963 206 E HN 0.329 nan 8.360 nan 0.000 0.431 207 R N 0.000 120.466 120.500 -0.057 0.000 2.786 207 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 207 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 207 R CB 0.000 30.265 30.300 -0.059 0.000 0.687 207 R HN 0.000 nan 8.270 nan 0.000 0.535