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 2uz6_1_F DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYYEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.974 176.000 -0.043 0.000 1.003 1 Q CA 0.000 55.782 55.803 -0.036 0.000 1.022 1 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 2 A N 1.686 124.487 122.820 -0.031 0.000 1.884 2 A HA -0.293 4.026 4.320 -0.000 0.000 0.219 2 A C 1.785 179.348 177.584 -0.035 0.000 1.197 2 A CA 2.329 54.347 52.037 -0.031 0.000 0.637 2 A CB -0.750 18.236 19.000 -0.024 0.000 0.827 2 A HN 0.410 nan 8.150 nan 0.000 0.450 3 N N -0.693 117.990 118.700 -0.028 0.000 2.173 3 N HA -0.074 4.666 4.740 -0.000 0.000 0.184 3 N C 1.684 177.164 175.510 -0.050 0.000 1.025 3 N CA 1.389 54.435 53.050 -0.007 0.000 0.852 3 N CB -0.546 37.952 38.487 0.018 0.000 0.998 3 N HN 0.386 nan 8.380 nan 0.000 0.427 4 L N 1.599 122.756 121.223 -0.111 0.000 2.017 4 L HA 0.011 4.351 4.340 -0.000 0.000 0.208 4 L C 2.181 178.887 176.870 -0.275 0.000 1.073 4 L CA 1.437 56.134 54.840 -0.238 0.000 0.745 4 L CB -0.712 41.239 42.059 -0.180 0.000 0.894 4 L HN 0.113 nan 8.230 nan 0.000 0.432 5 M N -1.146 118.357 119.600 -0.163 0.000 2.202 5 M HA -0.245 4.234 4.480 -0.000 0.000 0.262 5 M C 2.429 178.649 176.300 -0.133 0.000 1.063 5 M CA 1.729 56.947 55.300 -0.136 0.000 1.097 5 M CB -0.261 32.292 32.600 -0.079 0.000 1.382 5 M HN 0.292 nan 8.290 nan 0.000 0.413 6 R N 0.159 120.599 120.500 -0.100 0.000 2.093 6 R HA -0.108 4.232 4.340 -0.000 0.000 0.224 6 R C 2.048 178.307 176.300 -0.068 0.000 1.101 6 R CA 0.791 56.867 56.100 -0.041 0.000 0.979 6 R CB -0.096 30.214 30.300 0.016 0.000 0.877 6 R HN 0.224 nan 8.270 nan 0.000 0.441 7 L N 1.572 122.659 121.223 -0.227 0.000 1.976 7 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 7 L C 1.839 178.284 176.870 -0.709 0.000 1.071 7 L CA 1.943 56.381 54.840 -0.670 0.000 0.746 7 L CB -0.454 40.956 42.059 -1.081 0.000 0.890 7 L HN 0.025 nan 8.230 nan 0.000 0.432 8 K N -1.091 118.871 120.400 -0.731 0.000 2.074 8 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 8 K C 2.380 178.745 176.600 -0.391 0.000 1.048 8 K CA 1.695 57.575 56.287 -0.679 0.000 0.926 8 K CB -0.400 31.880 32.500 -0.367 0.000 0.713 8 K HN 0.383 nan 8.250 nan 0.000 0.444 9 S N 0.696 116.260 115.700 -0.226 0.000 2.345 9 S HA -0.167 4.303 4.470 -0.000 0.000 0.220 9 S C 1.460 175.996 174.600 -0.107 0.000 1.031 9 S CA 1.536 59.677 58.200 -0.099 0.000 0.996 9 S CB -0.262 62.901 63.200 -0.061 0.000 0.882 9 S HN 0.222 nan 8.310 nan 0.000 0.445 10 D N 1.135 121.457 120.400 -0.132 0.000 2.092 10 D HA -0.070 4.570 4.640 -0.000 0.000 0.193 10 D C 1.961 178.173 176.300 -0.146 0.000 0.994 10 D CA 1.101 55.052 54.000 -0.081 0.000 0.828 10 D CB -0.448 40.361 40.800 0.014 0.000 0.963 10 D HN 0.360 nan 8.370 nan 0.000 0.450 11 L N -0.586 120.423 121.223 -0.357 0.000 2.156 11 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 11 L C 1.828 178.519 176.870 -0.300 0.000 1.095 11 L CA 0.685 55.269 54.840 -0.427 0.000 0.770 11 L CB -0.079 41.568 42.059 -0.687 0.000 0.914 11 L HN -0.005 nan 8.230 nan 0.000 0.439 12 F N -1.782 118.171 119.950 0.005 0.000 2.678 12 F HA 0.106 4.633 4.527 -0.000 0.000 0.291 12 F C 2.015 177.830 175.800 0.025 0.000 1.123 12 F CA -0.023 57.994 58.000 0.028 0.000 1.395 12 F CB -0.732 38.280 39.000 0.020 0.000 1.121 12 F HN 0.013 nan 8.300 nan 0.000 0.592 13 N N 0.464 119.242 118.700 0.131 0.000 2.333 13 N HA -0.087 4.653 4.740 -0.000 0.000 0.178 13 N C 1.908 177.460 175.510 0.069 0.000 1.018 13 N CA 0.363 53.465 53.050 0.086 0.000 0.882 13 N CB 0.025 38.539 38.487 0.045 0.000 0.984 13 N HN 0.136 nan 8.380 nan 0.000 0.434 14 R N 0.570 121.101 120.500 0.052 0.000 2.148 14 R HA 0.123 4.463 4.340 -0.000 0.000 0.223 14 R C 0.033 176.367 176.300 0.057 0.000 1.088 14 R CA 0.736 56.863 56.100 0.046 0.000 0.985 14 R CB 0.218 30.536 30.300 0.029 0.000 0.880 14 R HN -0.054 nan 8.270 nan 0.000 0.451 15 S N -0.548 115.199 115.700 0.078 0.000 2.547 15 S HA 0.492 4.961 4.470 -0.000 0.000 0.270 15 S C -2.736 171.922 174.600 0.098 0.000 1.150 15 S CA -1.543 56.703 58.200 0.077 0.000 0.850 15 S CB 1.298 64.541 63.200 0.072 0.000 1.118 15 S HN 0.136 nan 8.310 nan 0.000 0.461 16 P HA 0.244 nan 4.420 nan 0.000 0.270 16 P C -0.354 177.020 177.300 0.124 0.000 1.227 16 P CA -0.383 62.773 63.100 0.092 0.000 0.788 16 P CB 0.162 31.903 31.700 0.068 0.000 0.926 17 M N 2.123 121.801 119.600 0.131 0.000 2.250 17 M HA 0.049 4.529 4.480 -0.000 0.000 0.337 17 M C -0.573 175.824 176.300 0.161 0.000 1.161 17 M CA -0.134 55.271 55.300 0.174 0.000 1.088 17 M CB -0.256 32.446 32.600 0.170 0.000 1.639 17 M HN 0.298 nan 8.290 nan 0.000 0.447 18 Y N 8.362 128.681 120.300 0.031 0.000 2.729 18 Y HA 0.196 4.745 4.550 -0.001 0.000 0.331 18 Y C -1.659 174.139 175.900 -0.171 0.000 1.208 18 Y CA -1.462 56.571 58.100 -0.112 0.000 1.521 18 Y CB 0.096 38.428 38.460 -0.214 0.000 1.233 18 Y HN 0.655 nan 8.280 nan 0.000 0.539 19 P HA 0.136 nan 4.420 nan 0.000 0.237 19 P C 0.244 177.182 177.300 -0.604 0.000 1.178 19 P CA 1.391 64.252 63.100 -0.399 0.000 0.766 19 P CB 0.010 31.557 31.700 -0.255 0.000 0.876 20 G N 0.541 108.404 108.800 -1.562 0.000 2.541 20 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.686 20 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.686 20 G C -3.264 170.992 174.900 -1.074 0.000 1.286 20 G CA -0.746 43.551 45.100 -1.339 0.000 0.894 20 G HN 0.018 nan 8.290 nan 0.000 0.575 21 P HA 0.535 nan 4.420 nan 0.000 0.276 21 P C 0.209 177.401 177.300 -0.180 0.000 1.252 21 P CA 0.538 63.444 63.100 -0.323 0.000 0.802 21 P CB 1.456 32.973 31.700 -0.306 0.000 1.035 22 T N -3.401 111.108 114.554 -0.075 0.000 2.778 22 T HA 0.320 4.670 4.350 -0.000 0.000 0.293 22 T C 1.027 175.737 174.700 0.017 0.000 1.144 22 T CA -0.788 61.316 62.100 0.005 0.000 1.010 22 T CB 1.490 70.353 68.868 -0.010 0.000 1.325 22 T HN 0.322 nan 8.240 nan 0.000 0.515 23 K N -0.079 120.336 120.400 0.024 0.000 2.057 23 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 23 K C 1.238 177.812 176.600 -0.044 0.000 1.049 23 K CA 1.769 58.047 56.287 -0.013 0.000 0.931 23 K CB -0.294 32.171 32.500 -0.059 0.000 0.714 23 K HN 0.533 nan 8.250 nan 0.000 0.440 24 D N 0.714 121.092 120.400 -0.036 0.000 2.317 24 D HA -0.054 4.586 4.640 -0.000 0.000 0.211 24 D C -0.287 176.002 176.300 -0.019 0.000 0.966 24 D CA 0.906 54.885 54.000 -0.034 0.000 0.876 24 D CB 0.224 41.007 40.800 -0.029 0.000 0.927 24 D HN 0.235 nan 8.370 nan 0.000 0.519 25 D N 0.940 121.333 120.400 -0.012 0.000 2.552 25 D HA 0.161 4.801 4.640 -0.000 0.000 0.285 25 D C -2.438 173.863 176.300 0.002 0.000 1.206 25 D CA -1.168 52.832 54.000 0.000 0.000 0.826 25 D CB 2.035 42.839 40.800 0.007 0.000 1.179 25 D HN 0.104 nan 8.370 nan 0.000 0.508 26 P HA 0.231 nan 4.420 nan 0.000 0.273 26 P C -0.390 176.921 177.300 0.019 0.000 1.250 26 P CA -0.708 62.403 63.100 0.018 0.000 0.793 26 P CB 1.396 33.123 31.700 0.045 0.000 1.011 27 L N 0.112 121.346 121.223 0.018 0.000 2.436 27 L HA 0.432 4.771 4.340 -0.000 0.000 0.268 27 L C -0.722 176.187 176.870 0.066 0.000 0.974 27 L CA -0.097 54.769 54.840 0.043 0.000 0.826 27 L CB 1.847 43.925 42.059 0.033 0.000 1.291 27 L HN 0.222 nan 8.230 nan 0.000 0.406 28 T N 4.114 118.720 114.554 0.087 0.000 2.767 28 T HA 0.645 4.995 4.350 -0.000 0.000 0.288 28 T C -0.590 174.194 174.700 0.140 0.000 0.963 28 T CA -0.279 61.875 62.100 0.090 0.000 1.019 28 T CB 1.037 69.946 68.868 0.067 0.000 0.923 28 T HN 0.349 nan 8.240 nan 0.000 0.468 29 V N 3.886 123.875 119.914 0.126 0.000 2.540 29 V HA 0.470 4.590 4.120 -0.000 0.000 0.302 29 V C 0.157 176.314 176.094 0.105 0.000 1.035 29 V CA -0.852 61.546 62.300 0.164 0.000 0.873 29 V CB 2.199 34.098 31.823 0.127 0.000 0.992 29 V HN 0.939 nan 8.190 nan 0.000 0.428 30 T N 5.960 120.578 114.554 0.107 0.000 2.771 30 T HA 0.636 4.986 4.350 -0.000 0.000 0.281 30 T C -0.673 174.017 174.700 -0.017 0.000 0.982 30 T CA -0.278 61.843 62.100 0.035 0.000 0.978 30 T CB 1.362 70.243 68.868 0.023 0.000 0.930 30 T HN 0.361 nan 8.240 nan 0.000 0.447 31 L N 3.096 124.267 121.223 -0.087 0.000 2.341 31 L HA 0.842 5.182 4.340 -0.000 0.000 0.278 31 L C 0.001 176.678 176.870 -0.322 0.000 1.005 31 L CA 0.051 54.751 54.840 -0.233 0.000 0.818 31 L CB 1.315 43.230 42.059 -0.240 0.000 1.259 31 L HN 0.810 nan 8.230 nan 0.000 0.418 32 G N 3.225 111.731 108.800 -0.489 0.000 2.667 32 G HA2 0.638 4.598 3.960 -0.000 0.000 0.298 32 G HA3 0.638 4.598 3.960 -0.000 0.000 0.298 32 G C -1.932 172.585 174.900 -0.638 0.000 1.377 32 G CA -0.366 44.487 45.100 -0.413 0.000 0.964 32 G HN 0.295 nan 8.290 nan 0.000 0.493 33 F N 0.160 120.023 119.950 -0.145 0.000 2.540 33 F HA 0.563 5.090 4.527 -0.000 0.000 0.317 33 F C 0.377 176.143 175.800 -0.056 0.000 1.104 33 F CA -0.706 57.208 58.000 -0.144 0.000 0.913 33 F CB 3.075 41.880 39.000 -0.326 0.000 1.170 33 F HN 0.247 nan 8.300 nan 0.000 0.450 34 T N 4.410 119.094 114.554 0.217 0.000 2.874 34 T HA 0.345 4.695 4.350 -0.000 0.000 0.321 34 T C -0.687 174.065 174.700 0.087 0.000 1.075 34 T CA -0.361 61.814 62.100 0.124 0.000 0.966 34 T CB 0.438 69.383 68.868 0.129 0.000 1.001 34 T HN 0.339 nan 8.240 nan 0.000 0.476 35 L N 4.186 125.468 121.223 0.098 0.000 2.313 35 L HA 0.279 4.619 4.340 -0.000 0.000 0.282 35 L C 1.228 178.205 176.870 0.178 0.000 1.092 35 L CA 0.525 55.451 54.840 0.143 0.000 0.831 35 L CB 0.611 42.742 42.059 0.120 0.000 1.159 35 L HN 0.621 nan 8.230 nan 0.000 0.442 36 Q N 2.000 121.830 119.800 0.050 0.000 2.304 36 Q HA 0.190 4.530 4.340 -0.000 0.000 0.204 36 Q C -0.293 175.566 176.000 -0.235 0.000 0.936 36 Q CA 0.465 56.204 55.803 -0.106 0.000 0.878 36 Q CB 0.626 29.229 28.738 -0.226 0.000 0.983 36 Q HN 0.675 nan 8.270 nan 0.000 0.516 37 D N -1.421 118.934 120.400 -0.074 0.000 2.653 37 D HA 0.321 4.961 4.640 -0.000 0.000 0.258 37 D C -1.711 174.648 176.300 0.099 0.000 1.252 37 D CA -0.534 53.415 54.000 -0.084 0.000 0.777 37 D CB 1.613 42.331 40.800 -0.137 0.000 1.339 37 D HN -0.072 nan 8.370 nan 0.000 0.422 38 I N 2.577 123.230 120.570 0.138 0.000 2.347 38 I HA 0.153 4.323 4.170 -0.000 0.000 0.283 38 I C 1.513 177.690 176.117 0.100 0.000 1.058 38 I CA -0.608 60.695 61.300 0.005 0.000 1.202 38 I CB 1.369 39.179 38.000 -0.317 0.000 1.386 38 I HN 0.276 nan 8.210 nan 0.000 0.475 39 V N 2.075 122.025 119.914 0.059 0.000 3.649 39 V HA 0.292 4.412 4.120 -0.000 0.000 0.275 39 V C 0.568 176.707 176.094 0.076 0.000 1.281 39 V CA 0.481 62.822 62.300 0.068 0.000 1.143 39 V CB -0.573 31.258 31.823 0.013 0.000 0.892 39 V HN 0.736 nan 8.190 nan 0.000 0.441 40 K N -0.057 120.378 120.400 0.060 0.000 2.580 40 K HA 0.569 4.889 4.320 -0.000 0.000 0.258 40 K C -2.182 174.423 176.600 0.009 0.000 0.936 40 K CA -0.490 55.831 56.287 0.056 0.000 0.852 40 K CB 2.794 35.311 32.500 0.027 0.000 1.329 40 K HN -0.020 nan 8.250 nan 0.000 0.430 41 V N 3.416 123.363 119.914 0.055 0.000 2.380 41 V HA 0.258 4.377 4.120 -0.000 0.000 0.286 41 V C -0.996 175.122 176.094 0.039 0.000 1.015 41 V CA -0.707 61.611 62.300 0.031 0.000 0.834 41 V CB 1.439 33.317 31.823 0.090 0.000 1.009 41 V HN 0.678 nan 8.190 nan 0.000 0.428 42 D N 3.122 123.520 120.400 -0.003 0.000 2.460 42 D HA 0.218 4.858 4.640 -0.000 0.000 0.232 42 D C 1.112 177.407 176.300 -0.007 0.000 1.079 42 D CA -0.046 53.954 54.000 0.000 0.000 0.864 42 D CB 1.936 42.730 40.800 -0.011 0.000 1.048 42 D HN 0.547 nan 8.370 nan 0.000 0.523 43 S N 1.277 116.981 115.700 0.007 0.000 2.593 43 S HA -0.090 4.379 4.470 -0.000 0.000 0.217 43 S C 1.677 176.275 174.600 -0.003 0.000 0.966 43 S CA 0.561 58.761 58.200 -0.000 0.000 0.914 43 S CB -0.021 63.184 63.200 0.008 0.000 0.776 43 S HN 0.316 nan 8.310 nan 0.000 0.523 44 S N 1.652 117.352 115.700 -0.001 0.000 2.446 44 S HA -0.040 4.430 4.470 -0.000 0.000 0.225 44 S C 1.758 176.354 174.600 -0.006 0.000 1.016 44 S CA 0.975 59.174 58.200 -0.002 0.000 0.943 44 S CB -0.755 62.446 63.200 0.002 0.000 0.786 44 S HN 0.723 nan 8.310 nan 0.000 0.508 45 T N -1.844 112.704 114.554 -0.011 0.000 3.040 45 T HA 0.282 4.632 4.350 -0.000 0.000 0.266 45 T C 0.073 174.759 174.700 -0.023 0.000 1.005 45 T CA -0.094 61.997 62.100 -0.014 0.000 0.906 45 T CB -0.439 68.421 68.868 -0.014 0.000 1.082 45 T HN 0.227 nan 8.240 nan 0.000 0.531 46 N N 2.077 120.759 118.700 -0.030 0.000 2.726 46 N HA -0.139 4.601 4.740 -0.000 0.000 0.253 46 N C -0.630 174.833 175.510 -0.079 0.000 1.059 46 N CA 1.178 54.200 53.050 -0.046 0.000 0.701 46 N CB -1.286 37.181 38.487 -0.033 0.000 0.899 46 N HN 0.938 nan 8.380 nan 0.000 0.548 47 E N -0.346 119.795 120.200 -0.097 0.000 2.263 47 E HA 0.508 4.858 4.350 -0.000 0.000 0.268 47 E C -1.257 175.223 176.600 -0.201 0.000 0.884 47 E CA -0.675 55.632 56.400 -0.155 0.000 0.766 47 E CB 1.592 31.238 29.700 -0.090 0.000 1.196 47 E HN -0.004 nan 8.360 nan 0.000 0.416 48 V N 3.619 123.293 119.914 -0.399 0.000 2.581 48 V HA 0.354 4.474 4.120 -0.000 0.000 0.303 48 V C -0.665 175.235 176.094 -0.324 0.000 1.041 48 V CA -0.699 61.370 62.300 -0.385 0.000 0.907 48 V CB 1.933 33.480 31.823 -0.458 0.000 0.994 48 V HN 0.738 nan 8.190 nan 0.000 0.442 49 D N 3.610 123.945 120.400 -0.107 0.000 2.192 49 D HA 0.701 5.341 4.640 -0.000 0.000 0.246 49 D C -0.670 175.688 176.300 0.097 0.000 1.042 49 D CA -0.075 53.945 54.000 0.033 0.000 0.847 49 D CB 1.823 42.636 40.800 0.020 0.000 1.186 49 D HN 0.283 nan 8.370 nan 0.000 0.461 50 L N 1.048 122.401 121.223 0.218 0.000 2.370 50 L HA 0.667 5.007 4.340 -0.000 0.000 0.266 50 L C -0.794 176.158 176.870 0.137 0.000 1.002 50 L CA -1.162 53.824 54.840 0.243 0.000 0.818 50 L CB 2.225 44.542 42.059 0.431 0.000 1.325 50 L HN -0.011 nan 8.230 nan 0.000 0.418 51 V N 2.218 122.177 119.914 0.075 0.000 2.604 51 V HA 0.648 4.768 4.120 -0.000 0.000 0.305 51 V C -1.166 174.916 176.094 -0.020 0.000 1.043 51 V CA -0.539 61.687 62.300 -0.124 0.000 0.888 51 V CB 1.688 33.444 31.823 -0.112 0.000 0.995 51 V HN 0.752 nan 8.190 nan 0.000 0.429 52 Y N 2.727 123.012 120.300 -0.025 0.000 2.741 52 Y HA 0.728 5.277 4.550 -0.000 0.000 0.339 52 Y C -2.058 173.875 175.900 0.055 0.000 1.226 52 Y CA -1.676 56.392 58.100 -0.054 0.000 1.072 52 Y CB 0.935 39.405 38.460 0.016 0.000 1.331 52 Y HN 0.403 nan 8.280 nan 0.000 0.453 53 Y N 0.971 121.444 120.300 0.287 0.000 2.342 53 Y HA 0.498 5.048 4.550 -0.001 0.000 0.334 53 Y C -0.046 175.989 175.900 0.226 0.000 1.067 53 Y CA -1.628 56.564 58.100 0.153 0.000 1.128 53 Y CB 1.694 40.183 38.460 0.049 0.000 1.200 53 Y HN 0.662 nan 8.280 nan 0.000 0.464 54 E N 2.929 123.274 120.200 0.241 0.000 2.129 54 E HA 0.183 4.533 4.350 -0.000 0.000 0.268 54 E C -1.104 175.351 176.600 -0.241 0.000 0.900 54 E CA -0.641 55.736 56.400 -0.037 0.000 0.755 54 E CB 1.005 30.742 29.700 0.062 0.000 1.117 54 E HN 0.676 nan 8.360 nan 0.000 0.410 55 Q N 3.728 123.350 119.800 -0.297 0.000 2.241 55 Q HA 0.248 4.588 4.340 -0.000 0.000 0.254 55 Q C -1.159 174.715 176.000 -0.210 0.000 0.917 55 Q CA -0.340 55.319 55.803 -0.240 0.000 0.919 55 Q CB 1.348 29.989 28.738 -0.161 0.000 1.237 55 Q HN 0.596 nan 8.270 nan 0.000 0.434 56 Q N 3.032 122.783 119.800 -0.080 0.000 2.285 56 Q HA 0.482 4.821 4.340 -0.000 0.000 0.269 56 Q C -1.405 174.771 176.000 0.294 0.000 1.030 56 Q CA -0.533 55.358 55.803 0.146 0.000 0.788 56 Q CB 2.556 31.472 28.738 0.297 0.000 1.266 56 Q HN 0.534 nan 8.270 nan 0.000 0.438 57 R N 1.672 122.341 120.500 0.281 0.000 2.686 57 R HA 0.741 5.081 4.340 -0.000 0.000 0.283 57 R C -1.236 175.293 176.300 0.382 0.000 0.978 57 R CA -0.751 55.453 56.100 0.173 0.000 0.897 57 R CB 1.727 32.037 30.300 0.017 0.000 1.192 57 R HN 0.688 nan 8.270 nan 0.000 0.457 58 W N 0.344 121.666 121.300 0.036 0.000 2.961 58 W HA 0.615 5.275 4.660 -0.001 0.000 0.368 58 W C -1.757 174.754 176.519 -0.013 0.000 1.213 58 W CA -1.145 56.220 57.345 0.033 0.000 1.173 58 W CB 1.296 30.819 29.460 0.104 0.000 1.487 58 W HN 0.371 nan 8.180 nan 0.000 0.585 59 K N 1.953 122.427 120.400 0.124 0.000 2.615 59 K HA 0.504 4.823 4.320 -0.000 0.000 0.249 59 K C -1.970 174.620 176.600 -0.017 0.000 0.977 59 K CA -0.529 55.725 56.287 -0.056 0.000 0.833 59 K CB 1.316 33.770 32.500 -0.075 0.000 1.208 59 K HN 0.710 nan 8.250 nan 0.000 0.443 60 L N 4.054 125.229 121.223 -0.081 0.000 2.322 60 L HA 0.344 4.684 4.340 -0.000 0.000 0.281 60 L C 0.905 177.706 176.870 -0.115 0.000 1.014 60 L CA -0.977 53.773 54.840 -0.149 0.000 0.815 60 L CB 1.522 43.428 42.059 -0.254 0.000 1.247 60 L HN 0.665 nan 8.230 nan 0.000 0.421 61 N N 0.644 119.287 118.700 -0.094 0.000 2.381 61 N HA -0.134 4.606 4.740 -0.000 0.000 0.182 61 N C 1.739 177.232 175.510 -0.027 0.000 1.025 61 N CA 1.298 54.314 53.050 -0.056 0.000 0.888 61 N CB 0.049 38.516 38.487 -0.033 0.000 0.965 61 N HN 0.696 nan 8.380 nan 0.000 0.438 62 S N -0.124 115.556 115.700 -0.033 0.000 2.474 62 S HA 0.023 4.493 4.470 -0.000 0.000 0.235 62 S C 1.457 176.090 174.600 0.055 0.000 0.997 62 S CA 0.405 58.616 58.200 0.018 0.000 0.949 62 S CB -0.219 62.996 63.200 0.025 0.000 0.766 62 S HN 0.232 nan 8.310 nan 0.000 0.517 63 L N 0.822 122.069 121.223 0.040 0.000 2.848 63 L HA 0.427 4.767 4.340 -0.000 0.000 0.240 63 L C 0.078 177.033 176.870 0.141 0.000 1.232 63 L CA -0.167 54.741 54.840 0.114 0.000 1.031 63 L CB -0.156 41.960 42.059 0.095 0.000 1.338 63 L HN 0.273 nan 8.230 nan 0.000 0.509 64 M N -0.047 119.606 119.600 0.089 0.000 2.478 64 M HA 0.432 4.912 4.480 -0.000 0.000 0.327 64 M C -0.947 175.483 176.300 0.217 0.000 1.187 64 M CA -0.480 54.832 55.300 0.019 0.000 1.022 64 M CB 1.634 34.203 32.600 -0.052 0.000 1.629 64 M HN 0.113 nan 8.290 nan 0.000 0.461 65 W N 0.178 121.498 121.300 0.033 0.000 3.066 65 W HA 0.512 5.172 4.660 0.000 0.000 0.330 65 W C -2.034 174.553 176.519 0.113 0.000 1.253 65 W CA -0.916 56.459 57.345 0.050 0.000 1.187 65 W CB 0.471 29.863 29.460 -0.114 0.000 1.434 65 W HN 0.445 nan 8.180 nan 0.000 0.572 66 D N 3.341 123.976 120.400 0.391 0.000 2.396 66 D HA 0.323 4.963 4.640 -0.000 0.000 0.225 66 D C -1.100 175.459 176.300 0.430 0.000 1.121 66 D CA -2.535 51.603 54.000 0.231 0.000 0.853 66 D CB 1.670 42.567 40.800 0.161 0.000 1.043 66 D HN 0.086 nan 8.370 nan 0.000 0.500 67 P HA -0.231 nan 4.420 nan 0.000 0.219 67 P C 1.023 178.472 177.300 0.249 0.000 1.153 67 P CA 0.999 64.304 63.100 0.342 0.000 0.865 67 P CB 0.371 32.068 31.700 -0.005 0.000 0.788 68 N N -0.332 118.451 118.700 0.138 0.000 2.223 68 N HA -0.165 4.574 4.740 -0.000 0.000 0.185 68 N C 1.654 177.197 175.510 0.055 0.000 1.016 68 N CA 0.945 54.040 53.050 0.076 0.000 0.863 68 N CB -0.416 38.091 38.487 0.035 0.000 0.983 68 N HN 0.388 nan 8.380 nan 0.000 0.429 69 E N -0.886 119.359 120.200 0.076 0.000 2.489 69 E HA -0.053 4.296 4.350 -0.000 0.000 0.193 69 E C -0.319 176.046 176.600 -0.390 0.000 1.057 69 E CA 0.140 56.463 56.400 -0.130 0.000 0.866 69 E CB 0.248 29.860 29.700 -0.147 0.000 0.916 69 E HN 0.361 nan 8.360 nan 0.000 0.500 70 Y N -0.962 119.356 120.300 0.031 0.000 2.685 70 Y HA 0.290 4.840 4.550 -0.001 0.000 0.257 70 Y C 0.561 176.456 175.900 -0.010 0.000 1.053 70 Y CA -0.116 57.967 58.100 -0.028 0.000 1.106 70 Y CB 1.395 39.785 38.460 -0.117 0.000 1.193 70 Y HN 0.071 nan 8.280 nan 0.000 0.602 71 G N 1.618 110.467 108.800 0.081 0.000 2.350 71 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.298 71 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.298 71 G C 0.342 175.289 174.900 0.079 0.000 1.037 71 G CA 0.560 45.694 45.100 0.057 0.000 1.074 71 G HN 0.600 nan 8.290 nan 0.000 0.511 72 N N -2.092 116.664 118.700 0.094 0.000 2.714 72 N HA -0.190 4.549 4.740 -0.000 0.000 0.250 72 N C 0.574 176.156 175.510 0.121 0.000 1.117 72 N CA 1.578 54.679 53.050 0.085 0.000 0.719 72 N CB -0.982 37.532 38.487 0.046 0.000 1.081 72 N HN 0.794 nan 8.380 nan 0.000 0.557 73 I N 1.044 121.730 120.570 0.193 0.000 2.396 73 I HA 0.023 4.193 4.170 -0.000 0.000 0.289 73 I C 1.740 178.109 176.117 0.419 0.000 1.056 73 I CA 0.164 61.609 61.300 0.242 0.000 1.365 73 I CB 0.950 39.052 38.000 0.169 0.000 1.407 73 I HN 0.118 nan 8.210 nan 0.000 0.509 74 T N 0.534 115.288 114.554 0.333 0.000 3.044 74 T HA 0.200 4.550 4.350 -0.000 0.000 0.250 74 T C -0.108 174.896 174.700 0.506 0.000 1.081 74 T CA -0.061 62.244 62.100 0.342 0.000 1.040 74 T CB -0.202 68.767 68.868 0.169 0.000 0.962 74 T HN 0.764 nan 8.240 nan 0.000 0.506 75 D N 0.291 121.013 120.400 0.537 0.000 2.764 75 D HA 0.512 5.152 4.640 -0.000 0.000 0.293 75 D C -1.038 175.484 176.300 0.371 0.000 1.287 75 D CA -1.164 53.096 54.000 0.433 0.000 0.768 75 D CB 0.368 41.257 40.800 0.148 0.000 1.288 75 D HN 0.270 nan 8.370 nan 0.000 0.426 76 F N -3.245 116.806 119.950 0.168 0.000 2.773 76 F HA 0.803 5.330 4.527 -0.000 0.000 0.314 76 F C -1.492 174.348 175.800 0.066 0.000 1.160 76 F CA -1.336 56.706 58.000 0.070 0.000 0.920 76 F CB 1.239 40.234 39.000 -0.008 0.000 1.323 76 F HN 0.267 nan 8.300 nan 0.000 0.457 77 R N 0.933 121.627 120.500 0.323 0.000 2.346 77 R HA 0.744 5.084 4.340 -0.000 0.000 0.311 77 R C -0.729 175.781 176.300 0.349 0.000 0.983 77 R CA -0.499 55.728 56.100 0.211 0.000 0.880 77 R CB 1.640 32.016 30.300 0.126 0.000 1.100 77 R HN 0.901 nan 8.270 nan 0.000 0.453 78 T N 0.206 114.918 114.554 0.263 0.000 2.868 78 T HA 0.322 4.671 4.350 -0.000 0.000 0.306 78 T C -0.834 173.911 174.700 0.075 0.000 1.224 78 T CA -0.588 61.652 62.100 0.235 0.000 1.012 78 T CB 1.247 70.372 68.868 0.429 0.000 1.221 78 T HN 0.496 nan 8.240 nan 0.000 0.499 79 S N 1.731 117.439 115.700 0.013 0.000 2.552 79 S HA 0.347 4.816 4.470 -0.000 0.000 0.289 79 S C 1.677 176.218 174.600 -0.098 0.000 1.304 79 S CA 0.244 58.422 58.200 -0.036 0.000 1.063 79 S CB 0.245 63.416 63.200 -0.049 0.000 0.848 79 S HN 0.922 nan 8.310 nan 0.000 0.499 80 A N 4.816 127.564 122.820 -0.121 0.000 2.019 80 A HA 0.113 4.433 4.320 -0.000 0.000 0.219 80 A C 2.277 179.749 177.584 -0.187 0.000 1.164 80 A CA 1.625 53.521 52.037 -0.235 0.000 0.644 80 A CB -1.167 17.569 19.000 -0.440 0.000 0.805 80 A HN 1.317 nan 8.150 nan 0.000 0.449 81 A N -0.336 122.401 122.820 -0.139 0.000 2.172 81 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 81 A C 1.323 178.826 177.584 -0.136 0.000 1.154 81 A CA 1.455 53.425 52.037 -0.112 0.000 0.701 81 A CB -0.333 18.621 19.000 -0.077 0.000 0.789 81 A HN 0.422 nan 8.150 nan 0.000 0.465 82 D N -0.366 119.897 120.400 -0.227 0.000 2.347 82 D HA 0.147 4.787 4.640 -0.000 0.000 0.213 82 D C 0.865 176.946 176.300 -0.366 0.000 0.985 82 D CA 0.648 54.399 54.000 -0.415 0.000 0.879 82 D CB 0.057 40.371 40.800 -0.811 0.000 0.919 82 D HN 0.741 nan 8.370 nan 0.000 0.526 83 I N -4.637 115.839 120.570 -0.156 0.000 3.206 83 I HA 0.556 4.725 4.170 -0.000 0.000 0.313 83 I C -0.880 175.344 176.117 0.179 0.000 1.103 83 I CA -1.482 59.857 61.300 0.064 0.000 0.985 83 I CB 1.845 39.931 38.000 0.142 0.000 1.240 83 I HN -0.226 nan 8.210 nan 0.000 0.464 84 W N 2.956 124.337 121.300 0.134 0.000 2.313 84 W HA 0.636 5.296 4.660 -0.000 0.000 0.328 84 W C -0.743 175.819 176.519 0.071 0.000 1.197 84 W CA 0.307 57.726 57.345 0.124 0.000 1.235 84 W CB 1.313 30.929 29.460 0.261 0.000 1.158 84 W HN 0.752 nan 8.180 nan 0.000 0.578 85 T N 4.316 118.422 114.554 -0.748 0.000 2.906 85 T HA 0.540 4.890 4.350 -0.000 0.000 0.295 85 T C -2.594 171.080 174.700 -1.710 0.000 1.061 85 T CA -2.044 59.469 62.100 -0.978 0.000 1.000 85 T CB 1.502 70.054 68.868 -0.526 0.000 1.103 85 T HN 0.279 nan 8.240 nan 0.000 0.486 86 P HA 0.219 nan 4.420 nan 0.000 0.273 86 P C -0.310 176.692 177.300 -0.496 0.000 1.250 86 P CA -0.157 62.347 63.100 -0.993 0.000 0.793 86 P CB 0.512 31.898 31.700 -0.523 0.000 1.011 87 D N 0.218 120.519 120.400 -0.165 0.000 2.738 87 D HA 0.080 4.720 4.640 -0.000 0.000 0.246 87 D C 0.199 176.576 176.300 0.128 0.000 1.270 87 D CA -0.303 53.697 54.000 0.000 0.000 0.833 87 D CB -0.502 40.367 40.800 0.116 0.000 1.040 87 D HN 0.057 nan 8.370 nan 0.000 0.487 88 I N 1.098 121.726 120.570 0.097 0.000 2.618 88 I HA 0.162 4.331 4.170 -0.000 0.000 0.284 88 I C 0.421 176.657 176.117 0.199 0.000 1.146 88 I CA 0.402 61.800 61.300 0.163 0.000 1.425 88 I CB 0.180 38.264 38.000 0.139 0.000 1.383 88 I HN -0.045 nan 8.210 nan 0.000 0.562 89 T N 4.328 118.983 114.554 0.168 0.000 2.956 89 T HA 0.532 4.882 4.350 -0.000 0.000 0.312 89 T C -0.160 174.353 174.700 -0.311 0.000 1.151 89 T CA -0.607 61.537 62.100 0.074 0.000 1.024 89 T CB 1.970 70.993 68.868 0.258 0.000 1.140 89 T HN 0.717 nan 8.240 nan 0.000 0.473 90 A N 1.630 124.105 122.820 -0.574 0.000 2.522 90 A HA 0.334 4.653 4.320 -0.000 0.000 0.256 90 A C 0.238 177.728 177.584 -0.156 0.000 1.086 90 A CA 0.127 51.641 52.037 -0.872 0.000 0.763 90 A CB -0.286 18.301 19.000 -0.688 0.000 1.024 90 A HN 0.872 nan 8.150 nan 0.000 0.502 91 Y N 1.730 121.957 120.300 -0.122 0.000 2.578 91 Y HA 0.105 4.655 4.550 -0.001 0.000 0.297 91 Y C 1.939 177.884 175.900 0.075 0.000 1.176 91 Y CA 0.877 59.026 58.100 0.081 0.000 1.315 91 Y CB 0.165 38.620 38.460 -0.008 0.000 1.031 91 Y HN 0.652 nan 8.280 nan 0.000 0.524 92 S N -0.457 115.340 115.700 0.161 0.000 2.941 92 S HA 0.202 4.672 4.470 -0.000 0.000 0.248 92 S C -0.010 174.683 174.600 0.154 0.000 0.962 92 S CA -0.321 57.967 58.200 0.147 0.000 1.092 92 S CB -0.770 62.512 63.200 0.136 0.000 1.113 92 S HN 0.212 nan 8.310 nan 0.000 0.512 93 S N 0.675 116.451 115.700 0.127 0.000 2.652 93 S HA 0.479 4.949 4.470 -0.000 0.000 0.270 93 S C 1.110 175.769 174.600 0.099 0.000 1.243 93 S CA 0.318 58.598 58.200 0.133 0.000 0.999 93 S CB 1.230 64.482 63.200 0.086 0.000 0.973 93 S HN 0.498 nan 8.310 nan 0.000 0.544 94 T N -1.227 113.378 114.554 0.085 0.000 2.971 94 T HA 0.389 4.738 4.350 -0.000 0.000 0.252 94 T C 0.553 175.273 174.700 0.033 0.000 1.022 94 T CA -0.386 61.743 62.100 0.049 0.000 0.980 94 T CB -0.125 68.761 68.868 0.030 0.000 1.044 94 T HN 0.664 nan 8.240 nan 0.000 0.501 95 R N 0.967 121.490 120.500 0.039 0.000 2.836 95 R HA 0.584 4.924 4.340 -0.000 0.000 0.269 95 R C -3.164 173.147 176.300 0.019 0.000 1.010 95 R CA -2.263 53.850 56.100 0.023 0.000 0.930 95 R CB 0.826 31.138 30.300 0.021 0.000 1.218 95 R HN 0.034 nan 8.270 nan 0.000 0.473 96 P HA 0.018 nan 4.420 nan 0.000 0.271 96 P C -0.381 176.925 177.300 0.009 0.000 1.220 96 P CA -0.323 62.773 63.100 -0.007 0.000 0.768 96 P CB 0.627 32.317 31.700 -0.017 0.000 0.848 97 V N 3.969 123.893 119.914 0.016 0.000 2.788 97 V HA -0.085 4.035 4.120 -0.000 0.000 0.307 97 V C 0.167 176.271 176.094 0.017 0.000 1.069 97 V CA 0.769 63.091 62.300 0.036 0.000 1.173 97 V CB 0.074 31.934 31.823 0.062 0.000 0.925 97 V HN 0.501 nan 8.190 nan 0.000 0.492 98 Q N 4.039 123.843 119.800 0.007 0.000 2.312 98 Q HA 0.546 4.886 4.340 -0.000 0.000 0.263 98 Q C -1.139 174.854 176.000 -0.012 0.000 0.995 98 Q CA -0.724 55.076 55.803 -0.005 0.000 0.853 98 Q CB 2.367 31.098 28.738 -0.012 0.000 1.300 98 Q HN 0.641 nan 8.270 nan 0.000 0.448 99 V N 4.719 124.633 119.914 -0.001 0.000 2.350 99 V HA 0.155 4.275 4.120 -0.000 0.000 0.276 99 V C 0.584 176.678 176.094 -0.000 0.000 1.028 99 V CA -0.151 62.153 62.300 0.006 0.000 0.860 99 V CB 0.838 32.678 31.823 0.029 0.000 0.990 99 V HN 0.761 nan 8.190 nan 0.000 0.453 100 L N 3.905 125.124 121.223 -0.007 0.000 2.628 100 L HA 0.298 4.638 4.340 -0.000 0.000 0.229 100 L C 0.769 177.644 176.870 0.009 0.000 1.137 100 L CA 0.228 55.066 54.840 -0.004 0.000 0.909 100 L CB -0.077 41.974 42.059 -0.014 0.000 1.137 100 L HN 0.794 nan 8.230 nan 0.000 0.470 101 S N -1.794 113.914 115.700 0.013 0.000 2.625 101 S HA 0.671 5.141 4.470 -0.000 0.000 0.271 101 S C -2.939 171.673 174.600 0.021 0.000 1.161 101 S CA -1.211 56.995 58.200 0.009 0.000 0.820 101 S CB 1.510 64.703 63.200 -0.011 0.000 1.137 101 S HN -0.217 nan 8.310 nan 0.000 0.470 102 P HA 0.276 nan 4.420 nan 0.000 0.269 102 P C -1.108 176.236 177.300 0.074 0.000 1.209 102 P CA -0.111 63.010 63.100 0.035 0.000 0.776 102 P CB 0.121 31.835 31.700 0.024 0.000 0.876 103 Q N 1.963 121.827 119.800 0.106 0.000 2.509 103 Q HA 0.458 4.798 4.340 -0.000 0.000 0.236 103 Q C -0.569 175.521 176.000 0.150 0.000 1.073 103 Q CA -0.029 55.902 55.803 0.213 0.000 0.867 103 Q CB 0.283 29.144 28.738 0.204 0.000 1.181 103 Q HN 0.419 nan 8.270 nan 0.000 0.526 104 I N 1.214 121.895 120.570 0.185 0.000 2.533 104 I HA 0.629 4.799 4.170 -0.000 0.000 0.290 104 I C -0.395 175.811 176.117 0.149 0.000 1.056 104 I CA -0.870 60.493 61.300 0.105 0.000 1.057 104 I CB 1.914 39.957 38.000 0.071 0.000 1.240 104 I HN 0.434 nan 8.210 nan 0.000 0.423 105 A N 5.190 128.054 122.820 0.074 0.000 2.261 105 A HA 0.815 5.135 4.320 -0.000 0.000 0.323 105 A C -0.974 176.602 177.584 -0.013 0.000 1.107 105 A CA -0.622 51.453 52.037 0.064 0.000 0.883 105 A CB 1.843 20.818 19.000 -0.042 0.000 1.251 105 A HN 0.481 nan 8.150 nan 0.000 0.502 106 V N 0.863 120.730 119.914 -0.079 0.000 2.459 106 V HA 0.619 4.739 4.120 -0.000 0.000 0.295 106 V C -0.966 174.967 176.094 -0.268 0.000 1.029 106 V CA -0.373 61.840 62.300 -0.145 0.000 0.874 106 V CB 1.401 33.164 31.823 -0.100 0.000 0.985 106 V HN 0.691 nan 8.190 nan 0.000 0.438 107 V N 5.729 125.385 119.914 -0.430 0.000 2.513 107 V HA 0.589 4.709 4.120 -0.000 0.000 0.299 107 V C 0.278 176.174 176.094 -0.330 0.000 1.035 107 V CA -0.334 61.688 62.300 -0.462 0.000 0.889 107 V CB 2.136 33.586 31.823 -0.622 0.000 0.988 107 V HN 0.977 nan 8.190 nan 0.000 0.440 108 T N 2.099 116.492 114.554 -0.269 0.000 2.918 108 T HA 0.321 4.670 4.350 -0.000 0.000 0.286 108 T C 1.081 175.346 174.700 -0.726 0.000 1.026 108 T CA -0.090 61.817 62.100 -0.322 0.000 1.031 108 T CB 1.291 69.947 68.868 -0.353 0.000 1.046 108 T HN 0.999 nan 8.240 nan 0.000 0.479 109 H N 1.310 119.648 119.070 -1.220 0.000 2.390 109 H HA -0.150 4.406 4.556 -0.000 0.000 0.298 109 H C 1.471 176.207 175.328 -0.987 0.000 1.106 109 H CA 2.192 56.970 56.048 -2.118 0.000 1.297 109 H CB -0.333 28.338 29.762 -1.819 0.000 1.375 109 H HN 0.602 nan 8.280 nan 0.000 0.509 110 D N -0.135 119.560 120.400 -1.174 0.000 2.378 110 D HA 0.028 4.668 4.640 -0.000 0.000 0.227 110 D C 1.748 177.802 176.300 -0.410 0.000 1.012 110 D CA 0.770 54.378 54.000 -0.654 0.000 0.905 110 D CB -0.507 39.926 40.800 -0.611 0.000 0.895 110 D HN 0.771 nan 8.370 nan 0.000 0.532 111 G N -0.977 107.578 108.800 -0.408 0.000 2.175 111 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 111 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 111 G C 0.279 175.024 174.900 -0.260 0.000 0.982 111 G CA 0.146 45.099 45.100 -0.246 0.000 0.641 111 G HN 0.429 nan 8.290 nan 0.000 0.527 112 S N -0.346 115.165 115.700 -0.316 0.000 2.564 112 S HA 0.587 5.057 4.470 -0.000 0.000 0.278 112 S C 0.379 174.734 174.600 -0.408 0.000 1.333 112 S CA -0.029 57.976 58.200 -0.325 0.000 1.048 112 S CB 2.210 65.240 63.200 -0.283 0.000 0.900 112 S HN 0.808 nan 8.310 nan 0.000 0.505 113 V N 4.251 123.806 119.914 -0.597 0.000 2.823 113 V HA 0.682 4.801 4.120 -0.000 0.000 0.312 113 V C -0.225 175.450 176.094 -0.699 0.000 1.072 113 V CA -0.707 61.121 62.300 -0.787 0.000 0.937 113 V CB 1.917 32.889 31.823 -1.418 0.000 1.013 113 V HN 0.913 nan 8.190 nan 0.000 0.430 114 M N 5.247 124.584 119.600 -0.438 0.000 2.534 114 M HA 0.708 5.188 4.480 -0.000 0.000 0.280 114 M C -2.516 173.815 176.300 0.051 0.000 1.217 114 M CA -0.524 54.663 55.300 -0.189 0.000 0.893 114 M CB 2.563 35.090 32.600 -0.123 0.000 1.730 114 M HN 0.835 nan 8.290 nan 0.000 0.483 115 F N 3.283 123.189 119.950 -0.074 0.000 2.650 115 F HA 0.706 5.233 4.527 -0.001 0.000 0.310 115 F C -2.106 173.693 175.800 -0.002 0.000 1.112 115 F CA -0.841 57.142 58.000 -0.028 0.000 0.986 115 F CB 1.218 40.228 39.000 0.017 0.000 1.285 115 F HN 0.328 nan 8.300 nan 0.000 0.440 116 I N 4.387 124.729 120.570 -0.379 0.000 2.925 116 I HA 0.317 4.487 4.170 -0.000 0.000 0.296 116 I C -2.445 173.456 176.117 -0.360 0.000 1.413 116 I CA -1.804 59.264 61.300 -0.388 0.000 0.932 116 I CB 0.453 38.315 38.000 -0.231 0.000 1.873 116 I HN 0.347 nan 8.210 nan 0.000 0.619 117 P HA 0.357 nan 4.420 nan 0.000 0.272 117 P C -0.370 176.883 177.300 -0.078 0.000 1.240 117 P CA -0.304 62.675 63.100 -0.201 0.000 0.791 117 P CB 1.239 32.854 31.700 -0.142 0.000 0.978 118 A N 2.084 124.905 122.820 0.002 0.000 2.301 118 A HA 0.507 4.827 4.320 -0.000 0.000 0.312 118 A C -0.053 177.520 177.584 -0.019 0.000 1.182 118 A CA -0.408 51.693 52.037 0.107 0.000 0.826 118 A CB 0.540 19.660 19.000 0.200 0.000 1.134 118 A HN 0.523 nan 8.150 nan 0.000 0.501 119 Q N 0.822 120.523 119.800 -0.165 0.000 2.484 119 Q HA 0.531 4.871 4.340 -0.000 0.000 0.285 119 Q C -0.989 174.769 176.000 -0.403 0.000 1.097 119 Q CA -0.806 54.851 55.803 -0.244 0.000 0.802 119 Q CB 2.661 31.268 28.738 -0.217 0.000 1.444 119 Q HN 0.775 nan 8.270 nan 0.000 0.429 120 R N 1.321 121.686 120.500 -0.224 0.000 2.451 120 R HA 0.520 4.859 4.340 -0.000 0.000 0.307 120 R C -1.658 174.619 176.300 -0.038 0.000 0.965 120 R CA -0.540 55.466 56.100 -0.156 0.000 0.865 120 R CB 0.852 31.107 30.300 -0.074 0.000 1.174 120 R HN 0.548 nan 8.270 nan 0.000 0.455 121 L N 2.707 123.967 121.223 0.061 0.000 2.346 121 L HA 0.519 4.858 4.340 -0.000 0.000 0.276 121 L C -1.138 175.889 176.870 0.261 0.000 1.006 121 L CA -0.047 54.922 54.840 0.214 0.000 0.817 121 L CB 2.404 44.700 42.059 0.395 0.000 1.272 121 L HN 0.559 nan 8.230 nan 0.000 0.421 122 S N 4.994 120.818 115.700 0.207 0.000 2.456 122 S HA 0.728 5.198 4.470 -0.000 0.000 0.316 122 S C -0.830 173.909 174.600 0.231 0.000 1.089 122 S CA -0.412 57.878 58.200 0.151 0.000 1.101 122 S CB 0.527 63.761 63.200 0.055 0.000 0.995 122 S HN 0.466 nan 8.310 nan 0.000 0.468 123 F N -0.384 119.585 119.950 0.033 0.000 2.640 123 F HA 0.703 5.230 4.527 -0.000 0.000 0.324 123 F C -0.565 175.251 175.800 0.025 0.000 1.077 123 F CA -1.877 56.137 58.000 0.024 0.000 0.965 123 F CB 0.719 39.729 39.000 0.017 0.000 1.351 123 F HN 0.261 nan 8.300 nan 0.000 0.487 124 M N 2.678 122.338 119.600 0.100 0.000 2.251 124 M HA 0.354 4.833 4.480 -0.000 0.000 0.346 124 M C -0.819 175.447 176.300 -0.058 0.000 1.499 124 M CA 0.230 55.529 55.300 -0.001 0.000 1.128 124 M CB 0.285 32.928 32.600 0.072 0.000 1.809 124 M HN 0.718 nan 8.290 nan 0.000 0.464 125 c N 3.623 122.127 118.600 -0.159 0.000 2.931 125 c HA 0.309 4.878 4.570 -0.000 0.000 0.370 125 c C -1.248 172.794 174.090 -0.080 0.000 1.071 125 c CA -0.911 55.349 56.329 -0.114 0.000 1.266 125 c CB 1.792 44.179 42.510 -0.205 0.000 1.691 125 c HN 0.867 nan 8.230 nan 0.000 0.511 126 D N 5.489 125.866 120.400 -0.038 0.000 2.347 126 D HA 0.411 5.051 4.640 -0.000 0.000 0.235 126 D C -1.589 174.684 176.300 -0.045 0.000 1.149 126 D CA -1.721 52.258 54.000 -0.036 0.000 0.850 126 D CB 1.649 42.435 40.800 -0.024 0.000 1.061 126 D HN 0.422 nan 8.370 nan 0.000 0.487 127 P HA 0.057 nan 4.420 nan 0.000 0.245 127 P C -0.022 177.225 177.300 -0.088 0.000 1.206 127 P CA -0.043 63.019 63.100 -0.062 0.000 0.781 127 P CB 0.079 31.775 31.700 -0.007 0.000 0.994 128 T N 1.023 115.542 114.554 -0.059 0.000 2.750 128 T HA 0.255 4.605 4.350 -0.000 0.000 0.277 128 T C 1.465 176.119 174.700 -0.076 0.000 0.996 128 T CA 1.670 63.739 62.100 -0.052 0.000 1.195 128 T CB -0.598 68.249 68.868 -0.035 0.000 0.963 128 T HN 0.419 nan 8.240 nan 0.000 0.516 129 G N 2.253 111.011 108.800 -0.069 0.000 2.184 129 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.206 129 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.206 129 G C 0.988 175.820 174.900 -0.114 0.000 0.995 129 G CA 0.089 45.141 45.100 -0.081 0.000 0.651 129 G HN 0.693 nan 8.290 nan 0.000 0.511 130 V N 1.797 121.634 119.914 -0.129 0.000 2.626 130 V HA -0.027 4.093 4.120 -0.000 0.000 0.252 130 V C 2.369 178.464 176.094 0.001 0.000 1.067 130 V CA 2.926 65.141 62.300 -0.142 0.000 1.081 130 V CB -0.144 31.625 31.823 -0.091 0.000 0.686 130 V HN 0.620 nan 8.190 nan 0.000 0.468 131 D N -0.025 120.384 120.400 0.015 0.000 2.355 131 D HA 0.005 4.644 4.640 -0.000 0.000 0.218 131 D C 1.228 177.535 176.300 0.013 0.000 1.004 131 D CA 0.830 54.851 54.000 0.034 0.000 0.880 131 D CB -0.251 40.569 40.800 0.033 0.000 0.911 131 D HN 0.621 nan 8.370 nan 0.000 0.528 132 S N -0.554 115.140 115.700 -0.009 0.000 2.694 132 S HA 0.202 4.672 4.470 -0.000 0.000 0.278 132 S C 1.077 175.670 174.600 -0.010 0.000 1.152 132 S CA -0.719 57.474 58.200 -0.012 0.000 1.010 132 S CB 2.008 65.193 63.200 -0.024 0.000 1.104 132 S HN 0.038 nan 8.310 nan 0.000 0.547 133 E N 0.079 120.272 120.200 -0.011 0.000 2.170 133 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 133 E C 1.658 178.248 176.600 -0.016 0.000 0.981 133 E CA 0.517 56.913 56.400 -0.007 0.000 0.830 133 E CB -0.096 29.601 29.700 -0.005 0.000 0.775 133 E HN 0.753 nan 8.360 nan 0.000 0.470 134 E N 0.081 120.265 120.200 -0.027 0.000 2.274 134 E HA 0.013 4.363 4.350 -0.000 0.000 0.194 134 E C 1.012 177.576 176.600 -0.060 0.000 0.996 134 E CA 0.358 56.736 56.400 -0.037 0.000 0.840 134 E CB 0.092 29.770 29.700 -0.036 0.000 0.772 134 E HN 0.337 nan 8.360 nan 0.000 0.491 135 G N 0.701 109.453 108.800 -0.081 0.000 2.642 135 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.231 135 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.231 135 G C -0.637 174.127 174.900 -0.227 0.000 1.338 135 G CA -0.279 44.727 45.100 -0.156 0.000 0.883 135 G HN 0.307 nan 8.290 nan 0.000 0.570 136 V N -0.743 118.925 119.914 -0.411 0.000 3.007 136 V HA 0.863 4.982 4.120 -0.000 0.000 0.311 136 V C -0.046 175.835 176.094 -0.355 0.000 1.120 136 V CA 0.345 62.412 62.300 -0.389 0.000 0.980 136 V CB 2.345 33.891 31.823 -0.461 0.000 1.033 136 V HN 1.497 nan 8.190 nan 0.000 0.429 137 T N 4.354 118.814 114.554 -0.157 0.000 2.786 137 T HA 0.514 4.864 4.350 -0.000 0.000 0.283 137 T C -0.666 174.068 174.700 0.057 0.000 0.992 137 T CA -0.197 61.888 62.100 -0.026 0.000 0.954 137 T CB 0.732 69.597 68.868 -0.004 0.000 0.934 137 T HN 0.813 nan 8.240 nan 0.000 0.440 138 c N 3.001 121.716 118.600 0.193 0.000 2.435 138 c HA 0.983 5.553 4.570 -0.000 0.000 0.333 138 c C 0.445 174.701 174.090 0.278 0.000 1.202 138 c CA -0.501 56.003 56.329 0.291 0.000 1.830 138 c CB 0.507 43.289 42.510 0.453 0.000 2.326 138 c HN 1.059 nan 8.230 nan 0.000 0.507 139 A N 1.663 124.658 122.820 0.292 0.000 2.539 139 A HA 0.893 5.213 4.320 -0.000 0.000 0.296 139 A C -1.423 176.224 177.584 0.105 0.000 1.073 139 A CA -0.480 51.639 52.037 0.136 0.000 0.700 139 A CB 1.616 20.670 19.000 0.089 0.000 1.296 139 A HN 1.309 nan 8.150 nan 0.000 0.405 140 V N 1.180 121.039 119.914 -0.091 0.000 2.891 140 V HA 0.620 4.740 4.120 -0.000 0.000 0.304 140 V C -1.121 174.921 176.094 -0.087 0.000 1.171 140 V CA -0.636 61.564 62.300 -0.168 0.000 0.943 140 V CB 1.963 33.433 31.823 -0.590 0.000 1.037 140 V HN 0.983 nan 8.190 nan 0.000 0.427 141 K N 4.978 125.328 120.400 -0.083 0.000 2.211 141 K HA 0.602 4.922 4.320 -0.000 0.000 0.275 141 K C -1.506 174.900 176.600 -0.323 0.000 1.024 141 K CA -0.348 55.910 56.287 -0.049 0.000 0.887 141 K CB 1.029 33.576 32.500 0.079 0.000 1.084 141 K HN 0.597 nan 8.250 nan 0.000 0.463 142 F N 1.998 121.802 119.950 -0.244 0.000 2.411 142 F HA 0.554 5.080 4.527 -0.000 0.000 0.352 142 F C 0.803 176.383 175.800 -0.367 0.000 1.123 142 F CA -0.090 57.739 58.000 -0.285 0.000 1.044 142 F CB 2.142 41.120 39.000 -0.037 0.000 1.135 142 F HN 0.621 nan 8.300 nan 0.000 0.461 143 G N 0.880 109.390 108.800 -0.484 0.000 2.646 143 G HA2 0.377 4.337 3.960 -0.000 0.000 0.291 143 G HA3 0.377 4.337 3.960 -0.000 0.000 0.291 143 G C -1.497 173.426 174.900 0.039 0.000 1.445 143 G CA -0.916 44.063 45.100 -0.202 0.000 0.814 143 G HN 0.544 nan 8.290 nan 0.000 0.495 144 S N -0.219 115.629 115.700 0.247 0.000 2.549 144 S HA 0.048 4.518 4.470 -0.000 0.000 0.286 144 S C 0.968 175.839 174.600 0.452 0.000 1.314 144 S CA -0.183 58.225 58.200 0.347 0.000 1.062 144 S CB 0.248 63.667 63.200 0.365 0.000 0.865 144 S HN 0.589 nan 8.310 nan 0.000 0.498 145 W N 4.461 125.903 121.300 0.237 0.000 2.584 145 W HA 0.034 4.694 4.660 -0.000 0.000 0.264 145 W C 1.106 177.660 176.519 0.058 0.000 1.264 145 W CA 1.357 58.812 57.345 0.183 0.000 1.306 145 W CB 0.179 29.703 29.460 0.107 0.000 1.110 145 W HN 0.747 nan 8.180 nan 0.000 0.606 146 V N -4.103 115.853 119.914 0.069 0.000 3.380 146 V HA 0.272 4.392 4.120 -0.000 0.000 0.277 146 V C -0.597 175.360 176.094 -0.228 0.000 1.590 146 V CA -0.299 61.914 62.300 -0.145 0.000 1.019 146 V CB -0.751 30.929 31.823 -0.239 0.000 0.828 146 V HN -0.106 nan 8.190 nan 0.000 0.427 147 Y N 2.731 123.126 120.300 0.158 0.000 2.334 147 Y HA 0.761 5.311 4.550 -0.000 0.000 0.328 147 Y C 1.074 177.035 175.900 0.101 0.000 1.130 147 Y CA 0.008 58.187 58.100 0.131 0.000 1.163 147 Y CB 1.654 40.198 38.460 0.141 0.000 1.207 147 Y HN 0.319 nan 8.280 nan 0.000 0.471 148 S N 0.173 115.976 115.700 0.171 0.000 2.707 148 S HA 0.388 4.858 4.470 -0.000 0.000 0.276 148 S C 1.453 175.974 174.600 -0.130 0.000 1.179 148 S CA -0.317 57.782 58.200 -0.169 0.000 0.992 148 S CB 1.121 64.026 63.200 -0.492 0.000 1.030 148 S HN 0.933 nan 8.310 nan 0.000 0.554 149 G N -0.106 108.483 108.800 -0.350 0.000 2.499 149 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.221 149 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.221 149 G C 0.733 175.574 174.900 -0.098 0.000 1.109 149 G CA 0.503 45.459 45.100 -0.241 0.000 0.749 149 G HN 0.603 nan 8.290 nan 0.000 0.568 150 F N 0.596 120.484 119.950 -0.103 0.000 2.456 150 F HA 0.181 4.707 4.527 -0.001 0.000 0.298 150 F C 2.507 178.299 175.800 -0.014 0.000 1.104 150 F CA 0.675 58.646 58.000 -0.049 0.000 1.435 150 F CB -0.000 38.970 39.000 -0.050 0.000 1.078 150 F HN 0.272 nan 8.300 nan 0.000 0.546 151 E N -0.750 119.565 120.200 0.192 0.000 2.206 151 E HA 0.232 4.582 4.350 -0.000 0.000 0.195 151 E C 0.237 176.841 176.600 0.008 0.000 0.935 151 E CA 0.374 56.837 56.400 0.105 0.000 0.875 151 E CB 0.737 30.565 29.700 0.213 0.000 0.841 151 E HN 0.093 nan 8.360 nan 0.000 0.477 152 I N 1.941 122.539 120.570 0.047 0.000 2.410 152 I HA 0.165 4.335 4.170 -0.000 0.000 0.286 152 I C -1.148 175.003 176.117 0.056 0.000 1.009 152 I CA -0.806 60.515 61.300 0.035 0.000 1.111 152 I CB 1.623 39.652 38.000 0.049 0.000 1.262 152 I HN -0.053 nan 8.210 nan 0.000 0.443 153 D N 7.057 127.488 120.400 0.051 0.000 2.313 153 D HA 0.323 4.963 4.640 -0.000 0.000 0.239 153 D C -1.039 175.292 176.300 0.052 0.000 1.142 153 D CA -0.204 53.822 54.000 0.044 0.000 0.847 153 D CB 1.239 42.067 40.800 0.046 0.000 1.082 153 D HN 0.197 nan 8.370 nan 0.000 0.480 154 L N 3.985 125.237 121.223 0.047 0.000 2.309 154 L HA 0.537 4.877 4.340 -0.000 0.000 0.282 154 L C -0.610 176.281 176.870 0.035 0.000 1.036 154 L CA -0.079 54.791 54.840 0.051 0.000 0.806 154 L CB 0.930 43.027 42.059 0.064 0.000 1.220 154 L HN 0.381 nan 8.230 nan 0.000 0.429 155 K N 1.839 122.255 120.400 0.027 0.000 2.469 155 K HA 0.765 5.085 4.320 -0.000 0.000 0.268 155 K C -1.234 175.362 176.600 -0.007 0.000 1.027 155 K CA -0.860 55.435 56.287 0.013 0.000 0.893 155 K CB 2.195 34.705 32.500 0.017 0.000 1.460 155 K HN 0.649 nan 8.250 nan 0.000 0.449 156 T N -2.553 111.994 114.554 -0.012 0.000 2.893 156 T HA 0.260 4.610 4.350 -0.000 0.000 0.293 156 T C -0.085 174.603 174.700 -0.019 0.000 1.027 156 T CA -0.727 61.355 62.100 -0.030 0.000 0.988 156 T CB 1.587 70.439 68.868 -0.027 0.000 1.043 156 T HN 0.361 nan 8.240 nan 0.000 0.461 157 D N 1.017 121.402 120.400 -0.026 0.000 2.149 157 D HA 0.079 4.719 4.640 -0.000 0.000 0.201 157 D C 0.949 177.242 176.300 -0.012 0.000 0.972 157 D CA 1.342 55.332 54.000 -0.017 0.000 0.835 157 D CB 0.352 41.139 40.800 -0.021 0.000 0.966 157 D HN 0.716 nan 8.370 nan 0.000 0.476 158 T N -1.093 113.453 114.554 -0.013 0.000 2.916 158 T HA 0.254 4.604 4.350 -0.000 0.000 0.292 158 T C -0.715 173.983 174.700 -0.004 0.000 1.064 158 T CA -0.774 61.322 62.100 -0.006 0.000 1.011 158 T CB 1.569 70.435 68.868 -0.004 0.000 1.152 158 T HN -0.343 nan 8.240 nan 0.000 0.510 159 D N 1.365 121.765 120.400 0.000 0.000 2.363 159 D HA 0.176 4.815 4.640 -0.000 0.000 0.214 159 D C -0.034 176.267 176.300 0.002 0.000 1.093 159 D CA 0.170 54.172 54.000 0.003 0.000 0.837 159 D CB 0.433 41.235 40.800 0.004 0.000 0.948 159 D HN 0.337 nan 8.370 nan 0.000 0.507 160 Q N 0.904 120.705 119.800 0.002 0.000 2.314 160 Q HA 0.283 4.623 4.340 -0.000 0.000 0.259 160 Q C 0.029 176.032 176.000 0.006 0.000 0.951 160 Q CA -0.576 55.227 55.803 0.000 0.000 0.909 160 Q CB 2.485 31.223 28.738 0.000 0.000 1.236 160 Q HN -0.065 nan 8.270 nan 0.000 0.444 161 V N 2.363 122.278 119.914 0.002 0.000 2.872 161 V HA -0.058 4.061 4.120 -0.000 0.000 0.307 161 V C 0.646 176.751 176.094 0.019 0.000 1.072 161 V CA 0.056 62.365 62.300 0.015 0.000 1.148 161 V CB 0.711 32.521 31.823 -0.021 0.000 0.954 161 V HN 0.656 nan 8.190 nan 0.000 0.490 162 D N 3.160 123.585 120.400 0.041 0.000 2.348 162 D HA 0.227 4.867 4.640 -0.000 0.000 0.253 162 D C 0.312 176.643 176.300 0.052 0.000 1.161 162 D CA 0.198 54.225 54.000 0.045 0.000 0.876 162 D CB 1.199 42.035 40.800 0.060 0.000 1.160 162 D HN 0.448 nan 8.370 nan 0.000 0.459 163 L N 2.581 123.833 121.223 0.048 0.000 3.086 163 L HA -0.011 4.328 4.340 -0.000 0.000 0.274 163 L C 2.134 179.065 176.870 0.102 0.000 1.184 163 L CA -0.041 54.842 54.840 0.071 0.000 1.002 163 L CB 0.204 42.266 42.059 0.004 0.000 1.383 163 L HN 0.356 nan 8.230 nan 0.000 0.582 164 S N -0.483 115.263 115.700 0.076 0.000 2.493 164 S HA -0.154 4.316 4.470 -0.000 0.000 0.243 164 S C 1.538 176.190 174.600 0.087 0.000 0.991 164 S CA 1.246 59.490 58.200 0.074 0.000 0.957 164 S CB -0.293 62.943 63.200 0.059 0.000 0.756 164 S HN 0.469 nan 8.310 nan 0.000 0.521 165 S N -0.939 114.819 115.700 0.096 0.000 2.754 165 S HA 0.302 4.771 4.470 -0.000 0.000 0.247 165 S C -0.234 174.418 174.600 0.087 0.000 1.031 165 S CA -0.920 57.326 58.200 0.076 0.000 1.014 165 S CB -0.613 62.611 63.200 0.041 0.000 0.918 165 S HN 0.464 nan 8.310 nan 0.000 0.519 166 Y N 3.121 123.437 120.300 0.026 0.000 2.526 166 Y HA 0.304 4.854 4.550 -0.000 0.000 0.330 166 Y C 0.264 176.229 175.900 0.107 0.000 1.156 166 Y CA -0.862 57.267 58.100 0.049 0.000 1.419 166 Y CB 0.108 38.591 38.460 0.038 0.000 1.250 166 Y HN 0.426 nan 8.280 nan 0.000 0.540 167 Y N 6.054 125.985 120.300 -0.616 0.000 2.916 167 Y HA -0.027 4.522 4.550 -0.000 0.000 0.344 167 Y C 1.024 176.809 175.900 -0.191 0.000 1.282 167 Y CA 0.004 57.872 58.100 -0.386 0.000 1.604 167 Y CB 0.298 38.502 38.460 -0.427 0.000 1.207 167 Y HN 0.814 nan 8.280 nan 0.000 0.561 168 A N 3.734 126.446 122.820 -0.180 0.000 1.969 168 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 168 A C 1.892 179.216 177.584 -0.435 0.000 1.169 168 A CA 1.738 53.651 52.037 -0.207 0.000 0.635 168 A CB -0.388 18.555 19.000 -0.096 0.000 0.810 168 A HN 0.649 nan 8.150 nan 0.000 0.445 169 S N -0.129 114.937 115.700 -1.056 0.000 2.583 169 S HA 0.218 4.688 4.470 -0.000 0.000 0.239 169 S C 0.636 174.740 174.600 -0.827 0.000 0.966 169 S CA 0.032 57.703 58.200 -0.882 0.000 0.973 169 S CB -0.213 62.561 63.200 -0.710 0.000 0.794 169 S HN 0.519 nan 8.310 nan 0.000 0.463 170 S N 1.793 117.090 115.700 -0.671 0.000 2.550 170 S HA 0.020 4.490 4.470 -0.000 0.000 0.285 170 S C 1.408 175.946 174.600 -0.104 0.000 1.326 170 S CA -0.014 58.108 58.200 -0.131 0.000 1.037 170 S CB 0.381 63.593 63.200 0.020 0.000 0.838 170 S HN 0.253 nan 8.310 nan 0.000 0.519 171 K N 1.876 122.177 120.400 -0.163 0.000 2.362 171 K HA -0.010 4.309 4.320 -0.000 0.000 0.200 171 K C -0.148 176.084 176.600 -0.614 0.000 1.046 171 K CA 0.999 56.996 56.287 -0.483 0.000 0.952 171 K CB -0.146 31.838 32.500 -0.860 0.000 0.753 171 K HN 0.603 nan 8.250 nan 0.000 0.466 172 Y N 0.089 120.491 120.300 0.170 0.000 2.654 172 Y HA 0.371 4.921 4.550 -0.000 0.000 0.327 172 Y C -0.013 176.006 175.900 0.198 0.000 1.122 172 Y CA -1.377 56.852 58.100 0.213 0.000 1.227 172 Y CB 1.094 39.705 38.460 0.252 0.000 1.370 172 Y HN -0.161 nan 8.280 nan 0.000 0.528 173 E N 1.255 121.658 120.200 0.339 0.000 2.260 173 E HA 0.371 4.721 4.350 -0.000 0.000 0.266 173 E C -1.638 175.024 176.600 0.102 0.000 0.887 173 E CA -0.630 55.864 56.400 0.156 0.000 0.777 173 E CB 0.909 30.678 29.700 0.114 0.000 1.205 173 E HN 0.455 nan 8.360 nan 0.000 0.414 174 I N 6.833 127.351 120.570 -0.085 0.000 2.421 174 I HA 0.024 4.193 4.170 -0.000 0.000 0.291 174 I C 1.272 177.366 176.117 -0.038 0.000 1.089 174 I CA 0.276 61.511 61.300 -0.108 0.000 1.354 174 I CB 0.306 38.102 38.000 -0.341 0.000 1.413 174 I HN 0.803 nan 8.210 nan 0.000 0.513 175 L N 4.539 125.774 121.223 0.020 0.000 2.179 175 L HA -0.014 4.325 4.340 -0.000 0.000 0.208 175 L C 0.879 177.746 176.870 -0.005 0.000 1.096 175 L CA 0.693 55.538 54.840 0.009 0.000 0.779 175 L CB -0.259 41.808 42.059 0.015 0.000 0.922 175 L HN 0.841 nan 8.230 nan 0.000 0.443 176 S N -1.335 114.362 115.700 -0.004 0.000 2.597 176 S HA 0.718 5.188 4.470 -0.000 0.000 0.274 176 S C -1.345 173.247 174.600 -0.015 0.000 1.132 176 S CA -0.300 57.892 58.200 -0.013 0.000 0.835 176 S CB 1.874 65.071 63.200 -0.005 0.000 1.092 176 S HN 0.103 nan 8.310 nan 0.000 0.457 177 A N 1.728 124.531 122.820 -0.030 0.000 2.509 177 A HA 0.781 5.101 4.320 -0.000 0.000 0.282 177 A C -0.326 177.236 177.584 -0.037 0.000 1.054 177 A CA -0.274 51.738 52.037 -0.042 0.000 0.820 177 A CB 0.867 19.822 19.000 -0.075 0.000 1.333 177 A HN 1.687 nan 8.150 nan 0.000 0.409 178 T N 0.024 114.558 114.554 -0.034 0.000 2.924 178 T HA 0.744 5.094 4.350 -0.000 0.000 0.291 178 T C -0.582 174.103 174.700 -0.025 0.000 1.045 178 T CA -0.709 61.378 62.100 -0.021 0.000 1.015 178 T CB 1.705 70.568 68.868 -0.008 0.000 1.103 178 T HN 0.878 nan 8.240 nan 0.000 0.496 179 Q N 0.230 120.030 119.800 -0.000 0.000 2.695 179 Q HA 0.461 4.801 4.340 -0.000 0.000 0.246 179 Q C -1.432 174.580 176.000 0.020 0.000 0.961 179 Q CA -0.825 54.991 55.803 0.022 0.000 0.708 179 Q CB 0.685 29.467 28.738 0.073 0.000 1.282 179 Q HN 0.628 nan 8.270 nan 0.000 0.482 180 T N 1.424 115.990 114.554 0.021 0.000 2.794 180 T HA 0.410 4.759 4.350 -0.000 0.000 0.280 180 T C -0.268 174.449 174.700 0.028 0.000 0.987 180 T CA -0.781 61.331 62.100 0.020 0.000 0.993 180 T CB 1.639 70.518 68.868 0.019 0.000 0.939 180 T HN 0.570 nan 8.240 nan 0.000 0.449 181 R N 2.535 123.049 120.500 0.023 0.000 2.438 181 R HA 0.270 4.610 4.340 -0.000 0.000 0.287 181 R C -0.743 175.572 176.300 0.025 0.000 1.077 181 R CA -0.233 55.883 56.100 0.026 0.000 1.034 181 R CB 0.497 30.809 30.300 0.020 0.000 0.993 181 R HN 0.668 nan 8.270 nan 0.000 0.459 182 Q N 3.196 123.013 119.800 0.028 0.000 2.275 182 Q HA 0.299 4.639 4.340 -0.000 0.000 0.266 182 Q C -1.398 174.602 176.000 0.001 0.000 1.002 182 Q CA -0.871 54.945 55.803 0.020 0.000 0.761 182 Q CB 2.890 31.647 28.738 0.032 0.000 1.255 182 Q HN 0.391 nan 8.270 nan 0.000 0.446 183 V N 3.105 123.007 119.914 -0.020 0.000 2.407 183 V HA 0.272 4.391 4.120 -0.000 0.000 0.278 183 V C -0.234 175.776 176.094 -0.140 0.000 1.037 183 V CA -0.580 61.669 62.300 -0.085 0.000 0.900 183 V CB 1.439 33.226 31.823 -0.060 0.000 0.983 183 V HN 0.646 nan 8.190 nan 0.000 0.459 184 Q N 3.171 122.802 119.800 -0.282 0.000 2.316 184 Q HA 0.492 4.831 4.340 -0.000 0.000 0.264 184 Q C -1.152 174.439 176.000 -0.681 0.000 0.987 184 Q CA -0.497 55.048 55.803 -0.431 0.000 0.852 184 Q CB 2.124 30.543 28.738 -0.532 0.000 1.287 184 Q HN 0.787 nan 8.270 nan 0.000 0.448 185 H N 1.679 120.513 119.070 -0.393 0.000 2.708 185 H HA 0.359 4.915 4.556 0.000 0.000 0.320 185 H C -0.920 174.248 175.328 -0.268 0.000 0.991 185 H CA -0.287 55.598 56.048 -0.272 0.000 1.243 185 H CB 0.538 30.221 29.762 -0.130 0.000 1.446 185 H HN 0.401 nan 8.280 nan 0.000 0.502 186 Y N 0.446 120.822 120.300 0.128 0.000 2.335 186 Y HA 0.128 4.678 4.550 0.000 0.000 0.323 186 Y C 1.620 177.567 175.900 0.080 0.000 1.224 186 Y CA -0.658 57.486 58.100 0.074 0.000 1.241 186 Y CB 1.223 39.697 38.460 0.022 0.000 1.235 186 Y HN 0.617 nan 8.280 nan 0.000 0.492 187 S N 0.056 115.884 115.700 0.214 0.000 2.382 187 S HA -0.231 4.239 4.470 -0.000 0.000 0.228 187 S C 2.071 176.742 174.600 0.118 0.000 1.027 187 S CA 1.388 59.666 58.200 0.129 0.000 0.991 187 S CB -0.756 62.499 63.200 0.091 0.000 0.823 187 S HN 0.955 nan 8.310 nan 0.000 0.469 188 C N 1.103 120.477 119.300 0.123 0.000 2.413 188 C HA 0.064 4.524 4.460 -0.000 0.000 0.276 188 C C 1.213 176.271 174.990 0.112 0.000 1.248 188 C CA -1.115 57.956 59.018 0.089 0.000 1.742 188 C CB -1.715 26.056 27.740 0.053 0.000 2.017 188 C HN 0.526 nan 8.230 nan 0.000 0.481 189 C N 1.015 120.416 119.300 0.169 0.000 2.498 189 C HA 0.513 4.973 4.460 -0.000 0.000 0.316 189 C C -0.978 174.123 174.990 0.184 0.000 1.209 189 C CA -0.722 58.407 59.018 0.185 0.000 1.518 189 C CB 1.257 29.149 27.740 0.253 0.000 2.147 189 C HN 0.335 nan 8.230 nan 0.000 0.483 190 P HA -0.089 nan 4.420 nan 0.000 0.218 190 P C 0.390 177.784 177.300 0.157 0.000 1.149 190 P CA 1.310 64.522 63.100 0.187 0.000 0.817 190 P CB -0.006 31.818 31.700 0.208 0.000 0.785 191 E N 1.887 122.126 120.200 0.065 0.000 2.338 191 E HA 0.168 4.518 4.350 -0.000 0.000 0.272 191 E C -2.511 173.722 176.600 -0.611 0.000 1.029 191 E CA -2.373 53.780 56.400 -0.411 0.000 0.872 191 E CB 0.143 29.661 29.700 -0.304 0.000 1.015 191 E HN 0.170 nan 8.360 nan 0.000 0.417 192 P HA 0.253 nan 4.420 nan 0.000 0.281 192 P C -1.301 175.468 177.300 -0.885 0.000 1.249 192 P CA -0.425 62.134 63.100 -0.902 0.000 0.810 192 P CB 0.389 31.538 31.700 -0.919 0.000 1.008 193 Y N 0.584 120.639 120.300 -0.408 0.000 2.446 193 Y HA 0.584 5.134 4.550 -0.000 0.000 0.345 193 Y C 0.397 176.205 175.900 -0.153 0.000 0.984 193 Y CA -0.637 57.348 58.100 -0.193 0.000 1.058 193 Y CB 1.987 40.409 38.460 -0.063 0.000 1.220 193 Y HN 0.118 nan 8.280 nan 0.000 0.455 194 I N 3.724 124.349 120.570 0.092 0.000 2.569 194 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 194 I C -1.458 174.733 176.117 0.124 0.000 1.088 194 I CA -0.810 60.528 61.300 0.063 0.000 1.047 194 I CB 2.175 40.184 38.000 0.015 0.000 1.237 194 I HN 0.598 nan 8.210 nan 0.000 0.421 195 D N 5.316 125.779 120.400 0.105 0.000 2.601 195 D HA 0.497 5.136 4.640 -0.000 0.000 0.230 195 D C -1.123 175.223 176.300 0.077 0.000 1.106 195 D CA -0.568 53.490 54.000 0.097 0.000 0.873 195 D CB 3.046 43.920 40.800 0.122 0.000 1.515 195 D HN 0.131 nan 8.370 nan 0.000 0.468 196 V N 1.548 121.516 119.914 0.090 0.000 2.394 196 V HA 0.231 4.351 4.120 -0.000 0.000 0.282 196 V C -0.116 176.052 176.094 0.122 0.000 1.031 196 V CA -0.662 61.692 62.300 0.089 0.000 0.881 196 V CB 1.059 32.929 31.823 0.077 0.000 0.982 196 V HN 0.546 nan 8.190 nan 0.000 0.451 197 N N 4.220 122.969 118.700 0.082 0.000 2.444 197 N HA 0.335 5.075 4.740 -0.000 0.000 0.262 197 N C -0.968 174.558 175.510 0.026 0.000 0.974 197 N CA -0.514 52.579 53.050 0.071 0.000 0.933 197 N CB 1.421 39.940 38.487 0.053 0.000 1.137 197 N HN 0.529 nan 8.380 nan 0.000 0.498 198 L N 5.438 126.656 121.223 -0.009 0.000 2.295 198 L HA 0.459 4.799 4.340 -0.000 0.000 0.288 198 L C -1.220 175.580 176.870 -0.117 0.000 1.079 198 L CA -0.345 54.402 54.840 -0.154 0.000 0.830 198 L CB 0.391 42.194 42.059 -0.426 0.000 1.200 198 L HN 0.269 nan 8.230 nan 0.000 0.438 199 V N 5.996 125.872 119.914 -0.064 0.000 2.417 199 V HA 0.547 4.667 4.120 -0.000 0.000 0.291 199 V C -0.415 175.678 176.094 -0.002 0.000 1.024 199 V CA -0.611 61.683 62.300 -0.010 0.000 0.861 199 V CB 1.898 33.728 31.823 0.012 0.000 0.985 199 V HN 0.446 nan 8.190 nan 0.000 0.436 200 V N 5.136 125.087 119.914 0.062 0.000 2.447 200 V HA 0.420 4.540 4.120 -0.000 0.000 0.292 200 V C -0.159 176.077 176.094 0.237 0.000 1.021 200 V CA -0.893 61.472 62.300 0.110 0.000 0.850 200 V CB 1.682 33.550 31.823 0.076 0.000 1.005 200 V HN 0.825 nan 8.190 nan 0.000 0.426 201 K N 5.398 125.892 120.400 0.155 0.000 2.211 201 K HA 0.747 5.067 4.320 -0.000 0.000 0.275 201 K C -1.202 175.510 176.600 0.187 0.000 1.024 201 K CA -0.378 55.970 56.287 0.102 0.000 0.887 201 K CB 1.075 33.587 32.500 0.019 0.000 1.084 201 K HN 0.608 nan 8.250 nan 0.000 0.463 202 F N 0.962 120.893 119.950 -0.031 0.000 2.686 202 F HA 0.605 5.132 4.527 -0.001 0.000 0.311 202 F C -1.380 174.434 175.800 0.023 0.000 1.128 202 F CA -1.284 56.707 58.000 -0.015 0.000 0.946 202 F CB 0.963 39.937 39.000 -0.043 0.000 1.336 202 F HN 0.517 nan 8.300 nan 0.000 0.457 203 R N -0.106 120.518 120.500 0.208 0.000 2.799 203 R HA 0.566 4.906 4.340 -0.000 0.000 0.270 203 R C -1.524 175.003 176.300 0.379 0.000 1.010 203 R CA -1.062 55.130 56.100 0.154 0.000 0.916 203 R CB 1.728 32.062 30.300 0.056 0.000 1.228 203 R HN 0.721 nan 8.270 nan 0.000 0.469 204 E N 1.461 121.847 120.200 0.311 0.000 2.413 204 E HA 0.058 4.408 4.350 -0.000 0.000 0.263 204 E C -0.136 176.523 176.600 0.098 0.000 1.015 204 E CA -0.184 56.346 56.400 0.217 0.000 0.916 204 E CB 0.728 30.505 29.700 0.128 0.000 0.947 204 E HN 0.204 nan 8.360 nan 0.000 0.440 205 R N 0.000 120.509 120.500 0.016 0.000 2.786 205 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 205 R CA 0.000 56.101 56.100 0.002 0.000 0.921 205 R CB 0.000 30.280 30.300 -0.034 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535