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 2w8f_1_C 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 0.000 175.978 176.000 -0.037 0.000 1.003 1 Q CA 0.000 55.786 55.803 -0.028 0.000 1.022 1 Q CB 0.000 28.725 28.738 -0.021 0.000 1.108 2 A N 2.547 125.351 122.820 -0.026 0.000 1.869 2 A HA -0.264 4.056 4.320 0.000 0.000 0.218 2 A C 1.930 179.496 177.584 -0.030 0.000 1.203 2 A CA 2.287 54.309 52.037 -0.026 0.000 0.638 2 A CB -0.914 18.075 19.000 -0.018 0.000 0.831 2 A HN 0.509 nan 8.150 nan 0.000 0.450 3 N N -0.553 118.135 118.700 -0.021 0.000 2.142 3 N HA -0.118 4.623 4.740 0.000 0.000 0.186 3 N C 1.663 177.141 175.510 -0.052 0.000 1.023 3 N CA 1.525 54.575 53.050 0.001 0.000 0.852 3 N CB -0.543 37.962 38.487 0.030 0.000 0.998 3 N HN 0.411 nan 8.380 nan 0.000 0.424 4 L N 1.453 122.607 121.223 -0.115 0.000 2.046 4 L HA -0.022 4.318 4.340 0.000 0.000 0.208 4 L C 2.238 178.929 176.870 -0.297 0.000 1.077 4 L CA 1.359 56.047 54.840 -0.253 0.000 0.747 4 L CB -0.628 41.313 42.059 -0.196 0.000 0.896 4 L HN 0.099 nan 8.230 nan 0.000 0.432 5 M N -1.074 118.420 119.600 -0.176 0.000 2.082 5 M HA -0.297 4.183 4.480 0.000 0.000 0.258 5 M C 2.517 178.722 176.300 -0.158 0.000 1.069 5 M CA 2.068 57.279 55.300 -0.148 0.000 1.102 5 M CB -0.472 32.078 32.600 -0.082 0.000 1.336 5 M HN 0.240 nan 8.290 nan 0.000 0.404 6 R N 0.337 120.771 120.500 -0.109 0.000 2.073 6 R HA -0.180 4.160 4.340 0.000 0.000 0.234 6 R C 2.170 178.392 176.300 -0.130 0.000 1.134 6 R CA 1.412 57.480 56.100 -0.054 0.000 0.952 6 R CB -0.382 29.939 30.300 0.034 0.000 0.850 6 R HN 0.253 nan 8.270 nan 0.000 0.433 7 L N 1.572 122.608 121.223 -0.312 0.000 2.012 7 L HA -0.189 4.151 4.340 0.000 0.000 0.210 7 L C 1.777 178.159 176.870 -0.814 0.000 1.073 7 L CA 1.923 56.259 54.840 -0.841 0.000 0.748 7 L CB -0.339 40.957 42.059 -1.271 0.000 0.891 7 L HN 0.043 nan 8.230 nan 0.000 0.431 8 K N -1.161 118.795 120.400 -0.741 0.000 2.057 8 K HA -0.146 4.174 4.320 0.000 0.000 0.207 8 K C 2.351 178.712 176.600 -0.399 0.000 1.049 8 K CA 1.406 57.280 56.287 -0.687 0.000 0.931 8 K CB -0.334 31.914 32.500 -0.420 0.000 0.714 8 K HN 0.378 nan 8.250 nan 0.000 0.440 9 S N 1.224 116.782 115.700 -0.236 0.000 2.356 9 S HA -0.175 4.295 4.470 0.000 0.000 0.223 9 S C 1.385 175.918 174.600 -0.111 0.000 1.032 9 S CA 1.706 59.843 58.200 -0.105 0.000 1.005 9 S CB -0.271 62.889 63.200 -0.066 0.000 0.867 9 S HN 0.204 nan 8.310 nan 0.000 0.449 10 D N 1.099 121.407 120.400 -0.154 0.000 2.149 10 D HA -0.051 4.590 4.640 0.000 0.000 0.198 10 D C 1.873 178.088 176.300 -0.142 0.000 0.990 10 D CA 0.933 54.873 54.000 -0.100 0.000 0.839 10 D CB -0.319 40.461 40.800 -0.034 0.000 0.948 10 D HN 0.388 nan 8.370 nan 0.000 0.460 11 L N -1.035 119.983 121.223 -0.342 0.000 2.131 11 L HA -0.036 4.304 4.340 0.000 0.000 0.206 11 L C 1.546 178.322 176.870 -0.157 0.000 1.087 11 L CA 0.639 55.247 54.840 -0.387 0.000 0.767 11 L CB -0.016 41.547 42.059 -0.827 0.000 0.917 11 L HN -0.024 nan 8.230 nan 0.000 0.441 12 F N -1.306 118.643 119.950 -0.002 0.000 2.727 12 F HA 0.151 4.678 4.527 0.000 0.000 0.302 12 F C 1.856 177.670 175.800 0.023 0.000 1.107 12 F CA -0.100 57.915 58.000 0.025 0.000 1.277 12 F CB -0.308 38.701 39.000 0.014 0.000 1.079 12 F HN 0.009 nan 8.300 nan 0.000 0.594 13 N N -0.226 118.576 118.700 0.171 0.000 2.510 13 N HA 0.083 4.823 4.740 0.000 0.000 0.186 13 N C 1.734 177.289 175.510 0.075 0.000 1.051 13 N CA 0.404 53.518 53.050 0.107 0.000 0.877 13 N CB -0.019 38.510 38.487 0.069 0.000 1.183 13 N HN 0.104 nan 8.380 nan 0.000 0.443 14 R N 0.338 120.873 120.500 0.059 0.000 2.193 14 R HA 0.223 4.563 4.340 0.000 0.000 0.213 14 R C 0.030 176.368 176.300 0.064 0.000 1.055 14 R CA 0.500 56.629 56.100 0.049 0.000 0.995 14 R CB 0.106 30.426 30.300 0.033 0.000 0.893 14 R HN -0.006 nan 8.270 nan 0.000 0.459 15 S N 1.268 117.021 115.700 0.087 0.000 2.509 15 S HA 0.393 4.863 4.470 0.000 0.000 0.297 15 S C -2.290 172.383 174.600 0.122 0.000 1.118 15 S CA -1.345 56.917 58.200 0.104 0.000 1.074 15 S CB 2.003 65.276 63.200 0.121 0.000 1.038 15 S HN -0.067 nan 8.310 nan 0.000 0.498 16 P HA 0.125 nan 4.420 nan 0.000 0.271 16 P C -0.094 177.293 177.300 0.144 0.000 1.233 16 P CA -0.403 62.760 63.100 0.105 0.000 0.789 16 P CB 0.394 32.142 31.700 0.080 0.000 0.951 17 M N 1.487 121.172 119.600 0.142 0.000 2.232 17 M HA 0.067 4.547 4.480 0.000 0.000 0.321 17 M C -0.177 176.246 176.300 0.205 0.000 1.101 17 M CA -0.265 55.150 55.300 0.192 0.000 1.181 17 M CB 0.132 32.835 32.600 0.170 0.000 1.432 17 M HN 0.308 nan 8.290 nan 0.000 0.457 18 Y N 5.664 126.039 120.300 0.124 0.000 2.544 18 Y HA 0.204 4.754 4.550 0.000 0.000 0.330 18 Y C -1.787 174.110 175.900 -0.005 0.000 1.136 18 Y CA -1.719 56.401 58.100 0.032 0.000 1.417 18 Y CB 0.349 38.812 38.460 0.005 0.000 1.229 18 Y HN 0.427 nan 8.280 nan 0.000 0.532 19 P HA 0.223 nan 4.420 nan 0.000 0.255 19 P C 0.071 177.039 177.300 -0.553 0.000 1.301 19 P CA 0.917 63.795 63.100 -0.370 0.000 0.817 19 P CB -0.142 31.423 31.700 -0.225 0.000 1.259 20 G N 1.495 109.458 108.800 -1.394 0.000 2.730 20 G HA2 -0.103 3.858 3.960 0.000 0.000 0.686 20 G HA3 -0.103 3.858 3.960 0.000 0.000 0.686 20 G C -3.115 171.257 174.900 -0.880 0.000 1.343 20 G CA -0.847 43.559 45.100 -1.157 0.000 0.826 20 G HN 0.100 nan 8.290 nan 0.000 0.582 21 P HA 0.495 nan 4.420 nan 0.000 0.274 21 P C 0.339 177.579 177.300 -0.099 0.000 1.237 21 P CA 0.381 63.315 63.100 -0.275 0.000 0.793 21 P CB 1.267 32.797 31.700 -0.284 0.000 0.977 22 T N -3.111 111.421 114.554 -0.036 0.000 2.888 22 T HA 0.364 4.714 4.350 0.000 0.000 0.288 22 T C 1.216 175.934 174.700 0.030 0.000 1.063 22 T CA -0.823 61.293 62.100 0.027 0.000 1.010 22 T CB 1.530 70.400 68.868 0.002 0.000 1.214 22 T HN 0.426 nan 8.240 nan 0.000 0.533 23 K N 0.093 120.515 120.400 0.037 0.000 2.097 23 K HA -0.097 4.223 4.320 0.000 0.000 0.206 23 K C 0.800 177.372 176.600 -0.047 0.000 1.049 23 K CA 1.445 57.736 56.287 0.006 0.000 0.933 23 K CB -0.375 32.104 32.500 -0.035 0.000 0.717 23 K HN 0.413 nan 8.250 nan 0.000 0.442 24 D N 0.912 121.287 120.400 -0.041 0.000 2.363 24 D HA -0.027 4.613 4.640 0.000 0.000 0.226 24 D C -0.269 176.016 176.300 -0.026 0.000 1.020 24 D CA 0.831 54.804 54.000 -0.044 0.000 0.892 24 D CB 0.177 40.956 40.800 -0.036 0.000 0.900 24 D HN 0.205 nan 8.370 nan 0.000 0.531 25 D N -0.201 120.190 120.400 -0.015 0.000 3.118 25 D HA 0.134 4.774 4.640 0.000 0.000 0.286 25 D C -2.568 173.730 176.300 -0.003 0.000 1.255 25 D CA -1.161 52.836 54.000 -0.005 0.000 0.748 25 D CB 1.603 42.403 40.800 -0.001 0.000 1.332 25 D HN 0.003 nan 8.370 nan 0.000 0.575 26 P HA 0.439 nan 4.420 nan 0.000 0.282 26 P C -0.578 176.719 177.300 -0.005 0.000 1.287 26 P CA -0.714 62.389 63.100 0.005 0.000 0.792 26 P CB 1.710 33.431 31.700 0.036 0.000 1.163 27 L N -0.951 120.264 121.223 -0.014 0.000 2.445 27 L HA 0.440 4.780 4.340 0.000 0.000 0.262 27 L C -0.786 176.103 176.870 0.033 0.000 0.974 27 L CA -0.274 54.562 54.840 -0.007 0.000 0.822 27 L CB 2.245 44.262 42.059 -0.070 0.000 1.339 27 L HN 0.250 nan 8.230 nan 0.000 0.409 28 T N 2.998 117.591 114.554 0.065 0.000 2.749 28 T HA 0.492 4.842 4.350 0.000 0.000 0.287 28 T C -0.518 174.269 174.700 0.145 0.000 0.970 28 T CA -0.313 61.839 62.100 0.086 0.000 0.980 28 T CB 1.393 70.303 68.868 0.069 0.000 0.924 28 T HN 0.224 nan 8.240 nan 0.000 0.456 29 V N 4.030 124.030 119.914 0.143 0.000 2.417 29 V HA 0.422 4.542 4.120 0.000 0.000 0.291 29 V C 0.389 176.567 176.094 0.140 0.000 1.024 29 V CA -0.716 61.702 62.300 0.196 0.000 0.861 29 V CB 1.849 33.768 31.823 0.160 0.000 0.985 29 V HN 0.931 nan 8.190 nan 0.000 0.436 30 T N 6.362 121.001 114.554 0.142 0.000 2.795 30 T HA 0.637 4.987 4.350 0.000 0.000 0.282 30 T C -0.590 174.129 174.700 0.033 0.000 0.980 30 T CA -0.239 61.904 62.100 0.072 0.000 1.012 30 T CB 1.192 70.090 68.868 0.050 0.000 0.936 30 T HN 0.281 nan 8.240 nan 0.000 0.457 31 L N 2.682 123.891 121.223 -0.024 0.000 2.346 31 L HA 0.853 5.193 4.340 0.000 0.000 0.274 31 L C 0.177 176.927 176.870 -0.200 0.000 1.007 31 L CA 0.041 54.791 54.840 -0.151 0.000 0.818 31 L CB 1.864 43.841 42.059 -0.138 0.000 1.284 31 L HN 0.843 nan 8.230 nan 0.000 0.424 32 G N 2.243 110.817 108.800 -0.376 0.000 2.759 32 G HA2 0.557 4.517 3.960 0.000 0.000 0.297 32 G HA3 0.557 4.517 3.960 0.000 0.000 0.297 32 G C -1.923 172.703 174.900 -0.457 0.000 1.434 32 G CA -0.367 44.569 45.100 -0.274 0.000 0.980 32 G HN 0.201 nan 8.290 nan 0.000 0.531 33 F N 0.666 120.562 119.950 -0.089 0.000 2.469 33 F HA 0.590 5.117 4.527 -0.000 0.000 0.332 33 F C 0.628 176.403 175.800 -0.041 0.000 1.103 33 F CA -0.553 57.382 58.000 -0.108 0.000 0.979 33 F CB 2.918 41.779 39.000 -0.233 0.000 1.137 33 F HN 0.231 nan 8.300 nan 0.000 0.463 34 T N 4.759 119.414 114.554 0.168 0.000 2.788 34 T HA 0.370 4.720 4.350 0.000 0.000 0.296 34 T C -0.844 173.864 174.700 0.014 0.000 1.009 34 T CA -0.398 61.742 62.100 0.065 0.000 0.949 34 T CB 0.685 69.579 68.868 0.042 0.000 0.946 34 T HN 0.318 nan 8.240 nan 0.000 0.453 35 L N 4.045 125.301 121.223 0.055 0.000 2.281 35 L HA 0.390 4.731 4.340 0.000 0.000 0.285 35 L C 1.119 178.080 176.870 0.152 0.000 1.074 35 L CA 0.302 55.209 54.840 0.111 0.000 0.817 35 L CB 1.119 43.227 42.059 0.082 0.000 1.168 35 L HN 0.690 nan 8.230 nan 0.000 0.434 36 Q N 2.024 121.854 119.800 0.049 0.000 2.387 36 Q HA 0.151 4.491 4.340 0.000 0.000 0.212 36 Q C -0.616 175.271 176.000 -0.188 0.000 0.925 36 Q CA 0.396 56.144 55.803 -0.092 0.000 0.901 36 Q CB 0.662 29.235 28.738 -0.275 0.000 1.020 36 Q HN 0.779 nan 8.270 nan 0.000 0.545 37 D N -0.899 119.469 120.400 -0.054 0.000 2.836 37 D HA 0.261 4.901 4.640 0.000 0.000 0.215 37 D C -1.553 174.830 176.300 0.139 0.000 1.255 37 D CA -0.424 53.497 54.000 -0.131 0.000 0.822 37 D CB 1.420 42.151 40.800 -0.114 0.000 1.656 37 D HN 0.122 nan 8.370 nan 0.000 0.511 38 I N 3.858 124.574 120.570 0.243 0.000 2.301 38 I HA 0.175 4.346 4.170 0.000 0.000 0.292 38 I C 1.242 177.466 176.117 0.179 0.000 1.046 38 I CA -0.522 60.841 61.300 0.105 0.000 1.282 38 I CB 1.586 39.501 38.000 -0.141 0.000 1.409 38 I HN 0.280 nan 8.210 nan 0.000 0.484 39 V N 5.376 125.360 119.914 0.117 0.000 2.426 39 V HA 0.056 4.176 4.120 0.000 0.000 0.242 39 V C 0.672 176.880 176.094 0.189 0.000 1.036 39 V CA 1.063 63.446 62.300 0.139 0.000 1.044 39 V CB -0.167 31.701 31.823 0.074 0.000 0.688 39 V HN 0.724 nan 8.190 nan 0.000 0.462 40 K N 0.477 120.951 120.400 0.124 0.000 2.527 40 K HA 0.553 4.873 4.320 0.000 0.000 0.260 40 K C -1.654 174.962 176.600 0.028 0.000 0.937 40 K CA -0.480 55.884 56.287 0.129 0.000 0.826 40 K CB 2.743 35.293 32.500 0.084 0.000 1.359 40 K HN 0.036 nan 8.250 nan 0.000 0.434 41 V N -0.519 119.426 119.914 0.052 0.000 2.769 41 V HA 0.616 4.736 4.120 0.000 0.000 0.312 41 V C -1.192 174.914 176.094 0.020 0.000 1.061 41 V CA -0.612 61.679 62.300 -0.015 0.000 0.931 41 V CB 1.809 33.609 31.823 -0.037 0.000 1.010 41 V HN 0.839 nan 8.190 nan 0.000 0.433 42 D N 2.353 122.744 120.400 -0.015 0.000 2.446 42 D HA 0.342 4.982 4.640 0.000 0.000 0.251 42 D C 1.143 177.435 176.300 -0.014 0.000 1.137 42 D CA 0.350 54.348 54.000 -0.004 0.000 0.890 42 D CB 1.779 42.571 40.800 -0.013 0.000 1.071 42 D HN 0.844 nan 8.370 nan 0.000 0.528 43 S N 1.295 116.996 115.700 0.002 0.000 2.507 43 S HA -0.160 4.310 4.470 0.000 0.000 0.235 43 S C 1.812 176.406 174.600 -0.010 0.000 0.988 43 S CA 1.068 59.264 58.200 -0.006 0.000 0.944 43 S CB 0.081 63.285 63.200 0.007 0.000 0.762 43 S HN 0.294 nan 8.310 nan 0.000 0.526 44 S N 2.117 117.813 115.700 -0.006 0.000 2.395 44 S HA -0.083 4.387 4.470 0.000 0.000 0.225 44 S C 1.944 176.536 174.600 -0.015 0.000 1.027 44 S CA 1.473 59.668 58.200 -0.008 0.000 0.965 44 S CB -0.829 62.370 63.200 -0.003 0.000 0.812 44 S HN 0.820 nan 8.310 nan 0.000 0.482 45 T N -2.064 112.477 114.554 -0.020 0.000 3.023 45 T HA 0.296 4.646 4.350 0.000 0.000 0.253 45 T C 0.324 175.000 174.700 -0.040 0.000 1.038 45 T CA 0.191 62.275 62.100 -0.026 0.000 0.962 45 T CB -0.410 68.445 68.868 -0.023 0.000 1.018 45 T HN 0.319 nan 8.240 nan 0.000 0.521 46 N N 2.031 120.702 118.700 -0.049 0.000 2.738 46 N HA -0.124 4.616 4.740 0.000 0.000 0.249 46 N C -0.944 174.497 175.510 -0.115 0.000 1.047 46 N CA 0.779 53.785 53.050 -0.073 0.000 0.707 46 N CB -1.282 37.169 38.487 -0.060 0.000 0.937 46 N HN 0.766 nan 8.380 nan 0.000 0.545 47 E N -0.826 119.301 120.200 -0.123 0.000 2.244 47 E HA 0.718 5.068 4.350 0.000 0.000 0.266 47 E C -0.488 175.977 176.600 -0.225 0.000 0.914 47 E CA -0.942 55.351 56.400 -0.180 0.000 0.794 47 E CB 2.316 31.956 29.700 -0.099 0.000 1.210 47 E HN -0.044 nan 8.360 nan 0.000 0.414 48 V N 2.026 121.706 119.914 -0.389 0.000 2.760 48 V HA 0.256 4.376 4.120 0.000 0.000 0.309 48 V C -1.287 174.726 176.094 -0.135 0.000 1.077 48 V CA -0.962 61.147 62.300 -0.318 0.000 0.910 48 V CB 2.244 33.808 31.823 -0.432 0.000 1.008 48 V HN 0.632 nan 8.190 nan 0.000 0.424 49 D N 4.304 124.703 120.400 -0.001 0.000 2.256 49 D HA 0.674 5.314 4.640 0.000 0.000 0.240 49 D C -0.578 175.808 176.300 0.143 0.000 1.062 49 D CA -0.038 54.028 54.000 0.108 0.000 0.832 49 D CB 1.750 42.589 40.800 0.065 0.000 1.135 49 D HN 0.294 nan 8.370 nan 0.000 0.484 50 L N 1.015 122.380 121.223 0.236 0.000 2.342 50 L HA 0.661 5.001 4.340 0.000 0.000 0.271 50 L C -0.506 176.467 176.870 0.172 0.000 1.008 50 L CA -1.279 53.698 54.840 0.228 0.000 0.818 50 L CB 2.055 44.307 42.059 0.321 0.000 1.296 50 L HN -0.024 nan 8.230 nan 0.000 0.427 51 V N 2.277 122.259 119.914 0.114 0.000 2.409 51 V HA 0.533 4.653 4.120 0.000 0.000 0.291 51 V C -1.055 175.055 176.094 0.027 0.000 1.020 51 V CA -0.514 61.767 62.300 -0.032 0.000 0.848 51 V CB 1.307 33.097 31.823 -0.055 0.000 0.990 51 V HN 0.682 nan 8.190 nan 0.000 0.430 52 Y N 3.295 123.592 120.300 -0.005 0.000 2.625 52 Y HA 0.793 5.343 4.550 0.000 0.000 0.338 52 Y C -1.784 174.158 175.900 0.071 0.000 1.123 52 Y CA -1.848 56.221 58.100 -0.052 0.000 1.046 52 Y CB 1.164 39.647 38.460 0.038 0.000 1.299 52 Y HN 0.418 nan 8.280 nan 0.000 0.464 53 Y N 0.886 121.310 120.300 0.207 0.000 2.320 53 Y HA 0.436 4.987 4.550 0.000 0.000 0.334 53 Y C 0.012 175.986 175.900 0.123 0.000 1.055 53 Y CA -1.859 56.284 58.100 0.070 0.000 1.143 53 Y CB 1.542 40.001 38.460 -0.001 0.000 1.193 53 Y HN 0.733 nan 8.280 nan 0.000 0.477 54 E N 3.313 123.598 120.200 0.142 0.000 2.101 54 E HA 0.160 4.510 4.350 0.000 0.000 0.260 54 E C -0.955 175.489 176.600 -0.259 0.000 0.897 54 E CA -0.600 55.686 56.400 -0.191 0.000 0.744 54 E CB 0.716 30.333 29.700 -0.139 0.000 1.140 54 E HN 0.724 nan 8.360 nan 0.000 0.419 55 Q N 3.878 123.514 119.800 -0.274 0.000 2.295 55 Q HA 0.108 4.449 4.340 0.000 0.000 0.259 55 Q C -0.943 174.976 176.000 -0.135 0.000 0.976 55 Q CA 0.011 55.712 55.803 -0.170 0.000 0.923 55 Q CB 0.827 29.499 28.738 -0.111 0.000 1.185 55 Q HN 0.544 nan 8.270 nan 0.000 0.410 56 Q N 3.765 123.564 119.800 -0.001 0.000 2.340 56 Q HA 0.535 4.875 4.340 0.000 0.000 0.268 56 Q C -1.096 175.058 176.000 0.256 0.000 1.031 56 Q CA -0.591 55.325 55.803 0.188 0.000 0.804 56 Q CB 2.410 31.378 28.738 0.382 0.000 1.286 56 Q HN 0.468 nan 8.270 nan 0.000 0.448 57 R N 2.002 122.663 120.500 0.268 0.000 2.628 57 R HA 0.628 4.968 4.340 0.000 0.000 0.288 57 R C -1.486 175.021 176.300 0.345 0.000 0.980 57 R CA -0.614 55.565 56.100 0.132 0.000 0.891 57 R CB 1.752 32.059 30.300 0.011 0.000 1.188 57 R HN 0.757 nan 8.270 nan 0.000 0.450 58 W N 0.895 122.214 121.300 0.031 0.000 2.959 58 W HA 0.579 5.239 4.660 -0.000 0.000 0.358 58 W C -1.879 174.626 176.519 -0.024 0.000 1.228 58 W CA -1.028 56.331 57.345 0.024 0.000 1.183 58 W CB 1.083 30.599 29.460 0.094 0.000 1.467 58 W HN 0.301 nan 8.180 nan 0.000 0.578 59 K N 1.623 122.093 120.400 0.117 0.000 2.513 59 K HA 0.660 4.980 4.320 0.000 0.000 0.251 59 K C -1.931 174.653 176.600 -0.026 0.000 0.939 59 K CA -0.643 55.608 56.287 -0.060 0.000 0.793 59 K CB 1.695 34.151 32.500 -0.072 0.000 1.241 59 K HN 0.707 nan 8.250 nan 0.000 0.431 60 L N 3.975 125.141 121.223 -0.094 0.000 2.385 60 L HA 0.342 4.682 4.340 0.000 0.000 0.273 60 L C 0.722 177.531 176.870 -0.102 0.000 0.990 60 L CA -1.030 53.719 54.840 -0.152 0.000 0.821 60 L CB 1.756 43.671 42.059 -0.239 0.000 1.279 60 L HN 0.700 nan 8.230 nan 0.000 0.412 61 N N 0.706 119.356 118.700 -0.083 0.000 2.104 61 N HA -0.169 4.571 4.740 0.000 0.000 0.190 61 N C 1.739 177.248 175.510 -0.000 0.000 1.024 61 N CA 1.737 54.765 53.050 -0.037 0.000 0.853 61 N CB -0.087 38.391 38.487 -0.016 0.000 1.008 61 N HN 0.714 nan 8.380 nan 0.000 0.424 62 S N -0.130 115.574 115.700 0.006 0.000 2.547 62 S HA 0.021 4.491 4.470 0.000 0.000 0.235 62 S C 1.505 176.160 174.600 0.092 0.000 0.980 62 S CA 0.454 58.691 58.200 0.061 0.000 0.941 62 S CB -0.285 62.971 63.200 0.093 0.000 0.763 62 S HN 0.258 nan 8.310 nan 0.000 0.532 63 L N 0.223 121.493 121.223 0.079 0.000 2.741 63 L HA 0.422 4.762 4.340 0.000 0.000 0.237 63 L C 0.379 177.376 176.870 0.210 0.000 1.178 63 L CA -0.156 54.779 54.840 0.160 0.000 0.973 63 L CB -0.150 41.993 42.059 0.140 0.000 1.255 63 L HN 0.276 nan 8.230 nan 0.000 0.498 64 M N 0.164 119.839 119.600 0.124 0.000 2.342 64 M HA 0.334 4.814 4.480 0.000 0.000 0.332 64 M C -0.919 175.541 176.300 0.267 0.000 1.166 64 M CA -0.194 55.139 55.300 0.056 0.000 1.086 64 M CB 1.287 33.873 32.600 -0.022 0.000 1.541 64 M HN 0.122 nan 8.290 nan 0.000 0.462 65 W N 0.620 121.958 121.300 0.063 0.000 3.248 65 W HA 0.477 5.138 4.660 0.000 0.000 0.311 65 W C -1.876 174.748 176.519 0.174 0.000 1.258 65 W CA -0.988 56.421 57.345 0.108 0.000 1.191 65 W CB 0.411 29.869 29.460 -0.005 0.000 1.389 65 W HN 0.399 nan 8.180 nan 0.000 0.561 66 D N 3.014 123.647 120.400 0.388 0.000 2.339 66 D HA 0.302 4.942 4.640 0.000 0.000 0.241 66 D C -1.408 175.131 176.300 0.398 0.000 1.183 66 D CA -2.364 51.779 54.000 0.238 0.000 0.859 66 D CB 1.841 42.741 40.800 0.166 0.000 1.067 66 D HN 0.078 nan 8.370 nan 0.000 0.484 67 P HA -0.140 nan 4.420 nan 0.000 0.217 67 P C 1.029 178.458 177.300 0.215 0.000 1.148 67 P CA 0.775 64.048 63.100 0.287 0.000 0.828 67 P CB 0.301 31.982 31.700 -0.032 0.000 0.783 68 N N -0.328 118.436 118.700 0.107 0.000 2.205 68 N HA -0.170 4.570 4.740 0.000 0.000 0.186 68 N C 1.402 176.923 175.510 0.018 0.000 1.015 68 N CA 1.119 54.199 53.050 0.049 0.000 0.862 68 N CB -0.437 38.062 38.487 0.018 0.000 0.986 68 N HN 0.369 nan 8.380 nan 0.000 0.429 69 E N -1.104 119.108 120.200 0.021 0.000 2.502 69 E HA -0.023 4.327 4.350 0.000 0.000 0.194 69 E C -0.334 175.943 176.600 -0.539 0.000 1.062 69 E CA 0.211 56.464 56.400 -0.244 0.000 0.867 69 E CB 0.243 29.762 29.700 -0.302 0.000 0.888 69 E HN 0.412 nan 8.360 nan 0.000 0.510 70 Y N -0.667 119.658 120.300 0.042 0.000 2.624 70 Y HA 0.270 4.820 4.550 0.000 0.000 0.302 70 Y C 0.662 176.564 175.900 0.003 0.000 0.939 70 Y CA -0.465 57.626 58.100 -0.014 0.000 1.116 70 Y CB 1.182 39.585 38.460 -0.095 0.000 1.173 70 Y HN -0.011 nan 8.280 nan 0.000 0.631 71 G N 1.622 110.469 108.800 0.078 0.000 2.356 71 G HA2 -0.384 3.576 3.960 0.000 0.000 0.296 71 G HA3 -0.384 3.576 3.960 0.000 0.000 0.296 71 G C 0.370 175.318 174.900 0.079 0.000 1.022 71 G CA 0.715 45.850 45.100 0.057 0.000 0.961 71 G HN 0.680 nan 8.290 nan 0.000 0.510 72 N N -2.087 116.672 118.700 0.097 0.000 2.725 72 N HA -0.188 4.552 4.740 0.000 0.000 0.249 72 N C 0.525 176.107 175.510 0.120 0.000 1.103 72 N CA 1.539 54.640 53.050 0.085 0.000 0.707 72 N CB -1.098 37.412 38.487 0.038 0.000 1.043 72 N HN 0.754 nan 8.380 nan 0.000 0.553 73 I N 1.144 121.837 120.570 0.204 0.000 2.452 73 I HA -0.004 4.166 4.170 0.000 0.000 0.287 73 I C 1.939 178.307 176.117 0.418 0.000 1.079 73 I CA 0.195 61.649 61.300 0.257 0.000 1.387 73 I CB 0.916 39.034 38.000 0.197 0.000 1.404 73 I HN 0.172 nan 8.210 nan 0.000 0.522 74 T N 0.806 115.534 114.554 0.290 0.000 3.044 74 T HA 0.141 4.491 4.350 0.000 0.000 0.255 74 T C 0.017 174.967 174.700 0.417 0.000 1.073 74 T CA 0.184 62.423 62.100 0.232 0.000 1.125 74 T CB -0.129 68.794 68.868 0.092 0.000 0.908 74 T HN 0.709 nan 8.240 nan 0.000 0.480 75 D N 0.217 120.888 120.400 0.452 0.000 2.653 75 D HA 0.537 5.177 4.640 0.000 0.000 0.258 75 D C -0.964 175.557 176.300 0.367 0.000 1.252 75 D CA -1.114 53.127 54.000 0.401 0.000 0.777 75 D CB 0.702 41.589 40.800 0.144 0.000 1.339 75 D HN 0.337 nan 8.370 nan 0.000 0.422 76 F N -2.196 117.856 119.950 0.170 0.000 2.685 76 F HA 0.849 5.376 4.527 0.000 0.000 0.315 76 F C -1.262 174.577 175.800 0.065 0.000 1.126 76 F CA -1.312 56.727 58.000 0.065 0.000 0.950 76 F CB 1.359 40.341 39.000 -0.031 0.000 1.360 76 F HN 0.221 nan 8.300 nan 0.000 0.469 77 R N 0.515 121.178 120.500 0.272 0.000 2.532 77 R HA 0.767 5.107 4.340 0.000 0.000 0.295 77 R C -0.977 175.502 176.300 0.298 0.000 0.968 77 R CA -0.649 55.544 56.100 0.155 0.000 0.916 77 R CB 1.849 32.214 30.300 0.108 0.000 1.124 77 R HN 0.918 nan 8.270 nan 0.000 0.463 78 T N 0.012 114.683 114.554 0.194 0.000 2.889 78 T HA 0.266 4.616 4.350 0.000 0.000 0.315 78 T C -0.939 173.809 174.700 0.081 0.000 1.291 78 T CA -0.575 61.655 62.100 0.217 0.000 1.028 78 T CB 1.236 70.366 68.868 0.436 0.000 1.235 78 T HN 0.513 nan 8.240 nan 0.000 0.491 79 S N 2.148 117.872 115.700 0.040 0.000 2.563 79 S HA 0.278 4.748 4.470 0.000 0.000 0.294 79 S C 1.681 176.236 174.600 -0.075 0.000 1.279 79 S CA 0.302 58.496 58.200 -0.010 0.000 1.069 79 S CB 0.143 63.329 63.200 -0.023 0.000 0.828 79 S HN 0.934 nan 8.310 nan 0.000 0.497 80 A N 4.732 127.487 122.820 -0.109 0.000 2.125 80 A HA 0.139 4.459 4.320 0.000 0.000 0.219 80 A C 2.253 179.717 177.584 -0.200 0.000 1.156 80 A CA 1.541 53.423 52.037 -0.257 0.000 0.671 80 A CB -1.006 17.689 19.000 -0.508 0.000 0.794 80 A HN 1.255 nan 8.150 nan 0.000 0.459 81 A N -0.264 122.476 122.820 -0.133 0.000 2.119 81 A HA -0.043 4.277 4.320 0.000 0.000 0.217 81 A C 1.480 178.981 177.584 -0.139 0.000 1.153 81 A CA 1.438 53.407 52.037 -0.112 0.000 0.692 81 A CB -0.316 18.640 19.000 -0.074 0.000 0.799 81 A HN 0.400 nan 8.150 nan 0.000 0.458 82 D N -0.174 120.101 120.400 -0.208 0.000 2.312 82 D HA 0.081 4.721 4.640 0.000 0.000 0.211 82 D C 0.825 176.869 176.300 -0.426 0.000 0.964 82 D CA 0.929 54.693 54.000 -0.394 0.000 0.877 82 D CB -0.041 40.406 40.800 -0.588 0.000 0.924 82 D HN 0.726 nan 8.370 nan 0.000 0.515 83 I N -4.753 115.703 120.570 -0.189 0.000 3.042 83 I HA 0.462 4.632 4.170 0.000 0.000 0.310 83 I C -0.645 175.562 176.117 0.150 0.000 1.117 83 I CA -1.581 59.737 61.300 0.031 0.000 1.003 83 I CB 1.665 39.748 38.000 0.139 0.000 1.228 83 I HN -0.227 nan 8.210 nan 0.000 0.443 84 W N 4.072 125.453 121.300 0.136 0.000 2.210 84 W HA 0.474 5.134 4.660 -0.000 0.000 0.330 84 W C -0.178 176.380 176.519 0.066 0.000 1.334 84 W CA 0.732 58.157 57.345 0.134 0.000 1.227 84 W CB 0.858 30.504 29.460 0.310 0.000 1.178 84 W HN 0.778 nan 8.180 nan 0.000 0.560 85 T N 4.634 118.662 114.554 -0.876 0.000 2.907 85 T HA 0.587 4.937 4.350 0.000 0.000 0.292 85 T C -2.642 170.881 174.700 -1.961 0.000 1.043 85 T CA -2.264 59.161 62.100 -1.125 0.000 1.003 85 T CB 1.754 70.276 68.868 -0.575 0.000 1.084 85 T HN 0.310 nan 8.240 nan 0.000 0.483 86 P HA 0.236 nan 4.420 nan 0.000 0.275 86 P C -0.384 176.688 177.300 -0.380 0.000 1.228 86 P CA -0.234 62.303 63.100 -0.937 0.000 0.786 86 P CB 0.521 31.956 31.700 -0.442 0.000 0.927 87 D N 2.508 122.860 120.400 -0.080 0.000 2.994 87 D HA 0.061 4.701 4.640 0.000 0.000 0.240 87 D C 0.190 176.609 176.300 0.197 0.000 1.195 87 D CA -0.256 53.791 54.000 0.077 0.000 0.957 87 D CB -0.573 40.347 40.800 0.200 0.000 1.105 87 D HN 0.071 nan 8.370 nan 0.000 0.477 88 I N 1.127 121.787 120.570 0.150 0.000 2.556 88 I HA 0.151 4.321 4.170 0.000 0.000 0.284 88 I C 0.579 176.875 176.117 0.298 0.000 1.114 88 I CA 0.166 61.606 61.300 0.233 0.000 1.418 88 I CB 0.462 38.559 38.000 0.163 0.000 1.394 88 I HN 0.037 nan 8.210 nan 0.000 0.552 89 T N 4.649 119.440 114.554 0.395 0.000 2.933 89 T HA 0.578 4.928 4.350 0.000 0.000 0.305 89 T C -0.125 174.771 174.700 0.327 0.000 1.092 89 T CA -0.623 61.704 62.100 0.378 0.000 1.008 89 T CB 1.989 71.086 68.868 0.383 0.000 1.102 89 T HN 0.685 nan 8.240 nan 0.000 0.469 90 A N 1.690 124.622 122.820 0.186 0.000 2.454 90 A HA 0.404 4.724 4.320 0.000 0.000 0.260 90 A C 0.393 178.017 177.584 0.068 0.000 1.106 90 A CA -0.084 51.762 52.037 -0.318 0.000 0.780 90 A CB -0.172 18.624 19.000 -0.340 0.000 1.044 90 A HN 0.881 nan 8.150 nan 0.000 0.498 91 Y N 1.609 121.836 120.300 -0.121 0.000 2.561 91 Y HA -0.005 4.545 4.550 0.000 0.000 0.291 91 Y C 1.642 177.556 175.900 0.023 0.000 1.141 91 Y CA 0.877 59.012 58.100 0.057 0.000 1.303 91 Y CB -0.195 38.290 38.460 0.041 0.000 1.015 91 Y HN 0.723 nan 8.280 nan 0.000 0.547 92 S N -1.495 114.273 115.700 0.112 0.000 2.794 92 S HA 0.247 4.717 4.470 0.000 0.000 0.244 92 S C 0.104 174.773 174.600 0.116 0.000 1.045 92 S CA -0.573 57.689 58.200 0.103 0.000 1.114 92 S CB -0.362 62.903 63.200 0.108 0.000 1.085 92 S HN 0.145 nan 8.310 nan 0.000 0.488 93 S N 1.200 116.953 115.700 0.089 0.000 2.603 93 S HA 0.458 4.928 4.470 0.000 0.000 0.268 93 S C 0.967 175.612 174.600 0.076 0.000 1.317 93 S CA 0.256 58.523 58.200 0.112 0.000 1.012 93 S CB 1.012 64.262 63.200 0.083 0.000 0.926 93 S HN 0.622 nan 8.310 nan 0.000 0.539 94 T N -1.323 113.274 114.554 0.072 0.000 3.044 94 T HA 0.399 4.749 4.350 0.000 0.000 0.260 94 T C 0.375 175.089 174.700 0.023 0.000 1.019 94 T CA -0.545 61.575 62.100 0.033 0.000 0.921 94 T CB -0.037 68.841 68.868 0.016 0.000 1.053 94 T HN 0.509 nan 8.240 nan 0.000 0.533 95 R N 1.380 121.902 120.500 0.036 0.000 2.808 95 R HA 0.563 4.903 4.340 0.000 0.000 0.272 95 R C -3.223 173.090 176.300 0.022 0.000 0.995 95 R CA -2.282 53.832 56.100 0.023 0.000 0.917 95 R CB 0.598 30.915 30.300 0.028 0.000 1.217 95 R HN 0.064 nan 8.270 nan 0.000 0.471 96 P HA 0.051 nan 4.420 nan 0.000 0.265 96 P C -0.138 177.177 177.300 0.025 0.000 1.193 96 P CA -0.284 62.818 63.100 0.003 0.000 0.765 96 P CB 0.414 32.109 31.700 -0.009 0.000 0.823 97 V N 4.148 124.087 119.914 0.041 0.000 2.694 97 V HA -0.074 4.046 4.120 0.000 0.000 0.306 97 V C 0.809 176.919 176.094 0.025 0.000 1.054 97 V CA 0.539 62.875 62.300 0.059 0.000 1.161 97 V CB -0.149 31.732 31.823 0.097 0.000 0.916 97 V HN 0.512 nan 8.190 nan 0.000 0.490 98 Q N 3.146 122.951 119.800 0.008 0.000 2.278 98 Q HA 0.440 4.780 4.340 0.000 0.000 0.257 98 Q C -0.871 175.110 176.000 -0.031 0.000 0.928 98 Q CA -0.604 55.193 55.803 -0.009 0.000 0.932 98 Q CB 2.016 30.747 28.738 -0.011 0.000 1.221 98 Q HN 0.611 nan 8.270 nan 0.000 0.434 99 V N 4.959 124.860 119.914 -0.021 0.000 2.432 99 V HA 0.077 4.197 4.120 0.000 0.000 0.271 99 V C 0.904 176.975 176.094 -0.037 0.000 1.046 99 V CA 0.045 62.326 62.300 -0.032 0.000 0.945 99 V CB 0.774 32.595 31.823 -0.004 0.000 0.992 99 V HN 0.791 nan 8.190 nan 0.000 0.471 100 L N 3.651 124.840 121.223 -0.055 0.000 2.585 100 L HA 0.209 4.549 4.340 0.000 0.000 0.226 100 L C 0.901 177.744 176.870 -0.046 0.000 1.113 100 L CA 0.279 55.092 54.840 -0.045 0.000 0.876 100 L CB 0.173 42.206 42.059 -0.044 0.000 1.072 100 L HN 0.794 nan 8.230 nan 0.000 0.468 101 S N -1.674 113.993 115.700 -0.056 0.000 2.599 101 S HA 0.676 5.146 4.470 0.000 0.000 0.287 101 S C -2.762 171.820 174.600 -0.029 0.000 1.105 101 S CA -1.492 56.669 58.200 -0.065 0.000 0.899 101 S CB 1.618 64.743 63.200 -0.126 0.000 1.100 101 S HN -0.233 nan 8.310 nan 0.000 0.482 102 P HA 0.139 nan 4.420 nan 0.000 0.266 102 P C -0.760 176.583 177.300 0.071 0.000 1.193 102 P CA -0.002 63.109 63.100 0.019 0.000 0.770 102 P CB 0.213 31.920 31.700 0.012 0.000 0.836 103 Q N 2.604 122.474 119.800 0.118 0.000 2.810 103 Q HA 0.341 4.681 4.340 0.000 0.000 0.236 103 Q C -0.247 175.878 176.000 0.209 0.000 1.278 103 Q CA 0.212 56.165 55.803 0.250 0.000 1.065 103 Q CB -0.106 28.736 28.738 0.174 0.000 1.364 103 Q HN 0.474 nan 8.270 nan 0.000 0.570 104 I N 0.456 121.183 120.570 0.262 0.000 2.545 104 I HA 0.624 4.794 4.170 0.000 0.000 0.292 104 I C -0.367 175.887 176.117 0.228 0.000 1.040 104 I CA -1.033 60.362 61.300 0.160 0.000 1.068 104 I CB 2.104 40.159 38.000 0.092 0.000 1.251 104 I HN 0.234 nan 8.210 nan 0.000 0.424 105 A N 5.466 128.353 122.820 0.112 0.000 2.330 105 A HA 0.870 5.190 4.320 0.000 0.000 0.329 105 A C -0.849 176.720 177.584 -0.025 0.000 1.135 105 A CA -0.582 51.507 52.037 0.088 0.000 0.817 105 A CB 1.607 20.580 19.000 -0.045 0.000 1.269 105 A HN 0.418 nan 8.150 nan 0.000 0.469 106 V N 1.432 121.296 119.914 -0.083 0.000 2.398 106 V HA 0.452 4.572 4.120 0.000 0.000 0.286 106 V C -0.416 175.513 176.094 -0.276 0.000 1.026 106 V CA -0.410 61.793 62.300 -0.161 0.000 0.868 106 V CB 1.249 33.009 31.823 -0.105 0.000 0.982 106 V HN 0.610 nan 8.190 nan 0.000 0.443 107 V N 4.042 123.688 119.914 -0.447 0.000 2.459 107 V HA 0.565 4.685 4.120 0.000 0.000 0.295 107 V C 0.249 176.201 176.094 -0.237 0.000 1.029 107 V CA -0.283 61.757 62.300 -0.434 0.000 0.874 107 V CB 2.088 33.534 31.823 -0.627 0.000 0.985 107 V HN 0.933 nan 8.190 nan 0.000 0.438 108 T N 2.030 116.468 114.554 -0.194 0.000 2.918 108 T HA 0.317 4.667 4.350 0.000 0.000 0.286 108 T C 1.086 175.396 174.700 -0.651 0.000 1.026 108 T CA -0.108 61.852 62.100 -0.233 0.000 1.031 108 T CB 1.271 69.989 68.868 -0.251 0.000 1.046 108 T HN 0.995 nan 8.240 nan 0.000 0.479 109 H N 0.925 119.349 119.070 -1.077 0.000 2.460 109 H HA -0.116 4.440 4.556 0.000 0.000 0.297 109 H C 1.430 176.205 175.328 -0.921 0.000 1.103 109 H CA 1.975 56.899 56.048 -1.874 0.000 1.292 109 H CB -0.121 28.781 29.762 -1.434 0.000 1.376 109 H HN 0.554 nan 8.280 nan 0.000 0.531 110 D N -0.188 119.553 120.400 -1.098 0.000 2.363 110 D HA 0.046 4.686 4.640 0.000 0.000 0.226 110 D C 1.685 177.744 176.300 -0.402 0.000 1.020 110 D CA 0.642 54.231 54.000 -0.684 0.000 0.892 110 D CB -0.432 39.985 40.800 -0.638 0.000 0.900 110 D HN 0.719 nan 8.370 nan 0.000 0.531 111 G N -0.493 108.080 108.800 -0.379 0.000 2.175 111 G HA2 -0.258 3.703 3.960 0.000 0.000 0.244 111 G HA3 -0.258 3.703 3.960 0.000 0.000 0.244 111 G C 0.250 175.006 174.900 -0.240 0.000 0.982 111 G CA 0.142 45.110 45.100 -0.220 0.000 0.641 111 G HN 0.405 nan 8.290 nan 0.000 0.527 112 S N -0.174 115.347 115.700 -0.297 0.000 2.549 112 S HA 0.520 4.990 4.470 0.000 0.000 0.279 112 S C 0.426 174.788 174.600 -0.396 0.000 1.321 112 S CA -0.037 57.971 58.200 -0.321 0.000 1.054 112 S CB 2.013 65.045 63.200 -0.280 0.000 0.899 112 S HN 0.731 nan 8.310 nan 0.000 0.497 113 V N 4.581 124.123 119.914 -0.621 0.000 2.555 113 V HA 0.527 4.647 4.120 0.000 0.000 0.302 113 V C -0.253 175.411 176.094 -0.717 0.000 1.038 113 V CA -0.657 61.180 62.300 -0.772 0.000 0.887 113 V CB 1.675 32.732 31.823 -1.276 0.000 0.991 113 V HN 0.902 nan 8.190 nan 0.000 0.434 114 M N 5.556 124.905 119.600 -0.417 0.000 2.253 114 M HA 0.671 5.151 4.480 0.000 0.000 0.314 114 M C -2.169 174.118 176.300 -0.022 0.000 1.019 114 M CA -0.489 54.678 55.300 -0.222 0.000 0.932 114 M CB 1.621 34.133 32.600 -0.146 0.000 1.606 114 M HN 0.629 nan 8.290 nan 0.000 0.430 115 F N 6.895 126.777 119.950 -0.113 0.000 2.536 115 F HA 0.624 5.151 4.527 0.000 0.000 0.322 115 F C -1.638 174.162 175.800 -0.001 0.000 1.144 115 F CA -1.160 56.836 58.000 -0.008 0.000 0.924 115 F CB 1.305 40.400 39.000 0.159 0.000 1.181 115 F HN 0.518 nan 8.300 nan 0.000 0.438 116 I N 8.167 128.482 120.570 -0.424 0.000 2.833 116 I HA 0.250 4.421 4.170 0.000 0.000 0.286 116 I C -2.481 173.321 176.117 -0.526 0.000 1.287 116 I CA -1.588 59.466 61.300 -0.410 0.000 1.046 116 I CB 0.757 38.614 38.000 -0.239 0.000 1.612 116 I HN 0.307 nan 8.210 nan 0.000 0.585 117 P HA 0.245 nan 4.420 nan 0.000 0.276 117 P C -0.273 176.884 177.300 -0.237 0.000 1.230 117 P CA -0.086 62.718 63.100 -0.494 0.000 0.776 117 P CB 1.511 32.895 31.700 -0.528 0.000 0.888 118 A N 4.004 126.721 122.820 -0.171 0.000 2.331 118 A HA 0.432 4.752 4.320 0.000 0.000 0.283 118 A C 0.000 177.495 177.584 -0.149 0.000 1.142 118 A CA -0.246 51.766 52.037 -0.042 0.000 0.812 118 A CB 0.280 19.293 19.000 0.021 0.000 1.074 118 A HN 0.597 nan 8.150 nan 0.000 0.497 119 Q N 0.651 120.254 119.800 -0.329 0.000 2.421 119 Q HA 0.485 4.825 4.340 0.000 0.000 0.280 119 Q C -0.860 174.880 176.000 -0.434 0.000 1.085 119 Q CA -0.801 54.772 55.803 -0.385 0.000 0.807 119 Q CB 2.884 31.364 28.738 -0.429 0.000 1.405 119 Q HN 0.771 nan 8.270 nan 0.000 0.419 120 R N 1.766 122.145 120.500 -0.202 0.000 2.387 120 R HA 0.581 4.921 4.340 0.000 0.000 0.314 120 R C -1.706 174.599 176.300 0.008 0.000 0.958 120 R CA -0.601 55.440 56.100 -0.099 0.000 0.846 120 R CB 0.876 31.153 30.300 -0.038 0.000 1.147 120 R HN 0.565 nan 8.270 nan 0.000 0.447 121 L N 2.522 123.821 121.223 0.127 0.000 2.385 121 L HA 0.457 4.797 4.340 0.000 0.000 0.273 121 L C -1.320 175.720 176.870 0.282 0.000 0.990 121 L CA -0.017 54.968 54.840 0.242 0.000 0.821 121 L CB 2.473 44.788 42.059 0.425 0.000 1.279 121 L HN 0.479 nan 8.230 nan 0.000 0.412 122 S N 5.338 121.170 115.700 0.219 0.000 2.429 122 S HA 0.730 5.200 4.470 0.000 0.000 0.302 122 S C -0.718 174.029 174.600 0.245 0.000 1.115 122 S CA -0.363 57.947 58.200 0.183 0.000 1.095 122 S CB 0.210 63.456 63.200 0.078 0.000 0.987 122 S HN 0.529 nan 8.310 nan 0.000 0.474 123 F N 0.382 120.344 119.950 0.021 0.000 2.664 123 F HA 0.710 5.237 4.527 -0.000 0.000 0.329 123 F C -0.697 175.102 175.800 -0.001 0.000 1.090 123 F CA -1.700 56.301 58.000 0.001 0.000 0.978 123 F CB 0.990 39.977 39.000 -0.022 0.000 1.378 123 F HN 0.232 nan 8.300 nan 0.000 0.495 124 M N 2.881 122.456 119.600 -0.040 0.000 2.188 124 M HA 0.421 4.901 4.480 0.000 0.000 0.354 124 M C -0.842 175.333 176.300 -0.208 0.000 1.342 124 M CA -0.251 54.976 55.300 -0.123 0.000 1.117 124 M CB 0.814 33.416 32.600 0.003 0.000 1.670 124 M HN 0.763 nan 8.290 nan 0.000 0.466 125 c N 3.460 121.901 118.600 -0.265 0.000 3.135 125 c HA 0.261 4.831 4.570 0.000 0.000 0.428 125 c C -1.502 172.503 174.090 -0.143 0.000 0.972 125 c CA -0.954 55.243 56.329 -0.221 0.000 1.218 125 c CB 1.239 43.463 42.510 -0.476 0.000 1.595 125 c HN 0.928 nan 8.230 nan 0.000 0.576 126 D N 6.900 127.252 120.400 -0.079 0.000 2.411 126 D HA 0.404 5.044 4.640 0.000 0.000 0.225 126 D C -0.980 175.274 176.300 -0.077 0.000 1.156 126 D CA -1.861 52.099 54.000 -0.067 0.000 0.874 126 D CB 1.465 42.236 40.800 -0.048 0.000 1.034 126 D HN 0.543 nan 8.370 nan 0.000 0.502 127 P HA 0.003 nan 4.420 nan 0.000 0.241 127 P C 0.101 177.344 177.300 -0.096 0.000 1.191 127 P CA -0.090 62.951 63.100 -0.098 0.000 0.771 127 P CB -0.011 31.661 31.700 -0.048 0.000 0.929 128 T N 1.017 115.531 114.554 -0.066 0.000 2.800 128 T HA 0.242 4.592 4.350 0.000 0.000 0.283 128 T C 1.473 176.131 174.700 -0.071 0.000 0.999 128 T CA 1.840 63.909 62.100 -0.052 0.000 1.176 128 T CB -0.430 68.414 68.868 -0.039 0.000 0.973 128 T HN 0.421 nan 8.240 nan 0.000 0.519 129 G N 2.410 111.174 108.800 -0.060 0.000 2.231 129 G HA2 -0.263 3.697 3.960 0.000 0.000 0.206 129 G HA3 -0.263 3.697 3.960 0.000 0.000 0.206 129 G C 1.056 175.907 174.900 -0.081 0.000 0.996 129 G CA 0.117 45.176 45.100 -0.069 0.000 0.645 129 G HN 0.726 nan 8.290 nan 0.000 0.498 130 V N 2.235 122.094 119.914 -0.091 0.000 2.913 130 V HA 0.012 4.132 4.120 0.000 0.000 0.260 130 V C 2.095 178.200 176.094 0.017 0.000 1.098 130 V CA 2.677 64.920 62.300 -0.096 0.000 1.121 130 V CB -0.287 31.479 31.823 -0.095 0.000 0.714 130 V HN 0.627 nan 8.190 nan 0.000 0.487 131 D N 0.148 120.561 120.400 0.022 0.000 2.349 131 D HA 0.004 4.644 4.640 0.000 0.000 0.224 131 D C 1.085 177.390 176.300 0.009 0.000 1.029 131 D CA 0.714 54.733 54.000 0.031 0.000 0.879 131 D CB -0.011 40.806 40.800 0.029 0.000 0.906 131 D HN 0.632 nan 8.370 nan 0.000 0.528 132 S N -0.504 115.191 115.700 -0.008 0.000 2.713 132 S HA 0.167 4.637 4.470 0.000 0.000 0.277 132 S C 1.041 175.636 174.600 -0.009 0.000 1.168 132 S CA -0.747 57.446 58.200 -0.012 0.000 0.994 132 S CB 2.565 65.751 63.200 -0.023 0.000 1.054 132 S HN 0.020 nan 8.310 nan 0.000 0.555 133 E N 0.113 120.308 120.200 -0.009 0.000 2.060 133 E HA -0.104 4.247 4.350 0.000 0.000 0.189 133 E C 1.761 178.354 176.600 -0.012 0.000 0.974 133 E CA 0.744 57.141 56.400 -0.005 0.000 0.808 133 E CB -0.274 29.424 29.700 -0.004 0.000 0.768 133 E HN 0.757 nan 8.360 nan 0.000 0.453 134 E N 0.322 120.510 120.200 -0.019 0.000 2.147 134 E HA -0.152 4.198 4.350 0.000 0.000 0.199 134 E C 0.759 177.332 176.600 -0.044 0.000 1.005 134 E CA 1.459 57.843 56.400 -0.027 0.000 0.810 134 E CB -0.498 29.185 29.700 -0.029 0.000 0.736 134 E HN 0.462 nan 8.360 nan 0.000 0.460 135 G N -1.537 107.226 108.800 -0.061 0.000 2.681 135 G HA2 -0.234 3.727 3.960 0.000 0.000 0.220 135 G HA3 -0.234 3.727 3.960 0.000 0.000 0.220 135 G C -0.721 174.072 174.900 -0.178 0.000 1.353 135 G CA -0.370 44.661 45.100 -0.115 0.000 0.872 135 G HN 0.699 nan 8.290 nan 0.000 0.557 136 V N -0.075 119.640 119.914 -0.332 0.000 2.769 136 V HA 0.847 4.967 4.120 0.000 0.000 0.312 136 V C 0.242 176.136 176.094 -0.335 0.000 1.061 136 V CA 0.340 62.428 62.300 -0.352 0.000 0.931 136 V CB 2.208 33.755 31.823 -0.460 0.000 1.010 136 V HN 1.431 nan 8.190 nan 0.000 0.433 137 T N 4.827 119.286 114.554 -0.159 0.000 2.797 137 T HA 0.587 4.937 4.350 0.000 0.000 0.279 137 T C -0.650 174.065 174.700 0.026 0.000 0.991 137 T CA -0.291 61.785 62.100 -0.040 0.000 0.979 137 T CB 0.990 69.851 68.868 -0.013 0.000 0.943 137 T HN 0.780 nan 8.240 nan 0.000 0.444 138 c N 2.310 120.999 118.600 0.149 0.000 2.779 138 c HA 0.973 5.543 4.570 0.000 0.000 0.314 138 c C -0.197 174.015 174.090 0.202 0.000 1.231 138 c CA -0.543 55.921 56.329 0.226 0.000 1.652 138 c CB 1.251 44.000 42.510 0.397 0.000 2.198 138 c HN 1.074 nan 8.230 nan 0.000 0.483 139 A N 1.374 124.320 122.820 0.211 0.000 2.437 139 A HA 0.758 5.078 4.320 0.000 0.000 0.293 139 A C -1.433 176.165 177.584 0.022 0.000 1.038 139 A CA -0.365 51.715 52.037 0.072 0.000 0.708 139 A CB 1.384 20.409 19.000 0.042 0.000 1.251 139 A HN 1.104 nan 8.150 nan 0.000 0.409 140 V N 2.615 122.398 119.914 -0.218 0.000 2.709 140 V HA 0.606 4.726 4.120 0.000 0.000 0.308 140 V C -0.782 175.045 176.094 -0.446 0.000 1.062 140 V CA -0.707 61.354 62.300 -0.399 0.000 0.901 140 V CB 1.926 33.233 31.823 -0.860 0.000 1.003 140 V HN 0.871 nan 8.190 nan 0.000 0.425 141 K N 5.680 125.828 120.400 -0.420 0.000 2.211 141 K HA 0.578 4.899 4.320 0.000 0.000 0.275 141 K C -1.537 174.597 176.600 -0.777 0.000 1.024 141 K CA -0.099 55.948 56.287 -0.400 0.000 0.887 141 K CB 1.433 33.829 32.500 -0.173 0.000 1.084 141 K HN 0.545 nan 8.250 nan 0.000 0.463 142 F N 0.771 120.520 119.950 -0.335 0.000 2.495 142 F HA 0.653 5.179 4.527 -0.000 0.000 0.327 142 F C 0.813 176.431 175.800 -0.304 0.000 1.103 142 F CA -0.282 57.553 58.000 -0.276 0.000 0.949 142 F CB 2.359 41.396 39.000 0.061 0.000 1.142 142 F HN 0.644 nan 8.300 nan 0.000 0.457 143 G N 0.332 109.082 108.800 -0.083 0.000 2.430 143 G HA2 0.365 4.325 3.960 0.000 0.000 0.300 143 G HA3 0.365 4.325 3.960 0.000 0.000 0.300 143 G C -1.584 173.553 174.900 0.396 0.000 1.330 143 G CA -0.885 44.301 45.100 0.143 0.000 0.813 143 G HN 0.602 nan 8.290 nan 0.000 0.487 144 S N -0.662 115.306 115.700 0.445 0.000 2.572 144 S HA 0.164 4.634 4.470 0.000 0.000 0.279 144 S C 0.946 175.903 174.600 0.595 0.000 1.341 144 S CA 0.017 58.515 58.200 0.495 0.000 1.043 144 S CB 0.351 63.846 63.200 0.491 0.000 0.887 144 S HN 0.589 nan 8.310 nan 0.000 0.516 145 W N 4.114 125.600 121.300 0.310 0.000 2.494 145 W HA 0.023 4.683 4.660 -0.000 0.000 0.286 145 W C 1.190 177.780 176.519 0.119 0.000 1.218 145 W CA 1.335 58.793 57.345 0.188 0.000 1.313 145 W CB 0.123 29.651 29.460 0.114 0.000 1.105 145 W HN 0.708 nan 8.180 nan 0.000 0.561 146 V N -3.382 116.644 119.914 0.186 0.000 3.502 146 V HA 0.275 4.395 4.120 0.000 0.000 0.288 146 V C -0.651 175.404 176.094 -0.065 0.000 1.461 146 V CA -0.246 62.037 62.300 -0.029 0.000 1.029 146 V CB -0.926 30.832 31.823 -0.108 0.000 0.843 146 V HN -0.050 nan 8.190 nan 0.000 0.438 147 Y N 2.689 123.128 120.300 0.233 0.000 2.328 147 Y HA 0.705 5.255 4.550 0.000 0.000 0.337 147 Y C 1.154 177.095 175.900 0.068 0.000 1.008 147 Y CA -0.064 58.131 58.100 0.158 0.000 1.129 147 Y CB 1.604 40.166 38.460 0.170 0.000 1.185 147 Y HN 0.311 nan 8.280 nan 0.000 0.476 148 S N 0.862 116.543 115.700 -0.032 0.000 2.641 148 S HA 0.278 4.748 4.470 0.000 0.000 0.261 148 S C 1.492 175.971 174.600 -0.201 0.000 1.257 148 S CA -0.252 57.626 58.200 -0.537 0.000 0.983 148 S CB 0.935 63.682 63.200 -0.756 0.000 0.990 148 S HN 0.918 nan 8.310 nan 0.000 0.572 149 G N -0.546 108.061 108.800 -0.321 0.000 2.625 149 G HA2 0.009 3.969 3.960 0.000 0.000 0.214 149 G HA3 0.009 3.969 3.960 0.000 0.000 0.214 149 G C 0.629 175.532 174.900 0.006 0.000 1.132 149 G CA 0.105 45.123 45.100 -0.137 0.000 0.782 149 G HN 0.587 nan 8.290 nan 0.000 0.538 150 F N 0.552 120.466 119.950 -0.059 0.000 2.456 150 F HA 0.215 4.742 4.527 0.000 0.000 0.298 150 F C 2.353 178.149 175.800 -0.006 0.000 1.104 150 F CA 0.451 58.434 58.000 -0.029 0.000 1.435 150 F CB 0.115 39.093 39.000 -0.037 0.000 1.078 150 F HN 0.192 nan 8.300 nan 0.000 0.546 151 E N -0.656 119.664 120.200 0.200 0.000 2.206 151 E HA 0.250 4.600 4.350 0.000 0.000 0.195 151 E C 0.195 176.810 176.600 0.025 0.000 0.935 151 E CA 0.497 56.972 56.400 0.125 0.000 0.875 151 E CB 0.745 30.598 29.700 0.255 0.000 0.841 151 E HN 0.064 nan 8.360 nan 0.000 0.477 152 I N 1.624 122.230 120.570 0.062 0.000 2.439 152 I HA 0.221 4.391 4.170 0.000 0.000 0.285 152 I C -1.120 175.043 176.117 0.077 0.000 1.021 152 I CA -0.855 60.471 61.300 0.043 0.000 1.091 152 I CB 1.668 39.706 38.000 0.062 0.000 1.242 152 I HN -0.064 nan 8.210 nan 0.000 0.439 153 D N 7.590 128.032 120.400 0.069 0.000 2.274 153 D HA 0.424 5.064 4.640 0.000 0.000 0.239 153 D C -0.614 175.734 176.300 0.080 0.000 1.104 153 D CA -0.083 53.960 54.000 0.071 0.000 0.840 153 D CB 1.181 42.019 40.800 0.064 0.000 1.100 153 D HN 0.318 nan 8.370 nan 0.000 0.477 154 L N 3.213 124.487 121.223 0.085 0.000 2.379 154 L HA 0.505 4.845 4.340 0.000 0.000 0.269 154 L C 0.487 177.400 176.870 0.071 0.000 1.084 154 L CA -0.526 54.367 54.840 0.089 0.000 0.802 154 L CB 1.161 43.283 42.059 0.104 0.000 1.175 154 L HN 0.302 nan 8.230 nan 0.000 0.448 155 K N 0.455 120.894 120.400 0.066 0.000 2.551 155 K HA 0.483 4.803 4.320 0.000 0.000 0.269 155 K C -1.284 175.342 176.600 0.042 0.000 0.949 155 K CA -0.523 55.795 56.287 0.052 0.000 0.849 155 K CB 2.385 34.914 32.500 0.048 0.000 1.411 155 K HN 0.723 nan 8.250 nan 0.000 0.432 156 T N -1.472 113.104 114.554 0.037 0.000 2.924 156 T HA 0.342 4.692 4.350 0.000 0.000 0.291 156 T C 0.143 174.856 174.700 0.021 0.000 1.045 156 T CA -0.732 61.385 62.100 0.028 0.000 1.015 156 T CB 1.459 70.353 68.868 0.042 0.000 1.103 156 T HN 0.445 nan 8.240 nan 0.000 0.496 157 D N 0.386 120.794 120.400 0.013 0.000 2.289 157 D HA 0.135 4.775 4.640 0.000 0.000 0.207 157 D C 0.698 177.007 176.300 0.014 0.000 0.966 157 D CA 0.984 54.991 54.000 0.011 0.000 0.868 157 D CB 0.627 41.429 40.800 0.004 0.000 0.943 157 D HN 0.716 nan 8.370 nan 0.000 0.514 158 T N -0.152 114.414 114.554 0.020 0.000 2.886 158 T HA 0.120 4.470 4.350 0.000 0.000 0.330 158 T C -0.885 173.834 174.700 0.031 0.000 1.488 158 T CA -0.696 61.418 62.100 0.022 0.000 1.054 158 T CB 1.735 70.615 68.868 0.020 0.000 1.348 158 T HN -0.177 nan 8.240 nan 0.000 0.489 159 D N 1.493 121.910 120.400 0.029 0.000 2.350 159 D HA 0.058 4.698 4.640 0.000 0.000 0.213 159 D C 0.280 176.598 176.300 0.030 0.000 1.031 159 D CA 0.100 54.119 54.000 0.033 0.000 0.861 159 D CB 0.200 41.015 40.800 0.026 0.000 0.926 159 D HN 0.329 nan 8.370 nan 0.000 0.520 160 Q N 1.329 121.144 119.800 0.026 0.000 2.307 160 Q HA 0.198 4.538 4.340 0.000 0.000 0.261 160 Q C -0.109 175.911 176.000 0.034 0.000 1.051 160 Q CA -0.298 55.518 55.803 0.022 0.000 0.911 160 Q CB 1.633 30.382 28.738 0.018 0.000 1.227 160 Q HN 0.059 nan 8.270 nan 0.000 0.418 161 V N 3.106 123.039 119.914 0.031 0.000 2.599 161 V HA -0.108 4.012 4.120 0.000 0.000 0.300 161 V C 0.654 176.771 176.094 0.037 0.000 1.034 161 V CA -0.095 62.233 62.300 0.047 0.000 1.115 161 V CB 0.566 32.397 31.823 0.013 0.000 0.934 161 V HN 0.625 nan 8.190 nan 0.000 0.485 162 D N 4.357 124.790 120.400 0.054 0.000 2.382 162 D HA 0.100 4.740 4.640 0.000 0.000 0.259 162 D C 0.461 176.788 176.300 0.045 0.000 1.224 162 D CA 0.374 54.402 54.000 0.047 0.000 0.894 162 D CB 0.726 41.560 40.800 0.056 0.000 1.127 162 D HN 0.470 nan 8.370 nan 0.000 0.487 163 L N 2.774 124.021 121.223 0.040 0.000 2.858 163 L HA 0.036 4.376 4.340 0.000 0.000 0.251 163 L C 2.008 178.930 176.870 0.086 0.000 1.149 163 L CA -0.030 54.842 54.840 0.052 0.000 0.955 163 L CB 0.116 42.174 42.059 -0.002 0.000 1.289 163 L HN 0.371 nan 8.230 nan 0.000 0.542 164 S N -1.954 113.788 115.700 0.069 0.000 2.507 164 S HA -0.061 4.409 4.470 0.000 0.000 0.235 164 S C 1.474 176.123 174.600 0.082 0.000 0.988 164 S CA 0.830 59.072 58.200 0.070 0.000 0.944 164 S CB -0.064 63.170 63.200 0.057 0.000 0.762 164 S HN 0.258 nan 8.310 nan 0.000 0.526 165 S N 0.075 115.826 115.700 0.085 0.000 2.593 165 S HA 0.332 4.802 4.470 0.000 0.000 0.236 165 S C -0.289 174.361 174.600 0.083 0.000 0.991 165 S CA -0.731 57.510 58.200 0.068 0.000 0.963 165 S CB -0.185 63.026 63.200 0.018 0.000 0.865 165 S HN 0.641 nan 8.310 nan 0.000 0.488 166 Y N 2.492 122.801 120.300 0.016 0.000 2.511 166 Y HA 0.172 4.723 4.550 0.001 0.000 0.332 166 Y C 0.048 176.005 175.900 0.095 0.000 1.177 166 Y CA -0.858 57.264 58.100 0.037 0.000 1.422 166 Y CB 0.171 38.644 38.460 0.022 0.000 1.271 166 Y HN 0.283 nan 8.280 nan 0.000 0.550 167 Y N 6.459 126.364 120.300 -0.658 0.000 2.713 167 Y HA 0.184 4.735 4.550 0.001 0.000 0.341 167 Y C 1.014 176.786 175.900 -0.214 0.000 1.167 167 Y CA -0.477 57.389 58.100 -0.391 0.000 1.503 167 Y CB 0.239 38.456 38.460 -0.404 0.000 1.199 167 Y HN 0.797 nan 8.280 nan 0.000 0.525 168 A N 3.650 126.317 122.820 -0.255 0.000 2.024 168 A HA -0.138 4.182 4.320 0.000 0.000 0.220 168 A C 1.803 179.131 177.584 -0.427 0.000 1.164 168 A CA 1.880 53.786 52.037 -0.219 0.000 0.643 168 A CB -0.373 18.567 19.000 -0.099 0.000 0.806 168 A HN 0.635 nan 8.150 nan 0.000 0.451 169 S N -0.306 114.781 115.700 -1.022 0.000 2.561 169 S HA 0.238 4.708 4.470 0.000 0.000 0.245 169 S C 0.498 174.577 174.600 -0.869 0.000 1.001 169 S CA 0.071 57.764 58.200 -0.844 0.000 1.002 169 S CB -0.084 62.748 63.200 -0.614 0.000 0.805 169 S HN 0.536 nan 8.310 nan 0.000 0.458 170 S N 1.702 116.963 115.700 -0.732 0.000 2.573 170 S HA 0.122 4.592 4.470 0.000 0.000 0.277 170 S C 1.395 175.936 174.600 -0.097 0.000 1.346 170 S CA -0.260 57.831 58.200 -0.182 0.000 1.034 170 S CB 0.442 63.626 63.200 -0.027 0.000 0.879 170 S HN 0.189 nan 8.310 nan 0.000 0.528 171 K N 1.950 122.302 120.400 -0.080 0.000 2.360 171 K HA -0.033 4.287 4.320 0.000 0.000 0.201 171 K C -0.479 175.778 176.600 -0.571 0.000 1.046 171 K CA 1.098 57.174 56.287 -0.352 0.000 0.945 171 K CB -0.263 31.942 32.500 -0.492 0.000 0.750 171 K HN 0.657 nan 8.250 nan 0.000 0.464 172 Y N 1.341 121.731 120.300 0.150 0.000 2.350 172 Y HA 0.173 4.723 4.550 -0.000 0.000 0.338 172 Y C -0.001 176.042 175.900 0.238 0.000 0.961 172 Y CA -1.486 56.742 58.100 0.213 0.000 1.100 172 Y CB 1.245 39.853 38.460 0.247 0.000 1.179 172 Y HN -0.014 nan 8.280 nan 0.000 0.454 173 E N 2.832 123.204 120.200 0.287 0.000 2.266 173 E HA 0.451 4.801 4.350 0.000 0.000 0.277 173 E C -0.866 175.798 176.600 0.106 0.000 1.018 173 E CA -0.765 55.741 56.400 0.176 0.000 0.840 173 E CB 1.377 31.138 29.700 0.101 0.000 1.082 173 E HN 0.354 nan 8.360 nan 0.000 0.395 174 I N 4.250 124.747 120.570 -0.121 0.000 2.352 174 I HA 0.002 4.172 4.170 0.000 0.000 0.290 174 I C 1.013 177.099 176.117 -0.051 0.000 1.036 174 I CA -0.135 61.075 61.300 -0.151 0.000 1.336 174 I CB 0.533 38.270 38.000 -0.438 0.000 1.407 174 I HN 0.805 nan 8.210 nan 0.000 0.497 175 L N 4.663 125.897 121.223 0.019 0.000 2.162 175 L HA 0.025 4.365 4.340 0.000 0.000 0.205 175 L C 0.692 177.560 176.870 -0.004 0.000 1.086 175 L CA 0.653 55.501 54.840 0.012 0.000 0.778 175 L CB -0.155 41.919 42.059 0.024 0.000 0.928 175 L HN 0.812 nan 8.230 nan 0.000 0.446 176 S N -1.303 114.396 115.700 -0.001 0.000 2.558 176 S HA 0.741 5.212 4.470 0.000 0.000 0.277 176 S C -1.100 173.492 174.600 -0.014 0.000 1.143 176 S CA -0.455 57.738 58.200 -0.011 0.000 0.865 176 S CB 2.077 65.276 63.200 -0.001 0.000 1.102 176 S HN 0.089 nan 8.310 nan 0.000 0.454 177 A N 1.767 124.571 122.820 -0.027 0.000 2.442 177 A HA 0.847 5.167 4.320 0.000 0.000 0.284 177 A C -0.177 177.392 177.584 -0.025 0.000 1.058 177 A CA -0.249 51.766 52.037 -0.038 0.000 0.738 177 A CB 1.094 20.053 19.000 -0.068 0.000 1.242 177 A HN 1.812 nan 8.150 nan 0.000 0.421 178 T N 0.002 114.542 114.554 -0.024 0.000 2.908 178 T HA 0.742 5.092 4.350 0.000 0.000 0.290 178 T C -0.704 173.989 174.700 -0.011 0.000 1.034 178 T CA -0.665 61.431 62.100 -0.007 0.000 1.010 178 T CB 1.585 70.454 68.868 0.001 0.000 1.068 178 T HN 0.872 nan 8.240 nan 0.000 0.481 179 Q N 0.969 120.785 119.800 0.027 0.000 2.320 179 Q HA 0.587 4.928 4.340 0.000 0.000 0.268 179 Q C -1.444 174.595 176.000 0.065 0.000 1.023 179 Q CA -0.900 54.941 55.803 0.064 0.000 0.744 179 Q CB 1.556 30.396 28.738 0.170 0.000 1.246 179 Q HN 0.661 nan 8.270 nan 0.000 0.462 180 T N 1.669 116.257 114.554 0.055 0.000 2.824 180 T HA 0.399 4.749 4.350 0.000 0.000 0.282 180 T C -0.565 174.168 174.700 0.055 0.000 0.993 180 T CA -0.792 61.336 62.100 0.046 0.000 0.967 180 T CB 1.708 70.594 68.868 0.029 0.000 0.960 180 T HN 0.558 nan 8.240 nan 0.000 0.441 181 R N 2.488 123.020 120.500 0.052 0.000 2.401 181 R HA 0.254 4.594 4.340 0.000 0.000 0.299 181 R C -0.480 175.845 176.300 0.043 0.000 1.064 181 R CA 0.009 56.142 56.100 0.055 0.000 1.000 181 R CB 0.433 30.762 30.300 0.048 0.000 0.973 181 R HN 0.650 nan 8.270 nan 0.000 0.438 182 Q N 2.306 122.135 119.800 0.048 0.000 2.387 182 Q HA 0.437 4.777 4.340 0.000 0.000 0.273 182 Q C -1.311 174.707 176.000 0.030 0.000 1.089 182 Q CA -1.088 54.736 55.803 0.036 0.000 0.824 182 Q CB 3.065 31.829 28.738 0.043 0.000 1.367 182 Q HN 0.366 nan 8.270 nan 0.000 0.443 183 V N 2.402 122.317 119.914 0.002 0.000 2.384 183 V HA 0.341 4.461 4.120 0.000 0.000 0.287 183 V C -0.557 175.505 176.094 -0.053 0.000 1.020 183 V CA -0.748 61.541 62.300 -0.018 0.000 0.850 183 V CB 1.401 33.202 31.823 -0.036 0.000 0.987 183 V HN 0.644 nan 8.190 nan 0.000 0.436 184 Q N 2.599 122.339 119.800 -0.100 0.000 2.353 184 Q HA 0.467 4.807 4.340 0.000 0.000 0.268 184 Q C -1.105 174.736 176.000 -0.265 0.000 1.045 184 Q CA -0.721 54.907 55.803 -0.291 0.000 0.811 184 Q CB 2.783 31.112 28.738 -0.681 0.000 1.305 184 Q HN 0.764 nan 8.270 nan 0.000 0.447 185 H N 1.569 120.427 119.070 -0.354 0.000 2.355 185 H HA 0.254 4.810 4.556 0.000 0.000 0.232 185 H C -0.804 174.463 175.328 -0.102 0.000 1.422 185 H CA -0.287 55.656 56.048 -0.175 0.000 1.261 185 H CB -0.287 29.416 29.762 -0.098 0.000 1.595 185 H HN 0.395 nan 8.280 nan 0.000 0.529 186 Y N -0.021 120.276 120.300 -0.004 0.000 2.554 186 Y HA -0.147 4.404 4.550 0.000 0.000 0.353 186 Y C 2.193 178.030 175.900 -0.106 0.000 1.269 186 Y CA 0.852 58.895 58.100 -0.095 0.000 1.494 186 Y CB 0.131 38.446 38.460 -0.242 0.000 1.365 186 Y HN 0.389 nan 8.280 nan 0.000 0.664 187 S N 0.396 116.154 115.700 0.097 0.000 1.997 187 S HA -0.414 4.056 4.470 0.000 0.000 0.506 187 S C 2.126 176.722 174.600 -0.006 0.000 0.944 187 S CA 2.809 61.016 58.200 0.012 0.000 3.123 187 S CB -1.321 61.853 63.200 -0.043 0.000 2.202 187 S HN 0.953 nan 8.310 nan 0.000 0.542 188 C N 1.655 120.940 119.300 -0.025 0.000 2.396 188 C HA 0.032 4.492 4.460 0.000 0.000 0.277 188 C C 1.545 176.522 174.990 -0.022 0.000 1.231 188 C CA -0.548 58.455 59.018 -0.024 0.000 1.775 188 C CB -1.939 25.780 27.740 -0.034 0.000 2.036 188 C HN 0.612 nan 8.230 nan 0.000 0.484 189 C N 1.514 120.791 119.300 -0.037 0.000 2.529 189 C HA 0.582 5.042 4.460 0.000 0.000 0.329 189 C C -1.099 173.808 174.990 -0.138 0.000 1.194 189 C CA -0.617 58.373 59.018 -0.047 0.000 1.779 189 C CB 1.280 29.032 27.740 0.020 0.000 2.322 189 C HN 0.454 nan 8.230 nan 0.000 0.500 190 P HA 0.070 nan 4.420 nan 0.000 0.257 190 P C -0.225 176.997 177.300 -0.129 0.000 1.325 190 P CA 0.757 63.813 63.100 -0.074 0.000 0.850 190 P CB 0.180 31.902 31.700 0.037 0.000 1.324 191 E N 1.055 121.102 120.200 -0.256 0.000 2.199 191 E HA 0.385 4.735 4.350 0.000 0.000 0.265 191 E C -2.944 173.339 176.600 -0.529 0.000 0.882 191 E CA -2.911 53.254 56.400 -0.392 0.000 0.759 191 E CB 2.052 31.574 29.700 -0.297 0.000 1.148 191 E HN -0.005 nan 8.360 nan 0.000 0.412 192 P HA 0.132 nan 4.420 nan 0.000 0.272 192 P C -1.103 175.923 177.300 -0.457 0.000 1.230 192 P CA -0.060 62.900 63.100 -0.233 0.000 0.788 192 P CB 0.306 31.892 31.700 -0.189 0.000 0.949 193 Y N -0.246 119.969 120.300 -0.141 0.000 2.446 193 Y HA 0.482 5.032 4.550 -0.000 0.000 0.345 193 Y C 0.650 176.546 175.900 -0.007 0.000 0.984 193 Y CA -0.794 57.280 58.100 -0.044 0.000 1.058 193 Y CB 1.574 40.055 38.460 0.035 0.000 1.220 193 Y HN 0.124 nan 8.280 nan 0.000 0.455 194 I N 3.502 124.188 120.570 0.193 0.000 2.460 194 I HA 0.371 4.541 4.170 0.000 0.000 0.298 194 I C -1.048 175.193 176.117 0.206 0.000 0.989 194 I CA -0.649 60.738 61.300 0.146 0.000 1.173 194 I CB 1.738 39.792 38.000 0.090 0.000 1.338 194 I HN 0.682 nan 8.210 nan 0.000 0.456 195 D N 4.425 124.914 120.400 0.148 0.000 2.570 195 D HA 0.495 5.135 4.640 0.000 0.000 0.244 195 D C -1.246 175.107 176.300 0.089 0.000 1.178 195 D CA -0.558 53.504 54.000 0.103 0.000 0.881 195 D CB 1.992 42.828 40.800 0.059 0.000 1.453 195 D HN 0.110 nan 8.370 nan 0.000 0.447 196 V N 1.240 121.216 119.914 0.103 0.000 2.409 196 V HA 0.407 4.527 4.120 0.000 0.000 0.291 196 V C -0.474 175.690 176.094 0.116 0.000 1.020 196 V CA -0.843 61.541 62.300 0.141 0.000 0.848 196 V CB 1.074 33.035 31.823 0.230 0.000 0.990 196 V HN 0.619 nan 8.190 nan 0.000 0.430 197 N N 4.190 122.925 118.700 0.058 0.000 2.420 197 N HA 0.304 5.044 4.740 0.000 0.000 0.249 197 N C -0.818 174.674 175.510 -0.029 0.000 1.033 197 N CA -0.381 52.670 53.050 0.001 0.000 0.944 197 N CB 1.120 39.612 38.487 0.008 0.000 1.113 197 N HN 0.591 nan 8.380 nan 0.000 0.502 198 L N 5.319 126.477 121.223 -0.108 0.000 2.283 198 L HA 0.435 4.775 4.340 0.000 0.000 0.287 198 L C -1.160 175.612 176.870 -0.162 0.000 1.073 198 L CA -0.322 54.389 54.840 -0.216 0.000 0.822 198 L CB 0.600 42.377 42.059 -0.470 0.000 1.186 198 L HN 0.249 nan 8.230 nan 0.000 0.436 199 V N 6.219 126.078 119.914 -0.093 0.000 2.384 199 V HA 0.526 4.646 4.120 0.000 0.000 0.287 199 V C -0.339 175.747 176.094 -0.013 0.000 1.020 199 V CA -0.608 61.672 62.300 -0.033 0.000 0.850 199 V CB 1.692 33.510 31.823 -0.007 0.000 0.987 199 V HN 0.493 nan 8.190 nan 0.000 0.436 200 V N 4.986 124.927 119.914 0.045 0.000 2.531 200 V HA 0.485 4.605 4.120 0.000 0.000 0.301 200 V C -0.174 176.048 176.094 0.212 0.000 1.034 200 V CA -0.911 61.444 62.300 0.091 0.000 0.865 200 V CB 1.981 33.842 31.823 0.062 0.000 0.995 200 V HN 0.826 nan 8.190 nan 0.000 0.424 201 K N 5.267 125.763 120.400 0.161 0.000 2.235 201 K HA 0.739 5.059 4.320 0.000 0.000 0.266 201 K C -1.289 175.445 176.600 0.222 0.000 0.980 201 K CA -0.410 55.957 56.287 0.133 0.000 0.849 201 K CB 1.191 33.714 32.500 0.038 0.000 1.098 201 K HN 0.634 nan 8.250 nan 0.000 0.445 202 F N 1.255 121.199 119.950 -0.010 0.000 2.662 202 F HA 0.633 5.161 4.527 0.000 0.000 0.312 202 F C -1.234 174.597 175.800 0.052 0.000 1.113 202 F CA -1.251 56.757 58.000 0.013 0.000 0.951 202 F CB 1.125 40.134 39.000 0.015 0.000 1.344 202 F HN 0.498 nan 8.300 nan 0.000 0.462 203 R N 0.222 120.867 120.500 0.241 0.000 2.781 203 R HA 0.509 4.849 4.340 0.000 0.000 0.269 203 R C -1.470 175.050 176.300 0.366 0.000 1.025 203 R CA -1.027 55.177 56.100 0.172 0.000 0.914 203 R CB 1.749 32.087 30.300 0.064 0.000 1.236 203 R HN 0.806 nan 8.270 nan 0.000 0.465 204 E N 1.186 121.556 120.200 0.283 0.000 2.422 204 E HA 0.158 4.508 4.350 0.000 0.000 0.260 204 E C -0.444 176.173 176.600 0.028 0.000 1.108 204 E CA 0.347 56.819 56.400 0.120 0.000 0.943 204 E CB 0.551 30.284 29.700 0.055 0.000 0.961 204 E HN 0.457 nan 8.360 nan 0.000 0.443 205 R N 0.000 120.456 120.500 -0.074 0.000 2.786 205 R HA 0.000 4.340 4.340 0.000 0.000 0.208 205 R CA 0.000 56.067 56.100 -0.055 0.000 0.921 205 R CB 0.000 30.287 30.300 -0.021 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535