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 2c9t_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 0.000 175.972 176.000 -0.047 0.000 1.003 1 Q CA 0.000 55.783 55.803 -0.034 0.000 1.022 1 Q CB 0.000 28.723 28.738 -0.025 0.000 1.108 2 A N 1.418 124.217 122.820 -0.035 0.000 1.858 2 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 2 A C 1.698 179.257 177.584 -0.042 0.000 1.190 2 A CA 2.024 54.039 52.037 -0.036 0.000 0.617 2 A CB -0.674 18.310 19.000 -0.027 0.000 0.827 2 A HN 0.371 nan 8.150 nan 0.000 0.443 3 N N -0.395 118.285 118.700 -0.033 0.000 2.244 3 N HA -0.100 4.640 4.740 -0.000 0.000 0.183 3 N C 1.584 177.055 175.510 -0.066 0.000 1.016 3 N CA 1.302 54.345 53.050 -0.012 0.000 0.866 3 N CB -0.455 38.040 38.487 0.012 0.000 0.980 3 N HN 0.399 nan 8.380 nan 0.000 0.430 4 L N 1.131 122.275 121.223 -0.131 0.000 2.027 4 L HA 0.039 4.379 4.340 -0.000 0.000 0.206 4 L C 2.191 178.880 176.870 -0.303 0.000 1.074 4 L CA 1.334 56.014 54.840 -0.266 0.000 0.745 4 L CB -0.614 41.326 42.059 -0.198 0.000 0.898 4 L HN 0.060 nan 8.230 nan 0.000 0.433 5 M N -1.104 118.388 119.600 -0.180 0.000 2.106 5 M HA -0.273 4.207 4.480 -0.000 0.000 0.259 5 M C 2.490 178.695 176.300 -0.158 0.000 1.068 5 M CA 1.831 57.040 55.300 -0.150 0.000 1.100 5 M CB -0.329 32.220 32.600 -0.085 0.000 1.351 5 M HN 0.203 nan 8.290 nan 0.000 0.404 6 R N 0.135 120.568 120.500 -0.111 0.000 2.080 6 R HA -0.200 4.140 4.340 -0.000 0.000 0.236 6 R C 2.141 178.376 176.300 -0.110 0.000 1.137 6 R CA 1.636 57.707 56.100 -0.048 0.000 0.943 6 R CB -0.535 29.788 30.300 0.038 0.000 0.846 6 R HN 0.246 nan 8.270 nan 0.000 0.431 7 L N 1.594 122.638 121.223 -0.297 0.000 2.012 7 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 7 L C 1.761 178.123 176.870 -0.846 0.000 1.073 7 L CA 1.932 56.246 54.840 -0.876 0.000 0.748 7 L CB -0.373 40.914 42.059 -1.286 0.000 0.891 7 L HN 0.054 nan 8.230 nan 0.000 0.431 8 K N -1.088 118.835 120.400 -0.795 0.000 2.057 8 K HA -0.156 4.163 4.320 -0.000 0.000 0.207 8 K C 2.340 178.664 176.600 -0.461 0.000 1.049 8 K CA 1.456 57.271 56.287 -0.787 0.000 0.931 8 K CB -0.390 31.820 32.500 -0.484 0.000 0.714 8 K HN 0.428 nan 8.250 nan 0.000 0.440 9 S N 1.343 116.889 115.700 -0.257 0.000 2.370 9 S HA -0.180 4.290 4.470 -0.000 0.000 0.226 9 S C 1.432 175.959 174.600 -0.121 0.000 1.033 9 S CA 1.734 59.864 58.200 -0.118 0.000 1.011 9 S CB -0.236 62.921 63.200 -0.070 0.000 0.852 9 S HN 0.195 nan 8.310 nan 0.000 0.457 10 D N 0.982 121.282 120.400 -0.166 0.000 2.183 10 D HA 0.021 4.661 4.640 -0.000 0.000 0.203 10 D C 1.929 178.140 176.300 -0.149 0.000 0.969 10 D CA 0.760 54.700 54.000 -0.100 0.000 0.842 10 D CB -0.285 40.510 40.800 -0.009 0.000 0.957 10 D HN 0.401 nan 8.370 nan 0.000 0.484 11 L N -0.725 120.285 121.223 -0.355 0.000 2.095 11 L HA -0.057 4.283 4.340 -0.000 0.000 0.204 11 L C 1.800 178.571 176.870 -0.165 0.000 1.080 11 L CA 0.765 55.377 54.840 -0.380 0.000 0.759 11 L CB -0.091 41.503 42.059 -0.775 0.000 0.914 11 L HN -0.032 nan 8.230 nan 0.000 0.439 12 F N -1.101 118.847 119.950 -0.003 0.000 2.559 12 F HA 0.113 4.640 4.527 -0.001 0.000 0.286 12 F C 1.886 177.701 175.800 0.025 0.000 1.108 12 F CA 0.031 58.047 58.000 0.027 0.000 1.436 12 F CB -0.511 38.501 39.000 0.019 0.000 1.130 12 F HN 0.021 nan 8.300 nan 0.000 0.584 13 N N -0.034 118.758 118.700 0.154 0.000 2.280 13 N HA 0.088 4.827 4.740 -0.000 0.000 0.192 13 N C 1.592 177.145 175.510 0.072 0.000 1.109 13 N CA 0.191 53.302 53.050 0.102 0.000 0.855 13 N CB 0.090 38.617 38.487 0.067 0.000 0.974 13 N HN 0.267 nan 8.380 nan 0.000 0.482 14 R N -0.214 120.327 120.500 0.068 0.000 2.105 14 R HA 0.152 4.492 4.340 -0.000 0.000 0.214 14 R C 0.909 177.248 176.300 0.065 0.000 1.091 14 R CA 0.381 56.514 56.100 0.055 0.000 1.007 14 R CB 0.172 30.497 30.300 0.043 0.000 0.912 14 R HN 0.067 nan 8.270 nan 0.000 0.450 15 S N 0.688 116.439 115.700 0.084 0.000 2.739 15 S HA 0.513 4.983 4.470 -0.000 0.000 0.306 15 S C -2.498 172.162 174.600 0.099 0.000 1.115 15 S CA -1.492 56.760 58.200 0.087 0.000 0.985 15 S CB 1.539 64.796 63.200 0.095 0.000 1.133 15 S HN -0.173 nan 8.310 nan 0.000 0.541 16 P HA 0.169 nan 4.420 nan 0.000 0.271 16 P C -0.156 177.218 177.300 0.125 0.000 1.233 16 P CA -0.435 62.719 63.100 0.090 0.000 0.789 16 P CB 0.243 31.985 31.700 0.069 0.000 0.951 17 M N 1.025 120.703 119.600 0.129 0.000 2.232 17 M HA 0.068 4.547 4.480 -0.000 0.000 0.321 17 M C -0.134 176.284 176.300 0.197 0.000 1.101 17 M CA -0.409 55.000 55.300 0.181 0.000 1.181 17 M CB 0.119 32.824 32.600 0.175 0.000 1.432 17 M HN 0.311 nan 8.290 nan 0.000 0.457 18 Y N 5.788 126.153 120.300 0.107 0.000 2.802 18 Y HA 0.037 4.587 4.550 -0.000 0.000 0.333 18 Y C -1.614 174.294 175.900 0.013 0.000 1.244 18 Y CA -1.116 57.004 58.100 0.033 0.000 1.558 18 Y CB 0.140 38.609 38.460 0.015 0.000 1.233 18 Y HN 0.412 nan 8.280 nan 0.000 0.547 19 P HA 0.200 nan 4.420 nan 0.000 0.253 19 P C 0.237 177.238 177.300 -0.498 0.000 1.260 19 P CA 1.058 63.957 63.100 -0.336 0.000 0.800 19 P CB -0.124 31.441 31.700 -0.225 0.000 1.162 20 G N 1.288 109.340 108.800 -1.248 0.000 2.746 20 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.685 20 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.685 20 G C -3.156 171.122 174.900 -1.036 0.000 1.350 20 G CA -0.807 43.574 45.100 -1.199 0.000 0.837 20 G HN 0.084 nan 8.290 nan 0.000 0.564 21 P HA 0.491 nan 4.420 nan 0.000 0.274 21 P C 0.278 177.462 177.300 -0.193 0.000 1.237 21 P CA 0.508 63.368 63.100 -0.400 0.000 0.793 21 P CB 1.345 32.781 31.700 -0.441 0.000 0.977 22 T N -3.175 111.327 114.554 -0.087 0.000 2.864 22 T HA 0.359 4.709 4.350 -0.000 0.000 0.289 22 T C 1.183 175.894 174.700 0.019 0.000 1.082 22 T CA -0.841 61.263 62.100 0.006 0.000 1.009 22 T CB 1.449 70.316 68.868 -0.001 0.000 1.234 22 T HN 0.418 nan 8.240 nan 0.000 0.526 23 K N 0.146 120.578 120.400 0.053 0.000 2.211 23 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 23 K C 0.794 177.379 176.600 -0.026 0.000 1.047 23 K CA 1.597 57.905 56.287 0.034 0.000 0.935 23 K CB -0.330 32.207 32.500 0.061 0.000 0.728 23 K HN 0.447 nan 8.250 nan 0.000 0.452 24 D N 1.009 121.398 120.400 -0.017 0.000 2.277 24 D HA -0.072 4.568 4.640 -0.000 0.000 0.208 24 D C -0.064 176.222 176.300 -0.023 0.000 0.962 24 D CA 1.052 55.036 54.000 -0.027 0.000 0.865 24 D CB 0.078 40.869 40.800 -0.016 0.000 0.939 24 D HN 0.324 nan 8.370 nan 0.000 0.510 25 D N 0.115 120.503 120.400 -0.020 0.000 2.613 25 D HA 0.195 4.835 4.640 -0.000 0.000 0.312 25 D C -2.737 173.548 176.300 -0.025 0.000 1.202 25 D CA -2.027 51.966 54.000 -0.012 0.000 0.825 25 D CB 1.070 41.876 40.800 0.010 0.000 1.113 25 D HN -0.124 nan 8.370 nan 0.000 0.502 26 P HA 0.372 nan 4.420 nan 0.000 0.276 26 P C -0.969 176.314 177.300 -0.028 0.000 1.244 26 P CA -0.706 62.378 63.100 -0.027 0.000 0.801 26 P CB 1.148 32.845 31.700 -0.005 0.000 1.006 27 L N 0.765 121.967 121.223 -0.034 0.000 2.388 27 L HA 0.486 4.826 4.340 -0.000 0.000 0.264 27 L C -0.135 176.756 176.870 0.036 0.000 0.998 27 L CA -0.034 54.801 54.840 -0.008 0.000 0.817 27 L CB 2.031 44.057 42.059 -0.055 0.000 1.338 27 L HN 0.245 nan 8.230 nan 0.000 0.414 28 T N 1.898 116.495 114.554 0.072 0.000 2.771 28 T HA 0.627 4.977 4.350 -0.000 0.000 0.281 28 T C -0.592 174.198 174.700 0.149 0.000 0.982 28 T CA -0.402 61.752 62.100 0.089 0.000 0.978 28 T CB 1.259 70.168 68.868 0.068 0.000 0.930 28 T HN 0.214 nan 8.240 nan 0.000 0.447 29 V N 4.051 124.051 119.914 0.143 0.000 2.384 29 V HA 0.362 4.482 4.120 -0.000 0.000 0.287 29 V C 0.376 176.544 176.094 0.124 0.000 1.020 29 V CA -0.738 61.676 62.300 0.189 0.000 0.850 29 V CB 1.649 33.565 31.823 0.156 0.000 0.987 29 V HN 0.950 nan 8.190 nan 0.000 0.436 30 T N 7.143 121.769 114.554 0.120 0.000 2.733 30 T HA 0.556 4.906 4.350 -0.000 0.000 0.294 30 T C -0.139 174.562 174.700 0.001 0.000 0.956 30 T CA -0.160 61.968 62.100 0.047 0.000 0.987 30 T CB 0.323 69.208 68.868 0.027 0.000 0.920 30 T HN 0.327 nan 8.240 nan 0.000 0.470 31 L N 2.742 123.926 121.223 -0.064 0.000 2.325 31 L HA 0.809 5.149 4.340 -0.000 0.000 0.279 31 L C 0.759 177.463 176.870 -0.276 0.000 1.054 31 L CA -0.728 53.978 54.840 -0.222 0.000 0.804 31 L CB 1.461 43.351 42.059 -0.282 0.000 1.200 31 L HN 0.744 nan 8.230 nan 0.000 0.436 32 G N 1.717 110.246 108.800 -0.452 0.000 2.731 32 G HA2 0.648 4.608 3.960 -0.000 0.000 0.298 32 G HA3 0.648 4.608 3.960 -0.000 0.000 0.298 32 G C -1.613 172.959 174.900 -0.547 0.000 1.424 32 G CA -0.344 44.544 45.100 -0.354 0.000 1.029 32 G HN 0.245 nan 8.290 nan 0.000 0.518 33 F N 0.564 120.426 119.950 -0.147 0.000 2.469 33 F HA 0.589 5.116 4.527 -0.000 0.000 0.332 33 F C 0.576 176.331 175.800 -0.076 0.000 1.103 33 F CA -0.676 57.227 58.000 -0.162 0.000 0.979 33 F CB 2.984 41.786 39.000 -0.329 0.000 1.137 33 F HN 0.222 nan 8.300 nan 0.000 0.463 34 T N 4.592 119.239 114.554 0.154 0.000 2.963 34 T HA 0.317 4.667 4.350 -0.000 0.000 0.343 34 T C -0.821 173.903 174.700 0.041 0.000 1.146 34 T CA -0.386 61.745 62.100 0.051 0.000 1.016 34 T CB 0.363 69.222 68.868 -0.015 0.000 1.046 34 T HN 0.328 nan 8.240 nan 0.000 0.496 35 L N 3.745 125.019 121.223 0.086 0.000 2.313 35 L HA 0.366 4.706 4.340 -0.000 0.000 0.282 35 L C 1.148 178.127 176.870 0.182 0.000 1.092 35 L CA 0.501 55.433 54.840 0.154 0.000 0.831 35 L CB 0.873 43.014 42.059 0.138 0.000 1.159 35 L HN 0.600 nan 8.230 nan 0.000 0.442 36 Q N 1.690 121.527 119.800 0.062 0.000 2.324 36 Q HA 0.153 4.493 4.340 -0.000 0.000 0.207 36 Q C -0.539 175.290 176.000 -0.285 0.000 0.928 36 Q CA 0.477 56.218 55.803 -0.104 0.000 0.890 36 Q CB 0.706 29.325 28.738 -0.199 0.000 1.001 36 Q HN 0.746 nan 8.270 nan 0.000 0.517 37 D N -1.057 119.279 120.400 -0.108 0.000 2.836 37 D HA 0.253 4.893 4.640 -0.000 0.000 0.215 37 D C -1.544 174.833 176.300 0.129 0.000 1.255 37 D CA -0.375 53.530 54.000 -0.158 0.000 0.822 37 D CB 1.430 42.150 40.800 -0.132 0.000 1.656 37 D HN -0.016 nan 8.370 nan 0.000 0.511 38 I N 3.757 124.470 120.570 0.238 0.000 2.301 38 I HA 0.156 4.326 4.170 -0.000 0.000 0.292 38 I C 1.296 177.514 176.117 0.168 0.000 1.046 38 I CA -0.489 60.864 61.300 0.088 0.000 1.282 38 I CB 1.484 39.387 38.000 -0.162 0.000 1.409 38 I HN 0.267 nan 8.210 nan 0.000 0.484 39 V N 5.300 125.273 119.914 0.099 0.000 2.599 39 V HA 0.062 4.182 4.120 -0.000 0.000 0.245 39 V C 0.719 176.915 176.094 0.171 0.000 1.046 39 V CA 1.090 63.463 62.300 0.123 0.000 1.065 39 V CB -0.246 31.609 31.823 0.053 0.000 0.703 39 V HN 0.700 nan 8.190 nan 0.000 0.464 40 K N -0.507 119.950 120.400 0.095 0.000 2.546 40 K HA 0.607 4.927 4.320 -0.000 0.000 0.264 40 K C -2.174 174.409 176.600 -0.030 0.000 0.937 40 K CA -0.392 55.948 56.287 0.088 0.000 0.833 40 K CB 2.917 35.450 32.500 0.055 0.000 1.378 40 K HN -0.091 nan 8.250 nan 0.000 0.432 41 V N 2.338 122.254 119.914 0.003 0.000 2.709 41 V HA 0.343 4.463 4.120 -0.000 0.000 0.308 41 V C -1.408 174.691 176.094 0.009 0.000 1.062 41 V CA -0.664 61.607 62.300 -0.049 0.000 0.901 41 V CB 1.929 33.703 31.823 -0.082 0.000 1.003 41 V HN 0.796 nan 8.190 nan 0.000 0.425 42 D N 2.252 122.640 120.400 -0.021 0.000 2.469 42 D HA 0.277 4.917 4.640 -0.000 0.000 0.251 42 D C 0.874 177.163 176.300 -0.017 0.000 1.173 42 D CA -0.093 53.903 54.000 -0.008 0.000 0.882 42 D CB 2.009 42.800 40.800 -0.015 0.000 1.129 42 D HN 0.508 nan 8.370 nan 0.000 0.549 43 S N 1.293 116.993 115.700 -0.000 0.000 2.527 43 S HA -0.094 4.376 4.470 -0.000 0.000 0.222 43 S C 1.743 176.338 174.600 -0.008 0.000 0.985 43 S CA 0.669 58.866 58.200 -0.005 0.000 0.921 43 S CB -0.079 63.125 63.200 0.008 0.000 0.772 43 S HN 0.354 nan 8.310 nan 0.000 0.529 44 S N 2.180 117.876 115.700 -0.006 0.000 2.414 44 S HA -0.076 4.393 4.470 -0.000 0.000 0.227 44 S C 1.846 176.438 174.600 -0.013 0.000 1.022 44 S CA 1.103 59.299 58.200 -0.007 0.000 0.958 44 S CB -1.024 62.175 63.200 -0.002 0.000 0.797 44 S HN 0.728 nan 8.310 nan 0.000 0.493 45 T N -2.269 112.273 114.554 -0.020 0.000 2.985 45 T HA 0.278 4.628 4.350 -0.000 0.000 0.254 45 T C 0.170 174.846 174.700 -0.041 0.000 1.021 45 T CA -0.022 62.062 62.100 -0.026 0.000 0.957 45 T CB -0.472 68.380 68.868 -0.026 0.000 1.047 45 T HN 0.256 nan 8.240 nan 0.000 0.511 46 N N 2.125 120.795 118.700 -0.050 0.000 2.727 46 N HA -0.123 4.617 4.740 -0.000 0.000 0.251 46 N C -1.040 174.397 175.510 -0.122 0.000 1.040 46 N CA 0.760 53.766 53.050 -0.074 0.000 0.712 46 N CB -1.371 37.082 38.487 -0.057 0.000 0.912 46 N HN 0.762 nan 8.380 nan 0.000 0.545 47 E N -0.721 119.398 120.200 -0.135 0.000 2.266 47 E HA 0.684 5.034 4.350 -0.000 0.000 0.268 47 E C -0.562 175.900 176.600 -0.231 0.000 0.879 47 E CA -0.899 55.383 56.400 -0.197 0.000 0.762 47 E CB 2.371 32.006 29.700 -0.109 0.000 1.199 47 E HN -0.028 nan 8.360 nan 0.000 0.422 48 V N 2.004 121.678 119.914 -0.399 0.000 2.823 48 V HA 0.337 4.457 4.120 -0.000 0.000 0.312 48 V C -1.144 174.886 176.094 -0.106 0.000 1.072 48 V CA -0.928 61.193 62.300 -0.298 0.000 0.937 48 V CB 2.273 33.873 31.823 -0.372 0.000 1.013 48 V HN 0.639 nan 8.190 nan 0.000 0.430 49 D N 3.492 123.889 120.400 -0.005 0.000 2.408 49 D HA 0.625 5.265 4.640 -0.000 0.000 0.243 49 D C -0.619 175.745 176.300 0.107 0.000 1.075 49 D CA -0.089 53.963 54.000 0.086 0.000 0.832 49 D CB 1.585 42.411 40.800 0.043 0.000 1.162 49 D HN 0.295 nan 8.370 nan 0.000 0.515 50 L N 1.019 122.360 121.223 0.196 0.000 2.334 50 L HA 0.689 5.029 4.340 -0.000 0.000 0.272 50 L C -0.337 176.604 176.870 0.119 0.000 1.020 50 L CA -1.280 53.674 54.840 0.190 0.000 0.812 50 L CB 1.694 43.936 42.059 0.306 0.000 1.264 50 L HN -0.019 nan 8.230 nan 0.000 0.439 51 V N 2.190 122.152 119.914 0.079 0.000 2.409 51 V HA 0.507 4.627 4.120 -0.000 0.000 0.291 51 V C -0.948 175.168 176.094 0.038 0.000 1.020 51 V CA -0.542 61.733 62.300 -0.042 0.000 0.848 51 V CB 1.223 33.014 31.823 -0.054 0.000 0.990 51 V HN 0.683 nan 8.190 nan 0.000 0.430 52 Y N 3.149 123.479 120.300 0.051 0.000 2.655 52 Y HA 0.800 5.350 4.550 0.000 0.000 0.336 52 Y C -1.699 174.319 175.900 0.197 0.000 1.154 52 Y CA -1.859 56.265 58.100 0.040 0.000 1.055 52 Y CB 1.179 39.697 38.460 0.096 0.000 1.295 52 Y HN 0.415 nan 8.280 nan 0.000 0.465 53 Y N 0.846 121.270 120.300 0.207 0.000 2.320 53 Y HA 0.416 4.966 4.550 0.000 0.000 0.334 53 Y C 0.021 176.024 175.900 0.172 0.000 1.055 53 Y CA -1.900 56.258 58.100 0.097 0.000 1.143 53 Y CB 1.412 39.879 38.460 0.011 0.000 1.193 53 Y HN 0.727 nan 8.280 nan 0.000 0.477 54 E N 3.529 123.857 120.200 0.213 0.000 2.063 54 E HA 0.214 4.563 4.350 -0.000 0.000 0.265 54 E C -1.029 175.445 176.600 -0.209 0.000 0.919 54 E CA -0.537 55.800 56.400 -0.104 0.000 0.756 54 E CB 0.557 30.232 29.700 -0.043 0.000 1.120 54 E HN 0.669 nan 8.360 nan 0.000 0.414 55 Q N 3.020 122.677 119.800 -0.238 0.000 2.304 55 Q HA 0.161 4.501 4.340 -0.000 0.000 0.260 55 Q C -0.634 175.272 176.000 -0.157 0.000 0.965 55 Q CA 0.238 55.942 55.803 -0.165 0.000 0.898 55 Q CB 1.363 30.029 28.738 -0.120 0.000 1.196 55 Q HN 0.478 nan 8.270 nan 0.000 0.402 56 Q N 2.397 122.186 119.800 -0.019 0.000 2.337 56 Q HA 0.516 4.856 4.340 -0.000 0.000 0.270 56 Q C -0.980 175.151 176.000 0.219 0.000 1.043 56 Q CA -0.559 55.338 55.803 0.156 0.000 0.794 56 Q CB 2.414 31.361 28.738 0.350 0.000 1.281 56 Q HN 0.366 nan 8.270 nan 0.000 0.446 57 R N 2.000 122.638 120.500 0.231 0.000 2.628 57 R HA 0.629 4.969 4.340 -0.000 0.000 0.288 57 R C -1.353 175.144 176.300 0.328 0.000 0.980 57 R CA -0.641 55.520 56.100 0.103 0.000 0.891 57 R CB 1.727 32.018 30.300 -0.014 0.000 1.188 57 R HN 0.721 nan 8.270 nan 0.000 0.450 58 W N 0.957 122.284 121.300 0.046 0.000 3.003 58 W HA 0.628 5.288 4.660 -0.001 0.000 0.362 58 W C -1.663 174.859 176.519 0.005 0.000 1.213 58 W CA -1.092 56.283 57.345 0.050 0.000 1.157 58 W CB 1.158 30.702 29.460 0.141 0.000 1.493 58 W HN 0.307 nan 8.180 nan 0.000 0.589 59 K N 1.444 121.946 120.400 0.169 0.000 2.513 59 K HA 0.622 4.942 4.320 -0.000 0.000 0.251 59 K C -1.958 174.657 176.600 0.025 0.000 0.939 59 K CA -0.644 55.638 56.287 -0.008 0.000 0.793 59 K CB 1.722 34.191 32.500 -0.051 0.000 1.241 59 K HN 0.725 nan 8.250 nan 0.000 0.431 60 L N 4.149 125.340 121.223 -0.052 0.000 2.356 60 L HA 0.335 4.675 4.340 -0.000 0.000 0.277 60 L C 0.811 177.613 176.870 -0.112 0.000 0.996 60 L CA -1.044 53.705 54.840 -0.152 0.000 0.822 60 L CB 1.683 43.588 42.059 -0.257 0.000 1.256 60 L HN 0.714 nan 8.230 nan 0.000 0.413 61 N N 0.964 119.603 118.700 -0.102 0.000 2.149 61 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 61 N C 1.842 177.339 175.510 -0.023 0.000 1.019 61 N CA 1.717 54.734 53.050 -0.055 0.000 0.857 61 N CB -0.045 38.421 38.487 -0.035 0.000 0.997 61 N HN 0.749 nan 8.380 nan 0.000 0.426 62 S N 0.188 115.865 115.700 -0.038 0.000 2.465 62 S HA -0.040 4.430 4.470 -0.000 0.000 0.241 62 S C 1.647 176.289 174.600 0.069 0.000 1.000 62 S CA 0.606 58.818 58.200 0.021 0.000 0.964 62 S CB -0.371 62.843 63.200 0.022 0.000 0.763 62 S HN 0.292 nan 8.310 nan 0.000 0.512 63 L N 0.158 121.420 121.223 0.064 0.000 2.667 63 L HA 0.386 4.726 4.340 -0.000 0.000 0.232 63 L C 0.554 177.557 176.870 0.222 0.000 1.138 63 L CA -0.217 54.720 54.840 0.161 0.000 0.921 63 L CB -0.193 41.955 42.059 0.149 0.000 1.180 63 L HN 0.282 nan 8.230 nan 0.000 0.487 64 M N 0.228 119.895 119.600 0.111 0.000 2.242 64 M HA 0.198 4.678 4.480 -0.000 0.000 0.344 64 M C -0.594 175.856 176.300 0.250 0.000 1.140 64 M CA 0.268 55.602 55.300 0.056 0.000 1.160 64 M CB 0.602 33.189 32.600 -0.022 0.000 1.491 64 M HN 0.123 nan 8.290 nan 0.000 0.459 65 W N 0.915 122.252 121.300 0.063 0.000 3.075 65 W HA 0.551 5.211 4.660 0.001 0.000 0.334 65 W C -1.824 174.785 176.519 0.149 0.000 1.243 65 W CA -1.030 56.368 57.345 0.089 0.000 1.170 65 W CB 0.539 29.980 29.460 -0.033 0.000 1.452 65 W HN 0.430 nan 8.180 nan 0.000 0.572 66 D N 2.066 122.676 120.400 0.351 0.000 2.359 66 D HA 0.353 4.992 4.640 -0.000 0.000 0.230 66 D C -1.553 174.967 176.300 0.366 0.000 1.118 66 D CA -2.584 51.532 54.000 0.193 0.000 0.844 66 D CB 1.963 42.855 40.800 0.153 0.000 1.059 66 D HN 0.060 nan 8.370 nan 0.000 0.493 67 P HA -0.117 nan 4.420 nan 0.000 0.220 67 P C 0.815 178.227 177.300 0.187 0.000 1.144 67 P CA 0.921 64.176 63.100 0.259 0.000 0.800 67 P CB 0.242 31.912 31.700 -0.051 0.000 0.772 68 N N -0.640 118.116 118.700 0.093 0.000 2.457 68 N HA -0.072 4.668 4.740 -0.000 0.000 0.180 68 N C 1.228 176.734 175.510 -0.007 0.000 1.050 68 N CA 0.710 53.779 53.050 0.033 0.000 0.906 68 N CB -0.026 38.463 38.487 0.004 0.000 0.968 68 N HN 0.401 nan 8.380 nan 0.000 0.445 69 E N -0.267 119.924 120.200 -0.015 0.000 2.371 69 E HA -0.052 4.298 4.350 -0.000 0.000 0.194 69 E C -0.077 176.208 176.600 -0.525 0.000 1.012 69 E CA 0.573 56.812 56.400 -0.268 0.000 0.860 69 E CB 0.169 29.645 29.700 -0.373 0.000 0.811 69 E HN 0.409 nan 8.360 nan 0.000 0.502 70 Y N 0.202 120.524 120.300 0.035 0.000 2.578 70 Y HA 0.318 4.868 4.550 -0.001 0.000 0.317 70 Y C 0.941 176.835 175.900 -0.010 0.000 0.940 70 Y CA -0.361 57.721 58.100 -0.029 0.000 1.174 70 Y CB 1.112 39.503 38.460 -0.116 0.000 1.198 70 Y HN 0.021 nan 8.280 nan 0.000 0.597 71 G N 1.470 110.305 108.800 0.059 0.000 2.341 71 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.292 71 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.292 71 G C 0.393 175.335 174.900 0.071 0.000 1.021 71 G CA 0.661 45.787 45.100 0.043 0.000 0.905 71 G HN 0.627 nan 8.290 nan 0.000 0.508 72 N N -2.284 116.475 118.700 0.098 0.000 2.776 72 N HA -0.182 4.558 4.740 -0.000 0.000 0.250 72 N C 0.549 176.142 175.510 0.139 0.000 1.112 72 N CA 1.467 54.572 53.050 0.093 0.000 0.733 72 N CB -1.500 37.014 38.487 0.045 0.000 1.097 72 N HN 0.780 nan 8.380 nan 0.000 0.558 73 I N 1.078 121.777 120.570 0.216 0.000 2.517 73 I HA -0.007 4.163 4.170 -0.000 0.000 0.285 73 I C 1.819 178.226 176.117 0.484 0.000 1.106 73 I CA 0.526 61.989 61.300 0.273 0.000 1.402 73 I CB 0.705 38.802 38.000 0.162 0.000 1.399 73 I HN 0.194 nan 8.210 nan 0.000 0.535 74 T N 0.408 115.185 114.554 0.371 0.000 2.990 74 T HA 0.152 4.502 4.350 -0.000 0.000 0.250 74 T C 0.128 175.122 174.700 0.491 0.000 1.041 74 T CA -0.205 62.105 62.100 0.350 0.000 1.010 74 T CB 0.035 69.007 68.868 0.173 0.000 1.003 74 T HN 0.728 nan 8.240 nan 0.000 0.499 75 D N 0.380 121.086 120.400 0.510 0.000 2.648 75 D HA 0.434 5.074 4.640 -0.000 0.000 0.244 75 D C -1.242 175.296 176.300 0.397 0.000 1.244 75 D CA -0.839 53.407 54.000 0.410 0.000 0.772 75 D CB 1.519 42.418 40.800 0.164 0.000 1.379 75 D HN 0.339 nan 8.370 nan 0.000 0.428 76 F N -2.018 118.032 119.950 0.167 0.000 2.686 76 F HA 0.723 5.250 4.527 0.000 0.000 0.311 76 F C -1.340 174.496 175.800 0.060 0.000 1.128 76 F CA -1.199 56.837 58.000 0.061 0.000 0.946 76 F CB 1.313 40.291 39.000 -0.036 0.000 1.336 76 F HN 0.093 nan 8.300 nan 0.000 0.457 77 R N 1.095 121.721 120.500 0.209 0.000 2.532 77 R HA 0.760 5.100 4.340 -0.000 0.000 0.295 77 R C -0.949 175.506 176.300 0.259 0.000 0.968 77 R CA -0.728 55.443 56.100 0.118 0.000 0.916 77 R CB 1.323 31.674 30.300 0.085 0.000 1.124 77 R HN 0.947 nan 8.270 nan 0.000 0.463 78 T N -0.586 114.069 114.554 0.167 0.000 2.853 78 T HA 0.170 4.520 4.350 -0.000 0.000 0.311 78 T C -0.798 173.931 174.700 0.049 0.000 1.307 78 T CA -0.426 61.785 62.100 0.185 0.000 1.019 78 T CB 1.508 70.600 68.868 0.374 0.000 1.264 78 T HN 0.565 nan 8.240 nan 0.000 0.497 79 S N 1.635 117.343 115.700 0.013 0.000 2.558 79 S HA 0.289 4.759 4.470 -0.000 0.000 0.293 79 S C 1.664 176.190 174.600 -0.123 0.000 1.292 79 S CA 0.356 58.531 58.200 -0.042 0.000 1.063 79 S CB 0.145 63.319 63.200 -0.043 0.000 0.831 79 S HN 0.932 nan 8.310 nan 0.000 0.499 80 A N 4.688 127.400 122.820 -0.180 0.000 2.125 80 A HA 0.142 4.462 4.320 -0.000 0.000 0.219 80 A C 2.247 179.680 177.584 -0.252 0.000 1.156 80 A CA 1.523 53.351 52.037 -0.349 0.000 0.671 80 A CB -0.999 17.573 19.000 -0.712 0.000 0.794 80 A HN 1.223 nan 8.150 nan 0.000 0.459 81 A N -0.175 122.542 122.820 -0.171 0.000 2.119 81 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 81 A C 1.418 178.902 177.584 -0.167 0.000 1.153 81 A CA 1.385 53.339 52.037 -0.138 0.000 0.692 81 A CB -0.304 18.640 19.000 -0.094 0.000 0.799 81 A HN 0.426 nan 8.150 nan 0.000 0.458 82 D N -0.118 120.130 120.400 -0.254 0.000 2.347 82 D HA 0.086 4.726 4.640 -0.000 0.000 0.215 82 D C 0.803 176.841 176.300 -0.436 0.000 0.976 82 D CA 0.809 54.529 54.000 -0.467 0.000 0.884 82 D CB -0.038 40.279 40.800 -0.804 0.000 0.915 82 D HN 0.729 nan 8.370 nan 0.000 0.526 83 I N -4.413 116.042 120.570 -0.192 0.000 2.892 83 I HA 0.473 4.643 4.170 -0.000 0.000 0.306 83 I C -0.596 175.609 176.117 0.147 0.000 1.078 83 I CA -1.568 59.752 61.300 0.034 0.000 1.032 83 I CB 1.710 39.784 38.000 0.123 0.000 1.229 83 I HN -0.244 nan 8.210 nan 0.000 0.435 84 W N 4.283 125.667 121.300 0.140 0.000 2.210 84 W HA 0.510 5.169 4.660 -0.000 0.000 0.330 84 W C -0.363 176.214 176.519 0.096 0.000 1.334 84 W CA 0.626 58.055 57.345 0.140 0.000 1.227 84 W CB 0.873 30.515 29.460 0.303 0.000 1.178 84 W HN 0.776 nan 8.180 nan 0.000 0.560 85 T N 4.670 118.663 114.554 -0.934 0.000 2.900 85 T HA 0.556 4.906 4.350 -0.000 0.000 0.295 85 T C -2.629 170.879 174.700 -1.986 0.000 1.044 85 T CA -2.238 59.135 62.100 -1.211 0.000 0.995 85 T CB 1.603 70.153 68.868 -0.529 0.000 1.072 85 T HN 0.298 nan 8.240 nan 0.000 0.473 86 P HA 0.208 nan 4.420 nan 0.000 0.271 86 P C -0.230 176.833 177.300 -0.395 0.000 1.218 86 P CA -0.150 62.369 63.100 -0.968 0.000 0.780 86 P CB 0.470 31.839 31.700 -0.551 0.000 0.901 87 D N 2.223 122.563 120.400 -0.099 0.000 3.134 87 D HA 0.053 4.693 4.640 -0.000 0.000 0.248 87 D C 0.059 176.442 176.300 0.137 0.000 1.273 87 D CA -0.292 53.734 54.000 0.044 0.000 0.904 87 D CB -0.530 40.368 40.800 0.163 0.000 1.089 87 D HN 0.050 nan 8.370 nan 0.000 0.478 88 I N 1.361 121.987 120.570 0.093 0.000 2.517 88 I HA 0.133 4.303 4.170 -0.000 0.000 0.285 88 I C 0.490 176.721 176.117 0.190 0.000 1.106 88 I CA 0.122 61.515 61.300 0.156 0.000 1.402 88 I CB 0.095 38.172 38.000 0.128 0.000 1.399 88 I HN 0.001 nan 8.210 nan 0.000 0.535 89 T N 4.735 119.400 114.554 0.186 0.000 2.912 89 T HA 0.606 4.955 4.350 -0.000 0.000 0.299 89 T C -0.024 174.599 174.700 -0.128 0.000 1.052 89 T CA -0.672 61.496 62.100 0.114 0.000 0.996 89 T CB 1.992 70.969 68.868 0.182 0.000 1.070 89 T HN 0.673 nan 8.240 nan 0.000 0.465 90 A N 1.740 124.397 122.820 -0.272 0.000 2.451 90 A HA 0.396 4.716 4.320 -0.000 0.000 0.266 90 A C 0.253 177.694 177.584 -0.238 0.000 1.119 90 A CA -0.122 51.474 52.037 -0.735 0.000 0.786 90 A CB -0.292 18.328 19.000 -0.635 0.000 1.061 90 A HN 0.886 nan 8.150 nan 0.000 0.503 91 Y N 1.707 121.917 120.300 -0.150 0.000 2.583 91 Y HA 0.011 4.561 4.550 -0.000 0.000 0.293 91 Y C 1.615 177.538 175.900 0.039 0.000 1.157 91 Y CA 0.761 58.898 58.100 0.061 0.000 1.315 91 Y CB -0.134 38.374 38.460 0.081 0.000 1.021 91 Y HN 0.704 nan 8.280 nan 0.000 0.536 92 S N -1.911 113.847 115.700 0.097 0.000 2.901 92 S HA 0.222 4.691 4.470 -0.000 0.000 0.248 92 S C 0.209 174.877 174.600 0.115 0.000 1.021 92 S CA -0.498 57.769 58.200 0.113 0.000 1.090 92 S CB -0.537 62.743 63.200 0.133 0.000 1.039 92 S HN 0.168 nan 8.310 nan 0.000 0.514 93 S N 1.516 117.257 115.700 0.067 0.000 2.584 93 S HA 0.360 4.830 4.470 -0.000 0.000 0.270 93 S C 1.008 175.646 174.600 0.063 0.000 1.346 93 S CA 0.443 58.691 58.200 0.080 0.000 1.018 93 S CB 0.859 64.079 63.200 0.033 0.000 0.899 93 S HN 0.654 nan 8.310 nan 0.000 0.542 94 T N -1.048 113.541 114.554 0.057 0.000 3.003 94 T HA 0.389 4.738 4.350 -0.000 0.000 0.261 94 T C 0.412 175.122 174.700 0.017 0.000 1.003 94 T CA -0.599 61.519 62.100 0.029 0.000 0.917 94 T CB -0.097 68.779 68.868 0.014 0.000 1.084 94 T HN 0.684 nan 8.240 nan 0.000 0.522 95 R N 0.905 121.418 120.500 0.022 0.000 2.739 95 R HA 0.505 4.845 4.340 -0.000 0.000 0.271 95 R C -3.316 172.989 176.300 0.007 0.000 1.010 95 R CA -1.985 54.121 56.100 0.011 0.000 0.897 95 R CB 0.462 30.770 30.300 0.014 0.000 1.236 95 R HN 0.016 nan 8.270 nan 0.000 0.466 96 P HA 0.031 nan 4.420 nan 0.000 0.265 96 P C -0.219 177.084 177.300 0.005 0.000 1.193 96 P CA -0.247 62.846 63.100 -0.011 0.000 0.765 96 P CB 0.445 32.134 31.700 -0.018 0.000 0.823 97 V N 4.187 124.109 119.914 0.013 0.000 2.694 97 V HA -0.086 4.034 4.120 -0.000 0.000 0.306 97 V C 0.769 176.864 176.094 0.002 0.000 1.054 97 V CA 0.563 62.877 62.300 0.024 0.000 1.161 97 V CB -0.186 31.667 31.823 0.050 0.000 0.916 97 V HN 0.522 nan 8.190 nan 0.000 0.490 98 Q N 2.955 122.748 119.800 -0.011 0.000 2.257 98 Q HA 0.488 4.828 4.340 -0.000 0.000 0.255 98 Q C -0.840 175.136 176.000 -0.039 0.000 0.920 98 Q CA -0.597 55.193 55.803 -0.021 0.000 0.927 98 Q CB 2.103 30.828 28.738 -0.022 0.000 1.229 98 Q HN 0.600 nan 8.270 nan 0.000 0.433 99 V N 4.560 124.457 119.914 -0.029 0.000 2.465 99 V HA 0.142 4.262 4.120 -0.000 0.000 0.279 99 V C 0.681 176.750 176.094 -0.042 0.000 1.045 99 V CA 0.008 62.286 62.300 -0.036 0.000 0.938 99 V CB 1.106 32.923 31.823 -0.010 0.000 0.986 99 V HN 0.791 nan 8.190 nan 0.000 0.467 100 L N 3.467 124.655 121.223 -0.059 0.000 2.817 100 L HA 0.262 4.602 4.340 -0.000 0.000 0.248 100 L C 0.719 177.553 176.870 -0.060 0.000 1.133 100 L CA 0.183 54.992 54.840 -0.052 0.000 0.935 100 L CB 0.657 42.687 42.059 -0.048 0.000 1.266 100 L HN 0.771 nan 8.230 nan 0.000 0.535 101 S N -1.186 114.469 115.700 -0.075 0.000 2.634 101 S HA 0.705 5.175 4.470 -0.000 0.000 0.296 101 S C -2.802 171.772 174.600 -0.043 0.000 1.104 101 S CA -1.484 56.662 58.200 -0.091 0.000 0.920 101 S CB 1.579 64.674 63.200 -0.175 0.000 1.111 101 S HN -0.221 nan 8.310 nan 0.000 0.493 102 P HA 0.185 nan 4.420 nan 0.000 0.266 102 P C -0.842 176.498 177.300 0.068 0.000 1.195 102 P CA -0.041 63.066 63.100 0.012 0.000 0.768 102 P CB 0.198 31.901 31.700 0.004 0.000 0.838 103 Q N 2.881 122.749 119.800 0.113 0.000 2.681 103 Q HA 0.379 4.719 4.340 -0.000 0.000 0.222 103 Q C -0.189 175.924 176.000 0.188 0.000 1.258 103 Q CA 0.237 56.194 55.803 0.255 0.000 1.014 103 Q CB -0.110 28.734 28.738 0.176 0.000 1.384 103 Q HN 0.480 nan 8.270 nan 0.000 0.570 104 I N 0.348 121.070 120.570 0.253 0.000 2.686 104 I HA 0.676 4.846 4.170 -0.000 0.000 0.295 104 I C -0.577 175.653 176.117 0.189 0.000 1.114 104 I CA -1.115 60.258 61.300 0.122 0.000 1.038 104 I CB 2.225 40.270 38.000 0.075 0.000 1.238 104 I HN 0.265 nan 8.210 nan 0.000 0.420 105 A N 5.076 127.929 122.820 0.056 0.000 2.354 105 A HA 0.893 5.212 4.320 -0.000 0.000 0.321 105 A C -0.936 176.613 177.584 -0.058 0.000 1.125 105 A CA -0.593 51.461 52.037 0.028 0.000 0.799 105 A CB 1.679 20.613 19.000 -0.110 0.000 1.293 105 A HN 0.400 nan 8.150 nan 0.000 0.452 106 V N 1.122 120.972 119.914 -0.106 0.000 2.435 106 V HA 0.545 4.665 4.120 -0.000 0.000 0.290 106 V C -0.428 175.501 176.094 -0.275 0.000 1.030 106 V CA -0.458 61.741 62.300 -0.170 0.000 0.881 106 V CB 1.304 33.062 31.823 -0.109 0.000 0.983 106 V HN 0.622 nan 8.190 nan 0.000 0.445 107 V N 3.626 123.297 119.914 -0.404 0.000 2.540 107 V HA 0.664 4.784 4.120 -0.000 0.000 0.302 107 V C 0.231 176.204 176.094 -0.202 0.000 1.035 107 V CA -0.416 61.648 62.300 -0.393 0.000 0.873 107 V CB 2.112 33.567 31.823 -0.614 0.000 0.992 107 V HN 1.038 nan 8.190 nan 0.000 0.428 108 T N -0.740 113.714 114.554 -0.167 0.000 2.950 108 T HA 0.430 4.780 4.350 -0.000 0.000 0.288 108 T C 1.031 175.383 174.700 -0.581 0.000 1.035 108 T CA 0.010 61.995 62.100 -0.190 0.000 1.028 108 T CB 1.308 70.037 68.868 -0.232 0.000 1.109 108 T HN 0.907 nan 8.240 nan 0.000 0.514 109 H N -0.067 118.404 119.070 -0.999 0.000 2.489 109 H HA 0.010 4.566 4.556 -0.000 0.000 0.293 109 H C 1.259 176.046 175.328 -0.902 0.000 1.066 109 H CA 1.487 56.431 56.048 -1.841 0.000 1.305 109 H CB -0.347 28.452 29.762 -1.604 0.000 1.386 109 H HN 0.678 nan 8.280 nan 0.000 0.551 110 D N 0.040 119.865 120.400 -0.957 0.000 2.352 110 D HA 0.049 4.689 4.640 -0.000 0.000 0.232 110 D C 1.643 177.745 176.300 -0.330 0.000 1.055 110 D CA 0.547 54.226 54.000 -0.535 0.000 0.891 110 D CB -0.506 40.000 40.800 -0.489 0.000 0.897 110 D HN 0.666 nan 8.370 nan 0.000 0.529 111 G N -0.529 108.083 108.800 -0.314 0.000 2.157 111 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.248 111 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.248 111 G C 0.182 174.964 174.900 -0.196 0.000 0.979 111 G CA 0.152 45.150 45.100 -0.171 0.000 0.650 111 G HN 0.402 nan 8.290 nan 0.000 0.529 112 S N -0.254 115.290 115.700 -0.259 0.000 2.528 112 S HA 0.545 5.015 4.470 -0.000 0.000 0.277 112 S C 0.415 174.797 174.600 -0.364 0.000 1.297 112 S CA -0.103 57.926 58.200 -0.284 0.000 1.052 112 S CB 2.007 65.054 63.200 -0.256 0.000 0.917 112 S HN 0.780 nan 8.310 nan 0.000 0.492 113 V N 4.382 123.953 119.914 -0.573 0.000 2.540 113 V HA 0.559 4.679 4.120 -0.000 0.000 0.302 113 V C -0.329 175.325 176.094 -0.732 0.000 1.035 113 V CA -0.764 61.078 62.300 -0.764 0.000 0.873 113 V CB 1.515 32.597 31.823 -1.235 0.000 0.992 113 V HN 0.896 nan 8.190 nan 0.000 0.428 114 M N 6.064 125.400 119.600 -0.440 0.000 2.190 114 M HA 0.724 5.204 4.480 -0.000 0.000 0.312 114 M C -2.004 174.251 176.300 -0.075 0.000 0.990 114 M CA -0.296 54.858 55.300 -0.243 0.000 0.927 114 M CB 1.549 34.057 32.600 -0.154 0.000 1.571 114 M HN 0.583 nan 8.290 nan 0.000 0.427 115 F N 6.783 126.633 119.950 -0.166 0.000 2.539 115 F HA 0.696 5.223 4.527 -0.000 0.000 0.318 115 F C -1.730 174.063 175.800 -0.011 0.000 1.135 115 F CA -1.352 56.622 58.000 -0.043 0.000 0.915 115 F CB 1.406 40.473 39.000 0.113 0.000 1.176 115 F HN 0.567 nan 8.300 nan 0.000 0.440 116 I N 8.160 128.507 120.570 -0.373 0.000 2.750 116 I HA 0.252 4.422 4.170 -0.000 0.000 0.279 116 I C -2.422 173.362 176.117 -0.555 0.000 1.206 116 I CA -1.702 59.359 61.300 -0.399 0.000 1.101 116 I CB 0.991 38.858 38.000 -0.221 0.000 1.431 116 I HN 0.326 nan 8.210 nan 0.000 0.551 117 P HA 0.126 nan 4.420 nan 0.000 0.266 117 P C -0.080 177.076 177.300 -0.240 0.000 1.215 117 P CA 0.025 62.819 63.100 -0.509 0.000 0.763 117 P CB 1.076 32.478 31.700 -0.497 0.000 0.806 118 A N 4.798 127.489 122.820 -0.216 0.000 2.409 118 A HA 0.314 4.634 4.320 -0.000 0.000 0.262 118 A C 0.184 177.687 177.584 -0.136 0.000 1.113 118 A CA -0.122 51.863 52.037 -0.086 0.000 0.790 118 A CB 0.088 19.035 19.000 -0.088 0.000 1.046 118 A HN 0.591 nan 8.150 nan 0.000 0.496 119 Q N 1.140 120.783 119.800 -0.262 0.000 2.359 119 Q HA 0.464 4.804 4.340 -0.000 0.000 0.274 119 Q C -0.856 174.897 176.000 -0.411 0.000 1.074 119 Q CA -0.748 54.846 55.803 -0.349 0.000 0.810 119 Q CB 2.889 31.363 28.738 -0.439 0.000 1.342 119 Q HN 0.784 nan 8.270 nan 0.000 0.427 120 R N 1.949 122.324 120.500 -0.207 0.000 2.338 120 R HA 0.541 4.881 4.340 -0.000 0.000 0.317 120 R C -1.590 174.687 176.300 -0.039 0.000 0.968 120 R CA -0.627 55.398 56.100 -0.124 0.000 0.849 120 R CB 0.855 31.121 30.300 -0.057 0.000 1.128 120 R HN 0.546 nan 8.270 nan 0.000 0.448 121 L N 2.879 124.135 121.223 0.054 0.000 2.356 121 L HA 0.432 4.772 4.340 -0.000 0.000 0.277 121 L C -1.153 175.846 176.870 0.214 0.000 0.996 121 L CA -0.002 54.942 54.840 0.173 0.000 0.822 121 L CB 2.303 44.566 42.059 0.341 0.000 1.256 121 L HN 0.514 nan 8.230 nan 0.000 0.413 122 S N 5.529 121.327 115.700 0.163 0.000 2.475 122 S HA 0.724 5.193 4.470 -0.000 0.000 0.281 122 S C -0.706 174.023 174.600 0.214 0.000 1.198 122 S CA -0.312 57.976 58.200 0.147 0.000 1.063 122 S CB 0.284 63.518 63.200 0.056 0.000 0.972 122 S HN 0.511 nan 8.310 nan 0.000 0.486 123 F N 0.039 119.993 119.950 0.006 0.000 2.643 123 F HA 0.664 5.191 4.527 -0.000 0.000 0.314 123 F C -0.706 175.094 175.800 -0.001 0.000 1.096 123 F CA -1.644 56.352 58.000 -0.006 0.000 0.953 123 F CB 1.034 40.020 39.000 -0.025 0.000 1.345 123 F HN 0.261 nan 8.300 nan 0.000 0.468 124 M N 3.147 122.713 119.600 -0.056 0.000 2.427 124 M HA 0.269 4.749 4.480 -0.000 0.000 0.345 124 M C -0.917 175.246 176.300 -0.229 0.000 1.653 124 M CA 0.400 55.632 55.300 -0.114 0.000 1.138 124 M CB 0.053 32.670 32.600 0.029 0.000 1.995 124 M HN 0.693 nan 8.290 nan 0.000 0.459 125 c N 4.463 122.882 118.600 -0.301 0.000 2.928 125 c HA 0.228 4.798 4.570 -0.000 0.000 0.396 125 c C -1.003 172.999 174.090 -0.147 0.000 1.052 125 c CA -1.081 55.087 56.329 -0.268 0.000 1.251 125 c CB 0.789 42.945 42.510 -0.589 0.000 1.684 125 c HN 0.830 nan 8.230 nan 0.000 0.501 126 D N 7.071 127.428 120.400 -0.073 0.000 2.338 126 D HA 0.301 4.940 4.640 -0.000 0.000 0.255 126 D C -1.310 174.957 176.300 -0.054 0.000 1.237 126 D CA -1.526 52.442 54.000 -0.054 0.000 0.883 126 D CB 1.487 42.265 40.800 -0.037 0.000 1.087 126 D HN 0.539 nan 8.370 nan 0.000 0.485 127 P HA 0.057 nan 4.420 nan 0.000 0.261 127 P C -0.085 177.169 177.300 -0.076 0.000 1.352 127 P CA -0.159 62.901 63.100 -0.066 0.000 0.891 127 P CB -0.302 31.389 31.700 -0.015 0.000 1.383 128 T N -2.293 112.227 114.554 -0.057 0.000 2.817 128 T HA 0.442 4.792 4.350 -0.000 0.000 0.295 128 T C 1.259 175.919 174.700 -0.067 0.000 0.958 128 T CA 0.584 62.657 62.100 -0.045 0.000 1.157 128 T CB 0.346 69.196 68.868 -0.030 0.000 0.898 128 T HN 0.253 nan 8.240 nan 0.000 0.536 129 G N 1.559 110.322 108.800 -0.062 0.000 2.231 129 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.206 129 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.206 129 G C 0.754 175.595 174.900 -0.099 0.000 0.996 129 G CA 0.099 45.153 45.100 -0.077 0.000 0.645 129 G HN 0.944 nan 8.290 nan 0.000 0.498 130 V N 2.299 122.149 119.914 -0.107 0.000 2.427 130 V HA -0.045 4.075 4.120 -0.000 0.000 0.248 130 V C 2.632 178.731 176.094 0.008 0.000 1.051 130 V CA 3.055 65.288 62.300 -0.111 0.000 1.048 130 V CB -0.216 31.565 31.823 -0.070 0.000 0.666 130 V HN 0.644 nan 8.190 nan 0.000 0.456 131 D N 0.357 120.773 120.400 0.027 0.000 2.264 131 D HA -0.071 4.569 4.640 -0.000 0.000 0.208 131 D C 1.388 177.695 176.300 0.012 0.000 0.966 131 D CA 0.974 54.995 54.000 0.035 0.000 0.864 131 D CB -0.497 40.321 40.800 0.031 0.000 0.933 131 D HN 0.621 nan 8.370 nan 0.000 0.499 132 S N -0.088 115.608 115.700 -0.008 0.000 2.617 132 S HA 0.053 4.523 4.470 -0.000 0.000 0.259 132 S C 1.142 175.735 174.600 -0.013 0.000 1.301 132 S CA -0.254 57.938 58.200 -0.014 0.000 0.984 132 S CB 1.890 65.075 63.200 -0.025 0.000 0.954 132 S HN 0.219 nan 8.310 nan 0.000 0.572 133 E N 0.436 120.629 120.200 -0.012 0.000 2.216 133 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 133 E C 1.795 178.385 176.600 -0.017 0.000 0.988 133 E CA 1.091 57.486 56.400 -0.009 0.000 0.834 133 E CB -0.181 29.515 29.700 -0.007 0.000 0.772 133 E HN 0.810 nan 8.360 nan 0.000 0.479 134 E N 0.569 120.754 120.200 -0.026 0.000 2.285 134 E HA 0.013 4.363 4.350 -0.000 0.000 0.194 134 E C 1.258 177.823 176.600 -0.058 0.000 0.997 134 E CA 0.735 57.115 56.400 -0.034 0.000 0.845 134 E CB -0.325 29.355 29.700 -0.033 0.000 0.782 134 E HN 0.260 nan 8.360 nan 0.000 0.491 135 G N 1.023 109.778 108.800 -0.075 0.000 2.641 135 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.254 135 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.254 135 G C 0.053 174.828 174.900 -0.208 0.000 1.315 135 G CA 0.871 45.884 45.100 -0.146 0.000 0.907 135 G HN 0.773 nan 8.290 nan 0.000 0.572 136 V N -4.057 115.625 119.914 -0.388 0.000 3.001 136 V HA 0.937 5.057 4.120 -0.000 0.000 0.314 136 V C 0.122 176.020 176.094 -0.326 0.000 1.099 136 V CA -0.105 61.968 62.300 -0.378 0.000 0.989 136 V CB 1.910 33.435 31.823 -0.496 0.000 1.040 136 V HN 1.353 nan 8.190 nan 0.000 0.434 137 T N 1.846 116.318 114.554 -0.138 0.000 2.792 137 T HA 0.641 4.991 4.350 -0.000 0.000 0.280 137 T C -0.597 174.143 174.700 0.066 0.000 0.990 137 T CA -0.180 61.916 62.100 -0.006 0.000 0.960 137 T CB 1.040 69.913 68.868 0.008 0.000 0.939 137 T HN 0.984 nan 8.240 nan 0.000 0.439 138 c N 2.337 121.058 118.600 0.201 0.000 2.848 138 c HA 1.014 5.583 4.570 -0.000 0.000 0.317 138 c C -0.165 174.078 174.090 0.255 0.000 1.260 138 c CA -0.482 56.008 56.329 0.268 0.000 1.656 138 c CB 1.345 44.102 42.510 0.412 0.000 2.174 138 c HN 1.074 nan 8.230 nan 0.000 0.479 139 A N 0.725 123.707 122.820 0.270 0.000 2.547 139 A HA 0.819 5.139 4.320 -0.000 0.000 0.297 139 A C -1.620 176.011 177.584 0.078 0.000 1.056 139 A CA -0.411 51.693 52.037 0.111 0.000 0.688 139 A CB 1.552 20.596 19.000 0.072 0.000 1.282 139 A HN 1.370 nan 8.150 nan 0.000 0.400 140 V N 2.189 122.024 119.914 -0.132 0.000 2.668 140 V HA 0.535 4.655 4.120 -0.000 0.000 0.304 140 V C -0.889 175.089 176.094 -0.193 0.000 1.071 140 V CA -0.675 61.488 62.300 -0.228 0.000 0.894 140 V CB 1.803 33.261 31.823 -0.607 0.000 1.008 140 V HN 0.912 nan 8.190 nan 0.000 0.425 141 K N 5.618 125.936 120.400 -0.136 0.000 2.174 141 K HA 0.573 4.893 4.320 -0.000 0.000 0.275 141 K C -1.334 175.028 176.600 -0.398 0.000 1.015 141 K CA -0.001 56.248 56.287 -0.063 0.000 0.933 141 K CB 1.230 33.820 32.500 0.150 0.000 1.025 141 K HN 0.565 nan 8.250 nan 0.000 0.463 142 F N 0.346 120.136 119.950 -0.266 0.000 2.508 142 F HA 0.615 5.142 4.527 -0.000 0.000 0.325 142 F C 0.768 176.325 175.800 -0.406 0.000 1.090 142 F CA -0.270 57.521 58.000 -0.348 0.000 0.945 142 F CB 2.450 41.435 39.000 -0.024 0.000 1.156 142 F HN 0.650 nan 8.300 nan 0.000 0.463 143 G N 0.349 108.922 108.800 -0.379 0.000 2.488 143 G HA2 0.370 4.330 3.960 -0.000 0.000 0.301 143 G HA3 0.370 4.330 3.960 -0.000 0.000 0.301 143 G C -1.575 173.461 174.900 0.227 0.000 1.339 143 G CA -0.844 44.267 45.100 0.018 0.000 0.803 143 G HN 0.614 nan 8.290 nan 0.000 0.482 144 S N -0.795 115.113 115.700 0.347 0.000 2.572 144 S HA 0.144 4.614 4.470 -0.000 0.000 0.279 144 S C 0.907 175.818 174.600 0.518 0.000 1.341 144 S CA -0.022 58.419 58.200 0.401 0.000 1.043 144 S CB 0.376 63.821 63.200 0.408 0.000 0.887 144 S HN 0.567 nan 8.310 nan 0.000 0.516 145 W N 3.655 125.100 121.300 0.242 0.000 2.523 145 W HA 0.041 4.701 4.660 0.000 0.000 0.278 145 W C 1.307 177.871 176.519 0.076 0.000 1.236 145 W CA 1.252 58.703 57.345 0.177 0.000 1.306 145 W CB 0.169 29.698 29.460 0.115 0.000 1.101 145 W HN 0.720 nan 8.180 nan 0.000 0.577 146 V N -3.539 116.430 119.914 0.093 0.000 3.502 146 V HA 0.275 4.395 4.120 -0.000 0.000 0.288 146 V C -0.652 175.332 176.094 -0.184 0.000 1.461 146 V CA -0.162 62.055 62.300 -0.138 0.000 1.029 146 V CB -0.751 30.937 31.823 -0.226 0.000 0.843 146 V HN -0.067 nan 8.190 nan 0.000 0.438 147 Y N 2.566 122.956 120.300 0.150 0.000 2.341 147 Y HA 0.718 5.268 4.550 -0.000 0.000 0.337 147 Y C 1.098 177.058 175.900 0.099 0.000 1.014 147 Y CA -0.148 58.028 58.100 0.126 0.000 1.111 147 Y CB 1.666 40.211 38.460 0.141 0.000 1.194 147 Y HN 0.300 nan 8.280 nan 0.000 0.462 148 S N 1.052 116.864 115.700 0.187 0.000 2.617 148 S HA 0.195 4.665 4.470 -0.000 0.000 0.259 148 S C 1.542 176.082 174.600 -0.099 0.000 1.301 148 S CA -0.161 57.966 58.200 -0.122 0.000 0.984 148 S CB 0.871 63.846 63.200 -0.374 0.000 0.954 148 S HN 0.948 nan 8.310 nan 0.000 0.572 149 G N -0.137 108.477 108.800 -0.309 0.000 2.498 149 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.219 149 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.219 149 G C 0.752 175.676 174.900 0.040 0.000 1.119 149 G CA 0.208 45.215 45.100 -0.155 0.000 0.766 149 G HN 0.633 nan 8.290 nan 0.000 0.552 150 F N 0.747 120.633 119.950 -0.108 0.000 2.661 150 F HA 0.204 4.731 4.527 -0.000 0.000 0.298 150 F C 2.304 178.088 175.800 -0.026 0.000 1.137 150 F CA 0.144 58.111 58.000 -0.054 0.000 1.454 150 F CB 0.051 39.022 39.000 -0.048 0.000 1.103 150 F HN 0.317 nan 8.300 nan 0.000 0.577 151 E N -0.722 119.577 120.200 0.165 0.000 2.288 151 E HA 0.241 4.591 4.350 -0.000 0.000 0.200 151 E C 0.264 176.848 176.600 -0.026 0.000 0.880 151 E CA 0.309 56.756 56.400 0.078 0.000 0.971 151 E CB 0.801 30.621 29.700 0.200 0.000 0.954 151 E HN 0.071 nan 8.360 nan 0.000 0.489 152 I N 2.408 122.994 120.570 0.027 0.000 2.420 152 I HA 0.181 4.351 4.170 -0.000 0.000 0.282 152 I C -1.025 175.131 176.117 0.065 0.000 1.019 152 I CA -0.771 60.546 61.300 0.029 0.000 1.130 152 I CB 1.402 39.440 38.000 0.064 0.000 1.262 152 I HN -0.023 nan 8.210 nan 0.000 0.454 153 D N 7.230 127.666 120.400 0.060 0.000 2.312 153 D HA 0.339 4.979 4.640 -0.000 0.000 0.252 153 D C -0.726 175.615 176.300 0.068 0.000 1.150 153 D CA 0.157 54.193 54.000 0.060 0.000 0.870 153 D CB 1.054 41.890 40.800 0.060 0.000 1.153 153 D HN 0.335 nan 8.370 nan 0.000 0.457 154 L N 3.998 125.261 121.223 0.067 0.000 2.309 154 L HA 0.466 4.806 4.340 -0.000 0.000 0.282 154 L C 0.263 177.167 176.870 0.057 0.000 1.036 154 L CA -0.663 54.220 54.840 0.072 0.000 0.806 154 L CB 1.231 43.341 42.059 0.085 0.000 1.220 154 L HN 0.538 nan 8.230 nan 0.000 0.429 155 K N 0.984 121.414 120.400 0.049 0.000 2.495 155 K HA 0.758 5.078 4.320 -0.000 0.000 0.268 155 K C -1.060 175.553 176.600 0.021 0.000 1.008 155 K CA -0.770 55.539 56.287 0.037 0.000 0.882 155 K CB 2.183 34.704 32.500 0.035 0.000 1.443 155 K HN 0.475 nan 8.250 nan 0.000 0.447 156 T N -2.029 112.535 114.554 0.017 0.000 2.907 156 T HA 0.335 4.685 4.350 -0.000 0.000 0.292 156 T C -0.335 174.367 174.700 0.004 0.000 1.043 156 T CA -0.735 61.367 62.100 0.003 0.000 1.003 156 T CB 1.543 70.420 68.868 0.016 0.000 1.084 156 T HN 0.520 nan 8.240 nan 0.000 0.483 157 D N 0.474 120.871 120.400 -0.005 0.000 2.348 157 D HA 0.175 4.815 4.640 -0.000 0.000 0.211 157 D C 0.598 176.899 176.300 0.002 0.000 0.998 157 D CA 0.888 54.886 54.000 -0.002 0.000 0.873 157 D CB 0.648 41.443 40.800 -0.009 0.000 0.925 157 D HN 0.751 nan 8.370 nan 0.000 0.524 158 T N -1.062 113.495 114.554 0.005 0.000 2.942 158 T HA 0.149 4.499 4.350 -0.000 0.000 0.327 158 T C -0.964 173.745 174.700 0.016 0.000 1.360 158 T CA -0.665 61.441 62.100 0.009 0.000 1.055 158 T CB 1.499 70.371 68.868 0.007 0.000 1.261 158 T HN -0.395 nan 8.240 nan 0.000 0.485 159 D N 1.587 121.997 120.400 0.017 0.000 2.340 159 D HA 0.145 4.785 4.640 -0.000 0.000 0.220 159 D C 0.397 176.708 176.300 0.018 0.000 1.039 159 D CA 0.448 54.461 54.000 0.021 0.000 0.866 159 D CB 0.401 41.212 40.800 0.019 0.000 0.913 159 D HN 0.428 nan 8.370 nan 0.000 0.523 160 Q N 0.797 120.606 119.800 0.015 0.000 2.303 160 Q HA 0.262 4.602 4.340 -0.000 0.000 0.257 160 Q C -0.803 175.208 176.000 0.018 0.000 0.941 160 Q CA -0.508 55.302 55.803 0.011 0.000 0.931 160 Q CB 1.250 29.993 28.738 0.008 0.000 1.215 160 Q HN -0.194 nan 8.270 nan 0.000 0.437 161 V N 4.132 124.054 119.914 0.015 0.000 2.655 161 V HA -0.001 4.119 4.120 -0.000 0.000 0.300 161 V C 0.238 176.344 176.094 0.020 0.000 1.044 161 V CA -0.095 62.221 62.300 0.025 0.000 1.095 161 V CB 0.899 32.720 31.823 -0.003 0.000 0.952 161 V HN 0.817 nan 8.190 nan 0.000 0.485 162 D N 4.540 124.960 120.400 0.033 0.000 2.342 162 D HA 0.128 4.768 4.640 -0.000 0.000 0.260 162 D C 0.461 176.782 176.300 0.035 0.000 1.278 162 D CA 0.285 54.302 54.000 0.029 0.000 0.910 162 D CB 0.557 41.375 40.800 0.030 0.000 1.079 162 D HN 0.472 nan 8.370 nan 0.000 0.496 163 L N 2.794 124.037 121.223 0.033 0.000 2.857 163 L HA 0.056 4.396 4.340 -0.000 0.000 0.249 163 L C 2.125 179.044 176.870 0.081 0.000 1.172 163 L CA -0.120 54.755 54.840 0.059 0.000 0.980 163 L CB 0.032 42.092 42.059 0.001 0.000 1.299 163 L HN 0.322 nan 8.230 nan 0.000 0.535 164 S N -1.321 114.411 115.700 0.053 0.000 2.442 164 S HA -0.121 4.349 4.470 -0.000 0.000 0.236 164 S C 1.550 176.184 174.600 0.057 0.000 1.007 164 S CA 1.333 59.563 58.200 0.050 0.000 0.965 164 S CB -0.174 63.047 63.200 0.036 0.000 0.773 164 S HN 0.357 nan 8.310 nan 0.000 0.504 165 S N -0.131 115.598 115.700 0.050 0.000 2.568 165 S HA 0.303 4.773 4.470 -0.000 0.000 0.232 165 S C -0.158 174.471 174.600 0.049 0.000 0.975 165 S CA -0.726 57.489 58.200 0.025 0.000 0.949 165 S CB -0.316 62.848 63.200 -0.059 0.000 0.829 165 S HN 0.613 nan 8.310 nan 0.000 0.479 166 Y N 3.091 123.393 120.300 0.003 0.000 2.717 166 Y HA 0.055 4.605 4.550 -0.000 0.000 0.330 166 Y C 0.223 176.181 175.900 0.097 0.000 1.217 166 Y CA -0.882 57.239 58.100 0.035 0.000 1.506 166 Y CB 0.012 38.488 38.460 0.026 0.000 1.268 166 Y HN 0.304 nan 8.280 nan 0.000 0.561 167 Y N 6.371 126.291 120.300 -0.634 0.000 2.804 167 Y HA 0.131 4.681 4.550 0.000 0.000 0.338 167 Y C 0.945 176.729 175.900 -0.194 0.000 1.252 167 Y CA -0.308 57.569 58.100 -0.372 0.000 1.576 167 Y CB 0.397 38.617 38.460 -0.400 0.000 1.223 167 Y HN 0.778 nan 8.280 nan 0.000 0.536 168 A N 3.618 126.266 122.820 -0.286 0.000 2.067 168 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 168 A C 1.625 178.919 177.584 -0.484 0.000 1.158 168 A CA 1.481 53.365 52.037 -0.254 0.000 0.661 168 A CB -0.301 18.633 19.000 -0.110 0.000 0.801 168 A HN 0.628 nan 8.150 nan 0.000 0.452 169 S N -0.051 114.976 115.700 -1.120 0.000 2.562 169 S HA 0.239 4.709 4.470 -0.000 0.000 0.246 169 S C 0.445 174.588 174.600 -0.762 0.000 1.056 169 S CA -0.124 57.597 58.200 -0.798 0.000 1.042 169 S CB -0.045 62.860 63.200 -0.491 0.000 0.822 169 S HN 0.454 nan 8.310 nan 0.000 0.465 170 S N 1.927 117.222 115.700 -0.676 0.000 2.566 170 S HA 0.080 4.549 4.470 -0.000 0.000 0.280 170 S C 1.332 175.892 174.600 -0.067 0.000 1.343 170 S CA -0.195 57.955 58.200 -0.084 0.000 1.036 170 S CB 0.384 63.618 63.200 0.056 0.000 0.866 170 S HN 0.243 nan 8.310 nan 0.000 0.526 171 K N 2.261 122.604 120.400 -0.095 0.000 2.439 171 K HA -0.001 4.319 4.320 -0.000 0.000 0.197 171 K C -0.511 175.683 176.600 -0.676 0.000 1.041 171 K CA 0.918 56.955 56.287 -0.417 0.000 0.970 171 K CB -0.210 31.912 32.500 -0.631 0.000 0.773 171 K HN 0.628 nan 8.250 nan 0.000 0.479 172 Y N 1.492 121.897 120.300 0.175 0.000 2.350 172 Y HA 0.185 4.735 4.550 -0.000 0.000 0.338 172 Y C 0.128 176.175 175.900 0.245 0.000 0.961 172 Y CA -1.570 56.671 58.100 0.235 0.000 1.100 172 Y CB 1.234 39.854 38.460 0.267 0.000 1.179 172 Y HN -0.005 nan 8.280 nan 0.000 0.454 173 E N 2.710 123.076 120.200 0.276 0.000 2.277 173 E HA 0.522 4.871 4.350 -0.000 0.000 0.274 173 E C -0.914 175.743 176.600 0.094 0.000 1.022 173 E CA -0.814 55.677 56.400 0.152 0.000 0.853 173 E CB 1.469 31.220 29.700 0.085 0.000 1.086 173 E HN 0.332 nan 8.360 nan 0.000 0.397 174 I N 3.366 123.865 120.570 -0.119 0.000 2.342 174 I HA 0.009 4.179 4.170 -0.000 0.000 0.291 174 I C 0.681 176.771 176.117 -0.046 0.000 1.010 174 I CA -0.495 60.726 61.300 -0.132 0.000 1.308 174 I CB 0.874 38.645 38.000 -0.382 0.000 1.400 174 I HN 0.685 nan 8.210 nan 0.000 0.488 175 L N 4.621 125.854 121.223 0.016 0.000 2.127 175 L HA 0.053 4.392 4.340 -0.000 0.000 0.203 175 L C 0.983 177.849 176.870 -0.007 0.000 1.080 175 L CA 1.083 55.927 54.840 0.007 0.000 0.768 175 L CB -0.519 41.549 42.059 0.016 0.000 0.924 175 L HN 0.835 nan 8.230 nan 0.000 0.444 176 S N -2.282 113.417 115.700 -0.001 0.000 2.587 176 S HA 0.852 5.322 4.470 -0.000 0.000 0.269 176 S C -1.054 173.537 174.600 -0.014 0.000 1.154 176 S CA -0.388 57.805 58.200 -0.012 0.000 0.824 176 S CB 2.026 65.224 63.200 -0.002 0.000 1.118 176 S HN 0.254 nan 8.310 nan 0.000 0.462 177 A N 1.209 124.013 122.820 -0.027 0.000 2.480 177 A HA 0.807 5.127 4.320 -0.000 0.000 0.289 177 A C -0.323 177.243 177.584 -0.030 0.000 1.044 177 A CA -0.199 51.816 52.037 -0.036 0.000 0.761 177 A CB 0.989 19.949 19.000 -0.067 0.000 1.289 177 A HN 1.811 nan 8.150 nan 0.000 0.401 178 T N -0.245 114.292 114.554 -0.028 0.000 2.924 178 T HA 0.774 5.124 4.350 -0.000 0.000 0.291 178 T C -0.731 173.956 174.700 -0.022 0.000 1.045 178 T CA -0.608 61.484 62.100 -0.014 0.000 1.015 178 T CB 1.708 70.575 68.868 -0.001 0.000 1.103 178 T HN 1.062 nan 8.240 nan 0.000 0.496 179 Q N 0.816 120.622 119.800 0.011 0.000 2.337 179 Q HA 0.563 4.903 4.340 -0.000 0.000 0.260 179 Q C -1.534 174.496 176.000 0.050 0.000 0.982 179 Q CA -0.862 54.965 55.803 0.041 0.000 0.734 179 Q CB 1.494 30.306 28.738 0.124 0.000 1.272 179 Q HN 0.649 nan 8.270 nan 0.000 0.461 180 T N 1.761 116.345 114.554 0.049 0.000 2.848 180 T HA 0.392 4.742 4.350 -0.000 0.000 0.285 180 T C -0.581 174.154 174.700 0.058 0.000 0.995 180 T CA -0.776 61.352 62.100 0.046 0.000 0.970 180 T CB 1.717 70.606 68.868 0.035 0.000 0.976 180 T HN 0.559 nan 8.240 nan 0.000 0.441 181 R N 2.590 123.122 120.500 0.053 0.000 2.421 181 R HA 0.160 4.500 4.340 -0.000 0.000 0.305 181 R C -0.418 175.913 176.300 0.051 0.000 1.039 181 R CA 0.114 56.248 56.100 0.056 0.000 1.003 181 R CB 0.300 30.628 30.300 0.047 0.000 0.959 181 R HN 0.617 nan 8.270 nan 0.000 0.427 182 Q N 2.831 122.666 119.800 0.058 0.000 2.312 182 Q HA 0.395 4.735 4.340 -0.000 0.000 0.263 182 Q C -1.170 174.848 176.000 0.030 0.000 0.995 182 Q CA -0.979 54.853 55.803 0.047 0.000 0.853 182 Q CB 2.898 31.671 28.738 0.059 0.000 1.300 182 Q HN 0.364 nan 8.270 nan 0.000 0.448 183 V N 2.597 122.515 119.914 0.006 0.000 2.409 183 V HA 0.290 4.410 4.120 -0.000 0.000 0.291 183 V C -0.567 175.471 176.094 -0.093 0.000 1.020 183 V CA -0.754 61.512 62.300 -0.056 0.000 0.848 183 V CB 1.529 33.333 31.823 -0.031 0.000 0.990 183 V HN 0.737 nan 8.190 nan 0.000 0.430 184 Q N 3.617 123.297 119.800 -0.199 0.000 2.282 184 Q HA 0.519 4.859 4.340 -0.000 0.000 0.260 184 Q C -0.852 174.826 176.000 -0.537 0.000 0.964 184 Q CA -0.535 55.095 55.803 -0.288 0.000 0.880 184 Q CB 1.745 30.274 28.738 -0.348 0.000 1.286 184 Q HN 0.735 nan 8.270 nan 0.000 0.445 185 H N 1.207 120.085 119.070 -0.321 0.000 2.616 185 H HA 0.361 4.917 4.556 -0.000 0.000 0.353 185 H C -1.150 173.913 175.328 -0.442 0.000 1.170 185 H CA -0.516 55.349 56.048 -0.306 0.000 1.212 185 H CB 1.249 30.933 29.762 -0.130 0.000 1.653 185 H HN 0.547 nan 8.280 nan 0.000 0.537 186 Y N 0.126 120.526 120.300 0.167 0.000 2.350 186 Y HA 0.028 4.578 4.550 -0.000 0.000 0.338 186 Y C 1.670 177.614 175.900 0.074 0.000 0.961 186 Y CA -0.830 57.313 58.100 0.071 0.000 1.100 186 Y CB 1.767 40.226 38.460 -0.001 0.000 1.179 186 Y HN 0.702 nan 8.280 nan 0.000 0.454 187 S N 0.002 115.829 115.700 0.211 0.000 2.434 187 S HA -0.393 4.077 4.470 -0.000 0.000 0.250 187 S C 1.973 176.640 174.600 0.113 0.000 1.102 187 S CA 2.153 60.426 58.200 0.123 0.000 1.104 187 S CB -1.350 61.905 63.200 0.091 0.000 0.957 187 S HN 0.948 nan 8.310 nan 0.000 0.456 188 C N 1.281 120.658 119.300 0.129 0.000 2.446 188 C HA 0.419 4.879 4.460 -0.000 0.000 0.279 188 C C 1.152 176.207 174.990 0.108 0.000 1.366 188 C CA -0.707 58.365 59.018 0.089 0.000 1.763 188 C CB -1.816 25.955 27.740 0.051 0.000 1.929 188 C HN 0.701 nan 8.230 nan 0.000 0.509 189 C N -0.172 119.223 119.300 0.158 0.000 2.898 189 C HA 0.557 5.017 4.460 -0.000 0.000 0.304 189 C C -1.546 173.528 174.990 0.139 0.000 1.237 189 C CA -0.616 58.496 59.018 0.158 0.000 1.529 189 C CB 1.380 29.251 27.740 0.219 0.000 2.021 189 C HN 0.237 nan 8.230 nan 0.000 0.474 190 P HA 0.006 nan 4.420 nan 0.000 0.230 190 P C 0.189 177.463 177.300 -0.045 0.000 1.168 190 P CA 0.819 63.987 63.100 0.113 0.000 0.793 190 P CB 0.072 31.893 31.700 0.202 0.000 0.851 191 E N 2.046 122.053 120.200 -0.321 0.000 2.338 191 E HA 0.172 4.522 4.350 -0.000 0.000 0.272 191 E C -2.502 173.608 176.600 -0.816 0.000 1.029 191 E CA -2.339 53.431 56.400 -1.050 0.000 0.872 191 E CB 0.192 29.256 29.700 -1.060 0.000 1.015 191 E HN 0.113 nan 8.360 nan 0.000 0.417 192 P HA 0.153 nan 4.420 nan 0.000 0.277 192 P C -1.279 175.494 177.300 -0.878 0.000 1.240 192 P CA -0.271 62.312 63.100 -0.861 0.000 0.798 192 P CB 0.179 31.520 31.700 -0.599 0.000 0.979 193 Y N 1.455 121.506 120.300 -0.415 0.000 2.345 193 Y HA 0.442 4.992 4.550 -0.000 0.000 0.331 193 Y C 0.474 176.287 175.900 -0.145 0.000 0.959 193 Y CA -0.493 57.477 58.100 -0.217 0.000 1.204 193 Y CB 0.890 39.240 38.460 -0.183 0.000 1.135 193 Y HN 0.132 nan 8.280 nan 0.000 0.477 194 I N 4.044 124.634 120.570 0.032 0.000 2.412 194 I HA 0.400 4.570 4.170 -0.000 0.000 0.296 194 I C -0.632 175.576 176.117 0.152 0.000 0.987 194 I CA -0.450 60.883 61.300 0.055 0.000 1.180 194 I CB 1.535 39.550 38.000 0.025 0.000 1.340 194 I HN 0.620 nan 8.210 nan 0.000 0.455 195 D N 4.008 124.497 120.400 0.148 0.000 2.592 195 D HA 0.597 5.237 4.640 -0.000 0.000 0.263 195 D C -1.334 175.045 176.300 0.132 0.000 1.132 195 D CA -0.670 53.435 54.000 0.174 0.000 0.996 195 D CB 1.799 42.756 40.800 0.262 0.000 1.442 195 D HN 0.130 nan 8.370 nan 0.000 0.486 196 V N 1.285 121.290 119.914 0.151 0.000 2.350 196 V HA 0.382 4.502 4.120 -0.000 0.000 0.285 196 V C -0.467 175.730 176.094 0.172 0.000 1.014 196 V CA -0.871 61.522 62.300 0.155 0.000 0.831 196 V CB 0.746 32.674 31.823 0.175 0.000 1.000 196 V HN 0.592 nan 8.190 nan 0.000 0.433 197 N N 4.123 122.888 118.700 0.108 0.000 2.408 197 N HA 0.310 5.050 4.740 -0.000 0.000 0.257 197 N C -0.825 174.693 175.510 0.014 0.000 1.064 197 N CA -0.288 52.803 53.050 0.069 0.000 0.952 197 N CB 1.217 39.736 38.487 0.054 0.000 1.093 197 N HN 0.616 nan 8.380 nan 0.000 0.490 198 L N 5.148 126.339 121.223 -0.053 0.000 2.262 198 L HA 0.512 4.852 4.340 -0.000 0.000 0.288 198 L C -1.276 175.507 176.870 -0.144 0.000 1.035 198 L CA -0.483 54.234 54.840 -0.205 0.000 0.820 198 L CB 0.901 42.641 42.059 -0.532 0.000 1.204 198 L HN 0.241 nan 8.230 nan 0.000 0.424 199 V N 6.107 125.971 119.914 -0.082 0.000 2.384 199 V HA 0.534 4.654 4.120 -0.000 0.000 0.287 199 V C -0.485 175.605 176.094 -0.007 0.000 1.020 199 V CA -0.558 61.730 62.300 -0.019 0.000 0.850 199 V CB 1.826 33.653 31.823 0.006 0.000 0.987 199 V HN 0.514 nan 8.190 nan 0.000 0.436 200 V N 5.039 124.985 119.914 0.054 0.000 2.444 200 V HA 0.479 4.599 4.120 -0.000 0.000 0.294 200 V C -0.170 176.063 176.094 0.233 0.000 1.022 200 V CA -0.963 61.399 62.300 0.105 0.000 0.850 200 V CB 1.793 33.663 31.823 0.078 0.000 0.992 200 V HN 0.839 nan 8.190 nan 0.000 0.426 201 K N 5.488 125.987 120.400 0.164 0.000 2.213 201 K HA 0.749 5.069 4.320 -0.000 0.000 0.270 201 K C -1.182 175.538 176.600 0.200 0.000 1.002 201 K CA -0.396 55.966 56.287 0.125 0.000 0.868 201 K CB 1.067 33.587 32.500 0.032 0.000 1.093 201 K HN 0.640 nan 8.250 nan 0.000 0.454 202 F N 1.279 121.230 119.950 0.001 0.000 2.686 202 F HA 0.620 5.147 4.527 0.000 0.000 0.311 202 F C -1.335 174.500 175.800 0.059 0.000 1.128 202 F CA -1.208 56.805 58.000 0.021 0.000 0.946 202 F CB 1.095 40.113 39.000 0.029 0.000 1.336 202 F HN 0.553 nan 8.300 nan 0.000 0.457 203 R N 0.058 120.678 120.500 0.200 0.000 2.752 203 R HA 0.492 4.832 4.340 -0.000 0.000 0.271 203 R C -1.588 174.908 176.300 0.328 0.000 1.026 203 R CA -1.059 55.121 56.100 0.133 0.000 0.901 203 R CB 1.570 31.894 30.300 0.040 0.000 1.243 203 R HN 0.778 nan 8.270 nan 0.000 0.463 204 E N 1.927 122.278 120.200 0.251 0.000 2.442 204 E HA -0.016 4.334 4.350 -0.000 0.000 0.262 204 E C -0.201 176.423 176.600 0.040 0.000 1.004 204 E CA 0.357 56.830 56.400 0.121 0.000 0.928 204 E CB 0.430 30.163 29.700 0.056 0.000 0.937 204 E HN 0.539 nan 8.360 nan 0.000 0.446 205 R N 0.000 120.474 120.500 -0.044 0.000 2.786 205 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 205 R CA 0.000 56.074 56.100 -0.043 0.000 0.921 205 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535