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_D 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 0.000 175.975 176.000 -0.041 0.000 1.003 1 Q CA 0.000 55.786 55.803 -0.028 0.000 1.022 1 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 2 A N 1.217 124.018 122.820 -0.032 0.000 1.881 2 A HA -0.284 4.038 4.320 0.003 0.000 0.219 2 A C 1.282 178.842 177.584 -0.041 0.000 1.215 2 A CA 2.640 54.657 52.037 -0.034 0.000 0.648 2 A CB -0.805 18.180 19.000 -0.024 0.000 0.832 2 A HN 0.640 nan 8.150 nan 0.000 0.455 3 N N -0.557 118.125 118.700 -0.031 0.000 2.223 3 N HA -0.114 4.628 4.740 0.003 0.000 0.185 3 N C 1.541 177.008 175.510 -0.070 0.000 1.016 3 N CA 1.466 54.509 53.050 -0.012 0.000 0.863 3 N CB -0.493 38.002 38.487 0.013 0.000 0.983 3 N HN 0.464 nan 8.380 nan 0.000 0.429 4 L N 0.748 121.895 121.223 -0.127 0.000 2.109 4 L HA 0.109 4.451 4.340 0.003 0.000 0.207 4 L C 2.057 178.750 176.870 -0.295 0.000 1.086 4 L CA 1.198 55.884 54.840 -0.257 0.000 0.760 4 L CB -0.433 41.510 42.059 -0.193 0.000 0.910 4 L HN 0.045 nan 8.230 nan 0.000 0.437 5 M N -1.078 118.417 119.600 -0.175 0.000 2.159 5 M HA -0.209 4.273 4.480 0.003 0.000 0.263 5 M C 2.462 178.669 176.300 -0.156 0.000 1.063 5 M CA 1.579 56.790 55.300 -0.149 0.000 1.110 5 M CB -0.330 32.221 32.600 -0.082 0.000 1.374 5 M HN 0.208 nan 8.290 nan 0.000 0.411 6 R N 0.337 120.768 120.500 -0.115 0.000 2.075 6 R HA -0.160 4.182 4.340 0.003 0.000 0.232 6 R C 2.147 178.379 176.300 -0.113 0.000 1.126 6 R CA 1.290 57.362 56.100 -0.047 0.000 0.963 6 R CB -0.300 30.029 30.300 0.049 0.000 0.858 6 R HN 0.234 nan 8.270 nan 0.000 0.435 7 L N 1.383 122.409 121.223 -0.328 0.000 2.027 7 L HA -0.145 4.197 4.340 0.003 0.000 0.206 7 L C 1.711 178.078 176.870 -0.839 0.000 1.074 7 L CA 1.880 56.195 54.840 -0.875 0.000 0.745 7 L CB -0.299 40.998 42.059 -1.270 0.000 0.898 7 L HN -0.002 nan 8.230 nan 0.000 0.433 8 K N -0.963 118.974 120.400 -0.772 0.000 2.097 8 K HA -0.166 4.156 4.320 0.003 0.000 0.206 8 K C 2.348 178.693 176.600 -0.425 0.000 1.049 8 K CA 1.495 57.349 56.287 -0.723 0.000 0.933 8 K CB -0.356 31.890 32.500 -0.424 0.000 0.717 8 K HN 0.436 nan 8.250 nan 0.000 0.442 9 S N 1.240 116.791 115.700 -0.247 0.000 2.355 9 S HA -0.165 4.306 4.470 0.003 0.000 0.222 9 S C 1.461 175.992 174.600 -0.116 0.000 1.031 9 S CA 1.581 59.714 58.200 -0.111 0.000 0.993 9 S CB -0.207 62.955 63.200 -0.064 0.000 0.859 9 S HN 0.180 nan 8.310 nan 0.000 0.453 10 D N 1.331 121.634 120.400 -0.162 0.000 2.117 10 D HA -0.037 4.605 4.640 0.003 0.000 0.197 10 D C 1.975 178.183 176.300 -0.153 0.000 0.987 10 D CA 0.974 54.912 54.000 -0.104 0.000 0.829 10 D CB -0.444 40.339 40.800 -0.028 0.000 0.961 10 D HN 0.387 nan 8.370 nan 0.000 0.460 11 L N -0.728 120.275 121.223 -0.366 0.000 2.093 11 L HA -0.129 4.213 4.340 0.003 0.000 0.208 11 L C 1.779 178.541 176.870 -0.180 0.000 1.085 11 L CA 0.878 55.470 54.840 -0.413 0.000 0.755 11 L CB -0.110 41.435 42.059 -0.857 0.000 0.904 11 L HN 0.008 nan 8.230 nan 0.000 0.435 12 F N -1.543 118.407 119.950 -0.000 0.000 2.637 12 F HA 0.141 4.670 4.527 0.002 0.000 0.284 12 F C 1.403 177.219 175.800 0.026 0.000 1.105 12 F CA -0.185 57.832 58.000 0.029 0.000 1.356 12 F CB -0.273 38.738 39.000 0.020 0.000 1.096 12 F HN 0.005 nan 8.300 nan 0.000 0.616 13 N N 0.283 119.087 118.700 0.174 0.000 2.321 13 N HA 0.188 4.930 4.740 0.003 0.000 0.242 13 N C 1.164 176.718 175.510 0.074 0.000 1.141 13 N CA 0.110 53.226 53.050 0.110 0.000 0.864 13 N CB 0.354 38.887 38.487 0.076 0.000 1.100 13 N HN 0.285 nan 8.380 nan 0.000 0.510 14 R N -0.824 119.723 120.500 0.078 0.000 2.350 14 R HA 0.271 4.613 4.340 0.003 0.000 0.199 14 R C 0.014 176.355 176.300 0.068 0.000 0.876 14 R CA 0.291 56.427 56.100 0.060 0.000 1.062 14 R CB 0.491 30.819 30.300 0.047 0.000 1.263 14 R HN -0.014 nan 8.270 nan 0.000 0.641 15 S N 1.239 116.992 115.700 0.089 0.000 2.689 15 S HA 0.552 5.024 4.470 0.003 0.000 0.306 15 S C -2.534 172.126 174.600 0.100 0.000 1.104 15 S CA -1.290 56.963 58.200 0.088 0.000 0.973 15 S CB 1.642 64.899 63.200 0.095 0.000 1.121 15 S HN -0.085 nan 8.310 nan 0.000 0.523 16 P HA 0.181 nan 4.420 nan 0.000 0.272 16 P C -0.325 177.050 177.300 0.126 0.000 1.240 16 P CA -0.555 62.599 63.100 0.091 0.000 0.791 16 P CB 0.336 32.076 31.700 0.066 0.000 0.978 17 M N 1.386 121.066 119.600 0.133 0.000 2.250 17 M HA 0.033 4.515 4.480 0.003 0.000 0.325 17 M C -0.172 176.245 176.300 0.195 0.000 1.084 17 M CA -0.330 55.081 55.300 0.186 0.000 1.161 17 M CB 0.049 32.754 32.600 0.174 0.000 1.481 17 M HN 0.338 nan 8.290 nan 0.000 0.449 18 Y N 6.832 127.196 120.300 0.107 0.000 2.865 18 Y HA 0.001 4.553 4.550 0.004 0.000 0.338 18 Y C -1.626 174.267 175.900 -0.012 0.000 1.269 18 Y CA -0.811 57.299 58.100 0.016 0.000 1.585 18 Y CB 0.141 38.594 38.460 -0.011 0.000 1.224 18 Y HN 0.440 nan 8.280 nan 0.000 0.554 19 P HA 0.184 nan 4.420 nan 0.000 0.245 19 P C 0.232 177.211 177.300 -0.534 0.000 1.212 19 P CA 1.182 64.073 63.100 -0.349 0.000 0.774 19 P CB 0.004 31.561 31.700 -0.239 0.000 0.999 20 G N 1.109 109.052 108.800 -1.427 0.000 2.663 20 G HA2 -0.087 3.875 3.960 0.003 0.000 0.686 20 G HA3 -0.087 3.875 3.960 0.003 0.000 0.686 20 G C -3.189 171.082 174.900 -1.048 0.000 1.288 20 G CA -0.770 43.520 45.100 -1.350 0.000 0.836 20 G HN 0.057 nan 8.290 nan 0.000 0.584 21 P HA 0.509 nan 4.420 nan 0.000 0.274 21 P C 0.250 177.448 177.300 -0.171 0.000 1.246 21 P CA 0.535 63.407 63.100 -0.379 0.000 0.795 21 P CB 1.359 32.821 31.700 -0.396 0.000 1.006 22 T N -3.122 111.389 114.554 -0.071 0.000 2.804 22 T HA 0.371 4.722 4.350 0.003 0.000 0.290 22 T C 1.105 175.819 174.700 0.023 0.000 1.099 22 T CA -0.789 61.321 62.100 0.017 0.000 1.011 22 T CB 1.269 70.136 68.868 -0.001 0.000 1.291 22 T HN 0.375 nan 8.240 nan 0.000 0.523 23 K N 0.065 120.487 120.400 0.036 0.000 2.209 23 K HA -0.072 4.250 4.320 0.003 0.000 0.204 23 K C 0.932 177.508 176.600 -0.039 0.000 1.048 23 K CA 1.604 57.892 56.287 0.002 0.000 0.940 23 K CB -0.258 32.211 32.500 -0.052 0.000 0.729 23 K HN 0.403 nan 8.250 nan 0.000 0.451 24 D N 0.896 121.278 120.400 -0.030 0.000 2.249 24 D HA -0.073 4.568 4.640 0.003 0.000 0.205 24 D C -0.055 176.234 176.300 -0.018 0.000 0.962 24 D CA 1.050 55.031 54.000 -0.031 0.000 0.860 24 D CB 0.073 40.857 40.800 -0.026 0.000 0.955 24 D HN 0.429 nan 8.370 nan 0.000 0.505 25 D N 0.703 121.096 120.400 -0.012 0.000 2.795 25 D HA 0.150 4.791 4.640 0.003 0.000 0.335 25 D C -2.517 173.778 176.300 -0.009 0.000 1.262 25 D CA -1.939 52.060 54.000 -0.002 0.000 0.885 25 D CB 0.988 41.798 40.800 0.016 0.000 1.047 25 D HN -0.099 nan 8.370 nan 0.000 0.500 26 P HA 0.212 nan 4.420 nan 0.000 0.274 26 P C -0.613 176.679 177.300 -0.012 0.000 1.256 26 P CA -0.496 62.600 63.100 -0.007 0.000 0.795 26 P CB 1.461 33.177 31.700 0.027 0.000 1.038 27 L N 0.018 121.228 121.223 -0.021 0.000 2.370 27 L HA 0.410 4.751 4.340 0.003 0.000 0.266 27 L C -0.138 176.760 176.870 0.046 0.000 1.002 27 L CA -0.514 54.327 54.840 0.001 0.000 0.818 27 L CB 2.439 44.467 42.059 -0.052 0.000 1.325 27 L HN 0.276 nan 8.230 nan 0.000 0.418 28 T N 2.098 116.701 114.554 0.081 0.000 2.758 28 T HA 0.417 4.768 4.350 0.003 0.000 0.285 28 T C -0.394 174.401 174.700 0.158 0.000 0.981 28 T CA -0.323 61.835 62.100 0.096 0.000 0.965 28 T CB 1.498 70.409 68.868 0.073 0.000 0.927 28 T HN 0.155 nan 8.240 nan 0.000 0.448 29 V N 4.443 124.450 119.914 0.155 0.000 2.350 29 V HA 0.334 4.456 4.120 0.003 0.000 0.276 29 V C 0.532 176.710 176.094 0.140 0.000 1.028 29 V CA -0.661 61.761 62.300 0.203 0.000 0.860 29 V CB 1.419 33.348 31.823 0.177 0.000 0.990 29 V HN 0.921 nan 8.190 nan 0.000 0.453 30 T N 6.856 121.492 114.554 0.137 0.000 2.771 30 T HA 0.574 4.925 4.350 0.003 0.000 0.291 30 T C -0.517 174.203 174.700 0.034 0.000 0.954 30 T CA -0.155 61.986 62.100 0.069 0.000 1.045 30 T CB 0.920 69.814 68.868 0.044 0.000 0.917 30 T HN 0.271 nan 8.240 nan 0.000 0.484 31 L N 3.228 124.438 121.223 -0.021 0.000 2.362 31 L HA 0.800 5.142 4.340 0.003 0.000 0.275 31 L C 0.148 176.901 176.870 -0.196 0.000 0.998 31 L CA -0.016 54.742 54.840 -0.137 0.000 0.820 31 L CB 1.725 43.717 42.059 -0.111 0.000 1.270 31 L HN 0.804 nan 8.230 nan 0.000 0.415 32 G N 2.636 111.227 108.800 -0.349 0.000 2.667 32 G HA2 0.635 4.597 3.960 0.003 0.000 0.298 32 G HA3 0.635 4.597 3.960 0.003 0.000 0.298 32 G C -1.820 172.742 174.900 -0.563 0.000 1.377 32 G CA -0.360 44.566 45.100 -0.291 0.000 0.964 32 G HN 0.232 nan 8.290 nan 0.000 0.493 33 F N 0.245 120.120 119.950 -0.126 0.000 2.495 33 F HA 0.558 5.086 4.527 0.003 0.000 0.327 33 F C 0.525 176.293 175.800 -0.053 0.000 1.103 33 F CA -0.618 57.300 58.000 -0.138 0.000 0.949 33 F CB 3.018 41.852 39.000 -0.277 0.000 1.142 33 F HN 0.213 nan 8.300 nan 0.000 0.457 34 T N 4.645 119.285 114.554 0.143 0.000 2.893 34 T HA 0.326 4.678 4.350 0.003 0.000 0.324 34 T C -0.855 173.892 174.700 0.079 0.000 1.082 34 T CA -0.380 61.764 62.100 0.073 0.000 0.983 34 T CB 0.437 69.317 68.868 0.020 0.000 1.005 34 T HN 0.326 nan 8.240 nan 0.000 0.475 35 L N 3.957 125.253 121.223 0.121 0.000 2.278 35 L HA 0.361 4.702 4.340 0.003 0.000 0.287 35 L C 1.138 178.122 176.870 0.191 0.000 1.072 35 L CA 0.485 55.438 54.840 0.188 0.000 0.819 35 L CB 0.765 42.931 42.059 0.179 0.000 1.176 35 L HN 0.610 nan 8.230 nan 0.000 0.435 36 Q N 1.815 121.640 119.800 0.042 0.000 2.349 36 Q HA 0.163 4.505 4.340 0.003 0.000 0.209 36 Q C -0.530 175.271 176.000 -0.332 0.000 0.920 36 Q CA 0.399 56.113 55.803 -0.148 0.000 0.901 36 Q CB 0.771 29.349 28.738 -0.266 0.000 1.021 36 Q HN 0.712 nan 8.270 nan 0.000 0.519 37 D N -1.029 119.287 120.400 -0.140 0.000 2.787 37 D HA 0.242 4.884 4.640 0.003 0.000 0.215 37 D C -1.529 174.846 176.300 0.125 0.000 1.246 37 D CA -0.352 53.548 54.000 -0.166 0.000 0.798 37 D CB 1.429 42.155 40.800 -0.123 0.000 1.649 37 D HN -0.036 nan 8.370 nan 0.000 0.507 38 I N 3.556 124.268 120.570 0.237 0.000 2.291 38 I HA 0.160 4.332 4.170 0.003 0.000 0.292 38 I C 1.423 177.661 176.117 0.203 0.000 1.064 38 I CA -0.529 60.840 61.300 0.116 0.000 1.269 38 I CB 1.402 39.341 38.000 -0.102 0.000 1.418 38 I HN 0.241 nan 8.210 nan 0.000 0.485 39 V N 4.971 124.954 119.914 0.116 0.000 2.500 39 V HA -0.005 4.117 4.120 0.003 0.000 0.243 39 V C 0.609 176.815 176.094 0.187 0.000 1.039 39 V CA 1.100 63.481 62.300 0.134 0.000 1.053 39 V CB -0.450 31.409 31.823 0.061 0.000 0.695 39 V HN 0.827 nan 8.190 nan 0.000 0.463 40 K N -0.424 120.041 120.400 0.109 0.000 2.542 40 K HA 0.605 4.927 4.320 0.003 0.000 0.259 40 K C -1.996 174.590 176.600 -0.022 0.000 0.932 40 K CA -0.485 55.864 56.287 0.104 0.000 0.820 40 K CB 2.679 35.221 32.500 0.069 0.000 1.345 40 K HN -0.138 nan 8.250 nan 0.000 0.432 41 V N 2.427 122.352 119.914 0.018 0.000 2.680 41 V HA 0.441 4.563 4.120 0.003 0.000 0.309 41 V C -1.332 174.770 176.094 0.013 0.000 1.052 41 V CA -0.608 61.669 62.300 -0.038 0.000 0.908 41 V CB 1.876 33.671 31.823 -0.047 0.000 1.001 41 V HN 0.874 nan 8.190 nan 0.000 0.431 42 D N 2.025 122.413 120.400 -0.021 0.000 2.440 42 D HA 0.242 4.883 4.640 0.003 0.000 0.252 42 D C 0.943 177.233 176.300 -0.017 0.000 1.180 42 D CA -0.124 53.871 54.000 -0.009 0.000 0.894 42 D CB 2.002 42.791 40.800 -0.018 0.000 1.111 42 D HN 0.533 nan 8.370 nan 0.000 0.544 43 S N 1.307 117.008 115.700 0.001 0.000 2.522 43 S HA -0.126 4.346 4.470 0.003 0.000 0.227 43 S C 1.696 176.291 174.600 -0.007 0.000 0.986 43 S CA 0.805 59.003 58.200 -0.004 0.000 0.929 43 S CB -0.121 63.084 63.200 0.009 0.000 0.769 43 S HN 0.355 nan 8.310 nan 0.000 0.529 44 S N 1.536 117.233 115.700 -0.006 0.000 2.496 44 S HA -0.012 4.459 4.470 0.003 0.000 0.224 44 S C 1.635 176.227 174.600 -0.013 0.000 0.996 44 S CA 0.789 58.985 58.200 -0.007 0.000 0.927 44 S CB -0.647 62.551 63.200 -0.002 0.000 0.774 44 S HN 0.734 nan 8.310 nan 0.000 0.524 45 T N -2.390 112.152 114.554 -0.020 0.000 3.004 45 T HA 0.281 4.633 4.350 0.003 0.000 0.266 45 T C 0.075 174.751 174.700 -0.041 0.000 0.986 45 T CA -0.220 61.864 62.100 -0.027 0.000 0.902 45 T CB -0.434 68.418 68.868 -0.027 0.000 1.118 45 T HN 0.215 nan 8.240 nan 0.000 0.522 46 N N 2.385 121.056 118.700 -0.049 0.000 2.688 46 N HA -0.132 4.610 4.740 0.003 0.000 0.258 46 N C -0.973 174.464 175.510 -0.121 0.000 1.016 46 N CA 0.829 53.835 53.050 -0.074 0.000 0.747 46 N CB -1.215 37.238 38.487 -0.057 0.000 0.895 46 N HN 0.755 nan 8.380 nan 0.000 0.543 47 E N -0.454 119.666 120.200 -0.133 0.000 2.199 47 E HA 0.572 4.924 4.350 0.003 0.000 0.265 47 E C -0.510 175.951 176.600 -0.232 0.000 0.882 47 E CA -0.804 55.483 56.400 -0.188 0.000 0.759 47 E CB 2.098 31.735 29.700 -0.105 0.000 1.148 47 E HN -0.026 nan 8.360 nan 0.000 0.412 48 V N 2.708 122.365 119.914 -0.428 0.000 2.628 48 V HA 0.297 4.419 4.120 0.003 0.000 0.306 48 V C -0.809 175.175 176.094 -0.182 0.000 1.045 48 V CA -0.890 61.194 62.300 -0.360 0.000 0.905 48 V CB 2.032 33.585 31.823 -0.450 0.000 0.997 48 V HN 0.631 nan 8.190 nan 0.000 0.436 49 D N 4.197 124.565 120.400 -0.053 0.000 2.344 49 D HA 0.635 5.277 4.640 0.003 0.000 0.239 49 D C -0.575 175.778 176.300 0.089 0.000 1.064 49 D CA -0.042 53.992 54.000 0.057 0.000 0.829 49 D CB 1.661 42.479 40.800 0.031 0.000 1.129 49 D HN 0.286 nan 8.370 nan 0.000 0.506 50 L N 1.079 122.413 121.223 0.186 0.000 2.333 50 L HA 0.689 5.031 4.340 0.003 0.000 0.269 50 L C -0.491 176.455 176.870 0.126 0.000 1.010 50 L CA -1.255 53.705 54.840 0.200 0.000 0.818 50 L CB 2.038 44.301 42.059 0.341 0.000 1.306 50 L HN -0.023 nan 8.230 nan 0.000 0.430 51 V N 2.149 122.115 119.914 0.086 0.000 2.483 51 V HA 0.516 4.637 4.120 0.003 0.000 0.297 51 V C -1.077 175.041 176.094 0.039 0.000 1.027 51 V CA -0.564 61.705 62.300 -0.053 0.000 0.855 51 V CB 1.352 33.136 31.823 -0.066 0.000 0.995 51 V HN 0.682 nan 8.190 nan 0.000 0.424 52 Y N 3.133 123.471 120.300 0.063 0.000 2.655 52 Y HA 0.816 5.367 4.550 0.003 0.000 0.336 52 Y C -1.829 174.197 175.900 0.210 0.000 1.154 52 Y CA -1.785 56.354 58.100 0.065 0.000 1.055 52 Y CB 1.316 39.862 38.460 0.144 0.000 1.295 52 Y HN 0.396 nan 8.280 nan 0.000 0.465 53 Y N 0.937 121.357 120.300 0.199 0.000 2.331 53 Y HA 0.419 4.971 4.550 0.003 0.000 0.338 53 Y C -0.214 175.720 175.900 0.057 0.000 0.992 53 Y CA -1.957 56.174 58.100 0.051 0.000 1.121 53 Y CB 1.760 40.212 38.460 -0.013 0.000 1.184 53 Y HN 0.747 nan 8.280 nan 0.000 0.469 54 E N 3.406 123.665 120.200 0.098 0.000 2.073 54 E HA 0.169 4.521 4.350 0.003 0.000 0.269 54 E C -0.876 175.553 176.600 -0.285 0.000 0.917 54 E CA -0.562 55.690 56.400 -0.247 0.000 0.757 54 E CB 0.759 30.348 29.700 -0.185 0.000 1.111 54 E HN 0.687 nan 8.360 nan 0.000 0.410 55 Q N 3.720 123.342 119.800 -0.296 0.000 2.295 55 Q HA 0.103 4.445 4.340 0.003 0.000 0.259 55 Q C -0.969 174.933 176.000 -0.163 0.000 0.976 55 Q CA 0.050 55.737 55.803 -0.192 0.000 0.923 55 Q CB 0.783 29.438 28.738 -0.139 0.000 1.185 55 Q HN 0.525 nan 8.270 nan 0.000 0.410 56 Q N 3.533 123.313 119.800 -0.033 0.000 2.330 56 Q HA 0.521 4.863 4.340 0.003 0.000 0.269 56 Q C -1.210 174.916 176.000 0.210 0.000 1.022 56 Q CA -0.624 55.275 55.803 0.160 0.000 0.796 56 Q CB 2.601 31.556 28.738 0.362 0.000 1.271 56 Q HN 0.437 nan 8.270 nan 0.000 0.450 57 R N 2.359 122.996 120.500 0.227 0.000 2.574 57 R HA 0.622 4.964 4.340 0.003 0.000 0.288 57 R C -1.930 174.541 176.300 0.286 0.000 1.004 57 R CA -0.400 55.743 56.100 0.070 0.000 0.895 57 R CB 1.261 31.542 30.300 -0.032 0.000 1.191 57 R HN 0.737 nan 8.270 nan 0.000 0.444 58 W N 1.905 123.230 121.300 0.041 0.000 3.003 58 W HA 0.601 5.263 4.660 0.004 0.000 0.362 58 W C -1.863 174.653 176.519 -0.005 0.000 1.213 58 W CA -1.113 56.257 57.345 0.040 0.000 1.157 58 W CB 0.988 30.519 29.460 0.118 0.000 1.493 58 W HN 0.410 nan 8.180 nan 0.000 0.589 59 K N 1.619 122.103 120.400 0.141 0.000 2.535 59 K HA 0.577 4.898 4.320 0.003 0.000 0.250 59 K C -1.773 174.836 176.600 0.016 0.000 0.948 59 K CA -0.567 55.704 56.287 -0.027 0.000 0.796 59 K CB 1.441 33.908 32.500 -0.055 0.000 1.216 59 K HN 0.671 nan 8.250 nan 0.000 0.432 60 L N 4.170 125.365 121.223 -0.048 0.000 2.313 60 L HA 0.353 4.695 4.340 0.003 0.000 0.283 60 L C 0.879 177.693 176.870 -0.093 0.000 1.013 60 L CA -1.083 53.670 54.840 -0.144 0.000 0.816 60 L CB 1.507 43.416 42.059 -0.250 0.000 1.236 60 L HN 0.690 nan 8.230 nan 0.000 0.419 61 N N 1.052 119.701 118.700 -0.085 0.000 2.137 61 N HA -0.179 4.563 4.740 0.003 0.000 0.190 61 N C 1.791 177.300 175.510 -0.002 0.000 1.017 61 N CA 1.742 54.769 53.050 -0.038 0.000 0.859 61 N CB -0.066 38.407 38.487 -0.023 0.000 1.002 61 N HN 0.751 nan 8.380 nan 0.000 0.428 62 S N -0.122 115.575 115.700 -0.004 0.000 2.547 62 S HA 0.040 4.511 4.470 0.003 0.000 0.235 62 S C 1.512 176.170 174.600 0.097 0.000 0.980 62 S CA 0.337 58.570 58.200 0.056 0.000 0.941 62 S CB -0.290 62.961 63.200 0.086 0.000 0.763 62 S HN 0.260 nan 8.310 nan 0.000 0.532 63 L N 0.271 121.547 121.223 0.087 0.000 2.700 63 L HA 0.421 4.763 4.340 0.003 0.000 0.234 63 L C 0.508 177.506 176.870 0.214 0.000 1.156 63 L CA -0.170 54.772 54.840 0.171 0.000 0.946 63 L CB -0.139 42.013 42.059 0.156 0.000 1.216 63 L HN 0.289 nan 8.230 nan 0.000 0.493 64 M N 0.200 119.874 119.600 0.123 0.000 2.288 64 M HA 0.286 4.768 4.480 0.003 0.000 0.334 64 M C -0.801 175.651 176.300 0.253 0.000 1.150 64 M CA -0.065 55.273 55.300 0.064 0.000 1.118 64 M CB 1.114 33.708 32.600 -0.011 0.000 1.501 64 M HN 0.125 nan 8.290 nan 0.000 0.462 65 W N 0.877 122.216 121.300 0.064 0.000 3.137 65 W HA 0.466 5.128 4.660 0.002 0.000 0.324 65 W C -1.851 174.755 176.519 0.145 0.000 1.253 65 W CA -1.011 56.384 57.345 0.083 0.000 1.183 65 W CB 0.417 29.847 29.460 -0.051 0.000 1.424 65 W HN 0.413 nan 8.180 nan 0.000 0.566 66 D N 2.717 123.332 120.400 0.358 0.000 2.339 66 D HA 0.303 4.945 4.640 0.003 0.000 0.241 66 D C -1.500 175.023 176.300 0.371 0.000 1.183 66 D CA -2.343 51.785 54.000 0.212 0.000 0.859 66 D CB 1.802 42.701 40.800 0.165 0.000 1.067 66 D HN 0.086 nan 8.370 nan 0.000 0.484 67 P HA -0.137 nan 4.420 nan 0.000 0.218 67 P C 1.056 178.481 177.300 0.208 0.000 1.148 67 P CA 0.793 64.056 63.100 0.272 0.000 0.822 67 P CB 0.241 31.912 31.700 -0.049 0.000 0.784 68 N N 0.007 118.765 118.700 0.095 0.000 2.364 68 N HA -0.167 4.575 4.740 0.003 0.000 0.183 68 N C 1.345 176.864 175.510 0.014 0.000 1.022 68 N CA 1.217 54.292 53.050 0.041 0.000 0.883 68 N CB -0.428 38.065 38.487 0.009 0.000 0.965 68 N HN 0.194 nan 8.380 nan 0.000 0.438 69 E N -1.652 118.561 120.200 0.022 0.000 2.442 69 E HA -0.057 4.295 4.350 0.003 0.000 0.195 69 E C -0.225 176.072 176.600 -0.504 0.000 1.030 69 E CA 0.386 56.658 56.400 -0.214 0.000 0.869 69 E CB 0.196 29.751 29.700 -0.242 0.000 0.857 69 E HN 0.532 nan 8.360 nan 0.000 0.505 70 Y N -0.246 120.075 120.300 0.036 0.000 2.658 70 Y HA 0.296 4.847 4.550 0.003 0.000 0.273 70 Y C 0.832 176.726 175.900 -0.010 0.000 0.992 70 Y CA -0.307 57.775 58.100 -0.030 0.000 1.105 70 Y CB 1.266 39.651 38.460 -0.125 0.000 1.188 70 Y HN 0.022 nan 8.280 nan 0.000 0.616 71 G N 1.289 110.136 108.800 0.077 0.000 2.249 71 G HA2 -0.372 3.590 3.960 0.003 0.000 0.273 71 G HA3 -0.372 3.590 3.960 0.003 0.000 0.273 71 G C 0.367 175.315 174.900 0.081 0.000 1.036 71 G CA 0.473 45.607 45.100 0.056 0.000 0.824 71 G HN 0.614 nan 8.290 nan 0.000 0.504 72 N N -1.885 116.880 118.700 0.109 0.000 2.714 72 N HA -0.189 4.553 4.740 0.003 0.000 0.250 72 N C 0.601 176.202 175.510 0.153 0.000 1.117 72 N CA 1.491 54.605 53.050 0.105 0.000 0.719 72 N CB -1.234 37.283 38.487 0.050 0.000 1.081 72 N HN 0.755 nan 8.380 nan 0.000 0.557 73 I N 1.357 122.064 120.570 0.229 0.000 2.587 73 I HA -0.054 4.118 4.170 0.003 0.000 0.284 73 I C 1.909 178.313 176.117 0.478 0.000 1.134 73 I CA 0.601 62.068 61.300 0.278 0.000 1.410 73 I CB 0.665 38.770 38.000 0.174 0.000 1.392 73 I HN 0.181 nan 8.210 nan 0.000 0.545 74 T N 0.577 115.353 114.554 0.369 0.000 3.014 74 T HA 0.191 4.543 4.350 0.003 0.000 0.250 74 T C -0.098 174.888 174.700 0.476 0.000 1.060 74 T CA -0.073 62.236 62.100 0.349 0.000 1.040 74 T CB -0.223 68.760 68.868 0.191 0.000 0.971 74 T HN 0.757 nan 8.240 nan 0.000 0.497 75 D N 0.251 120.966 120.400 0.525 0.000 2.683 75 D HA 0.533 5.175 4.640 0.003 0.000 0.246 75 D C -0.970 175.573 176.300 0.406 0.000 1.238 75 D CA -1.151 53.102 54.000 0.420 0.000 0.759 75 D CB 0.779 41.676 40.800 0.161 0.000 1.349 75 D HN 0.283 nan 8.370 nan 0.000 0.426 76 F N -2.171 117.880 119.950 0.168 0.000 2.711 76 F HA 0.784 5.312 4.527 0.002 0.000 0.313 76 F C -1.475 174.362 175.800 0.061 0.000 1.141 76 F CA -1.331 56.707 58.000 0.064 0.000 0.941 76 F CB 1.448 40.428 39.000 -0.033 0.000 1.349 76 F HN 0.276 nan 8.300 nan 0.000 0.464 77 R N 0.616 121.240 120.500 0.208 0.000 2.514 77 R HA 0.770 5.112 4.340 0.003 0.000 0.301 77 R C -1.093 175.351 176.300 0.240 0.000 0.962 77 R CA -0.780 55.381 56.100 0.102 0.000 0.882 77 R CB 2.009 32.356 30.300 0.080 0.000 1.143 77 R HN 0.899 nan 8.270 nan 0.000 0.452 78 T N 0.129 114.772 114.554 0.149 0.000 2.889 78 T HA 0.201 4.552 4.350 0.003 0.000 0.315 78 T C -0.906 173.827 174.700 0.055 0.000 1.291 78 T CA -0.554 61.659 62.100 0.188 0.000 1.028 78 T CB 1.480 70.600 68.868 0.420 0.000 1.235 78 T HN 0.506 nan 8.240 nan 0.000 0.491 79 S N 2.062 117.777 115.700 0.025 0.000 2.593 79 S HA 0.223 4.694 4.470 0.003 0.000 0.300 79 S C 1.777 176.312 174.600 -0.108 0.000 1.267 79 S CA 0.400 58.581 58.200 -0.033 0.000 1.065 79 S CB 0.019 63.197 63.200 -0.037 0.000 0.807 79 S HN 0.944 nan 8.310 nan 0.000 0.499 80 A N 5.087 127.805 122.820 -0.170 0.000 2.032 80 A HA -0.040 4.281 4.320 0.003 0.000 0.221 80 A C 2.326 179.762 177.584 -0.247 0.000 1.165 80 A CA 2.010 53.844 52.037 -0.339 0.000 0.645 80 A CB -1.191 17.478 19.000 -0.551 0.000 0.807 80 A HN 1.307 nan 8.150 nan 0.000 0.453 81 A N -0.588 122.132 122.820 -0.168 0.000 2.119 81 A HA -0.051 4.271 4.320 0.003 0.000 0.217 81 A C 1.501 178.986 177.584 -0.165 0.000 1.153 81 A CA 1.406 53.361 52.037 -0.136 0.000 0.692 81 A CB -0.326 18.619 19.000 -0.093 0.000 0.799 81 A HN 0.441 nan 8.150 nan 0.000 0.458 82 D N -0.164 120.092 120.400 -0.241 0.000 2.312 82 D HA 0.080 4.722 4.640 0.003 0.000 0.211 82 D C 0.848 176.859 176.300 -0.482 0.000 0.964 82 D CA 0.925 54.651 54.000 -0.458 0.000 0.877 82 D CB -0.003 40.397 40.800 -0.666 0.000 0.924 82 D HN 0.732 nan 8.370 nan 0.000 0.515 83 I N -4.631 115.814 120.570 -0.208 0.000 3.002 83 I HA 0.485 4.657 4.170 0.003 0.000 0.310 83 I C -0.703 175.499 176.117 0.142 0.000 1.087 83 I CA -1.500 59.813 61.300 0.021 0.000 1.017 83 I CB 1.775 39.846 38.000 0.118 0.000 1.226 83 I HN -0.245 nan 8.210 nan 0.000 0.443 84 W N 3.808 125.183 121.300 0.126 0.000 2.190 84 W HA 0.539 5.200 4.660 0.002 0.000 0.330 84 W C -0.316 176.238 176.519 0.058 0.000 1.299 84 W CA 0.590 58.006 57.345 0.119 0.000 1.215 84 W CB 0.955 30.581 29.460 0.277 0.000 1.147 84 W HN 0.774 nan 8.180 nan 0.000 0.563 85 T N 4.786 118.825 114.554 -0.858 0.000 2.900 85 T HA 0.560 4.912 4.350 0.003 0.000 0.295 85 T C -2.602 171.004 174.700 -1.824 0.000 1.044 85 T CA -2.210 59.237 62.100 -1.089 0.000 0.995 85 T CB 1.710 70.270 68.868 -0.514 0.000 1.072 85 T HN 0.336 nan 8.240 nan 0.000 0.473 86 P HA 0.217 nan 4.420 nan 0.000 0.275 86 P C -0.316 176.768 177.300 -0.360 0.000 1.228 86 P CA -0.158 62.389 63.100 -0.923 0.000 0.786 86 P CB 0.567 31.973 31.700 -0.491 0.000 0.927 87 D N 2.584 122.927 120.400 -0.094 0.000 3.134 87 D HA 0.059 4.701 4.640 0.003 0.000 0.248 87 D C 0.046 176.447 176.300 0.169 0.000 1.273 87 D CA -0.333 53.699 54.000 0.054 0.000 0.904 87 D CB -0.406 40.488 40.800 0.158 0.000 1.089 87 D HN 0.060 nan 8.370 nan 0.000 0.478 88 I N 1.473 122.123 120.570 0.134 0.000 2.517 88 I HA 0.113 4.285 4.170 0.003 0.000 0.285 88 I C 0.526 176.799 176.117 0.260 0.000 1.106 88 I CA 0.127 61.554 61.300 0.212 0.000 1.402 88 I CB 0.226 38.324 38.000 0.164 0.000 1.399 88 I HN 0.004 nan 8.210 nan 0.000 0.535 89 T N 5.180 119.932 114.554 0.329 0.000 2.893 89 T HA 0.625 4.976 4.350 0.003 0.000 0.293 89 T C 0.049 174.874 174.700 0.208 0.000 1.027 89 T CA -0.632 61.643 62.100 0.291 0.000 0.988 89 T CB 1.998 71.055 68.868 0.315 0.000 1.043 89 T HN 0.671 nan 8.240 nan 0.000 0.461 90 A N 1.762 124.597 122.820 0.026 0.000 2.450 90 A HA 0.422 4.744 4.320 0.003 0.000 0.255 90 A C 0.226 177.827 177.584 0.027 0.000 1.096 90 A CA -0.139 51.658 52.037 -0.401 0.000 0.778 90 A CB -0.112 18.625 19.000 -0.438 0.000 1.031 90 A HN 0.889 nan 8.150 nan 0.000 0.494 91 Y N 1.486 121.699 120.300 -0.145 0.000 2.544 91 Y HA 0.036 4.588 4.550 0.003 0.000 0.286 91 Y C 1.787 177.704 175.900 0.028 0.000 1.141 91 Y CA 0.698 58.828 58.100 0.051 0.000 1.299 91 Y CB -0.145 38.347 38.460 0.054 0.000 1.030 91 Y HN 0.736 nan 8.280 nan 0.000 0.543 92 S N -1.633 114.134 115.700 0.111 0.000 2.941 92 S HA 0.188 4.659 4.470 0.003 0.000 0.251 92 S C 0.273 174.943 174.600 0.117 0.000 1.029 92 S CA -0.454 57.812 58.200 0.109 0.000 1.062 92 S CB -0.599 62.675 63.200 0.122 0.000 0.977 92 S HN 0.161 nan 8.310 nan 0.000 0.552 93 S N 1.610 117.356 115.700 0.077 0.000 2.566 93 S HA 0.256 4.728 4.470 0.003 0.000 0.280 93 S C 1.044 175.681 174.600 0.062 0.000 1.343 93 S CA 0.483 58.736 58.200 0.089 0.000 1.036 93 S CB 0.709 63.939 63.200 0.049 0.000 0.866 93 S HN 0.702 nan 8.310 nan 0.000 0.526 94 T N -1.205 113.383 114.554 0.056 0.000 3.003 94 T HA 0.390 4.741 4.350 0.003 0.000 0.261 94 T C 0.337 175.044 174.700 0.012 0.000 1.003 94 T CA -0.569 61.545 62.100 0.023 0.000 0.917 94 T CB -0.002 68.872 68.868 0.009 0.000 1.084 94 T HN 0.564 nan 8.240 nan 0.000 0.522 95 R N 1.303 121.814 120.500 0.019 0.000 2.707 95 R HA 0.524 4.866 4.340 0.003 0.000 0.272 95 R C -3.314 172.990 176.300 0.007 0.000 1.011 95 R CA -2.162 53.943 56.100 0.008 0.000 0.893 95 R CB 0.581 30.889 30.300 0.014 0.000 1.233 95 R HN 0.054 nan 8.270 nan 0.000 0.464 96 P HA 0.038 nan 4.420 nan 0.000 0.264 96 P C -0.065 177.240 177.300 0.008 0.000 1.193 96 P CA -0.244 62.848 63.100 -0.012 0.000 0.763 96 P CB 0.378 32.066 31.700 -0.021 0.000 0.810 97 V N 4.260 124.187 119.914 0.021 0.000 2.788 97 V HA -0.090 4.032 4.120 0.003 0.000 0.307 97 V C 0.814 176.913 176.094 0.009 0.000 1.069 97 V CA 0.612 62.934 62.300 0.036 0.000 1.173 97 V CB -0.218 31.651 31.823 0.077 0.000 0.925 97 V HN 0.523 nan 8.190 nan 0.000 0.492 98 Q N 2.846 122.642 119.800 -0.006 0.000 2.307 98 Q HA 0.487 4.829 4.340 0.003 0.000 0.262 98 Q C -0.903 175.074 176.000 -0.038 0.000 0.961 98 Q CA -0.594 55.198 55.803 -0.019 0.000 0.882 98 Q CB 2.190 30.915 28.738 -0.021 0.000 1.264 98 Q HN 0.601 nan 8.270 nan 0.000 0.446 99 V N 4.739 124.636 119.914 -0.029 0.000 2.498 99 V HA 0.130 4.252 4.120 0.003 0.000 0.279 99 V C 0.707 176.776 176.094 -0.042 0.000 1.048 99 V CA 0.114 62.392 62.300 -0.037 0.000 0.967 99 V CB 1.066 32.883 31.823 -0.011 0.000 0.988 99 V HN 0.792 nan 8.190 nan 0.000 0.473 100 L N 3.662 124.849 121.223 -0.060 0.000 2.731 100 L HA 0.261 4.603 4.340 0.003 0.000 0.240 100 L C 0.733 177.567 176.870 -0.061 0.000 1.120 100 L CA 0.169 54.977 54.840 -0.052 0.000 0.913 100 L CB 0.524 42.555 42.059 -0.046 0.000 1.213 100 L HN 0.759 nan 8.230 nan 0.000 0.515 101 S N -1.294 114.359 115.700 -0.078 0.000 2.634 101 S HA 0.695 5.166 4.470 0.003 0.000 0.296 101 S C -2.792 171.782 174.600 -0.044 0.000 1.104 101 S CA -1.490 56.653 58.200 -0.095 0.000 0.920 101 S CB 1.498 64.586 63.200 -0.186 0.000 1.111 101 S HN -0.222 nan 8.310 nan 0.000 0.493 102 P HA 0.182 nan 4.420 nan 0.000 0.265 102 P C -0.815 176.529 177.300 0.073 0.000 1.193 102 P CA -0.054 63.053 63.100 0.012 0.000 0.765 102 P CB 0.212 31.914 31.700 0.003 0.000 0.823 103 Q N 3.116 122.982 119.800 0.110 0.000 2.681 103 Q HA 0.340 4.681 4.340 0.003 0.000 0.222 103 Q C -0.230 175.863 176.000 0.155 0.000 1.258 103 Q CA 0.298 56.240 55.803 0.232 0.000 1.014 103 Q CB -0.134 28.697 28.738 0.155 0.000 1.384 103 Q HN 0.490 nan 8.270 nan 0.000 0.570 104 I N 0.560 121.265 120.570 0.224 0.000 2.569 104 I HA 0.607 4.779 4.170 0.003 0.000 0.290 104 I C -0.494 175.733 176.117 0.183 0.000 1.088 104 I CA -0.997 60.369 61.300 0.111 0.000 1.047 104 I CB 2.114 40.156 38.000 0.069 0.000 1.237 104 I HN 0.264 nan 8.210 nan 0.000 0.421 105 A N 5.583 128.437 122.820 0.057 0.000 2.322 105 A HA 0.899 5.221 4.320 0.003 0.000 0.327 105 A C -0.866 176.684 177.584 -0.056 0.000 1.134 105 A CA -0.586 51.480 52.037 0.048 0.000 0.831 105 A CB 1.664 20.619 19.000 -0.076 0.000 1.288 105 A HN 0.407 nan 8.150 nan 0.000 0.472 106 V N 1.110 120.960 119.914 -0.105 0.000 2.384 106 V HA 0.467 4.588 4.120 0.003 0.000 0.287 106 V C -0.452 175.473 176.094 -0.281 0.000 1.020 106 V CA -0.490 61.703 62.300 -0.179 0.000 0.850 106 V CB 1.148 32.903 31.823 -0.114 0.000 0.987 106 V HN 0.588 nan 8.190 nan 0.000 0.436 107 V N 4.213 123.866 119.914 -0.435 0.000 2.459 107 V HA 0.640 4.762 4.120 0.003 0.000 0.295 107 V C 0.429 176.399 176.094 -0.207 0.000 1.029 107 V CA -0.337 61.719 62.300 -0.406 0.000 0.874 107 V CB 1.938 33.399 31.823 -0.604 0.000 0.985 107 V HN 1.028 nan 8.190 nan 0.000 0.438 108 T N -0.423 114.030 114.554 -0.168 0.000 2.940 108 T HA 0.410 4.761 4.350 0.003 0.000 0.288 108 T C 1.027 175.398 174.700 -0.549 0.000 1.033 108 T CA -0.079 61.904 62.100 -0.195 0.000 1.033 108 T CB 1.293 70.024 68.868 -0.229 0.000 1.079 108 T HN 0.891 nan 8.240 nan 0.000 0.496 109 H N 0.325 118.871 119.070 -0.873 0.000 2.489 109 H HA -0.025 4.533 4.556 0.003 0.000 0.293 109 H C 1.259 176.045 175.328 -0.904 0.000 1.066 109 H CA 1.663 56.671 56.048 -1.733 0.000 1.305 109 H CB -0.358 28.541 29.762 -1.438 0.000 1.386 109 H HN 0.688 nan 8.280 nan 0.000 0.551 110 D N -0.185 119.625 120.400 -0.983 0.000 2.349 110 D HA 0.061 4.703 4.640 0.003 0.000 0.224 110 D C 1.644 177.744 176.300 -0.332 0.000 1.029 110 D CA 0.537 54.206 54.000 -0.552 0.000 0.879 110 D CB -0.512 39.980 40.800 -0.515 0.000 0.906 110 D HN 0.664 nan 8.370 nan 0.000 0.528 111 G N 0.221 108.832 108.800 -0.316 0.000 2.157 111 G HA2 -0.262 3.699 3.960 0.003 0.000 0.248 111 G HA3 -0.262 3.699 3.960 0.003 0.000 0.248 111 G C 0.273 175.057 174.900 -0.194 0.000 0.979 111 G CA 0.317 45.319 45.100 -0.163 0.000 0.650 111 G HN 0.801 nan 8.290 nan 0.000 0.529 112 S N -0.732 114.811 115.700 -0.261 0.000 2.565 112 S HA 0.744 5.216 4.470 0.003 0.000 0.274 112 S C -0.009 174.359 174.600 -0.386 0.000 1.309 112 S CA -0.295 57.726 58.200 -0.298 0.000 1.043 112 S CB 2.707 65.753 63.200 -0.256 0.000 0.939 112 S HN 1.051 nan 8.310 nan 0.000 0.504 113 V N 4.097 123.637 119.914 -0.622 0.000 2.495 113 V HA 0.522 4.644 4.120 0.003 0.000 0.298 113 V C -0.253 175.403 176.094 -0.730 0.000 1.031 113 V CA -0.683 61.156 62.300 -0.769 0.000 0.871 113 V CB 1.630 32.741 31.823 -1.187 0.000 0.988 113 V HN 1.029 nan 8.190 nan 0.000 0.432 114 M N 5.234 124.577 119.600 -0.427 0.000 2.311 114 M HA 0.647 5.129 4.480 0.003 0.000 0.325 114 M C -2.155 174.109 176.300 -0.059 0.000 1.061 114 M CA -0.581 54.566 55.300 -0.254 0.000 0.957 114 M CB 1.745 34.251 32.600 -0.157 0.000 1.646 114 M HN 0.662 nan 8.290 nan 0.000 0.434 115 F N 6.420 126.276 119.950 -0.156 0.000 2.539 115 F HA 0.599 5.128 4.527 0.003 0.000 0.318 115 F C -1.657 174.134 175.800 -0.016 0.000 1.135 115 F CA -1.124 56.858 58.000 -0.030 0.000 0.915 115 F CB 1.231 40.314 39.000 0.139 0.000 1.176 115 F HN 0.480 nan 8.300 nan 0.000 0.440 116 I N 8.251 128.562 120.570 -0.432 0.000 2.782 116 I HA 0.251 4.423 4.170 0.003 0.000 0.279 116 I C -2.419 173.352 176.117 -0.577 0.000 1.247 116 I CA -1.613 59.425 61.300 -0.437 0.000 1.062 116 I CB 1.073 38.921 38.000 -0.253 0.000 1.421 116 I HN 0.312 nan 8.210 nan 0.000 0.558 117 P HA 0.175 nan 4.420 nan 0.000 0.276 117 P C -0.088 177.055 177.300 -0.261 0.000 1.264 117 P CA -0.032 62.753 63.100 -0.525 0.000 0.769 117 P CB 1.062 32.440 31.700 -0.537 0.000 0.840 118 A N 4.747 127.426 122.820 -0.235 0.000 2.450 118 A HA 0.289 4.611 4.320 0.003 0.000 0.255 118 A C 0.175 177.678 177.584 -0.135 0.000 1.096 118 A CA -0.007 51.974 52.037 -0.094 0.000 0.778 118 A CB 0.007 18.948 19.000 -0.097 0.000 1.031 118 A HN 0.595 nan 8.150 nan 0.000 0.494 119 Q N 0.777 120.419 119.800 -0.263 0.000 2.389 119 Q HA 0.445 4.787 4.340 0.003 0.000 0.277 119 Q C -0.774 174.975 176.000 -0.418 0.000 1.082 119 Q CA -0.743 54.853 55.803 -0.345 0.000 0.810 119 Q CB 2.861 31.363 28.738 -0.393 0.000 1.374 119 Q HN 0.784 nan 8.270 nan 0.000 0.422 120 R N 1.984 122.358 120.500 -0.209 0.000 2.255 120 R HA 0.482 4.823 4.340 0.003 0.000 0.326 120 R C -1.553 174.726 176.300 -0.035 0.000 0.986 120 R CA -0.580 55.444 56.100 -0.126 0.000 0.847 120 R CB 0.693 30.959 30.300 -0.057 0.000 1.111 120 R HN 0.478 nan 8.270 nan 0.000 0.452 121 L N 2.916 124.173 121.223 0.057 0.000 2.333 121 L HA 0.412 4.754 4.340 0.003 0.000 0.280 121 L C -1.058 175.946 176.870 0.224 0.000 1.004 121 L CA 0.037 54.996 54.840 0.198 0.000 0.820 121 L CB 2.250 44.553 42.059 0.408 0.000 1.247 121 L HN 0.494 nan 8.230 nan 0.000 0.416 122 S N 5.684 121.485 115.700 0.169 0.000 2.422 122 S HA 0.665 5.137 4.470 0.003 0.000 0.298 122 S C -0.667 174.054 174.600 0.202 0.000 1.118 122 S CA -0.369 57.914 58.200 0.139 0.000 1.083 122 S CB 0.142 63.373 63.200 0.052 0.000 0.971 122 S HN 0.490 nan 8.310 nan 0.000 0.478 123 F N 0.557 120.511 119.950 0.007 0.000 2.640 123 F HA 0.712 5.241 4.527 0.003 0.000 0.324 123 F C -0.667 175.130 175.800 -0.005 0.000 1.077 123 F CA -1.698 56.298 58.000 -0.008 0.000 0.965 123 F CB 0.979 39.963 39.000 -0.027 0.000 1.351 123 F HN 0.240 nan 8.300 nan 0.000 0.487 124 M N 3.087 122.682 119.600 -0.009 0.000 2.251 124 M HA 0.351 4.833 4.480 0.003 0.000 0.346 124 M C -0.907 175.271 176.300 -0.204 0.000 1.499 124 M CA -0.050 55.193 55.300 -0.094 0.000 1.128 124 M CB 0.499 33.118 32.600 0.031 0.000 1.809 124 M HN 0.719 nan 8.290 nan 0.000 0.464 125 c N 3.918 122.345 118.600 -0.289 0.000 2.924 125 c HA 0.262 4.834 4.570 0.003 0.000 0.400 125 c C -1.110 172.904 174.090 -0.128 0.000 1.032 125 c CA -1.016 55.178 56.329 -0.224 0.000 1.236 125 c CB 1.073 43.297 42.510 -0.477 0.000 1.660 125 c HN 0.884 nan 8.230 nan 0.000 0.510 126 D N 7.043 127.408 120.400 -0.058 0.000 2.338 126 D HA 0.318 4.960 4.640 0.003 0.000 0.255 126 D C -1.130 175.143 176.300 -0.045 0.000 1.237 126 D CA -1.624 52.349 54.000 -0.045 0.000 0.883 126 D CB 1.394 42.176 40.800 -0.030 0.000 1.087 126 D HN 0.555 nan 8.370 nan 0.000 0.485 127 P HA 0.045 nan 4.420 nan 0.000 0.255 127 P C -0.096 177.159 177.300 -0.075 0.000 1.248 127 P CA -0.235 62.829 63.100 -0.060 0.000 0.807 127 P CB -0.024 31.670 31.700 -0.010 0.000 1.150 128 T N 1.174 115.697 114.554 -0.053 0.000 2.819 128 T HA 0.231 4.583 4.350 0.003 0.000 0.282 128 T C 1.489 176.148 174.700 -0.067 0.000 1.013 128 T CA 1.854 63.926 62.100 -0.045 0.000 1.159 128 T CB -0.480 68.368 68.868 -0.034 0.000 1.007 128 T HN 0.421 nan 8.240 nan 0.000 0.514 129 G N 2.231 110.997 108.800 -0.057 0.000 2.176 129 G HA2 -0.280 3.682 3.960 0.003 0.000 0.232 129 G HA3 -0.280 3.682 3.960 0.003 0.000 0.232 129 G C 1.048 175.894 174.900 -0.090 0.000 0.986 129 G CA 0.170 45.230 45.100 -0.066 0.000 0.643 129 G HN 0.729 nan 8.290 nan 0.000 0.522 130 V N 1.835 121.691 119.914 -0.098 0.000 2.594 130 V HA -0.057 4.064 4.120 0.003 0.000 0.253 130 V C 2.267 178.362 176.094 0.000 0.000 1.069 130 V CA 2.860 65.098 62.300 -0.104 0.000 1.082 130 V CB -0.211 31.585 31.823 -0.046 0.000 0.680 130 V HN 0.683 nan 8.190 nan 0.000 0.469 131 D N -0.151 120.256 120.400 0.012 0.000 2.349 131 D HA -0.002 4.640 4.640 0.003 0.000 0.224 131 D C 0.959 177.261 176.300 0.002 0.000 1.029 131 D CA 0.688 54.702 54.000 0.023 0.000 0.879 131 D CB 0.025 40.839 40.800 0.023 0.000 0.906 131 D HN 0.616 nan 8.370 nan 0.000 0.528 132 S N -0.451 115.240 115.700 -0.015 0.000 2.690 132 S HA 0.171 4.642 4.470 0.003 0.000 0.291 132 S C 0.993 175.581 174.600 -0.019 0.000 1.138 132 S CA -0.793 57.396 58.200 -0.019 0.000 1.013 132 S CB 2.698 65.882 63.200 -0.028 0.000 1.053 132 S HN 0.042 nan 8.310 nan 0.000 0.539 133 E N 0.254 120.445 120.200 -0.016 0.000 2.204 133 E HA -0.188 4.164 4.350 0.003 0.000 0.195 133 E C 1.037 177.624 176.600 -0.022 0.000 0.990 133 E CA 1.309 57.701 56.400 -0.014 0.000 0.821 133 E CB -0.075 29.618 29.700 -0.011 0.000 0.750 133 E HN 0.771 nan 8.360 nan 0.000 0.477 134 E N -0.294 119.888 120.200 -0.031 0.000 2.358 134 E HA 0.111 4.463 4.350 0.003 0.000 0.195 134 E C 0.909 177.471 176.600 -0.063 0.000 1.010 134 E CA 0.560 56.936 56.400 -0.040 0.000 0.856 134 E CB 0.038 29.715 29.700 -0.039 0.000 0.795 134 E HN 0.405 nan 8.360 nan 0.000 0.504 135 G N 0.058 108.810 108.800 -0.081 0.000 2.641 135 G HA2 -0.276 3.686 3.960 0.003 0.000 0.254 135 G HA3 -0.276 3.686 3.960 0.003 0.000 0.254 135 G C -0.431 174.345 174.900 -0.207 0.000 1.315 135 G CA -0.125 44.886 45.100 -0.148 0.000 0.907 135 G HN 0.432 nan 8.290 nan 0.000 0.572 136 V N -0.734 118.961 119.914 -0.365 0.000 3.049 136 V HA 0.801 4.922 4.120 0.003 0.000 0.309 136 V C -0.101 175.805 176.094 -0.314 0.000 1.148 136 V CA 0.292 62.377 62.300 -0.358 0.000 0.990 136 V CB 2.394 33.954 31.823 -0.439 0.000 1.039 136 V HN 1.455 nan 8.190 nan 0.000 0.430 137 T N 4.342 118.820 114.554 -0.127 0.000 2.779 137 T HA 0.619 4.971 4.350 0.003 0.000 0.280 137 T C -0.665 174.083 174.700 0.080 0.000 0.987 137 T CA -0.236 61.866 62.100 0.004 0.000 0.966 137 T CB 0.948 69.821 68.868 0.009 0.000 0.933 137 T HN 0.813 nan 8.240 nan 0.000 0.442 138 c N 2.209 120.937 118.600 0.212 0.000 2.913 138 c HA 1.013 5.585 4.570 0.003 0.000 0.322 138 c C -0.074 174.150 174.090 0.224 0.000 1.292 138 c CA -0.571 55.919 56.329 0.269 0.000 1.649 138 c CB 1.395 44.164 42.510 0.432 0.000 2.139 138 c HN 1.064 nan 8.230 nan 0.000 0.475 139 A N 0.487 123.442 122.820 0.225 0.000 2.520 139 A HA 0.824 5.146 4.320 0.003 0.000 0.298 139 A C -1.539 176.035 177.584 -0.016 0.000 1.051 139 A CA -0.418 51.652 52.037 0.055 0.000 0.690 139 A CB 1.568 20.591 19.000 0.038 0.000 1.281 139 A HN 1.410 nan 8.150 nan 0.000 0.402 140 V N 2.386 122.146 119.914 -0.257 0.000 2.668 140 V HA 0.524 4.646 4.120 0.003 0.000 0.304 140 V C -0.978 174.887 176.094 -0.381 0.000 1.071 140 V CA -0.746 61.327 62.300 -0.378 0.000 0.894 140 V CB 1.865 33.224 31.823 -0.773 0.000 1.008 140 V HN 0.898 nan 8.190 nan 0.000 0.425 141 K N 5.923 126.129 120.400 -0.323 0.000 2.249 141 K HA 0.540 4.862 4.320 0.003 0.000 0.280 141 K C -1.371 174.788 176.600 -0.734 0.000 1.033 141 K CA 0.017 56.102 56.287 -0.336 0.000 0.946 141 K CB 1.182 33.577 32.500 -0.175 0.000 1.005 141 K HN 0.544 nan 8.250 nan 0.000 0.469 142 F N 0.392 120.080 119.950 -0.436 0.000 2.520 142 F HA 0.590 5.118 4.527 0.003 0.000 0.322 142 F C 0.758 176.310 175.800 -0.413 0.000 1.103 142 F CA -0.229 57.548 58.000 -0.373 0.000 0.926 142 F CB 2.458 41.433 39.000 -0.042 0.000 1.154 142 F HN 0.687 nan 8.300 nan 0.000 0.453 143 G N 0.335 109.027 108.800 -0.180 0.000 2.489 143 G HA2 0.366 4.327 3.960 0.003 0.000 0.305 143 G HA3 0.366 4.327 3.960 0.003 0.000 0.305 143 G C -1.570 173.556 174.900 0.377 0.000 1.311 143 G CA -0.851 44.327 45.100 0.129 0.000 0.813 143 G HN 0.575 nan 8.290 nan 0.000 0.480 144 S N -0.603 115.334 115.700 0.396 0.000 2.562 144 S HA 0.133 4.604 4.470 0.003 0.000 0.281 144 S C 0.956 175.864 174.600 0.514 0.000 1.333 144 S CA -0.073 58.386 58.200 0.432 0.000 1.052 144 S CB 0.271 63.718 63.200 0.412 0.000 0.884 144 S HN 0.543 nan 8.310 nan 0.000 0.506 145 W N 4.248 125.691 121.300 0.240 0.000 2.453 145 W HA -0.015 4.646 4.660 0.002 0.000 0.289 145 W C 1.351 177.904 176.519 0.057 0.000 1.215 145 W CA 1.426 58.844 57.345 0.123 0.000 1.297 145 W CB 0.099 29.601 29.460 0.071 0.000 1.113 145 W HN 0.727 nan 8.180 nan 0.000 0.551 146 V N -3.526 116.463 119.914 0.124 0.000 3.612 146 V HA 0.240 4.362 4.120 0.003 0.000 0.268 146 V C -0.398 175.633 176.094 -0.105 0.000 1.365 146 V CA -0.055 62.190 62.300 -0.092 0.000 1.044 146 V CB -0.784 30.935 31.823 -0.173 0.000 0.820 146 V HN -0.056 nan 8.190 nan 0.000 0.444 147 Y N 2.797 123.187 120.300 0.151 0.000 2.328 147 Y HA 0.696 5.248 4.550 0.003 0.000 0.337 147 Y C 1.109 177.065 175.900 0.092 0.000 1.008 147 Y CA -0.132 58.044 58.100 0.127 0.000 1.129 147 Y CB 1.568 40.118 38.460 0.151 0.000 1.185 147 Y HN 0.307 nan 8.280 nan 0.000 0.476 148 S N 1.009 116.791 115.700 0.138 0.000 2.641 148 S HA 0.244 4.716 4.470 0.003 0.000 0.261 148 S C 1.598 176.117 174.600 -0.134 0.000 1.257 148 S CA -0.225 57.843 58.200 -0.220 0.000 0.983 148 S CB 0.869 63.736 63.200 -0.555 0.000 0.990 148 S HN 0.933 nan 8.310 nan 0.000 0.572 149 G N -0.176 108.427 108.800 -0.329 0.000 2.501 149 G HA2 -0.101 3.861 3.960 0.003 0.000 0.220 149 G HA3 -0.101 3.861 3.960 0.003 0.000 0.220 149 G C 0.766 175.642 174.900 -0.039 0.000 1.114 149 G CA 0.399 45.383 45.100 -0.192 0.000 0.757 149 G HN 0.616 nan 8.290 nan 0.000 0.559 150 F N 0.565 120.468 119.950 -0.078 0.000 2.407 150 F HA 0.184 4.713 4.527 0.003 0.000 0.299 150 F C 2.388 178.181 175.800 -0.011 0.000 1.097 150 F CA 0.602 58.580 58.000 -0.037 0.000 1.422 150 F CB 0.007 38.984 39.000 -0.037 0.000 1.067 150 F HN 0.231 nan 8.300 nan 0.000 0.539 151 E N -0.750 119.562 120.200 0.187 0.000 2.288 151 E HA 0.272 4.623 4.350 0.003 0.000 0.200 151 E C 0.181 176.781 176.600 0.000 0.000 0.880 151 E CA 0.406 56.861 56.400 0.093 0.000 0.971 151 E CB 0.735 30.549 29.700 0.190 0.000 0.954 151 E HN 0.058 nan 8.360 nan 0.000 0.489 152 I N 1.654 122.251 120.570 0.045 0.000 2.410 152 I HA 0.264 4.436 4.170 0.003 0.000 0.286 152 I C -1.084 175.073 176.117 0.066 0.000 1.009 152 I CA -0.905 60.419 61.300 0.041 0.000 1.111 152 I CB 1.704 39.746 38.000 0.071 0.000 1.262 152 I HN -0.052 nan 8.210 nan 0.000 0.443 153 D N 6.951 127.388 120.400 0.061 0.000 2.198 153 D HA 0.523 5.165 4.640 0.003 0.000 0.245 153 D C -0.713 175.630 176.300 0.073 0.000 1.079 153 D CA -0.102 53.934 54.000 0.059 0.000 0.854 153 D CB 1.297 42.130 40.800 0.055 0.000 1.148 153 D HN 0.292 nan 8.370 nan 0.000 0.456 154 L N 2.842 124.108 121.223 0.071 0.000 2.360 154 L HA 0.543 4.885 4.340 0.003 0.000 0.271 154 L C 0.302 177.208 176.870 0.060 0.000 1.057 154 L CA -0.775 54.110 54.840 0.076 0.000 0.803 154 L CB 1.255 43.364 42.059 0.084 0.000 1.207 154 L HN 0.341 nan 8.230 nan 0.000 0.445 155 K N 0.488 120.922 120.400 0.057 0.000 2.512 155 K HA 0.638 4.959 4.320 0.003 0.000 0.263 155 K C -1.131 175.489 176.600 0.035 0.000 0.966 155 K CA -0.571 55.742 56.287 0.044 0.000 0.851 155 K CB 2.344 34.868 32.500 0.041 0.000 1.395 155 K HN 0.672 nan 8.250 nan 0.000 0.440 156 T N -0.847 113.725 114.554 0.028 0.000 2.885 156 T HA 0.327 4.678 4.350 0.003 0.000 0.285 156 T C -0.033 174.675 174.700 0.014 0.000 1.019 156 T CA -0.757 61.354 62.100 0.019 0.000 1.010 156 T CB 1.457 70.343 68.868 0.030 0.000 1.022 156 T HN 0.524 nan 8.240 nan 0.000 0.466 157 D N 0.787 121.190 120.400 0.005 0.000 2.277 157 D HA 0.104 4.746 4.640 0.003 0.000 0.208 157 D C 0.769 177.073 176.300 0.007 0.000 0.962 157 D CA 1.023 55.025 54.000 0.004 0.000 0.865 157 D CB 0.492 41.289 40.800 -0.004 0.000 0.939 157 D HN 0.695 nan 8.370 nan 0.000 0.510 158 T N -1.070 113.490 114.554 0.010 0.000 2.894 158 T HA 0.173 4.525 4.350 0.003 0.000 0.309 158 T C -0.744 173.968 174.700 0.020 0.000 1.208 158 T CA -0.647 61.462 62.100 0.013 0.000 1.016 158 T CB 1.842 70.717 68.868 0.011 0.000 1.192 158 T HN -0.403 nan 8.240 nan 0.000 0.491 159 D N 1.051 121.462 120.400 0.018 0.000 2.355 159 D HA 0.138 4.780 4.640 0.003 0.000 0.218 159 D C 0.294 176.605 176.300 0.018 0.000 1.004 159 D CA 0.533 54.545 54.000 0.020 0.000 0.880 159 D CB 0.327 41.136 40.800 0.015 0.000 0.911 159 D HN 0.315 nan 8.370 nan 0.000 0.528 160 Q N 0.595 120.406 119.800 0.017 0.000 2.331 160 Q HA 0.249 4.591 4.340 0.003 0.000 0.257 160 Q C -0.934 175.080 176.000 0.024 0.000 0.957 160 Q CA -0.502 55.310 55.803 0.015 0.000 0.923 160 Q CB 1.007 29.751 28.738 0.011 0.000 1.212 160 Q HN -0.156 nan 8.270 nan 0.000 0.443 161 V N 4.183 124.111 119.914 0.023 0.000 2.599 161 V HA -0.039 4.083 4.120 0.003 0.000 0.300 161 V C 0.336 176.451 176.094 0.035 0.000 1.034 161 V CA 0.071 62.395 62.300 0.040 0.000 1.115 161 V CB 0.648 32.481 31.823 0.016 0.000 0.934 161 V HN 0.803 nan 8.190 nan 0.000 0.485 162 D N 4.538 124.967 120.400 0.049 0.000 2.358 162 D HA 0.148 4.790 4.640 0.003 0.000 0.258 162 D C 0.419 176.750 176.300 0.052 0.000 1.223 162 D CA 0.231 54.256 54.000 0.042 0.000 0.886 162 D CB 0.745 41.568 40.800 0.039 0.000 1.120 162 D HN 0.467 nan 8.370 nan 0.000 0.482 163 L N 2.919 124.171 121.223 0.048 0.000 2.808 163 L HA 0.053 4.395 4.340 0.003 0.000 0.246 163 L C 2.057 178.983 176.870 0.093 0.000 1.153 163 L CA -0.065 54.822 54.840 0.077 0.000 0.956 163 L CB 0.077 42.150 42.059 0.023 0.000 1.270 163 L HN 0.379 nan 8.230 nan 0.000 0.528 164 S N -1.753 113.984 115.700 0.061 0.000 2.469 164 S HA -0.083 4.389 4.470 0.003 0.000 0.238 164 S C 1.507 176.142 174.600 0.058 0.000 0.998 164 S CA 1.128 59.361 58.200 0.055 0.000 0.957 164 S CB -0.076 63.147 63.200 0.039 0.000 0.764 164 S HN 0.306 nan 8.310 nan 0.000 0.514 165 S N -0.220 115.510 115.700 0.051 0.000 2.578 165 S HA 0.315 4.787 4.470 0.003 0.000 0.231 165 S C -0.168 174.454 174.600 0.036 0.000 0.994 165 S CA -0.744 57.466 58.200 0.017 0.000 0.956 165 S CB -0.223 62.938 63.200 -0.066 0.000 0.870 165 S HN 0.642 nan 8.310 nan 0.000 0.494 166 Y N 2.788 123.090 120.300 0.002 0.000 2.712 166 Y HA 0.069 4.620 4.550 0.003 0.000 0.333 166 Y C 0.114 176.070 175.900 0.093 0.000 1.225 166 Y CA -0.550 57.572 58.100 0.036 0.000 1.499 166 Y CB 0.141 38.619 38.460 0.031 0.000 1.288 166 Y HN 0.297 nan 8.280 nan 0.000 0.575 167 Y N 6.325 126.212 120.300 -0.688 0.000 2.605 167 Y HA 0.264 4.816 4.550 0.003 0.000 0.336 167 Y C 0.826 176.632 175.900 -0.156 0.000 1.111 167 Y CA -0.585 57.292 58.100 -0.372 0.000 1.422 167 Y CB 0.599 38.824 38.460 -0.391 0.000 1.193 167 Y HN 0.762 nan 8.280 nan 0.000 0.526 168 A N 3.545 126.205 122.820 -0.267 0.000 2.119 168 A HA -0.037 4.285 4.320 0.003 0.000 0.217 168 A C 1.668 179.007 177.584 -0.408 0.000 1.153 168 A CA 1.402 53.316 52.037 -0.205 0.000 0.692 168 A CB -0.249 18.701 19.000 -0.084 0.000 0.799 168 A HN 0.635 nan 8.150 nan 0.000 0.458 169 S N -0.223 114.886 115.700 -0.986 0.000 2.601 169 S HA 0.204 4.676 4.470 0.003 0.000 0.244 169 S C 0.594 174.735 174.600 -0.764 0.000 1.001 169 S CA -0.044 57.687 58.200 -0.781 0.000 0.984 169 S CB -0.106 62.750 63.200 -0.574 0.000 0.842 169 S HN 0.503 nan 8.310 nan 0.000 0.474 170 S N 1.899 117.183 115.700 -0.692 0.000 2.558 170 S HA 0.042 4.513 4.470 0.003 0.000 0.287 170 S C 1.409 175.961 174.600 -0.079 0.000 1.321 170 S CA -0.121 58.009 58.200 -0.116 0.000 1.048 170 S CB 0.393 63.641 63.200 0.078 0.000 0.844 170 S HN 0.201 nan 8.310 nan 0.000 0.512 171 K N 2.225 122.572 120.400 -0.089 0.000 2.360 171 K HA -0.046 4.276 4.320 0.003 0.000 0.201 171 K C -0.428 175.821 176.600 -0.584 0.000 1.046 171 K CA 1.173 57.232 56.287 -0.379 0.000 0.945 171 K CB -0.271 31.884 32.500 -0.575 0.000 0.750 171 K HN 0.653 nan 8.250 nan 0.000 0.464 172 Y N 1.343 121.749 120.300 0.177 0.000 2.338 172 Y HA 0.175 4.726 4.550 0.003 0.000 0.333 172 Y C 0.080 176.126 175.900 0.244 0.000 0.968 172 Y CA -1.487 56.755 58.100 0.236 0.000 1.123 172 Y CB 1.231 39.866 38.460 0.292 0.000 1.165 172 Y HN -0.010 nan 8.280 nan 0.000 0.452 173 E N 2.879 123.243 120.200 0.273 0.000 2.313 173 E HA 0.479 4.830 4.350 0.003 0.000 0.272 173 E C -0.862 175.780 176.600 0.071 0.000 1.038 173 E CA -0.765 55.715 56.400 0.132 0.000 0.863 173 E CB 1.436 31.179 29.700 0.073 0.000 1.060 173 E HN 0.329 nan 8.360 nan 0.000 0.402 174 I N 3.621 124.103 120.570 -0.147 0.000 2.325 174 I HA 0.053 4.225 4.170 0.003 0.000 0.291 174 I C 0.929 177.010 176.117 -0.060 0.000 1.019 174 I CA -0.356 60.855 61.300 -0.149 0.000 1.302 174 I CB 0.766 38.529 38.000 -0.395 0.000 1.401 174 I HN 0.773 nan 8.210 nan 0.000 0.485 175 L N 4.241 125.465 121.223 0.002 0.000 2.221 175 L HA 0.081 4.423 4.340 0.003 0.000 0.202 175 L C 0.813 177.677 176.870 -0.010 0.000 1.074 175 L CA 0.601 55.440 54.840 -0.002 0.000 0.795 175 L CB -0.076 41.987 42.059 0.007 0.000 0.960 175 L HN 0.799 nan 8.230 nan 0.000 0.458 176 S N -1.100 114.599 115.700 -0.002 0.000 2.588 176 S HA 0.791 5.263 4.470 0.003 0.000 0.269 176 S C -1.158 173.436 174.600 -0.010 0.000 1.157 176 S CA -0.326 57.867 58.200 -0.011 0.000 0.824 176 S CB 2.434 65.632 63.200 -0.004 0.000 1.126 176 S HN 0.089 nan 8.310 nan 0.000 0.464 177 A N 1.536 124.343 122.820 -0.021 0.000 2.497 177 A HA 0.779 5.101 4.320 0.003 0.000 0.280 177 A C -0.273 177.295 177.584 -0.026 0.000 1.065 177 A CA -0.237 51.781 52.037 -0.031 0.000 0.781 177 A CB 0.857 19.826 19.000 -0.051 0.000 1.289 177 A HN 1.752 nan 8.150 nan 0.000 0.415 178 T N -0.120 114.416 114.554 -0.031 0.000 2.908 178 T HA 0.761 5.113 4.350 0.003 0.000 0.290 178 T C -0.725 173.955 174.700 -0.033 0.000 1.034 178 T CA -0.665 61.424 62.100 -0.020 0.000 1.010 178 T CB 1.655 70.517 68.868 -0.009 0.000 1.068 178 T HN 0.933 nan 8.240 nan 0.000 0.481 179 Q N 0.739 120.538 119.800 -0.001 0.000 2.337 179 Q HA 0.565 4.907 4.340 0.003 0.000 0.260 179 Q C -1.520 174.501 176.000 0.035 0.000 0.982 179 Q CA -0.870 54.945 55.803 0.021 0.000 0.734 179 Q CB 1.490 30.290 28.738 0.103 0.000 1.272 179 Q HN 0.619 nan 8.270 nan 0.000 0.461 180 T N 2.106 116.676 114.554 0.027 0.000 2.840 180 T HA 0.359 4.711 4.350 0.003 0.000 0.287 180 T C -0.552 174.169 174.700 0.035 0.000 0.991 180 T CA -0.718 61.398 62.100 0.027 0.000 0.964 180 T CB 1.493 70.371 68.868 0.016 0.000 0.954 180 T HN 0.561 nan 8.240 nan 0.000 0.438 181 R N 2.880 123.403 120.500 0.037 0.000 2.489 181 R HA 0.176 4.517 4.340 0.003 0.000 0.287 181 R C -0.479 175.839 176.300 0.030 0.000 1.053 181 R CA 0.231 56.354 56.100 0.039 0.000 1.036 181 R CB 0.434 30.756 30.300 0.037 0.000 0.966 181 R HN 0.632 nan 8.270 nan 0.000 0.432 182 Q N 2.528 122.347 119.800 0.031 0.000 2.377 182 Q HA 0.441 4.782 4.340 0.003 0.000 0.271 182 Q C -1.361 174.639 176.000 0.001 0.000 1.077 182 Q CA -1.118 54.697 55.803 0.020 0.000 0.820 182 Q CB 3.041 31.798 28.738 0.031 0.000 1.347 182 Q HN 0.368 nan 8.270 nan 0.000 0.444 183 V N 2.676 122.569 119.914 -0.035 0.000 2.407 183 V HA 0.279 4.401 4.120 0.003 0.000 0.291 183 V C -0.589 175.372 176.094 -0.222 0.000 1.018 183 V CA -0.799 61.427 62.300 -0.123 0.000 0.842 183 V CB 1.464 33.229 31.823 -0.097 0.000 0.996 183 V HN 0.647 nan 8.190 nan 0.000 0.426 184 Q N 3.638 123.245 119.800 -0.322 0.000 2.266 184 Q HA 0.584 4.926 4.340 0.003 0.000 0.261 184 Q C -1.001 174.526 176.000 -0.787 0.000 0.985 184 Q CA -0.555 54.969 55.803 -0.465 0.000 0.873 184 Q CB 2.535 31.038 28.738 -0.393 0.000 1.306 184 Q HN 0.711 nan 8.270 nan 0.000 0.447 185 H N 1.719 120.479 119.070 -0.516 0.000 2.658 185 H HA 0.371 4.928 4.556 0.003 0.000 0.337 185 H C -0.878 174.150 175.328 -0.500 0.000 1.009 185 H CA -0.281 55.546 56.048 -0.369 0.000 1.231 185 H CB 0.927 30.590 29.762 -0.166 0.000 1.508 185 H HN 0.504 nan 8.280 nan 0.000 0.517 186 Y N 0.048 120.428 120.300 0.133 0.000 2.568 186 Y HA 0.136 4.687 4.550 0.003 0.000 0.327 186 Y C 1.630 177.559 175.900 0.049 0.000 1.163 186 Y CA -0.826 57.297 58.100 0.038 0.000 1.219 186 Y CB 1.282 39.698 38.460 -0.073 0.000 1.308 186 Y HN 0.487 nan 8.280 nan 0.000 0.503 187 S N -0.590 115.231 115.700 0.202 0.000 2.406 187 S HA -0.141 4.331 4.470 0.003 0.000 0.224 187 S C 1.962 176.613 174.600 0.085 0.000 1.030 187 S CA 1.025 59.290 58.200 0.109 0.000 0.958 187 S CB -0.624 62.622 63.200 0.077 0.000 0.811 187 S HN 0.900 nan 8.310 nan 0.000 0.489 188 C N 0.975 120.320 119.300 0.076 0.000 2.413 188 C HA 0.077 4.539 4.460 0.003 0.000 0.277 188 C C 1.208 176.246 174.990 0.081 0.000 1.265 188 C CA -1.222 57.825 59.018 0.049 0.000 1.752 188 C CB -1.744 25.997 27.740 0.002 0.000 1.998 188 C HN 0.478 nan 8.230 nan 0.000 0.489 189 C N 2.249 121.630 119.300 0.134 0.000 2.340 189 C HA 0.449 4.911 4.460 0.003 0.000 0.323 189 C C -0.580 174.522 174.990 0.186 0.000 1.260 189 C CA -0.746 58.382 59.018 0.184 0.000 1.464 189 C CB 1.050 28.965 27.740 0.292 0.000 2.156 189 C HN 0.461 nan 8.230 nan 0.000 0.476 190 P HA -0.094 nan 4.420 nan 0.000 0.222 190 P C 0.328 177.693 177.300 0.108 0.000 1.147 190 P CA 1.404 64.585 63.100 0.135 0.000 0.790 190 P CB 0.250 32.038 31.700 0.147 0.000 0.780 191 E N 1.624 121.835 120.200 0.018 0.000 2.277 191 E HA 0.324 4.675 4.350 0.003 0.000 0.274 191 E C -2.595 173.680 176.600 -0.540 0.000 1.022 191 E CA -3.004 53.147 56.400 -0.416 0.000 0.853 191 E CB 0.530 29.929 29.700 -0.501 0.000 1.086 191 E HN 0.106 nan 8.360 nan 0.000 0.397 192 P HA 0.156 nan 4.420 nan 0.000 0.275 192 P C -1.257 175.572 177.300 -0.785 0.000 1.228 192 P CA -0.174 62.557 63.100 -0.614 0.000 0.786 192 P CB 0.196 31.615 31.700 -0.469 0.000 0.927 193 Y N 1.878 121.993 120.300 -0.309 0.000 2.331 193 Y HA 0.341 4.893 4.550 0.002 0.000 0.334 193 Y C 0.356 176.206 175.900 -0.084 0.000 0.960 193 Y CA -0.867 57.162 58.100 -0.118 0.000 1.130 193 Y CB 1.401 39.883 38.460 0.037 0.000 1.164 193 Y HN 0.127 nan 8.280 nan 0.000 0.458 194 I N 3.694 124.317 120.570 0.089 0.000 2.377 194 I HA 0.364 4.536 4.170 0.003 0.000 0.293 194 I C -0.371 175.838 176.117 0.153 0.000 0.987 194 I CA -1.156 60.190 61.300 0.076 0.000 1.185 194 I CB 1.123 39.148 38.000 0.040 0.000 1.341 194 I HN 0.697 nan 8.210 nan 0.000 0.455 195 D N 4.172 124.640 120.400 0.115 0.000 2.559 195 D HA 0.605 5.247 4.640 0.003 0.000 0.250 195 D C -1.313 175.025 176.300 0.063 0.000 1.135 195 D CA -0.652 53.397 54.000 0.081 0.000 0.955 195 D CB 2.067 42.899 40.800 0.054 0.000 1.442 195 D HN 0.118 nan 8.370 nan 0.000 0.471 196 V N 1.435 121.392 119.914 0.072 0.000 2.334 196 V HA 0.372 4.493 4.120 0.003 0.000 0.281 196 V C -0.363 175.780 176.094 0.081 0.000 1.016 196 V CA -0.905 61.454 62.300 0.097 0.000 0.832 196 V CB 0.843 32.760 31.823 0.157 0.000 0.999 196 V HN 0.591 nan 8.190 nan 0.000 0.439 197 N N 4.017 122.736 118.700 0.031 0.000 2.420 197 N HA 0.241 4.983 4.740 0.003 0.000 0.262 197 N C -0.786 174.696 175.510 -0.047 0.000 1.144 197 N CA -0.209 52.834 53.050 -0.011 0.000 0.952 197 N CB 1.003 39.488 38.487 -0.004 0.000 1.081 197 N HN 0.610 nan 8.380 nan 0.000 0.480 198 L N 5.113 126.267 121.223 -0.115 0.000 2.255 198 L HA 0.469 4.811 4.340 0.003 0.000 0.289 198 L C -1.168 175.599 176.870 -0.171 0.000 1.046 198 L CA -0.456 54.245 54.840 -0.231 0.000 0.816 198 L CB 0.940 42.709 42.059 -0.483 0.000 1.197 198 L HN 0.236 nan 8.230 nan 0.000 0.427 199 V N 6.266 126.119 119.914 -0.102 0.000 2.378 199 V HA 0.489 4.611 4.120 0.003 0.000 0.288 199 V C -0.478 175.608 176.094 -0.013 0.000 1.016 199 V CA -0.602 61.677 62.300 -0.036 0.000 0.840 199 V CB 1.724 33.541 31.823 -0.010 0.000 0.994 199 V HN 0.591 nan 8.190 nan 0.000 0.431 200 V N 2.255 122.196 119.914 0.046 0.000 2.448 200 V HA 0.663 4.785 4.120 0.003 0.000 0.295 200 V C -0.452 175.782 176.094 0.234 0.000 1.025 200 V CA -0.822 61.541 62.300 0.105 0.000 0.859 200 V CB 1.669 33.536 31.823 0.073 0.000 0.988 200 V HN 0.742 nan 8.190 nan 0.000 0.431 201 K N 5.131 125.633 120.400 0.170 0.000 2.265 201 K HA 0.676 4.998 4.320 0.003 0.000 0.267 201 K C -1.348 175.370 176.600 0.196 0.000 0.994 201 K CA -0.403 55.958 56.287 0.125 0.000 0.860 201 K CB 1.511 34.031 32.500 0.035 0.000 1.099 201 K HN 0.879 nan 8.250 nan 0.000 0.448 202 F N 1.341 121.289 119.950 -0.003 0.000 2.662 202 F HA 0.643 5.171 4.527 0.003 0.000 0.312 202 F C -1.000 174.835 175.800 0.058 0.000 1.113 202 F CA -1.269 56.742 58.000 0.017 0.000 0.951 202 F CB 1.153 40.168 39.000 0.024 0.000 1.344 202 F HN 0.454 nan 8.300 nan 0.000 0.462 203 R N -0.108 120.496 120.500 0.174 0.000 2.781 203 R HA 0.461 4.803 4.340 0.003 0.000 0.269 203 R C -1.598 174.904 176.300 0.335 0.000 1.025 203 R CA -1.093 55.082 56.100 0.125 0.000 0.914 203 R CB 1.543 31.861 30.300 0.031 0.000 1.236 203 R HN 0.746 nan 8.270 nan 0.000 0.465 204 E N 1.517 121.870 120.200 0.255 0.000 2.493 204 E HA 0.107 4.459 4.350 0.003 0.000 0.255 204 E C -0.425 176.192 176.600 0.029 0.000 0.999 204 E CA 0.609 57.064 56.400 0.091 0.000 0.934 204 E CB 0.498 30.223 29.700 0.041 0.000 0.940 204 E HN 0.326 nan 8.360 nan 0.000 0.473 205 R N 0.000 120.487 120.500 -0.022 0.000 2.786 205 R HA 0.000 4.342 4.340 0.003 0.000 0.208 205 R CA 0.000 56.081 56.100 -0.032 0.000 0.921 205 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535