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 3mml_1_E DATA FIRST_RESID 2 DATA SEQUENCE GTTLEVLRTG PLALVEDLGR PGLAHXGVTR SGAADRRSHT LANRLVANPG DATA SEQUENCE ESATIEVTFG GFSARVCGGD VAIAVTGADT DPAVNGIPFG TNSIHHVHDG DATA SEQUENCE QVISLGAPHS GLRSYLAVRG GIDVTPVLGS RSYDVXSAIG PSPLRPGDVL DATA SEQUENCE PVGEHTDEFP ELDQAPVAAI AEDVVELQVV PGPRDDWFVD PDILVRTNWL DATA SEQUENCE VTNRSDRVGX RLVGXPLEYR NPDRQLPSEG ATRGAIQVPP NGFPVILGPD DATA SEQUENCE HPVTGGYPVI GVVTEEDIDK LGQVRPGQTV RLHWAYPRRP FE 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.919 174.900 0.031 0.000 0.946 2 G CA 0.000 45.113 45.100 0.021 0.000 0.502 3 T N 1.677 116.257 114.554 0.044 0.000 2.856 3 T HA 0.695 5.045 4.350 -0.000 0.000 0.292 3 T C 0.589 175.321 174.700 0.052 0.000 0.980 3 T CA 0.290 62.423 62.100 0.056 0.000 1.091 3 T CB 1.207 70.124 68.868 0.082 0.000 0.936 3 T HN 1.067 nan 8.240 nan 0.000 0.503 4 T N 0.529 115.112 114.554 0.048 0.000 2.901 4 T HA 0.731 5.081 4.350 -0.000 0.000 0.293 4 T C -0.948 173.782 174.700 0.050 0.000 1.084 4 T CA -1.061 61.066 62.100 0.046 0.000 1.008 4 T CB 0.971 69.861 68.868 0.038 0.000 1.170 4 T HN 0.371 nan 8.240 nan 0.000 0.509 5 L N 1.431 122.689 121.223 0.058 0.000 2.319 5 L HA 0.524 4.864 4.340 -0.000 0.000 0.281 5 L C 0.115 177.021 176.870 0.059 0.000 1.005 5 L CA -0.764 54.117 54.840 0.069 0.000 0.828 5 L CB 1.689 43.813 42.059 0.108 0.000 1.227 5 L HN 0.815 nan 8.230 nan 0.000 0.415 6 E N 3.599 123.818 120.200 0.031 0.000 2.115 6 E HA 0.280 4.630 4.350 -0.000 0.000 0.282 6 E C -0.979 175.605 176.600 -0.027 0.000 0.987 6 E CA -0.721 55.685 56.400 0.010 0.000 0.797 6 E CB 1.696 31.397 29.700 0.001 0.000 1.086 6 E HN 0.326 nan 8.360 nan 0.000 0.397 7 V N 7.086 126.982 119.914 -0.029 0.000 2.485 7 V HA -0.034 4.086 4.120 -0.000 0.000 0.287 7 V C 1.261 177.267 176.094 -0.147 0.000 1.022 7 V CA 0.412 62.638 62.300 -0.123 0.000 1.067 7 V CB 0.609 32.420 31.823 -0.019 0.000 0.967 7 V HN 0.802 nan 8.190 nan 0.000 0.479 8 L N 4.014 125.101 121.223 -0.228 0.000 2.357 8 L HA 0.367 4.707 4.340 -0.000 0.000 0.211 8 L C 1.076 177.851 176.870 -0.157 0.000 1.075 8 L CA 0.466 55.211 54.840 -0.158 0.000 0.830 8 L CB 0.121 42.097 42.059 -0.138 0.000 0.996 8 L HN 0.610 nan 8.230 nan 0.000 0.467 9 R N -0.844 119.512 120.500 -0.240 0.000 2.629 9 R HA 0.225 4.565 4.340 -0.000 0.000 0.266 9 R C 0.080 176.254 176.300 -0.209 0.000 1.051 9 R CA 0.433 56.432 56.100 -0.168 0.000 0.895 9 R CB 1.558 31.779 30.300 -0.133 0.000 1.246 9 R HN -0.013 nan 8.270 nan 0.000 0.459 10 T N -0.595 113.938 114.554 -0.035 0.000 2.999 10 T HA 0.421 4.771 4.350 -0.000 0.000 0.247 10 T C 0.978 175.791 174.700 0.189 0.000 1.012 10 T CA 0.473 62.662 62.100 0.147 0.000 1.048 10 T CB 0.265 69.218 68.868 0.140 0.000 1.020 10 T HN 1.065 nan 8.240 nan 0.000 0.478 11 G N 2.103 110.959 108.800 0.094 0.000 2.760 11 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.246 11 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.246 11 G C -1.992 172.960 174.900 0.086 0.000 1.359 11 G CA -0.383 44.772 45.100 0.093 0.000 0.861 11 G HN 0.209 nan 8.290 nan 0.000 0.541 12 P HA 0.078 nan 4.420 nan 0.000 0.216 12 P C 0.636 177.990 177.300 0.089 0.000 1.154 12 P CA 1.635 64.790 63.100 0.092 0.000 0.865 12 P CB 0.125 31.918 31.700 0.156 0.000 0.789 13 L N -2.288 118.991 121.223 0.093 0.000 2.737 13 L HA 0.597 4.937 4.340 -0.000 0.000 0.261 13 L C -1.666 175.217 176.870 0.021 0.000 0.949 13 L CA -0.860 54.012 54.840 0.054 0.000 0.952 13 L CB 1.194 43.288 42.059 0.058 0.000 1.337 13 L HN -0.199 nan 8.230 nan 0.000 0.430 14 A N 6.211 129.040 122.820 0.015 0.000 2.291 14 A HA 0.858 5.178 4.320 -0.000 0.000 0.311 14 A C -1.330 176.212 177.584 -0.070 0.000 1.224 14 A CA -0.380 51.631 52.037 -0.043 0.000 0.821 14 A CB 0.597 19.637 19.000 0.066 0.000 1.172 14 A HN 0.620 nan 8.150 nan 0.000 0.494 15 L N 2.644 123.809 121.223 -0.096 0.000 2.354 15 L HA 0.532 4.872 4.340 -0.000 0.000 0.269 15 L C -0.476 176.365 176.870 -0.047 0.000 1.005 15 L CA -1.254 53.554 54.840 -0.053 0.000 0.819 15 L CB 2.084 44.161 42.059 0.031 0.000 1.311 15 L HN 0.370 nan 8.230 nan 0.000 0.423 16 V N 2.095 122.004 119.914 -0.008 0.000 2.488 16 V HA 0.291 4.411 4.120 -0.000 0.000 0.277 16 V C -0.012 176.111 176.094 0.048 0.000 1.046 16 V CA -0.288 62.020 62.300 0.014 0.000 0.986 16 V CB 0.813 32.651 31.823 0.025 0.000 0.989 16 V HN 0.648 nan 8.190 nan 0.000 0.475 17 E N 3.488 123.718 120.200 0.050 0.000 2.367 17 E HA 0.573 4.923 4.350 -0.000 0.000 0.273 17 E C -1.027 175.549 176.600 -0.040 0.000 0.903 17 E CA -0.578 55.830 56.400 0.013 0.000 0.764 17 E CB 2.917 32.636 29.700 0.031 0.000 1.252 17 E HN 0.904 nan 8.360 nan 0.000 0.446 18 D N -0.367 119.934 120.400 -0.165 0.000 3.402 18 D HA 0.189 4.829 4.640 -0.000 0.000 0.287 18 D C 0.729 176.821 176.300 -0.346 0.000 1.365 18 D CA -0.629 53.236 54.000 -0.225 0.000 1.012 18 D CB 0.073 40.883 40.800 0.018 0.000 1.325 18 D HN 0.284 nan 8.370 nan 0.000 0.627 19 L N -0.133 121.013 121.223 -0.129 0.000 2.599 19 L HA 0.452 4.792 4.340 -0.000 0.000 0.230 19 L C 1.271 178.097 176.870 -0.073 0.000 1.141 19 L CA 0.644 55.426 54.840 -0.097 0.000 0.877 19 L CB -0.993 41.061 42.059 -0.009 0.000 1.009 19 L HN 0.799 nan 8.230 nan 0.000 0.447 20 G N 1.661 110.420 108.800 -0.069 0.000 2.660 20 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.247 20 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.247 20 G C -0.231 174.648 174.900 -0.035 0.000 1.328 20 G CA -0.341 44.726 45.100 -0.055 0.000 0.884 20 G HN 0.443 nan 8.290 nan 0.000 0.531 21 R N 0.059 120.535 120.500 -0.040 0.000 2.860 21 R HA 0.471 4.811 4.340 -0.000 0.000 0.282 21 R C -2.463 173.819 176.300 -0.029 0.000 1.408 21 R CA -1.444 54.636 56.100 -0.032 0.000 1.636 21 R CB 1.592 31.868 30.300 -0.041 0.000 1.187 21 R HN 0.502 nan 8.270 nan 0.000 0.611 22 P HA 0.063 nan 4.420 nan 0.000 0.273 22 P C 0.584 177.894 177.300 0.016 0.000 1.250 22 P CA 0.612 63.711 63.100 -0.001 0.000 0.793 22 P CB 0.722 32.426 31.700 0.006 0.000 1.011 23 G N 0.295 109.113 108.800 0.030 0.000 2.160 23 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.251 23 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.251 23 G C 0.401 175.376 174.900 0.125 0.000 1.008 23 G CA 0.300 45.444 45.100 0.074 0.000 0.724 23 G HN 0.497 nan 8.290 nan 0.000 0.514 24 L N -0.547 120.680 121.223 0.007 0.000 2.818 24 L HA 0.427 4.767 4.340 -0.000 0.000 0.243 24 L C 2.562 179.276 176.870 -0.259 0.000 1.185 24 L CA 0.439 55.174 54.840 -0.175 0.000 0.988 24 L CB -0.027 41.932 42.059 -0.167 0.000 1.292 24 L HN 0.283 nan 8.230 nan 0.000 0.519 25 A N 0.123 122.893 122.820 -0.083 0.000 1.978 25 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 25 A C 1.403 178.942 177.584 -0.075 0.000 1.170 25 A CA 0.967 52.967 52.037 -0.060 0.000 0.636 25 A CB -0.792 18.214 19.000 0.011 0.000 0.810 25 A HN 0.595 nan 8.150 nan 0.000 0.448 29 V N 1.524 121.347 119.914 -0.152 0.000 2.370 29 V HA 0.574 4.694 4.120 -0.000 0.000 0.279 29 V C 0.812 176.815 176.094 -0.152 0.000 1.029 29 V CA -0.315 61.896 62.300 -0.148 0.000 0.870 29 V CB 1.363 33.099 31.823 -0.145 0.000 0.984 29 V HN 0.198 nan 8.190 nan 0.000 0.451 30 T N 3.858 118.303 114.554 -0.181 0.000 2.868 30 T HA 0.140 4.490 4.350 -0.000 0.000 0.292 30 T C 1.312 175.908 174.700 -0.173 0.000 1.028 30 T CA -0.106 61.855 62.100 -0.233 0.000 1.059 30 T CB 0.609 69.241 68.868 -0.393 0.000 0.991 30 T HN 0.791 nan 8.240 nan 0.000 0.531 31 R N 2.101 122.516 120.500 -0.142 0.000 2.096 31 R HA -0.043 4.297 4.340 -0.000 0.000 0.235 31 R C 1.416 177.662 176.300 -0.089 0.000 1.127 31 R CA 1.452 57.502 56.100 -0.083 0.000 0.968 31 R CB -0.447 29.833 30.300 -0.034 0.000 0.861 31 R HN 0.797 nan 8.270 nan 0.000 0.440 32 S N -2.434 113.200 115.700 -0.111 0.000 3.583 32 S HA -0.159 4.311 4.470 -0.000 0.000 0.629 32 S C 0.217 174.776 174.600 -0.068 0.000 2.549 32 S CA 1.834 59.976 58.200 -0.097 0.000 3.665 32 S CB -1.649 61.482 63.200 -0.116 0.000 0.265 32 S HN 1.318 nan 8.310 nan 0.000 1.206 33 G N -0.092 108.666 108.800 -0.069 0.000 2.710 33 G HA2 0.416 4.376 3.960 -0.000 0.000 0.668 33 G HA3 0.416 4.376 3.960 -0.000 0.000 0.668 33 G C 0.196 175.043 174.900 -0.088 0.000 1.320 33 G CA 0.447 45.489 45.100 -0.096 0.000 0.860 33 G HN 2.228 nan 8.290 nan 0.000 0.538 34 A N -0.037 122.676 122.820 -0.177 0.000 2.567 34 A HA 0.634 4.954 4.320 -0.000 0.000 0.240 34 A C 1.853 179.428 177.584 -0.015 0.000 1.053 34 A CA 1.345 53.328 52.037 -0.089 0.000 0.755 34 A CB 0.173 18.960 19.000 -0.354 0.000 0.978 34 A HN 2.539 nan 8.150 nan 0.000 0.507 35 A N 1.929 124.807 122.820 0.096 0.000 1.969 35 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 35 A C 1.032 178.647 177.584 0.051 0.000 1.169 35 A CA 1.754 53.833 52.037 0.069 0.000 0.635 35 A CB -0.086 18.960 19.000 0.077 0.000 0.810 35 A HN 0.795 nan 8.150 nan 0.000 0.445 36 D N -1.150 119.295 120.400 0.076 0.000 2.458 36 D HA 0.309 4.949 4.640 -0.000 0.000 0.258 36 D C 1.038 177.215 176.300 -0.205 0.000 1.134 36 D CA -0.476 53.511 54.000 -0.021 0.000 0.915 36 D CB 0.273 41.127 40.800 0.090 0.000 1.028 36 D HN 0.208 nan 8.370 nan 0.000 0.508 37 R N 1.583 122.004 120.500 -0.132 0.000 2.081 37 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 37 R C 2.210 178.449 176.300 -0.102 0.000 1.131 37 R CA 0.990 57.018 56.100 -0.119 0.000 0.960 37 R CB -0.067 30.196 30.300 -0.062 0.000 0.856 37 R HN 0.384 nan 8.270 nan 0.000 0.436 38 R N 0.763 121.210 120.500 -0.089 0.000 2.096 38 R HA -0.039 4.301 4.340 -0.000 0.000 0.235 38 R C 1.742 177.978 176.300 -0.107 0.000 1.127 38 R CA 1.986 58.042 56.100 -0.073 0.000 0.968 38 R CB -0.553 29.721 30.300 -0.042 0.000 0.861 38 R HN 0.035 nan 8.270 nan 0.000 0.440 39 S N 0.521 116.125 115.700 -0.160 0.000 2.357 39 S HA -0.134 4.336 4.470 -0.000 0.000 0.221 39 S C 1.697 176.128 174.600 -0.282 0.000 1.031 39 S CA 1.318 59.420 58.200 -0.164 0.000 0.982 39 S CB -0.523 62.633 63.200 -0.072 0.000 0.853 39 S HN 0.707 nan 8.310 nan 0.000 0.458 40 H N 1.396 120.047 119.070 -0.698 0.000 2.319 40 H HA -0.079 4.477 4.556 -0.000 0.000 0.299 40 H C 2.096 177.282 175.328 -0.236 0.000 1.092 40 H CA 2.324 58.012 56.048 -0.600 0.000 1.302 40 H CB -0.687 28.671 29.762 -0.673 0.000 1.373 40 H HN 0.197 nan 8.280 nan 0.000 0.497 41 T N 0.906 115.294 114.554 -0.277 0.000 2.746 41 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 41 T C 2.014 176.606 174.700 -0.180 0.000 1.039 41 T CA 1.207 63.179 62.100 -0.214 0.000 1.142 41 T CB -0.438 68.387 68.868 -0.072 0.000 0.866 41 T HN 0.226 nan 8.240 nan 0.000 0.444 42 L N 1.480 122.623 121.223 -0.134 0.000 2.012 42 L HA 0.020 4.360 4.340 -0.000 0.000 0.210 42 L C 2.606 179.425 176.870 -0.085 0.000 1.073 42 L CA 2.005 56.796 54.840 -0.083 0.000 0.748 42 L CB -1.114 40.916 42.059 -0.049 0.000 0.891 42 L HN 0.222 nan 8.230 nan 0.000 0.431 43 A N -0.366 122.389 122.820 -0.107 0.000 1.883 43 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 43 A C 2.142 179.656 177.584 -0.117 0.000 1.186 43 A CA 2.083 54.075 52.037 -0.075 0.000 0.624 43 A CB -0.881 18.098 19.000 -0.034 0.000 0.822 43 A HN 0.624 nan 8.150 nan 0.000 0.444 44 N N -0.585 117.994 118.700 -0.203 0.000 2.120 44 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 44 N C 1.864 177.292 175.510 -0.137 0.000 1.024 44 N CA 1.206 54.140 53.050 -0.193 0.000 0.852 44 N CB -0.421 37.915 38.487 -0.252 0.000 1.003 44 N HN 0.508 nan 8.380 nan 0.000 0.424 45 R N 0.582 121.018 120.500 -0.107 0.000 2.096 45 R HA 0.026 4.366 4.340 -0.000 0.000 0.235 45 R C 2.192 178.476 176.300 -0.027 0.000 1.127 45 R CA 0.716 56.781 56.100 -0.059 0.000 0.968 45 R CB -0.239 30.037 30.300 -0.041 0.000 0.861 45 R HN 0.208 nan 8.270 nan 0.000 0.440 46 L N 0.343 121.553 121.223 -0.023 0.000 2.191 46 L HA -0.113 4.227 4.340 -0.000 0.000 0.212 46 L C 1.930 178.820 176.870 0.034 0.000 1.103 46 L CA 0.812 55.665 54.840 0.023 0.000 0.769 46 L CB -0.123 41.951 42.059 0.025 0.000 0.908 46 L HN 0.165 nan 8.230 nan 0.000 0.438 47 V N -4.034 115.832 119.914 -0.080 0.000 3.542 47 V HA 0.494 4.614 4.120 -0.000 0.000 0.296 47 V C 1.200 177.005 176.094 -0.482 0.000 1.364 47 V CA 0.026 62.184 62.300 -0.237 0.000 1.118 47 V CB -0.242 31.422 31.823 -0.265 0.000 0.972 47 V HN 0.306 nan 8.190 nan 0.000 0.430 48 A N 0.402 123.081 122.820 -0.236 0.000 2.822 48 A HA -0.213 4.107 4.320 -0.000 0.000 0.287 48 A C 0.268 177.722 177.584 -0.216 0.000 1.479 48 A CA 1.140 53.063 52.037 -0.190 0.000 0.779 48 A CB -2.873 16.056 19.000 -0.119 0.000 1.022 48 A HN 0.698 nan 8.150 nan 0.000 0.532 49 N N 0.690 119.272 118.700 -0.196 0.000 2.515 49 N HA 0.566 5.306 4.740 -0.000 0.000 0.279 49 N C -2.072 173.381 175.510 -0.096 0.000 1.164 49 N CA -1.238 51.720 53.050 -0.152 0.000 0.982 49 N CB 0.486 38.881 38.487 -0.155 0.000 1.170 49 N HN 0.413 nan 8.380 nan 0.000 0.474 50 P HA 0.065 nan 4.420 nan 0.000 0.269 50 P C 0.738 178.012 177.300 -0.045 0.000 1.215 50 P CA -0.201 62.875 63.100 -0.040 0.000 0.780 50 P CB 0.437 32.124 31.700 -0.021 0.000 0.898 51 G N 2.106 110.886 108.800 -0.032 0.000 2.479 51 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 51 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 51 G C 0.965 175.880 174.900 0.025 0.000 1.115 51 G CA 0.597 45.682 45.100 -0.025 0.000 0.757 51 G HN 0.560 nan 8.290 nan 0.000 0.560 52 E N 0.781 120.998 120.200 0.028 0.000 2.358 52 E HA 0.116 4.466 4.350 -0.000 0.000 0.195 52 E C 1.296 177.936 176.600 0.067 0.000 1.010 52 E CA 0.015 56.446 56.400 0.052 0.000 0.856 52 E CB 0.063 29.780 29.700 0.028 0.000 0.795 52 E HN 0.199 nan 8.360 nan 0.000 0.504 53 S N 1.054 116.774 115.700 0.033 0.000 2.558 53 S HA 0.259 4.729 4.470 -0.000 0.000 0.288 53 S C 0.224 174.882 174.600 0.096 0.000 1.318 53 S CA -0.212 58.004 58.200 0.026 0.000 1.056 53 S CB 0.612 63.793 63.200 -0.032 0.000 0.853 53 S HN 0.376 nan 8.310 nan 0.000 0.505 54 A N 2.988 125.861 122.820 0.087 0.000 2.327 54 A HA 0.619 4.939 4.320 -0.000 0.000 0.283 54 A C 0.678 178.332 177.584 0.117 0.000 1.127 54 A CA -0.552 51.566 52.037 0.135 0.000 0.810 54 A CB 0.248 19.295 19.000 0.078 0.000 1.066 54 A HN 0.826 nan 8.150 nan 0.000 0.492 55 T N -0.809 113.863 114.554 0.197 0.000 2.905 55 T HA 0.731 5.081 4.350 -0.000 0.000 0.283 55 T C -0.289 174.462 174.700 0.086 0.000 1.031 55 T CA -0.608 61.578 62.100 0.143 0.000 1.002 55 T CB 0.758 69.781 68.868 0.259 0.000 1.200 55 T HN 0.381 nan 8.240 nan 0.000 0.560 56 I N 1.139 121.696 120.570 -0.022 0.000 2.330 56 I HA 0.333 4.503 4.170 -0.000 0.000 0.289 56 I C 0.296 176.267 176.117 -0.244 0.000 1.001 56 I CA -0.609 60.577 61.300 -0.189 0.000 1.193 56 I CB 1.445 39.174 38.000 -0.451 0.000 1.345 56 I HN 0.746 nan 8.210 nan 0.000 0.461 57 E N 6.585 126.640 120.200 -0.241 0.000 2.105 57 E HA 0.354 4.704 4.350 -0.000 0.000 0.285 57 E C -1.318 175.049 176.600 -0.388 0.000 1.055 57 E CA -0.467 55.653 56.400 -0.468 0.000 0.843 57 E CB 1.032 30.592 29.700 -0.233 0.000 1.067 57 E HN 0.361 nan 8.360 nan 0.000 0.398 58 V N 4.450 124.103 119.914 -0.433 0.000 2.435 58 V HA 0.276 4.396 4.120 -0.000 0.000 0.290 58 V C -0.047 175.927 176.094 -0.200 0.000 1.030 58 V CA -0.668 61.478 62.300 -0.256 0.000 0.881 58 V CB 1.889 33.583 31.823 -0.214 0.000 0.983 58 V HN 0.708 nan 8.190 nan 0.000 0.445 59 T N 4.784 119.285 114.554 -0.090 0.000 2.771 59 T HA 0.544 4.894 4.350 -0.000 0.000 0.281 59 T C 0.143 174.894 174.700 0.085 0.000 0.982 59 T CA -0.160 61.891 62.100 -0.082 0.000 0.978 59 T CB 0.313 69.167 68.868 -0.023 0.000 0.930 59 T HN 0.546 nan 8.240 nan 0.000 0.447 60 F N 1.393 121.320 119.950 -0.039 0.000 3.006 60 F HA -0.204 4.323 4.527 -0.000 0.000 0.289 60 F C 1.513 177.305 175.800 -0.014 0.000 0.772 60 F CA 1.340 59.327 58.000 -0.022 0.000 1.162 60 F CB -2.125 36.868 39.000 -0.011 0.000 1.382 60 F HN 1.281 nan 8.300 nan 0.000 0.406 61 G N -0.722 108.141 108.800 0.105 0.000 2.569 61 G HA2 0.250 4.210 3.960 -0.000 0.000 0.259 61 G HA3 0.250 4.210 3.960 -0.000 0.000 0.259 61 G C 1.373 176.345 174.900 0.120 0.000 1.263 61 G CA 0.941 46.092 45.100 0.084 0.000 0.928 61 G HN 2.004 nan 8.290 nan 0.000 0.572 62 G N -1.965 106.898 108.800 0.104 0.000 2.159 62 G HA2 0.033 3.993 3.960 -0.000 0.000 0.256 62 G HA3 0.033 3.993 3.960 -0.000 0.000 0.256 62 G C 0.437 175.401 174.900 0.107 0.000 0.977 62 G CA 0.849 46.002 45.100 0.088 0.000 0.652 62 G HN 1.986 nan 8.290 nan 0.000 0.531 63 F N 2.427 122.379 119.950 0.002 0.000 2.410 63 F HA 0.653 5.180 4.527 -0.000 0.000 0.348 63 F C 0.325 176.131 175.800 0.010 0.000 1.106 63 F CA -0.069 57.931 58.000 0.001 0.000 1.163 63 F CB 1.411 40.407 39.000 -0.007 0.000 1.129 63 F HN 0.048 nan 8.300 nan 0.000 0.516 64 S N 3.846 119.122 115.700 -0.706 0.000 2.536 64 S HA 0.912 5.382 4.470 -0.000 0.000 0.287 64 S C -1.169 173.010 174.600 -0.701 0.000 1.101 64 S CA -0.647 57.267 58.200 -0.477 0.000 0.950 64 S CB 1.708 64.768 63.200 -0.234 0.000 1.056 64 S HN 0.930 nan 8.310 nan 0.000 0.481 65 A N 2.144 124.768 122.820 -0.326 0.000 2.520 65 A HA 0.765 5.085 4.320 -0.000 0.000 0.298 65 A C -0.865 176.695 177.584 -0.041 0.000 1.051 65 A CA -0.749 51.184 52.037 -0.174 0.000 0.690 65 A CB 1.376 20.374 19.000 -0.003 0.000 1.281 65 A HN 0.738 nan 8.150 nan 0.000 0.402 66 R N 1.809 122.293 120.500 -0.026 0.000 2.368 66 R HA 0.607 4.947 4.340 -0.000 0.000 0.302 66 R C -1.114 175.203 176.300 0.028 0.000 1.002 66 R CA -0.375 55.729 56.100 0.007 0.000 0.929 66 R CB 1.197 31.497 30.300 -0.000 0.000 1.073 66 R HN 0.517 nan 8.270 nan 0.000 0.464 67 V N 4.582 124.520 119.914 0.041 0.000 2.498 67 V HA 0.242 4.362 4.120 -0.000 0.000 0.279 67 V C -0.236 175.886 176.094 0.046 0.000 1.048 67 V CA -0.316 62.014 62.300 0.049 0.000 0.967 67 V CB 1.004 32.860 31.823 0.055 0.000 0.988 67 V HN 0.838 nan 8.190 nan 0.000 0.473 68 C N 2.931 122.257 119.300 0.044 0.000 2.698 68 C HA 0.818 5.278 4.460 -0.000 0.000 0.309 68 C C 1.128 176.143 174.990 0.042 0.000 1.186 68 C CA -0.148 58.894 59.018 0.039 0.000 1.474 68 C CB 0.776 28.534 27.740 0.030 0.000 2.020 68 C HN 1.258 nan 8.230 nan 0.000 0.474 69 G N 0.941 109.764 108.800 0.039 0.000 2.176 69 G HA2 0.359 4.319 3.960 -0.000 0.000 0.253 69 G HA3 0.359 4.319 3.960 -0.000 0.000 0.253 69 G C 0.337 175.264 174.900 0.045 0.000 0.979 69 G CA 0.244 45.365 45.100 0.037 0.000 0.641 69 G HN 2.356 nan 8.290 nan 0.000 0.530 70 G N -1.257 107.579 108.800 0.059 0.000 2.315 70 G HA2 0.509 4.469 3.960 -0.000 0.000 0.294 70 G HA3 0.509 4.469 3.960 -0.000 0.000 0.294 70 G C -1.969 172.990 174.900 0.098 0.000 1.300 70 G CA 0.083 45.228 45.100 0.074 0.000 0.843 70 G HN 0.316 nan 8.290 nan 0.000 0.527 71 D N -0.138 120.335 120.400 0.122 0.000 2.264 71 D HA 0.564 5.204 4.640 -0.000 0.000 0.249 71 D C 0.547 176.919 176.300 0.120 0.000 1.070 71 D CA 0.140 54.222 54.000 0.137 0.000 0.912 71 D CB 1.892 42.802 40.800 0.183 0.000 1.193 71 D HN 0.913 nan 8.370 nan 0.000 0.427 72 V N -1.812 118.138 119.914 0.060 0.000 2.962 72 V HA 0.916 5.036 4.120 -0.000 0.000 0.313 72 V C -0.664 175.368 176.094 -0.104 0.000 1.099 72 V CA -1.255 61.043 62.300 -0.003 0.000 0.971 72 V CB 1.660 33.468 31.823 -0.025 0.000 1.028 72 V HN 0.571 nan 8.190 nan 0.000 0.430 73 A N 4.453 127.153 122.820 -0.200 0.000 2.305 73 A HA 0.952 5.272 4.320 -0.000 0.000 0.322 73 A C -0.307 177.111 177.584 -0.275 0.000 1.187 73 A CA -0.492 51.310 52.037 -0.391 0.000 0.825 73 A CB 0.560 19.368 19.000 -0.321 0.000 1.164 73 A HN 1.818 nan 8.150 nan 0.000 0.498 74 I N -1.650 118.769 120.570 -0.251 0.000 3.174 74 I HA 0.987 5.157 4.170 -0.000 0.000 0.313 74 I C -0.376 175.697 176.117 -0.073 0.000 1.155 74 I CA -1.228 59.989 61.300 -0.137 0.000 0.977 74 I CB 2.423 40.368 38.000 -0.091 0.000 1.248 74 I HN 0.852 nan 8.210 nan 0.000 0.453 75 A N 2.329 125.157 122.820 0.015 0.000 2.566 75 A HA 0.752 5.072 4.320 -0.000 0.000 0.297 75 A C -1.599 176.066 177.584 0.135 0.000 1.059 75 A CA -0.581 51.515 52.037 0.099 0.000 0.691 75 A CB 1.769 20.797 19.000 0.046 0.000 1.282 75 A HN 0.632 nan 8.150 nan 0.000 0.401 76 V N 2.146 122.173 119.914 0.189 0.000 2.444 76 V HA 0.774 4.894 4.120 -0.000 0.000 0.294 76 V C 0.398 176.547 176.094 0.092 0.000 1.022 76 V CA 0.124 62.503 62.300 0.132 0.000 0.850 76 V CB 1.363 33.257 31.823 0.118 0.000 0.992 76 V HN 1.268 nan 8.190 nan 0.000 0.426 77 T N 0.983 115.599 114.554 0.104 0.000 2.858 77 T HA 0.952 5.302 4.350 -0.000 0.000 0.285 77 T C 0.412 175.195 174.700 0.139 0.000 1.052 77 T CA 0.120 62.279 62.100 0.099 0.000 1.009 77 T CB 1.848 70.765 68.868 0.082 0.000 1.241 77 T HN 1.888 nan 8.240 nan 0.000 0.542 78 G N 0.742 109.612 108.800 0.118 0.000 2.496 78 G HA2 0.279 4.239 3.960 -0.000 0.000 0.243 78 G HA3 0.279 4.239 3.960 -0.000 0.000 0.243 78 G C 0.301 175.214 174.900 0.022 0.000 1.176 78 G CA -0.023 45.148 45.100 0.117 0.000 0.940 78 G HN 1.905 nan 8.290 nan 0.000 0.573 79 A N 0.372 123.181 122.820 -0.018 0.000 2.540 79 A HA 0.458 4.778 4.320 -0.000 0.000 0.239 79 A C 0.408 177.951 177.584 -0.068 0.000 1.061 79 A CA 1.254 53.249 52.037 -0.070 0.000 0.758 79 A CB 0.205 19.143 19.000 -0.103 0.000 0.991 79 A HN 1.196 nan 8.150 nan 0.000 0.502 80 D N 2.094 122.441 120.400 -0.088 0.000 2.344 80 D HA 0.229 4.869 4.640 -0.000 0.000 0.253 80 D C 1.240 177.499 176.300 -0.069 0.000 1.255 80 D CA 0.723 54.678 54.000 -0.075 0.000 0.894 80 D CB 0.501 41.261 40.800 -0.067 0.000 1.067 80 D HN 0.490 nan 8.370 nan 0.000 0.492 81 T N -0.107 114.407 114.554 -0.066 0.000 3.134 81 T HA 0.106 4.456 4.350 -0.000 0.000 0.260 81 T C 0.338 174.995 174.700 -0.073 0.000 1.027 81 T CA -0.518 61.553 62.100 -0.049 0.000 0.913 81 T CB -0.103 68.743 68.868 -0.037 0.000 1.046 81 T HN 0.441 nan 8.240 nan 0.000 0.553 82 D N 3.135 123.471 120.400 -0.107 0.000 2.737 82 D HA -0.082 4.558 4.640 -0.000 0.000 0.238 82 D C -2.324 173.831 176.300 -0.242 0.000 1.157 82 D CA 0.348 54.258 54.000 -0.150 0.000 0.694 82 D CB -0.110 40.642 40.800 -0.080 0.000 1.021 82 D HN 0.392 nan 8.370 nan 0.000 0.420 83 P HA 0.303 nan 4.420 nan 0.000 0.269 83 P C -0.760 176.134 177.300 -0.675 0.000 1.209 83 P CA -0.086 62.702 63.100 -0.521 0.000 0.776 83 P CB 1.217 32.517 31.700 -0.667 0.000 0.876 84 A N 2.117 124.815 122.820 -0.203 0.000 2.515 84 A HA 0.636 4.956 4.320 -0.000 0.000 0.296 84 A C -1.242 176.496 177.584 0.256 0.000 1.094 84 A CA -0.653 51.401 52.037 0.028 0.000 0.718 84 A CB 1.615 20.612 19.000 -0.004 0.000 1.307 84 A HN 0.281 nan 8.150 nan 0.000 0.408 85 V N 2.526 122.575 119.914 0.224 0.000 2.407 85 V HA 0.329 4.449 4.120 -0.000 0.000 0.291 85 V C -0.387 175.773 176.094 0.110 0.000 1.018 85 V CA -0.656 61.738 62.300 0.156 0.000 0.842 85 V CB 0.930 32.830 31.823 0.127 0.000 0.996 85 V HN 0.946 nan 8.190 nan 0.000 0.426 86 N N 4.295 123.046 118.700 0.085 0.000 2.714 86 N HA -0.217 4.523 4.740 -0.000 0.000 0.252 86 N C 1.256 176.798 175.510 0.054 0.000 1.014 86 N CA 1.639 54.727 53.050 0.063 0.000 0.735 86 N CB -1.114 37.414 38.487 0.069 0.000 0.924 86 N HN 1.476 nan 8.380 nan 0.000 0.540 87 G N -1.873 106.955 108.800 0.047 0.000 2.245 87 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.264 87 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.264 87 G C 0.066 174.985 174.900 0.031 0.000 0.985 87 G CA 0.464 45.582 45.100 0.031 0.000 0.625 87 G HN 0.430 nan 8.290 nan 0.000 0.536 88 I N 2.213 122.814 120.570 0.051 0.000 2.312 88 I HA 0.351 4.521 4.170 -0.000 0.000 0.291 88 I C -1.982 174.162 176.117 0.045 0.000 1.031 88 I CA -3.466 57.864 61.300 0.051 0.000 1.293 88 I CB 0.571 38.614 38.000 0.072 0.000 1.403 88 I HN -0.139 nan 8.210 nan 0.000 0.484 89 P HA 0.130 nan 4.420 nan 0.000 0.271 89 P C 0.133 177.411 177.300 -0.037 0.000 1.218 89 P CA 0.094 63.142 63.100 -0.087 0.000 0.780 89 P CB 0.360 32.005 31.700 -0.092 0.000 0.901 90 F N -0.478 119.383 119.950 -0.148 0.000 2.817 90 F HA 0.590 5.117 4.527 -0.000 0.000 0.333 90 F C 0.603 176.359 175.800 -0.073 0.000 1.085 90 F CA -0.006 57.886 58.000 -0.180 0.000 1.170 90 F CB -0.207 38.459 39.000 -0.556 0.000 1.066 90 F HN 0.528 nan 8.300 nan 0.000 0.564 91 G N 1.414 110.043 108.800 -0.285 0.000 2.895 91 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.686 91 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.686 91 G C -0.527 174.302 174.900 -0.118 0.000 1.108 91 G CA -0.520 44.498 45.100 -0.136 0.000 0.761 91 G HN 0.348 nan 8.290 nan 0.000 0.611 92 T N 1.178 115.674 114.554 -0.096 0.000 2.898 92 T HA 0.438 4.788 4.350 -0.000 0.000 0.301 92 T C 1.287 176.007 174.700 0.033 0.000 1.049 92 T CA 0.822 62.901 62.100 -0.035 0.000 1.095 92 T CB 0.279 69.118 68.868 -0.048 0.000 0.976 92 T HN 1.340 nan 8.240 nan 0.000 0.539 93 N N -0.002 118.734 118.700 0.060 0.000 2.741 93 N HA -0.170 4.570 4.740 -0.000 0.000 0.250 93 N C -0.603 174.957 175.510 0.083 0.000 1.115 93 N CA 0.598 53.684 53.050 0.062 0.000 0.724 93 N CB -1.077 37.432 38.487 0.038 0.000 1.090 93 N HN 0.690 nan 8.380 nan 0.000 0.558 94 S N -0.691 115.088 115.700 0.131 0.000 2.540 94 S HA 0.585 5.055 4.470 -0.000 0.000 0.275 94 S C -0.321 174.379 174.600 0.167 0.000 1.123 94 S CA -1.073 57.214 58.200 0.144 0.000 0.907 94 S CB 2.342 65.639 63.200 0.161 0.000 1.081 94 S HN 0.301 nan 8.310 nan 0.000 0.476 95 I N 2.321 122.961 120.570 0.117 0.000 2.634 95 I HA 0.393 4.563 4.170 -0.000 0.000 0.284 95 I C -0.538 175.612 176.117 0.056 0.000 1.124 95 I CA 0.224 61.561 61.300 0.062 0.000 1.417 95 I CB 0.461 38.506 38.000 0.074 0.000 1.396 95 I HN 0.970 nan 8.210 nan 0.000 0.571 96 H N 5.623 124.555 119.070 -0.230 0.000 2.865 96 H HA 0.458 5.014 4.556 -0.000 0.000 0.362 96 H C -1.279 173.781 175.328 -0.447 0.000 1.114 96 H CA -0.683 55.169 56.048 -0.327 0.000 1.208 96 H CB 1.119 30.457 29.762 -0.707 0.000 1.727 96 H HN 0.553 nan 8.280 nan 0.000 0.534 97 H N 4.032 122.664 119.070 -0.730 0.000 2.517 97 H HA 0.378 4.934 4.556 -0.000 0.000 0.317 97 H C -0.564 174.413 175.328 -0.584 0.000 1.080 97 H CA -0.553 55.199 56.048 -0.493 0.000 1.301 97 H CB 1.323 30.869 29.762 -0.361 0.000 1.425 97 H HN 0.209 nan 8.280 nan 0.000 0.471 98 V N 4.681 124.442 119.914 -0.256 0.000 2.555 98 V HA 0.135 4.255 4.120 -0.000 0.000 0.302 98 V C 0.276 176.294 176.094 -0.127 0.000 1.038 98 V CA -0.951 61.245 62.300 -0.174 0.000 0.887 98 V CB 1.718 33.508 31.823 -0.054 0.000 0.991 98 V HN 0.747 nan 8.190 nan 0.000 0.434 99 H N 1.380 120.467 119.070 0.029 0.000 2.505 99 H HA 0.269 4.825 4.556 -0.000 0.000 0.355 99 H C -0.296 175.051 175.328 0.033 0.000 1.179 99 H CA -0.714 55.352 56.048 0.031 0.000 1.343 99 H CB 1.115 30.893 29.762 0.027 0.000 1.501 99 H HN 0.709 nan 8.280 nan 0.000 0.569 100 D N 0.052 120.559 120.400 0.178 0.000 2.531 100 D HA 0.049 4.689 4.640 -0.000 0.000 0.239 100 D C 1.282 177.633 176.300 0.085 0.000 1.144 100 D CA 1.759 55.819 54.000 0.099 0.000 0.869 100 D CB 0.150 40.992 40.800 0.070 0.000 1.160 100 D HN 0.837 nan 8.370 nan 0.000 0.484 101 G N 3.177 112.017 108.800 0.066 0.000 2.213 101 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.236 101 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.236 101 G C 0.361 175.295 174.900 0.058 0.000 0.991 101 G CA 0.241 45.372 45.100 0.052 0.000 0.629 101 G HN 0.600 nan 8.290 nan 0.000 0.517 102 Q N -0.109 119.738 119.800 0.079 0.000 2.312 102 Q HA 0.572 4.912 4.340 -0.000 0.000 0.236 102 Q C -0.180 175.855 176.000 0.059 0.000 0.965 102 Q CA -0.363 55.487 55.803 0.078 0.000 0.894 102 Q CB 2.223 31.023 28.738 0.103 0.000 1.225 102 Q HN 0.185 nan 8.270 nan 0.000 0.478 103 V N 3.080 123.027 119.914 0.055 0.000 2.370 103 V HA 0.314 4.434 4.120 -0.000 0.000 0.283 103 V C -0.146 175.988 176.094 0.067 0.000 1.023 103 V CA -0.496 61.828 62.300 0.041 0.000 0.857 103 V CB 0.982 32.815 31.823 0.018 0.000 0.985 103 V HN 0.575 nan 8.190 nan 0.000 0.443 104 I N 4.161 124.778 120.570 0.078 0.000 2.371 104 I HA 0.409 4.579 4.170 -0.000 0.000 0.290 104 I C 0.420 176.605 176.117 0.113 0.000 1.028 104 I CA 0.478 61.864 61.300 0.144 0.000 1.345 104 I CB 1.434 39.538 38.000 0.174 0.000 1.407 104 I HN 0.628 nan 8.210 nan 0.000 0.501 105 S N 7.694 123.472 115.700 0.130 0.000 2.672 105 S HA 0.629 5.099 4.470 -0.000 0.000 0.291 105 S C -0.821 173.823 174.600 0.073 0.000 1.145 105 S CA -0.775 57.467 58.200 0.070 0.000 1.013 105 S CB 0.648 63.866 63.200 0.030 0.000 1.017 105 S HN 0.466 nan 8.310 nan 0.000 0.487 106 L N 4.441 125.722 121.223 0.096 0.000 2.325 106 L HA 0.686 5.026 4.340 -0.000 0.000 0.279 106 L C 1.313 178.204 176.870 0.035 0.000 1.054 106 L CA -0.998 53.875 54.840 0.056 0.000 0.804 106 L CB 0.895 43.006 42.059 0.086 0.000 1.200 106 L HN 0.767 nan 8.230 nan 0.000 0.436 107 G N 1.439 110.240 108.800 0.001 0.000 2.582 107 G HA2 0.600 4.560 3.960 -0.000 0.000 0.232 107 G HA3 0.600 4.560 3.960 -0.000 0.000 0.232 107 G C -0.720 174.197 174.900 0.029 0.000 1.458 107 G CA -0.174 44.932 45.100 0.009 0.000 1.062 107 G HN 0.761 nan 8.290 nan 0.000 0.566 108 A N 0.655 123.497 122.820 0.036 0.000 2.318 108 A HA 0.760 5.080 4.320 -0.000 0.000 0.317 108 A C -2.325 175.296 177.584 0.062 0.000 1.159 108 A CA -1.252 50.823 52.037 0.064 0.000 0.799 108 A CB 1.469 20.512 19.000 0.072 0.000 1.194 108 A HN 0.481 nan 8.150 nan 0.000 0.479 109 P HA 0.266 nan 4.420 nan 0.000 0.279 109 P C -0.095 177.231 177.300 0.043 0.000 1.252 109 P CA -0.126 62.973 63.100 -0.002 0.000 0.811 109 P CB 0.763 32.422 31.700 -0.067 0.000 1.035 110 H N -1.347 117.736 119.070 0.022 0.000 2.604 110 H HA 0.223 4.779 4.556 0.000 0.000 0.273 110 H C -0.102 175.240 175.328 0.022 0.000 0.971 110 H CA -0.087 55.979 56.048 0.029 0.000 1.249 110 H CB 0.317 30.090 29.762 0.018 0.000 1.449 110 H HN 0.326 nan 8.280 nan 0.000 0.512 111 S N 0.084 115.479 115.700 -0.509 0.000 2.502 111 S HA 0.568 5.038 4.470 -0.000 0.000 0.304 111 S C 0.020 174.491 174.600 -0.214 0.000 1.097 111 S CA 0.337 58.350 58.200 -0.312 0.000 1.045 111 S CB 1.178 64.130 63.200 -0.414 0.000 1.019 111 S HN 1.059 nan 8.310 nan 0.000 0.481 112 G N 2.306 111.027 108.800 -0.132 0.000 2.795 112 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.664 112 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.664 112 G C -0.211 174.589 174.900 -0.166 0.000 1.381 112 G CA 0.036 45.062 45.100 -0.123 0.000 0.853 112 G HN 1.341 nan 8.290 nan 0.000 0.545 113 L N -0.854 120.251 121.223 -0.197 0.000 2.758 113 L HA 0.529 4.869 4.340 -0.000 0.000 0.234 113 L C 1.228 177.921 176.870 -0.296 0.000 1.049 113 L CA 0.804 55.438 54.840 -0.343 0.000 0.908 113 L CB 0.243 42.064 42.059 -0.397 0.000 1.362 113 L HN 0.656 nan 8.230 nan 0.000 0.499 114 R N -0.141 120.242 120.500 -0.195 0.000 2.445 114 R HA 0.690 5.030 4.340 -0.000 0.000 0.308 114 R C -0.792 175.378 176.300 -0.217 0.000 0.961 114 R CA -0.343 55.621 56.100 -0.227 0.000 0.862 114 R CB 1.840 32.030 30.300 -0.183 0.000 1.144 114 R HN 0.034 nan 8.270 nan 0.000 0.447 115 S N 1.643 117.125 115.700 -0.363 0.000 2.566 115 S HA 0.510 4.980 4.470 -0.000 0.000 0.298 115 S C -1.408 172.855 174.600 -0.562 0.000 1.083 115 S CA -0.659 57.382 58.200 -0.264 0.000 0.978 115 S CB 1.069 64.184 63.200 -0.141 0.000 1.073 115 S HN 0.382 nan 8.310 nan 0.000 0.491 116 Y N 1.450 121.730 120.300 -0.033 0.000 2.326 116 Y HA 0.522 5.072 4.550 -0.000 0.000 0.331 116 Y C -0.477 175.403 175.900 -0.034 0.000 0.962 116 Y CA -0.865 57.219 58.100 -0.027 0.000 1.167 116 Y CB 1.179 39.647 38.460 0.013 0.000 1.148 116 Y HN 0.467 nan 8.280 nan 0.000 0.463 117 L N 4.125 125.351 121.223 0.006 0.000 2.262 117 L HA 0.865 5.205 4.340 -0.000 0.000 0.288 117 L C -0.351 176.529 176.870 0.017 0.000 1.035 117 L CA -0.381 54.464 54.840 0.008 0.000 0.820 117 L CB 0.192 42.219 42.059 -0.053 0.000 1.204 117 L HN 0.646 nan 8.230 nan 0.000 0.424 118 A N 4.632 127.461 122.820 0.015 0.000 2.306 118 A HA 0.801 5.121 4.320 -0.000 0.000 0.330 118 A C -1.082 176.469 177.584 -0.055 0.000 1.146 118 A CA -0.524 51.493 52.037 -0.033 0.000 0.827 118 A CB 1.713 20.670 19.000 -0.072 0.000 1.178 118 A HN 0.766 nan 8.150 nan 0.000 0.490 119 V N 2.148 122.011 119.914 -0.085 0.000 2.709 119 V HA 0.547 4.667 4.120 -0.000 0.000 0.308 119 V C 0.080 176.049 176.094 -0.207 0.000 1.062 119 V CA -0.922 61.303 62.300 -0.125 0.000 0.901 119 V CB 1.706 33.486 31.823 -0.071 0.000 1.003 119 V HN 1.050 nan 8.190 nan 0.000 0.425 120 R N 4.412 124.711 120.500 -0.335 0.000 2.458 120 R HA 0.467 4.807 4.340 -0.000 0.000 0.303 120 R C 1.110 177.087 176.300 -0.538 0.000 1.013 120 R CA 1.450 57.240 56.100 -0.516 0.000 1.026 120 R CB 0.271 30.121 30.300 -0.750 0.000 0.948 120 R HN 1.468 nan 8.270 nan 0.000 0.417 121 G N 2.159 110.788 108.800 -0.284 0.000 2.238 121 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.217 121 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.217 121 G C 0.483 175.366 174.900 -0.029 0.000 0.996 121 G CA -0.374 44.700 45.100 -0.044 0.000 0.632 121 G HN 1.438 nan 8.290 nan 0.000 0.503 122 G N -0.309 108.449 108.800 -0.069 0.000 2.814 122 G HA2 0.108 4.068 3.960 -0.000 0.000 0.677 122 G HA3 0.108 4.068 3.960 -0.000 0.000 0.677 122 G C -0.160 174.738 174.900 -0.004 0.000 1.429 122 G CA -0.254 44.826 45.100 -0.034 0.000 0.868 122 G HN 1.128 nan 8.290 nan 0.000 0.553 123 I N 1.356 121.932 120.570 0.011 0.000 2.389 123 I HA 0.114 4.284 4.170 -0.000 0.000 0.295 123 I C 0.803 176.937 176.117 0.028 0.000 1.117 123 I CA -0.006 61.308 61.300 0.024 0.000 1.317 123 I CB 0.683 38.699 38.000 0.027 0.000 1.431 123 I HN 0.524 nan 8.210 nan 0.000 0.521 124 D N 6.269 126.687 120.400 0.030 0.000 3.038 124 D HA 0.105 4.745 4.640 -0.000 0.000 0.243 124 D C 0.428 176.746 176.300 0.029 0.000 1.245 124 D CA -0.134 53.884 54.000 0.030 0.000 0.871 124 D CB 0.043 40.862 40.800 0.032 0.000 1.089 124 D HN 0.337 nan 8.370 nan 0.000 0.464 125 V N -1.804 118.127 119.914 0.030 0.000 3.133 125 V HA 0.377 4.497 4.120 -0.000 0.000 0.305 125 V C 0.807 176.917 176.094 0.027 0.000 1.084 125 V CA -0.733 61.584 62.300 0.029 0.000 1.089 125 V CB 0.748 32.589 31.823 0.030 0.000 1.073 125 V HN 0.096 nan 8.190 nan 0.000 0.477 126 T N 4.496 119.066 114.554 0.025 0.000 2.853 126 T HA 0.291 4.641 4.350 -0.000 0.000 0.298 126 T C -2.184 172.531 174.700 0.025 0.000 0.978 126 T CA -0.030 62.084 62.100 0.023 0.000 1.152 126 T CB 0.280 69.160 68.868 0.021 0.000 0.914 126 T HN 0.804 nan 8.240 nan 0.000 0.539 127 P HA 0.328 nan 4.420 nan 0.000 0.272 127 P C -1.061 176.250 177.300 0.018 0.000 1.223 127 P CA -0.477 62.636 63.100 0.021 0.000 0.784 127 P CB 0.540 32.251 31.700 0.017 0.000 0.923 128 V N 4.415 124.339 119.914 0.016 0.000 2.443 128 V HA 0.200 4.320 4.120 -0.000 0.000 0.293 128 V C 0.507 176.600 176.094 -0.001 0.000 1.021 128 V CA -0.711 61.596 62.300 0.011 0.000 0.848 128 V CB 0.791 32.626 31.823 0.019 0.000 0.998 128 V HN 0.526 nan 8.190 nan 0.000 0.424 129 L N 4.729 125.950 121.223 -0.004 0.000 3.678 129 L HA -0.250 4.090 4.340 -0.000 0.000 0.425 129 L C 1.376 178.243 176.870 -0.005 0.000 1.240 129 L CA 0.670 55.505 54.840 -0.009 0.000 0.876 129 L CB -1.669 40.373 42.059 -0.027 0.000 1.766 129 L HN 1.200 nan 8.230 nan 0.000 0.917 130 G N -0.932 107.870 108.800 0.003 0.000 2.155 130 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.257 130 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.257 130 G C 0.139 175.041 174.900 0.005 0.000 0.983 130 G CA 0.674 45.778 45.100 0.006 0.000 0.676 130 G HN 0.882 nan 8.290 nan 0.000 0.528 131 S N -1.665 114.036 115.700 0.002 0.000 2.546 131 S HA 0.692 5.162 4.470 -0.000 0.000 0.274 131 S C 0.806 175.413 174.600 0.012 0.000 1.121 131 S CA -0.545 57.656 58.200 0.002 0.000 0.887 131 S CB 1.253 64.446 63.200 -0.013 0.000 1.094 131 S HN 0.290 nan 8.310 nan 0.000 0.474 132 R N 1.452 121.963 120.500 0.019 0.000 2.388 132 R HA 0.274 4.614 4.340 -0.000 0.000 0.247 132 R C -0.004 176.320 176.300 0.040 0.000 0.931 132 R CA -0.079 56.040 56.100 0.033 0.000 1.082 132 R CB 0.379 30.701 30.300 0.036 0.000 1.135 132 R HN 0.412 nan 8.270 nan 0.000 0.525 133 S N 0.757 116.470 115.700 0.022 0.000 2.565 133 S HA 0.070 4.540 4.470 -0.000 0.000 0.276 133 S C -0.817 173.826 174.600 0.071 0.000 1.326 133 S CA -0.397 57.819 58.200 0.027 0.000 1.045 133 S CB 0.571 63.757 63.200 -0.024 0.000 0.918 133 S HN 0.174 nan 8.310 nan 0.000 0.505 134 Y N 2.807 123.092 120.300 -0.026 0.000 2.327 134 Y HA 0.287 4.837 4.550 -0.000 0.000 0.336 134 Y C -0.090 175.793 175.900 -0.028 0.000 1.035 134 Y CA -0.940 57.146 58.100 -0.022 0.000 1.165 134 Y CB 0.651 39.102 38.460 -0.015 0.000 1.181 134 Y HN 0.506 nan 8.280 nan 0.000 0.494 135 D N 5.671 125.694 120.400 -0.629 0.000 2.317 135 D HA 0.220 4.860 4.640 -0.000 0.000 0.234 135 D C -0.376 175.413 176.300 -0.852 0.000 1.112 135 D CA -0.024 53.662 54.000 -0.523 0.000 0.840 135 D CB 1.201 41.793 40.800 -0.347 0.000 1.078 135 D HN 0.442 nan 8.370 nan 0.000 0.486 139 A N 0.917 123.593 122.820 -0.241 0.000 2.899 139 A HA -0.142 4.178 4.320 -0.000 0.000 0.257 139 A C 0.196 177.709 177.584 -0.119 0.000 1.335 139 A CA 1.088 53.021 52.037 -0.175 0.000 0.924 139 A CB -2.688 16.351 19.000 0.065 0.000 1.105 139 A HN 0.900 nan 8.150 nan 0.000 0.765 140 I N -0.076 120.365 120.570 -0.215 0.000 2.474 140 I HA 0.521 4.691 4.170 -0.000 0.000 0.287 140 I C 1.216 177.287 176.117 -0.076 0.000 1.048 140 I CA 1.282 62.519 61.300 -0.106 0.000 1.383 140 I CB 1.144 39.080 38.000 -0.107 0.000 1.412 140 I HN 1.305 nan 8.210 nan 0.000 0.531 141 G N 6.146 114.982 108.800 0.060 0.000 2.462 141 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.685 141 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.685 141 G C -3.109 171.924 174.900 0.223 0.000 1.295 141 G CA -1.323 43.857 45.100 0.132 0.000 0.941 141 G HN 0.406 nan 8.290 nan 0.000 0.554 142 P HA 0.364 nan 4.420 nan 0.000 0.264 142 P C 0.362 177.677 177.300 0.025 0.000 1.193 142 P CA 0.182 63.334 63.100 0.087 0.000 0.763 142 P CB 0.727 32.459 31.700 0.053 0.000 0.810 143 S N 4.933 120.591 115.700 -0.070 0.000 2.566 143 S HA 0.100 4.570 4.470 -0.000 0.000 0.280 143 S C -1.997 172.343 174.600 -0.433 0.000 1.343 143 S CA -0.566 57.463 58.200 -0.286 0.000 1.036 143 S CB -0.798 62.321 63.200 -0.135 0.000 0.866 143 S HN 0.392 nan 8.310 nan 0.000 0.526 144 P HA 0.041 nan 4.420 nan 0.000 0.262 144 P C -0.424 176.770 177.300 -0.176 0.000 1.182 144 P CA 0.128 62.983 63.100 -0.409 0.000 0.761 144 P CB 0.182 31.670 31.700 -0.354 0.000 0.795 145 L N 4.000 125.173 121.223 -0.084 0.000 2.483 145 L HA 0.142 4.482 4.340 -0.000 0.000 0.276 145 L C 1.220 178.101 176.870 0.018 0.000 1.213 145 L CA 0.400 55.245 54.840 0.007 0.000 0.843 145 L CB -0.012 42.114 42.059 0.112 0.000 1.107 145 L HN 0.349 nan 8.230 nan 0.000 0.487 146 R N 1.905 122.416 120.500 0.018 0.000 2.795 146 R HA 0.462 4.802 4.340 -0.000 0.000 0.275 146 R C -2.586 173.714 176.300 0.001 0.000 0.981 146 R CA -2.459 53.643 56.100 0.005 0.000 0.917 146 R CB 1.559 31.853 30.300 -0.010 0.000 1.202 146 R HN 0.222 nan 8.270 nan 0.000 0.469 147 P HA 0.079 nan 4.420 nan 0.000 0.265 147 P C 0.682 177.968 177.300 -0.022 0.000 1.193 147 P CA 0.933 64.012 63.100 -0.035 0.000 0.765 147 P CB 0.479 32.156 31.700 -0.038 0.000 0.823 148 G N 2.002 110.788 108.800 -0.024 0.000 2.254 148 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.225 148 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.225 148 G C -0.141 174.758 174.900 -0.003 0.000 1.003 148 G CA -0.394 44.698 45.100 -0.013 0.000 0.622 148 G HN 0.507 nan 8.290 nan 0.000 0.507 149 D N 0.801 121.203 120.400 0.004 0.000 2.455 149 D HA 0.422 5.062 4.640 -0.000 0.000 0.241 149 D C 0.385 176.701 176.300 0.026 0.000 1.138 149 D CA 0.344 54.355 54.000 0.018 0.000 0.877 149 D CB 1.737 42.555 40.800 0.029 0.000 1.187 149 D HN 0.216 nan 8.370 nan 0.000 0.451 150 V N 4.109 124.038 119.914 0.026 0.000 2.334 150 V HA 0.253 4.373 4.120 -0.000 0.000 0.281 150 V C 0.204 176.321 176.094 0.038 0.000 1.016 150 V CA -0.691 61.627 62.300 0.030 0.000 0.832 150 V CB 0.915 32.751 31.823 0.022 0.000 0.999 150 V HN 0.295 nan 8.190 nan 0.000 0.439 151 L N 8.031 129.284 121.223 0.051 0.000 2.272 151 L HA 0.500 4.840 4.340 -0.000 0.000 0.289 151 L C -2.359 174.539 176.870 0.047 0.000 1.032 151 L CA -1.787 53.085 54.840 0.053 0.000 0.810 151 L CB 1.830 43.932 42.059 0.072 0.000 1.205 151 L HN 0.396 nan 8.230 nan 0.000 0.422 152 P HA 0.139 nan 4.420 nan 0.000 0.275 152 P C -0.666 176.659 177.300 0.043 0.000 1.228 152 P CA -0.319 62.804 63.100 0.039 0.000 0.786 152 P CB 1.138 32.858 31.700 0.033 0.000 0.927 153 V N 2.886 122.830 119.914 0.050 0.000 2.407 153 V HA 0.469 4.589 4.120 -0.000 0.000 0.278 153 V C 1.221 177.361 176.094 0.076 0.000 1.037 153 V CA -0.313 62.021 62.300 0.057 0.000 0.900 153 V CB 0.870 32.733 31.823 0.067 0.000 0.983 153 V HN 0.757 nan 8.190 nan 0.000 0.459 154 G N 3.243 112.086 108.800 0.071 0.000 2.664 154 G HA2 0.231 4.191 3.960 -0.000 0.000 0.242 154 G HA3 0.231 4.191 3.960 -0.000 0.000 0.242 154 G C -0.024 174.960 174.900 0.141 0.000 1.225 154 G CA -0.391 44.756 45.100 0.078 0.000 0.849 154 G HN 0.636 nan 8.290 nan 0.000 0.581 155 E N 0.866 121.112 120.200 0.076 0.000 2.398 155 E HA 0.169 4.519 4.350 -0.000 0.000 0.263 155 E C 0.288 176.936 176.600 0.080 0.000 1.046 155 E CA 0.381 56.795 56.400 0.024 0.000 0.908 155 E CB 0.797 30.488 29.700 -0.015 0.000 0.963 155 E HN 0.759 nan 8.360 nan 0.000 0.431 156 H N -1.983 117.079 119.070 -0.013 0.000 3.042 156 H HA 0.282 4.838 4.556 -0.000 0.000 0.346 156 H C -0.854 174.476 175.328 0.004 0.000 1.294 156 H CA -0.844 55.189 56.048 -0.024 0.000 1.141 156 H CB 0.491 30.215 29.762 -0.064 0.000 1.872 156 H HN 0.356 nan 8.280 nan 0.000 0.541 157 T N -0.547 114.068 114.554 0.101 0.000 2.832 157 T HA 0.052 4.402 4.350 -0.000 0.000 0.296 157 T C 0.423 175.267 174.700 0.239 0.000 0.968 157 T CA -0.242 61.916 62.100 0.096 0.000 1.107 157 T CB 1.264 70.191 68.868 0.099 0.000 0.916 157 T HN 0.504 nan 8.240 nan 0.000 0.517 158 D N 1.767 122.278 120.400 0.184 0.000 2.097 158 D HA -0.020 4.620 4.640 -0.000 0.000 0.197 158 D C 0.501 177.005 176.300 0.341 0.000 0.984 158 D CA 1.111 55.276 54.000 0.275 0.000 0.826 158 D CB 0.017 40.905 40.800 0.146 0.000 0.973 158 D HN 0.769 nan 8.370 nan 0.000 0.460 159 E N -0.419 119.908 120.200 0.212 0.000 2.257 159 E HA 0.350 4.700 4.350 -0.000 0.000 0.278 159 E C -0.582 176.170 176.600 0.255 0.000 1.049 159 E CA -0.150 56.339 56.400 0.148 0.000 0.876 159 E CB 0.440 30.179 29.700 0.065 0.000 1.035 159 E HN 0.158 nan 8.360 nan 0.000 0.419 160 F N 1.413 121.391 119.950 0.048 0.000 2.654 160 F HA 0.600 5.127 4.527 0.000 0.000 0.308 160 F C -2.868 172.951 175.800 0.031 0.000 1.108 160 F CA -2.732 55.292 58.000 0.039 0.000 0.957 160 F CB 0.712 39.737 39.000 0.043 0.000 1.309 160 F HN 0.138 nan 8.300 nan 0.000 0.446 161 P HA 0.268 nan 4.420 nan 0.000 0.287 161 P C -1.410 175.915 177.300 0.042 0.000 1.307 161 P CA -0.155 62.936 63.100 -0.015 0.000 0.777 161 P CB 1.250 32.973 31.700 0.040 0.000 0.883 162 E N 3.191 123.323 120.200 -0.114 0.000 1.941 162 E HA 0.265 4.615 4.350 -0.000 0.000 0.275 162 E C 0.002 176.610 176.600 0.015 0.000 1.113 162 E CA -0.610 55.787 56.400 -0.006 0.000 0.878 162 E CB 0.135 29.785 29.700 -0.083 0.000 1.070 162 E HN 0.445 nan 8.360 nan 0.000 0.399 163 L N -0.352 120.901 121.223 0.050 0.000 2.344 163 L HA 0.489 4.829 4.340 -0.000 0.000 0.272 163 L C -0.163 176.727 176.870 0.035 0.000 1.035 163 L CA -1.116 53.744 54.840 0.033 0.000 0.807 163 L CB 0.999 43.078 42.059 0.033 0.000 1.237 163 L HN 0.076 nan 8.230 nan 0.000 0.442 164 D N 1.950 122.365 120.400 0.025 0.000 2.450 164 D HA 0.083 4.723 4.640 -0.000 0.000 0.247 164 D C -0.397 175.917 176.300 0.023 0.000 1.162 164 D CA 0.331 54.346 54.000 0.024 0.000 0.879 164 D CB 1.173 41.984 40.800 0.018 0.000 1.163 164 D HN 0.576 nan 8.370 nan 0.000 0.472 165 Q N 0.219 120.034 119.800 0.025 0.000 2.215 165 Q HA 0.536 4.876 4.340 -0.000 0.000 0.256 165 Q C -0.640 175.369 176.000 0.016 0.000 0.972 165 Q CA -0.754 55.061 55.803 0.020 0.000 0.889 165 Q CB 1.726 30.476 28.738 0.020 0.000 1.281 165 Q HN 0.587 nan 8.270 nan 0.000 0.456 166 A N 3.117 125.944 122.820 0.012 0.000 2.540 166 A HA 0.350 4.670 4.320 -0.000 0.000 0.239 166 A C -1.957 175.633 177.584 0.011 0.000 1.061 166 A CA -0.853 51.190 52.037 0.010 0.000 0.758 166 A CB -0.814 18.191 19.000 0.007 0.000 0.991 166 A HN 0.577 nan 8.150 nan 0.000 0.502 167 P HA 0.252 nan 4.420 nan 0.000 0.269 167 P C -0.757 176.549 177.300 0.009 0.000 1.211 167 P CA -0.240 62.867 63.100 0.011 0.000 0.781 167 P CB 0.326 32.033 31.700 0.011 0.000 0.877 168 V N 1.240 121.160 119.914 0.009 0.000 2.407 168 V HA 0.475 4.595 4.120 -0.000 0.000 0.278 168 V C 0.545 176.642 176.094 0.005 0.000 1.037 168 V CA -1.013 61.291 62.300 0.006 0.000 0.900 168 V CB 0.808 32.636 31.823 0.007 0.000 0.983 168 V HN 0.728 nan 8.190 nan 0.000 0.459 169 A N 4.194 127.016 122.820 0.003 0.000 2.488 169 A HA 0.634 4.954 4.320 -0.000 0.000 0.249 169 A C 0.823 178.407 177.584 0.001 0.000 1.083 169 A CA 0.271 52.310 52.037 0.003 0.000 0.768 169 A CB 0.034 19.036 19.000 0.003 0.000 1.017 169 A HN 1.416 nan 8.150 nan 0.000 0.496 170 A N 2.793 125.614 122.820 0.002 0.000 2.466 170 A HA 0.465 4.785 4.320 -0.000 0.000 0.238 170 A C 0.290 177.869 177.584 -0.007 0.000 1.074 170 A CA -0.133 51.903 52.037 -0.003 0.000 0.774 170 A CB -0.105 18.898 19.000 0.004 0.000 1.015 170 A HN 0.773 nan 8.150 nan 0.000 0.498 171 I N 1.454 122.012 120.570 -0.020 0.000 2.474 171 I HA 0.288 4.458 4.170 -0.000 0.000 0.287 171 I C 1.105 177.211 176.117 -0.018 0.000 1.048 171 I CA -0.106 61.179 61.300 -0.025 0.000 1.383 171 I CB 1.246 39.218 38.000 -0.047 0.000 1.412 171 I HN 0.746 nan 8.210 nan 0.000 0.531 172 A N 5.958 128.772 122.820 -0.009 0.000 2.545 172 A HA 0.029 4.349 4.320 -0.000 0.000 0.253 172 A C 1.026 178.610 177.584 -0.001 0.000 1.074 172 A CA 0.184 52.221 52.037 0.001 0.000 0.760 172 A CB -0.055 18.948 19.000 0.005 0.000 1.005 172 A HN 0.901 nan 8.150 nan 0.000 0.506 173 E N 1.540 121.749 120.200 0.015 0.000 2.102 173 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 173 E C 0.216 176.835 176.600 0.032 0.000 0.971 173 E CA 0.967 57.385 56.400 0.030 0.000 0.821 173 E CB 0.162 29.901 29.700 0.066 0.000 0.777 173 E HN 0.824 nan 8.360 nan 0.000 0.460 174 D N 0.361 120.777 120.400 0.026 0.000 3.009 174 D HA 0.092 4.732 4.640 -0.000 0.000 0.243 174 D C 0.406 176.717 176.300 0.018 0.000 1.204 174 D CA -0.232 53.782 54.000 0.023 0.000 1.171 174 D CB -0.223 40.589 40.800 0.021 0.000 0.954 174 D HN -0.184 nan 8.370 nan 0.000 0.241 175 V N 1.747 121.672 119.914 0.018 0.000 2.585 175 V HA 0.103 4.223 4.120 -0.000 0.000 0.296 175 V C 0.301 176.408 176.094 0.022 0.000 1.035 175 V CA -0.128 62.184 62.300 0.019 0.000 1.084 175 V CB 1.117 32.952 31.823 0.020 0.000 0.953 175 V HN 0.089 nan 8.190 nan 0.000 0.483 176 V N 5.449 125.375 119.914 0.019 0.000 2.398 176 V HA 0.377 4.497 4.120 -0.000 0.000 0.286 176 V C 0.078 176.186 176.094 0.024 0.000 1.026 176 V CA -0.633 61.678 62.300 0.018 0.000 0.868 176 V CB 1.461 33.287 31.823 0.005 0.000 0.982 176 V HN 0.872 nan 8.190 nan 0.000 0.443 177 E N 5.900 126.128 120.200 0.047 0.000 2.133 177 E HA 0.598 4.948 4.350 -0.000 0.000 0.274 177 E C -1.213 175.434 176.600 0.079 0.000 0.930 177 E CA -0.463 55.993 56.400 0.094 0.000 0.770 177 E CB 2.621 32.428 29.700 0.178 0.000 1.104 177 E HN 0.485 nan 8.360 nan 0.000 0.403 178 L N 2.144 123.391 121.223 0.039 0.000 2.386 178 L HA 0.347 4.687 4.340 -0.000 0.000 0.271 178 L C -0.012 176.883 176.870 0.041 0.000 0.993 178 L CA -0.841 54.012 54.840 0.021 0.000 0.819 178 L CB 2.047 44.086 42.059 -0.034 0.000 1.294 178 L HN 0.284 nan 8.230 nan 0.000 0.414 179 Q N 1.818 121.654 119.800 0.060 0.000 2.267 179 Q HA 0.537 4.877 4.340 -0.000 0.000 0.255 179 Q C -1.118 174.906 176.000 0.040 0.000 0.923 179 Q CA -0.410 55.438 55.803 0.074 0.000 0.925 179 Q CB 2.377 31.165 28.738 0.083 0.000 1.195 179 Q HN 0.340 nan 8.270 nan 0.000 0.417 180 V N 3.055 123.004 119.914 0.060 0.000 2.531 180 V HA 0.268 4.388 4.120 -0.000 0.000 0.301 180 V C -0.387 175.787 176.094 0.134 0.000 1.034 180 V CA -0.898 61.450 62.300 0.081 0.000 0.865 180 V CB 1.957 33.800 31.823 0.034 0.000 0.995 180 V HN 0.514 nan 8.190 nan 0.000 0.424 181 V N 7.915 127.845 119.914 0.027 0.000 2.427 181 V HA 0.233 4.353 4.120 -0.000 0.000 0.268 181 V C -1.843 174.191 176.094 -0.100 0.000 1.046 181 V CA -1.399 60.812 62.300 -0.149 0.000 0.970 181 V CB 1.149 32.925 31.823 -0.078 0.000 1.001 181 V HN 0.731 nan 8.190 nan 0.000 0.476 182 P HA 0.341 nan 4.420 nan 0.000 0.268 182 P C 0.400 177.583 177.300 -0.195 0.000 1.205 182 P CA 0.992 63.843 63.100 -0.414 0.000 0.771 182 P CB 0.849 31.965 31.700 -0.974 0.000 0.858 183 G N 3.704 112.450 108.800 -0.090 0.000 2.685 183 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.387 183 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.387 183 G C -2.194 172.709 174.900 0.004 0.000 1.324 183 G CA -0.204 44.886 45.100 -0.016 0.000 0.878 183 G HN 0.378 nan 8.290 nan 0.000 0.527 184 P HA 0.070 nan 4.420 nan 0.000 0.231 184 P C 0.907 178.223 177.300 0.027 0.000 1.168 184 P CA 0.757 63.862 63.100 0.009 0.000 0.779 184 P CB 0.232 31.930 31.700 -0.003 0.000 0.844 185 R N 0.889 121.397 120.500 0.014 0.000 2.609 185 R HA 0.083 4.423 4.340 -0.000 0.000 0.326 185 R C 1.053 177.483 176.300 0.217 0.000 1.090 185 R CA 0.099 56.200 56.100 0.002 0.000 1.072 185 R CB -0.743 29.312 30.300 -0.408 0.000 1.330 185 R HN 0.367 nan 8.270 nan 0.000 0.572 186 D N 1.106 121.659 120.400 0.253 0.000 2.263 186 D HA -0.204 4.436 4.640 -0.000 0.000 0.208 186 D C 0.823 177.349 176.300 0.377 0.000 0.971 186 D CA 0.952 55.178 54.000 0.378 0.000 0.867 186 D CB -0.014 40.873 40.800 0.145 0.000 0.929 186 D HN 0.285 nan 8.370 nan 0.000 0.492 187 D N -0.158 120.418 120.400 0.293 0.000 2.350 187 D HA -0.188 4.452 4.640 -0.000 0.000 0.216 187 D C 1.373 177.756 176.300 0.138 0.000 0.968 187 D CA 0.227 54.418 54.000 0.318 0.000 0.894 187 D CB -0.885 40.141 40.800 0.377 0.000 0.909 187 D HN 0.299 nan 8.370 nan 0.000 0.520 188 W N 0.358 121.459 121.300 -0.332 0.000 2.678 188 W HA 0.180 4.840 4.660 -0.000 0.000 0.256 188 W C 0.244 176.219 176.519 -0.908 0.000 1.280 188 W CA -0.088 56.816 57.345 -0.734 0.000 1.345 188 W CB -0.309 28.444 29.460 -1.179 0.000 1.118 188 W HN -0.196 nan 8.180 nan 0.000 0.629 189 F N -1.110 118.889 119.950 0.081 0.000 2.422 189 F HA 0.256 4.783 4.527 0.000 0.000 0.333 189 F C 1.096 176.882 175.800 -0.023 0.000 1.095 189 F CA -1.030 56.999 58.000 0.047 0.000 1.038 189 F CB 0.438 39.493 39.000 0.091 0.000 1.156 189 F HN -0.463 nan 8.300 nan 0.000 0.483 190 V N 0.145 120.147 119.914 0.148 0.000 2.287 190 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 190 V C 0.453 176.588 176.094 0.068 0.000 1.053 190 V CA 2.030 64.352 62.300 0.037 0.000 1.027 190 V CB -0.354 31.500 31.823 0.052 0.000 0.646 190 V HN 0.761 nan 8.190 nan 0.000 0.447 191 D N -0.978 119.509 120.400 0.146 0.000 2.405 191 D HA 0.239 4.879 4.640 -0.000 0.000 0.264 191 D C -1.859 174.555 176.300 0.191 0.000 1.240 191 D CA -1.931 52.154 54.000 0.141 0.000 0.893 191 D CB 1.529 42.391 40.800 0.103 0.000 1.198 191 D HN 0.129 nan 8.370 nan 0.000 0.514 192 P HA -0.051 nan 4.420 nan 0.000 0.222 192 P C 0.647 178.150 177.300 0.337 0.000 1.147 192 P CA 0.576 63.849 63.100 0.288 0.000 0.790 192 P CB 0.543 32.457 31.700 0.356 0.000 0.780 193 D N -0.198 120.386 120.400 0.307 0.000 2.310 193 D HA -0.060 4.580 4.640 -0.000 0.000 0.212 193 D C 1.975 178.330 176.300 0.092 0.000 0.965 193 D CA 0.548 54.703 54.000 0.259 0.000 0.879 193 D CB -0.437 40.515 40.800 0.254 0.000 0.921 193 D HN 0.265 nan 8.370 nan 0.000 0.510 194 I N 0.558 121.184 120.570 0.093 0.000 2.248 194 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 194 I C 2.346 178.508 176.117 0.075 0.000 1.107 194 I CA 0.500 61.829 61.300 0.049 0.000 1.373 194 I CB -0.123 37.927 38.000 0.083 0.000 1.055 194 I HN 0.021 nan 8.210 nan 0.000 0.418 195 L N 0.863 122.160 121.223 0.124 0.000 2.043 195 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 195 L C 2.126 178.999 176.870 0.006 0.000 1.075 195 L CA 1.962 56.898 54.840 0.160 0.000 0.752 195 L CB -0.348 41.638 42.059 -0.121 0.000 0.891 195 L HN 0.282 nan 8.230 nan 0.000 0.432 196 V N -4.128 115.619 119.914 -0.278 0.000 3.514 196 V HA 0.249 4.369 4.120 -0.000 0.000 0.301 196 V C 1.406 177.374 176.094 -0.211 0.000 1.346 196 V CA 0.217 62.285 62.300 -0.387 0.000 1.156 196 V CB -0.553 30.825 31.823 -0.742 0.000 1.029 196 V HN 0.429 nan 8.190 nan 0.000 0.428 197 R N -0.198 120.207 120.500 -0.158 0.000 2.590 197 R HA 0.377 4.717 4.340 -0.000 0.000 0.410 197 R C -0.250 175.912 176.300 -0.230 0.000 1.010 197 R CA 0.027 56.044 56.100 -0.138 0.000 1.155 197 R CB 1.220 31.475 30.300 -0.076 0.000 1.455 197 R HN 0.476 nan 8.270 nan 0.000 0.567 198 T N 0.321 114.648 114.554 -0.379 0.000 2.887 198 T HA 0.314 4.664 4.350 -0.000 0.000 0.288 198 T C -0.530 173.776 174.700 -0.657 0.000 1.021 198 T CA -0.777 60.917 62.100 -0.677 0.000 1.000 198 T CB 1.691 69.782 68.868 -1.295 0.000 1.034 198 T HN -0.027 nan 8.240 nan 0.000 0.467 199 N N 2.235 120.635 118.700 -0.501 0.000 2.521 199 N HA 0.165 4.905 4.740 -0.000 0.000 0.236 199 N C -1.061 174.273 175.510 -0.293 0.000 1.067 199 N CA -0.224 52.649 53.050 -0.295 0.000 0.939 199 N CB 0.436 38.819 38.487 -0.172 0.000 1.201 199 N HN 0.551 nan 8.380 nan 0.000 0.511 200 W N 2.441 123.690 121.300 -0.086 0.000 2.266 200 W HA 0.283 4.943 4.660 0.000 0.000 0.317 200 W C 0.600 177.073 176.519 -0.076 0.000 1.310 200 W CA -0.572 56.723 57.345 -0.083 0.000 1.207 200 W CB 0.900 30.305 29.460 -0.093 0.000 1.199 200 W HN 0.089 nan 8.180 nan 0.000 0.544 201 L N 4.303 125.623 121.223 0.162 0.000 2.289 201 L HA 0.378 4.718 4.340 -0.000 0.000 0.285 201 L C -0.225 176.677 176.870 0.054 0.000 1.049 201 L CA -0.857 54.022 54.840 0.066 0.000 0.804 201 L CB 1.359 43.423 42.059 0.009 0.000 1.195 201 L HN 0.100 nan 8.230 nan 0.000 0.428 202 V N 2.863 122.796 119.914 0.032 0.000 2.432 202 V HA 0.172 4.292 4.120 -0.000 0.000 0.271 202 V C 0.822 176.920 176.094 0.008 0.000 1.046 202 V CA -0.510 61.798 62.300 0.014 0.000 0.945 202 V CB 1.237 33.067 31.823 0.012 0.000 0.992 202 V HN 0.904 nan 8.190 nan 0.000 0.471 203 T N 1.304 115.855 114.554 -0.005 0.000 2.874 203 T HA 0.167 4.517 4.350 -0.000 0.000 0.281 203 T C 0.961 175.674 174.700 0.022 0.000 0.994 203 T CA -0.472 61.626 62.100 -0.004 0.000 1.015 203 T CB 0.792 69.644 68.868 -0.026 0.000 1.028 203 T HN 0.475 nan 8.240 nan 0.000 0.523 204 N N 0.078 118.796 118.700 0.029 0.000 2.573 204 N HA -0.027 4.713 4.740 -0.000 0.000 0.187 204 N C 1.398 176.937 175.510 0.048 0.000 1.107 204 N CA 0.215 53.297 53.050 0.052 0.000 0.918 204 N CB -0.229 38.279 38.487 0.034 0.000 0.966 204 N HN 0.399 nan 8.380 nan 0.000 0.448 205 R N -0.375 120.144 120.500 0.030 0.000 2.297 205 R HA 0.210 4.550 4.340 -0.000 0.000 0.197 205 R C 0.161 176.481 176.300 0.033 0.000 0.943 205 R CA -0.025 56.094 56.100 0.031 0.000 1.038 205 R CB -0.836 29.478 30.300 0.023 0.000 0.957 205 R HN 0.025 nan 8.270 nan 0.000 0.484 206 S N 2.444 118.162 115.700 0.031 0.000 2.549 206 S HA 0.113 4.583 4.470 -0.000 0.000 0.286 206 S C 0.208 174.829 174.600 0.034 0.000 1.314 206 S CA 0.046 58.260 58.200 0.023 0.000 1.062 206 S CB 0.541 63.749 63.200 0.014 0.000 0.865 206 S HN 0.352 nan 8.310 nan 0.000 0.498 207 D N 1.096 121.512 120.400 0.027 0.000 2.759 207 D HA 0.266 4.906 4.640 -0.000 0.000 0.321 207 D C 0.240 176.554 176.300 0.023 0.000 1.267 207 D CA -0.946 53.073 54.000 0.032 0.000 0.933 207 D CB 0.234 41.059 40.800 0.042 0.000 1.431 207 D HN 0.255 nan 8.370 nan 0.000 0.504 208 R N -0.532 119.983 120.500 0.026 0.000 2.241 208 R HA 0.050 4.390 4.340 -0.000 0.000 0.224 208 R C 1.643 177.958 176.300 0.025 0.000 1.101 208 R CA 0.718 56.831 56.100 0.022 0.000 0.995 208 R CB -0.304 30.009 30.300 0.021 0.000 0.870 208 R HN 0.257 nan 8.270 nan 0.000 0.463 209 V N -0.553 119.377 119.914 0.026 0.000 2.407 209 V HA 0.079 4.199 4.120 -0.000 0.000 0.245 209 V C 1.196 177.322 176.094 0.053 0.000 1.041 209 V CA 1.522 63.844 62.300 0.037 0.000 1.040 209 V CB 0.129 31.969 31.823 0.028 0.000 0.671 209 V HN 0.556 nan 8.190 nan 0.000 0.455 213 L N 2.217 123.385 121.223 -0.091 0.000 2.331 213 L HA 0.813 5.153 4.340 -0.000 0.000 0.275 213 L C 0.427 177.293 176.870 -0.008 0.000 1.022 213 L CA -1.396 53.407 54.840 -0.062 0.000 0.812 213 L CB 2.051 43.972 42.059 -0.228 0.000 1.257 213 L HN 0.462 nan 8.230 nan 0.000 0.435 214 V N -1.010 118.948 119.914 0.073 0.000 2.735 214 V HA 1.090 5.210 4.120 -0.000 0.000 0.310 214 V C -0.146 176.067 176.094 0.199 0.000 1.061 214 V CA -0.228 62.016 62.300 -0.094 0.000 0.913 214 V CB 1.341 32.897 31.823 -0.444 0.000 1.005 214 V HN 0.969 nan 8.190 nan 0.000 0.428 218 L N 2.236 123.556 121.223 0.161 0.000 2.315 218 L HA 0.269 4.609 4.340 -0.000 0.000 0.283 218 L C 1.041 178.070 176.870 0.265 0.000 1.089 218 L CA 0.004 54.944 54.840 0.167 0.000 0.833 218 L CB 0.082 42.142 42.059 0.001 0.000 1.170 218 L HN 0.600 nan 8.230 nan 0.000 0.442 219 E N 3.084 123.443 120.200 0.265 0.000 2.301 219 E HA 0.293 4.643 4.350 -0.000 0.000 0.275 219 E C -1.079 175.795 176.600 0.457 0.000 1.030 219 E CA -0.698 55.871 56.400 0.283 0.000 0.852 219 E CB 0.702 30.483 29.700 0.135 0.000 1.060 219 E HN 0.245 nan 8.360 nan 0.000 0.401 220 Y N 1.810 122.198 120.300 0.146 0.000 2.336 220 Y HA 0.129 4.679 4.550 -0.000 0.000 0.331 220 Y C 1.588 177.459 175.900 -0.049 0.000 1.211 220 Y CA -0.830 57.296 58.100 0.043 0.000 1.346 220 Y CB 0.813 39.294 38.460 0.035 0.000 1.271 220 Y HN 0.608 nan 8.280 nan 0.000 0.538 221 R N 0.936 121.421 120.500 -0.025 0.000 2.073 221 R HA -0.024 4.316 4.340 -0.000 0.000 0.229 221 R C -0.334 175.908 176.300 -0.096 0.000 1.120 221 R CA 1.054 57.083 56.100 -0.119 0.000 0.967 221 R CB 0.080 30.216 30.300 -0.272 0.000 0.862 221 R HN 0.589 nan 8.270 nan 0.000 0.436 222 N N 0.653 119.281 118.700 -0.120 0.000 2.776 222 N HA 0.155 4.895 4.740 -0.000 0.000 0.245 222 N C -2.336 173.193 175.510 0.031 0.000 1.121 222 N CA -1.168 51.821 53.050 -0.102 0.000 0.852 222 N CB 1.814 40.168 38.487 -0.222 0.000 1.142 222 N HN -0.067 nan 8.380 nan 0.000 0.514 223 P HA -0.059 nan 4.420 nan 0.000 0.222 223 P C 0.413 177.739 177.300 0.042 0.000 1.147 223 P CA 1.134 64.260 63.100 0.042 0.000 0.790 223 P CB 0.455 32.121 31.700 -0.058 0.000 0.780 224 D N -1.633 118.787 120.400 0.034 0.000 2.339 224 D HA 0.008 4.648 4.640 -0.000 0.000 0.217 224 D C 0.816 177.156 176.300 0.068 0.000 1.050 224 D CA 0.118 54.141 54.000 0.039 0.000 0.856 224 D CB -0.064 40.741 40.800 0.009 0.000 0.922 224 D HN 0.166 nan 8.370 nan 0.000 0.518 225 R N 1.586 122.122 120.500 0.061 0.000 2.489 225 R HA 0.080 4.420 4.340 -0.000 0.000 0.287 225 R C -0.229 176.227 176.300 0.261 0.000 1.053 225 R CA 0.195 56.305 56.100 0.016 0.000 1.036 225 R CB 0.414 30.508 30.300 -0.343 0.000 0.966 225 R HN -0.002 nan 8.270 nan 0.000 0.432 226 Q N 3.620 123.567 119.800 0.245 0.000 2.293 226 Q HA 0.252 4.592 4.340 -0.000 0.000 0.261 226 Q C -0.966 175.259 176.000 0.374 0.000 0.960 226 Q CA -0.779 55.204 55.803 0.299 0.000 0.882 226 Q CB 2.177 31.013 28.738 0.164 0.000 1.275 226 Q HN 0.422 nan 8.270 nan 0.000 0.445 227 L N 4.634 126.065 121.223 0.346 0.000 2.276 227 L HA 0.439 4.779 4.340 -0.000 0.000 0.286 227 L C -2.365 174.550 176.870 0.076 0.000 1.061 227 L CA -1.536 53.417 54.840 0.188 0.000 0.807 227 L CB 0.656 42.604 42.059 -0.184 0.000 1.177 227 L HN 0.411 nan 8.230 nan 0.000 0.429 228 P HA 0.146 nan 4.420 nan 0.000 0.268 228 P C -0.618 176.674 177.300 -0.013 0.000 1.205 228 P CA -0.180 62.937 63.100 0.028 0.000 0.771 228 P CB 0.586 32.308 31.700 0.036 0.000 0.858 229 S N 1.606 117.288 115.700 -0.029 0.000 2.558 229 S HA 0.083 4.553 4.470 -0.000 0.000 0.293 229 S C 0.273 174.849 174.600 -0.040 0.000 1.292 229 S CA 0.074 58.243 58.200 -0.052 0.000 1.063 229 S CB -0.336 62.833 63.200 -0.052 0.000 0.831 229 S HN 0.537 nan 8.310 nan 0.000 0.499 230 E N 1.096 121.267 120.200 -0.050 0.000 2.383 230 E HA 0.612 4.962 4.350 -0.000 0.000 0.275 230 E C -0.038 176.546 176.600 -0.026 0.000 0.918 230 E CA -1.398 54.980 56.400 -0.035 0.000 0.764 230 E CB 0.885 30.560 29.700 -0.042 0.000 1.252 230 E HN 0.526 nan 8.360 nan 0.000 0.449 231 G N 0.663 109.457 108.800 -0.010 0.000 2.391 231 G HA2 0.364 4.324 3.960 -0.000 0.000 0.234 231 G HA3 0.364 4.324 3.960 -0.000 0.000 0.234 231 G C -0.349 174.550 174.900 -0.002 0.000 1.284 231 G CA 0.276 45.380 45.100 0.008 0.000 0.873 231 G HN 0.642 nan 8.290 nan 0.000 0.549 232 A N 1.405 124.239 122.820 0.023 0.000 2.435 232 A HA 1.004 5.324 4.320 -0.000 0.000 0.296 232 A C 0.251 177.754 177.584 -0.135 0.000 1.147 232 A CA 0.017 52.016 52.037 -0.064 0.000 0.775 232 A CB 1.888 20.846 19.000 -0.070 0.000 1.340 232 A HN 1.598 nan 8.150 nan 0.000 0.427 233 T N -1.740 112.606 114.554 -0.346 0.000 2.883 233 T HA 0.661 5.011 4.350 -0.000 0.000 0.296 233 T C -0.182 174.169 174.700 -0.582 0.000 1.117 233 T CA -0.897 60.982 62.100 -0.368 0.000 1.006 233 T CB 1.123 69.917 68.868 -0.123 0.000 1.191 233 T HN 1.080 nan 8.240 nan 0.000 0.508 234 R N 0.193 120.488 120.500 -0.341 0.000 2.643 234 R HA 0.520 4.860 4.340 -0.000 0.000 0.270 234 R C 1.168 177.388 176.300 -0.133 0.000 1.061 234 R CA 0.330 56.315 56.100 -0.192 0.000 1.107 234 R CB -0.395 29.905 30.300 0.001 0.000 0.999 234 R HN 1.538 nan 8.270 nan 0.000 0.460 235 G N 0.616 109.350 108.800 -0.109 0.000 2.199 235 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.254 235 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.254 235 G C 0.260 175.102 174.900 -0.097 0.000 0.982 235 G CA 0.023 45.073 45.100 -0.085 0.000 0.632 235 G HN 1.044 nan 8.290 nan 0.000 0.529 236 A N 0.335 123.077 122.820 -0.131 0.000 2.440 236 A HA 0.642 4.962 4.320 -0.000 0.000 0.251 236 A C 0.503 178.025 177.584 -0.104 0.000 1.089 236 A CA 0.122 52.091 52.037 -0.113 0.000 0.779 236 A CB 0.119 19.036 19.000 -0.139 0.000 1.022 236 A HN 0.832 nan 8.150 nan 0.000 0.492 237 I N 3.116 123.631 120.570 -0.093 0.000 2.282 237 I HA 0.126 4.296 4.170 -0.000 0.000 0.290 237 I C 0.348 176.406 176.117 -0.098 0.000 1.090 237 I CA 0.048 61.275 61.300 -0.122 0.000 1.231 237 I CB 0.445 38.346 38.000 -0.165 0.000 1.434 237 I HN 0.697 nan 8.210 nan 0.000 0.487 238 Q N 4.409 124.169 119.800 -0.067 0.000 2.299 238 Q HA 0.437 4.777 4.340 -0.000 0.000 0.246 238 Q C -0.681 175.291 176.000 -0.048 0.000 0.935 238 Q CA -0.461 55.342 55.803 0.001 0.000 0.887 238 Q CB 2.566 31.365 28.738 0.103 0.000 1.223 238 Q HN 0.454 nan 8.270 nan 0.000 0.439 239 V N 4.191 124.115 119.914 0.017 0.000 2.289 239 V HA 0.260 4.380 4.120 -0.000 0.000 0.272 239 V C -2.275 173.846 176.094 0.045 0.000 1.026 239 V CA -1.832 60.476 62.300 0.014 0.000 0.807 239 V CB 0.775 32.602 31.823 0.006 0.000 1.044 239 V HN 0.658 nan 8.190 nan 0.000 0.443 240 P HA 0.188 nan 4.420 nan 0.000 0.271 240 P C -1.975 175.187 177.300 -0.231 0.000 1.244 240 P CA -1.223 61.458 63.100 -0.699 0.000 0.793 240 P CB 0.125 31.317 31.700 -0.848 0.000 0.984 241 P HA -0.190 nan 4.420 nan 0.000 0.218 241 P C 0.891 177.969 177.300 -0.370 0.000 1.146 241 P CA 1.467 64.313 63.100 -0.424 0.000 0.813 241 P CB -0.515 31.014 31.700 -0.285 0.000 0.778 242 N N -0.667 117.843 118.700 -0.317 0.000 2.512 242 N HA -0.041 4.699 4.740 -0.000 0.000 0.183 242 N C 1.366 176.477 175.510 -0.665 0.000 1.073 242 N CA 1.379 54.167 53.050 -0.436 0.000 0.911 242 N CB -1.376 36.891 38.487 -0.367 0.000 0.964 242 N HN 0.210 nan 8.380 nan 0.000 0.447 243 G N -1.362 107.208 108.800 -0.384 0.000 2.159 243 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.256 243 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.256 243 G C -0.595 174.192 174.900 -0.188 0.000 0.977 243 G CA 0.138 45.108 45.100 -0.217 0.000 0.652 243 G HN 0.284 nan 8.290 nan 0.000 0.531 244 F N 1.904 121.838 119.950 -0.026 0.000 2.391 244 F HA 0.495 5.022 4.527 0.000 0.000 0.359 244 F C -1.634 174.039 175.800 -0.212 0.000 1.122 244 F CA -3.358 54.599 58.000 -0.073 0.000 1.120 244 F CB 1.137 40.123 39.000 -0.023 0.000 1.142 244 F HN -0.148 nan 8.300 nan 0.000 0.483 245 P HA 0.182 nan 4.420 nan 0.000 0.271 245 P C -0.783 176.369 177.300 -0.247 0.000 1.218 245 P CA -0.138 62.751 63.100 -0.352 0.000 0.780 245 P CB 1.009 32.295 31.700 -0.690 0.000 0.901 246 V N 4.196 124.004 119.914 -0.176 0.000 2.483 246 V HA 0.349 4.469 4.120 -0.000 0.000 0.297 246 V C 0.207 176.232 176.094 -0.114 0.000 1.027 246 V CA -0.502 61.732 62.300 -0.109 0.000 0.855 246 V CB 1.456 33.258 31.823 -0.034 0.000 0.995 246 V HN 0.375 nan 8.190 nan 0.000 0.424 247 I N 5.469 125.969 120.570 -0.116 0.000 2.312 247 I HA 0.312 4.482 4.170 -0.000 0.000 0.291 247 I C 0.063 176.140 176.117 -0.067 0.000 1.031 247 I CA -0.389 60.846 61.300 -0.107 0.000 1.293 247 I CB 1.023 38.952 38.000 -0.120 0.000 1.403 247 I HN 0.383 nan 8.210 nan 0.000 0.484 248 L N 6.112 127.292 121.223 -0.072 0.000 2.499 248 L HA 0.180 4.520 4.340 -0.000 0.000 0.273 248 L C 1.122 177.977 176.870 -0.026 0.000 1.195 248 L CA 0.048 54.858 54.840 -0.051 0.000 0.882 248 L CB 0.136 42.104 42.059 -0.151 0.000 1.133 248 L HN 0.718 nan 8.230 nan 0.000 0.483 249 G N 3.042 111.867 108.800 0.041 0.000 2.568 249 G HA2 0.367 4.327 3.960 -0.000 0.000 0.293 249 G HA3 0.367 4.327 3.960 -0.000 0.000 0.293 249 G C -1.770 173.211 174.900 0.136 0.000 1.347 249 G CA -0.719 44.414 45.100 0.055 0.000 1.039 249 G HN 0.493 nan 8.290 nan 0.000 0.523 250 P HA 0.003 nan 4.420 nan 0.000 0.223 250 P C 0.179 177.484 177.300 0.009 0.000 1.151 250 P CA 0.969 64.115 63.100 0.077 0.000 0.787 250 P CB 0.369 32.079 31.700 0.016 0.000 0.788 251 D N -1.091 119.301 120.400 -0.012 0.000 2.358 251 D HA 0.035 4.675 4.640 -0.000 0.000 0.224 251 D C 0.610 176.845 176.300 -0.108 0.000 1.123 251 D CA -0.089 53.852 54.000 -0.100 0.000 0.833 251 D CB -1.051 39.696 40.800 -0.087 0.000 0.946 251 D HN 0.470 nan 8.370 nan 0.000 0.505 252 H N -0.191 118.855 119.070 -0.040 0.000 2.972 252 H HA 0.213 4.769 4.556 -0.000 0.000 0.343 252 H C -2.280 173.022 175.328 -0.043 0.000 1.054 252 H CA -1.338 54.690 56.048 -0.033 0.000 1.412 252 H CB -0.147 29.599 29.762 -0.027 0.000 1.385 252 H HN -0.122 nan 8.280 nan 0.000 0.600 253 P HA -0.104 nan 4.420 nan 0.000 0.270 253 P C 1.367 178.625 177.300 -0.071 0.000 1.223 253 P CA -0.022 63.011 63.100 -0.112 0.000 0.785 253 P CB 1.075 32.745 31.700 -0.049 0.000 0.923 254 V N -0.490 119.362 119.914 -0.104 0.000 2.380 254 V HA -0.111 4.009 4.120 -0.000 0.000 0.251 254 V C 1.075 177.199 176.094 0.049 0.000 1.063 254 V CA 2.177 64.460 62.300 -0.028 0.000 1.055 254 V CB -2.195 29.598 31.823 -0.050 0.000 0.657 254 V HN 0.781 nan 8.190 nan 0.000 0.455 255 T N -2.177 112.385 114.554 0.013 0.000 2.908 255 T HA 0.799 5.149 4.350 -0.000 0.000 0.290 255 T C -0.209 174.478 174.700 -0.021 0.000 1.034 255 T CA 0.039 62.139 62.100 -0.000 0.000 1.010 255 T CB 1.786 70.640 68.868 -0.023 0.000 1.068 255 T HN 0.847 nan 8.240 nan 0.000 0.481 256 G N -0.902 107.868 108.800 -0.049 0.000 2.574 256 G HA2 0.597 4.557 3.960 -0.000 0.000 0.299 256 G HA3 0.597 4.557 3.960 -0.000 0.000 0.299 256 G C 0.355 175.152 174.900 -0.173 0.000 1.298 256 G CA -0.627 44.405 45.100 -0.113 0.000 0.952 256 G HN 1.096 nan 8.290 nan 0.000 0.477 257 G N -1.076 107.527 108.800 -0.328 0.000 3.126 257 G HA2 0.316 4.276 3.960 -0.000 0.000 0.224 257 G HA3 0.316 4.276 3.960 -0.000 0.000 0.224 257 G C -0.330 174.410 174.900 -0.267 0.000 1.142 257 G CA 0.045 44.959 45.100 -0.310 0.000 0.759 257 G HN 0.356 nan 8.290 nan 0.000 0.550 258 Y N 1.447 121.713 120.300 -0.056 0.000 2.323 258 Y HA 0.400 4.950 4.550 0.000 0.000 0.331 258 Y C -1.901 173.875 175.900 -0.206 0.000 1.092 258 Y CA -3.968 54.090 58.100 -0.070 0.000 1.150 258 Y CB 1.271 39.736 38.460 0.008 0.000 1.200 258 Y HN -0.083 nan 8.280 nan 0.000 0.472 259 P HA 0.008 nan 4.420 nan 0.000 0.264 259 P C -0.572 176.672 177.300 -0.094 0.000 1.193 259 P CA 0.119 62.930 63.100 -0.482 0.000 0.763 259 P CB 0.994 32.079 31.700 -1.025 0.000 0.810 260 V N 6.115 125.966 119.914 -0.105 0.000 2.385 260 V HA 0.101 4.221 4.120 -0.000 0.000 0.269 260 V C 1.937 178.059 176.094 0.047 0.000 1.043 260 V CA -0.020 62.265 62.300 -0.025 0.000 0.906 260 V CB 0.737 32.529 31.823 -0.052 0.000 0.995 260 V HN 0.592 nan 8.190 nan 0.000 0.467 261 I N 3.579 124.183 120.570 0.056 0.000 2.500 261 I HA 0.263 4.433 4.170 -0.000 0.000 0.252 261 I C 0.973 177.168 176.117 0.130 0.000 1.142 261 I CA 1.295 62.650 61.300 0.092 0.000 1.451 261 I CB 0.365 38.227 38.000 -0.230 0.000 1.093 261 I HN 0.737 nan 8.210 nan 0.000 0.430 262 G N -0.685 108.165 108.800 0.082 0.000 2.576 262 G HA2 0.502 4.462 3.960 -0.000 0.000 0.290 262 G HA3 0.502 4.462 3.960 -0.000 0.000 0.290 262 G C -1.946 172.971 174.900 0.029 0.000 1.442 262 G CA -0.390 44.781 45.100 0.117 0.000 0.792 262 G HN -0.155 nan 8.290 nan 0.000 0.491 263 V N 0.443 120.371 119.914 0.023 0.000 2.577 263 V HA 0.460 4.580 4.120 -0.000 0.000 0.303 263 V C 0.397 176.487 176.094 -0.007 0.000 1.042 263 V CA -0.818 61.473 62.300 -0.015 0.000 0.872 263 V CB 1.561 33.370 31.823 -0.022 0.000 0.998 263 V HN 0.730 nan 8.190 nan 0.000 0.423 264 V N 4.038 123.936 119.914 -0.027 0.000 2.694 264 V HA 0.096 4.216 4.120 -0.000 0.000 0.306 264 V C 1.185 177.276 176.094 -0.004 0.000 1.054 264 V CA 0.236 62.524 62.300 -0.020 0.000 1.161 264 V CB 1.077 32.878 31.823 -0.037 0.000 0.916 264 V HN 1.109 nan 8.190 nan 0.000 0.490 265 T N 1.336 115.897 114.554 0.012 0.000 2.932 265 T HA 0.056 4.406 4.350 -0.000 0.000 0.312 265 T C 1.046 175.755 174.700 0.015 0.000 1.071 265 T CA 0.010 62.125 62.100 0.025 0.000 1.128 265 T CB 0.838 69.730 68.868 0.041 0.000 0.984 265 T HN 0.743 nan 8.240 nan 0.000 0.549 266 E N 1.115 121.325 120.200 0.017 0.000 2.086 266 E HA -0.254 4.096 4.350 -0.000 0.000 0.200 266 E C 1.971 178.576 176.600 0.008 0.000 1.012 266 E CA 2.169 58.575 56.400 0.010 0.000 0.812 266 E CB -0.436 29.273 29.700 0.014 0.000 0.743 266 E HN 0.929 nan 8.360 nan 0.000 0.453 267 E N -0.645 119.564 120.200 0.015 0.000 2.118 267 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 267 E C 0.826 177.432 176.600 0.010 0.000 0.992 267 E CA 1.464 57.872 56.400 0.013 0.000 0.804 267 E CB -0.036 29.676 29.700 0.020 0.000 0.741 267 E HN 0.264 nan 8.360 nan 0.000 0.458 268 D N -0.417 119.989 120.400 0.011 0.000 2.339 268 D HA 0.056 4.696 4.640 -0.000 0.000 0.217 268 D C 1.605 177.902 176.300 -0.004 0.000 1.050 268 D CA 0.059 54.063 54.000 0.006 0.000 0.856 268 D CB 0.166 40.973 40.800 0.012 0.000 0.922 268 D HN 0.274 nan 8.370 nan 0.000 0.518 269 I N 0.930 121.496 120.570 -0.007 0.000 2.179 269 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 269 I C 1.661 177.770 176.117 -0.013 0.000 1.088 269 I CA 1.119 62.411 61.300 -0.013 0.000 1.357 269 I CB 0.050 38.041 38.000 -0.015 0.000 1.051 269 I HN -0.132 nan 8.210 nan 0.000 0.409 270 D N 0.919 121.313 120.400 -0.011 0.000 2.218 270 D HA -0.160 4.480 4.640 -0.000 0.000 0.204 270 D C 2.062 178.358 176.300 -0.007 0.000 0.976 270 D CA 0.973 54.966 54.000 -0.012 0.000 0.853 270 D CB -0.184 40.605 40.800 -0.019 0.000 0.939 270 D HN 0.326 nan 8.370 nan 0.000 0.481 271 K N 0.195 120.591 120.400 -0.008 0.000 2.211 271 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 271 K C 2.153 178.744 176.600 -0.014 0.000 1.047 271 K CA 0.446 56.728 56.287 -0.008 0.000 0.935 271 K CB -0.060 32.436 32.500 -0.006 0.000 0.728 271 K HN 0.200 nan 8.250 nan 0.000 0.452 272 L N -0.194 121.019 121.223 -0.017 0.000 2.131 272 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 272 L C 2.360 179.217 176.870 -0.022 0.000 1.092 272 L CA 1.192 56.017 54.840 -0.024 0.000 0.759 272 L CB -0.544 41.499 42.059 -0.027 0.000 0.903 272 L HN 0.301 nan 8.230 nan 0.000 0.435 273 G N -1.415 107.380 108.800 -0.008 0.000 2.679 273 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.212 273 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.212 273 G C 1.336 176.224 174.900 -0.020 0.000 1.137 273 G CA 0.143 45.244 45.100 0.002 0.000 0.787 273 G HN 0.268 nan 8.290 nan 0.000 0.534 274 Q N -0.170 119.612 119.800 -0.031 0.000 2.171 274 Q HA 0.214 4.554 4.340 -0.000 0.000 0.218 274 Q C 0.130 176.089 176.000 -0.069 0.000 0.822 274 Q CA -0.025 55.747 55.803 -0.053 0.000 0.987 274 Q CB 1.405 30.125 28.738 -0.031 0.000 1.144 274 Q HN 0.276 nan 8.270 nan 0.000 0.494 275 V N 2.273 122.151 119.914 -0.061 0.000 2.461 275 V HA 0.249 4.369 4.120 -0.000 0.000 0.275 275 V C 0.530 176.582 176.094 -0.070 0.000 1.047 275 V CA -0.235 62.035 62.300 -0.050 0.000 0.955 275 V CB 0.944 32.748 31.823 -0.032 0.000 0.988 275 V HN 0.077 nan 8.190 nan 0.000 0.471 276 R N 4.953 125.420 120.500 -0.055 0.000 2.457 276 R HA 0.406 4.746 4.340 -0.000 0.000 0.284 276 R C -2.545 173.771 176.300 0.027 0.000 1.024 276 R CA -1.774 54.301 56.100 -0.043 0.000 1.025 276 R CB 0.754 31.052 30.300 -0.003 0.000 1.063 276 R HN 0.437 nan 8.270 nan 0.000 0.493 277 P HA -0.030 nan 4.420 nan 0.000 0.266 277 P C 0.548 177.892 177.300 0.073 0.000 1.195 277 P CA 0.842 63.994 63.100 0.086 0.000 0.768 277 P CB 0.647 32.429 31.700 0.138 0.000 0.838 278 G N 0.930 109.756 108.800 0.043 0.000 2.234 278 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.235 278 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.235 278 G C 0.269 175.185 174.900 0.027 0.000 0.997 278 G CA -0.295 44.824 45.100 0.032 0.000 0.623 278 G HN 0.569 nan 8.290 nan 0.000 0.514 279 Q N 0.637 120.454 119.800 0.029 0.000 2.443 279 Q HA 0.517 4.857 4.340 -0.000 0.000 0.232 279 Q C -0.075 175.939 176.000 0.023 0.000 1.026 279 Q CA 0.504 56.321 55.803 0.023 0.000 0.924 279 Q CB 0.588 29.337 28.738 0.018 0.000 1.256 279 Q HN 0.245 nan 8.270 nan 0.000 0.519 280 T N 0.990 115.556 114.554 0.021 0.000 2.837 280 T HA 0.405 4.755 4.350 -0.000 0.000 0.285 280 T C -0.735 173.986 174.700 0.034 0.000 0.984 280 T CA -0.533 61.582 62.100 0.026 0.000 1.049 280 T CB 0.954 69.825 68.868 0.005 0.000 0.947 280 T HN 0.214 nan 8.240 nan 0.000 0.472 281 V N 4.563 124.518 119.914 0.068 0.000 2.448 281 V HA 0.494 4.614 4.120 -0.000 0.000 0.295 281 V C 0.085 176.229 176.094 0.083 0.000 1.025 281 V CA -0.836 61.502 62.300 0.063 0.000 0.859 281 V CB 1.646 33.499 31.823 0.050 0.000 0.988 281 V HN 0.708 nan 8.190 nan 0.000 0.431 282 R N 4.545 125.039 120.500 -0.009 0.000 2.387 282 R HA 0.711 5.051 4.340 -0.000 0.000 0.314 282 R C -1.274 174.831 176.300 -0.326 0.000 0.958 282 R CA -0.613 55.409 56.100 -0.130 0.000 0.846 282 R CB 1.767 31.996 30.300 -0.119 0.000 1.147 282 R HN 0.575 nan 8.270 nan 0.000 0.447 283 L N 3.474 124.451 121.223 -0.411 0.000 2.331 283 L HA 0.541 4.881 4.340 -0.000 0.000 0.275 283 L C -0.205 176.175 176.870 -0.817 0.000 1.022 283 L CA -0.860 53.688 54.840 -0.486 0.000 0.812 283 L CB 1.427 43.303 42.059 -0.305 0.000 1.257 283 L HN 0.467 nan 8.230 nan 0.000 0.435 284 H N 0.477 119.421 119.070 -0.211 0.000 2.865 284 H HA 0.176 4.732 4.556 -0.000 0.000 0.362 284 H C -1.413 173.838 175.328 -0.129 0.000 1.114 284 H CA -0.893 55.030 56.048 -0.208 0.000 1.208 284 H CB 1.161 30.878 29.762 -0.075 0.000 1.727 284 H HN 0.571 nan 8.280 nan 0.000 0.534 285 W N 1.377 122.727 121.300 0.083 0.000 2.264 285 W HA 0.231 4.891 4.660 0.000 0.000 0.331 285 W C 1.267 177.773 176.519 -0.021 0.000 1.364 285 W CA -0.367 56.967 57.345 -0.019 0.000 1.253 285 W CB 0.646 30.090 29.460 -0.026 0.000 1.215 285 W HN 0.767 nan 8.180 nan 0.000 0.561 286 A N 4.026 126.944 122.820 0.163 0.000 1.969 286 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 286 A C -0.059 177.634 177.584 0.181 0.000 1.169 286 A CA 1.372 53.472 52.037 0.105 0.000 0.635 286 A CB -0.539 18.485 19.000 0.040 0.000 0.810 286 A HN 0.709 nan 8.150 nan 0.000 0.445 287 Y N -4.732 115.655 120.300 0.144 0.000 2.609 287 Y HA 0.680 5.230 4.550 -0.000 0.000 0.336 287 Y C -3.396 172.530 175.900 0.045 0.000 1.129 287 Y CA -3.899 54.249 58.100 0.080 0.000 1.040 287 Y CB -0.177 38.305 38.460 0.035 0.000 1.310 287 Y HN -0.194 nan 8.280 nan 0.000 0.460 288 P HA 0.134 nan 4.420 nan 0.000 0.265 288 P C -0.503 176.784 177.300 -0.023 0.000 1.187 288 P CA -0.102 63.047 63.100 0.082 0.000 0.766 288 P CB 0.598 32.356 31.700 0.095 0.000 0.820 289 R N 2.513 122.847 120.500 -0.276 0.000 2.641 289 R HA 0.194 4.534 4.340 -0.000 0.000 0.269 289 R C 0.245 176.469 176.300 -0.127 0.000 1.074 289 R CA -0.354 55.521 56.100 -0.374 0.000 1.133 289 R CB 0.426 30.365 30.300 -0.602 0.000 1.029 289 R HN 0.414 nan 8.270 nan 0.000 0.488 290 R N 3.537 123.988 120.500 -0.081 0.000 2.234 290 R HA 0.221 4.561 4.340 -0.000 0.000 0.324 290 R C -2.001 174.299 176.300 0.001 0.000 1.054 290 R CA -1.607 54.481 56.100 -0.021 0.000 0.912 290 R CB 0.839 31.135 30.300 -0.007 0.000 1.030 290 R HN 0.509 nan 8.270 nan 0.000 0.455 291 P HA -0.042 nan 4.420 nan 0.000 0.272 291 P C -0.679 176.681 177.300 0.101 0.000 1.223 291 P CA -0.287 62.856 63.100 0.072 0.000 0.784 291 P CB 0.396 32.133 31.700 0.063 0.000 0.923 292 F N 1.593 121.552 119.950 0.013 0.000 2.518 292 F HA 0.133 4.660 4.527 -0.000 0.000 0.359 292 F C 0.792 176.596 175.800 0.006 0.000 1.118 292 F CA 0.572 58.579 58.000 0.012 0.000 1.287 292 F CB 0.488 39.500 39.000 0.020 0.000 1.132 292 F HN 0.331 nan 8.300 nan 0.000 0.587 293 E N 0.000 119.787 120.200 -0.689 0.000 2.725 293 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 293 E CA 0.000 56.136 56.400 -0.439 0.000 0.976 293 E CB 0.000 29.534 29.700 -0.276 0.000 0.812 293 E HN 0.000 nan 8.360 nan 0.000 0.440