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 3hoy_1_D DATA FIRST_RESID 4 DATA SEQUENCE STSTFQTRRR RLKKVEEEEN AATLQLGQEF QLKQINHQGE EEELIALNLS DATA SEQUENCE EARLVIKEAL VERRRAFKRS QKKXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXETREKEL ESIDVLLEQT TGGNNKDLKN TMQYLTNFSR DATA SEQUENCE FRDQETVGAV IQLLKSTGLH PFEVAQLGSL ACDTADEAKT LIPSLNNKIS DATA SEQUENCE DDELERILKE LSNLETLY 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.590 174.600 -0.017 0.000 1.055 4 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 4 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 5 T N 1.161 115.702 114.554 -0.023 0.000 3.038 5 T HA 0.943 5.293 4.350 -0.000 0.000 0.344 5 T C 0.278 174.957 174.700 -0.035 0.000 1.054 5 T CA 0.497 62.582 62.100 -0.025 0.000 1.092 5 T CB -0.259 68.597 68.868 -0.020 0.000 1.031 5 T HN 2.173 nan 8.240 nan 0.000 0.482 6 S N 2.059 117.738 115.700 -0.035 0.000 2.702 6 S HA 0.518 4.988 4.470 -0.000 0.000 0.314 6 S C 0.854 175.426 174.600 -0.047 0.000 1.244 6 S CA 0.895 59.070 58.200 -0.041 0.000 1.058 6 S CB -0.737 62.442 63.200 -0.035 0.000 0.783 6 S HN 1.459 nan 8.310 nan 0.000 0.503 7 T N 0.242 114.761 114.554 -0.058 0.000 2.859 7 T HA 0.648 4.998 4.350 -0.000 0.000 0.281 7 T C 0.987 175.655 174.700 -0.053 0.000 1.005 7 T CA -0.077 61.985 62.100 -0.063 0.000 1.025 7 T CB -0.006 68.804 68.868 -0.097 0.000 0.977 7 T HN 1.772 nan 8.240 nan 0.000 0.458 8 F N -0.060 119.865 119.950 -0.041 0.000 2.502 8 F HA 0.382 4.909 4.527 -0.000 0.000 0.286 8 F C 1.031 176.816 175.800 -0.025 0.000 1.172 8 F CA 1.182 59.167 58.000 -0.026 0.000 1.520 8 F CB -2.031 36.965 39.000 -0.007 0.000 1.127 8 F HN 1.253 nan 8.300 nan 0.000 0.642 9 Q N -0.132 119.646 119.800 -0.036 0.000 2.290 9 Q HA 0.636 4.976 4.340 -0.000 0.000 0.269 9 Q C -0.194 175.786 176.000 -0.033 0.000 1.016 9 Q CA -0.125 55.659 55.803 -0.033 0.000 0.754 9 Q CB 0.262 28.976 28.738 -0.041 0.000 1.247 9 Q HN 1.523 nan 8.270 nan 0.000 0.451 10 T N 0.947 115.487 114.554 -0.024 0.000 3.400 10 T HA 0.603 4.953 4.350 -0.000 0.000 0.362 10 T C 0.616 175.304 174.700 -0.020 0.000 1.823 10 T CA 0.188 62.274 62.100 -0.023 0.000 1.374 10 T CB -0.526 68.331 68.868 -0.018 0.000 1.130 10 T HN 1.220 nan 8.240 nan 0.000 0.744 11 R N 1.313 121.799 120.500 -0.023 0.000 2.345 11 R HA 0.632 4.972 4.340 -0.000 0.000 0.331 11 R C 0.695 176.984 176.300 -0.018 0.000 1.067 11 R CA 0.002 56.090 56.100 -0.020 0.000 0.962 11 R CB -1.294 28.992 30.300 -0.023 0.000 0.987 11 R HN 1.062 nan 8.270 nan 0.000 0.451 12 R N 1.999 122.490 120.500 -0.014 0.000 2.710 12 R HA 0.334 4.674 4.340 -0.000 0.000 0.301 12 R C 1.085 177.377 176.300 -0.013 0.000 1.331 12 R CA 0.509 56.601 56.100 -0.013 0.000 0.996 12 R CB -1.434 28.860 30.300 -0.010 0.000 1.075 12 R HN 1.364 nan 8.270 nan 0.000 0.500 13 R N 1.507 121.999 120.500 -0.014 0.000 3.572 13 R HA 0.392 4.732 4.340 -0.000 0.000 0.186 13 R C 0.934 177.228 176.300 -0.011 0.000 1.727 13 R CA 0.432 56.524 56.100 -0.013 0.000 1.267 13 R CB -1.311 28.980 30.300 -0.015 0.000 1.318 13 R HN 1.247 nan 8.270 nan 0.000 0.718 14 R N 1.051 121.545 120.500 -0.010 0.000 2.291 14 R HA 0.615 4.955 4.340 -0.000 0.000 0.333 14 R C 2.150 178.445 176.300 -0.008 0.000 1.082 14 R CA 0.802 56.897 56.100 -0.009 0.000 0.948 14 R CB -1.321 28.975 30.300 -0.008 0.000 1.009 14 R HN 2.176 nan 8.270 nan 0.000 0.460 15 L N 1.485 122.703 121.223 -0.008 0.000 3.406 15 L HA -0.408 3.932 4.340 -0.000 0.000 0.070 15 L C 2.477 179.342 176.870 -0.008 0.000 4.444 15 L CA 4.522 59.358 54.840 -0.008 0.000 0.472 15 L CB -2.445 39.610 42.059 -0.006 0.000 3.549 15 L HN 1.777 nan 8.230 nan 0.000 0.635 16 K N 0.881 121.276 120.400 -0.008 0.000 2.985 16 K HA 0.454 4.774 4.320 -0.000 0.000 0.245 16 K C 1.239 177.834 176.600 -0.009 0.000 0.838 16 K CA 1.986 58.268 56.287 -0.008 0.000 1.027 16 K CB -2.471 30.024 32.500 -0.007 0.000 0.890 16 K HN 2.519 nan 8.250 nan 0.000 0.455 17 K N 0.441 120.836 120.400 -0.009 0.000 2.024 17 K HA 0.487 4.807 4.320 -0.000 0.000 0.210 17 K C 0.232 176.826 176.600 -0.010 0.000 1.181 17 K CA 0.876 57.157 56.287 -0.010 0.000 1.234 17 K CB -1.540 30.953 32.500 -0.011 0.000 1.179 17 K HN 1.623 nan 8.250 nan 0.000 0.230 18 V N -1.239 118.669 119.914 -0.010 0.000 2.716 18 V HA 0.740 4.859 4.120 -0.000 0.000 0.284 18 V C 0.027 176.115 176.094 -0.009 0.000 1.129 18 V CA 0.420 62.715 62.300 -0.009 0.000 0.926 18 V CB 1.148 32.966 31.823 -0.008 0.000 1.051 18 V HN 1.030 nan 8.190 nan 0.000 0.458 19 E N 1.882 122.076 120.200 -0.010 0.000 1.769 19 E HA 0.475 4.825 4.350 -0.000 0.000 0.172 19 E C 0.396 176.989 176.600 -0.012 0.000 0.799 19 E CA 1.287 57.681 56.400 -0.011 0.000 1.207 19 E CB -1.106 28.587 29.700 -0.011 0.000 3.012 19 E HN 2.534 nan 8.360 nan 0.000 0.607 20 E N 1.050 121.243 120.200 -0.012 0.000 2.481 20 E HA 0.462 4.812 4.350 -0.000 0.000 0.240 20 E C 0.555 177.147 176.600 -0.012 0.000 1.193 20 E CA 0.857 57.250 56.400 -0.012 0.000 0.955 20 E CB -1.601 28.092 29.700 -0.011 0.000 1.006 20 E HN 1.435 nan 8.360 nan 0.000 0.483 21 E N 1.240 121.432 120.200 -0.014 0.000 2.451 21 E HA 0.476 4.825 4.350 -0.000 0.000 0.256 21 E C 0.708 177.298 176.600 -0.017 0.000 1.294 21 E CA 0.188 56.578 56.400 -0.016 0.000 1.005 21 E CB -0.114 29.575 29.700 -0.019 0.000 0.990 21 E HN 1.390 nan 8.360 nan 0.000 0.505 22 E N 1.002 121.190 120.200 -0.020 0.000 2.290 22 E HA 0.247 4.597 4.350 -0.000 0.000 0.277 22 E C -0.326 176.255 176.600 -0.032 0.000 1.035 22 E CA -0.010 56.377 56.400 -0.022 0.000 0.873 22 E CB -0.445 29.242 29.700 -0.021 0.000 1.029 22 E HN 0.508 nan 8.360 nan 0.000 0.419 23 N N 1.035 119.715 118.700 -0.032 0.000 2.402 23 N HA 0.478 5.218 4.740 -0.000 0.000 0.252 23 N C -0.542 174.927 175.510 -0.068 0.000 1.118 23 N CA 0.044 53.064 53.050 -0.050 0.000 0.945 23 N CB 1.046 39.512 38.487 -0.035 0.000 1.147 23 N HN 0.753 nan 8.380 nan 0.000 0.495 24 A N 1.278 124.042 122.820 -0.093 0.000 2.566 24 A HA 0.706 5.026 4.320 -0.000 0.000 0.292 24 A C -0.675 176.821 177.584 -0.146 0.000 1.112 24 A CA -0.734 51.247 52.037 -0.093 0.000 0.707 24 A CB 1.147 20.116 19.000 -0.053 0.000 1.302 24 A HN 0.544 nan 8.150 nan 0.000 0.409 25 A N 0.812 123.561 122.820 -0.119 0.000 3.026 25 A HA 0.505 4.825 4.320 -0.000 0.000 0.272 25 A C 0.487 178.043 177.584 -0.045 0.000 1.782 25 A CA 0.661 52.628 52.037 -0.116 0.000 1.451 25 A CB -1.198 17.829 19.000 0.045 0.000 1.081 25 A HN 0.817 nan 8.150 nan 0.000 0.611 26 T N 0.238 114.743 114.554 -0.081 0.000 3.144 26 T HA 0.263 4.613 4.350 -0.000 0.000 0.290 26 T C 0.596 175.236 174.700 -0.100 0.000 0.966 26 T CA -0.007 62.059 62.100 -0.057 0.000 0.907 26 T CB -0.427 68.408 68.868 -0.055 0.000 1.152 26 T HN 0.656 nan 8.240 nan 0.000 0.532 27 L N 0.646 121.779 121.223 -0.149 0.000 4.089 27 L HA -0.194 4.146 4.340 -0.000 0.000 0.408 27 L C 0.122 176.877 176.870 -0.191 0.000 1.184 27 L CA 0.529 55.240 54.840 -0.214 0.000 0.947 27 L CB -1.574 40.357 42.059 -0.213 0.000 2.066 27 L HN 0.393 nan 8.230 nan 0.000 0.851 28 Q N 0.887 120.592 119.800 -0.159 0.000 2.571 28 Q HA 0.514 4.854 4.340 -0.000 0.000 0.222 28 Q C -0.330 175.599 176.000 -0.117 0.000 1.167 28 Q CA -0.338 55.398 55.803 -0.112 0.000 0.966 28 Q CB 0.693 29.383 28.738 -0.079 0.000 1.274 28 Q HN 0.283 nan 8.270 nan 0.000 0.552 29 L N -0.205 120.954 121.223 -0.107 0.000 2.376 29 L HA 0.553 4.893 4.340 -0.000 0.000 0.267 29 L C 1.174 178.070 176.870 0.044 0.000 1.035 29 L CA -0.614 54.186 54.840 -0.067 0.000 0.800 29 L CB 0.201 42.194 42.059 -0.110 0.000 1.290 29 L HN 0.434 nan 8.230 nan 0.000 0.462 30 G N -0.635 108.251 108.800 0.144 0.000 2.902 30 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.240 30 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.240 30 G C 0.383 175.316 174.900 0.055 0.000 1.244 30 G CA -0.111 45.056 45.100 0.112 0.000 0.862 30 G HN 0.738 nan 8.290 nan 0.000 0.603 31 Q N -0.682 119.111 119.800 -0.010 0.000 2.172 31 Q HA -0.062 4.278 4.340 -0.000 0.000 0.200 31 Q C 1.643 177.602 176.000 -0.068 0.000 0.964 31 Q CA 1.087 56.873 55.803 -0.029 0.000 0.855 31 Q CB 0.148 28.862 28.738 -0.040 0.000 0.918 31 Q HN 0.672 nan 8.270 nan 0.000 0.444 32 E N -0.261 119.839 120.200 -0.167 0.000 2.379 32 E HA 0.021 4.371 4.350 -0.000 0.000 0.209 32 E C -0.943 175.284 176.600 -0.622 0.000 1.284 32 E CA 0.188 56.365 56.400 -0.373 0.000 1.333 32 E CB -0.333 29.067 29.700 -0.499 0.000 1.307 32 E HN 0.200 nan 8.360 nan 0.000 0.441 33 F N -0.502 119.438 119.950 -0.016 0.000 2.481 33 F HA 0.106 4.633 4.527 -0.000 0.000 0.388 33 F C 0.078 175.867 175.800 -0.018 0.000 1.418 33 F CA -0.833 57.159 58.000 -0.013 0.000 1.053 33 F CB 0.340 39.326 39.000 -0.024 0.000 1.831 33 F HN -0.054 nan 8.300 nan 0.000 0.483 34 Q N 0.180 120.060 119.800 0.132 0.000 2.171 34 Q HA 0.351 4.691 4.340 -0.000 0.000 0.217 34 Q C 0.902 176.953 176.000 0.085 0.000 0.995 34 Q CA -0.843 55.007 55.803 0.077 0.000 0.979 34 Q CB 1.810 30.570 28.738 0.037 0.000 1.152 34 Q HN 0.314 nan 8.270 nan 0.000 0.525 35 L N 0.560 121.821 121.223 0.064 0.000 2.027 35 L HA -0.102 4.238 4.340 -0.000 0.000 0.206 35 L C 0.281 177.191 176.870 0.068 0.000 1.074 35 L CA 1.756 56.644 54.840 0.080 0.000 0.745 35 L CB 0.089 42.200 42.059 0.086 0.000 0.898 35 L HN 0.391 nan 8.230 nan 0.000 0.433 36 K N 1.069 121.499 120.400 0.050 0.000 2.273 36 K HA 0.172 4.492 4.320 -0.000 0.000 0.287 36 K C -0.404 176.218 176.600 0.036 0.000 1.089 36 K CA -0.207 56.104 56.287 0.040 0.000 0.909 36 K CB 0.590 33.107 32.500 0.029 0.000 1.123 36 K HN 0.147 nan 8.250 nan 0.000 0.473 37 Q N 1.980 121.804 119.800 0.040 0.000 2.240 37 Q HA 0.505 4.845 4.340 -0.000 0.000 0.260 37 Q C -0.198 175.818 176.000 0.028 0.000 1.018 37 Q CA -0.804 55.020 55.803 0.035 0.000 0.898 37 Q CB 2.036 30.804 28.738 0.050 0.000 1.301 37 Q HN 0.514 nan 8.270 nan 0.000 0.469 38 I N 1.618 122.202 120.570 0.022 0.000 2.410 38 I HA 0.195 4.365 4.170 -0.000 0.000 0.286 38 I C 0.027 176.165 176.117 0.036 0.000 1.009 38 I CA -0.818 60.497 61.300 0.024 0.000 1.111 38 I CB 1.485 39.494 38.000 0.015 0.000 1.262 38 I HN 0.476 nan 8.210 nan 0.000 0.443 39 N N 4.080 122.806 118.700 0.043 0.000 2.374 39 N HA -0.109 4.631 4.740 -0.000 0.000 0.241 39 N C 1.439 177.016 175.510 0.111 0.000 1.262 39 N CA 0.609 53.697 53.050 0.064 0.000 0.880 39 N CB 0.538 39.049 38.487 0.039 0.000 1.105 39 N HN 0.636 nan 8.380 nan 0.000 0.438 40 H N 0.960 120.034 119.070 0.006 0.000 2.362 40 H HA -0.220 4.336 4.556 -0.000 0.000 0.294 40 H C 0.412 175.742 175.328 0.004 0.000 1.113 40 H CA 1.742 57.793 56.048 0.005 0.000 1.253 40 H CB 0.323 30.090 29.762 0.007 0.000 1.363 40 H HN 0.643 nan 8.280 nan 0.000 0.494 41 Q N 0.138 120.058 119.800 0.201 0.000 2.228 41 Q HA 0.213 4.553 4.340 -0.000 0.000 0.211 41 Q C 0.479 176.522 176.000 0.072 0.000 0.890 41 Q CA 0.462 56.342 55.803 0.127 0.000 0.953 41 Q CB 0.998 29.737 28.738 0.002 0.000 1.053 41 Q HN 0.664 nan 8.270 nan 0.000 0.471 42 G N 1.368 110.211 108.800 0.071 0.000 2.353 42 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.294 42 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.294 42 G C -0.775 174.141 174.900 0.027 0.000 1.077 42 G CA 0.174 45.298 45.100 0.042 0.000 1.098 42 G HN 0.393 nan 8.290 nan 0.000 0.511 43 E N -0.189 120.026 120.200 0.026 0.000 2.331 43 E HA 0.461 4.811 4.350 -0.000 0.000 0.275 43 E C -0.410 176.201 176.600 0.019 0.000 0.895 43 E CA -1.142 55.268 56.400 0.017 0.000 0.753 43 E CB 1.790 31.496 29.700 0.010 0.000 1.216 43 E HN 0.357 nan 8.360 nan 0.000 0.434 44 E N 1.497 121.707 120.200 0.017 0.000 2.452 44 E HA 0.013 4.363 4.350 -0.000 0.000 0.261 44 E C -0.553 176.060 176.600 0.022 0.000 0.987 44 E CA 0.734 57.145 56.400 0.020 0.000 0.926 44 E CB 0.753 30.464 29.700 0.019 0.000 0.934 44 E HN 0.350 nan 8.360 nan 0.000 0.452 45 E N 2.065 122.282 120.200 0.028 0.000 2.321 45 E HA 0.082 4.432 4.350 -0.000 0.000 0.278 45 E C -1.354 175.269 176.600 0.038 0.000 0.902 45 E CA -0.444 55.973 56.400 0.029 0.000 0.758 45 E CB 1.695 31.413 29.700 0.031 0.000 1.213 45 E HN 0.437 nan 8.360 nan 0.000 0.426 46 E N 4.005 124.229 120.200 0.039 0.000 2.338 46 E HA 0.066 4.416 4.350 -0.000 0.000 0.272 46 E C 0.004 176.641 176.600 0.062 0.000 1.029 46 E CA -0.652 55.778 56.400 0.051 0.000 0.872 46 E CB 0.712 30.440 29.700 0.046 0.000 1.015 46 E HN 0.407 nan 8.360 nan 0.000 0.417 47 L N 5.163 126.434 121.223 0.081 0.000 2.714 47 L HA -0.140 4.200 4.340 -0.000 0.000 0.301 47 L C -0.478 176.446 176.870 0.088 0.000 1.248 47 L CA 1.030 55.932 54.840 0.104 0.000 0.885 47 L CB -0.017 42.117 42.059 0.125 0.000 1.143 47 L HN 0.559 nan 8.230 nan 0.000 0.500 48 I N 5.985 126.611 120.570 0.093 0.000 2.347 48 I HA 0.276 4.446 4.170 -0.000 0.000 0.283 48 I C 0.559 176.716 176.117 0.066 0.000 1.058 48 I CA -0.402 60.939 61.300 0.069 0.000 1.202 48 I CB 0.477 38.514 38.000 0.063 0.000 1.386 48 I HN 0.653 nan 8.210 nan 0.000 0.475 49 A N 8.033 130.883 122.820 0.051 0.000 2.305 49 A HA 0.857 5.177 4.320 -0.000 0.000 0.322 49 A C -0.460 177.127 177.584 0.006 0.000 1.187 49 A CA -0.495 51.562 52.037 0.034 0.000 0.825 49 A CB 1.045 20.074 19.000 0.049 0.000 1.164 49 A HN 0.656 nan 8.150 nan 0.000 0.498 50 L N 2.353 123.574 121.223 -0.004 0.000 2.346 50 L HA 0.398 4.738 4.340 -0.000 0.000 0.276 50 L C -0.306 176.547 176.870 -0.028 0.000 1.006 50 L CA -1.080 53.752 54.840 -0.014 0.000 0.817 50 L CB 1.912 43.972 42.059 0.003 0.000 1.272 50 L HN 0.920 nan 8.230 nan 0.000 0.421 51 N N 2.458 121.133 118.700 -0.042 0.000 2.493 51 N HA 0.493 5.233 4.740 -0.000 0.000 0.275 51 N C -0.152 175.363 175.510 0.007 0.000 1.186 51 N CA -0.742 52.286 53.050 -0.036 0.000 0.978 51 N CB 0.702 39.151 38.487 -0.063 0.000 1.184 51 N HN 0.443 nan 8.380 nan 0.000 0.487 52 L N 0.008 121.259 121.223 0.047 0.000 2.347 52 L HA -0.169 4.171 4.340 -0.000 0.000 0.249 52 L C 1.624 178.545 176.870 0.084 0.000 1.260 52 L CA 0.982 55.871 54.840 0.081 0.000 0.815 52 L CB -0.326 41.788 42.059 0.092 0.000 1.096 52 L HN 1.100 nan 8.230 nan 0.000 0.604 53 S N -1.709 114.051 115.700 0.100 0.000 1.825 53 S HA -0.475 3.995 4.470 -0.000 0.000 0.220 53 S C 1.532 176.175 174.600 0.073 0.000 0.934 53 S CA 1.727 59.998 58.200 0.119 0.000 1.630 53 S CB -1.390 61.941 63.200 0.219 0.000 2.171 53 S HN 0.902 nan 8.310 nan 0.000 0.545 54 E N 2.426 122.644 120.200 0.029 0.000 2.153 54 E HA 0.005 4.355 4.350 -0.000 0.000 0.194 54 E C 2.058 178.666 176.600 0.014 0.000 0.988 54 E CA 1.244 57.641 56.400 -0.006 0.000 0.811 54 E CB -0.612 29.058 29.700 -0.050 0.000 0.746 54 E HN 0.985 nan 8.360 nan 0.000 0.466 55 A N 0.710 123.546 122.820 0.028 0.000 2.218 55 A HA 0.040 4.360 4.320 -0.000 0.000 0.209 55 A C 2.000 179.610 177.584 0.044 0.000 1.168 55 A CA 0.320 52.378 52.037 0.034 0.000 0.804 55 A CB -0.211 18.812 19.000 0.039 0.000 0.834 55 A HN 0.161 nan 8.150 nan 0.000 0.482 56 R N -0.231 120.301 120.500 0.054 0.000 2.080 56 R HA 0.095 4.435 4.340 -0.000 0.000 0.222 56 R C 1.568 177.895 176.300 0.046 0.000 1.107 56 R CA 0.843 56.978 56.100 0.059 0.000 0.980 56 R CB -0.222 30.123 30.300 0.075 0.000 0.879 56 R HN 0.498 nan 8.270 nan 0.000 0.439 57 L N 0.266 121.514 121.223 0.042 0.000 2.023 57 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 57 L C 2.467 179.349 176.870 0.021 0.000 1.073 57 L CA 0.886 55.745 54.840 0.031 0.000 0.745 57 L CB -0.637 41.438 42.059 0.027 0.000 0.900 57 L HN 0.034 nan 8.230 nan 0.000 0.435 58 V N 0.786 120.711 119.914 0.019 0.000 2.215 58 V HA -0.375 3.745 4.120 -0.000 0.000 0.249 58 V C 2.419 178.521 176.094 0.014 0.000 1.054 58 V CA 2.333 64.642 62.300 0.015 0.000 1.012 58 V CB -0.427 31.406 31.823 0.017 0.000 0.639 58 V HN 0.291 nan 8.190 nan 0.000 0.448 59 I N -0.230 120.351 120.570 0.018 0.000 2.087 59 I HA -0.383 3.787 4.170 -0.000 0.000 0.240 59 I C 2.629 178.749 176.117 0.004 0.000 1.054 59 I CA 2.512 63.819 61.300 0.012 0.000 1.311 59 I CB -0.571 37.440 38.000 0.019 0.000 1.024 59 I HN 0.384 nan 8.210 nan 0.000 0.402 60 K N 1.276 121.682 120.400 0.011 0.000 2.015 60 K HA -0.335 3.985 4.320 -0.000 0.000 0.216 60 K C 2.064 178.662 176.600 -0.003 0.000 1.052 60 K CA 2.514 58.804 56.287 0.006 0.000 0.937 60 K CB -0.341 32.169 32.500 0.017 0.000 0.719 60 K HN 0.336 nan 8.250 nan 0.000 0.446 61 E N -0.107 120.094 120.200 0.002 0.000 2.065 61 E HA -0.277 4.073 4.350 -0.000 0.000 0.201 61 E C 1.819 178.413 176.600 -0.010 0.000 1.016 61 E CA 1.840 58.239 56.400 -0.001 0.000 0.818 61 E CB -0.345 29.357 29.700 0.004 0.000 0.749 61 E HN 0.485 nan 8.360 nan 0.000 0.453 62 A N 1.068 123.882 122.820 -0.010 0.000 1.877 62 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 62 A C 2.278 179.834 177.584 -0.047 0.000 1.186 62 A CA 1.207 53.233 52.037 -0.019 0.000 0.620 62 A CB -0.699 18.295 19.000 -0.010 0.000 0.822 62 A HN 0.421 nan 8.150 nan 0.000 0.443 63 L N -0.193 121.000 121.223 -0.050 0.000 2.189 63 L HA -0.163 4.177 4.340 -0.000 0.000 0.214 63 L C 2.479 179.291 176.870 -0.098 0.000 1.097 63 L CA 1.547 56.338 54.840 -0.083 0.000 0.764 63 L CB -0.802 41.223 42.059 -0.056 0.000 0.900 63 L HN 0.293 nan 8.230 nan 0.000 0.436 64 V N -0.737 119.141 119.914 -0.060 0.000 2.283 64 V HA -0.184 3.936 4.120 -0.000 0.000 0.239 64 V C 2.402 178.466 176.094 -0.050 0.000 1.035 64 V CA 1.270 63.541 62.300 -0.049 0.000 1.018 64 V CB -0.220 31.590 31.823 -0.023 0.000 0.658 64 V HN 0.268 nan 8.190 nan 0.000 0.459 65 E N 0.295 120.476 120.200 -0.032 0.000 2.187 65 E HA -0.275 4.075 4.350 -0.000 0.000 0.199 65 E C 2.253 178.838 176.600 -0.025 0.000 1.004 65 E CA 1.681 58.072 56.400 -0.016 0.000 0.813 65 E CB -0.298 29.399 29.700 -0.005 0.000 0.736 65 E HN 0.417 nan 8.360 nan 0.000 0.468 66 R N -0.116 120.336 120.500 -0.080 0.000 2.062 66 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 66 R C 2.436 178.597 176.300 -0.232 0.000 1.128 66 R CA 1.215 57.221 56.100 -0.157 0.000 0.960 66 R CB -0.209 29.922 30.300 -0.281 0.000 0.855 66 R HN 0.054 nan 8.270 nan 0.000 0.432 67 R N 0.617 120.973 120.500 -0.240 0.000 2.127 67 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 67 R C 2.178 178.494 176.300 0.027 0.000 1.134 67 R CA 1.548 57.556 56.100 -0.153 0.000 0.975 67 R CB -0.057 30.185 30.300 -0.096 0.000 0.865 67 R HN 0.289 nan 8.270 nan 0.000 0.447 68 R N -0.333 120.180 120.500 0.023 0.000 2.075 68 R HA -0.078 4.262 4.340 -0.000 0.000 0.230 68 R C 2.342 178.705 176.300 0.106 0.000 1.140 68 R CA 1.530 57.664 56.100 0.057 0.000 0.928 68 R CB -0.504 29.817 30.300 0.034 0.000 0.834 68 R HN 0.189 nan 8.270 nan 0.000 0.429 69 A N 0.608 123.503 122.820 0.124 0.000 2.024 69 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 69 A C 1.824 179.548 177.584 0.234 0.000 1.164 69 A CA 1.176 53.305 52.037 0.154 0.000 0.643 69 A CB -0.612 18.481 19.000 0.155 0.000 0.806 69 A HN 0.239 nan 8.150 nan 0.000 0.451 70 F N -0.021 119.935 119.950 0.010 0.000 2.408 70 F HA -0.042 4.485 4.527 -0.000 0.000 0.300 70 F C 2.100 177.905 175.800 0.008 0.000 1.090 70 F CA 1.291 59.297 58.000 0.009 0.000 1.427 70 F CB 0.095 39.101 39.000 0.009 0.000 1.070 70 F HN 0.224 nan 8.300 nan 0.000 0.549 71 K N -1.012 119.490 120.400 0.170 0.000 2.367 71 K HA 0.136 4.456 4.320 -0.000 0.000 0.195 71 K C 1.795 178.427 176.600 0.053 0.000 1.060 71 K CA -0.060 56.280 56.287 0.089 0.000 1.022 71 K CB 0.350 32.900 32.500 0.083 0.000 0.894 71 K HN 0.135 nan 8.250 nan 0.000 0.540 72 R N 0.876 121.410 120.500 0.057 0.000 2.235 72 R HA -0.035 4.305 4.340 -0.000 0.000 0.213 72 R C 1.998 178.309 176.300 0.019 0.000 1.059 72 R CA 1.428 57.550 56.100 0.036 0.000 0.997 72 R CB 0.009 30.333 30.300 0.040 0.000 0.884 72 R HN 0.100 nan 8.270 nan 0.000 0.462 73 S N -0.477 115.229 115.700 0.010 0.000 2.517 73 S HA 0.032 4.502 4.470 -0.000 0.000 0.214 73 S C 1.375 175.959 174.600 -0.026 0.000 0.991 73 S CA -0.200 57.988 58.200 -0.020 0.000 0.906 73 S CB 0.371 63.538 63.200 -0.055 0.000 0.789 73 S HN 0.219 nan 8.310 nan 0.000 0.513 74 Q N 0.595 120.389 119.800 -0.010 0.000 2.282 74 Q HA 0.221 4.561 4.340 -0.000 0.000 0.205 74 Q C 1.065 177.064 176.000 -0.002 0.000 0.915 74 Q CA -0.097 55.701 55.803 -0.008 0.000 0.949 74 Q CB 0.183 28.925 28.738 0.008 0.000 1.035 74 Q HN 0.325 nan 8.270 nan 0.000 0.484 75 K N 1.018 121.417 120.400 -0.002 0.000 1.991 75 K HA 0.041 4.361 4.320 -0.000 0.000 0.208 75 K C 0.989 177.587 176.600 -0.003 0.000 1.038 75 K CA 1.057 57.344 56.287 0.001 0.000 0.943 75 K CB 0.125 32.627 32.500 0.003 0.000 0.736 75 K HN 0.038 nan 8.250 nan 0.000 0.440 118 T N 3.085 117.695 114.554 0.094 0.000 2.243 118 T HA -0.096 4.254 4.350 -0.000 0.000 0.558 118 T C 0.777 175.525 174.700 0.080 0.000 0.868 118 T CA 0.386 62.542 62.100 0.093 0.000 2.962 118 T CB -0.508 68.389 68.868 0.049 0.000 1.827 118 T HN 0.691 nan 8.240 nan 0.000 0.523 119 R N 2.156 122.710 120.500 0.091 0.000 2.273 119 R HA -0.267 4.073 4.340 -0.000 0.000 0.229 119 R C 2.243 178.532 176.300 -0.018 0.000 1.104 119 R CA 2.543 58.629 56.100 -0.024 0.000 0.870 119 R CB -0.748 29.462 30.300 -0.150 0.000 0.894 119 R HN 0.899 nan 8.270 nan 0.000 0.421 120 E N 0.834 121.021 120.200 -0.021 0.000 2.171 120 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 120 E C 1.738 178.339 176.600 0.002 0.000 0.997 120 E CA 1.528 57.919 56.400 -0.013 0.000 0.810 120 E CB 0.047 29.739 29.700 -0.013 0.000 0.738 120 E HN 0.339 nan 8.360 nan 0.000 0.467 121 K N 0.051 120.458 120.400 0.012 0.000 2.155 121 K HA -0.101 4.219 4.320 -0.000 0.000 0.203 121 K C 2.159 178.770 176.600 0.019 0.000 1.052 121 K CA 0.988 57.285 56.287 0.016 0.000 0.948 121 K CB -0.002 32.511 32.500 0.021 0.000 0.728 121 K HN 0.158 nan 8.250 nan 0.000 0.448 122 E N 1.076 121.291 120.200 0.024 0.000 2.072 122 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 122 E C 1.773 178.385 176.600 0.021 0.000 0.982 122 E CA 0.452 56.868 56.400 0.027 0.000 0.803 122 E CB 0.102 29.825 29.700 0.039 0.000 0.755 122 E HN 0.185 nan 8.360 nan 0.000 0.453 123 L N 0.962 122.194 121.223 0.015 0.000 2.450 123 L HA -0.201 4.139 4.340 -0.000 0.000 0.225 123 L C 2.411 179.290 176.870 0.015 0.000 1.145 123 L CA 0.998 55.848 54.840 0.016 0.000 0.801 123 L CB -0.334 41.732 42.059 0.012 0.000 0.924 123 L HN 0.282 nan 8.230 nan 0.000 0.447 124 E N -0.022 120.186 120.200 0.014 0.000 2.065 124 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 124 E C 2.294 178.902 176.600 0.013 0.000 0.960 124 E CA 0.961 57.369 56.400 0.013 0.000 0.824 124 E CB 0.100 29.807 29.700 0.011 0.000 0.793 124 E HN 0.404 nan 8.360 nan 0.000 0.459 125 S N 0.733 116.441 115.700 0.014 0.000 2.400 125 S HA -0.138 4.332 4.470 -0.000 0.000 0.232 125 S C 2.068 176.675 174.600 0.012 0.000 1.025 125 S CA 0.968 59.176 58.200 0.014 0.000 0.993 125 S CB -0.468 62.742 63.200 0.016 0.000 0.808 125 S HN 0.315 nan 8.310 nan 0.000 0.478 126 I N 1.794 122.373 120.570 0.014 0.000 2.277 126 I HA -0.093 4.077 4.170 -0.000 0.000 0.243 126 I C 2.146 178.269 176.117 0.010 0.000 1.094 126 I CA 1.276 62.583 61.300 0.012 0.000 1.393 126 I CB -0.447 37.565 38.000 0.019 0.000 1.078 126 I HN 0.188 nan 8.210 nan 0.000 0.417 127 D N 0.441 120.849 120.400 0.013 0.000 2.315 127 D HA -0.145 4.495 4.640 -0.000 0.000 0.211 127 D C 2.055 178.360 176.300 0.009 0.000 0.977 127 D CA 0.838 54.845 54.000 0.012 0.000 0.894 127 D CB 0.102 40.910 40.800 0.014 0.000 0.910 127 D HN 0.117 nan 8.370 nan 0.000 0.490 128 V N 0.138 120.057 119.914 0.008 0.000 2.341 128 V HA -0.133 3.987 4.120 -0.000 0.000 0.240 128 V C 2.302 178.397 176.094 0.001 0.000 1.035 128 V CA 0.685 62.989 62.300 0.007 0.000 1.033 128 V CB -0.272 31.556 31.823 0.008 0.000 0.678 128 V HN 0.146 nan 8.190 nan 0.000 0.464 129 L N 0.103 121.323 121.223 -0.004 0.000 2.089 129 L HA -0.217 4.123 4.340 -0.000 0.000 0.213 129 L C 2.111 178.964 176.870 -0.028 0.000 1.079 129 L CA 1.999 56.828 54.840 -0.019 0.000 0.758 129 L CB -0.809 41.238 42.059 -0.020 0.000 0.891 129 L HN 0.233 nan 8.230 nan 0.000 0.433 130 L N -0.477 120.737 121.223 -0.016 0.000 1.943 130 L HA -0.238 4.102 4.340 -0.000 0.000 0.215 130 L C 2.117 178.981 176.870 -0.011 0.000 1.074 130 L CA 1.727 56.556 54.840 -0.017 0.000 0.759 130 L CB -0.781 41.276 42.059 -0.003 0.000 0.888 130 L HN 0.259 nan 8.230 nan 0.000 0.433 131 E N 0.042 120.244 120.200 0.002 0.000 2.452 131 E HA -0.201 4.149 4.350 -0.000 0.000 0.209 131 E C 0.795 177.406 176.600 0.019 0.000 1.228 131 E CA 0.307 56.714 56.400 0.013 0.000 0.968 131 E CB -0.052 29.657 29.700 0.015 0.000 0.947 131 E HN 0.556 nan 8.360 nan 0.000 0.564 132 Q N -1.514 118.290 119.800 0.007 0.000 2.036 132 Q HA 0.057 4.397 4.340 -0.000 0.000 0.208 132 Q C 0.442 176.431 176.000 -0.018 0.000 0.770 132 Q CA 0.340 56.155 55.803 0.021 0.000 0.992 132 Q CB 1.399 30.146 28.738 0.014 0.000 1.209 132 Q HN 0.220 nan 8.270 nan 0.000 0.445 133 T N -3.615 110.892 114.554 -0.079 0.000 3.515 133 T HA 0.158 4.508 4.350 -0.000 0.000 0.306 133 T C 0.286 174.900 174.700 -0.144 0.000 0.881 133 T CA -0.164 61.779 62.100 -0.261 0.000 0.930 133 T CB 0.633 69.265 68.868 -0.393 0.000 1.206 133 T HN -0.128 nan 8.240 nan 0.000 0.662 134 T N 0.732 115.265 114.554 -0.034 0.000 2.924 134 T HA 0.604 4.954 4.350 -0.000 0.000 0.291 134 T C 1.387 176.107 174.700 0.034 0.000 1.045 134 T CA -0.247 61.850 62.100 -0.003 0.000 1.015 134 T CB 1.672 70.534 68.868 -0.009 0.000 1.103 134 T HN 0.137 nan 8.240 nan 0.000 0.496 135 G N -0.212 108.610 108.800 0.037 0.000 2.653 135 G HA2 0.238 4.198 3.960 -0.000 0.000 0.212 135 G HA3 0.238 4.198 3.960 -0.000 0.000 0.212 135 G C 1.401 176.320 174.900 0.031 0.000 1.138 135 G CA 0.680 45.805 45.100 0.041 0.000 0.782 135 G HN 1.384 nan 8.290 nan 0.000 0.535 136 G N 1.171 109.986 108.800 0.025 0.000 2.480 136 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.246 136 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.246 136 G C 1.354 176.264 174.900 0.016 0.000 1.073 136 G CA 1.060 46.173 45.100 0.020 0.000 0.643 136 G HN 0.893 nan 8.290 nan 0.000 0.525 137 N N 1.085 119.794 118.700 0.016 0.000 2.353 137 N HA 0.035 4.775 4.740 -0.000 0.000 0.185 137 N C 0.788 176.304 175.510 0.010 0.000 1.098 137 N CA 0.583 53.641 53.050 0.012 0.000 0.872 137 N CB -0.447 38.047 38.487 0.012 0.000 0.970 137 N HN 0.313 nan 8.380 nan 0.000 0.467 138 N N 2.374 121.081 118.700 0.010 0.000 3.058 138 N HA -0.073 4.667 4.740 -0.000 0.000 0.317 138 N C 1.012 176.525 175.510 0.005 0.000 1.266 138 N CA 0.061 53.115 53.050 0.007 0.000 1.145 138 N CB 0.021 38.512 38.487 0.008 0.000 1.426 138 N HN 0.429 nan 8.380 nan 0.000 0.561 139 K N -0.550 119.852 120.400 0.003 0.000 2.144 139 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 139 K C 0.988 177.586 176.600 -0.003 0.000 1.047 139 K CA 1.695 57.983 56.287 0.002 0.000 0.927 139 K CB -0.060 32.440 32.500 -0.000 0.000 0.716 139 K HN 0.053 nan 8.250 nan 0.000 0.454 140 D N 0.541 120.937 120.400 -0.006 0.000 2.088 140 D HA -0.162 4.478 4.640 -0.000 0.000 0.191 140 D C 1.804 178.099 176.300 -0.009 0.000 0.992 140 D CA 1.466 55.458 54.000 -0.014 0.000 0.831 140 D CB -0.559 40.234 40.800 -0.013 0.000 0.973 140 D HN 0.189 nan 8.370 nan 0.000 0.447 141 L N 0.911 122.134 121.223 -0.001 0.000 2.079 141 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 141 L C 2.040 178.916 176.870 0.011 0.000 1.081 141 L CA 1.806 56.648 54.840 0.004 0.000 0.752 141 L CB -0.437 41.624 42.059 0.004 0.000 0.896 141 L HN -0.065 nan 8.230 nan 0.000 0.433 142 K N -0.747 119.659 120.400 0.010 0.000 1.985 142 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 142 K C 1.955 178.570 176.600 0.024 0.000 1.047 142 K CA 1.761 58.058 56.287 0.016 0.000 0.932 142 K CB -0.113 32.396 32.500 0.014 0.000 0.716 142 K HN 0.360 nan 8.250 nan 0.000 0.439 143 N N 0.158 118.868 118.700 0.016 0.000 2.036 143 N HA -0.161 4.579 4.740 -0.000 0.000 0.195 143 N C 1.793 177.327 175.510 0.039 0.000 1.037 143 N CA 2.028 55.091 53.050 0.021 0.000 0.855 143 N CB -1.014 37.467 38.487 -0.010 0.000 1.033 143 N HN 0.248 nan 8.380 nan 0.000 0.423 144 T N 1.641 116.204 114.554 0.014 0.000 2.699 144 T HA -0.100 4.250 4.350 -0.000 0.000 0.268 144 T C 1.845 176.603 174.700 0.096 0.000 1.036 144 T CA 1.043 63.165 62.100 0.035 0.000 1.147 144 T CB -0.100 68.773 68.868 0.008 0.000 0.862 144 T HN 0.108 nan 8.240 nan 0.000 0.446 145 M N 1.120 120.760 119.600 0.065 0.000 2.229 145 M HA 0.002 4.482 4.480 -0.000 0.000 0.264 145 M C 2.313 178.661 176.300 0.079 0.000 1.063 145 M CA 1.270 56.609 55.300 0.065 0.000 1.114 145 M CB -1.046 31.579 32.600 0.041 0.000 1.387 145 M HN 0.314 nan 8.290 nan 0.000 0.420 146 Q N -1.299 118.553 119.800 0.087 0.000 1.969 146 Q HA -0.189 4.151 4.340 -0.000 0.000 0.198 146 Q C 2.139 178.221 176.000 0.138 0.000 0.978 146 Q CA 1.644 57.502 55.803 0.093 0.000 0.830 146 Q CB -0.867 27.922 28.738 0.086 0.000 0.896 146 Q HN 0.523 nan 8.270 nan 0.000 0.431 147 Y N 1.951 122.258 120.300 0.012 0.000 2.002 147 Y HA -0.329 4.221 4.550 -0.000 0.000 0.268 147 Y C 2.199 178.120 175.900 0.035 0.000 1.177 147 Y CA 1.848 59.919 58.100 -0.048 0.000 1.111 147 Y CB -0.657 37.692 38.460 -0.185 0.000 0.952 147 Y HN 0.023 nan 8.280 nan 0.000 0.491 148 L N -0.800 120.515 121.223 0.154 0.000 2.021 148 L HA -0.354 3.986 4.340 -0.000 0.000 0.215 148 L C 2.471 179.365 176.870 0.040 0.000 1.074 148 L CA 2.214 57.100 54.840 0.076 0.000 0.760 148 L CB -0.970 41.162 42.059 0.121 0.000 0.889 148 L HN 0.337 nan 8.230 nan 0.000 0.433 149 T N -0.820 113.765 114.554 0.053 0.000 2.708 149 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 149 T C 1.708 176.390 174.700 -0.030 0.000 1.037 149 T CA 1.324 63.439 62.100 0.024 0.000 1.146 149 T CB -0.208 68.675 68.868 0.026 0.000 0.865 149 T HN 0.306 nan 8.240 nan 0.000 0.435 150 N N 0.096 118.807 118.700 0.018 0.000 2.381 150 N HA -0.003 4.737 4.740 -0.000 0.000 0.182 150 N C 0.560 175.985 175.510 -0.143 0.000 1.025 150 N CA 0.882 53.907 53.050 -0.042 0.000 0.888 150 N CB -0.042 38.498 38.487 0.089 0.000 0.965 150 N HN 0.353 nan 8.380 nan 0.000 0.438 151 F N 0.019 119.775 119.950 -0.324 0.000 2.688 151 F HA 0.299 4.826 4.527 -0.000 0.000 0.310 151 F C 0.838 176.516 175.800 -0.204 0.000 1.098 151 F CA -0.530 57.273 58.000 -0.328 0.000 1.228 151 F CB 0.019 38.690 39.000 -0.549 0.000 1.042 151 F HN -0.349 nan 8.300 nan 0.000 0.557 152 S N 0.834 116.544 115.700 0.017 0.000 2.560 152 S HA 0.106 4.576 4.470 -0.000 0.000 0.284 152 S C 1.489 176.168 174.600 0.131 0.000 1.327 152 S CA -0.235 58.027 58.200 0.105 0.000 1.055 152 S CB 1.070 64.355 63.200 0.141 0.000 0.868 152 S HN 0.353 nan 8.310 nan 0.000 0.506 153 R N 0.812 121.443 120.500 0.219 0.000 2.334 153 R HA 0.225 4.565 4.340 -0.000 0.000 0.212 153 R C -1.039 175.061 176.300 -0.333 0.000 0.897 153 R CA 0.423 56.524 56.100 0.003 0.000 1.056 153 R CB 0.280 30.597 30.300 0.029 0.000 1.046 153 R HN 0.535 nan 8.270 nan 0.000 0.513 154 F N -0.784 119.234 119.950 0.114 0.000 2.585 154 F HA 0.389 4.916 4.527 -0.000 0.000 0.319 154 F C 0.592 176.432 175.800 0.067 0.000 1.165 154 F CA -1.017 57.014 58.000 0.051 0.000 0.949 154 F CB 1.567 40.579 39.000 0.021 0.000 1.218 154 F HN -0.267 nan 8.300 nan 0.000 0.453 155 R N 0.406 120.991 120.500 0.143 0.000 2.362 155 R HA 0.209 4.549 4.340 -0.000 0.000 0.227 155 R C -1.011 175.330 176.300 0.067 0.000 0.905 155 R CA 0.223 56.394 56.100 0.118 0.000 1.067 155 R CB 0.219 30.550 30.300 0.052 0.000 1.078 155 R HN 0.564 nan 8.270 nan 0.000 0.516 156 D N 0.397 120.836 120.400 0.067 0.000 2.408 156 D HA 0.015 4.655 4.640 -0.000 0.000 0.243 156 D C 0.289 176.617 176.300 0.047 0.000 1.075 156 D CA -0.352 53.672 54.000 0.041 0.000 0.832 156 D CB 2.110 42.919 40.800 0.015 0.000 1.162 156 D HN -0.106 nan 8.370 nan 0.000 0.515 157 Q N 1.907 121.725 119.800 0.031 0.000 2.325 157 Q HA -0.248 4.092 4.340 -0.000 0.000 0.211 157 Q C 0.631 176.637 176.000 0.010 0.000 0.988 157 Q CA 1.898 57.711 55.803 0.018 0.000 0.887 157 Q CB 0.132 28.878 28.738 0.012 0.000 0.915 157 Q HN 0.605 nan 8.270 nan 0.000 0.440 158 E N -1.100 119.109 120.200 0.015 0.000 2.042 158 E HA -0.076 4.274 4.350 -0.000 0.000 0.189 158 E C 1.984 178.595 176.600 0.020 0.000 0.974 158 E CA 1.507 57.914 56.400 0.011 0.000 0.806 158 E CB -0.253 29.452 29.700 0.009 0.000 0.769 158 E HN 0.538 nan 8.360 nan 0.000 0.451 159 T N 0.766 115.348 114.554 0.047 0.000 2.684 159 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 159 T C 2.159 176.900 174.700 0.069 0.000 1.036 159 T CA 1.184 63.343 62.100 0.099 0.000 1.148 159 T CB -0.687 68.280 68.868 0.166 0.000 0.863 159 T HN -0.050 nan 8.240 nan 0.000 0.436 160 V N 1.700 121.630 119.914 0.027 0.000 2.867 160 V HA -0.003 4.117 4.120 -0.000 0.000 0.260 160 V C 2.738 178.756 176.094 -0.127 0.000 1.099 160 V CA 1.588 63.816 62.300 -0.120 0.000 1.122 160 V CB -1.207 30.581 31.823 -0.058 0.000 0.708 160 V HN 0.716 nan 8.190 nan 0.000 0.490 161 G N -0.851 107.912 108.800 -0.061 0.000 2.492 161 G HA2 0.059 4.019 3.960 -0.000 0.000 0.214 161 G HA3 0.059 4.019 3.960 -0.000 0.000 0.214 161 G C 1.692 176.559 174.900 -0.055 0.000 1.147 161 G CA 0.751 45.819 45.100 -0.054 0.000 0.809 161 G HN 0.543 nan 8.290 nan 0.000 0.533 162 A N 0.790 123.587 122.820 -0.039 0.000 1.855 162 A HA 0.063 4.383 4.320 -0.000 0.000 0.215 162 A C 2.591 180.145 177.584 -0.050 0.000 1.191 162 A CA 1.933 53.956 52.037 -0.023 0.000 0.613 162 A CB -0.789 18.220 19.000 0.014 0.000 0.829 162 A HN 0.294 nan 8.150 nan 0.000 0.442 163 V N 0.590 120.440 119.914 -0.106 0.000 2.252 163 V HA -0.350 3.770 4.120 -0.000 0.000 0.249 163 V C 2.416 178.417 176.094 -0.154 0.000 1.056 163 V CA 2.231 64.419 62.300 -0.187 0.000 1.022 163 V CB -1.049 30.437 31.823 -0.563 0.000 0.641 163 V HN 0.565 nan 8.190 nan 0.000 0.445 164 I N -0.333 120.143 120.570 -0.157 0.000 2.099 164 I HA -0.321 3.849 4.170 -0.000 0.000 0.239 164 I C 2.924 178.999 176.117 -0.069 0.000 1.066 164 I CA 1.945 63.179 61.300 -0.110 0.000 1.324 164 I CB -0.578 37.365 38.000 -0.094 0.000 1.037 164 I HN 0.395 nan 8.210 nan 0.000 0.401 165 Q N 0.162 119.929 119.800 -0.054 0.000 2.045 165 Q HA -0.282 4.058 4.340 -0.000 0.000 0.206 165 Q C 2.252 178.233 176.000 -0.032 0.000 0.991 165 Q CA 1.829 57.611 55.803 -0.036 0.000 0.851 165 Q CB -0.499 28.223 28.738 -0.027 0.000 0.911 165 Q HN 0.384 nan 8.270 nan 0.000 0.418 166 L N 0.960 122.164 121.223 -0.033 0.000 1.941 166 L HA -0.251 4.089 4.340 -0.000 0.000 0.224 166 L C 2.213 179.067 176.870 -0.028 0.000 1.081 166 L CA 1.823 56.649 54.840 -0.023 0.000 0.784 166 L CB -0.987 41.062 42.059 -0.016 0.000 0.894 166 L HN 0.208 nan 8.230 nan 0.000 0.436 167 L N -0.528 120.673 121.223 -0.038 0.000 1.997 167 L HA -0.302 4.038 4.340 -0.000 0.000 0.216 167 L C 2.603 179.450 176.870 -0.038 0.000 1.074 167 L CA 1.651 56.468 54.840 -0.039 0.000 0.763 167 L CB -1.036 40.990 42.059 -0.054 0.000 0.890 167 L HN 0.300 nan 8.230 nan 0.000 0.434 168 K N 0.384 120.760 120.400 -0.040 0.000 2.304 168 K HA -0.200 4.120 4.320 -0.000 0.000 0.204 168 K C 2.126 178.708 176.600 -0.031 0.000 1.044 168 K CA 1.787 58.053 56.287 -0.035 0.000 0.932 168 K CB -0.767 31.713 32.500 -0.032 0.000 0.735 168 K HN 0.584 nan 8.250 nan 0.000 0.468 169 S N -0.666 115.018 115.700 -0.027 0.000 2.561 169 S HA -0.018 4.452 4.470 -0.000 0.000 0.225 169 S C 1.658 176.242 174.600 -0.028 0.000 0.977 169 S CA 0.818 59.004 58.200 -0.024 0.000 0.926 169 S CB -0.202 62.987 63.200 -0.018 0.000 0.769 169 S HN 0.214 nan 8.310 nan 0.000 0.533 170 T N 1.059 115.593 114.554 -0.034 0.000 2.857 170 T HA 0.310 4.660 4.350 -0.000 0.000 0.266 170 T C 1.719 176.385 174.700 -0.057 0.000 1.048 170 T CA 0.905 62.981 62.100 -0.040 0.000 1.139 170 T CB -0.929 67.915 68.868 -0.041 0.000 0.874 170 T HN 0.953 nan 8.240 nan 0.000 0.455 171 G N 1.224 109.982 108.800 -0.070 0.000 2.141 171 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.242 171 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.242 171 G C 0.120 174.908 174.900 -0.188 0.000 0.982 171 G CA -0.006 45.035 45.100 -0.098 0.000 0.662 171 G HN 0.494 nan 8.290 nan 0.000 0.527 172 L N 0.607 121.727 121.223 -0.171 0.000 2.479 172 L HA 0.418 4.758 4.340 -0.000 0.000 0.248 172 L C 1.139 177.827 176.870 -0.303 0.000 1.205 172 L CA -1.047 53.641 54.840 -0.255 0.000 0.817 172 L CB 0.224 42.227 42.059 -0.095 0.000 1.162 172 L HN 0.167 nan 8.230 nan 0.000 0.486 173 H N 0.246 119.346 119.070 0.051 0.000 2.582 173 H HA 0.104 4.660 4.556 -0.000 0.000 0.345 173 H C -1.681 173.694 175.328 0.079 0.000 1.104 173 H CA -1.831 54.258 56.048 0.068 0.000 1.390 173 H CB 0.891 30.704 29.762 0.086 0.000 1.461 173 H HN 0.307 nan 8.280 nan 0.000 0.551 174 P HA -0.260 nan 4.420 nan 0.000 0.220 174 P C 1.535 178.910 177.300 0.125 0.000 1.155 174 P CA 1.410 64.578 63.100 0.114 0.000 0.880 174 P CB -0.064 31.706 31.700 0.117 0.000 0.790 175 F N 0.497 120.474 119.950 0.044 0.000 2.126 175 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 175 F C 1.959 177.772 175.800 0.021 0.000 1.096 175 F CA 1.642 59.650 58.000 0.013 0.000 1.255 175 F CB -0.577 38.426 39.000 0.005 0.000 0.997 175 F HN -0.030 nan 8.300 nan 0.000 0.479 176 E N -0.330 119.910 120.200 0.066 0.000 2.008 176 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 176 E C 2.195 178.743 176.600 -0.086 0.000 0.986 176 E CA 1.567 57.948 56.400 -0.031 0.000 0.807 176 E CB -0.624 29.128 29.700 0.087 0.000 0.766 176 E HN 0.189 nan 8.360 nan 0.000 0.450 177 V N 1.591 121.482 119.914 -0.038 0.000 2.636 177 V HA -0.332 3.788 4.120 -0.000 0.000 0.258 177 V C 2.114 178.157 176.094 -0.085 0.000 1.092 177 V CA 1.876 64.144 62.300 -0.053 0.000 1.110 177 V CB -0.913 30.887 31.823 -0.038 0.000 0.685 177 V HN 0.345 nan 8.190 nan 0.000 0.481 178 A N -1.204 121.542 122.820 -0.123 0.000 1.861 178 A HA -0.092 4.228 4.320 -0.000 0.000 0.212 178 A C 2.207 179.688 177.584 -0.172 0.000 1.199 178 A CA 0.853 52.803 52.037 -0.144 0.000 0.613 178 A CB -0.379 18.523 19.000 -0.162 0.000 0.846 178 A HN 0.445 nan 8.150 nan 0.000 0.446 179 Q N 0.145 119.777 119.800 -0.281 0.000 2.045 179 Q HA -0.157 4.183 4.340 -0.000 0.000 0.206 179 Q C 2.189 178.125 176.000 -0.107 0.000 0.991 179 Q CA 1.421 57.079 55.803 -0.243 0.000 0.851 179 Q CB -0.697 27.829 28.738 -0.353 0.000 0.911 179 Q HN 0.681 nan 8.270 nan 0.000 0.418 180 L N -0.239 120.933 121.223 -0.085 0.000 2.081 180 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 180 L C 2.283 179.154 176.870 0.002 0.000 1.080 180 L CA 1.425 56.247 54.840 -0.029 0.000 0.754 180 L CB -0.834 41.210 42.059 -0.025 0.000 0.893 180 L HN 0.331 nan 8.230 nan 0.000 0.433 181 G N -0.986 107.799 108.800 -0.025 0.000 2.403 181 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 181 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 181 G C 1.512 176.467 174.900 0.092 0.000 1.154 181 G CA 0.843 45.941 45.100 -0.003 0.000 0.784 181 G HN 0.513 nan 8.290 nan 0.000 0.538 182 S N -0.600 115.128 115.700 0.046 0.000 2.556 182 S HA 0.428 4.898 4.470 -0.000 0.000 0.216 182 S C 0.426 175.074 174.600 0.081 0.000 0.970 182 S CA -0.354 57.899 58.200 0.089 0.000 0.912 182 S CB 0.242 63.474 63.200 0.053 0.000 0.790 182 S HN 0.118 nan 8.310 nan 0.000 0.504 183 L N 2.436 123.692 121.223 0.055 0.000 2.316 183 L HA 0.595 4.935 4.340 -0.000 0.000 0.280 183 L C -0.032 176.867 176.870 0.048 0.000 1.006 183 L CA -0.860 54.008 54.840 0.047 0.000 0.836 183 L CB 1.474 43.545 42.059 0.020 0.000 1.221 183 L HN 0.181 nan 8.230 nan 0.000 0.418 184 A N 3.463 126.309 122.820 0.043 0.000 2.473 184 A HA 0.309 4.629 4.320 -0.000 0.000 0.282 184 A C -0.167 177.430 177.584 0.021 0.000 1.163 184 A CA -0.026 52.027 52.037 0.027 0.000 0.827 184 A CB -0.558 18.445 19.000 0.005 0.000 1.098 184 A HN 0.743 nan 8.150 nan 0.000 0.515 185 C N 2.859 122.172 119.300 0.022 0.000 2.408 185 C HA 0.484 4.944 4.460 -0.000 0.000 0.321 185 C C 0.840 175.838 174.990 0.014 0.000 1.245 185 C CA -0.700 58.328 59.018 0.017 0.000 1.523 185 C CB 1.318 29.070 27.740 0.019 0.000 2.178 185 C HN 0.961 nan 8.230 nan 0.000 0.488 186 D N 1.224 121.630 120.400 0.010 0.000 2.454 186 D HA 0.041 4.681 4.640 -0.000 0.000 0.247 186 D C 0.733 177.038 176.300 0.008 0.000 1.143 186 D CA 1.083 55.087 54.000 0.007 0.000 0.972 186 D CB -0.369 40.433 40.800 0.003 0.000 1.070 186 D HN 0.549 nan 8.370 nan 0.000 0.433 187 T N 0.871 115.430 114.554 0.008 0.000 2.802 187 T HA 0.321 4.671 4.350 -0.000 0.000 0.305 187 T C 1.247 175.954 174.700 0.011 0.000 1.053 187 T CA -0.007 62.099 62.100 0.008 0.000 1.058 187 T CB 1.362 70.235 68.868 0.008 0.000 0.988 187 T HN 0.115 nan 8.240 nan 0.000 0.539 188 A N 0.557 123.383 122.820 0.010 0.000 2.015 188 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 188 A C 1.986 179.578 177.584 0.014 0.000 1.163 188 A CA 1.699 53.743 52.037 0.012 0.000 0.646 188 A CB -0.750 18.257 19.000 0.011 0.000 0.806 188 A HN 0.929 nan 8.150 nan 0.000 0.448 189 D N -0.466 119.942 120.400 0.013 0.000 2.097 189 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 189 D C 1.933 178.243 176.300 0.016 0.000 0.989 189 D CA 1.535 55.544 54.000 0.014 0.000 0.827 189 D CB -0.160 40.648 40.800 0.012 0.000 0.966 189 D HN 0.598 nan 8.370 nan 0.000 0.456 190 E N -0.378 119.831 120.200 0.015 0.000 2.097 190 E HA -0.272 4.078 4.350 -0.000 0.000 0.196 190 E C 1.863 178.474 176.600 0.018 0.000 1.000 190 E CA 1.284 57.694 56.400 0.016 0.000 0.804 190 E CB -0.177 29.531 29.700 0.014 0.000 0.740 190 E HN 0.322 nan 8.360 nan 0.000 0.454 191 A N 1.599 124.429 122.820 0.018 0.000 1.828 191 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 191 A C 2.005 179.602 177.584 0.023 0.000 1.203 191 A CA 1.685 53.733 52.037 0.018 0.000 0.614 191 A CB -0.503 18.507 19.000 0.016 0.000 0.844 191 A HN 0.121 nan 8.150 nan 0.000 0.445 192 K N -0.395 120.019 120.400 0.023 0.000 2.366 192 K HA -0.130 4.190 4.320 -0.000 0.000 0.202 192 K C 1.709 178.328 176.600 0.031 0.000 1.045 192 K CA 1.629 57.933 56.287 0.028 0.000 0.934 192 K CB -0.568 31.947 32.500 0.025 0.000 0.746 192 K HN 0.522 nan 8.250 nan 0.000 0.470 193 T N 1.058 115.629 114.554 0.028 0.000 3.010 193 T HA 0.123 4.473 4.350 -0.000 0.000 0.252 193 T C 1.700 176.421 174.700 0.034 0.000 1.047 193 T CA 0.309 62.426 62.100 0.028 0.000 1.140 193 T CB 0.207 69.089 68.868 0.023 0.000 0.885 193 T HN 0.106 nan 8.240 nan 0.000 0.464 194 L N 0.307 121.550 121.223 0.033 0.000 2.558 194 L HA 0.403 4.743 4.340 -0.000 0.000 0.225 194 L C 0.449 177.348 176.870 0.048 0.000 1.128 194 L CA 0.662 55.525 54.840 0.038 0.000 0.868 194 L CB 0.054 42.130 42.059 0.030 0.000 1.006 194 L HN 0.182 nan 8.230 nan 0.000 0.454 195 I N 0.982 121.582 120.570 0.050 0.000 2.948 195 I HA 0.144 4.314 4.170 -0.000 0.000 0.308 195 I C -1.419 174.744 176.117 0.078 0.000 1.478 195 I CA -1.051 60.290 61.300 0.068 0.000 0.843 195 I CB 1.227 39.248 38.000 0.035 0.000 2.100 195 I HN -0.161 nan 8.210 nan 0.000 0.625 196 P HA -0.220 nan 4.420 nan 0.000 0.217 196 P C 1.388 178.731 177.300 0.071 0.000 1.151 196 P CA 1.537 64.675 63.100 0.063 0.000 0.849 196 P CB 0.176 31.910 31.700 0.055 0.000 0.787 197 S N 0.147 115.906 115.700 0.099 0.000 2.407 197 S HA -0.167 4.303 4.470 -0.000 0.000 0.235 197 S C 2.009 176.675 174.600 0.111 0.000 1.036 197 S CA 1.169 59.436 58.200 0.111 0.000 1.013 197 S CB -1.123 62.182 63.200 0.175 0.000 0.820 197 S HN 0.170 nan 8.310 nan 0.000 0.476 198 L N 1.291 122.571 121.223 0.095 0.000 1.938 198 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 198 L C 1.989 178.893 176.870 0.057 0.000 1.085 198 L CA 1.070 55.954 54.840 0.074 0.000 0.760 198 L CB -0.930 41.161 42.059 0.054 0.000 0.888 198 L HN 0.180 nan 8.230 nan 0.000 0.433 199 N N -0.274 118.453 118.700 0.045 0.000 2.476 199 N HA -0.340 4.400 4.740 -0.000 0.000 0.149 199 N C 1.062 176.591 175.510 0.031 0.000 0.173 199 N CA 2.633 55.704 53.050 0.035 0.000 1.981 199 N CB -1.075 37.432 38.487 0.034 0.000 0.979 199 N HN 0.424 nan 8.380 nan 0.000 0.769 200 N N 0.354 119.075 118.700 0.035 0.000 2.205 200 N HA 0.129 4.869 4.740 -0.000 0.000 0.201 200 N C 0.946 176.474 175.510 0.030 0.000 1.128 200 N CA 0.055 53.123 53.050 0.029 0.000 0.867 200 N CB 0.578 39.082 38.487 0.029 0.000 0.996 200 N HN 0.466 nan 8.380 nan 0.000 0.503 201 K N 0.299 120.720 120.400 0.035 0.000 2.137 201 K HA 0.189 4.509 4.320 -0.000 0.000 0.202 201 K C 0.629 177.236 176.600 0.012 0.000 1.052 201 K CA 0.696 57.000 56.287 0.028 0.000 0.961 201 K CB 1.251 33.774 32.500 0.037 0.000 0.741 201 K HN 0.070 nan 8.250 nan 0.000 0.452 202 I N 0.740 121.318 120.570 0.013 0.000 2.656 202 I HA 0.060 4.230 4.170 -0.000 0.000 0.292 202 I C -0.351 175.772 176.117 0.009 0.000 1.144 202 I CA -0.784 60.520 61.300 0.006 0.000 1.038 202 I CB 2.040 40.041 38.000 0.002 0.000 1.244 202 I HN 0.079 nan 8.210 nan 0.000 0.420 203 S N 4.390 120.094 115.700 0.007 0.000 2.572 203 S HA 0.020 4.490 4.470 -0.000 0.000 0.267 203 S C 0.659 175.264 174.600 0.008 0.000 1.361 203 S CA 0.045 58.250 58.200 0.008 0.000 1.009 203 S CB 0.754 63.957 63.200 0.006 0.000 0.888 203 S HN 0.690 nan 8.310 nan 0.000 0.553 204 D N 0.845 121.250 120.400 0.008 0.000 2.149 204 D HA -0.059 4.581 4.640 -0.000 0.000 0.201 204 D C 1.381 177.685 176.300 0.007 0.000 0.972 204 D CA 1.229 55.235 54.000 0.009 0.000 0.835 204 D CB -0.368 40.437 40.800 0.009 0.000 0.966 204 D HN 0.614 nan 8.370 nan 0.000 0.476 205 D N 0.843 121.247 120.400 0.006 0.000 2.078 205 D HA -0.132 4.508 4.640 -0.000 0.000 0.193 205 D C 1.988 178.290 176.300 0.005 0.000 0.990 205 D CA 0.732 54.735 54.000 0.005 0.000 0.827 205 D CB -0.162 40.640 40.800 0.004 0.000 0.975 205 D HN 0.082 nan 8.370 nan 0.000 0.451 206 E N 0.644 120.846 120.200 0.004 0.000 2.035 206 E HA -0.184 4.166 4.350 -0.000 0.000 0.204 206 E C 2.196 178.799 176.600 0.004 0.000 1.025 206 E CA 0.581 56.983 56.400 0.003 0.000 0.835 206 E CB -0.621 29.080 29.700 0.001 0.000 0.764 206 E HN 0.194 nan 8.360 nan 0.000 0.457 207 L N 1.410 122.636 121.223 0.005 0.000 2.187 207 L HA -0.166 4.174 4.340 -0.000 0.000 0.213 207 L C 2.046 178.922 176.870 0.009 0.000 1.100 207 L CA 2.019 56.863 54.840 0.007 0.000 0.765 207 L CB -0.497 41.567 42.059 0.009 0.000 0.904 207 L HN 0.031 nan 8.230 nan 0.000 0.437 208 E N -0.508 119.696 120.200 0.008 0.000 2.107 208 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 208 E C 2.234 178.839 176.600 0.009 0.000 0.982 208 E CA 0.927 57.332 56.400 0.008 0.000 0.809 208 E CB 0.017 29.721 29.700 0.007 0.000 0.756 208 E HN 0.503 nan 8.360 nan 0.000 0.459 209 R N 0.219 120.724 120.500 0.007 0.000 2.075 209 R HA -0.090 4.250 4.340 -0.000 0.000 0.230 209 R C 2.504 178.810 176.300 0.011 0.000 1.140 209 R CA 1.743 57.848 56.100 0.007 0.000 0.928 209 R CB -0.794 29.509 30.300 0.005 0.000 0.834 209 R HN 0.236 nan 8.270 nan 0.000 0.429 210 I N 1.473 122.049 120.570 0.010 0.000 2.185 210 I HA -0.340 3.830 4.170 -0.000 0.000 0.246 210 I C 2.496 178.628 176.117 0.024 0.000 1.088 210 I CA 1.517 62.825 61.300 0.015 0.000 1.347 210 I CB -0.504 37.502 38.000 0.009 0.000 1.041 210 I HN 0.175 nan 8.210 nan 0.000 0.415 211 L N 0.342 121.577 121.223 0.021 0.000 2.191 211 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 211 L C 2.599 179.484 176.870 0.025 0.000 1.103 211 L CA 1.410 56.266 54.840 0.026 0.000 0.769 211 L CB -0.365 41.705 42.059 0.019 0.000 0.908 211 L HN 0.252 nan 8.230 nan 0.000 0.438 212 K N -0.670 119.741 120.400 0.018 0.000 2.007 212 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 212 K C 2.008 178.620 176.600 0.020 0.000 1.047 212 K CA 0.774 57.069 56.287 0.014 0.000 0.937 212 K CB -0.104 32.401 32.500 0.009 0.000 0.718 212 K HN 0.124 nan 8.250 nan 0.000 0.438 213 E N 1.238 121.453 120.200 0.025 0.000 2.171 213 E HA -0.181 4.169 4.350 -0.000 0.000 0.197 213 E C 2.017 178.652 176.600 0.058 0.000 0.997 213 E CA 1.011 57.430 56.400 0.033 0.000 0.810 213 E CB -0.048 29.670 29.700 0.030 0.000 0.738 213 E HN 0.295 nan 8.360 nan 0.000 0.467 214 L N 0.595 121.863 121.223 0.074 0.000 2.072 214 L HA -0.149 4.191 4.340 -0.000 0.000 0.205 214 L C 2.620 179.533 176.870 0.073 0.000 1.079 214 L CA 1.411 56.332 54.840 0.135 0.000 0.752 214 L CB -0.692 41.458 42.059 0.153 0.000 0.906 214 L HN 0.136 nan 8.230 nan 0.000 0.436 215 S N -0.415 115.299 115.700 0.023 0.000 2.469 215 S HA -0.133 4.337 4.470 -0.000 0.000 0.238 215 S C 1.556 176.131 174.600 -0.041 0.000 0.998 215 S CA 1.043 59.229 58.200 -0.023 0.000 0.957 215 S CB -0.376 62.815 63.200 -0.016 0.000 0.764 215 S HN 0.453 nan 8.310 nan 0.000 0.514 216 N N 2.126 120.818 118.700 -0.014 0.000 2.182 216 N HA 0.184 4.924 4.740 -0.000 0.000 0.186 216 N C 1.821 177.314 175.510 -0.027 0.000 1.036 216 N CA 1.246 54.285 53.050 -0.020 0.000 0.850 216 N CB -0.706 37.781 38.487 -0.001 0.000 1.010 216 N HN 0.359 nan 8.380 nan 0.000 0.432 217 L N 1.533 122.772 121.223 0.027 0.000 2.189 217 L HA -0.129 4.211 4.340 -0.000 0.000 0.214 217 L C 1.007 177.835 176.870 -0.069 0.000 1.097 217 L CA 0.589 55.472 54.840 0.071 0.000 0.764 217 L CB -0.635 41.573 42.059 0.247 0.000 0.900 217 L HN 0.254 nan 8.230 nan 0.000 0.436 218 E N 1.466 121.528 120.200 -0.230 0.000 2.468 218 E HA -0.105 4.245 4.350 -0.000 0.000 0.236 218 E C -0.001 176.387 176.600 -0.353 0.000 1.240 218 E CA -0.237 55.856 56.400 -0.513 0.000 0.965 218 E CB -0.189 29.311 29.700 -0.334 0.000 1.087 218 E HN 0.092 nan 8.360 nan 0.000 0.470 219 T N 4.385 118.717 114.554 -0.368 0.000 2.872 219 T HA -0.132 4.218 4.350 -0.000 0.000 0.292 219 T C 0.553 175.027 174.700 -0.376 0.000 1.036 219 T CA 0.023 61.930 62.100 -0.322 0.000 1.136 219 T CB 0.296 68.953 68.868 -0.350 0.000 1.052 219 T HN 0.406 nan 8.240 nan 0.000 0.512 220 L N 3.102 124.131 121.223 -0.324 0.000 2.598 220 L HA 0.478 4.818 4.340 -0.000 0.000 0.202 220 L C -0.607 175.992 176.870 -0.451 0.000 1.190 220 L CA -0.119 54.578 54.840 -0.239 0.000 0.869 220 L CB 0.424 42.396 42.059 -0.144 0.000 1.529 220 L HN 0.730 nan 8.230 nan 0.000 0.520 221 Y N 0.000 120.258 120.300 -0.070 0.000 2.660 221 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 221 Y CA 0.000 58.064 58.100 -0.061 0.000 1.940 221 Y CB 0.000 38.416 38.460 -0.074 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758