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 2b63_1_D DATA FIRST_RESID 4 DATA SEQUENCE STSTFQTRRR RLKKVEEEEN AATLQLGQEF QLKQINHQGE EEELIALNLS DATA SEQUENCE EARLVIKEAL VERRRAFKRS QKKXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXTREKEL 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 0.000 174.602 174.600 0.003 0.000 1.055 4 S CA 0.000 58.201 58.200 0.002 0.000 1.107 4 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 5 T N -1.126 113.428 114.554 0.000 0.000 4.652 5 T HA 0.741 5.091 4.350 0.000 0.000 0.302 5 T C 1.416 176.113 174.700 -0.003 0.000 0.954 5 T CA 1.606 63.707 62.100 0.001 0.000 0.592 5 T CB -1.656 67.216 68.868 0.007 0.000 0.956 5 T HN 2.720 nan 8.240 nan 0.000 0.686 6 S N -0.079 115.616 115.700 -0.009 0.000 3.574 6 S HA 0.469 4.939 4.470 0.000 0.000 0.855 6 S C 0.488 175.075 174.600 -0.022 0.000 1.158 6 S CA 1.468 59.658 58.200 -0.016 0.000 1.026 6 S CB -1.746 61.447 63.200 -0.011 0.000 1.064 6 S HN 2.283 nan 8.310 nan 0.000 0.286 7 T N 1.244 115.774 114.554 -0.040 0.000 3.029 7 T HA 0.817 5.167 4.350 0.000 0.000 0.346 7 T C 1.466 176.136 174.700 -0.051 0.000 1.211 7 T CA 0.398 62.465 62.100 -0.054 0.000 1.009 7 T CB -1.079 67.726 68.868 -0.105 0.000 1.084 7 T HN 2.389 nan 8.240 nan 0.000 0.536 8 F N -0.160 119.775 119.950 -0.026 0.000 2.866 8 F HA 0.150 4.677 4.527 0.000 0.000 0.238 8 F C 0.815 176.598 175.800 -0.027 0.000 1.013 8 F CA 1.768 59.759 58.000 -0.016 0.000 0.811 8 F CB -2.300 36.700 39.000 -0.001 0.000 0.805 8 F HN 1.446 nan 8.300 nan 0.000 0.648 9 Q N -0.344 119.432 119.800 -0.040 0.000 2.303 9 Q HA 0.685 5.025 4.340 0.000 0.000 0.267 9 Q C -0.239 175.738 176.000 -0.038 0.000 1.011 9 Q CA 0.032 55.809 55.803 -0.042 0.000 0.740 9 Q CB 0.325 29.028 28.738 -0.058 0.000 1.250 9 Q HN 2.147 nan 8.270 nan 0.000 0.458 10 T N 1.017 115.554 114.554 -0.029 0.000 2.811 10 T HA 0.677 5.027 4.350 0.000 0.000 0.309 10 T C 0.354 175.039 174.700 -0.024 0.000 1.005 10 T CA 0.162 62.247 62.100 -0.025 0.000 0.955 10 T CB -0.064 68.793 68.868 -0.018 0.000 0.970 10 T HN 1.252 nan 8.240 nan 0.000 0.496 11 R N 2.042 122.526 120.500 -0.027 0.000 2.229 11 R HA 0.759 5.099 4.340 0.000 0.000 0.332 11 R C 0.524 176.812 176.300 -0.020 0.000 0.989 11 R CA -0.253 55.832 56.100 -0.025 0.000 0.842 11 R CB -0.629 29.653 30.300 -0.029 0.000 1.119 11 R HN 1.171 nan 8.270 nan 0.000 0.456 12 R N 1.669 122.159 120.500 -0.017 0.000 3.072 12 R HA 0.338 4.678 4.340 0.000 0.000 0.220 12 R C 1.044 177.336 176.300 -0.014 0.000 1.627 12 R CA 0.485 56.576 56.100 -0.014 0.000 1.079 12 R CB -1.608 28.685 30.300 -0.012 0.000 1.217 12 R HN 1.398 nan 8.270 nan 0.000 0.615 13 R N 1.293 121.784 120.500 -0.015 0.000 3.072 13 R HA 0.325 4.665 4.340 0.000 0.000 0.220 13 R C 1.032 177.325 176.300 -0.011 0.000 1.627 13 R CA 0.499 56.591 56.100 -0.014 0.000 1.079 13 R CB -1.441 28.850 30.300 -0.015 0.000 1.217 13 R HN 1.236 nan 8.270 nan 0.000 0.615 14 R N 1.503 121.997 120.500 -0.011 0.000 2.853 14 R HA 0.552 4.892 4.340 0.000 0.000 0.238 14 R C 2.208 178.503 176.300 -0.009 0.000 1.538 14 R CA 1.056 57.150 56.100 -0.009 0.000 1.166 14 R CB -1.739 28.556 30.300 -0.009 0.000 1.201 14 R HN 2.242 nan 8.270 nan 0.000 0.606 15 L N 0.137 121.355 121.223 -0.008 0.000 3.393 15 L HA -0.351 3.989 4.340 0.000 0.000 0.153 15 L C 2.150 179.016 176.870 -0.008 0.000 4.462 15 L CA 3.968 58.803 54.840 -0.008 0.000 0.417 15 L CB -2.460 39.595 42.059 -0.006 0.000 3.559 15 L HN 1.698 nan 8.230 nan 0.000 0.598 16 K N 1.232 121.628 120.400 -0.008 0.000 1.925 16 K HA 0.593 4.913 4.320 0.000 0.000 0.216 16 K C 0.909 177.504 176.600 -0.009 0.000 1.159 16 K CA 1.242 57.524 56.287 -0.008 0.000 1.219 16 K CB -1.692 30.803 32.500 -0.007 0.000 1.143 16 K HN 2.422 nan 8.250 nan 0.000 0.258 17 K N 0.640 121.035 120.400 -0.009 0.000 3.165 17 K HA 0.597 4.917 4.320 0.000 0.000 0.259 17 K C 0.118 176.712 176.600 -0.010 0.000 1.282 17 K CA 0.482 56.763 56.287 -0.010 0.000 1.259 17 K CB -0.515 31.979 32.500 -0.011 0.000 1.546 17 K HN 1.396 nan 8.250 nan 0.000 0.384 18 V N -0.583 119.326 119.914 -0.009 0.000 2.398 18 V HA 0.816 4.936 4.120 0.000 0.000 0.282 18 V C 0.211 176.300 176.094 -0.009 0.000 1.014 18 V CA 0.284 62.579 62.300 -0.008 0.000 0.838 18 V CB 0.921 32.740 31.823 -0.007 0.000 1.018 18 V HN 0.781 nan 8.190 nan 0.000 0.432 19 E N 1.850 122.044 120.200 -0.009 0.000 2.101 19 E HA 0.428 4.778 4.350 0.000 0.000 0.121 19 E C 0.231 176.824 176.600 -0.011 0.000 0.753 19 E CA 0.973 57.367 56.400 -0.010 0.000 1.358 19 E CB -1.353 28.341 29.700 -0.011 0.000 1.965 19 E HN 2.315 nan 8.360 nan 0.000 0.515 20 E N 0.834 121.028 120.200 -0.011 0.000 2.238 20 E HA 0.524 4.874 4.350 0.000 0.000 0.264 20 E C 0.465 177.060 176.600 -0.010 0.000 1.136 20 E CA 0.642 57.035 56.400 -0.011 0.000 0.929 20 E CB -0.972 28.722 29.700 -0.010 0.000 1.010 20 E HN 1.437 nan 8.360 nan 0.000 0.440 21 E N 1.490 121.684 120.200 -0.011 0.000 2.416 21 E HA 0.498 4.848 4.350 0.000 0.000 0.254 21 E C 0.786 177.380 176.600 -0.010 0.000 1.241 21 E CA 0.236 56.630 56.400 -0.011 0.000 0.969 21 E CB -0.146 29.547 29.700 -0.013 0.000 0.999 21 E HN 1.248 nan 8.360 nan 0.000 0.481 22 E N 0.876 121.069 120.200 -0.011 0.000 3.136 22 E HA 0.404 4.754 4.350 0.000 0.000 0.271 22 E C 0.044 176.634 176.600 -0.017 0.000 1.454 22 E CA 0.301 56.694 56.400 -0.012 0.000 1.194 22 E CB 0.212 29.906 29.700 -0.011 0.000 1.175 22 E HN 0.643 nan 8.360 nan 0.000 0.726 23 N N -1.220 117.467 118.700 -0.022 0.000 2.277 23 N HA 0.697 5.437 4.740 0.000 0.000 0.286 23 N C -0.877 174.609 175.510 -0.041 0.000 1.140 23 N CA 0.264 53.293 53.050 -0.036 0.000 0.799 23 N CB 2.060 40.525 38.487 -0.036 0.000 1.596 23 N HN 0.999 nan 8.380 nan 0.000 0.473 24 A N -0.031 122.752 122.820 -0.061 0.000 2.361 24 A HA 0.658 4.978 4.320 0.000 0.000 0.297 24 A C -1.494 176.046 177.584 -0.072 0.000 1.036 24 A CA -0.220 51.788 52.037 -0.049 0.000 0.589 24 A CB -0.052 18.935 19.000 -0.021 0.000 1.418 24 A HN 0.583 nan 8.150 nan 0.000 0.539 25 A N 0.203 123.010 122.820 -0.022 0.000 3.105 25 A HA 0.511 4.831 4.320 0.000 0.000 0.272 25 A C 0.638 178.239 177.584 0.030 0.000 1.466 25 A CA 0.889 52.934 52.037 0.013 0.000 1.101 25 A CB -1.263 17.803 19.000 0.110 0.000 1.065 25 A HN 0.966 nan 8.150 nan 0.000 0.643 26 T N -0.240 114.312 114.554 -0.005 0.000 3.069 26 T HA 0.251 4.601 4.350 0.000 0.000 0.252 26 T C 0.767 175.470 174.700 0.005 0.000 1.053 26 T CA 0.174 62.280 62.100 0.010 0.000 0.964 26 T CB -0.457 68.409 68.868 -0.004 0.000 1.005 26 T HN 0.598 nan 8.240 nan 0.000 0.532 27 L N 0.019 121.228 121.223 -0.024 0.000 4.560 27 L HA -0.180 4.160 4.340 0.000 0.000 0.415 27 L C 0.065 176.894 176.870 -0.069 0.000 1.123 27 L CA 0.443 55.258 54.840 -0.042 0.000 0.991 27 L CB -1.643 40.436 42.059 0.034 0.000 2.127 27 L HN 0.376 nan 8.230 nan 0.000 0.765 28 Q N 1.350 121.110 119.800 -0.067 0.000 2.509 28 Q HA 0.564 4.904 4.340 0.000 0.000 0.230 28 Q C -0.323 175.640 176.000 -0.062 0.000 1.089 28 Q CA -0.121 55.650 55.803 -0.053 0.000 0.901 28 Q CB 0.941 29.658 28.738 -0.035 0.000 1.208 28 Q HN 0.365 nan 8.270 nan 0.000 0.529 29 L N 0.296 121.489 121.223 -0.050 0.000 2.334 29 L HA 0.583 4.923 4.340 0.000 0.000 0.270 29 L C 1.029 177.939 176.870 0.068 0.000 1.018 29 L CA -1.121 53.710 54.840 -0.014 0.000 0.811 29 L CB 0.953 42.994 42.059 -0.030 0.000 1.271 29 L HN 0.557 nan 8.230 nan 0.000 0.443 30 G N 0.264 109.142 108.800 0.130 0.000 2.852 30 G HA2 -0.158 3.802 3.960 0.000 0.000 0.228 30 G HA3 -0.158 3.802 3.960 0.000 0.000 0.228 30 G C 0.500 175.405 174.900 0.008 0.000 1.227 30 G CA -0.066 45.087 45.100 0.089 0.000 0.854 30 G HN 0.847 nan 8.290 nan 0.000 0.573 31 Q N -0.186 119.584 119.800 -0.049 0.000 2.439 31 Q HA -0.105 4.235 4.340 0.000 0.000 0.211 31 Q C 1.870 177.764 176.000 -0.176 0.000 0.978 31 Q CA 1.169 56.922 55.803 -0.084 0.000 0.897 31 Q CB 0.128 28.823 28.738 -0.072 0.000 0.956 31 Q HN 0.720 nan 8.270 nan 0.000 0.483 32 E N -0.709 119.300 120.200 -0.318 0.000 2.489 32 E HA -0.013 4.337 4.350 0.000 0.000 0.193 32 E C -0.437 175.491 176.600 -1.121 0.000 1.057 32 E CA 0.308 56.303 56.400 -0.675 0.000 0.866 32 E CB 0.332 29.534 29.700 -0.831 0.000 0.916 32 E HN 0.212 nan 8.360 nan 0.000 0.500 33 F N 0.203 120.135 119.950 -0.030 0.000 2.733 33 F HA 0.269 4.796 4.527 -0.000 0.000 0.380 33 F C 0.032 175.812 175.800 -0.033 0.000 1.324 33 F CA -0.737 57.246 58.000 -0.028 0.000 1.178 33 F CB 0.396 39.373 39.000 -0.038 0.000 1.093 33 F HN -0.248 nan 8.300 nan 0.000 0.512 34 Q N 0.779 120.593 119.800 0.023 0.000 2.392 34 Q HA 0.136 4.476 4.340 0.000 0.000 0.262 34 Q C 1.071 177.089 176.000 0.031 0.000 1.003 34 Q CA -0.264 55.545 55.803 0.010 0.000 0.888 34 Q CB 1.296 30.019 28.738 -0.025 0.000 1.260 34 Q HN 0.409 nan 8.270 nan 0.000 0.435 35 L N 1.721 122.954 121.223 0.017 0.000 2.079 35 L HA -0.186 4.154 4.340 0.000 0.000 0.210 35 L C 0.612 177.498 176.870 0.027 0.000 1.081 35 L CA 1.627 56.488 54.840 0.035 0.000 0.752 35 L CB -0.524 41.544 42.059 0.015 0.000 0.896 35 L HN 0.412 nan 8.230 nan 0.000 0.433 36 K N 2.313 122.716 120.400 0.005 0.000 2.111 36 K HA 0.138 4.458 4.320 0.000 0.000 0.249 36 K C -0.106 176.492 176.600 -0.005 0.000 1.157 36 K CA -0.028 56.259 56.287 0.000 0.000 1.048 36 K CB -0.213 32.281 32.500 -0.010 0.000 1.498 36 K HN 0.353 nan 8.250 nan 0.000 0.344 37 Q N 1.775 121.577 119.800 0.004 0.000 2.413 37 Q HA 0.486 4.826 4.340 0.000 0.000 0.276 37 Q C -0.826 175.172 176.000 -0.003 0.000 1.099 37 Q CA -0.918 54.881 55.803 -0.006 0.000 0.814 37 Q CB 1.366 30.101 28.738 -0.004 0.000 1.379 37 Q HN 0.304 nan 8.270 nan 0.000 0.436 38 I N 2.258 122.821 120.570 -0.012 0.000 2.396 38 I HA 0.269 4.439 4.170 0.000 0.000 0.292 38 I C -0.169 175.949 176.117 0.001 0.000 0.999 38 I CA -0.742 60.551 61.300 -0.011 0.000 1.310 38 I CB 1.122 39.111 38.000 -0.018 0.000 1.404 38 I HN 0.703 nan 8.210 nan 0.000 0.496 39 N N 3.830 122.524 118.700 -0.009 0.000 2.487 39 N HA 0.093 4.833 4.740 0.000 0.000 0.292 39 N C 1.329 176.815 175.510 -0.040 0.000 1.108 39 N CA -0.383 52.668 53.050 0.003 0.000 0.956 39 N CB 0.732 39.202 38.487 -0.027 0.000 1.176 39 N HN 0.607 nan 8.380 nan 0.000 0.484 40 H N 2.322 121.393 119.070 0.002 0.000 2.362 40 H HA -0.230 4.326 4.556 -0.000 0.000 0.294 40 H C 0.627 175.956 175.328 0.001 0.000 1.113 40 H CA 1.963 58.011 56.048 0.001 0.000 1.253 40 H CB -0.185 29.579 29.762 0.003 0.000 1.363 40 H HN 0.717 nan 8.280 nan 0.000 0.494 41 Q N 0.662 119.832 119.800 -1.051 0.000 2.248 41 Q HA -0.056 4.284 4.340 0.000 0.000 0.208 41 Q C 1.385 177.244 176.000 -0.235 0.000 0.984 41 Q CA 1.349 56.779 55.803 -0.621 0.000 0.875 41 Q CB -0.015 28.406 28.738 -0.528 0.000 0.910 41 Q HN 0.895 nan 8.270 nan 0.000 0.433 42 G N 0.180 108.876 108.800 -0.173 0.000 2.143 42 G HA2 -0.174 3.786 3.960 0.000 0.000 0.175 42 G HA3 -0.174 3.786 3.960 0.000 0.000 0.175 42 G C -0.460 174.397 174.900 -0.070 0.000 1.004 42 G CA -0.131 44.918 45.100 -0.086 0.000 0.671 42 G HN 0.324 nan 8.290 nan 0.000 0.512 43 E N 0.021 120.171 120.200 -0.083 0.000 2.299 43 E HA 0.578 4.928 4.350 0.000 0.000 0.260 43 E C -0.371 176.205 176.600 -0.039 0.000 0.944 43 E CA -1.008 55.359 56.400 -0.056 0.000 0.815 43 E CB 1.618 31.283 29.700 -0.058 0.000 1.252 43 E HN 0.353 nan 8.360 nan 0.000 0.418 44 E N 1.054 121.240 120.200 -0.024 0.000 2.366 44 E HA 0.180 4.530 4.350 0.000 0.000 0.266 44 E C -0.586 176.010 176.600 -0.006 0.000 1.051 44 E CA 0.047 56.440 56.400 -0.013 0.000 0.884 44 E CB 0.985 30.680 29.700 -0.008 0.000 1.006 44 E HN 0.323 nan 8.360 nan 0.000 0.417 45 E N 2.130 122.332 120.200 0.004 0.000 2.349 45 E HA 0.059 4.409 4.350 0.000 0.000 0.290 45 E C -1.269 175.348 176.600 0.027 0.000 0.901 45 E CA -0.278 56.131 56.400 0.015 0.000 0.800 45 E CB 1.184 30.894 29.700 0.017 0.000 1.303 45 E HN 0.413 nan 8.360 nan 0.000 0.397 46 E N 2.993 123.213 120.200 0.032 0.000 2.534 46 E HA -0.068 4.282 4.350 0.000 0.000 0.264 46 E C 0.464 177.099 176.600 0.058 0.000 0.981 46 E CA -0.006 56.421 56.400 0.045 0.000 0.948 46 E CB 0.587 30.317 29.700 0.048 0.000 0.934 46 E HN 0.387 nan 8.360 nan 0.000 0.459 47 L N 3.090 124.358 121.223 0.074 0.000 2.510 47 L HA -0.124 4.216 4.340 0.000 0.000 0.300 47 L C -0.131 176.792 176.870 0.088 0.000 1.283 47 L CA 0.989 55.888 54.840 0.098 0.000 0.834 47 L CB 0.143 42.277 42.059 0.124 0.000 1.085 47 L HN 0.444 nan 8.230 nan 0.000 0.545 48 I N 2.780 123.406 120.570 0.094 0.000 2.437 48 I HA 0.304 4.474 4.170 0.000 0.000 0.279 48 I C 0.231 176.389 176.117 0.068 0.000 1.028 48 I CA -0.122 61.220 61.300 0.071 0.000 1.142 48 I CB 1.169 39.206 38.000 0.062 0.000 1.266 48 I HN 0.585 nan 8.210 nan 0.000 0.461 49 A N 7.561 130.416 122.820 0.059 0.000 2.310 49 A HA 0.641 4.961 4.320 0.000 0.000 0.300 49 A C -0.305 177.287 177.584 0.014 0.000 1.269 49 A CA -0.305 51.761 52.037 0.049 0.000 0.909 49 A CB 0.006 19.035 19.000 0.048 0.000 1.144 49 A HN 0.675 nan 8.150 nan 0.000 0.540 50 L N 3.572 124.803 121.223 0.014 0.000 2.272 50 L HA 0.275 4.615 4.340 0.000 0.000 0.289 50 L C -0.116 176.749 176.870 -0.009 0.000 1.032 50 L CA -0.744 54.097 54.840 0.002 0.000 0.810 50 L CB 1.253 43.320 42.059 0.015 0.000 1.205 50 L HN 0.943 nan 8.230 nan 0.000 0.422 51 N N 4.019 122.704 118.700 -0.025 0.000 2.487 51 N HA 0.417 5.157 4.740 0.000 0.000 0.292 51 N C -0.269 175.249 175.510 0.014 0.000 1.108 51 N CA -0.730 52.306 53.050 -0.023 0.000 0.956 51 N CB 0.939 39.397 38.487 -0.050 0.000 1.176 51 N HN 0.382 nan 8.380 nan 0.000 0.484 52 L N 0.723 121.973 121.223 0.046 0.000 2.527 52 L HA -0.235 4.105 4.340 0.000 0.000 0.308 52 L C 1.460 178.376 176.870 0.077 0.000 1.294 52 L CA 1.434 56.319 54.840 0.075 0.000 0.838 52 L CB -0.043 42.061 42.059 0.076 0.000 1.077 52 L HN 1.157 nan 8.230 nan 0.000 0.552 53 S N -1.133 114.620 115.700 0.089 0.000 1.980 53 S HA -0.435 4.035 4.470 0.000 0.000 0.219 53 S C 1.422 176.060 174.600 0.064 0.000 1.055 53 S CA 1.672 59.937 58.200 0.108 0.000 1.668 53 S CB -1.297 62.021 63.200 0.196 0.000 2.236 53 S HN 0.909 nan 8.310 nan 0.000 0.569 54 E N 1.983 122.196 120.200 0.022 0.000 2.208 54 E HA 0.155 4.505 4.350 0.000 0.000 0.193 54 E C 2.120 178.725 176.600 0.007 0.000 0.988 54 E CA 1.035 57.424 56.400 -0.018 0.000 0.828 54 E CB -0.553 29.112 29.700 -0.058 0.000 0.763 54 E HN 0.911 nan 8.360 nan 0.000 0.478 55 A N 1.152 123.988 122.820 0.026 0.000 1.911 55 A HA -0.009 4.311 4.320 0.000 0.000 0.212 55 A C 2.142 179.750 177.584 0.040 0.000 1.189 55 A CA 0.746 52.803 52.037 0.032 0.000 0.639 55 A CB -0.368 18.658 19.000 0.043 0.000 0.839 55 A HN 0.183 nan 8.150 nan 0.000 0.449 56 R N -0.114 120.418 120.500 0.053 0.000 2.174 56 R HA -0.176 4.164 4.340 0.000 0.000 0.253 56 R C 1.684 178.009 176.300 0.042 0.000 1.165 56 R CA 1.792 57.925 56.100 0.056 0.000 0.984 56 R CB -0.389 29.954 30.300 0.072 0.000 0.873 56 R HN 0.555 nan 8.270 nan 0.000 0.456 57 L N -0.571 120.674 121.223 0.036 0.000 2.049 57 L HA -0.099 4.241 4.340 0.000 0.000 0.203 57 L C 2.460 179.341 176.870 0.019 0.000 1.074 57 L CA 0.702 55.558 54.840 0.027 0.000 0.749 57 L CB -0.522 41.550 42.059 0.023 0.000 0.907 57 L HN 0.030 nan 8.230 nan 0.000 0.439 58 V N 0.428 120.352 119.914 0.017 0.000 2.250 58 V HA -0.346 3.774 4.120 0.000 0.000 0.250 58 V C 2.527 178.628 176.094 0.012 0.000 1.060 58 V CA 1.706 64.014 62.300 0.013 0.000 1.030 58 V CB -0.604 31.228 31.823 0.014 0.000 0.643 58 V HN 0.247 nan 8.190 nan 0.000 0.445 59 I N 0.303 120.883 120.570 0.016 0.000 2.068 59 I HA -0.326 3.844 4.170 0.000 0.000 0.238 59 I C 2.487 178.607 176.117 0.005 0.000 1.046 59 I CA 2.457 63.764 61.300 0.012 0.000 1.306 59 I CB -1.344 36.668 38.000 0.020 0.000 1.023 59 I HN 0.477 nan 8.210 nan 0.000 0.399 60 K N 1.009 121.415 120.400 0.010 0.000 1.977 60 K HA -0.274 4.046 4.320 0.000 0.000 0.218 60 K C 2.137 178.738 176.600 0.001 0.000 1.051 60 K CA 2.180 58.470 56.287 0.005 0.000 0.953 60 K CB -0.440 32.068 32.500 0.012 0.000 0.727 60 K HN 0.313 nan 8.250 nan 0.000 0.445 61 E N -0.057 120.146 120.200 0.006 0.000 2.082 61 E HA -0.297 4.053 4.350 0.000 0.000 0.215 61 E C 1.749 178.350 176.600 0.001 0.000 1.048 61 E CA 2.011 58.414 56.400 0.005 0.000 0.869 61 E CB -0.360 29.345 29.700 0.008 0.000 0.773 61 E HN 0.521 nan 8.360 nan 0.000 0.466 62 A N 0.932 123.752 122.820 -0.000 0.000 2.119 62 A HA -0.081 4.239 4.320 0.000 0.000 0.217 62 A C 2.098 179.671 177.584 -0.017 0.000 1.153 62 A CA 0.713 52.748 52.037 -0.004 0.000 0.692 62 A CB -0.300 18.700 19.000 -0.001 0.000 0.799 62 A HN 0.425 nan 8.150 nan 0.000 0.458 63 L N -0.123 121.086 121.223 -0.023 0.000 2.131 63 L HA -0.043 4.297 4.340 0.000 0.000 0.206 63 L C 2.319 179.158 176.870 -0.051 0.000 1.087 63 L CA 1.648 56.461 54.840 -0.045 0.000 0.767 63 L CB -0.708 41.330 42.059 -0.036 0.000 0.917 63 L HN 0.264 nan 8.230 nan 0.000 0.441 64 V N 0.021 119.919 119.914 -0.027 0.000 2.255 64 V HA -0.214 3.906 4.120 0.000 0.000 0.243 64 V C 2.367 178.456 176.094 -0.009 0.000 1.038 64 V CA 1.429 63.718 62.300 -0.018 0.000 1.008 64 V CB -0.516 31.304 31.823 -0.005 0.000 0.645 64 V HN 0.375 nan 8.190 nan 0.000 0.449 65 E N -0.266 119.933 120.200 -0.001 0.000 2.284 65 E HA -0.289 4.061 4.350 0.000 0.000 0.200 65 E C 2.356 178.967 176.600 0.018 0.000 1.008 65 E CA 1.225 57.633 56.400 0.012 0.000 0.829 65 E CB -0.153 29.554 29.700 0.012 0.000 0.744 65 E HN 0.407 nan 8.360 nan 0.000 0.491 66 R N 0.843 121.337 120.500 -0.009 0.000 2.062 66 R HA -0.108 4.232 4.340 0.000 0.000 0.229 66 R C 2.429 178.727 176.300 -0.004 0.000 1.128 66 R CA 1.239 57.324 56.100 -0.025 0.000 0.960 66 R CB -0.081 30.146 30.300 -0.122 0.000 0.855 66 R HN 0.019 nan 8.270 nan 0.000 0.432 67 R N 0.727 121.204 120.500 -0.039 0.000 2.097 67 R HA -0.205 4.135 4.340 0.000 0.000 0.236 67 R C 2.179 178.541 176.300 0.104 0.000 1.135 67 R CA 1.980 58.090 56.100 0.016 0.000 0.934 67 R CB -0.272 30.027 30.300 -0.002 0.000 0.846 67 R HN 0.221 nan 8.270 nan 0.000 0.431 68 R N 0.010 120.549 120.500 0.066 0.000 2.196 68 R HA -0.194 4.146 4.340 0.000 0.000 0.227 68 R C 2.378 178.735 176.300 0.096 0.000 1.108 68 R CA 2.029 58.170 56.100 0.067 0.000 0.884 68 R CB -0.836 29.490 30.300 0.044 0.000 0.839 68 R HN 0.406 nan 8.270 nan 0.000 0.431 69 A N 0.257 123.134 122.820 0.095 0.000 2.139 69 A HA -0.189 4.131 4.320 0.000 0.000 0.221 69 A C 1.915 179.594 177.584 0.158 0.000 1.159 69 A CA 1.160 53.259 52.037 0.102 0.000 0.662 69 A CB -0.657 18.396 19.000 0.088 0.000 0.796 69 A HN 0.385 nan 8.150 nan 0.000 0.463 70 F N -0.107 119.845 119.950 0.003 0.000 2.502 70 F HA 0.016 4.543 4.527 -0.000 0.000 0.298 70 F C 1.952 177.754 175.800 0.002 0.000 1.111 70 F CA 1.365 59.367 58.000 0.003 0.000 1.445 70 F CB 0.114 39.116 39.000 0.003 0.000 1.081 70 F HN 0.179 nan 8.300 nan 0.000 0.558 71 K N -1.049 119.426 120.400 0.125 0.000 2.367 71 K HA 0.131 4.451 4.320 0.000 0.000 0.195 71 K C 1.853 178.463 176.600 0.017 0.000 1.060 71 K CA -0.124 56.192 56.287 0.048 0.000 1.022 71 K CB 0.253 32.794 32.500 0.067 0.000 0.894 71 K HN 0.075 nan 8.250 nan 0.000 0.540 72 R N 0.872 121.388 120.500 0.026 0.000 2.241 72 R HA -0.057 4.283 4.340 0.000 0.000 0.224 72 R C 1.341 177.635 176.300 -0.010 0.000 1.101 72 R CA 1.510 57.617 56.100 0.012 0.000 0.995 72 R CB -0.026 30.285 30.300 0.019 0.000 0.870 72 R HN 0.085 nan 8.270 nan 0.000 0.463 73 S N -1.291 114.389 115.700 -0.032 0.000 2.664 73 S HA 0.178 4.648 4.470 0.000 0.000 0.245 73 S C 0.915 175.465 174.600 -0.082 0.000 1.019 73 S CA -0.617 57.547 58.200 -0.060 0.000 0.996 73 S CB 0.817 63.967 63.200 -0.084 0.000 0.878 73 S HN 0.157 nan 8.310 nan 0.000 0.493 74 Q N 0.456 120.220 119.800 -0.060 0.000 2.217 74 Q HA 0.291 4.631 4.340 0.000 0.000 0.217 74 Q C 1.095 177.076 176.000 -0.033 0.000 0.844 74 Q CA 0.018 55.786 55.803 -0.058 0.000 0.957 74 Q CB 0.326 29.035 28.738 -0.047 0.000 1.127 74 Q HN 0.518 nan 8.270 nan 0.000 0.503 75 K N 0.390 120.775 120.400 -0.024 0.000 2.243 75 K HA 0.036 4.356 4.320 0.000 0.000 0.201 75 K C 0.868 177.457 176.600 -0.018 0.000 1.051 75 K CA 0.720 56.998 56.287 -0.015 0.000 0.970 75 K CB 0.507 33.002 32.500 -0.009 0.000 0.755 75 K HN -0.109 nan 8.250 nan 0.000 0.465 119 R N 2.021 122.193 120.500 -0.546 0.000 3.536 119 R HA -0.357 3.983 4.340 0.000 0.000 0.556 119 R C 1.354 177.536 176.300 -0.198 0.000 0.246 119 R CA 2.780 58.608 56.100 -0.453 0.000 1.276 119 R CB -0.850 29.167 30.300 -0.472 0.000 0.726 119 R HN 0.656 nan 8.270 nan 0.000 0.489 120 E N 0.249 120.364 120.200 -0.143 0.000 2.492 120 E HA -0.192 4.158 4.350 0.000 0.000 0.204 120 E C 1.392 177.952 176.600 -0.067 0.000 1.073 120 E CA 1.233 57.586 56.400 -0.079 0.000 0.887 120 E CB 0.089 29.753 29.700 -0.060 0.000 0.813 120 E HN 0.335 nan 8.360 nan 0.000 0.562 121 K N -0.115 120.233 120.400 -0.087 0.000 2.102 121 K HA -0.042 4.278 4.320 0.000 0.000 0.206 121 K C 1.937 178.507 176.600 -0.049 0.000 1.031 121 K CA 0.422 56.671 56.287 -0.064 0.000 0.962 121 K CB -0.046 32.411 32.500 -0.072 0.000 0.811 121 K HN -0.010 nan 8.250 nan 0.000 0.453 122 E N 1.407 121.572 120.200 -0.058 0.000 2.331 122 E HA -0.159 4.191 4.350 0.000 0.000 0.199 122 E C 1.801 178.391 176.600 -0.018 0.000 1.008 122 E CA 0.416 56.796 56.400 -0.034 0.000 0.843 122 E CB 0.027 29.707 29.700 -0.034 0.000 0.761 122 E HN 0.212 nan 8.360 nan 0.000 0.507 123 L N 0.272 121.482 121.223 -0.022 0.000 2.201 123 L HA -0.151 4.189 4.340 0.000 0.000 0.212 123 L C 2.500 179.370 176.870 0.000 0.000 1.105 123 L CA 1.165 56.003 54.840 -0.003 0.000 0.775 123 L CB -0.138 41.918 42.059 -0.005 0.000 0.913 123 L HN 0.226 nan 8.230 nan 0.000 0.440 124 E N -0.765 119.430 120.200 -0.007 0.000 2.162 124 E HA -0.115 4.235 4.350 0.000 0.000 0.193 124 E C 2.259 178.856 176.600 -0.004 0.000 0.953 124 E CA 0.821 57.218 56.400 -0.004 0.000 0.849 124 E CB 0.249 29.944 29.700 -0.008 0.000 0.810 124 E HN 0.417 nan 8.360 nan 0.000 0.470 125 S N 1.186 116.882 115.700 -0.008 0.000 2.383 125 S HA -0.164 4.306 4.470 0.000 0.000 0.229 125 S C 1.992 176.591 174.600 -0.003 0.000 1.030 125 S CA 0.806 59.002 58.200 -0.006 0.000 1.002 125 S CB -0.283 62.911 63.200 -0.009 0.000 0.829 125 S HN 0.215 nan 8.310 nan 0.000 0.467 126 I N 2.673 123.243 120.570 -0.000 0.000 2.353 126 I HA -0.070 4.099 4.170 0.000 0.000 0.248 126 I C 2.037 178.156 176.117 0.003 0.000 1.119 126 I CA 1.141 62.443 61.300 0.004 0.000 1.417 126 I CB -1.441 36.566 38.000 0.012 0.000 1.078 126 I HN 0.220 nan 8.210 nan 0.000 0.421 127 D N 0.373 120.776 120.400 0.005 0.000 2.149 127 D HA -0.143 4.497 4.640 0.000 0.000 0.198 127 D C 2.361 178.661 176.300 0.000 0.000 0.990 127 D CA 0.968 54.971 54.000 0.005 0.000 0.839 127 D CB 0.093 40.898 40.800 0.007 0.000 0.948 127 D HN 0.085 nan 8.370 nan 0.000 0.460 128 V N 0.460 120.374 119.914 -0.001 0.000 2.255 128 V HA -0.180 3.940 4.120 0.000 0.000 0.243 128 V C 2.423 178.513 176.094 -0.008 0.000 1.038 128 V CA 1.054 63.353 62.300 -0.002 0.000 1.008 128 V CB -0.554 31.269 31.823 -0.000 0.000 0.645 128 V HN 0.190 nan 8.190 nan 0.000 0.449 129 L N -0.275 120.941 121.223 -0.010 0.000 2.151 129 L HA -0.233 4.107 4.340 0.000 0.000 0.215 129 L C 2.085 178.934 176.870 -0.035 0.000 1.084 129 L CA 1.956 56.784 54.840 -0.020 0.000 0.764 129 L CB -0.564 41.484 42.059 -0.018 0.000 0.891 129 L HN 0.224 nan 8.230 nan 0.000 0.435 130 L N -0.955 120.252 121.223 -0.027 0.000 2.034 130 L HA -0.134 4.206 4.340 0.000 0.000 0.203 130 L C 2.012 178.862 176.870 -0.034 0.000 1.074 130 L CA 1.183 56.003 54.840 -0.034 0.000 0.748 130 L CB -0.653 41.396 42.059 -0.018 0.000 0.905 130 L HN 0.242 nan 8.230 nan 0.000 0.439 131 E N 0.151 120.341 120.200 -0.017 0.000 2.499 131 E HA -0.185 4.165 4.350 0.000 0.000 0.207 131 E C 1.180 177.777 176.600 -0.006 0.000 1.175 131 E CA 0.298 56.693 56.400 -0.008 0.000 0.932 131 E CB 0.008 29.709 29.700 0.001 0.000 0.906 131 E HN 0.579 nan 8.360 nan 0.000 0.556 132 Q N -1.361 118.425 119.800 -0.024 0.000 2.215 132 Q HA 0.030 4.370 4.340 0.000 0.000 0.257 132 Q C 1.077 177.022 176.000 -0.092 0.000 0.792 132 Q CA 0.790 56.582 55.803 -0.018 0.000 0.958 132 Q CB 1.260 29.994 28.738 -0.008 0.000 1.158 132 Q HN 0.264 nan 8.270 nan 0.000 0.490 133 T N -2.541 111.918 114.554 -0.159 0.000 3.332 133 T HA 0.260 4.610 4.350 0.000 0.000 0.304 133 T C 0.312 174.874 174.700 -0.230 0.000 0.971 133 T CA -0.238 61.661 62.100 -0.335 0.000 0.954 133 T CB 0.671 69.324 68.868 -0.358 0.000 1.175 133 T HN -0.194 nan 8.240 nan 0.000 0.519 134 T N 0.659 115.141 114.554 -0.121 0.000 2.950 134 T HA 0.600 4.950 4.350 0.000 0.000 0.288 134 T C 1.371 176.047 174.700 -0.039 0.000 1.035 134 T CA -0.269 61.788 62.100 -0.072 0.000 1.028 134 T CB 1.512 70.354 68.868 -0.043 0.000 1.109 134 T HN 0.210 nan 8.240 nan 0.000 0.514 135 G N -0.600 108.187 108.800 -0.021 0.000 2.920 135 G HA2 0.341 4.301 3.960 0.000 0.000 0.208 135 G HA3 0.341 4.301 3.960 0.000 0.000 0.208 135 G C 1.321 176.224 174.900 0.005 0.000 1.159 135 G CA 0.365 45.465 45.100 0.000 0.000 0.784 135 G HN 1.255 nan 8.290 nan 0.000 0.535 136 G N 1.118 109.918 108.800 -0.001 0.000 2.322 136 G HA2 -0.414 3.546 3.960 0.000 0.000 0.264 136 G HA3 -0.414 3.546 3.960 0.000 0.000 0.264 136 G C 1.183 176.085 174.900 0.004 0.000 0.992 136 G CA 1.027 46.129 45.100 0.003 0.000 0.624 136 G HN 0.802 nan 8.290 nan 0.000 0.543 137 N N -0.324 118.379 118.700 0.004 0.000 2.236 137 N HA 0.053 4.793 4.740 0.000 0.000 0.196 137 N C 0.655 176.166 175.510 0.001 0.000 1.114 137 N CA -0.089 52.963 53.050 0.004 0.000 0.859 137 N CB 0.076 38.567 38.487 0.006 0.000 0.982 137 N HN 0.229 nan 8.380 nan 0.000 0.493 138 N N 2.473 121.173 118.700 -0.001 0.000 3.193 138 N HA -0.016 4.724 4.740 0.000 0.000 0.312 138 N C 0.784 176.293 175.510 -0.002 0.000 1.261 138 N CA 0.074 53.122 53.050 -0.003 0.000 1.208 138 N CB 0.441 38.924 38.487 -0.007 0.000 1.471 138 N HN 0.383 nan 8.380 nan 0.000 0.548 139 K N -0.353 120.047 120.400 -0.001 0.000 2.211 139 K HA -0.092 4.228 4.320 0.000 0.000 0.204 139 K C 0.965 177.564 176.600 -0.002 0.000 1.047 139 K CA 1.331 57.619 56.287 0.000 0.000 0.935 139 K CB 0.130 32.631 32.500 0.000 0.000 0.728 139 K HN 0.108 nan 8.250 nan 0.000 0.452 140 D N 0.568 120.964 120.400 -0.006 0.000 2.117 140 D HA -0.131 4.509 4.640 0.000 0.000 0.197 140 D C 1.792 178.087 176.300 -0.008 0.000 0.987 140 D CA 1.118 55.111 54.000 -0.013 0.000 0.829 140 D CB -0.134 40.657 40.800 -0.015 0.000 0.961 140 D HN 0.163 nan 8.370 nan 0.000 0.460 141 L N 1.549 122.770 121.223 -0.003 0.000 2.044 141 L HA -0.096 4.244 4.340 0.000 0.000 0.205 141 L C 2.078 178.955 176.870 0.012 0.000 1.075 141 L CA 1.609 56.450 54.840 0.002 0.000 0.747 141 L CB -0.509 41.548 42.059 -0.003 0.000 0.903 141 L HN -0.164 nan 8.230 nan 0.000 0.435 142 K N -0.333 120.074 120.400 0.011 0.000 1.980 142 K HA -0.226 4.094 4.320 0.000 0.000 0.223 142 K C 1.856 178.476 176.600 0.034 0.000 1.052 142 K CA 1.881 58.180 56.287 0.019 0.000 0.974 142 K CB -0.461 32.049 32.500 0.016 0.000 0.734 142 K HN 0.366 nan 8.250 nan 0.000 0.447 143 N N 0.329 119.046 118.700 0.028 0.000 2.247 143 N HA -0.145 4.595 4.740 0.000 0.000 0.189 143 N C 1.501 177.044 175.510 0.054 0.000 1.009 143 N CA 1.433 54.506 53.050 0.038 0.000 0.872 143 N CB -0.305 38.189 38.487 0.013 0.000 0.980 143 N HN 0.254 nan 8.380 nan 0.000 0.436 144 T N 0.565 115.142 114.554 0.039 0.000 3.088 144 T HA 0.120 4.470 4.350 0.000 0.000 0.259 144 T C 1.739 176.502 174.700 0.105 0.000 1.122 144 T CA 0.324 62.457 62.100 0.055 0.000 1.095 144 T CB 0.182 69.061 68.868 0.019 0.000 0.930 144 T HN 0.099 nan 8.240 nan 0.000 0.508 145 M N 0.682 120.335 119.600 0.087 0.000 2.429 145 M HA 0.181 4.661 4.480 0.000 0.000 0.265 145 M C 2.167 178.534 176.300 0.113 0.000 1.120 145 M CA 0.961 56.313 55.300 0.087 0.000 1.173 145 M CB -0.976 31.656 32.600 0.054 0.000 1.343 145 M HN 0.245 nan 8.290 nan 0.000 0.464 146 Q N -0.605 119.267 119.800 0.120 0.000 1.956 146 Q HA -0.260 4.080 4.340 0.000 0.000 0.208 146 Q C 2.055 178.179 176.000 0.207 0.000 0.998 146 Q CA 2.335 58.224 55.803 0.142 0.000 0.855 146 Q CB -0.768 28.056 28.738 0.142 0.000 0.928 146 Q HN 0.449 nan 8.270 nan 0.000 0.418 147 Y N 1.301 121.660 120.300 0.098 0.000 2.030 147 Y HA -0.315 4.235 4.550 0.000 0.000 0.272 147 Y C 2.019 177.996 175.900 0.129 0.000 1.185 147 Y CA 1.854 59.986 58.100 0.053 0.000 1.120 147 Y CB -0.490 37.888 38.460 -0.137 0.000 0.955 147 Y HN 0.120 nan 8.280 nan 0.000 0.495 148 L N -0.792 120.557 121.223 0.211 0.000 2.349 148 L HA -0.208 4.132 4.340 0.000 0.000 0.220 148 L C 2.159 179.084 176.870 0.091 0.000 1.130 148 L CA 1.986 56.902 54.840 0.126 0.000 0.791 148 L CB -0.377 41.773 42.059 0.152 0.000 0.918 148 L HN 0.407 nan 8.230 nan 0.000 0.444 149 T N -1.821 112.800 114.554 0.112 0.000 3.022 149 T HA 0.046 4.396 4.350 0.000 0.000 0.250 149 T C 1.478 176.259 174.700 0.136 0.000 1.060 149 T CA 0.143 62.308 62.100 0.108 0.000 1.013 149 T CB 0.138 69.054 68.868 0.080 0.000 0.982 149 T HN 0.302 nan 8.240 nan 0.000 0.508 150 N N 0.152 118.950 118.700 0.163 0.000 2.439 150 N HA 0.143 4.883 4.740 0.000 0.000 0.176 150 N C 0.667 176.153 175.510 -0.040 0.000 1.029 150 N CA 0.682 53.795 53.050 0.105 0.000 0.886 150 N CB 0.009 38.538 38.487 0.070 0.000 1.057 150 N HN 0.358 nan 8.380 nan 0.000 0.437 151 F N 1.780 121.607 119.950 -0.206 0.000 2.765 151 F HA 0.206 4.733 4.527 0.000 0.000 0.302 151 F C 0.862 176.548 175.800 -0.191 0.000 1.111 151 F CA -0.468 57.368 58.000 -0.272 0.000 1.359 151 F CB -0.437 38.243 39.000 -0.533 0.000 1.097 151 F HN -0.250 nan 8.300 nan 0.000 0.577 152 S N 0.706 116.440 115.700 0.057 0.000 2.549 152 S HA 0.104 4.574 4.470 0.000 0.000 0.286 152 S C 1.240 175.840 174.600 -0.000 0.000 1.314 152 S CA -0.586 57.660 58.200 0.076 0.000 1.062 152 S CB 1.193 64.470 63.200 0.128 0.000 0.865 152 S HN 0.366 nan 8.310 nan 0.000 0.498 153 R N 0.379 120.915 120.500 0.060 0.000 2.317 153 R HA 0.295 4.635 4.340 0.000 0.000 0.208 153 R C -0.911 175.108 176.300 -0.468 0.000 0.914 153 R CA 0.312 56.297 56.100 -0.191 0.000 1.060 153 R CB 0.132 30.364 30.300 -0.113 0.000 1.015 153 R HN 0.622 nan 8.270 nan 0.000 0.498 154 F N -2.158 117.787 119.950 -0.007 0.000 2.726 154 F HA 0.417 4.944 4.527 -0.000 0.000 0.324 154 F C 0.870 176.702 175.800 0.054 0.000 1.140 154 F CA -1.031 56.979 58.000 0.017 0.000 0.964 154 F CB 1.118 40.122 39.000 0.006 0.000 1.399 154 F HN -0.356 nan 8.300 nan 0.000 0.491 155 R N -0.340 120.310 120.500 0.250 0.000 2.471 155 R HA 0.195 4.535 4.340 0.000 0.000 0.326 155 R C -1.470 174.897 176.300 0.112 0.000 0.875 155 R CA 0.121 56.313 56.100 0.154 0.000 1.102 155 R CB 0.569 30.945 30.300 0.126 0.000 1.749 155 R HN 0.639 nan 8.270 nan 0.000 0.487 156 D N 1.102 121.575 120.400 0.122 0.000 2.629 156 D HA 0.041 4.681 4.640 0.000 0.000 0.250 156 D C -0.490 175.844 176.300 0.057 0.000 1.126 156 D CA -0.325 53.721 54.000 0.077 0.000 0.852 156 D CB 2.383 43.226 40.800 0.072 0.000 1.335 156 D HN 0.001 nan 8.370 nan 0.000 0.518 157 Q N 1.420 121.241 119.800 0.035 0.000 2.594 157 Q HA -0.124 4.216 4.340 0.000 0.000 0.219 157 Q C 0.618 176.623 176.000 0.008 0.000 0.980 157 Q CA 1.357 57.169 55.803 0.015 0.000 0.962 157 Q CB 0.146 28.891 28.738 0.012 0.000 0.987 157 Q HN 0.497 nan 8.270 nan 0.000 0.553 158 E N -2.091 118.121 120.200 0.020 0.000 2.192 158 E HA -0.041 4.309 4.350 0.000 0.000 0.196 158 E C 1.824 178.435 176.600 0.018 0.000 0.922 158 E CA 0.954 57.364 56.400 0.017 0.000 0.924 158 E CB -0.111 29.604 29.700 0.026 0.000 0.911 158 E HN 0.520 nan 8.360 nan 0.000 0.478 159 T N 0.615 115.201 114.554 0.053 0.000 2.580 159 T HA -0.207 4.143 4.350 0.000 0.000 0.265 159 T C 2.197 176.885 174.700 -0.021 0.000 1.063 159 T CA 1.692 63.847 62.100 0.092 0.000 1.170 159 T CB -1.040 67.971 68.868 0.238 0.000 0.863 159 T HN -0.031 nan 8.240 nan 0.000 0.418 160 V N 2.445 122.311 119.914 -0.080 0.000 2.313 160 V HA -0.193 3.927 4.120 0.000 0.000 0.253 160 V C 3.063 179.055 176.094 -0.170 0.000 1.070 160 V CA 2.112 64.270 62.300 -0.237 0.000 1.057 160 V CB -1.764 29.977 31.823 -0.137 0.000 0.653 160 V HN 0.797 nan 8.190 nan 0.000 0.450 161 G N -0.627 108.124 108.800 -0.083 0.000 2.480 161 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 161 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 161 G C 1.795 176.657 174.900 -0.063 0.000 1.200 161 G CA 1.436 46.501 45.100 -0.059 0.000 0.782 161 G HN 0.665 nan 8.290 nan 0.000 0.554 162 A N 0.137 122.930 122.820 -0.045 0.000 1.869 162 A HA -0.099 4.221 4.320 0.000 0.000 0.218 162 A C 2.636 180.184 177.584 -0.060 0.000 1.203 162 A CA 2.657 54.675 52.037 -0.031 0.000 0.638 162 A CB -1.114 17.888 19.000 0.003 0.000 0.831 162 A HN 0.461 nan 8.150 nan 0.000 0.450 163 V N 0.422 120.267 119.914 -0.116 0.000 2.236 163 V HA -0.409 3.711 4.120 0.000 0.000 0.255 163 V C 2.439 178.457 176.094 -0.127 0.000 1.068 163 V CA 2.563 64.760 62.300 -0.173 0.000 1.044 163 V CB -0.936 30.617 31.823 -0.450 0.000 0.653 163 V HN 0.612 nan 8.190 nan 0.000 0.448 164 I N -0.691 119.801 120.570 -0.130 0.000 2.076 164 I HA -0.330 3.840 4.170 0.000 0.000 0.237 164 I C 2.744 178.828 176.117 -0.055 0.000 1.059 164 I CA 2.004 63.251 61.300 -0.088 0.000 1.317 164 I CB -0.703 37.250 38.000 -0.078 0.000 1.037 164 I HN 0.380 nan 8.210 nan 0.000 0.398 165 Q N 0.283 120.057 119.800 -0.044 0.000 2.112 165 Q HA -0.256 4.084 4.340 0.000 0.000 0.206 165 Q C 2.233 178.218 176.000 -0.025 0.000 0.987 165 Q CA 1.632 57.418 55.803 -0.028 0.000 0.858 165 Q CB -0.346 28.380 28.738 -0.020 0.000 0.905 165 Q HN 0.398 nan 8.270 nan 0.000 0.420 166 L N 0.843 122.050 121.223 -0.028 0.000 1.921 166 L HA -0.216 4.124 4.340 0.000 0.000 0.219 166 L C 2.103 178.959 176.870 -0.024 0.000 1.081 166 L CA 1.703 56.531 54.840 -0.020 0.000 0.771 166 L CB -0.964 41.086 42.059 -0.015 0.000 0.888 166 L HN 0.192 nan 8.230 nan 0.000 0.433 167 L N -0.376 120.827 121.223 -0.033 0.000 1.976 167 L HA -0.290 4.050 4.340 0.000 0.000 0.223 167 L C 1.205 178.056 176.870 -0.032 0.000 1.081 167 L CA 1.490 56.309 54.840 -0.036 0.000 0.784 167 L CB -0.857 41.172 42.059 -0.050 0.000 0.896 167 L HN 0.250 nan 8.230 nan 0.000 0.438 168 K N 0.693 121.075 120.400 -0.031 0.000 2.307 168 K HA 0.008 4.328 4.320 0.000 0.000 0.285 168 K C 0.503 177.092 176.600 -0.018 0.000 1.073 168 K CA 0.749 57.022 56.287 -0.023 0.000 0.996 168 K CB 0.157 32.646 32.500 -0.019 0.000 0.994 168 K HN 0.480 nan 8.250 nan 0.000 0.452 169 S N -0.828 114.860 115.700 -0.019 0.000 3.709 169 S HA -0.085 4.385 4.470 0.000 0.000 0.110 169 S C 1.136 175.724 174.600 -0.020 0.000 0.819 169 S CA -0.147 58.043 58.200 -0.015 0.000 1.430 169 S CB -0.368 62.824 63.200 -0.013 0.000 0.929 169 S HN 0.423 nan 8.310 nan 0.000 0.712 170 T N 1.627 116.164 114.554 -0.028 0.000 2.851 170 T HA 0.446 4.796 4.350 0.000 0.000 0.262 170 T C 1.884 176.553 174.700 -0.052 0.000 1.043 170 T CA 1.372 63.449 62.100 -0.039 0.000 1.140 170 T CB -0.818 68.022 68.868 -0.047 0.000 0.872 170 T HN 1.746 nan 8.240 nan 0.000 0.446 171 G N 1.114 109.881 108.800 -0.054 0.000 2.175 171 G HA2 -0.197 3.763 3.960 0.000 0.000 0.244 171 G HA3 -0.197 3.763 3.960 0.000 0.000 0.244 171 G C 0.070 174.878 174.900 -0.154 0.000 0.982 171 G CA -0.220 44.842 45.100 -0.064 0.000 0.641 171 G HN 0.510 nan 8.290 nan 0.000 0.527 172 L N 1.883 123.012 121.223 -0.157 0.000 2.461 172 L HA 0.305 4.645 4.340 0.000 0.000 0.272 172 L C 0.921 177.680 176.870 -0.185 0.000 1.197 172 L CA -0.839 53.854 54.840 -0.245 0.000 0.836 172 L CB 0.277 42.262 42.059 -0.123 0.000 1.105 172 L HN 0.167 nan 8.230 nan 0.000 0.477 173 H N 2.708 121.808 119.070 0.051 0.000 2.803 173 H HA 0.066 4.622 4.556 0.000 0.000 0.330 173 H C -1.547 173.833 175.328 0.086 0.000 1.057 173 H CA -2.166 53.924 56.048 0.070 0.000 1.458 173 H CB 0.523 30.335 29.762 0.085 0.000 1.470 173 H HN 0.356 nan 8.280 nan 0.000 0.560 174 P HA -0.279 nan 4.420 nan 0.000 0.225 174 P C 1.526 178.911 177.300 0.142 0.000 1.154 174 P CA 1.477 64.656 63.100 0.131 0.000 0.885 174 P CB -0.068 31.711 31.700 0.131 0.000 0.785 175 F N 0.364 120.349 119.950 0.059 0.000 2.134 175 F HA -0.161 4.366 4.527 0.000 0.000 0.299 175 F C 2.005 177.820 175.800 0.025 0.000 1.097 175 F CA 1.569 59.587 58.000 0.030 0.000 1.264 175 F CB -0.581 38.438 39.000 0.030 0.000 1.001 175 F HN -0.044 nan 8.300 nan 0.000 0.479 176 E N -0.231 119.979 120.200 0.017 0.000 2.028 176 E HA -0.159 4.191 4.350 0.000 0.000 0.191 176 E C 2.029 178.554 176.600 -0.126 0.000 0.988 176 E CA 1.619 57.968 56.400 -0.086 0.000 0.799 176 E CB -0.429 29.277 29.700 0.011 0.000 0.755 176 E HN 0.224 nan 8.360 nan 0.000 0.447 177 V N 0.927 120.802 119.914 -0.065 0.000 3.244 177 V HA -0.239 3.881 4.120 0.000 0.000 0.273 177 V C 1.571 177.609 176.094 -0.092 0.000 1.180 177 V CA 1.498 63.760 62.300 -0.065 0.000 1.182 177 V CB -1.093 30.710 31.823 -0.032 0.000 0.796 177 V HN 0.310 nan 8.190 nan 0.000 0.543 178 A N -1.131 121.598 122.820 -0.151 0.000 2.010 178 A HA 0.068 4.388 4.320 0.000 0.000 0.210 178 A C 2.106 179.581 177.584 -0.182 0.000 1.479 178 A CA 0.195 52.137 52.037 -0.158 0.000 0.748 178 A CB -0.280 18.610 19.000 -0.183 0.000 1.125 178 A HN 0.332 nan 8.150 nan 0.000 0.522 179 Q N 0.067 119.678 119.800 -0.315 0.000 2.173 179 Q HA -0.188 4.152 4.340 0.000 0.000 0.208 179 Q C 2.049 177.969 176.000 -0.133 0.000 0.989 179 Q CA 1.380 57.025 55.803 -0.264 0.000 0.872 179 Q CB -0.507 27.987 28.738 -0.407 0.000 0.909 179 Q HN 0.658 nan 8.270 nan 0.000 0.420 180 L N -0.516 120.636 121.223 -0.119 0.000 2.131 180 L HA -0.116 4.224 4.340 0.000 0.000 0.210 180 L C 1.806 178.660 176.870 -0.027 0.000 1.092 180 L CA 1.220 56.024 54.840 -0.061 0.000 0.759 180 L CB -0.342 41.684 42.059 -0.055 0.000 0.903 180 L HN 0.243 nan 8.230 nan 0.000 0.435 181 G N -2.351 106.427 108.800 -0.037 0.000 3.284 181 G HA2 0.021 3.981 3.960 0.000 0.000 0.236 181 G HA3 0.021 3.981 3.960 0.000 0.000 0.236 181 G C 0.891 175.828 174.900 0.061 0.000 1.158 181 G CA 0.597 45.700 45.100 0.005 0.000 0.774 181 G HN 0.462 nan 8.290 nan 0.000 0.545 182 S N -0.809 114.911 115.700 0.032 0.000 2.787 182 S HA 0.392 4.862 4.470 0.000 0.000 0.255 182 S C 0.077 174.703 174.600 0.044 0.000 1.051 182 S CA -0.379 57.856 58.200 0.057 0.000 1.124 182 S CB 0.217 63.432 63.200 0.025 0.000 1.104 182 S HN 0.074 nan 8.310 nan 0.000 0.623 183 L N 2.603 123.840 121.223 0.024 0.000 2.343 183 L HA 0.739 5.079 4.340 0.000 0.000 0.278 183 L C 0.285 177.159 176.870 0.008 0.000 0.996 183 L CA -0.982 53.867 54.840 0.016 0.000 0.831 183 L CB 1.630 43.690 42.059 0.002 0.000 1.232 183 L HN 0.243 nan 8.230 nan 0.000 0.413 184 A N 2.377 125.195 122.820 -0.004 0.000 2.587 184 A HA 0.205 4.525 4.320 0.000 0.000 0.235 184 A C -0.178 177.399 177.584 -0.012 0.000 1.044 184 A CA 0.424 52.448 52.037 -0.022 0.000 0.754 184 A CB -0.127 18.851 19.000 -0.037 0.000 0.968 184 A HN 0.793 nan 8.150 nan 0.000 0.509 185 C N 2.151 121.443 119.300 -0.014 0.000 2.811 185 C HA 0.487 4.947 4.460 0.000 0.000 0.352 185 C C 0.400 175.383 174.990 -0.011 0.000 1.098 185 C CA -0.693 58.320 59.018 -0.009 0.000 1.295 185 C CB 1.478 29.216 27.740 -0.004 0.000 1.758 185 C HN 1.008 nan 8.230 nan 0.000 0.488 186 D N 0.595 120.989 120.400 -0.011 0.000 2.766 186 D HA 0.102 4.742 4.640 0.000 0.000 0.284 186 D C 0.340 176.636 176.300 -0.008 0.000 1.050 186 D CA 0.714 54.708 54.000 -0.011 0.000 0.945 186 D CB 0.460 41.252 40.800 -0.014 0.000 1.272 186 D HN 0.611 nan 8.370 nan 0.000 0.482 187 T N 0.288 114.839 114.554 -0.006 0.000 2.895 187 T HA 0.581 4.931 4.350 0.000 0.000 0.283 187 T C 1.144 175.843 174.700 -0.002 0.000 1.014 187 T CA -0.461 61.636 62.100 -0.004 0.000 1.037 187 T CB 2.425 71.291 68.868 -0.003 0.000 1.006 187 T HN -0.005 nan 8.240 nan 0.000 0.468 188 A N 1.492 124.311 122.820 -0.002 0.000 1.865 188 A HA -0.150 4.170 4.320 0.000 0.000 0.217 188 A C 2.037 179.621 177.584 0.001 0.000 1.191 188 A CA 1.708 53.744 52.037 -0.001 0.000 0.623 188 A CB -0.874 18.126 19.000 -0.001 0.000 0.826 188 A HN 0.895 nan 8.150 nan 0.000 0.444 189 D N -0.655 119.746 120.400 0.002 0.000 2.280 189 D HA -0.195 4.445 4.640 0.000 0.000 0.206 189 D C 1.832 178.135 176.300 0.004 0.000 0.988 189 D CA 1.503 55.505 54.000 0.004 0.000 0.886 189 D CB -0.110 40.692 40.800 0.003 0.000 0.914 189 D HN 0.748 nan 8.370 nan 0.000 0.473 190 E N -0.638 119.564 120.200 0.003 0.000 2.051 190 E HA -0.049 4.301 4.350 0.000 0.000 0.189 190 E C 1.957 178.559 176.600 0.004 0.000 0.979 190 E CA 0.789 57.191 56.400 0.003 0.000 0.803 190 E CB 0.030 29.730 29.700 0.000 0.000 0.761 190 E HN 0.193 nan 8.360 nan 0.000 0.451 191 A N 1.689 124.511 122.820 0.002 0.000 1.854 191 A HA -0.097 4.223 4.320 0.000 0.000 0.214 191 A C 1.891 179.479 177.584 0.005 0.000 1.192 191 A CA 1.201 53.239 52.037 0.001 0.000 0.611 191 A CB -0.324 18.674 19.000 -0.003 0.000 0.832 191 A HN 0.097 nan 8.150 nan 0.000 0.442 192 K N -0.175 120.229 120.400 0.006 0.000 2.633 192 K HA -0.030 4.290 4.320 0.000 0.000 0.193 192 K C 1.023 177.632 176.600 0.016 0.000 1.033 192 K CA 1.150 57.444 56.287 0.011 0.000 0.980 192 K CB -0.230 32.275 32.500 0.008 0.000 0.800 192 K HN 0.435 nan 8.250 nan 0.000 0.493 193 T N 0.659 115.222 114.554 0.015 0.000 3.085 193 T HA 0.176 4.526 4.350 0.000 0.000 0.241 193 T C 1.365 176.079 174.700 0.023 0.000 0.988 193 T CA -0.048 62.062 62.100 0.018 0.000 1.117 193 T CB 0.305 69.181 68.868 0.014 0.000 0.978 193 T HN 0.073 nan 8.240 nan 0.000 0.454 194 L N 1.184 122.420 121.223 0.020 0.000 2.627 194 L HA 0.413 4.753 4.340 0.000 0.000 0.233 194 L C 0.192 177.081 176.870 0.030 0.000 1.144 194 L CA 0.707 55.562 54.840 0.024 0.000 0.892 194 L CB 0.052 42.121 42.059 0.017 0.000 1.039 194 L HN 0.251 nan 8.230 nan 0.000 0.442 195 I N 0.128 120.717 120.570 0.032 0.000 2.761 195 I HA 0.088 4.258 4.170 0.000 0.000 0.321 195 I C -1.543 174.605 176.117 0.052 0.000 1.493 195 I CA -0.540 60.786 61.300 0.044 0.000 0.792 195 I CB 1.118 39.126 38.000 0.013 0.000 2.059 195 I HN -0.128 nan 8.210 nan 0.000 0.582 196 P HA -0.218 nan 4.420 nan 0.000 0.220 196 P C 1.203 178.537 177.300 0.056 0.000 1.142 196 P CA 1.451 64.579 63.100 0.048 0.000 0.801 196 P CB -0.022 31.705 31.700 0.045 0.000 0.764 197 S N -1.611 114.136 115.700 0.078 0.000 2.603 197 S HA 0.032 4.502 4.470 0.000 0.000 0.229 197 S C 1.855 176.496 174.600 0.068 0.000 0.972 197 S CA 0.259 58.513 58.200 0.090 0.000 0.935 197 S CB -0.993 62.292 63.200 0.143 0.000 0.769 197 S HN 0.166 nan 8.310 nan 0.000 0.536 198 L N 0.531 121.780 121.223 0.045 0.000 2.121 198 L HA 0.044 4.384 4.340 0.000 0.000 0.200 198 L C 1.902 178.782 176.870 0.017 0.000 1.077 198 L CA 0.293 55.145 54.840 0.021 0.000 0.766 198 L CB -1.184 40.880 42.059 0.010 0.000 0.931 198 L HN 0.181 nan 8.230 nan 0.000 0.452 199 N N 0.975 119.687 118.700 0.019 0.000 1.141 199 N HA -0.363 4.377 4.740 0.000 0.000 0.146 199 N C 1.281 176.798 175.510 0.012 0.000 0.300 199 N CA 2.399 55.458 53.050 0.016 0.000 1.056 199 N CB -1.114 37.385 38.487 0.020 0.000 1.550 199 N HN 0.310 nan 8.380 nan 0.000 0.439 200 N N 1.775 120.483 118.700 0.014 0.000 2.166 200 N HA -0.089 4.651 4.740 0.000 0.000 0.186 200 N C 1.516 177.029 175.510 0.006 0.000 1.019 200 N CA 0.852 53.909 53.050 0.011 0.000 0.856 200 N CB -0.189 38.308 38.487 0.015 0.000 0.993 200 N HN 0.372 nan 8.380 nan 0.000 0.426 201 K N 0.593 120.996 120.400 0.005 0.000 2.071 201 K HA -0.177 4.143 4.320 0.000 0.000 0.217 201 K C 1.307 177.897 176.600 -0.018 0.000 1.054 201 K CA 1.083 57.364 56.287 -0.011 0.000 0.937 201 K CB -0.460 32.025 32.500 -0.025 0.000 0.719 201 K HN 0.170 nan 8.250 nan 0.000 0.454 202 I N -0.800 119.761 120.570 -0.015 0.000 3.775 202 I HA 0.034 4.204 4.170 0.000 0.000 0.272 202 I C -0.337 175.775 176.117 -0.008 0.000 1.292 202 I CA -0.856 60.435 61.300 -0.015 0.000 1.050 202 I CB 1.606 39.595 38.000 -0.018 0.000 1.422 202 I HN 0.104 nan 8.210 nan 0.000 0.561 203 S N 0.321 116.017 115.700 -0.007 0.000 2.552 203 S HA 0.368 4.838 4.470 0.000 0.000 0.314 203 S C 0.321 174.919 174.600 -0.004 0.000 1.099 203 S CA -0.693 57.504 58.200 -0.004 0.000 1.070 203 S CB 1.162 64.360 63.200 -0.004 0.000 0.998 203 S HN 0.543 nan 8.310 nan 0.000 0.474 204 D N 2.664 123.063 120.400 -0.002 0.000 2.242 204 D HA -0.217 4.423 4.640 0.000 0.000 0.190 204 D C 1.104 177.403 176.300 -0.002 0.000 1.012 204 D CA 2.016 56.015 54.000 -0.002 0.000 0.875 204 D CB -0.036 40.764 40.800 -0.000 0.000 0.922 204 D HN 0.708 nan 8.370 nan 0.000 0.448 205 D N 0.462 120.861 120.400 -0.002 0.000 2.088 205 D HA -0.125 4.515 4.640 0.000 0.000 0.196 205 D C 2.032 178.330 176.300 -0.003 0.000 0.983 205 D CA 0.819 54.817 54.000 -0.003 0.000 0.846 205 D CB -0.381 40.418 40.800 -0.002 0.000 0.992 205 D HN 0.367 nan 8.370 nan 0.000 0.448 206 E N 0.238 120.436 120.200 -0.004 0.000 2.147 206 E HA -0.224 4.126 4.350 0.000 0.000 0.199 206 E C 2.132 178.728 176.600 -0.006 0.000 1.005 206 E CA 0.580 56.977 56.400 -0.005 0.000 0.810 206 E CB -0.172 29.524 29.700 -0.006 0.000 0.736 206 E HN 0.101 nan 8.360 nan 0.000 0.460 207 L N 1.318 122.537 121.223 -0.006 0.000 2.083 207 L HA -0.177 4.163 4.340 0.000 0.000 0.209 207 L C 2.125 178.992 176.870 -0.004 0.000 1.083 207 L CA 1.915 56.751 54.840 -0.007 0.000 0.752 207 L CB -0.276 41.779 42.059 -0.007 0.000 0.899 207 L HN -0.013 nan 8.230 nan 0.000 0.433 208 E N -0.742 119.455 120.200 -0.004 0.000 2.153 208 E HA -0.216 4.134 4.350 0.000 0.000 0.194 208 E C 2.326 178.925 176.600 -0.002 0.000 0.988 208 E CA 1.070 57.468 56.400 -0.003 0.000 0.811 208 E CB -0.010 29.688 29.700 -0.003 0.000 0.746 208 E HN 0.428 nan 8.360 nan 0.000 0.466 209 R N 0.008 120.507 120.500 -0.002 0.000 2.070 209 R HA -0.126 4.214 4.340 0.000 0.000 0.233 209 R C 2.247 178.548 176.300 0.001 0.000 1.137 209 R CA 1.354 57.453 56.100 -0.001 0.000 0.945 209 R CB -0.292 30.007 30.300 -0.001 0.000 0.845 209 R HN 0.249 nan 8.270 nan 0.000 0.430 210 I N 1.344 121.914 120.570 0.001 0.000 2.099 210 I HA -0.298 3.872 4.170 0.000 0.000 0.239 210 I C 2.499 178.621 176.117 0.009 0.000 1.066 210 I CA 1.543 62.845 61.300 0.003 0.000 1.324 210 I CB -1.280 36.719 38.000 -0.002 0.000 1.037 210 I HN 0.222 nan 8.210 nan 0.000 0.401 211 L N 0.379 121.605 121.223 0.006 0.000 2.013 211 L HA -0.267 4.073 4.340 0.000 0.000 0.212 211 L C 2.673 179.547 176.870 0.007 0.000 1.073 211 L CA 1.626 56.470 54.840 0.007 0.000 0.753 211 L CB -0.610 41.449 42.059 0.001 0.000 0.890 211 L HN 0.265 nan 8.230 nan 0.000 0.432 212 K N -0.263 120.139 120.400 0.003 0.000 2.074 212 K HA -0.226 4.094 4.320 0.000 0.000 0.209 212 K C 1.996 178.598 176.600 0.004 0.000 1.048 212 K CA 1.633 57.920 56.287 -0.000 0.000 0.926 212 K CB -0.101 32.399 32.500 -0.001 0.000 0.713 212 K HN 0.397 nan 8.250 nan 0.000 0.444 213 E N 0.491 120.698 120.200 0.012 0.000 2.216 213 E HA -0.058 4.292 4.350 0.000 0.000 0.192 213 E C 2.038 178.661 176.600 0.039 0.000 0.988 213 E CA 0.245 56.657 56.400 0.020 0.000 0.834 213 E CB 0.124 29.836 29.700 0.021 0.000 0.772 213 E HN 0.221 nan 8.360 nan 0.000 0.479 214 L N 0.979 122.233 121.223 0.050 0.000 1.955 214 L HA -0.226 4.114 4.340 0.000 0.000 0.213 214 L C 2.659 179.559 176.870 0.050 0.000 1.072 214 L CA 1.719 56.618 54.840 0.099 0.000 0.755 214 L CB -0.779 41.342 42.059 0.103 0.000 0.888 214 L HN 0.212 nan 8.230 nan 0.000 0.432 215 S N -0.529 115.171 115.700 -0.001 0.000 2.462 215 S HA -0.201 4.269 4.470 0.000 0.000 0.243 215 S C 1.468 176.036 174.600 -0.054 0.000 1.003 215 S CA 1.721 59.890 58.200 -0.052 0.000 0.970 215 S CB -0.650 62.522 63.200 -0.046 0.000 0.762 215 S HN 0.431 nan 8.310 nan 0.000 0.510 216 N N 1.847 120.535 118.700 -0.019 0.000 2.132 216 N HA 0.206 4.946 4.740 0.000 0.000 0.187 216 N C 1.385 176.889 175.510 -0.011 0.000 1.038 216 N CA 1.129 54.170 53.050 -0.015 0.000 0.846 216 N CB -0.503 37.985 38.487 0.002 0.000 1.012 216 N HN 0.334 nan 8.380 nan 0.000 0.429 217 L N 0.839 122.079 121.223 0.028 0.000 2.622 217 L HA 0.028 4.368 4.340 0.000 0.000 0.233 217 L C 0.514 177.388 176.870 0.007 0.000 1.156 217 L CA 0.322 55.205 54.840 0.073 0.000 0.866 217 L CB -0.460 41.698 42.059 0.166 0.000 0.980 217 L HN 0.233 nan 8.230 nan 0.000 0.448 218 E N 1.041 121.159 120.200 -0.136 0.000 2.383 218 E HA -0.003 4.347 4.350 0.000 0.000 0.257 218 E C -0.091 176.330 176.600 -0.297 0.000 1.079 218 E CA -0.237 55.915 56.400 -0.414 0.000 0.934 218 E CB 0.443 29.944 29.700 -0.332 0.000 0.978 218 E HN 0.054 nan 8.360 nan 0.000 0.462 219 T N 4.368 118.720 114.554 -0.337 0.000 2.932 219 T HA 0.102 4.452 4.350 0.000 0.000 0.312 219 T C 0.302 174.924 174.700 -0.129 0.000 1.071 219 T CA -0.069 61.945 62.100 -0.143 0.000 1.128 219 T CB 0.343 69.177 68.868 -0.055 0.000 0.984 219 T HN 0.402 nan 8.240 nan 0.000 0.549 220 L N 2.464 123.664 121.223 -0.037 0.000 2.357 220 L HA 0.429 4.769 4.340 0.000 0.000 0.273 220 L C -0.240 176.714 176.870 0.139 0.000 1.080 220 L CA -0.890 53.950 54.840 -0.001 0.000 0.803 220 L CB 0.661 42.719 42.059 -0.003 0.000 1.174 220 L HN 0.558 nan 8.230 nan 0.000 0.443 221 Y N 0.000 120.252 120.300 -0.080 0.000 2.660 221 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 221 Y CA 0.000 58.059 58.100 -0.069 0.000 1.940 221 Y CB 0.000 38.411 38.460 -0.082 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758