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 2yz7_1_F DATA FIRST_RESID 1 DATA SEQUENCE MLKGKKAVVT GSTSGIGLAM ATELAKAGAD VVINGFGQPE DIERERSTLE DATA SEQUENCE SKFGVKAYYL NADLSDAQAT RDFIAKAAEA LGGLDILVNN AGIQHTAPIE DATA SEQUENCE EFPVDKWNAI IALNLSAVFH GTAAALPIMQ KQGWGRIINI ASAHGLVASV DATA SEQUENCE NKSAYVAAKH GVVGLTKVTA LENAGKGITC NAICPGWVRT PLVEKQIEAI DATA SEQUENCE SQQKGIDIEA AARELLAEKQ PSLQFVTPEQ LGGAAVFLSS AAADQMTGTT DATA SEQUENCE LSLDGGWTAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 L N 1.252 122.458 121.223 -0.029 0.000 3.083 2 L HA 0.336 4.676 4.340 0.000 0.000 0.286 2 L C -0.265 176.574 176.870 -0.051 0.000 1.307 2 L CA -0.243 54.572 54.840 -0.042 0.000 0.897 2 L CB 0.431 42.475 42.059 -0.025 0.000 1.306 2 L HN 0.365 nan 8.230 nan 0.000 0.569 3 K N 0.754 121.123 120.400 -0.051 0.000 2.489 3 K HA 0.167 4.487 4.320 0.000 0.000 0.278 3 K C 1.242 177.804 176.600 -0.064 0.000 1.000 3 K CA 1.100 57.360 56.287 -0.046 0.000 1.012 3 K CB 0.942 33.417 32.500 -0.041 0.000 0.903 3 K HN 0.473 nan 8.250 nan 0.000 0.485 4 G N 3.022 111.795 108.800 -0.046 0.000 2.708 4 G HA2 -0.286 3.674 3.960 0.000 0.000 0.229 4 G HA3 -0.286 3.674 3.960 0.000 0.000 0.229 4 G C -0.050 174.817 174.900 -0.054 0.000 1.236 4 G CA 0.028 45.097 45.100 -0.051 0.000 0.749 4 G HN 0.523 nan 8.290 nan 0.000 0.515 5 K N 1.577 121.929 120.400 -0.081 0.000 2.591 5 K HA 0.185 4.505 4.320 0.000 0.000 0.280 5 K C 0.373 176.964 176.600 -0.015 0.000 0.964 5 K CA 0.855 57.100 56.287 -0.070 0.000 1.014 5 K CB 0.192 32.654 32.500 -0.063 0.000 0.877 5 K HN 0.653 nan 8.250 nan 0.000 0.502 6 K N 1.019 121.424 120.400 0.009 0.000 2.450 6 K HA 0.534 4.854 4.320 0.000 0.000 0.257 6 K C -0.676 175.954 176.600 0.050 0.000 0.953 6 K CA -0.582 55.728 56.287 0.038 0.000 0.844 6 K CB 2.025 34.548 32.500 0.039 0.000 1.103 6 K HN 0.624 nan 8.250 nan 0.000 0.429 7 A N 2.294 125.149 122.820 0.057 0.000 2.330 7 A HA 0.816 5.136 4.320 0.000 0.000 0.329 7 A C -0.842 176.788 177.584 0.077 0.000 1.135 7 A CA -0.725 51.350 52.037 0.063 0.000 0.817 7 A CB 1.275 20.307 19.000 0.054 0.000 1.269 7 A HN 0.397 nan 8.150 nan 0.000 0.469 8 V N 0.872 120.836 119.914 0.083 0.000 2.686 8 V HA 0.545 4.665 4.120 0.000 0.000 0.306 8 V C -0.944 175.235 176.094 0.143 0.000 1.065 8 V CA -0.472 61.899 62.300 0.118 0.000 0.894 8 V CB 1.736 33.608 31.823 0.083 0.000 1.004 8 V HN 0.702 nan 8.190 nan 0.000 0.424 9 V N 3.129 123.145 119.914 0.171 0.000 2.525 9 V HA 0.506 4.626 4.120 0.000 0.000 0.299 9 V C 0.314 176.504 176.094 0.160 0.000 1.034 9 V CA -0.551 61.833 62.300 0.140 0.000 0.863 9 V CB 2.301 34.186 31.823 0.103 0.000 0.999 9 V HN 1.029 nan 8.190 nan 0.000 0.423 10 T N 0.566 115.190 114.554 0.117 0.000 2.899 10 T HA 0.519 4.869 4.350 0.000 0.000 0.295 10 T C 1.116 175.833 174.700 0.028 0.000 1.033 10 T CA 0.369 62.487 62.100 0.030 0.000 1.084 10 T CB 1.317 70.155 68.868 -0.050 0.000 0.979 10 T HN 2.031 nan 8.240 nan 0.000 0.532 11 G N 1.483 110.290 108.800 0.012 0.000 2.341 11 G HA2 -0.261 3.699 3.960 0.000 0.000 0.292 11 G HA3 -0.261 3.699 3.960 0.000 0.000 0.292 11 G C 0.437 175.379 174.900 0.069 0.000 1.021 11 G CA 0.310 45.431 45.100 0.036 0.000 0.905 11 G HN 1.637 nan 8.290 nan 0.000 0.508 12 S N -1.321 114.442 115.700 0.106 0.000 2.561 12 S HA 0.296 4.766 4.470 0.000 0.000 0.245 12 S C 1.678 176.353 174.600 0.124 0.000 1.001 12 S CA 0.772 59.038 58.200 0.110 0.000 1.002 12 S CB 0.401 63.673 63.200 0.121 0.000 0.805 12 S HN 1.005 nan 8.310 nan 0.000 0.458 13 T N -0.732 113.900 114.554 0.129 0.000 3.113 13 T HA 0.274 4.624 4.350 0.000 0.000 0.256 13 T C 0.673 175.411 174.700 0.064 0.000 1.131 13 T CA 0.440 62.602 62.100 0.104 0.000 1.074 13 T CB -0.531 68.400 68.868 0.106 0.000 0.944 13 T HN 0.831 nan 8.240 nan 0.000 0.516 14 S N -1.647 114.091 115.700 0.064 0.000 2.680 14 S HA 0.563 5.033 4.470 0.000 0.000 0.284 14 S C 0.023 174.651 174.600 0.047 0.000 1.055 14 S CA -0.442 57.787 58.200 0.049 0.000 0.849 14 S CB 0.932 64.154 63.200 0.037 0.000 1.068 14 S HN 1.610 nan 8.310 nan 0.000 0.453 15 G N 1.496 110.321 108.800 0.042 0.000 2.568 15 G HA2 -0.127 3.833 3.960 0.000 0.000 0.222 15 G HA3 -0.127 3.833 3.960 0.000 0.000 0.222 15 G C 0.484 175.412 174.900 0.046 0.000 1.321 15 G CA -0.129 44.995 45.100 0.040 0.000 0.893 15 G HN 1.480 nan 8.290 nan 0.000 0.569 16 I N 1.744 122.342 120.570 0.047 0.000 2.300 16 I HA -0.177 3.993 4.170 0.000 0.000 0.252 16 I C 2.943 179.090 176.117 0.050 0.000 1.119 16 I CA 2.257 63.588 61.300 0.051 0.000 1.384 16 I CB -0.590 37.443 38.000 0.055 0.000 1.062 16 I HN 0.717 nan 8.210 nan 0.000 0.426 17 G N 0.823 109.654 108.800 0.051 0.000 2.414 17 G HA2 -0.253 3.707 3.960 0.000 0.000 0.215 17 G HA3 -0.253 3.707 3.960 0.000 0.000 0.215 17 G C 1.588 176.525 174.900 0.063 0.000 1.188 17 G CA 0.594 45.728 45.100 0.057 0.000 0.783 17 G HN 0.285 nan 8.290 nan 0.000 0.537 18 L N 1.551 122.813 121.223 0.065 0.000 2.079 18 L HA 0.065 4.405 4.340 0.000 0.000 0.210 18 L C 2.954 179.862 176.870 0.063 0.000 1.081 18 L CA 2.186 57.069 54.840 0.071 0.000 0.752 18 L CB -0.657 41.444 42.059 0.069 0.000 0.896 18 L HN 0.240 nan 8.230 nan 0.000 0.433 19 A N -0.974 121.879 122.820 0.054 0.000 1.969 19 A HA -0.183 4.137 4.320 0.000 0.000 0.218 19 A C 2.261 179.861 177.584 0.027 0.000 1.169 19 A CA 1.910 53.974 52.037 0.045 0.000 0.635 19 A CB -0.485 18.542 19.000 0.046 0.000 0.810 19 A HN 0.545 nan 8.150 nan 0.000 0.445 20 M N -0.777 118.841 119.600 0.032 0.000 2.156 20 M HA -0.077 4.403 4.480 0.000 0.000 0.264 20 M C 2.559 178.863 176.300 0.006 0.000 1.067 20 M CA 1.229 56.542 55.300 0.022 0.000 1.131 20 M CB -0.373 32.248 32.600 0.035 0.000 1.368 20 M HN 0.469 nan 8.290 nan 0.000 0.416 21 A N 0.135 122.969 122.820 0.024 0.000 1.908 21 A HA -0.163 4.157 4.320 0.000 0.000 0.218 21 A C 2.165 179.724 177.584 -0.042 0.000 1.181 21 A CA 2.307 54.356 52.037 0.021 0.000 0.627 21 A CB -1.183 17.855 19.000 0.064 0.000 0.818 21 A HN 0.455 nan 8.150 nan 0.000 0.445 22 T N 0.026 114.553 114.554 -0.044 0.000 2.652 22 T HA -0.135 4.215 4.350 0.000 0.000 0.267 22 T C 1.853 176.336 174.700 -0.361 0.000 1.039 22 T CA 1.558 63.563 62.100 -0.159 0.000 1.153 22 T CB -0.274 68.592 68.868 -0.004 0.000 0.863 22 T HN 0.483 nan 8.240 nan 0.000 0.428 23 E N 1.219 121.308 120.200 -0.184 0.000 2.077 23 E HA -0.023 4.327 4.350 0.000 0.000 0.193 23 E C 2.328 178.821 176.600 -0.178 0.000 0.989 23 E CA 0.784 57.084 56.400 -0.167 0.000 0.800 23 E CB -0.578 29.085 29.700 -0.062 0.000 0.746 23 E HN 0.473 nan 8.360 nan 0.000 0.452 24 L N 0.245 121.393 121.223 -0.126 0.000 2.191 24 L HA -0.109 4.231 4.340 0.000 0.000 0.212 24 L C 2.368 179.153 176.870 -0.142 0.000 1.103 24 L CA 1.008 55.794 54.840 -0.090 0.000 0.769 24 L CB -0.411 41.628 42.059 -0.034 0.000 0.908 24 L HN 0.050 nan 8.230 nan 0.000 0.438 25 A N -0.166 122.501 122.820 -0.254 0.000 1.975 25 A HA -0.157 4.163 4.320 0.000 0.000 0.215 25 A C 2.380 179.684 177.584 -0.466 0.000 1.170 25 A CA 1.165 53.020 52.037 -0.303 0.000 0.656 25 A CB -0.207 18.615 19.000 -0.297 0.000 0.821 25 A HN 0.288 nan 8.150 nan 0.000 0.449 26 K N -0.001 119.985 120.400 -0.689 0.000 2.103 26 K HA 0.045 4.365 4.320 0.000 0.000 0.204 26 K C 1.726 178.229 176.600 -0.161 0.000 1.052 26 K CA 1.032 57.024 56.287 -0.492 0.000 0.945 26 K CB -0.250 31.992 32.500 -0.430 0.000 0.722 26 K HN 0.315 nan 8.250 nan 0.000 0.443 27 A N 0.452 123.190 122.820 -0.136 0.000 2.255 27 A HA 0.173 4.493 4.320 0.000 0.000 0.206 27 A C 0.926 178.482 177.584 -0.046 0.000 1.193 27 A CA 0.746 52.748 52.037 -0.059 0.000 0.794 27 A CB -0.637 18.338 19.000 -0.041 0.000 0.794 27 A HN 0.550 nan 8.150 nan 0.000 0.481 28 G N -1.902 106.863 108.800 -0.059 0.000 2.303 28 G HA2 0.227 4.187 3.960 0.000 0.000 0.260 28 G HA3 0.227 4.187 3.960 0.000 0.000 0.260 28 G C 0.028 174.914 174.900 -0.023 0.000 1.106 28 G CA 0.238 45.325 45.100 -0.022 0.000 0.900 28 G HN 1.641 nan 8.290 nan 0.000 0.495 29 A N -0.107 122.693 122.820 -0.034 0.000 2.374 29 A HA 0.761 5.081 4.320 0.000 0.000 0.317 29 A C -0.118 177.462 177.584 -0.007 0.000 1.094 29 A CA -0.629 51.397 52.037 -0.018 0.000 0.765 29 A CB 1.197 20.187 19.000 -0.016 0.000 1.268 29 A HN 0.207 nan 8.150 nan 0.000 0.438 30 D N 1.113 121.518 120.400 0.008 0.000 2.389 30 D HA 0.393 5.033 4.640 0.000 0.000 0.247 30 D C 0.154 176.477 176.300 0.037 0.000 1.128 30 D CA 0.501 54.508 54.000 0.011 0.000 0.884 30 D CB 1.376 42.210 40.800 0.058 0.000 1.194 30 D HN 0.640 nan 8.370 nan 0.000 0.441 31 V N -0.955 118.969 119.914 0.018 0.000 2.925 31 V HA 0.639 4.759 4.120 0.000 0.000 0.311 31 V C -0.431 175.742 176.094 0.131 0.000 1.104 31 V CA -0.969 61.375 62.300 0.072 0.000 0.954 31 V CB 1.984 33.839 31.823 0.054 0.000 1.022 31 V HN 0.195 nan 8.190 nan 0.000 0.427 32 V N 4.648 124.672 119.914 0.183 0.000 2.398 32 V HA 0.555 4.675 4.120 0.000 0.000 0.286 32 V C -0.103 176.132 176.094 0.235 0.000 1.026 32 V CA -0.307 62.136 62.300 0.239 0.000 0.868 32 V CB 1.233 33.162 31.823 0.177 0.000 0.982 32 V HN 0.781 nan 8.190 nan 0.000 0.443 33 I N 4.532 125.266 120.570 0.274 0.000 2.918 33 I HA 0.533 4.703 4.170 0.000 0.000 0.316 33 I C 0.207 176.534 176.117 0.351 0.000 1.001 33 I CA 0.020 61.501 61.300 0.302 0.000 1.142 33 I CB 1.483 39.675 38.000 0.320 0.000 1.356 33 I HN 0.806 nan 8.210 nan 0.000 0.524 34 N N 1.782 120.677 118.700 0.325 0.000 2.504 34 N HA 0.599 5.339 4.740 0.000 0.000 0.268 34 N C -1.285 174.398 175.510 0.289 0.000 1.184 34 N CA -0.162 53.030 53.050 0.236 0.000 0.875 34 N CB 2.283 40.773 38.487 0.004 0.000 1.630 34 N HN 0.818 nan 8.380 nan 0.000 0.486 35 G N 1.836 110.866 108.800 0.384 0.000 2.397 35 G HA2 0.114 4.075 3.960 0.000 0.000 0.453 35 G HA3 0.114 4.075 3.960 0.000 0.000 0.453 35 G C -1.188 174.020 174.900 0.514 0.000 1.579 35 G CA -0.997 44.335 45.100 0.386 0.000 0.906 35 G HN 0.416 nan 8.290 nan 0.000 0.675 36 F N 0.963 120.971 119.950 0.097 0.000 2.563 36 F HA 0.462 4.989 4.527 0.000 0.000 0.363 36 F C 1.475 177.301 175.800 0.043 0.000 1.123 36 F CA 1.162 59.210 58.000 0.079 0.000 1.307 36 F CB 1.267 40.294 39.000 0.046 0.000 1.115 36 F HN 0.997 nan 8.300 nan 0.000 0.592 37 G N 2.139 111.047 108.800 0.180 0.000 2.315 37 G HA2 0.192 4.152 3.960 0.000 0.000 0.294 37 G HA3 0.192 4.152 3.960 0.000 0.000 0.294 37 G C -2.118 172.787 174.900 0.009 0.000 1.300 37 G CA -1.134 44.011 45.100 0.076 0.000 0.843 37 G HN 0.476 nan 8.290 nan 0.000 0.527 38 Q N 0.916 120.709 119.800 -0.012 0.000 2.293 38 Q HA 0.295 4.635 4.340 0.000 0.000 0.251 38 Q C -1.355 174.603 176.000 -0.070 0.000 0.930 38 Q CA -1.589 54.198 55.803 -0.028 0.000 0.893 38 Q CB 2.252 30.980 28.738 -0.016 0.000 1.215 38 Q HN 0.338 nan 8.270 nan 0.000 0.425 39 P HA -0.225 nan 4.420 nan 0.000 0.215 39 P C 0.260 177.511 177.300 -0.082 0.000 1.153 39 P CA 1.483 64.529 63.100 -0.090 0.000 0.853 39 P CB 0.390 32.064 31.700 -0.042 0.000 0.788 40 E N -0.163 120.007 120.200 -0.050 0.000 2.118 40 E HA -0.163 4.187 4.350 0.000 0.000 0.195 40 E C 1.935 178.508 176.600 -0.046 0.000 0.992 40 E CA 1.325 57.702 56.400 -0.039 0.000 0.804 40 E CB -0.492 29.193 29.700 -0.024 0.000 0.741 40 E HN 0.329 nan 8.360 nan 0.000 0.458 41 D N 0.090 120.459 120.400 -0.052 0.000 2.123 41 D HA -0.075 4.565 4.640 0.000 0.000 0.200 41 D C 2.010 178.267 176.300 -0.071 0.000 0.976 41 D CA 0.814 54.786 54.000 -0.047 0.000 0.831 41 D CB -0.049 40.729 40.800 -0.036 0.000 0.974 41 D HN 0.215 nan 8.370 nan 0.000 0.469 42 I N 1.098 121.590 120.570 -0.131 0.000 2.315 42 I HA -0.180 3.990 4.170 0.000 0.000 0.248 42 I C 2.374 178.401 176.117 -0.150 0.000 1.117 42 I CA 0.857 62.028 61.300 -0.216 0.000 1.404 42 I CB -0.053 37.647 38.000 -0.501 0.000 1.071 42 I HN -0.139 nan 8.210 nan 0.000 0.419 43 E N 0.885 121.021 120.200 -0.107 0.000 2.152 43 E HA -0.168 4.182 4.350 0.000 0.000 0.192 43 E C 2.167 178.749 176.600 -0.030 0.000 0.983 43 E CA 0.729 57.099 56.400 -0.050 0.000 0.818 43 E CB -0.083 29.597 29.700 -0.033 0.000 0.758 43 E HN 0.383 nan 8.360 nan 0.000 0.467 44 R N 0.626 121.106 120.500 -0.034 0.000 2.066 44 R HA -0.136 4.204 4.340 0.000 0.000 0.232 44 R C 1.933 178.224 176.300 -0.014 0.000 1.131 44 R CA 1.448 57.534 56.100 -0.023 0.000 0.955 44 R CB 0.039 30.326 30.300 -0.022 0.000 0.851 44 R HN -0.088 nan 8.270 nan 0.000 0.432 45 E N 0.407 120.600 120.200 -0.013 0.000 2.047 45 E HA -0.146 4.204 4.350 0.000 0.000 0.191 45 E C 2.008 178.626 176.600 0.031 0.000 0.987 45 E CA 1.198 57.606 56.400 0.012 0.000 0.799 45 E CB -0.121 29.586 29.700 0.011 0.000 0.752 45 E HN 0.207 nan 8.360 nan 0.000 0.449 46 R N -0.221 120.292 120.500 0.022 0.000 2.073 46 R HA -0.118 4.222 4.340 0.000 0.000 0.234 46 R C 2.430 178.745 176.300 0.024 0.000 1.134 46 R CA 1.704 57.832 56.100 0.047 0.000 0.952 46 R CB -0.592 29.747 30.300 0.065 0.000 0.850 46 R HN 0.155 nan 8.270 nan 0.000 0.433 47 S N -0.596 115.106 115.700 0.004 0.000 2.400 47 S HA -0.155 4.315 4.470 0.000 0.000 0.232 47 S C 1.924 176.504 174.600 -0.034 0.000 1.025 47 S CA 1.971 60.162 58.200 -0.015 0.000 0.993 47 S CB -0.420 62.769 63.200 -0.018 0.000 0.808 47 S HN 0.574 nan 8.310 nan 0.000 0.478 48 T N 1.342 115.878 114.554 -0.030 0.000 2.746 48 T HA 0.001 4.351 4.350 0.000 0.000 0.267 48 T C 1.695 176.329 174.700 -0.111 0.000 1.039 48 T CA 1.450 63.505 62.100 -0.075 0.000 1.142 48 T CB -0.444 68.398 68.868 -0.044 0.000 0.866 48 T HN 0.412 nan 8.240 nan 0.000 0.444 49 L N 0.536 121.788 121.223 0.048 0.000 1.955 49 L HA -0.110 4.230 4.340 0.000 0.000 0.213 49 L C 2.781 179.727 176.870 0.127 0.000 1.072 49 L CA 2.264 57.258 54.840 0.257 0.000 0.755 49 L CB -0.769 41.431 42.059 0.235 0.000 0.888 49 L HN 0.377 nan 8.230 nan 0.000 0.432 50 E N 0.134 120.356 120.200 0.036 0.000 2.065 50 E HA -0.299 4.051 4.350 0.000 0.000 0.201 50 E C 2.228 178.798 176.600 -0.050 0.000 1.016 50 E CA 2.212 58.603 56.400 -0.014 0.000 0.818 50 E CB -0.018 29.652 29.700 -0.049 0.000 0.749 50 E HN 0.553 nan 8.360 nan 0.000 0.453 51 S N -0.135 115.510 115.700 -0.092 0.000 2.414 51 S HA -0.119 4.351 4.470 0.000 0.000 0.227 51 S C 1.896 176.377 174.600 -0.199 0.000 1.022 51 S CA 1.199 59.330 58.200 -0.115 0.000 0.958 51 S CB -0.046 63.096 63.200 -0.097 0.000 0.797 51 S HN 0.168 nan 8.310 nan 0.000 0.493 52 K N -0.244 119.925 120.400 -0.385 0.000 2.361 52 K HA 0.206 4.526 4.320 0.000 0.000 0.196 52 K C 0.352 176.511 176.600 -0.735 0.000 1.039 52 K CA 0.643 56.539 56.287 -0.652 0.000 1.001 52 K CB -0.029 31.867 32.500 -1.007 0.000 0.795 52 K HN 0.434 nan 8.250 nan 0.000 0.495 53 F N -0.898 119.044 119.950 -0.014 0.000 2.728 53 F HA 0.375 4.902 4.527 0.000 0.000 0.314 53 F C 1.264 177.053 175.800 -0.018 0.000 1.094 53 F CA -0.149 57.843 58.000 -0.013 0.000 1.217 53 F CB 0.893 39.886 39.000 -0.011 0.000 1.056 53 F HN 0.121 nan 8.300 nan 0.000 0.577 54 G N 1.319 110.167 108.800 0.080 0.000 2.175 54 G HA2 -0.251 3.709 3.960 0.000 0.000 0.265 54 G HA3 -0.251 3.709 3.960 0.000 0.000 0.265 54 G C 0.296 175.223 174.900 0.045 0.000 0.979 54 G CA 0.459 45.586 45.100 0.044 0.000 0.663 54 G HN 0.561 nan 8.290 nan 0.000 0.533 55 V N -3.470 116.486 119.914 0.071 0.000 3.096 55 V HA 0.832 4.952 4.120 0.000 0.000 0.319 55 V C 0.309 176.383 176.094 -0.033 0.000 1.082 55 V CA -1.429 60.888 62.300 0.028 0.000 1.022 55 V CB 1.551 33.401 31.823 0.045 0.000 1.103 55 V HN 0.210 nan 8.190 nan 0.000 0.455 56 K N 2.004 122.342 120.400 -0.104 0.000 2.211 56 K HA 0.740 5.060 4.320 0.000 0.000 0.275 56 K C -0.331 175.966 176.600 -0.505 0.000 1.024 56 K CA -0.144 55.975 56.287 -0.280 0.000 0.887 56 K CB 1.688 34.030 32.500 -0.264 0.000 1.084 56 K HN 1.032 nan 8.250 nan 0.000 0.463 57 A N 3.581 126.100 122.820 -0.501 0.000 2.340 57 A HA 0.725 5.045 4.320 0.000 0.000 0.331 57 A C -1.343 175.925 177.584 -0.527 0.000 1.140 57 A CA -0.583 51.214 52.037 -0.399 0.000 0.801 57 A CB 0.495 19.436 19.000 -0.097 0.000 1.234 57 A HN 0.679 nan 8.150 nan 0.000 0.469 58 Y N -0.729 119.632 120.300 0.102 0.000 2.588 58 Y HA 0.566 5.116 4.550 0.000 0.000 0.343 58 Y C -0.872 175.136 175.900 0.181 0.000 1.065 58 Y CA -0.788 57.378 58.100 0.111 0.000 1.038 58 Y CB 1.779 40.273 38.460 0.057 0.000 1.297 58 Y HN 0.724 nan 8.280 nan 0.000 0.467 59 Y N 1.987 122.428 120.300 0.235 0.000 2.446 59 Y HA 0.817 5.367 4.550 0.000 0.000 0.345 59 Y C -1.909 174.092 175.900 0.169 0.000 0.984 59 Y CA -1.836 56.370 58.100 0.177 0.000 1.058 59 Y CB 1.346 39.880 38.460 0.123 0.000 1.220 59 Y HN 0.579 nan 8.280 nan 0.000 0.455 60 L N 5.902 126.651 121.223 -0.790 0.000 2.541 60 L HA 0.292 4.632 4.340 0.000 0.000 0.266 60 L C -1.020 175.472 176.870 -0.630 0.000 0.966 60 L CA -0.728 53.789 54.840 -0.539 0.000 0.871 60 L CB 1.824 43.863 42.059 -0.033 0.000 1.232 60 L HN 0.683 nan 8.230 nan 0.000 0.408 61 N N 2.567 120.873 118.700 -0.657 0.000 2.513 61 N HA 0.643 5.383 4.740 0.000 0.000 0.268 61 N C -0.675 174.756 175.510 -0.131 0.000 1.180 61 N CA 0.148 53.027 53.050 -0.285 0.000 0.948 61 N CB 1.203 39.610 38.487 -0.133 0.000 1.083 61 N HN 0.709 nan 8.380 nan 0.000 0.455 62 A N 2.648 125.403 122.820 -0.108 0.000 2.513 62 A HA 0.174 4.494 4.320 0.000 0.000 0.285 62 A C -1.352 176.262 177.584 0.050 0.000 1.047 62 A CA -0.817 51.162 52.037 -0.096 0.000 0.864 62 A CB 0.559 19.364 19.000 -0.326 0.000 1.373 62 A HN 0.687 nan 8.150 nan 0.000 0.403 63 D N 3.101 123.598 120.400 0.162 0.000 2.346 63 D HA 0.144 4.784 4.640 0.000 0.000 0.267 63 D C 1.228 177.587 176.300 0.097 0.000 1.320 63 D CA 0.055 54.254 54.000 0.331 0.000 0.951 63 D CB 0.238 41.216 40.800 0.297 0.000 1.079 63 D HN 0.506 nan 8.370 nan 0.000 0.509 64 L N 2.636 123.870 121.223 0.018 0.000 2.081 64 L HA -0.231 4.109 4.340 0.000 0.000 0.212 64 L C 2.234 179.108 176.870 0.007 0.000 1.080 64 L CA 1.404 56.224 54.840 -0.033 0.000 0.754 64 L CB -0.537 41.480 42.059 -0.070 0.000 0.893 64 L HN 0.419 nan 8.230 nan 0.000 0.433 65 S N -2.111 113.594 115.700 0.009 0.000 2.660 65 S HA -0.083 4.387 4.470 0.000 0.000 0.228 65 S C 0.636 175.256 174.600 0.034 0.000 0.966 65 S CA -0.014 58.201 58.200 0.026 0.000 0.940 65 S CB -0.411 62.797 63.200 0.013 0.000 0.773 65 S HN 0.313 nan 8.310 nan 0.000 0.535 66 D N 1.146 121.559 120.400 0.023 0.000 2.473 66 D HA 0.569 5.209 4.640 0.000 0.000 0.226 66 D C 1.194 177.451 176.300 -0.071 0.000 1.089 66 D CA 0.044 54.042 54.000 -0.004 0.000 0.883 66 D CB 1.293 42.103 40.800 0.016 0.000 1.029 66 D HN 0.161 nan 8.370 nan 0.000 0.517 67 A N 3.904 126.630 122.820 -0.156 0.000 1.870 67 A HA -0.309 4.011 4.320 0.000 0.000 0.219 67 A C 1.904 179.270 177.584 -0.365 0.000 1.224 67 A CA 1.858 53.587 52.037 -0.513 0.000 0.650 67 A CB -0.506 18.136 19.000 -0.597 0.000 0.836 67 A HN 0.557 nan 8.150 nan 0.000 0.454 68 Q N -0.765 118.918 119.800 -0.195 0.000 2.224 68 Q HA 0.069 4.409 4.340 0.000 0.000 0.203 68 Q C 1.969 177.938 176.000 -0.051 0.000 0.970 68 Q CA 1.796 57.535 55.803 -0.106 0.000 0.865 68 Q CB -0.587 28.115 28.738 -0.060 0.000 0.922 68 Q HN 0.624 nan 8.270 nan 0.000 0.445 69 A N -0.881 121.918 122.820 -0.035 0.000 1.930 69 A HA -0.089 4.231 4.320 0.000 0.000 0.215 69 A C 2.215 179.831 177.584 0.054 0.000 1.176 69 A CA 1.766 53.808 52.037 0.009 0.000 0.632 69 A CB -0.897 18.110 19.000 0.012 0.000 0.819 69 A HN 0.517 nan 8.150 nan 0.000 0.445 70 T N -1.956 112.618 114.554 0.034 0.000 3.023 70 T HA -0.029 4.321 4.350 0.000 0.000 0.266 70 T C 1.902 176.712 174.700 0.183 0.000 1.093 70 T CA 1.073 63.236 62.100 0.105 0.000 1.129 70 T CB -0.261 68.629 68.868 0.036 0.000 0.899 70 T HN 0.494 nan 8.240 nan 0.000 0.491 71 R N 0.830 121.368 120.500 0.064 0.000 2.073 71 R HA 0.035 4.376 4.340 0.000 0.000 0.229 71 R C 2.184 178.507 176.300 0.038 0.000 1.120 71 R CA 1.592 57.714 56.100 0.037 0.000 0.967 71 R CB -0.220 30.067 30.300 -0.022 0.000 0.862 71 R HN 0.381 nan 8.270 nan 0.000 0.436 72 D N 0.319 120.742 120.400 0.038 0.000 2.218 72 D HA -0.167 4.473 4.640 0.000 0.000 0.204 72 D C 1.475 177.793 176.300 0.030 0.000 0.976 72 D CA 0.829 54.839 54.000 0.018 0.000 0.853 72 D CB -0.171 40.639 40.800 0.015 0.000 0.939 72 D HN 0.100 nan 8.370 nan 0.000 0.481 73 F N 2.330 122.253 119.950 -0.046 0.000 2.051 73 F HA -0.212 4.315 4.527 0.000 0.000 0.296 73 F C 1.986 177.759 175.800 -0.044 0.000 1.122 73 F CA 1.298 59.269 58.000 -0.048 0.000 1.201 73 F CB -0.540 38.441 39.000 -0.033 0.000 0.978 73 F HN -0.055 nan 8.300 nan 0.000 0.472 74 I N 0.605 120.996 120.570 -0.298 0.000 2.530 74 I HA -0.038 4.132 4.170 0.000 0.000 0.257 74 I C 2.165 178.108 176.117 -0.290 0.000 1.179 74 I CA 1.312 62.381 61.300 -0.385 0.000 1.440 74 I CB -1.996 35.950 38.000 -0.091 0.000 1.087 74 I HN 0.160 nan 8.210 nan 0.000 0.440 75 A N 0.956 123.657 122.820 -0.198 0.000 1.855 75 A HA -0.069 4.251 4.320 0.000 0.000 0.213 75 A C 2.276 179.750 177.584 -0.184 0.000 1.195 75 A CA 1.424 53.372 52.037 -0.148 0.000 0.610 75 A CB -0.601 18.344 19.000 -0.091 0.000 0.837 75 A HN 0.328 nan 8.150 nan 0.000 0.444 76 K N 0.131 120.408 120.400 -0.205 0.000 2.103 76 K HA -0.022 4.298 4.320 0.000 0.000 0.207 76 K C 2.048 178.484 176.600 -0.273 0.000 1.048 76 K CA 1.420 57.585 56.287 -0.204 0.000 0.930 76 K CB -0.385 32.016 32.500 -0.165 0.000 0.716 76 K HN 0.444 nan 8.250 nan 0.000 0.444 77 A N 0.356 122.936 122.820 -0.400 0.000 1.897 77 A HA 0.020 4.340 4.320 0.000 0.000 0.215 77 A C 2.303 179.734 177.584 -0.256 0.000 1.181 77 A CA 1.556 53.367 52.037 -0.377 0.000 0.620 77 A CB -0.841 17.814 19.000 -0.574 0.000 0.821 77 A HN 0.292 nan 8.150 nan 0.000 0.443 78 A N -0.072 122.610 122.820 -0.230 0.000 1.948 78 A HA -0.236 4.084 4.320 0.000 0.000 0.220 78 A C 2.024 179.526 177.584 -0.138 0.000 1.177 78 A CA 1.999 53.947 52.037 -0.147 0.000 0.636 78 A CB -0.518 18.409 19.000 -0.122 0.000 0.815 78 A HN 0.714 nan 8.150 nan 0.000 0.449 79 E N -0.305 119.797 120.200 -0.164 0.000 2.016 79 E HA -0.056 4.294 4.350 0.000 0.000 0.190 79 E C 2.234 178.706 176.600 -0.213 0.000 0.985 79 E CA 0.966 57.272 56.400 -0.156 0.000 0.802 79 E CB -0.335 29.277 29.700 -0.146 0.000 0.762 79 E HN 0.469 nan 8.360 nan 0.000 0.448 80 A N 1.197 123.832 122.820 -0.308 0.000 1.927 80 A HA -0.216 4.104 4.320 0.000 0.000 0.220 80 A C 2.239 179.457 177.584 -0.610 0.000 1.185 80 A CA 1.700 53.400 52.037 -0.560 0.000 0.639 80 A CB -0.794 17.789 19.000 -0.695 0.000 0.820 80 A HN 0.369 nan 8.150 nan 0.000 0.451 81 L N -2.069 118.976 121.223 -0.296 0.000 2.179 81 L HA 0.168 4.508 4.340 0.000 0.000 0.208 81 L C 1.648 178.502 176.870 -0.026 0.000 1.096 81 L CA 0.680 55.498 54.840 -0.037 0.000 0.779 81 L CB -0.381 41.700 42.059 0.037 0.000 0.922 81 L HN 0.650 nan 8.230 nan 0.000 0.443 82 G N -0.026 108.731 108.800 -0.073 0.000 2.270 82 G HA2 0.114 4.074 3.960 0.000 0.000 0.224 82 G HA3 0.114 4.074 3.960 0.000 0.000 0.224 82 G C 0.295 175.175 174.900 -0.032 0.000 1.079 82 G CA -0.081 44.990 45.100 -0.048 0.000 0.807 82 G HN 0.811 nan 8.290 nan 0.000 0.492 83 G N -1.430 107.346 108.800 -0.040 0.000 2.351 83 G HA2 0.472 4.432 3.960 0.000 0.000 0.353 83 G HA3 0.472 4.432 3.960 0.000 0.000 0.353 83 G C -1.186 173.702 174.900 -0.021 0.000 1.358 83 G CA -0.268 44.817 45.100 -0.025 0.000 0.995 83 G HN 1.407 nan 8.290 nan 0.000 0.611 84 L N 0.986 122.207 121.223 -0.003 0.000 2.573 84 L HA 0.416 4.756 4.340 0.000 0.000 0.260 84 L C -0.229 176.673 176.870 0.052 0.000 0.997 84 L CA -0.780 54.065 54.840 0.008 0.000 0.890 84 L CB 1.295 43.342 42.059 -0.019 0.000 1.179 84 L HN 0.634 nan 8.230 nan 0.000 0.439 85 D N 3.567 124.012 120.400 0.076 0.000 2.201 85 D HA 0.264 4.904 4.640 0.000 0.000 0.209 85 D C 0.328 176.740 176.300 0.185 0.000 0.961 85 D CA 1.187 55.283 54.000 0.159 0.000 0.861 85 D CB 0.797 41.658 40.800 0.102 0.000 0.997 85 D HN 0.319 nan 8.370 nan 0.000 0.486 86 I N 1.226 121.867 120.570 0.118 0.000 2.478 86 I HA 0.242 4.412 4.170 0.000 0.000 0.287 86 I C -1.295 174.863 176.117 0.068 0.000 1.042 86 I CA -1.042 60.318 61.300 0.099 0.000 1.067 86 I CB 2.647 40.707 38.000 0.101 0.000 1.233 86 I HN -0.186 nan 8.210 nan 0.000 0.431 87 L N 8.412 129.668 121.223 0.055 0.000 2.341 87 L HA 0.701 5.042 4.340 0.000 0.000 0.278 87 L C -1.207 175.695 176.870 0.053 0.000 1.005 87 L CA -0.419 54.456 54.840 0.058 0.000 0.818 87 L CB 1.895 43.983 42.059 0.049 0.000 1.259 87 L HN 0.319 nan 8.230 nan 0.000 0.418 88 V N 4.627 124.581 119.914 0.068 0.000 2.349 88 V HA 0.416 4.536 4.120 0.000 0.000 0.284 88 V C -0.346 175.784 176.094 0.060 0.000 1.014 88 V CA -0.625 61.708 62.300 0.054 0.000 0.826 88 V CB 1.117 32.972 31.823 0.054 0.000 1.009 88 V HN 0.830 nan 8.190 nan 0.000 0.431 89 N N 4.040 122.765 118.700 0.042 0.000 2.401 89 N HA 0.321 5.061 4.740 0.000 0.000 0.255 89 N C -0.076 175.447 175.510 0.021 0.000 1.110 89 N CA -0.091 52.980 53.050 0.036 0.000 0.949 89 N CB 0.663 39.164 38.487 0.024 0.000 1.110 89 N HN 0.742 nan 8.380 nan 0.000 0.490 90 N N 1.343 120.056 118.700 0.022 0.000 3.184 90 N HA 0.757 5.497 4.740 0.000 0.000 0.353 90 N C -1.529 173.986 175.510 0.008 0.000 1.441 90 N CA -0.106 52.956 53.050 0.019 0.000 0.723 90 N CB 0.975 39.481 38.487 0.032 0.000 1.547 90 N HN 0.535 nan 8.380 nan 0.000 0.624 91 A N -1.239 121.589 122.820 0.014 0.000 2.244 91 A HA 0.324 4.644 4.320 0.000 0.000 0.605 91 A C -0.062 177.538 177.584 0.026 0.000 0.381 91 A CA 0.405 52.445 52.037 0.005 0.000 0.288 91 A CB -1.903 17.079 19.000 -0.029 0.000 3.501 91 A HN 1.047 nan 8.150 nan 0.000 0.485 92 G N 3.358 112.197 108.800 0.065 0.000 3.712 92 G HA2 0.648 4.608 3.960 0.000 0.000 0.327 92 G HA3 0.648 4.608 3.960 0.000 0.000 0.327 92 G C 0.100 175.103 174.900 0.172 0.000 1.566 92 G CA 0.120 45.312 45.100 0.153 0.000 0.953 92 G HN 2.031 nan 8.290 nan 0.000 0.488 93 I N -1.145 119.489 120.570 0.107 0.000 2.692 93 I HA 0.387 4.557 4.170 0.000 0.000 0.284 93 I C -0.648 175.532 176.117 0.105 0.000 1.159 93 I CA 0.087 61.430 61.300 0.072 0.000 1.423 93 I CB 0.804 38.828 38.000 0.041 0.000 1.380 93 I HN 0.201 nan 8.210 nan 0.000 0.580 94 Q N 4.000 123.809 119.800 0.014 0.000 2.387 94 Q HA 0.476 4.816 4.340 0.000 0.000 0.273 94 Q C -1.485 174.568 176.000 0.087 0.000 1.089 94 Q CA -0.683 55.094 55.803 -0.044 0.000 0.824 94 Q CB 2.743 31.323 28.738 -0.264 0.000 1.367 94 Q HN 0.922 nan 8.270 nan 0.000 0.443 95 H N -0.612 118.487 119.070 0.048 0.000 3.087 95 H HA 0.411 4.967 4.556 0.000 0.000 0.348 95 H C -1.553 173.840 175.328 0.108 0.000 1.092 95 H CA -0.145 55.922 56.048 0.032 0.000 1.285 95 H CB 1.357 31.107 29.762 -0.020 0.000 1.875 95 H HN 0.471 nan 8.280 nan 0.000 0.512 96 T N 3.058 117.332 114.554 -0.467 0.000 2.823 96 T HA 0.882 5.232 4.350 0.000 0.000 0.279 96 T C -0.836 173.748 174.700 -0.194 0.000 0.998 96 T CA -0.078 61.930 62.100 -0.152 0.000 0.994 96 T CB 1.366 70.166 68.868 -0.113 0.000 0.960 96 T HN 0.899 nan 8.240 nan 0.000 0.448 97 A N 3.485 126.371 122.820 0.109 0.000 2.602 97 A HA 0.611 4.931 4.320 0.000 0.000 0.301 97 A C -3.326 174.418 177.584 0.267 0.000 0.972 97 A CA -1.361 50.753 52.037 0.129 0.000 0.704 97 A CB 0.011 19.049 19.000 0.064 0.000 1.264 97 A HN 0.547 nan 8.150 nan 0.000 0.410 98 P HA 0.311 nan 4.420 nan 0.000 0.269 98 P C 1.000 178.435 177.300 0.225 0.000 1.217 98 P CA -0.234 62.961 63.100 0.158 0.000 0.783 98 P CB 0.405 32.163 31.700 0.096 0.000 0.898 99 I N 1.292 121.957 120.570 0.159 0.000 2.163 99 I HA -0.244 3.926 4.170 0.000 0.000 0.243 99 I C 2.159 178.348 176.117 0.120 0.000 1.085 99 I CA 1.540 62.920 61.300 0.133 0.000 1.347 99 I CB -0.595 37.420 38.000 0.025 0.000 1.044 99 I HN 0.515 nan 8.210 nan 0.000 0.408 100 E N 1.229 121.474 120.200 0.074 0.000 2.463 100 E HA -0.228 4.122 4.350 0.000 0.000 0.201 100 E C 1.158 177.800 176.600 0.069 0.000 1.045 100 E CA 1.207 57.637 56.400 0.049 0.000 0.872 100 E CB -0.280 29.438 29.700 0.029 0.000 0.797 100 E HN 0.625 nan 8.360 nan 0.000 0.538 101 E N -0.509 119.757 120.200 0.110 0.000 2.511 101 E HA 0.141 4.491 4.350 0.000 0.000 0.209 101 E C -0.593 176.080 176.600 0.121 0.000 0.986 101 E CA -0.522 55.935 56.400 0.094 0.000 0.974 101 E CB 0.224 29.971 29.700 0.078 0.000 1.030 101 E HN 0.080 nan 8.360 nan 0.000 0.490 102 F N 3.025 123.016 119.950 0.069 0.000 2.533 102 F HA 0.108 4.635 4.527 0.000 0.000 0.378 102 F C -2.005 173.823 175.800 0.047 0.000 1.070 102 F CA -2.222 55.839 58.000 0.102 0.000 1.172 102 F CB 0.502 39.584 39.000 0.136 0.000 1.085 102 F HN -0.146 nan 8.300 nan 0.000 0.552 103 P HA -0.073 nan 4.420 nan 0.000 0.263 103 P C 0.792 178.166 177.300 0.123 0.000 1.195 103 P CA 0.049 63.080 63.100 -0.114 0.000 0.762 103 P CB 0.645 32.135 31.700 -0.349 0.000 0.799 104 V N 0.683 120.672 119.914 0.125 0.000 2.407 104 V HA -0.249 3.871 4.120 0.000 0.000 0.248 104 V C 1.210 177.426 176.094 0.203 0.000 1.055 104 V CA 1.919 64.326 62.300 0.178 0.000 1.049 104 V CB -1.267 30.603 31.823 0.078 0.000 0.662 104 V HN 0.278 nan 8.190 nan 0.000 0.455 105 D N 0.250 120.709 120.400 0.099 0.000 2.117 105 D HA -0.110 4.530 4.640 0.000 0.000 0.197 105 D C 2.201 178.551 176.300 0.085 0.000 0.987 105 D CA 1.219 55.263 54.000 0.074 0.000 0.829 105 D CB -0.248 40.563 40.800 0.018 0.000 0.961 105 D HN 0.285 nan 8.370 nan 0.000 0.460 106 K N 0.254 120.677 120.400 0.038 0.000 2.026 106 K HA -0.129 4.191 4.320 0.000 0.000 0.208 106 K C 1.938 178.711 176.600 0.288 0.000 1.048 106 K CA 0.579 56.884 56.287 0.030 0.000 0.929 106 K CB -0.765 31.518 32.500 -0.360 0.000 0.713 106 K HN 0.386 nan 8.250 nan 0.000 0.439 107 W N 2.778 124.270 121.300 0.320 0.000 2.315 107 W HA -0.285 4.375 4.660 0.000 0.000 0.323 107 W C 1.386 177.962 176.519 0.097 0.000 1.233 107 W CA 1.745 59.222 57.345 0.220 0.000 1.267 107 W CB -0.566 28.968 29.460 0.122 0.000 1.160 107 W HN 0.148 nan 8.180 nan 0.000 0.474 108 N N 0.887 119.750 118.700 0.271 0.000 2.137 108 N HA -0.187 4.553 4.740 0.000 0.000 0.190 108 N C 1.849 177.361 175.510 0.003 0.000 1.017 108 N CA 2.407 55.529 53.050 0.120 0.000 0.859 108 N CB -1.022 37.561 38.487 0.159 0.000 1.002 108 N HN 0.264 nan 8.380 nan 0.000 0.428 109 A N 1.300 124.134 122.820 0.023 0.000 1.930 109 A HA -0.049 4.271 4.320 0.000 0.000 0.217 109 A C 2.175 179.738 177.584 -0.034 0.000 1.175 109 A CA 0.727 52.764 52.037 -0.000 0.000 0.627 109 A CB -0.280 18.727 19.000 0.011 0.000 0.815 109 A HN 0.103 nan 8.150 nan 0.000 0.443 110 I N 0.399 120.936 120.570 -0.054 0.000 2.142 110 I HA -0.202 3.968 4.170 0.000 0.000 0.240 110 I C 2.361 178.368 176.117 -0.183 0.000 1.078 110 I CA 1.169 62.419 61.300 -0.083 0.000 1.343 110 I CB -1.206 36.739 38.000 -0.091 0.000 1.046 110 I HN 0.201 nan 8.210 nan 0.000 0.405 111 I N 1.388 121.757 120.570 -0.334 0.000 2.248 111 I HA -0.263 3.907 4.170 0.000 0.000 0.248 111 I C 2.808 178.836 176.117 -0.147 0.000 1.107 111 I CA 1.608 62.713 61.300 -0.325 0.000 1.373 111 I CB -1.494 36.255 38.000 -0.419 0.000 1.055 111 I HN 0.150 nan 8.210 nan 0.000 0.418 112 A N 0.681 123.448 122.820 -0.088 0.000 1.841 112 A HA -0.146 4.174 4.320 0.000 0.000 0.214 112 A C 2.232 179.814 177.584 -0.003 0.000 1.195 112 A CA 1.330 53.359 52.037 -0.014 0.000 0.611 112 A CB -0.830 18.174 19.000 0.006 0.000 0.835 112 A HN 0.309 nan 8.150 nan 0.000 0.443 113 L N -0.090 121.118 121.223 -0.024 0.000 2.109 113 L HA -0.071 4.269 4.340 0.000 0.000 0.207 113 L C 2.032 178.887 176.870 -0.025 0.000 1.086 113 L CA 1.949 56.775 54.840 -0.024 0.000 0.760 113 L CB -0.830 41.207 42.059 -0.037 0.000 0.910 113 L HN 0.436 nan 8.230 nan 0.000 0.437 114 N N -1.655 117.018 118.700 -0.045 0.000 2.290 114 N HA -0.060 4.680 4.740 0.000 0.000 0.179 114 N C 1.448 176.910 175.510 -0.080 0.000 1.016 114 N CA 0.544 53.554 53.050 -0.068 0.000 0.871 114 N CB 0.195 38.619 38.487 -0.104 0.000 0.987 114 N HN 0.116 nan 8.380 nan 0.000 0.431 115 L N -0.615 120.558 121.223 -0.083 0.000 2.453 115 L HA 0.302 4.642 4.340 0.000 0.000 0.190 115 L C 1.792 178.655 176.870 -0.012 0.000 1.093 115 L CA 1.184 55.981 54.840 -0.072 0.000 0.834 115 L CB -0.555 41.433 42.059 -0.118 0.000 1.090 115 L HN -0.112 nan 8.230 nan 0.000 0.489 116 S N 0.401 116.105 115.700 0.006 0.000 2.368 116 S HA -0.106 4.364 4.470 0.000 0.000 0.225 116 S C 2.038 176.739 174.600 0.168 0.000 1.030 116 S CA 1.145 59.395 58.200 0.085 0.000 0.999 116 S CB -0.606 62.670 63.200 0.126 0.000 0.844 116 S HN 0.583 nan 8.310 nan 0.000 0.459 117 A N 0.954 123.855 122.820 0.135 0.000 2.076 117 A HA -0.057 4.263 4.320 0.000 0.000 0.220 117 A C 2.193 179.830 177.584 0.088 0.000 1.160 117 A CA 1.352 53.466 52.037 0.129 0.000 0.653 117 A CB -0.665 18.368 19.000 0.054 0.000 0.801 117 A HN 0.376 nan 8.150 nan 0.000 0.455 118 V N -1.374 118.576 119.914 0.061 0.000 2.591 118 V HA -0.132 3.988 4.120 0.000 0.000 0.249 118 V C 2.148 178.269 176.094 0.045 0.000 1.053 118 V CA 1.563 63.886 62.300 0.039 0.000 1.068 118 V CB -0.921 30.912 31.823 0.016 0.000 0.689 118 V HN 0.667 nan 8.190 nan 0.000 0.462 119 F N 1.303 121.190 119.950 -0.105 0.000 2.084 119 F HA -0.180 4.347 4.527 0.000 0.000 0.296 119 F C 2.567 178.275 175.800 -0.154 0.000 1.111 119 F CA 1.955 59.845 58.000 -0.182 0.000 1.224 119 F CB -0.676 38.124 39.000 -0.333 0.000 0.991 119 F HN 0.234 nan 8.300 nan 0.000 0.471 120 H N -0.381 118.467 119.070 -0.370 0.000 2.457 120 H HA 0.056 4.612 4.556 0.000 0.000 0.294 120 H C 2.456 177.651 175.328 -0.223 0.000 1.064 120 H CA 1.125 56.915 56.048 -0.430 0.000 1.330 120 H CB -0.982 28.695 29.762 -0.142 0.000 1.395 120 H HN 0.477 nan 8.280 nan 0.000 0.541 121 G N -0.364 108.438 108.800 0.002 0.000 2.464 121 G HA2 -0.146 3.814 3.960 0.000 0.000 0.217 121 G HA3 -0.146 3.814 3.960 0.000 0.000 0.217 121 G C 1.653 176.545 174.900 -0.015 0.000 1.138 121 G CA 0.869 45.992 45.100 0.039 0.000 0.793 121 G HN 0.321 nan 8.290 nan 0.000 0.539 122 T N 1.327 115.838 114.554 -0.072 0.000 2.894 122 T HA 0.199 4.549 4.350 0.000 0.000 0.258 122 T C 2.850 177.484 174.700 -0.110 0.000 1.043 122 T CA 0.957 63.017 62.100 -0.068 0.000 1.141 122 T CB -0.224 68.615 68.868 -0.048 0.000 0.873 122 T HN 0.293 nan 8.240 nan 0.000 0.449 123 A N 1.569 124.252 122.820 -0.228 0.000 1.948 123 A HA 0.045 4.365 4.320 0.000 0.000 0.220 123 A C 2.482 179.986 177.584 -0.133 0.000 1.177 123 A CA 1.984 53.874 52.037 -0.246 0.000 0.636 123 A CB -0.889 17.794 19.000 -0.530 0.000 0.815 123 A HN 0.515 nan 8.150 nan 0.000 0.449 124 A N -1.264 121.494 122.820 -0.103 0.000 2.081 124 A HA 0.482 4.802 4.320 0.000 0.000 0.214 124 A C 2.225 179.783 177.584 -0.045 0.000 1.158 124 A CA 1.337 53.339 52.037 -0.057 0.000 0.724 124 A CB -0.452 18.529 19.000 -0.032 0.000 0.826 124 A HN 0.949 nan 8.150 nan 0.000 0.463 125 A N -0.553 122.244 122.820 -0.039 0.000 2.095 125 A HA 0.313 4.633 4.320 0.000 0.000 0.212 125 A C 1.953 179.520 177.584 -0.027 0.000 1.162 125 A CA 0.404 52.424 52.037 -0.029 0.000 0.753 125 A CB -0.361 18.631 19.000 -0.014 0.000 0.840 125 A HN 0.390 nan 8.150 nan 0.000 0.468 126 L N -0.121 121.081 121.223 -0.034 0.000 1.970 126 L HA -0.156 4.184 4.340 0.000 0.000 0.212 126 L C -0.407 176.449 176.870 -0.023 0.000 1.071 126 L CA 1.905 56.727 54.840 -0.030 0.000 0.751 126 L CB -1.461 40.577 42.059 -0.034 0.000 0.889 126 L HN 0.206 nan 8.230 nan 0.000 0.432 127 P HA -0.233 nan 4.420 nan 0.000 0.216 127 P C 1.782 179.074 177.300 -0.013 0.000 1.157 127 P CA 1.704 64.794 63.100 -0.018 0.000 0.880 127 P CB -0.003 31.685 31.700 -0.021 0.000 0.791 128 I N -1.936 118.625 120.570 -0.015 0.000 2.163 128 I HA -0.275 3.895 4.170 0.000 0.000 0.243 128 I C 2.342 178.463 176.117 0.007 0.000 1.085 128 I CA 1.762 63.056 61.300 -0.010 0.000 1.347 128 I CB -0.606 37.383 38.000 -0.018 0.000 1.044 128 I HN -0.060 nan 8.210 nan 0.000 0.408 129 M N -0.359 119.247 119.600 0.011 0.000 2.229 129 M HA -0.227 4.253 4.480 0.000 0.000 0.264 129 M C 2.288 178.603 176.300 0.026 0.000 1.063 129 M CA 1.671 56.990 55.300 0.032 0.000 1.114 129 M CB -0.477 32.135 32.600 0.019 0.000 1.387 129 M HN 0.227 nan 8.290 nan 0.000 0.420 130 Q N 0.415 120.218 119.800 0.005 0.000 2.084 130 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 130 Q C 2.102 178.108 176.000 0.011 0.000 0.978 130 Q CA 1.481 57.285 55.803 0.001 0.000 0.844 130 Q CB -0.057 28.677 28.738 -0.007 0.000 0.898 130 Q HN 0.424 nan 8.270 nan 0.000 0.426 131 K N 0.356 120.763 120.400 0.011 0.000 2.057 131 K HA -0.180 4.141 4.320 0.000 0.000 0.206 131 K C 2.072 178.686 176.600 0.024 0.000 1.050 131 K CA 1.316 57.611 56.287 0.012 0.000 0.935 131 K CB 0.118 32.621 32.500 0.005 0.000 0.715 131 K HN 0.228 nan 8.250 nan 0.000 0.439 132 Q N -1.129 118.693 119.800 0.037 0.000 2.096 132 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 132 Q C 1.288 177.339 176.000 0.086 0.000 0.982 132 Q CA 1.354 57.193 55.803 0.060 0.000 0.850 132 Q CB 0.014 28.803 28.738 0.085 0.000 0.901 132 Q HN 0.624 nan 8.270 nan 0.000 0.422 133 G N -0.805 108.046 108.800 0.086 0.000 2.175 133 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 133 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 133 G C -0.566 174.431 174.900 0.163 0.000 0.982 133 G CA 0.169 45.325 45.100 0.092 0.000 0.641 133 G HN 0.309 nan 8.290 nan 0.000 0.527 134 W N 0.341 121.629 121.300 -0.021 0.000 3.107 134 W HA 0.610 5.270 4.660 0.000 0.000 0.331 134 W C -0.221 176.283 176.519 -0.026 0.000 1.204 134 W CA 0.046 57.376 57.345 -0.025 0.000 1.184 134 W CB 1.692 31.137 29.460 -0.025 0.000 1.421 134 W HN 1.031 nan 8.180 nan 0.000 0.544 135 G N 3.926 112.474 108.800 -0.420 0.000 2.442 135 G HA2 0.467 4.427 3.960 0.000 0.000 0.296 135 G HA3 0.467 4.427 3.960 0.000 0.000 0.296 135 G C -2.248 172.476 174.900 -0.294 0.000 1.564 135 G CA -0.976 44.047 45.100 -0.128 0.000 0.828 135 G HN 0.275 nan 8.290 nan 0.000 0.571 136 R N 0.907 121.359 120.500 -0.080 0.000 2.514 136 R HA 0.449 4.789 4.340 0.000 0.000 0.296 136 R C -0.972 175.309 176.300 -0.031 0.000 1.012 136 R CA -0.828 55.223 56.100 -0.083 0.000 0.897 136 R CB 1.764 32.062 30.300 -0.004 0.000 1.184 136 R HN 0.455 nan 8.270 nan 0.000 0.440 137 I N 5.705 126.246 120.570 -0.049 0.000 2.354 137 I HA 0.426 4.596 4.170 0.000 0.000 0.286 137 I C 0.166 176.269 176.117 -0.023 0.000 1.007 137 I CA -0.545 60.740 61.300 -0.025 0.000 1.167 137 I CB 1.330 39.311 38.000 -0.032 0.000 1.320 137 I HN 0.458 nan 8.210 nan 0.000 0.458 138 I N 6.444 127.011 120.570 -0.004 0.000 2.362 138 I HA 0.306 4.476 4.170 0.000 0.000 0.289 138 I C -0.040 176.077 176.117 -0.000 0.000 0.994 138 I CA -0.422 60.876 61.300 -0.003 0.000 1.158 138 I CB 1.265 39.271 38.000 0.010 0.000 1.315 138 I HN 0.483 nan 8.210 nan 0.000 0.451 139 N N 6.827 125.519 118.700 -0.013 0.000 2.408 139 N HA 0.400 5.140 4.740 0.000 0.000 0.280 139 N C -0.729 174.766 175.510 -0.025 0.000 1.002 139 N CA -0.758 52.281 53.050 -0.019 0.000 0.907 139 N CB 1.737 40.205 38.487 -0.032 0.000 1.161 139 N HN 0.384 nan 8.380 nan 0.000 0.488 140 I N 2.858 123.417 120.570 -0.019 0.000 2.260 140 I HA 0.160 4.330 4.170 0.000 0.000 0.297 140 I C 1.046 177.133 176.117 -0.050 0.000 1.143 140 I CA 0.112 61.400 61.300 -0.021 0.000 1.271 140 I CB -0.676 37.325 38.000 0.003 0.000 1.461 140 I HN 0.612 nan 8.210 nan 0.000 0.530 141 A N 5.230 128.002 122.820 -0.079 0.000 3.975 141 A HA 0.714 5.034 4.320 0.000 0.000 0.169 141 A C 0.620 178.119 177.584 -0.141 0.000 1.707 141 A CA 0.347 52.304 52.037 -0.134 0.000 1.474 141 A CB 0.403 19.313 19.000 -0.152 0.000 1.327 141 A HN 0.627 nan 8.150 nan 0.000 0.500 142 S N -5.173 110.416 115.700 -0.185 0.000 2.688 142 S HA 0.432 4.902 4.470 0.000 0.000 0.269 142 S C 0.387 174.786 174.600 -0.334 0.000 1.060 142 S CA 0.704 58.779 58.200 -0.209 0.000 0.844 142 S CB 0.216 63.343 63.200 -0.123 0.000 1.095 142 S HN 1.859 nan 8.310 nan 0.000 0.466 143 A N 0.834 123.319 122.820 -0.557 0.000 2.019 143 A HA 0.034 4.354 4.320 0.000 0.000 0.219 143 A C 1.403 178.620 177.584 -0.612 0.000 1.164 143 A CA 1.888 53.463 52.037 -0.770 0.000 0.644 143 A CB -1.297 16.788 19.000 -1.525 0.000 0.805 143 A HN 0.907 nan 8.150 nan 0.000 0.449 144 H N -1.138 117.679 119.070 -0.423 0.000 2.567 144 H HA 0.060 4.616 4.556 0.000 0.000 0.276 144 H C 1.936 177.192 175.328 -0.119 0.000 1.016 144 H CA 0.099 56.041 56.048 -0.177 0.000 1.186 144 H CB 0.167 29.924 29.762 -0.008 0.000 1.351 144 H HN 0.533 nan 8.280 nan 0.000 0.605 145 G N -0.656 108.022 108.800 -0.204 0.000 2.939 145 G HA2 0.049 4.009 3.960 0.000 0.000 0.210 145 G HA3 0.049 4.009 3.960 0.000 0.000 0.210 145 G C 1.096 175.472 174.900 -0.874 0.000 1.160 145 G CA -0.010 44.863 45.100 -0.378 0.000 0.770 145 G HN 0.274 nan 8.290 nan 0.000 0.543 146 L N -0.374 120.519 121.223 -0.549 0.000 2.624 146 L HA 0.299 4.639 4.340 0.000 0.000 0.222 146 L C 0.687 177.512 176.870 -0.076 0.000 1.046 146 L CA 0.086 54.673 54.840 -0.422 0.000 0.872 146 L CB 0.663 42.569 42.059 -0.256 0.000 1.190 146 L HN 0.117 nan 8.230 nan 0.000 0.487 147 V N -3.438 116.515 119.914 0.064 0.000 3.156 147 V HA 0.953 5.073 4.120 0.000 0.000 0.311 147 V C -0.723 175.584 176.094 0.355 0.000 1.208 147 V CA -0.717 61.721 62.300 0.229 0.000 1.063 147 V CB 1.590 33.521 31.823 0.180 0.000 1.098 147 V HN -0.044 nan 8.190 nan 0.000 0.452 148 A N 0.253 123.256 122.820 0.306 0.000 2.386 148 A HA 0.968 5.288 4.320 0.000 0.000 0.308 148 A C -0.330 177.428 177.584 0.290 0.000 1.128 148 A CA -0.590 51.589 52.037 0.237 0.000 0.789 148 A CB 1.829 20.878 19.000 0.082 0.000 1.325 148 A HN 1.179 nan 8.150 nan 0.000 0.437 149 S N -0.463 115.317 115.700 0.134 0.000 2.548 149 S HA 0.461 4.931 4.470 0.000 0.000 0.276 149 S C -0.479 174.157 174.600 0.061 0.000 1.129 149 S CA -0.513 57.791 58.200 0.175 0.000 0.931 149 S CB 1.659 65.052 63.200 0.321 0.000 1.068 149 S HN 0.791 nan 8.310 nan 0.000 0.480 150 V N 4.340 124.306 119.914 0.086 0.000 2.752 150 V HA -0.031 4.089 4.120 0.000 0.000 0.306 150 V C 0.355 176.486 176.094 0.062 0.000 1.099 150 V CA 0.752 63.092 62.300 0.066 0.000 1.240 150 V CB -0.415 31.449 31.823 0.069 0.000 0.887 150 V HN 1.042 nan 8.190 nan 0.000 0.499 151 N N 3.779 122.523 118.700 0.073 0.000 2.758 151 N HA -0.167 4.573 4.740 0.000 0.000 0.248 151 N C 0.135 175.730 175.510 0.140 0.000 1.076 151 N CA 1.139 54.260 53.050 0.118 0.000 0.696 151 N CB -0.800 37.749 38.487 0.104 0.000 0.979 151 N HN 0.857 nan 8.380 nan 0.000 0.550 152 K N -1.124 119.323 120.400 0.078 0.000 2.761 152 K HA 0.139 4.459 4.320 0.000 0.000 0.196 152 K C 1.297 177.897 176.600 -0.000 0.000 1.134 152 K CA 0.489 56.815 56.287 0.066 0.000 1.082 152 K CB 0.514 32.975 32.500 -0.065 0.000 0.768 152 K HN 0.246 nan 8.250 nan 0.000 0.475 153 S N 0.808 116.484 115.700 -0.040 0.000 2.390 153 S HA -0.353 4.117 4.470 0.000 0.000 0.234 153 S C 2.185 176.735 174.600 -0.083 0.000 1.063 153 S CA 1.719 59.881 58.200 -0.063 0.000 1.108 153 S CB -0.455 62.697 63.200 -0.081 0.000 0.975 153 S HN 0.384 nan 8.310 nan 0.000 0.442 154 A N 0.442 123.079 122.820 -0.305 0.000 1.898 154 A HA 0.002 4.322 4.320 0.000 0.000 0.216 154 A C 2.104 179.535 177.584 -0.255 0.000 1.181 154 A CA 1.511 53.269 52.037 -0.465 0.000 0.620 154 A CB -1.155 17.566 19.000 -0.464 0.000 0.819 154 A HN 0.675 nan 8.150 nan 0.000 0.442 155 Y N 0.103 120.299 120.300 -0.173 0.000 2.263 155 Y HA -0.121 4.429 4.550 0.000 0.000 0.292 155 Y C 2.330 178.166 175.900 -0.106 0.000 1.130 155 Y CA 1.639 59.670 58.100 -0.115 0.000 1.179 155 Y CB 0.042 38.470 38.460 -0.054 0.000 0.998 155 Y HN 0.096 nan 8.280 nan 0.000 0.532 156 V N 0.135 120.015 119.914 -0.055 0.000 2.244 156 V HA -0.312 3.808 4.120 0.000 0.000 0.244 156 V C 2.648 178.690 176.094 -0.087 0.000 1.042 156 V CA 1.678 63.943 62.300 -0.058 0.000 1.006 156 V CB -1.562 30.214 31.823 -0.079 0.000 0.641 156 V HN 0.532 nan 8.190 nan 0.000 0.446 157 A N 0.387 123.125 122.820 -0.137 0.000 1.881 157 A HA -0.325 3.995 4.320 0.000 0.000 0.219 157 A C 2.434 179.928 177.584 -0.150 0.000 1.215 157 A CA 3.145 55.104 52.037 -0.129 0.000 0.648 157 A CB -1.211 17.717 19.000 -0.119 0.000 0.832 157 A HN 0.661 nan 8.150 nan 0.000 0.455 158 A N -1.117 121.549 122.820 -0.257 0.000 1.908 158 A HA -0.170 4.150 4.320 0.000 0.000 0.218 158 A C 2.117 179.579 177.584 -0.204 0.000 1.181 158 A CA 1.967 53.855 52.037 -0.247 0.000 0.627 158 A CB -0.376 18.445 19.000 -0.298 0.000 0.818 158 A HN 0.428 nan 8.150 nan 0.000 0.445 159 K N -0.821 119.429 120.400 -0.250 0.000 2.057 159 K HA -0.122 4.198 4.320 0.000 0.000 0.206 159 K C 1.848 178.374 176.600 -0.125 0.000 1.050 159 K CA 1.708 57.850 56.287 -0.241 0.000 0.935 159 K CB -0.647 31.642 32.500 -0.351 0.000 0.715 159 K HN 0.675 nan 8.250 nan 0.000 0.439 160 H N -0.078 118.896 119.070 -0.161 0.000 2.387 160 H HA -0.055 4.501 4.556 0.000 0.000 0.299 160 H C 2.046 177.313 175.328 -0.101 0.000 1.090 160 H CA 1.719 57.701 56.048 -0.110 0.000 1.332 160 H CB -0.418 29.296 29.762 -0.080 0.000 1.386 160 H HN 0.376 nan 8.280 nan 0.000 0.516 161 G N -0.435 108.369 108.800 0.007 0.000 2.408 161 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 161 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 161 G C 1.785 176.648 174.900 -0.060 0.000 1.150 161 G CA 1.035 46.113 45.100 -0.037 0.000 0.776 161 G HN 0.301 nan 8.290 nan 0.000 0.542 162 V N 0.537 120.400 119.914 -0.085 0.000 2.358 162 V HA -0.152 3.968 4.120 0.000 0.000 0.246 162 V C 3.001 179.047 176.094 -0.080 0.000 1.047 162 V CA 1.354 63.604 62.300 -0.083 0.000 1.035 162 V CB -0.356 31.403 31.823 -0.105 0.000 0.658 162 V HN 0.240 nan 8.190 nan 0.000 0.452 163 V N 1.143 120.994 119.914 -0.106 0.000 2.255 163 V HA -0.242 3.878 4.120 0.000 0.000 0.247 163 V C 2.702 178.750 176.094 -0.077 0.000 1.051 163 V CA 2.408 64.642 62.300 -0.111 0.000 1.018 163 V CB -1.572 30.148 31.823 -0.171 0.000 0.641 163 V HN 0.608 nan 8.190 nan 0.000 0.445 164 G N -0.750 108.012 108.800 -0.062 0.000 2.469 164 G HA2 -0.269 3.691 3.960 0.000 0.000 0.219 164 G HA3 -0.269 3.691 3.960 0.000 0.000 0.219 164 G C 1.651 176.529 174.900 -0.036 0.000 1.150 164 G CA 1.148 46.224 45.100 -0.041 0.000 0.763 164 G HN 0.441 nan 8.290 nan 0.000 0.561 165 L N 0.324 121.525 121.223 -0.036 0.000 2.027 165 L HA -0.094 4.246 4.340 0.000 0.000 0.206 165 L C 3.062 179.921 176.870 -0.019 0.000 1.074 165 L CA 1.985 56.813 54.840 -0.020 0.000 0.745 165 L CB -0.704 41.349 42.059 -0.009 0.000 0.898 165 L HN 0.244 nan 8.230 nan 0.000 0.433 166 T N 0.250 114.784 114.554 -0.032 0.000 2.570 166 T HA -0.316 4.034 4.350 0.000 0.000 0.266 166 T C 1.756 176.435 174.700 -0.034 0.000 1.071 166 T CA 2.143 64.222 62.100 -0.036 0.000 1.172 166 T CB -0.245 68.594 68.868 -0.048 0.000 0.864 166 T HN 0.313 nan 8.240 nan 0.000 0.421 167 K N 0.265 120.642 120.400 -0.038 0.000 2.052 167 K HA -0.164 4.156 4.320 0.000 0.000 0.215 167 K C 2.303 178.887 176.600 -0.027 0.000 1.053 167 K CA 1.722 57.989 56.287 -0.034 0.000 0.934 167 K CB -0.752 31.728 32.500 -0.034 0.000 0.717 167 K HN 0.173 nan 8.250 nan 0.000 0.450 168 V N 1.043 120.944 119.914 -0.021 0.000 2.343 168 V HA -0.262 3.858 4.120 0.000 0.000 0.247 168 V C 2.203 178.289 176.094 -0.013 0.000 1.051 168 V CA 2.244 64.536 62.300 -0.014 0.000 1.036 168 V CB -0.773 31.046 31.823 -0.006 0.000 0.654 168 V HN 0.427 nan 8.190 nan 0.000 0.451 169 T N 0.468 115.015 114.554 -0.012 0.000 2.720 169 T HA -0.204 4.146 4.350 0.000 0.000 0.268 169 T C 2.047 176.728 174.700 -0.032 0.000 1.037 169 T CA 1.740 63.830 62.100 -0.017 0.000 1.144 169 T CB -0.428 68.429 68.868 -0.018 0.000 0.864 169 T HN 0.597 nan 8.240 nan 0.000 0.444 170 A N 0.998 123.796 122.820 -0.037 0.000 1.930 170 A HA 0.052 4.372 4.320 0.000 0.000 0.217 170 A C 2.265 179.823 177.584 -0.043 0.000 1.175 170 A CA 1.102 53.110 52.037 -0.048 0.000 0.627 170 A CB -0.659 18.312 19.000 -0.048 0.000 0.815 170 A HN 0.497 nan 8.150 nan 0.000 0.443 171 L N -0.906 120.297 121.223 -0.032 0.000 2.179 171 L HA -0.089 4.251 4.340 0.000 0.000 0.208 171 L C 2.196 179.051 176.870 -0.025 0.000 1.096 171 L CA 1.042 55.865 54.840 -0.028 0.000 0.779 171 L CB -0.584 41.462 42.059 -0.022 0.000 0.922 171 L HN 0.420 nan 8.230 nan 0.000 0.443 172 E N 0.501 120.688 120.200 -0.022 0.000 2.472 172 E HA -0.127 4.223 4.350 0.000 0.000 0.200 172 E C 0.242 176.827 176.600 -0.024 0.000 1.046 172 E CA 0.630 57.020 56.400 -0.017 0.000 0.871 172 E CB 0.017 29.711 29.700 -0.010 0.000 0.806 172 E HN 0.539 nan 8.360 nan 0.000 0.533 173 N N -0.575 118.104 118.700 -0.035 0.000 2.232 173 N HA 0.144 4.884 4.740 0.000 0.000 0.240 173 N C -0.895 174.582 175.510 -0.055 0.000 1.307 173 N CA -0.079 52.945 53.050 -0.044 0.000 0.859 173 N CB 1.294 39.748 38.487 -0.054 0.000 1.260 173 N HN -0.008 nan 8.380 nan 0.000 0.501 174 A N 0.468 123.260 122.820 -0.047 0.000 2.566 174 A HA 0.435 4.755 4.320 0.000 0.000 0.245 174 A C 1.661 179.215 177.584 -0.049 0.000 1.056 174 A CA 1.013 53.019 52.037 -0.051 0.000 0.757 174 A CB -0.608 18.369 19.000 -0.039 0.000 0.979 174 A HN 0.598 nan 8.150 nan 0.000 0.508 175 G N 2.164 110.928 108.800 -0.060 0.000 2.189 175 G HA2 -0.329 3.631 3.960 0.000 0.000 0.267 175 G HA3 -0.329 3.631 3.960 0.000 0.000 0.267 175 G C 0.886 175.756 174.900 -0.050 0.000 0.975 175 G CA 1.034 46.103 45.100 -0.052 0.000 0.644 175 G HN 0.835 nan 8.290 nan 0.000 0.537 176 K N -0.202 120.163 120.400 -0.058 0.000 2.418 176 K HA 0.361 4.681 4.320 0.000 0.000 0.195 176 K C 2.023 178.586 176.600 -0.062 0.000 1.035 176 K CA 0.765 57.023 56.287 -0.048 0.000 1.003 176 K CB 0.068 32.542 32.500 -0.044 0.000 0.793 176 K HN 1.239 nan 8.250 nan 0.000 0.494 177 G N 0.863 109.596 108.800 -0.112 0.000 2.201 177 G HA2 -0.159 3.801 3.960 0.000 0.000 0.212 177 G HA3 -0.159 3.801 3.960 0.000 0.000 0.212 177 G C 0.042 174.746 174.900 -0.327 0.000 0.994 177 G CA -0.489 44.504 45.100 -0.178 0.000 0.644 177 G HN 0.072 nan 8.290 nan 0.000 0.508 178 I N 2.435 122.864 120.570 -0.234 0.000 2.392 178 I HA 0.606 4.776 4.170 0.000 0.000 0.295 178 I C 0.741 176.717 176.117 -0.235 0.000 0.985 178 I CA 0.051 61.200 61.300 -0.250 0.000 1.221 178 I CB 0.979 38.895 38.000 -0.140 0.000 1.366 178 I HN 0.331 nan 8.210 nan 0.000 0.467 179 T N 2.177 116.577 114.554 -0.257 0.000 2.907 179 T HA 0.601 4.951 4.350 0.000 0.000 0.292 179 T C -0.816 173.801 174.700 -0.139 0.000 1.043 179 T CA -0.721 61.262 62.100 -0.194 0.000 1.003 179 T CB 1.956 70.687 68.868 -0.228 0.000 1.084 179 T HN 0.751 nan 8.240 nan 0.000 0.483 180 C N 3.490 122.730 119.300 -0.100 0.000 2.516 180 C HA 0.787 5.247 4.460 0.000 0.000 0.338 180 C C -1.347 173.608 174.990 -0.059 0.000 1.132 180 C CA -0.399 58.577 59.018 -0.071 0.000 1.310 180 C CB -0.127 27.579 27.740 -0.057 0.000 1.898 180 C HN 0.988 nan 8.230 nan 0.000 0.452 181 N N 2.724 121.395 118.700 -0.048 0.000 2.455 181 N HA 0.776 5.516 4.740 0.000 0.000 0.278 181 N C -1.220 174.270 175.510 -0.033 0.000 1.291 181 N CA -0.403 52.624 53.050 -0.038 0.000 0.780 181 N CB 2.239 40.709 38.487 -0.028 0.000 1.520 181 N HN 0.894 nan 8.380 nan 0.000 0.486 182 A N 0.978 123.775 122.820 -0.038 0.000 2.330 182 A HA 0.649 4.969 4.320 0.000 0.000 0.313 182 A C -0.392 177.167 177.584 -0.042 0.000 1.124 182 A CA -0.587 51.422 52.037 -0.046 0.000 0.774 182 A CB 0.429 19.386 19.000 -0.071 0.000 1.198 182 A HN 0.595 nan 8.150 nan 0.000 0.465 183 I N 1.486 122.036 120.570 -0.032 0.000 2.365 183 I HA 0.221 4.391 4.170 0.000 0.000 0.291 183 I C -0.510 175.572 176.117 -0.059 0.000 1.004 183 I CA -0.228 61.056 61.300 -0.026 0.000 1.311 183 I CB 1.291 39.290 38.000 -0.001 0.000 1.401 183 I HN 0.569 nan 8.210 nan 0.000 0.491 184 C N 7.744 126.996 119.300 -0.080 0.000 2.357 184 C HA 0.373 4.833 4.460 0.000 0.000 0.300 184 C C -2.191 172.718 174.990 -0.136 0.000 1.074 184 C CA -1.582 57.356 59.018 -0.134 0.000 1.566 184 C CB -0.397 27.236 27.740 -0.179 0.000 1.791 184 C HN 0.463 nan 8.230 nan 0.000 0.415 185 P HA 0.369 nan 4.420 nan 0.000 0.274 185 P C 0.458 177.676 177.300 -0.138 0.000 1.246 185 P CA 0.432 63.495 63.100 -0.061 0.000 0.795 185 P CB 0.897 32.597 31.700 0.001 0.000 1.006 186 G N -0.659 108.131 108.800 -0.018 0.000 3.271 186 G HA2 0.233 4.193 3.960 0.000 0.000 0.174 186 G HA3 0.233 4.193 3.960 0.000 0.000 0.174 186 G C -1.205 173.802 174.900 0.179 0.000 1.385 186 G CA -0.628 44.512 45.100 0.066 0.000 0.979 186 G HN 0.383 nan 8.290 nan 0.000 0.610 187 W N 0.402 121.863 121.300 0.268 0.000 2.368 187 W HA 0.479 5.139 4.660 0.000 0.000 0.316 187 W C -0.220 176.504 176.519 0.343 0.000 1.375 187 W CA -0.141 57.332 57.345 0.214 0.000 1.261 187 W CB 0.945 30.353 29.460 -0.087 0.000 1.298 187 W HN 0.024 nan 8.180 nan 0.000 0.539 188 V N 4.644 124.949 119.914 0.652 0.000 2.628 188 V HA 0.337 4.457 4.120 0.000 0.000 0.306 188 V C 0.218 176.585 176.094 0.455 0.000 1.045 188 V CA -1.549 61.062 62.300 0.518 0.000 0.905 188 V CB 1.817 33.792 31.823 0.253 0.000 0.997 188 V HN 0.385 nan 8.190 nan 0.000 0.436 189 R N 2.276 122.810 120.500 0.057 0.000 3.247 189 R HA 0.227 4.567 4.340 0.000 0.000 0.212 189 R C 0.172 176.393 176.300 -0.132 0.000 1.604 189 R CA 0.084 55.932 56.100 -0.421 0.000 1.279 189 R CB -0.296 29.523 30.300 -0.800 0.000 1.277 189 R HN 0.841 nan 8.270 nan 0.000 0.669 190 T N 3.314 117.869 114.554 0.003 0.000 2.882 190 T HA 0.152 4.502 4.350 0.000 0.000 0.287 190 T C -1.640 173.060 174.700 0.001 0.000 1.014 190 T CA -1.756 60.359 62.100 0.025 0.000 1.049 190 T CB 1.522 70.434 68.868 0.073 0.000 1.001 190 T HN 0.290 nan 8.240 nan 0.000 0.525 191 P HA -0.069 nan 4.420 nan 0.000 0.216 191 P C 1.541 178.849 177.300 0.013 0.000 1.150 191 P CA 0.406 63.505 63.100 -0.002 0.000 0.837 191 P CB 0.087 31.788 31.700 0.003 0.000 0.786 192 L N -0.567 120.675 121.223 0.030 0.000 2.046 192 L HA -0.121 4.219 4.340 0.000 0.000 0.208 192 L C 2.078 178.993 176.870 0.075 0.000 1.077 192 L CA 1.892 56.759 54.840 0.044 0.000 0.747 192 L CB -1.233 40.852 42.059 0.043 0.000 0.896 192 L HN -0.184 nan 8.230 nan 0.000 0.432 193 V N -0.200 119.780 119.914 0.111 0.000 2.295 193 V HA -0.242 3.878 4.120 0.000 0.000 0.246 193 V C 2.731 178.869 176.094 0.074 0.000 1.049 193 V CA 1.776 64.186 62.300 0.183 0.000 1.024 193 V CB -0.748 31.249 31.823 0.291 0.000 0.648 193 V HN 0.450 nan 8.190 nan 0.000 0.447 194 E N 0.382 120.581 120.200 -0.002 0.000 2.070 194 E HA -0.266 4.084 4.350 0.000 0.000 0.197 194 E C 2.281 178.878 176.600 -0.004 0.000 1.004 194 E CA 1.560 57.938 56.400 -0.036 0.000 0.805 194 E CB -0.297 29.374 29.700 -0.048 0.000 0.744 194 E HN 0.536 nan 8.360 nan 0.000 0.451 195 K N 0.262 120.668 120.400 0.011 0.000 2.074 195 K HA -0.198 4.122 4.320 0.000 0.000 0.209 195 K C 2.265 178.879 176.600 0.023 0.000 1.048 195 K CA 1.632 57.928 56.287 0.015 0.000 0.926 195 K CB -0.042 32.469 32.500 0.020 0.000 0.713 195 K HN 0.210 nan 8.250 nan 0.000 0.444 196 Q N 0.111 119.938 119.800 0.044 0.000 2.124 196 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 196 Q C 2.142 178.155 176.000 0.021 0.000 0.977 196 Q CA 1.248 57.080 55.803 0.049 0.000 0.850 196 Q CB -0.099 28.698 28.738 0.098 0.000 0.901 196 Q HN 0.377 nan 8.270 nan 0.000 0.429 197 I N 0.979 121.557 120.570 0.013 0.000 2.163 197 I HA -0.254 3.916 4.170 0.000 0.000 0.240 197 I C 2.221 178.333 176.117 -0.008 0.000 1.081 197 I CA 1.236 62.533 61.300 -0.005 0.000 1.353 197 I CB -0.327 37.666 38.000 -0.011 0.000 1.054 197 I HN 0.232 nan 8.210 nan 0.000 0.407 198 E N 1.193 121.389 120.200 -0.006 0.000 2.023 198 E HA -0.268 4.082 4.350 0.000 0.000 0.196 198 E C 2.348 178.946 176.600 -0.004 0.000 1.003 198 E CA 1.474 57.870 56.400 -0.007 0.000 0.809 198 E CB -0.314 29.383 29.700 -0.006 0.000 0.755 198 E HN 0.510 nan 8.360 nan 0.000 0.449 199 A N 1.845 124.665 122.820 0.001 0.000 1.884 199 A HA -0.252 4.068 4.320 0.000 0.000 0.219 199 A C 2.265 179.849 177.584 -0.002 0.000 1.197 199 A CA 1.815 53.854 52.037 0.002 0.000 0.637 199 A CB -0.853 18.151 19.000 0.008 0.000 0.827 199 A HN 0.385 nan 8.150 nan 0.000 0.450 200 I N -1.048 119.520 120.570 -0.004 0.000 2.493 200 I HA -0.155 4.015 4.170 0.000 0.000 0.254 200 I C 2.514 178.623 176.117 -0.012 0.000 1.160 200 I CA 1.599 62.894 61.300 -0.010 0.000 1.445 200 I CB -0.117 37.873 38.000 -0.017 0.000 1.086 200 I HN 0.392 nan 8.210 nan 0.000 0.433 201 S N 1.048 116.741 115.700 -0.012 0.000 2.353 201 S HA -0.312 4.158 4.470 0.000 0.000 0.222 201 S C 2.042 176.636 174.600 -0.010 0.000 1.035 201 S CA 2.021 60.214 58.200 -0.012 0.000 1.025 201 S CB -0.394 62.799 63.200 -0.012 0.000 0.902 201 S HN 0.783 nan 8.310 nan 0.000 0.440 202 Q N -0.090 119.706 119.800 -0.008 0.000 2.378 202 Q HA 0.028 4.368 4.340 0.000 0.000 0.205 202 Q C 2.129 178.126 176.000 -0.006 0.000 0.954 202 Q CA 0.882 56.682 55.803 -0.006 0.000 0.901 202 Q CB -0.431 28.304 28.738 -0.005 0.000 0.981 202 Q HN 0.647 nan 8.270 nan 0.000 0.483 203 Q N 1.164 120.960 119.800 -0.006 0.000 2.297 203 Q HA -0.081 4.259 4.340 0.000 0.000 0.204 203 Q C 1.073 177.069 176.000 -0.007 0.000 0.962 203 Q CA 1.007 56.807 55.803 -0.005 0.000 0.879 203 Q CB 0.315 29.050 28.738 -0.005 0.000 0.947 203 Q HN 0.413 nan 8.270 nan 0.000 0.462 204 K N -1.852 118.543 120.400 -0.009 0.000 2.425 204 K HA 0.157 4.478 4.320 0.000 0.000 0.201 204 K C 0.680 177.274 176.600 -0.010 0.000 1.128 204 K CA 0.521 56.802 56.287 -0.010 0.000 1.000 204 K CB 1.113 33.605 32.500 -0.013 0.000 0.961 204 K HN 0.264 nan 8.250 nan 0.000 0.555 205 G N 2.890 111.684 108.800 -0.009 0.000 2.147 205 G HA2 -0.240 3.720 3.960 0.000 0.000 0.244 205 G HA3 -0.240 3.720 3.960 0.000 0.000 0.244 205 G C 0.016 174.910 174.900 -0.010 0.000 1.005 205 G CA 0.544 45.639 45.100 -0.008 0.000 0.713 205 G HN 0.323 nan 8.290 nan 0.000 0.515 206 I N -1.246 119.317 120.570 -0.012 0.000 2.498 206 I HA 0.649 4.819 4.170 0.000 0.000 0.301 206 I C 0.462 176.572 176.117 -0.012 0.000 0.984 206 I CA -1.918 59.374 61.300 -0.013 0.000 1.204 206 I CB 1.092 39.082 38.000 -0.016 0.000 1.362 206 I HN 0.221 nan 8.210 nan 0.000 0.471 207 D N 4.467 124.860 120.400 -0.011 0.000 2.390 207 D HA -0.072 4.568 4.640 0.000 0.000 0.236 207 D C 0.989 177.282 176.300 -0.011 0.000 1.189 207 D CA -0.162 53.831 54.000 -0.010 0.000 0.887 207 D CB 1.036 41.830 40.800 -0.009 0.000 1.198 207 D HN 0.557 nan 8.370 nan 0.000 0.444 208 I N 0.948 121.511 120.570 -0.011 0.000 2.194 208 I HA -0.297 3.873 4.170 0.000 0.000 0.246 208 I C 2.434 178.547 176.117 -0.008 0.000 1.093 208 I CA 1.507 62.800 61.300 -0.012 0.000 1.355 208 I CB -0.483 37.508 38.000 -0.015 0.000 1.046 208 I HN 0.409 nan 8.210 nan 0.000 0.413 209 E N 0.205 120.403 120.200 -0.004 0.000 2.106 209 E HA -0.105 4.245 4.350 0.000 0.000 0.192 209 E C 2.378 178.976 176.600 -0.003 0.000 0.984 209 E CA 1.289 57.692 56.400 0.005 0.000 0.806 209 E CB -0.599 29.105 29.700 0.006 0.000 0.750 209 E HN 0.507 nan 8.360 nan 0.000 0.458 210 A N 1.343 124.156 122.820 -0.012 0.000 1.972 210 A HA -0.071 4.249 4.320 0.000 0.000 0.219 210 A C 2.371 179.937 177.584 -0.030 0.000 1.169 210 A CA 1.875 53.900 52.037 -0.021 0.000 0.635 210 A CB -0.441 18.547 19.000 -0.020 0.000 0.810 210 A HN 0.256 nan 8.150 nan 0.000 0.446 211 A N -0.119 122.686 122.820 -0.025 0.000 1.898 211 A HA 0.227 4.547 4.320 0.000 0.000 0.216 211 A C 2.509 180.066 177.584 -0.044 0.000 1.181 211 A CA 1.865 53.882 52.037 -0.033 0.000 0.620 211 A CB -1.018 17.968 19.000 -0.023 0.000 0.819 211 A HN 0.984 nan 8.150 nan 0.000 0.442 212 A N -0.136 122.677 122.820 -0.013 0.000 1.865 212 A HA -0.201 4.119 4.320 0.000 0.000 0.217 212 A C 2.232 179.770 177.584 -0.076 0.000 1.191 212 A CA 1.746 53.798 52.037 0.024 0.000 0.623 212 A CB -0.578 18.507 19.000 0.141 0.000 0.826 212 A HN 0.517 nan 8.150 nan 0.000 0.444 213 R N -0.870 119.591 120.500 -0.065 0.000 2.113 213 R HA -0.229 4.111 4.340 0.000 0.000 0.244 213 R C 2.302 178.514 176.300 -0.147 0.000 1.142 213 R CA 1.859 57.894 56.100 -0.108 0.000 0.953 213 R CB -0.289 29.970 30.300 -0.069 0.000 0.860 213 R HN 0.644 nan 8.270 nan 0.000 0.438 214 E N 0.714 120.845 120.200 -0.116 0.000 2.118 214 E HA -0.193 4.157 4.350 0.000 0.000 0.195 214 E C 1.684 178.178 176.600 -0.175 0.000 0.992 214 E CA 1.069 57.397 56.400 -0.119 0.000 0.804 214 E CB -0.227 29.424 29.700 -0.080 0.000 0.741 214 E HN 0.183 nan 8.360 nan 0.000 0.458 215 L N -0.184 120.903 121.223 -0.227 0.000 2.093 215 L HA 0.016 4.356 4.340 0.000 0.000 0.208 215 L C 2.052 178.553 176.870 -0.614 0.000 1.085 215 L CA 1.498 56.120 54.840 -0.364 0.000 0.755 215 L CB -0.245 41.590 42.059 -0.374 0.000 0.904 215 L HN 0.251 nan 8.230 nan 0.000 0.435 216 L N -1.291 119.550 121.223 -0.636 0.000 2.341 216 L HA 0.047 4.387 4.340 0.000 0.000 0.214 216 L C 2.601 179.218 176.870 -0.422 0.000 1.115 216 L CA 0.574 54.965 54.840 -0.747 0.000 0.820 216 L CB -0.919 40.705 42.059 -0.724 0.000 0.944 216 L HN 0.271 nan 8.230 nan 0.000 0.452 217 A N 1.225 123.869 122.820 -0.295 0.000 1.915 217 A HA -0.355 3.966 4.320 0.000 0.000 0.220 217 A C 2.230 179.706 177.584 -0.180 0.000 1.198 217 A CA 2.550 54.469 52.037 -0.197 0.000 0.647 217 A CB -0.636 18.277 19.000 -0.145 0.000 0.825 217 A HN 0.570 nan 8.150 nan 0.000 0.456 218 E N -0.724 119.370 120.200 -0.177 0.000 2.007 218 E HA -0.221 4.129 4.350 0.000 0.000 0.194 218 E C 1.915 178.379 176.600 -0.226 0.000 0.999 218 E CA 1.718 58.030 56.400 -0.147 0.000 0.811 218 E CB -0.100 29.548 29.700 -0.087 0.000 0.762 218 E HN 0.440 nan 8.360 nan 0.000 0.450 219 K N -0.224 119.972 120.400 -0.341 0.000 2.202 219 K HA 0.034 4.354 4.320 0.000 0.000 0.201 219 K C 0.640 176.810 176.600 -0.716 0.000 1.051 219 K CA 0.427 56.250 56.287 -0.773 0.000 0.977 219 K CB 0.250 31.900 32.500 -1.417 0.000 0.792 219 K HN 0.228 nan 8.250 nan 0.000 0.469 220 Q N 2.291 121.872 119.800 -0.365 0.000 2.560 220 Q HA 0.127 4.467 4.340 0.000 0.000 0.238 220 Q C -1.935 173.989 176.000 -0.127 0.000 1.079 220 Q CA -2.020 53.696 55.803 -0.145 0.000 0.866 220 Q CB 1.230 29.956 28.738 -0.019 0.000 1.153 220 Q HN -0.128 nan 8.270 nan 0.000 0.530 221 P HA -0.277 nan 4.420 nan 0.000 0.218 221 P C 1.005 178.270 177.300 -0.059 0.000 1.147 221 P CA 1.637 64.698 63.100 -0.066 0.000 0.827 221 P CB 0.213 31.894 31.700 -0.031 0.000 0.778 222 S N -0.060 115.614 115.700 -0.044 0.000 2.447 222 S HA -0.098 4.372 4.470 0.000 0.000 0.233 222 S C 1.385 175.944 174.600 -0.068 0.000 1.006 222 S CA 0.554 58.732 58.200 -0.038 0.000 0.957 222 S CB -1.420 61.773 63.200 -0.012 0.000 0.773 222 S HN 0.147 nan 8.310 nan 0.000 0.507 223 L N 0.031 121.179 121.223 -0.125 0.000 3.843 223 L HA -0.224 4.116 4.340 0.000 0.000 0.411 223 L C -0.594 176.191 176.870 -0.142 0.000 1.205 223 L CA 0.537 55.276 54.840 -0.169 0.000 0.945 223 L CB -2.343 39.646 42.059 -0.117 0.000 1.929 223 L HN 0.603 nan 8.230 nan 0.000 0.934 224 Q N -0.874 118.841 119.800 -0.142 0.000 2.284 224 Q HA 0.558 4.898 4.340 0.000 0.000 0.269 224 Q C -0.722 175.251 176.000 -0.046 0.000 1.026 224 Q CA -0.868 54.916 55.803 -0.031 0.000 0.831 224 Q CB 1.875 30.629 28.738 0.027 0.000 1.322 224 Q HN -0.007 nan 8.270 nan 0.000 0.419 225 F N 0.575 120.555 119.950 0.050 0.000 2.450 225 F HA 0.156 4.683 4.527 0.000 0.000 0.339 225 F C 0.577 176.439 175.800 0.102 0.000 1.146 225 F CA -0.393 57.670 58.000 0.104 0.000 1.267 225 F CB 0.604 39.664 39.000 0.100 0.000 1.178 225 F HN 0.208 nan 8.300 nan 0.000 0.585 226 V N 1.944 122.043 119.914 0.308 0.000 2.488 226 V HA 0.219 4.339 4.120 0.000 0.000 0.277 226 V C 0.335 176.554 176.094 0.208 0.000 1.046 226 V CA -0.603 61.819 62.300 0.203 0.000 0.986 226 V CB 1.042 32.965 31.823 0.166 0.000 0.989 226 V HN 0.889 nan 8.190 nan 0.000 0.475 227 T N 3.294 117.935 114.554 0.145 0.000 2.918 227 T HA 0.386 4.736 4.350 0.000 0.000 0.283 227 T C -1.875 172.878 174.700 0.088 0.000 1.001 227 T CA -1.903 60.265 62.100 0.113 0.000 1.041 227 T CB 1.846 70.766 68.868 0.087 0.000 1.028 227 T HN 0.373 nan 8.240 nan 0.000 0.511 228 P HA -0.078 nan 4.420 nan 0.000 0.215 228 P C 1.531 178.862 177.300 0.051 0.000 1.157 228 P CA 0.872 64.009 63.100 0.061 0.000 0.863 228 P CB 0.047 31.780 31.700 0.054 0.000 0.787 229 E N -0.050 120.179 120.200 0.047 0.000 2.169 229 E HA -0.314 4.036 4.350 0.000 0.000 0.202 229 E C 1.937 178.560 176.600 0.038 0.000 1.016 229 E CA 1.505 57.928 56.400 0.039 0.000 0.817 229 E CB -0.200 29.524 29.700 0.039 0.000 0.736 229 E HN 0.322 nan 8.360 nan 0.000 0.462 230 Q N -0.027 119.800 119.800 0.046 0.000 2.016 230 Q HA -0.128 4.212 4.340 0.000 0.000 0.200 230 Q C 2.517 178.544 176.000 0.044 0.000 0.978 230 Q CA 1.473 57.303 55.803 0.044 0.000 0.833 230 Q CB -0.080 28.690 28.738 0.053 0.000 0.895 230 Q HN 0.355 nan 8.270 nan 0.000 0.427 231 L N -0.168 121.084 121.223 0.050 0.000 2.079 231 L HA -0.161 4.179 4.340 0.000 0.000 0.210 231 L C 2.388 179.284 176.870 0.044 0.000 1.081 231 L CA 1.163 56.031 54.840 0.047 0.000 0.752 231 L CB -0.908 41.181 42.059 0.050 0.000 0.896 231 L HN 0.373 nan 8.230 nan 0.000 0.433 232 G N -0.103 108.721 108.800 0.039 0.000 2.421 232 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 232 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 232 G C 1.610 176.533 174.900 0.038 0.000 1.171 232 G CA 0.744 45.862 45.100 0.029 0.000 0.775 232 G HN 0.480 nan 8.290 nan 0.000 0.543 233 G N 1.108 109.933 108.800 0.041 0.000 2.442 233 G HA2 -0.002 3.958 3.960 0.000 0.000 0.219 233 G HA3 -0.002 3.958 3.960 0.000 0.000 0.219 233 G C 2.023 176.980 174.900 0.094 0.000 1.141 233 G CA 1.602 46.736 45.100 0.056 0.000 0.763 233 G HN 0.677 nan 8.290 nan 0.000 0.554 234 A N 1.189 124.059 122.820 0.083 0.000 1.877 234 A HA 0.275 4.595 4.320 0.000 0.000 0.216 234 A C 2.850 180.520 177.584 0.143 0.000 1.186 234 A CA 2.260 54.367 52.037 0.117 0.000 0.620 234 A CB -0.859 18.185 19.000 0.073 0.000 0.822 234 A HN 0.820 nan 8.150 nan 0.000 0.443 235 A N -0.606 122.267 122.820 0.089 0.000 1.908 235 A HA -0.035 4.286 4.320 0.000 0.000 0.218 235 A C 2.251 179.876 177.584 0.068 0.000 1.181 235 A CA 1.881 53.959 52.037 0.067 0.000 0.627 235 A CB -0.970 18.057 19.000 0.046 0.000 0.818 235 A HN 0.390 nan 8.150 nan 0.000 0.445 236 V N -1.175 118.786 119.914 0.078 0.000 2.295 236 V HA -0.227 3.893 4.120 0.000 0.000 0.246 236 V C 2.240 178.386 176.094 0.087 0.000 1.049 236 V CA 2.127 64.469 62.300 0.070 0.000 1.024 236 V CB -0.914 30.946 31.823 0.062 0.000 0.648 236 V HN 0.637 nan 8.190 nan 0.000 0.447 237 F N 0.630 120.593 119.950 0.021 0.000 2.046 237 F HA -0.223 4.304 4.527 0.000 0.000 0.297 237 F C 2.105 177.923 175.800 0.030 0.000 1.123 237 F CA 1.834 59.849 58.000 0.024 0.000 1.199 237 F CB -0.572 38.437 39.000 0.015 0.000 0.972 237 F HN 0.017 nan 8.300 nan 0.000 0.474 238 L N -0.325 120.812 121.223 -0.143 0.000 2.189 238 L HA -0.256 4.084 4.340 0.000 0.000 0.214 238 L C 2.051 178.809 176.870 -0.187 0.000 1.097 238 L CA 1.491 56.204 54.840 -0.212 0.000 0.764 238 L CB -0.722 41.321 42.059 -0.026 0.000 0.900 238 L HN 0.139 nan 8.230 nan 0.000 0.436 239 S N -1.105 114.545 115.700 -0.084 0.000 2.575 239 S HA 0.030 4.500 4.470 0.000 0.000 0.215 239 S C 0.861 175.508 174.600 0.078 0.000 0.966 239 S CA 0.087 58.306 58.200 0.030 0.000 0.911 239 S CB -0.036 63.212 63.200 0.080 0.000 0.780 239 S HN 0.531 nan 8.310 nan 0.000 0.514 240 S N 1.058 116.707 115.700 -0.085 0.000 2.669 240 S HA 0.671 5.141 4.470 0.000 0.000 0.270 240 S C 1.274 175.877 174.600 0.004 0.000 1.225 240 S CA -0.244 57.931 58.200 -0.042 0.000 0.991 240 S CB 1.274 64.396 63.200 -0.130 0.000 0.987 240 S HN 0.165 nan 8.310 nan 0.000 0.552 241 A N 0.918 123.787 122.820 0.082 0.000 2.067 241 A HA 0.303 4.623 4.320 0.000 0.000 0.219 241 A C 2.087 179.677 177.584 0.010 0.000 1.158 241 A CA 1.222 53.333 52.037 0.124 0.000 0.661 241 A CB -1.345 17.729 19.000 0.123 0.000 0.801 241 A HN 1.367 nan 8.150 nan 0.000 0.452 242 A N -1.065 121.723 122.820 -0.053 0.000 2.235 242 A HA 0.479 4.799 4.320 0.000 0.000 0.208 242 A C 1.653 179.156 177.584 -0.135 0.000 1.172 242 A CA 1.062 53.074 52.037 -0.040 0.000 0.786 242 A CB -0.436 18.601 19.000 0.063 0.000 0.804 242 A HN 0.970 nan 8.150 nan 0.000 0.479 243 A N -0.998 121.671 122.820 -0.252 0.000 2.508 243 A HA 0.260 4.580 4.320 0.000 0.000 0.257 243 A C 1.056 178.529 177.584 -0.186 0.000 1.226 243 A CA 0.435 52.307 52.037 -0.274 0.000 0.947 243 A CB 0.018 18.727 19.000 -0.485 0.000 1.079 243 A HN 0.267 nan 8.150 nan 0.000 0.531 244 D N 0.483 120.792 120.400 -0.151 0.000 2.157 244 D HA -0.172 4.468 4.640 0.000 0.000 0.191 244 D C 0.967 177.182 176.300 -0.141 0.000 1.004 244 D CA 1.340 55.237 54.000 -0.171 0.000 0.854 244 D CB 0.067 40.809 40.800 -0.096 0.000 0.936 244 D HN 0.289 nan 8.370 nan 0.000 0.446 245 Q N -0.611 119.137 119.800 -0.087 0.000 2.228 245 Q HA 0.209 4.549 4.340 0.000 0.000 0.211 245 Q C 0.122 176.090 176.000 -0.054 0.000 0.890 245 Q CA -0.109 55.656 55.803 -0.064 0.000 0.953 245 Q CB 0.024 28.741 28.738 -0.035 0.000 1.053 245 Q HN 0.365 nan 8.270 nan 0.000 0.471 246 M N 0.425 119.981 119.600 -0.073 0.000 2.114 246 M HA 0.406 4.886 4.480 0.000 0.000 0.332 246 M C -1.012 175.244 176.300 -0.073 0.000 1.014 246 M CA 0.004 55.275 55.300 -0.049 0.000 0.956 246 M CB 1.407 33.991 32.600 -0.027 0.000 1.551 246 M HN 0.001 nan 8.290 nan 0.000 0.427 247 T N 1.973 116.493 114.554 -0.057 0.000 2.830 247 T HA 0.540 4.890 4.350 0.000 0.000 0.322 247 T C 0.425 175.095 174.700 -0.049 0.000 1.501 247 T CA 0.546 62.606 62.100 -0.067 0.000 1.036 247 T CB 1.292 70.108 68.868 -0.087 0.000 1.379 247 T HN 1.081 nan 8.240 nan 0.000 0.493 248 G N 1.595 110.365 108.800 -0.050 0.000 2.212 248 G HA2 -0.211 3.749 3.960 0.000 0.000 0.267 248 G HA3 -0.211 3.749 3.960 0.000 0.000 0.267 248 G C 0.382 175.259 174.900 -0.039 0.000 1.002 248 G CA 1.212 46.286 45.100 -0.043 0.000 0.729 248 G HN 1.050 nan 8.290 nan 0.000 0.517 249 T N -0.673 113.860 114.554 -0.036 0.000 2.919 249 T HA 0.775 5.125 4.350 0.000 0.000 0.282 249 T C 0.515 175.194 174.700 -0.036 0.000 1.020 249 T CA 0.660 62.741 62.100 -0.032 0.000 0.994 249 T CB 1.361 70.219 68.868 -0.017 0.000 1.180 249 T HN 0.826 nan 8.240 nan 0.000 0.566 250 T N 0.613 115.144 114.554 -0.038 0.000 2.912 250 T HA 0.703 5.053 4.350 0.000 0.000 0.288 250 T C -0.852 173.832 174.700 -0.027 0.000 1.030 250 T CA -0.829 61.243 62.100 -0.047 0.000 1.020 250 T CB 1.147 69.968 68.868 -0.078 0.000 1.056 250 T HN 0.496 nan 8.240 nan 0.000 0.480 251 L N 1.933 123.143 121.223 -0.022 0.000 2.345 251 L HA 0.515 4.855 4.340 0.000 0.000 0.274 251 L C -0.512 176.342 176.870 -0.027 0.000 0.999 251 L CA -0.499 54.338 54.840 -0.005 0.000 0.849 251 L CB 1.506 43.586 42.059 0.035 0.000 1.220 251 L HN 0.782 nan 8.230 nan 0.000 0.422 252 S N 6.054 121.732 115.700 -0.036 0.000 2.430 252 S HA 0.476 4.946 4.470 0.000 0.000 0.289 252 S C -0.107 174.479 174.600 -0.023 0.000 1.143 252 S CA -0.395 57.776 58.200 -0.047 0.000 1.067 252 S CB 0.507 63.673 63.200 -0.058 0.000 0.964 252 S HN 0.461 nan 8.310 nan 0.000 0.485 253 L N 4.622 125.835 121.223 -0.017 0.000 2.426 253 L HA 0.382 4.722 4.340 0.000 0.000 0.255 253 L C -0.200 176.693 176.870 0.038 0.000 1.080 253 L CA -0.338 54.511 54.840 0.015 0.000 0.960 253 L CB 0.238 42.311 42.059 0.025 0.000 1.326 253 L HN 0.645 nan 8.230 nan 0.000 0.441 254 D N -0.635 119.803 120.400 0.063 0.000 2.594 254 D HA 0.093 4.733 4.640 0.000 0.000 0.256 254 D C 1.015 177.426 176.300 0.186 0.000 1.393 254 D CA -0.053 54.035 54.000 0.146 0.000 0.797 254 D CB 0.580 41.458 40.800 0.130 0.000 1.110 254 D HN 0.365 nan 8.370 nan 0.000 0.495 255 G N 0.345 109.211 108.800 0.110 0.000 2.395 255 G HA2 0.046 4.006 3.960 0.000 0.000 0.300 255 G HA3 0.046 4.006 3.960 0.000 0.000 0.300 255 G C 1.265 176.217 174.900 0.087 0.000 0.998 255 G CA 0.788 45.936 45.100 0.081 0.000 1.046 255 G HN 1.473 nan 8.290 nan 0.000 0.513 256 G N -1.821 107.041 108.800 0.103 0.000 2.234 256 G HA2 -0.337 3.623 3.960 0.000 0.000 0.235 256 G HA3 -0.337 3.623 3.960 0.000 0.000 0.235 256 G C 1.391 176.394 174.900 0.172 0.000 0.997 256 G CA 0.910 46.070 45.100 0.100 0.000 0.623 256 G HN 1.192 nan 8.290 nan 0.000 0.514 257 W N 2.628 123.931 121.300 0.004 0.000 2.290 257 W HA -0.243 4.417 4.660 0.000 0.000 0.328 257 W C 2.438 178.959 176.519 0.003 0.000 1.272 257 W CA 3.861 61.212 57.345 0.009 0.000 1.262 257 W CB -1.224 28.234 29.460 -0.004 0.000 1.151 257 W HN 0.625 nan 8.180 nan 0.000 0.473 258 T N -1.300 113.435 114.554 0.301 0.000 3.113 258 T HA 0.280 4.630 4.350 0.000 0.000 0.256 258 T C 1.854 176.621 174.700 0.112 0.000 1.131 258 T CA 0.917 63.108 62.100 0.152 0.000 1.074 258 T CB -0.495 68.375 68.868 0.004 0.000 0.944 258 T HN 0.142 nan 8.240 nan 0.000 0.516 259 A N 2.304 125.189 122.820 0.109 0.000 2.014 259 A HA 0.140 4.460 4.320 0.000 0.000 0.218 259 A C 1.592 179.217 177.584 0.068 0.000 1.163 259 A CA 0.282 52.360 52.037 0.069 0.000 0.652 259 A CB -0.298 18.736 19.000 0.056 0.000 0.808 259 A HN 0.760 nan 8.150 nan 0.000 0.449 260 R N 0.000 120.553 120.500 0.089 0.000 2.786 260 R HA 0.000 4.340 4.340 0.000 0.000 0.208 260 R CA 0.000 56.142 56.100 0.070 0.000 0.921 260 R CB 0.000 30.329 30.300 0.048 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535