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 2x7f_1_A DATA FIRST_RESID 15 DATA SEQUENCE LSALRDPAGI FELVELVGNG TYGQVYKGRH VKTGQLAAIK VMDVTGDEEE DATA SEQUENCE EIKQEINMLK KYSHHRNIAT YYGAFIKKNX XGMDDQLWLV MEFCGAGSVT DATA SEQUENCE DLIKNTKGNT LKEEWIAYIC REILRGLSHL HQHKVIHRDI KGQNVLLTEN DATA SEQUENCE AEVKLVDFGV SAXXXXXXXX XXXXXGTPYW MAPEVIAXXX XXXXXYDFKS DATA SEQUENCE DLWSLGITAI EMAEGAPPLC DMHPMRALFL IPRNPAPRLK SKKWSKKFQS DATA SEQUENCE FIESCLVKNH SQRPATEQLM KHPFIRDQPN ERQVRIQLKD HIDRTKKKR 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 15 L HA 0.000 nan 4.340 nan 0.000 0.249 15 L C 0.000 176.869 176.870 -0.002 0.000 1.165 15 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 15 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 16 S N 1.419 117.121 115.700 0.004 0.000 2.641 16 S HA 0.230 4.698 4.470 -0.002 0.000 0.239 16 S C 1.416 176.020 174.600 0.007 0.000 0.972 16 S CA 1.138 59.343 58.200 0.009 0.000 0.954 16 S CB -0.124 63.086 63.200 0.016 0.000 0.767 16 S HN 1.964 nan 8.310 nan 0.000 0.539 17 A N 1.569 124.390 122.820 0.001 0.000 3.126 17 A HA 0.517 4.836 4.320 -0.002 0.000 0.268 17 A C 0.167 177.747 177.584 -0.005 0.000 1.605 17 A CA -0.370 51.667 52.037 0.000 0.000 1.305 17 A CB -0.350 18.650 19.000 0.000 0.000 1.160 17 A HN 0.399 nan 8.150 nan 0.000 0.609 18 L N 0.166 121.385 121.223 -0.008 0.000 2.400 18 L HA 0.462 4.800 4.340 -0.002 0.000 0.264 18 L C 1.022 177.895 176.870 0.006 0.000 1.061 18 L CA -1.095 53.729 54.840 -0.027 0.000 0.799 18 L CB 0.775 42.803 42.059 -0.051 0.000 1.240 18 L HN 0.379 nan 8.230 nan 0.000 0.461 19 R N -0.641 119.876 120.500 0.027 0.000 2.560 19 R HA 0.135 4.473 4.340 -0.002 0.000 0.270 19 R C -0.468 175.954 176.300 0.203 0.000 1.074 19 R CA -0.806 55.370 56.100 0.126 0.000 1.140 19 R CB 0.595 31.016 30.300 0.201 0.000 1.073 19 R HN 0.639 nan 8.270 nan 0.000 0.527 20 D N 1.446 121.895 120.400 0.082 0.000 2.350 20 D HA 0.125 4.764 4.640 -0.002 0.000 0.249 20 D C -1.321 174.892 176.300 -0.146 0.000 1.119 20 D CA -1.824 52.142 54.000 -0.057 0.000 0.886 20 D CB 1.672 42.413 40.800 -0.098 0.000 1.195 20 D HN 0.217 nan 8.370 nan 0.000 0.437 21 P HA 0.013 nan 4.420 nan 0.000 0.233 21 P C 0.129 177.143 177.300 -0.478 0.000 1.167 21 P CA 0.085 62.715 63.100 -0.782 0.000 0.770 21 P CB 0.008 30.936 31.700 -1.287 0.000 0.837 22 A N 0.720 123.337 122.820 -0.338 0.000 2.573 22 A HA 0.320 4.639 4.320 -0.002 0.000 0.250 22 A C 1.651 179.131 177.584 -0.174 0.000 1.049 22 A CA 0.901 52.813 52.037 -0.208 0.000 0.767 22 A CB -1.413 17.496 19.000 -0.153 0.000 0.965 22 A HN 0.409 nan 8.150 nan 0.000 0.514 23 G N 1.643 110.347 108.800 -0.160 0.000 2.234 23 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.260 23 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.260 23 G C 0.716 175.472 174.900 -0.240 0.000 0.987 23 G CA 0.828 45.829 45.100 -0.165 0.000 0.625 23 G HN 0.777 nan 8.290 nan 0.000 0.532 24 I N -1.358 119.039 120.570 -0.289 0.000 2.900 24 I HA 0.450 4.619 4.170 -0.002 0.000 0.251 24 I C 0.686 176.431 176.117 -0.620 0.000 1.102 24 I CA 0.460 61.498 61.300 -0.435 0.000 1.457 24 I CB 0.127 37.952 38.000 -0.292 0.000 1.285 24 I HN 0.065 nan 8.210 nan 0.000 0.459 25 F N 0.859 120.653 119.950 -0.259 0.000 2.540 25 F HA 0.370 4.896 4.527 -0.002 0.000 0.317 25 F C -0.342 175.502 175.800 0.074 0.000 1.104 25 F CA -0.826 57.136 58.000 -0.064 0.000 0.913 25 F CB 1.755 40.765 39.000 0.016 0.000 1.170 25 F HN -0.023 nan 8.300 nan 0.000 0.450 26 E N 3.315 123.667 120.200 0.253 0.000 2.222 26 E HA 0.607 4.955 4.350 -0.002 0.000 0.267 26 E C -1.619 175.027 176.600 0.076 0.000 0.884 26 E CA -0.919 55.580 56.400 0.164 0.000 0.764 26 E CB 2.179 31.906 29.700 0.044 0.000 1.169 26 E HN 0.510 nan 8.360 nan 0.000 0.413 27 L N 3.238 124.439 121.223 -0.037 0.000 2.380 27 L HA 0.174 4.513 4.340 -0.002 0.000 0.273 27 L C 0.508 177.333 176.870 -0.075 0.000 1.138 27 L CA -0.449 54.274 54.840 -0.194 0.000 0.832 27 L CB 1.017 42.776 42.059 -0.501 0.000 1.124 27 L HN 0.626 nan 8.230 nan 0.000 0.454 28 V N 1.067 120.960 119.914 -0.034 0.000 2.721 28 V HA 0.241 4.359 4.120 -0.002 0.000 0.236 28 V C 0.705 176.823 176.094 0.040 0.000 1.116 28 V CA 1.278 63.574 62.300 -0.008 0.000 1.148 28 V CB 0.464 32.264 31.823 -0.038 0.000 0.886 28 V HN 0.877 nan 8.190 nan 0.000 0.490 29 E N -0.206 120.042 120.200 0.081 0.000 2.392 29 E HA 0.657 5.006 4.350 -0.002 0.000 0.279 29 E C -1.249 175.427 176.600 0.126 0.000 0.964 29 E CA -0.667 55.795 56.400 0.104 0.000 0.777 29 E CB 1.714 31.444 29.700 0.050 0.000 1.249 29 E HN 0.247 nan 8.360 nan 0.000 0.449 30 L N 2.090 123.325 121.223 0.019 0.000 2.331 30 L HA 0.542 4.881 4.340 -0.002 0.000 0.278 30 L C 1.161 177.955 176.870 -0.127 0.000 1.106 30 L CA 0.637 55.309 54.840 -0.280 0.000 0.824 30 L CB 1.454 43.274 42.059 -0.398 0.000 1.142 30 L HN 0.824 nan 8.230 nan 0.000 0.443 31 V N 1.424 121.269 119.914 -0.115 0.000 3.219 31 V HA 0.601 4.720 4.120 -0.002 0.000 0.240 31 V C 0.653 176.745 176.094 -0.004 0.000 1.222 31 V CA 0.597 62.894 62.300 -0.005 0.000 1.181 31 V CB -0.193 31.695 31.823 0.108 0.000 0.941 31 V HN 0.757 nan 8.190 nan 0.000 0.471 32 G N 0.416 109.202 108.800 -0.022 0.000 2.482 32 G HA2 0.612 4.571 3.960 -0.002 0.000 0.317 32 G HA3 0.612 4.571 3.960 -0.002 0.000 0.317 32 G C -1.399 173.563 174.900 0.102 0.000 1.241 32 G CA -0.549 44.623 45.100 0.120 0.000 0.967 32 G HN 0.175 nan 8.290 nan 0.000 0.482 33 N N 0.042 118.818 118.700 0.127 0.000 2.884 33 N HA 0.398 5.137 4.740 -0.002 0.000 0.211 33 N C 0.185 175.625 175.510 -0.117 0.000 1.442 33 N CA 0.147 53.198 53.050 0.002 0.000 0.757 33 N CB 0.904 39.370 38.487 -0.034 0.000 1.461 33 N HN 0.838 nan 8.380 nan 0.000 0.557 34 G N -1.055 107.541 108.800 -0.340 0.000 3.247 34 G HA2 0.512 4.471 3.960 -0.002 0.000 0.226 34 G HA3 0.512 4.471 3.960 -0.002 0.000 0.226 34 G C 0.918 175.510 174.900 -0.513 0.000 1.220 34 G CA 0.334 45.082 45.100 -0.588 0.000 0.875 34 G HN 0.198 nan 8.290 nan 0.000 0.606 35 T N -0.843 113.387 114.554 -0.541 0.000 2.929 35 T HA -0.007 4.342 4.350 -0.002 0.000 0.271 35 T C 1.858 176.461 174.700 -0.162 0.000 1.085 35 T CA 2.229 64.162 62.100 -0.278 0.000 1.125 35 T CB -0.645 68.098 68.868 -0.208 0.000 0.874 35 T HN 0.554 nan 8.240 nan 0.000 0.494 36 Y N 0.335 120.618 120.300 -0.028 0.000 2.544 36 Y HA 0.435 4.984 4.550 -0.002 0.000 0.286 36 Y C 1.293 177.190 175.900 -0.005 0.000 1.141 36 Y CA -0.834 57.257 58.100 -0.015 0.000 1.299 36 Y CB -0.907 37.543 38.460 -0.016 0.000 1.030 36 Y HN 0.465 nan 8.280 nan 0.000 0.543 37 G N 0.000 108.901 108.800 0.167 0.000 2.451 37 G HA2 0.136 4.095 3.960 -0.002 0.000 0.208 37 G HA3 0.136 4.095 3.960 -0.002 0.000 0.208 37 G C -0.694 174.289 174.900 0.139 0.000 1.248 37 G CA -0.310 44.864 45.100 0.122 0.000 0.989 37 G HN 0.726 nan 8.290 nan 0.000 0.559 38 Q N -0.772 119.072 119.800 0.073 0.000 2.406 38 Q HA 0.673 5.012 4.340 -0.002 0.000 0.242 38 Q C 0.033 175.995 176.000 -0.065 0.000 1.036 38 Q CA 0.056 55.844 55.803 -0.026 0.000 0.904 38 Q CB 1.137 29.868 28.738 -0.012 0.000 1.244 38 Q HN 1.867 nan 8.270 nan 0.000 0.478 39 V N 2.903 122.737 119.914 -0.135 0.000 2.435 39 V HA 0.614 4.733 4.120 -0.002 0.000 0.290 39 V C -0.867 175.061 176.094 -0.278 0.000 1.030 39 V CA -0.816 61.410 62.300 -0.124 0.000 0.881 39 V CB 0.813 32.564 31.823 -0.120 0.000 0.983 39 V HN 0.877 nan 8.190 nan 0.000 0.445 40 Y N 2.182 122.421 120.300 -0.101 0.000 2.509 40 Y HA 0.474 5.023 4.550 -0.002 0.000 0.341 40 Y C 0.352 176.191 175.900 -0.102 0.000 1.038 40 Y CA -0.929 57.103 58.100 -0.115 0.000 1.089 40 Y CB 1.669 39.998 38.460 -0.219 0.000 1.241 40 Y HN 0.478 nan 8.280 nan 0.000 0.468 41 K N 1.593 122.022 120.400 0.048 0.000 2.284 41 K HA 0.524 4.843 4.320 -0.002 0.000 0.287 41 K C -0.144 176.361 176.600 -0.158 0.000 1.081 41 K CA -0.181 55.992 56.287 -0.190 0.000 0.910 41 K CB 0.131 32.481 32.500 -0.250 0.000 1.088 41 K HN 0.903 nan 8.250 nan 0.000 0.478 42 G N 3.107 111.806 108.800 -0.169 0.000 2.509 42 G HA2 0.454 4.413 3.960 -0.002 0.000 0.328 42 G HA3 0.454 4.413 3.960 -0.002 0.000 0.328 42 G C -1.314 173.597 174.900 0.020 0.000 1.194 42 G CA -0.794 44.279 45.100 -0.045 0.000 0.967 42 G HN 0.641 nan 8.290 nan 0.000 0.488 43 R N -0.556 120.028 120.500 0.140 0.000 2.574 43 R HA 0.241 4.580 4.340 -0.002 0.000 0.288 43 R C -1.133 175.240 176.300 0.123 0.000 1.004 43 R CA -0.742 55.425 56.100 0.113 0.000 0.895 43 R CB 1.350 31.655 30.300 0.009 0.000 1.191 43 R HN 0.730 nan 8.270 nan 0.000 0.444 44 H N 4.914 123.926 119.070 -0.096 0.000 2.878 44 H HA 0.059 4.614 4.556 -0.002 0.000 0.290 44 H C 0.829 175.969 175.328 -0.315 0.000 1.065 44 H CA 0.091 55.821 56.048 -0.529 0.000 1.477 44 H CB 1.186 30.658 29.762 -0.484 0.000 1.484 44 H HN 0.451 nan 8.280 nan 0.000 0.504 45 V N 5.130 124.656 119.914 -0.646 0.000 2.231 45 V HA -0.316 3.803 4.120 -0.002 0.000 0.248 45 V C 2.615 178.506 176.094 -0.338 0.000 1.054 45 V CA 2.110 64.169 62.300 -0.402 0.000 1.015 45 V CB -0.630 30.987 31.823 -0.344 0.000 0.638 45 V HN 0.524 nan 8.190 nan 0.000 0.444 46 K N -0.139 119.979 120.400 -0.470 0.000 2.148 46 K HA -0.128 4.191 4.320 -0.002 0.000 0.204 46 K C 2.299 178.866 176.600 -0.054 0.000 1.050 46 K CA 1.631 57.788 56.287 -0.215 0.000 0.942 46 K CB -0.677 31.719 32.500 -0.172 0.000 0.724 46 K HN 0.945 nan 8.250 nan 0.000 0.446 47 T N -4.758 109.851 114.554 0.091 0.000 3.023 47 T HA 0.270 4.619 4.350 -0.002 0.000 0.249 47 T C 1.651 176.376 174.700 0.041 0.000 1.050 47 T CA 0.935 63.095 62.100 0.100 0.000 1.088 47 T CB 0.542 69.484 68.868 0.125 0.000 0.946 47 T HN 0.538 nan 8.240 nan 0.000 0.480 48 G N 1.393 110.210 108.800 0.028 0.000 2.159 48 G HA2 -0.214 3.744 3.960 -0.002 0.000 0.256 48 G HA3 -0.214 3.744 3.960 -0.002 0.000 0.256 48 G C -0.068 174.848 174.900 0.027 0.000 0.977 48 G CA -0.069 45.034 45.100 0.005 0.000 0.652 48 G HN 0.633 nan 8.290 nan 0.000 0.531 49 Q N -0.019 119.813 119.800 0.053 0.000 2.327 49 Q HA 0.549 4.888 4.340 -0.002 0.000 0.254 49 Q C 1.024 177.081 176.000 0.094 0.000 0.952 49 Q CA -0.061 55.774 55.803 0.053 0.000 0.884 49 Q CB 1.105 29.846 28.738 0.006 0.000 1.224 49 Q HN 0.529 nan 8.270 nan 0.000 0.422 50 L N 1.033 122.303 121.223 0.078 0.000 2.395 50 L HA 0.651 4.990 4.340 -0.002 0.000 0.269 50 L C 0.139 177.096 176.870 0.145 0.000 1.133 50 L CA -0.510 54.337 54.840 0.012 0.000 0.812 50 L CB 0.944 42.901 42.059 -0.171 0.000 1.125 50 L HN 0.642 nan 8.230 nan 0.000 0.452 51 A N 1.669 124.538 122.820 0.082 0.000 2.587 51 A HA 0.840 5.159 4.320 -0.002 0.000 0.293 51 A C -1.096 176.533 177.584 0.075 0.000 1.087 51 A CA -0.538 51.632 52.037 0.222 0.000 0.692 51 A CB 1.611 20.799 19.000 0.313 0.000 1.291 51 A HN 0.713 nan 8.150 nan 0.000 0.407 52 A N 1.201 124.118 122.820 0.161 0.000 2.260 52 A HA 0.673 4.992 4.320 -0.002 0.000 0.308 52 A C -0.520 177.057 177.584 -0.011 0.000 1.254 52 A CA -0.213 51.902 52.037 0.130 0.000 0.874 52 A CB -0.325 18.768 19.000 0.155 0.000 1.153 52 A HN 0.677 nan 8.150 nan 0.000 0.527 53 I N 2.779 123.321 120.570 -0.046 0.000 2.355 53 I HA 0.270 4.439 4.170 -0.002 0.000 0.288 53 I C 0.307 176.387 176.117 -0.062 0.000 0.999 53 I CA -0.383 60.847 61.300 -0.115 0.000 1.163 53 I CB 1.587 39.412 38.000 -0.292 0.000 1.316 53 I HN 0.617 nan 8.210 nan 0.000 0.454 54 K N 6.424 126.809 120.400 -0.026 0.000 2.262 54 K HA 0.453 4.772 4.320 -0.002 0.000 0.282 54 K C -1.053 175.562 176.600 0.026 0.000 1.066 54 K CA -0.428 55.871 56.287 0.019 0.000 0.901 54 K CB 1.106 33.629 32.500 0.038 0.000 1.089 54 K HN 0.402 nan 8.250 nan 0.000 0.476 55 V N 4.716 124.655 119.914 0.041 0.000 2.350 55 V HA 0.523 4.642 4.120 -0.002 0.000 0.276 55 V C 0.388 176.556 176.094 0.124 0.000 1.028 55 V CA -0.404 61.914 62.300 0.031 0.000 0.860 55 V CB 0.922 32.691 31.823 -0.090 0.000 0.990 55 V HN 0.882 nan 8.190 nan 0.000 0.453 56 M N 2.267 121.961 119.600 0.156 0.000 2.393 56 M HA 0.661 5.139 4.480 -0.002 0.000 0.299 56 M C -0.686 175.699 176.300 0.141 0.000 1.103 56 M CA -0.981 54.400 55.300 0.135 0.000 0.910 56 M CB 1.444 34.115 32.600 0.118 0.000 1.659 56 M HN 0.614 nan 8.290 nan 0.000 0.445 57 D N 3.159 123.627 120.400 0.113 0.000 2.358 57 D HA 0.492 5.131 4.640 -0.002 0.000 0.258 57 D C 0.355 176.707 176.300 0.086 0.000 1.223 57 D CA 0.554 54.614 54.000 0.100 0.000 0.886 57 D CB 1.046 41.895 40.800 0.081 0.000 1.120 57 D HN 0.943 nan 8.370 nan 0.000 0.482 58 V N 2.699 122.664 119.914 0.086 0.000 2.389 58 V HA 0.325 4.444 4.120 -0.002 0.000 0.264 58 V C 0.975 177.102 176.094 0.054 0.000 1.049 58 V CA -0.003 62.339 62.300 0.070 0.000 0.932 58 V CB 0.405 32.271 31.823 0.073 0.000 1.011 58 V HN 0.477 nan 8.190 nan 0.000 0.475 59 T N 3.534 118.116 114.554 0.047 0.000 2.876 59 T HA 0.611 4.960 4.350 -0.002 0.000 0.277 59 T C 1.477 176.196 174.700 0.032 0.000 0.997 59 T CA 0.319 62.442 62.100 0.038 0.000 0.966 59 T CB 1.428 70.318 68.868 0.036 0.000 1.312 59 T HN 0.782 nan 8.240 nan 0.000 0.598 60 G N -0.304 108.512 108.800 0.027 0.000 2.425 60 G HA2 -0.011 3.947 3.960 -0.002 0.000 0.213 60 G HA3 -0.011 3.947 3.960 -0.002 0.000 0.213 60 G C 1.421 176.335 174.900 0.022 0.000 1.201 60 G CA 1.224 46.338 45.100 0.023 0.000 0.799 60 G HN 0.875 nan 8.290 nan 0.000 0.534 61 D N 0.621 121.034 120.400 0.022 0.000 2.095 61 D HA 0.113 4.752 4.640 -0.002 0.000 0.192 61 D C 1.667 177.981 176.300 0.023 0.000 0.990 61 D CA 1.839 55.851 54.000 0.021 0.000 0.836 61 D CB -1.216 39.596 40.800 0.020 0.000 0.979 61 D HN 0.677 nan 8.370 nan 0.000 0.447 62 E N -0.463 119.753 120.200 0.027 0.000 2.161 62 E HA 0.485 4.834 4.350 -0.002 0.000 0.263 62 E C 0.539 177.159 176.600 0.034 0.000 1.185 62 E CA 0.869 57.288 56.400 0.031 0.000 0.938 62 E CB -0.835 28.886 29.700 0.036 0.000 1.023 62 E HN 0.982 nan 8.360 nan 0.000 0.433 63 E N 0.394 120.612 120.200 0.030 0.000 2.756 63 E HA 0.257 4.606 4.350 -0.002 0.000 0.218 63 E C 1.877 178.491 176.600 0.024 0.000 1.042 63 E CA 1.231 57.648 56.400 0.029 0.000 1.713 63 E CB -0.868 28.847 29.700 0.024 0.000 2.443 63 E HN 0.774 nan 8.360 nan 0.000 1.080 64 E N 0.635 120.847 120.200 0.021 0.000 2.072 64 E HA -0.037 4.312 4.350 -0.002 0.000 0.191 64 E C 2.266 178.877 176.600 0.019 0.000 0.985 64 E CA 2.665 59.075 56.400 0.017 0.000 0.801 64 E CB -1.194 28.515 29.700 0.015 0.000 0.750 64 E HN 0.889 nan 8.360 nan 0.000 0.452 65 E N -0.090 120.125 120.200 0.024 0.000 2.106 65 E HA 0.117 4.466 4.350 -0.002 0.000 0.192 65 E C 2.414 179.034 176.600 0.032 0.000 0.984 65 E CA 2.285 58.702 56.400 0.028 0.000 0.806 65 E CB -1.286 28.432 29.700 0.031 0.000 0.750 65 E HN 1.161 nan 8.360 nan 0.000 0.458 66 I N 1.287 121.878 120.570 0.036 0.000 2.286 66 I HA 0.161 4.329 4.170 -0.002 0.000 0.245 66 I C 2.953 179.086 176.117 0.027 0.000 1.104 66 I CA 2.816 64.141 61.300 0.042 0.000 1.397 66 I CB -1.805 36.227 38.000 0.054 0.000 1.072 66 I HN 0.648 nan 8.210 nan 0.000 0.417 67 K N -0.426 119.984 120.400 0.017 0.000 2.097 67 K HA -0.190 4.129 4.320 -0.002 0.000 0.206 67 K C 2.245 178.835 176.600 -0.016 0.000 1.049 67 K CA 1.854 58.141 56.287 -0.001 0.000 0.933 67 K CB -1.337 31.163 32.500 0.001 0.000 0.717 67 K HN 0.697 nan 8.250 nan 0.000 0.442 68 Q N -0.359 119.439 119.800 -0.002 0.000 2.119 68 Q HA -0.138 4.201 4.340 -0.002 0.000 0.201 68 Q C 2.258 178.255 176.000 -0.006 0.000 0.972 68 Q CA 1.990 57.793 55.803 0.000 0.000 0.847 68 Q CB -0.157 28.592 28.738 0.017 0.000 0.903 68 Q HN 0.890 nan 8.270 nan 0.000 0.433 69 E N -0.531 119.672 120.200 0.004 0.000 2.077 69 E HA -0.155 4.194 4.350 -0.002 0.000 0.193 69 E C 1.976 178.532 176.600 -0.073 0.000 0.989 69 E CA 1.481 57.886 56.400 0.008 0.000 0.800 69 E CB -0.222 29.506 29.700 0.047 0.000 0.746 69 E HN 0.598 nan 8.360 nan 0.000 0.452 70 I N 1.135 121.645 120.570 -0.100 0.000 2.179 70 I HA -0.312 3.857 4.170 -0.002 0.000 0.242 70 I C 1.961 177.859 176.117 -0.364 0.000 1.088 70 I CA 1.609 62.762 61.300 -0.244 0.000 1.357 70 I CB -0.417 37.499 38.000 -0.139 0.000 1.051 70 I HN 0.151 nan 8.210 nan 0.000 0.409 71 N N 0.339 118.908 118.700 -0.218 0.000 2.104 71 N HA -0.172 4.567 4.740 -0.002 0.000 0.190 71 N C 1.904 177.272 175.510 -0.237 0.000 1.024 71 N CA 1.263 54.188 53.050 -0.209 0.000 0.853 71 N CB -0.137 38.280 38.487 -0.117 0.000 1.008 71 N HN 0.236 nan 8.380 nan 0.000 0.424 72 M N 0.353 119.865 119.600 -0.147 0.000 2.080 72 M HA -0.125 4.354 4.480 -0.002 0.000 0.260 72 M C 2.022 178.165 176.300 -0.261 0.000 1.068 72 M CA 1.403 56.667 55.300 -0.059 0.000 1.109 72 M CB -0.821 31.775 32.600 -0.006 0.000 1.342 72 M HN 0.214 nan 8.290 nan 0.000 0.405 73 L N -0.711 120.286 121.223 -0.376 0.000 2.056 73 L HA -0.214 4.124 4.340 -0.002 0.000 0.207 73 L C 2.785 179.378 176.870 -0.463 0.000 1.078 73 L CA 1.212 55.783 54.840 -0.449 0.000 0.749 73 L CB -0.775 41.064 42.059 -0.366 0.000 0.901 73 L HN 0.153 nan 8.230 nan 0.000 0.433 74 K N -0.206 119.844 120.400 -0.583 0.000 2.103 74 K HA -0.171 4.148 4.320 -0.002 0.000 0.207 74 K C 2.439 178.960 176.600 -0.132 0.000 1.048 74 K CA 1.465 57.547 56.287 -0.343 0.000 0.930 74 K CB -0.183 32.094 32.500 -0.372 0.000 0.716 74 K HN 0.300 nan 8.250 nan 0.000 0.444 75 K N -1.367 118.812 120.400 -0.368 0.000 2.099 75 K HA 0.101 4.420 4.320 -0.002 0.000 0.203 75 K C 2.043 178.322 176.600 -0.535 0.000 1.047 75 K CA 1.373 57.328 56.287 -0.553 0.000 0.963 75 K CB -0.258 31.596 32.500 -1.076 0.000 0.759 75 K HN 0.639 nan 8.250 nan 0.000 0.451 76 Y N 0.435 120.637 120.300 -0.164 0.000 2.458 76 Y HA 0.213 4.762 4.550 -0.002 0.000 0.256 76 Y C 2.113 177.930 175.900 -0.139 0.000 1.159 76 Y CA 0.195 58.188 58.100 -0.177 0.000 1.261 76 Y CB -0.071 38.228 38.460 -0.268 0.000 1.119 76 Y HN 0.185 nan 8.280 nan 0.000 0.524 77 S N -1.190 114.367 115.700 -0.240 0.000 2.603 77 S HA -0.056 4.413 4.470 -0.002 0.000 0.220 77 S C 0.656 175.035 174.600 -0.368 0.000 0.967 77 S CA 0.103 58.107 58.200 -0.326 0.000 0.920 77 S CB -0.715 62.250 63.200 -0.392 0.000 0.773 77 S HN 0.450 nan 8.310 nan 0.000 0.529 78 H N 1.493 120.565 119.070 0.004 0.000 2.842 78 H HA 0.229 4.784 4.556 -0.002 0.000 0.312 78 H C 0.084 175.366 175.328 -0.076 0.000 1.137 78 H CA 0.173 56.216 56.048 -0.007 0.000 1.176 78 H CB -0.494 29.282 29.762 0.022 0.000 1.361 78 H HN 0.545 nan 8.280 nan 0.000 0.557 79 H N 1.084 119.990 119.070 -0.274 0.000 2.569 79 H HA 0.116 4.671 4.556 -0.002 0.000 0.357 79 H C 1.103 176.325 175.328 -0.176 0.000 1.153 79 H CA -0.617 55.204 56.048 -0.378 0.000 1.193 79 H CB 1.600 30.823 29.762 -0.897 0.000 1.602 79 H HN 0.297 nan 8.280 nan 0.000 0.523 80 R N 2.246 122.446 120.500 -0.500 0.000 2.241 80 R HA -0.083 4.256 4.340 -0.002 0.000 0.224 80 R C 0.131 176.406 176.300 -0.041 0.000 1.101 80 R CA 1.768 57.729 56.100 -0.231 0.000 0.995 80 R CB -0.211 29.934 30.300 -0.258 0.000 0.870 80 R HN 0.440 nan 8.270 nan 0.000 0.463 81 N N 0.046 118.862 118.700 0.194 0.000 2.251 81 N HA 0.276 5.015 4.740 -0.002 0.000 0.217 81 N C -0.937 174.657 175.510 0.140 0.000 1.124 81 N CA -0.098 53.062 53.050 0.182 0.000 0.843 81 N CB 0.652 39.271 38.487 0.220 0.000 1.024 81 N HN 0.092 nan 8.380 nan 0.000 0.501 82 I N 0.442 121.086 120.570 0.124 0.000 2.533 82 I HA 0.377 4.546 4.170 -0.002 0.000 0.290 82 I C -0.409 175.723 176.117 0.026 0.000 1.056 82 I CA -1.122 60.243 61.300 0.108 0.000 1.057 82 I CB 1.901 39.986 38.000 0.143 0.000 1.240 82 I HN -0.095 nan 8.210 nan 0.000 0.423 83 A N 4.316 127.146 122.820 0.017 0.000 2.524 83 A HA 0.358 4.677 4.320 -0.002 0.000 0.250 83 A C 0.332 177.835 177.584 -0.136 0.000 1.078 83 A CA 0.172 52.169 52.037 -0.066 0.000 0.761 83 A CB -0.394 18.565 19.000 -0.068 0.000 1.012 83 A HN 0.689 nan 8.150 nan 0.000 0.500 84 T N 2.852 117.272 114.554 -0.224 0.000 2.901 84 T HA 0.228 4.577 4.350 -0.002 0.000 0.301 84 T C -0.099 174.345 174.700 -0.426 0.000 1.012 84 T CA 0.465 62.386 62.100 -0.297 0.000 1.135 84 T CB 0.107 68.895 68.868 -0.134 0.000 0.936 84 T HN 0.470 nan 8.240 nan 0.000 0.539 85 Y N 2.882 122.957 120.300 -0.376 0.000 2.377 85 Y HA 0.209 4.758 4.550 -0.002 0.000 0.330 85 Y C 0.167 176.068 175.900 0.001 0.000 1.108 85 Y CA -0.493 57.471 58.100 -0.225 0.000 1.308 85 Y CB 0.212 38.575 38.460 -0.162 0.000 1.216 85 Y HN 0.787 nan 8.280 nan 0.000 0.518 86 Y N 3.766 123.744 120.300 -0.537 0.000 2.535 86 Y HA 0.404 4.952 4.550 -0.002 0.000 0.266 86 Y C 1.259 176.830 175.900 -0.549 0.000 1.088 86 Y CA -0.188 57.697 58.100 -0.359 0.000 1.285 86 Y CB 1.127 39.502 38.460 -0.141 0.000 1.166 86 Y HN 0.814 nan 8.280 nan 0.000 0.525 87 G N 0.150 108.366 108.800 -0.973 0.000 2.352 87 G HA2 0.440 4.399 3.960 -0.002 0.000 0.302 87 G HA3 0.440 4.399 3.960 -0.002 0.000 0.302 87 G C -2.159 172.484 174.900 -0.428 0.000 1.370 87 G CA -0.391 44.305 45.100 -0.673 0.000 0.918 87 G HN 0.204 nan 8.290 nan 0.000 0.610 88 A N -0.638 121.997 122.820 -0.309 0.000 2.449 88 A HA 0.974 5.293 4.320 -0.002 0.000 0.302 88 A C -1.417 175.896 177.584 -0.451 0.000 1.048 88 A CA -0.636 51.327 52.037 -0.124 0.000 0.708 88 A CB 1.242 20.301 19.000 0.099 0.000 1.274 88 A HN 1.264 nan 8.150 nan 0.000 0.410 89 F N 0.225 120.227 119.950 0.087 0.000 2.599 89 F HA 0.653 5.179 4.527 -0.002 0.000 0.311 89 F C -0.210 175.560 175.800 -0.049 0.000 1.076 89 F CA -0.533 57.461 58.000 -0.010 0.000 0.937 89 F CB 2.203 41.143 39.000 -0.101 0.000 1.282 89 F HN 0.363 nan 8.300 nan 0.000 0.460 90 I N 2.255 122.871 120.570 0.078 0.000 2.410 90 I HA 0.266 4.435 4.170 -0.002 0.000 0.286 90 I C -0.492 175.566 176.117 -0.099 0.000 1.009 90 I CA -0.816 60.487 61.300 0.006 0.000 1.111 90 I CB 1.724 39.740 38.000 0.028 0.000 1.262 90 I HN 0.404 nan 8.210 nan 0.000 0.443 91 K N 6.420 126.713 120.400 -0.178 0.000 2.250 91 K HA 0.280 4.599 4.320 -0.002 0.000 0.285 91 K C 0.006 176.564 176.600 -0.071 0.000 1.097 91 K CA -0.227 55.929 56.287 -0.219 0.000 0.913 91 K CB 0.696 33.033 32.500 -0.272 0.000 1.179 91 K HN 0.679 nan 8.250 nan 0.000 0.462 92 K N 3.277 123.640 120.400 -0.062 0.000 2.368 92 K HA 0.092 4.411 4.320 -0.002 0.000 0.282 92 K C -0.189 176.401 176.600 -0.018 0.000 1.035 92 K CA -0.137 56.134 56.287 -0.026 0.000 0.973 92 K CB 0.121 32.606 32.500 -0.025 0.000 0.957 92 K HN 0.601 nan 8.250 nan 0.000 0.474 97 M N 3.006 122.621 119.600 0.026 0.000 2.066 97 M HA 0.608 5.087 4.480 -0.002 0.000 0.340 97 M C 0.167 176.489 176.300 0.036 0.000 1.053 97 M CA -0.175 55.145 55.300 0.033 0.000 0.983 97 M CB -0.481 32.140 32.600 0.034 0.000 1.520 97 M HN 0.680 nan 8.290 nan 0.000 0.428 98 D N 2.710 123.135 120.400 0.042 0.000 2.399 98 D HA 0.305 4.944 4.640 -0.002 0.000 0.241 98 D C -0.049 176.284 176.300 0.055 0.000 1.133 98 D CA -0.361 53.665 54.000 0.044 0.000 0.890 98 D CB 0.438 41.266 40.800 0.046 0.000 1.201 98 D HN 0.801 nan 8.370 nan 0.000 0.432 99 D N 0.911 121.342 120.400 0.051 0.000 2.424 99 D HA 0.242 4.881 4.640 -0.002 0.000 0.244 99 D C 0.086 176.438 176.300 0.088 0.000 1.134 99 D CA 0.534 54.568 54.000 0.056 0.000 0.881 99 D CB 0.984 41.808 40.800 0.040 0.000 1.191 99 D HN 0.441 nan 8.370 nan 0.000 0.445 100 Q N 0.868 120.739 119.800 0.119 0.000 2.282 100 Q HA 0.513 4.852 4.340 -0.002 0.000 0.260 100 Q C -0.544 175.602 176.000 0.243 0.000 0.964 100 Q CA -0.799 55.127 55.803 0.204 0.000 0.880 100 Q CB 2.392 31.315 28.738 0.307 0.000 1.286 100 Q HN 0.372 nan 8.270 nan 0.000 0.445 101 L N 2.139 123.525 121.223 0.271 0.000 2.289 101 L HA 0.473 4.812 4.340 -0.002 0.000 0.285 101 L C -1.624 175.538 176.870 0.488 0.000 1.049 101 L CA -0.313 54.702 54.840 0.292 0.000 0.804 101 L CB 0.622 42.796 42.059 0.191 0.000 1.195 101 L HN 0.603 nan 8.230 nan 0.000 0.428 102 W N 6.401 127.776 121.300 0.125 0.000 2.294 102 W HA 0.409 5.068 4.660 -0.002 0.000 0.314 102 W C -0.893 175.699 176.519 0.121 0.000 1.044 102 W CA -0.849 56.568 57.345 0.119 0.000 1.284 102 W CB 1.281 30.819 29.460 0.130 0.000 1.231 102 W HN 0.196 nan 8.180 nan 0.000 0.419 103 L N 5.183 126.555 121.223 0.247 0.000 2.270 103 L HA 0.411 4.750 4.340 -0.002 0.000 0.286 103 L C -0.364 176.544 176.870 0.063 0.000 1.059 103 L CA -0.479 54.464 54.840 0.171 0.000 0.839 103 L CB 0.467 42.618 42.059 0.153 0.000 1.221 103 L HN 0.098 nan 8.230 nan 0.000 0.431 104 V N 6.273 126.179 119.914 -0.013 0.000 2.408 104 V HA 0.412 4.531 4.120 -0.002 0.000 0.267 104 V C 0.456 176.430 176.094 -0.201 0.000 1.047 104 V CA -0.276 61.935 62.300 -0.150 0.000 0.937 104 V CB 0.750 32.391 31.823 -0.304 0.000 0.999 104 V HN 0.653 nan 8.190 nan 0.000 0.472 105 M N 2.555 122.043 119.600 -0.187 0.000 2.727 105 M HA 0.485 4.964 4.480 -0.002 0.000 0.300 105 M C -0.083 175.932 176.300 -0.474 0.000 1.246 105 M CA -0.899 54.188 55.300 -0.355 0.000 0.835 105 M CB 1.735 34.234 32.600 -0.169 0.000 1.755 105 M HN 0.734 nan 8.290 nan 0.000 0.473 106 E N 0.957 120.734 120.200 -0.705 0.000 2.415 106 E HA 0.079 4.428 4.350 -0.002 0.000 0.263 106 E C -1.483 175.125 176.600 0.013 0.000 0.995 106 E CA -0.061 56.131 56.400 -0.347 0.000 0.915 106 E CB 0.600 30.135 29.700 -0.275 0.000 0.951 106 E HN 0.389 nan 8.360 nan 0.000 0.449 107 F N 4.852 124.813 119.950 0.018 0.000 2.396 107 F HA 0.267 4.793 4.527 -0.002 0.000 0.343 107 F C -0.648 175.150 175.800 -0.004 0.000 1.104 107 F CA -0.992 57.014 58.000 0.009 0.000 1.161 107 F CB 0.711 39.745 39.000 0.056 0.000 1.146 107 F HN 0.427 nan 8.300 nan 0.000 0.522 108 C N 6.361 125.216 119.300 -0.743 0.000 2.357 108 C HA 0.321 4.780 4.460 -0.002 0.000 0.300 108 C C 1.665 176.120 174.990 -0.892 0.000 1.074 108 C CA -0.506 58.159 59.018 -0.588 0.000 1.566 108 C CB -0.163 27.376 27.740 -0.335 0.000 1.791 108 C HN 1.105 nan 8.230 nan 0.000 0.415 109 G N 2.027 110.334 108.800 -0.821 0.000 2.469 109 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.220 109 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.220 109 G C 1.624 176.377 174.900 -0.245 0.000 1.136 109 G CA 1.166 45.959 45.100 -0.512 0.000 0.759 109 G HN 0.821 nan 8.290 nan 0.000 0.562 110 A N -0.281 122.420 122.820 -0.200 0.000 2.168 110 A HA 0.482 4.801 4.320 -0.002 0.000 0.215 110 A C 1.722 179.240 177.584 -0.111 0.000 1.152 110 A CA 1.444 53.408 52.037 -0.122 0.000 0.716 110 A CB -0.633 18.299 19.000 -0.113 0.000 0.794 110 A HN 1.840 nan 8.150 nan 0.000 0.465 111 G N -0.806 107.900 108.800 -0.157 0.000 2.615 111 G HA2 -0.000 3.959 3.960 -0.002 0.000 0.218 111 G HA3 -0.000 3.959 3.960 -0.002 0.000 0.218 111 G C 0.229 175.075 174.900 -0.091 0.000 1.339 111 G CA 0.168 45.201 45.100 -0.112 0.000 0.884 111 G HN 1.689 nan 8.290 nan 0.000 0.559 112 S N -1.235 114.438 115.700 -0.046 0.000 2.652 112 S HA 0.589 5.058 4.470 -0.002 0.000 0.270 112 S C 1.436 176.026 174.600 -0.016 0.000 1.243 112 S CA 0.241 58.423 58.200 -0.029 0.000 0.999 112 S CB 1.746 64.947 63.200 0.000 0.000 0.973 112 S HN 1.593 nan 8.310 nan 0.000 0.544 113 V N 1.710 121.618 119.914 -0.011 0.000 2.490 113 V HA -0.142 3.977 4.120 -0.002 0.000 0.250 113 V C 2.679 178.798 176.094 0.040 0.000 1.061 113 V CA 2.409 64.718 62.300 0.015 0.000 1.064 113 V CB -1.460 30.372 31.823 0.015 0.000 0.670 113 V HN 1.054 nan 8.190 nan 0.000 0.461 114 T N -0.388 114.186 114.554 0.032 0.000 2.746 114 T HA -0.197 4.152 4.350 -0.002 0.000 0.267 114 T C 1.656 176.384 174.700 0.047 0.000 1.039 114 T CA 1.709 63.838 62.100 0.049 0.000 1.142 114 T CB -0.342 68.546 68.868 0.034 0.000 0.866 114 T HN 0.495 nan 8.240 nan 0.000 0.444 115 D N 0.920 121.340 120.400 0.033 0.000 2.117 115 D HA -0.041 4.598 4.640 -0.002 0.000 0.197 115 D C 2.091 178.416 176.300 0.042 0.000 0.987 115 D CA 0.609 54.628 54.000 0.031 0.000 0.829 115 D CB -0.443 40.367 40.800 0.017 0.000 0.961 115 D HN 0.193 nan 8.370 nan 0.000 0.460 116 L N 0.950 122.200 121.223 0.045 0.000 2.079 116 L HA -0.133 4.205 4.340 -0.002 0.000 0.210 116 L C 2.114 179.048 176.870 0.107 0.000 1.081 116 L CA 1.341 56.224 54.840 0.071 0.000 0.752 116 L CB -0.402 41.695 42.059 0.063 0.000 0.896 116 L HN -0.031 nan 8.230 nan 0.000 0.433 117 I N -0.227 120.401 120.570 0.097 0.000 2.233 117 I HA -0.244 3.925 4.170 -0.002 0.000 0.243 117 I C 2.851 179.016 176.117 0.081 0.000 1.093 117 I CA 1.546 62.906 61.300 0.101 0.000 1.380 117 I CB -0.750 37.309 38.000 0.097 0.000 1.067 117 I HN 0.274 nan 8.210 nan 0.000 0.413 118 K N 0.867 121.307 120.400 0.066 0.000 2.147 118 K HA -0.163 4.156 4.320 -0.002 0.000 0.205 118 K C 1.807 178.438 176.600 0.051 0.000 1.049 118 K CA 1.911 58.229 56.287 0.053 0.000 0.936 118 K CB -2.170 30.357 32.500 0.044 0.000 0.722 118 K HN 0.644 nan 8.250 nan 0.000 0.446 119 N N 0.507 119.243 118.700 0.059 0.000 2.395 119 N HA 0.176 4.915 4.740 -0.002 0.000 0.175 119 N C 1.640 177.193 175.510 0.071 0.000 1.029 119 N CA 1.062 54.148 53.050 0.059 0.000 0.897 119 N CB -0.532 37.989 38.487 0.057 0.000 0.991 119 N HN 0.848 nan 8.380 nan 0.000 0.441 120 T N 0.244 114.851 114.554 0.089 0.000 2.884 120 T HA 0.535 4.884 4.350 -0.002 0.000 0.298 120 T C 0.611 175.344 174.700 0.055 0.000 0.998 120 T CA 0.212 62.366 62.100 0.091 0.000 1.124 120 T CB -0.351 68.590 68.868 0.122 0.000 0.931 120 T HN 0.870 nan 8.240 nan 0.000 0.531 121 K N 1.330 121.752 120.400 0.036 0.000 2.416 121 K HA 0.537 4.856 4.320 -0.002 0.000 0.283 121 K C 1.523 178.130 176.600 0.012 0.000 1.037 121 K CA 0.192 56.491 56.287 0.020 0.000 0.995 121 K CB -0.627 31.879 32.500 0.009 0.000 0.938 121 K HN 2.383 nan 8.250 nan 0.000 0.475 122 G N 1.390 110.199 108.800 0.015 0.000 2.159 122 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.256 122 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.256 122 G C 0.455 175.376 174.900 0.035 0.000 0.977 122 G CA 0.393 45.502 45.100 0.016 0.000 0.652 122 G HN 1.477 nan 8.290 nan 0.000 0.531 123 N N -0.698 118.029 118.700 0.044 0.000 2.716 123 N HA -0.168 4.571 4.740 -0.002 0.000 0.250 123 N C 0.486 176.047 175.510 0.085 0.000 1.033 123 N CA 2.622 55.708 53.050 0.061 0.000 0.727 123 N CB -1.738 36.780 38.487 0.052 0.000 0.950 123 N HN 1.993 nan 8.380 nan 0.000 0.541 124 T N -1.903 112.705 114.554 0.091 0.000 2.933 124 T HA 0.797 5.146 4.350 -0.002 0.000 0.305 124 T C 0.156 174.918 174.700 0.104 0.000 1.092 124 T CA -0.100 62.085 62.100 0.142 0.000 1.008 124 T CB 1.115 70.100 68.868 0.195 0.000 1.102 124 T HN 0.437 nan 8.240 nan 0.000 0.469 125 L N 1.048 122.351 121.223 0.134 0.000 2.334 125 L HA 1.044 5.383 4.340 -0.002 0.000 0.275 125 L C 0.799 177.661 176.870 -0.012 0.000 1.036 125 L CA -0.938 53.940 54.840 0.063 0.000 0.807 125 L CB -0.563 41.612 42.059 0.193 0.000 1.231 125 L HN 1.396 nan 8.230 nan 0.000 0.438 126 K N 0.599 120.782 120.400 -0.362 0.000 2.448 126 K HA 0.149 4.468 4.320 -0.002 0.000 0.278 126 K C 0.964 177.497 176.600 -0.111 0.000 1.009 126 K CA 0.553 56.623 56.287 -0.360 0.000 0.995 126 K CB -0.355 31.642 32.500 -0.837 0.000 0.917 126 K HN 1.056 nan 8.250 nan 0.000 0.481 127 E N 1.368 121.589 120.200 0.036 0.000 2.130 127 E HA -0.268 4.081 4.350 -0.002 0.000 0.196 127 E C 2.443 179.021 176.600 -0.036 0.000 0.998 127 E CA 1.990 58.396 56.400 0.010 0.000 0.806 127 E CB 0.150 29.945 29.700 0.157 0.000 0.738 127 E HN 0.873 nan 8.360 nan 0.000 0.459 128 E N -0.067 120.127 120.200 -0.010 0.000 2.150 128 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 128 E C 1.387 178.068 176.600 0.134 0.000 0.985 128 E CA 1.348 57.759 56.400 0.018 0.000 0.814 128 E CB -0.967 28.774 29.700 0.068 0.000 0.752 128 E HN 0.390 nan 8.360 nan 0.000 0.466 129 W N 0.134 121.380 121.300 -0.091 0.000 2.409 129 W HA 0.149 4.809 4.660 -0.001 0.000 0.299 129 W C 2.263 178.717 176.519 -0.108 0.000 1.203 129 W CA 0.453 57.749 57.345 -0.081 0.000 1.298 129 W CB -0.918 28.519 29.460 -0.038 0.000 1.127 129 W HN 0.273 nan 8.180 nan 0.000 0.528 130 I N 0.389 121.024 120.570 0.109 0.000 2.163 130 I HA -0.322 3.847 4.170 -0.002 0.000 0.243 130 I C 2.541 178.607 176.117 -0.086 0.000 1.085 130 I CA 1.714 63.017 61.300 0.004 0.000 1.347 130 I CB -1.032 36.887 38.000 -0.134 0.000 1.044 130 I HN -0.111 nan 8.210 nan 0.000 0.408 131 A N 0.074 122.710 122.820 -0.307 0.000 1.933 131 A HA -0.256 4.063 4.320 -0.002 0.000 0.218 131 A C 2.607 179.961 177.584 -0.384 0.000 1.175 131 A CA 2.322 53.919 52.037 -0.733 0.000 0.628 131 A CB -1.571 16.770 19.000 -1.098 0.000 0.814 131 A HN 0.533 nan 8.150 nan 0.000 0.444 132 Y N -0.553 119.621 120.300 -0.210 0.000 2.133 132 Y HA -0.036 4.513 4.550 -0.002 0.000 0.287 132 Y C 2.460 178.297 175.900 -0.104 0.000 1.134 132 Y CA 1.670 59.687 58.100 -0.139 0.000 1.133 132 Y CB -0.897 37.500 38.460 -0.104 0.000 0.987 132 Y HN 0.321 nan 8.280 nan 0.000 0.502 133 I N -0.141 120.387 120.570 -0.070 0.000 2.163 133 I HA -0.359 3.810 4.170 -0.002 0.000 0.243 133 I C 2.645 178.749 176.117 -0.022 0.000 1.085 133 I CA 1.736 63.013 61.300 -0.039 0.000 1.347 133 I CB -0.683 37.314 38.000 -0.005 0.000 1.044 133 I HN 0.548 nan 8.210 nan 0.000 0.408 134 C N -0.130 119.158 119.300 -0.019 0.000 2.413 134 C HA -0.181 4.278 4.460 -0.002 0.000 0.276 134 C C 3.276 178.266 174.990 0.001 0.000 1.248 134 C CA 1.151 60.185 59.018 0.027 0.000 1.742 134 C CB -1.169 26.594 27.740 0.039 0.000 2.017 134 C HN 0.477 nan 8.230 nan 0.000 0.481 135 R N 0.832 121.287 120.500 -0.074 0.000 2.081 135 R HA -0.085 4.254 4.340 -0.002 0.000 0.235 135 R C 2.033 178.328 176.300 -0.009 0.000 1.131 135 R CA 1.795 57.864 56.100 -0.053 0.000 0.960 135 R CB -0.823 29.417 30.300 -0.099 0.000 0.856 135 R HN 0.682 nan 8.270 nan 0.000 0.436 136 E N 0.224 120.414 120.200 -0.018 0.000 2.106 136 E HA -0.031 4.318 4.350 -0.002 0.000 0.192 136 E C 2.142 178.749 176.600 0.012 0.000 0.984 136 E CA 1.553 57.954 56.400 0.002 0.000 0.806 136 E CB -0.347 29.342 29.700 -0.018 0.000 0.750 136 E HN 0.517 nan 8.360 nan 0.000 0.458 137 I N 0.573 121.144 120.570 0.001 0.000 2.179 137 I HA -0.257 3.912 4.170 -0.002 0.000 0.242 137 I C 2.326 178.437 176.117 -0.011 0.000 1.088 137 I CA 0.545 61.838 61.300 -0.013 0.000 1.357 137 I CB -0.194 37.802 38.000 -0.007 0.000 1.051 137 I HN 0.076 nan 8.210 nan 0.000 0.409 138 L N 0.815 122.054 121.223 0.026 0.000 2.042 138 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 138 L C 2.597 179.473 176.870 0.010 0.000 1.076 138 L CA 1.819 56.683 54.840 0.039 0.000 0.749 138 L CB -0.812 41.303 42.059 0.094 0.000 0.893 138 L HN 0.125 nan 8.230 nan 0.000 0.432 139 R N -1.381 119.136 120.500 0.028 0.000 2.075 139 R HA -0.093 4.246 4.340 -0.002 0.000 0.232 139 R C 2.182 178.445 176.300 -0.063 0.000 1.126 139 R CA 1.164 57.294 56.100 0.050 0.000 0.963 139 R CB -0.819 29.559 30.300 0.131 0.000 0.858 139 R HN 0.511 nan 8.270 nan 0.000 0.435 140 G N 0.812 109.568 108.800 -0.073 0.000 2.408 140 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.217 140 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.217 140 G C 1.422 176.232 174.900 -0.151 0.000 1.150 140 G CA 0.348 45.346 45.100 -0.170 0.000 0.776 140 G HN 0.117 nan 8.290 nan 0.000 0.542 141 L N 0.742 121.863 121.223 -0.170 0.000 2.046 141 L HA -0.050 4.289 4.340 -0.002 0.000 0.208 141 L C 3.617 180.191 176.870 -0.494 0.000 1.077 141 L CA 1.294 55.911 54.840 -0.373 0.000 0.747 141 L CB -0.571 41.280 42.059 -0.346 0.000 0.896 141 L HN 0.391 nan 8.230 nan 0.000 0.432 142 S N -0.429 115.141 115.700 -0.217 0.000 2.370 142 S HA -0.342 4.127 4.470 -0.002 0.000 0.226 142 S C 1.894 176.483 174.600 -0.019 0.000 1.033 142 S CA 2.127 60.285 58.200 -0.069 0.000 1.011 142 S CB -0.783 62.427 63.200 0.016 0.000 0.852 142 S HN 0.555 nan 8.310 nan 0.000 0.457 143 H N 0.863 119.831 119.070 -0.170 0.000 2.321 143 H HA 0.089 4.644 4.556 -0.002 0.000 0.300 143 H C 1.842 177.219 175.328 0.081 0.000 1.087 143 H CA 1.717 57.712 56.048 -0.090 0.000 1.319 143 H CB -0.276 29.200 29.762 -0.476 0.000 1.379 143 H HN 0.433 nan 8.280 nan 0.000 0.501 144 L N -0.762 120.421 121.223 -0.067 0.000 2.056 144 L HA -0.151 4.188 4.340 -0.002 0.000 0.207 144 L C 2.413 179.316 176.870 0.056 0.000 1.078 144 L CA 1.550 56.361 54.840 -0.049 0.000 0.749 144 L CB -0.545 41.557 42.059 0.073 0.000 0.901 144 L HN 0.513 nan 8.230 nan 0.000 0.433 145 H N -0.960 118.107 119.070 -0.004 0.000 2.389 145 H HA -0.154 4.401 4.556 -0.002 0.000 0.299 145 H C 2.275 177.586 175.328 -0.028 0.000 1.081 145 H CA 0.736 56.781 56.048 -0.005 0.000 1.345 145 H CB 0.180 29.956 29.762 0.025 0.000 1.393 145 H HN 0.395 nan 8.280 nan 0.000 0.520 146 Q N 0.193 120.043 119.800 0.083 0.000 2.170 146 Q HA -0.156 4.183 4.340 -0.002 0.000 0.203 146 Q C 1.014 176.917 176.000 -0.162 0.000 0.976 146 Q CA 1.273 57.056 55.803 -0.034 0.000 0.858 146 Q CB 0.117 28.825 28.738 -0.050 0.000 0.907 146 Q HN 0.649 nan 8.270 nan 0.000 0.433 147 H N -0.639 118.356 119.070 -0.125 0.000 2.524 147 H HA 0.168 4.723 4.556 -0.002 0.000 0.280 147 H C 0.402 175.629 175.328 -0.168 0.000 1.018 147 H CA 0.792 56.756 56.048 -0.139 0.000 1.165 147 H CB 0.237 29.863 29.762 -0.227 0.000 1.411 147 H HN 0.157 nan 8.280 nan 0.000 0.569 148 K N -0.011 120.368 120.400 -0.035 0.000 3.077 148 K HA -0.137 4.182 4.320 -0.002 0.000 0.264 148 K C -0.392 176.159 176.600 -0.081 0.000 1.008 148 K CA 0.978 57.239 56.287 -0.044 0.000 0.740 148 K CB -2.870 29.608 32.500 -0.036 0.000 1.273 148 K HN 0.197 nan 8.250 nan 0.000 0.477 149 V N 0.405 120.269 119.914 -0.084 0.000 2.540 149 V HA 0.707 4.826 4.120 -0.002 0.000 0.302 149 V C 0.334 176.490 176.094 0.104 0.000 1.035 149 V CA -0.876 61.368 62.300 -0.094 0.000 0.873 149 V CB 1.908 33.526 31.823 -0.343 0.000 0.992 149 V HN 0.461 nan 8.190 nan 0.000 0.428 150 I N 3.868 124.500 120.570 0.102 0.000 2.336 150 I HA 0.359 4.527 4.170 -0.002 0.000 0.292 150 I C 1.406 177.638 176.117 0.193 0.000 0.991 150 I CA -0.564 60.843 61.300 0.179 0.000 1.227 150 I CB 1.162 39.237 38.000 0.125 0.000 1.366 150 I HN 0.731 nan 8.210 nan 0.000 0.466 151 H N 5.497 124.643 119.070 0.126 0.000 2.357 151 H HA -0.121 4.434 4.556 -0.002 0.000 0.301 151 H C 1.174 176.475 175.328 -0.044 0.000 1.082 151 H CA 1.672 57.704 56.048 -0.028 0.000 1.342 151 H CB 0.450 30.142 29.762 -0.116 0.000 1.389 151 H HN 0.611 nan 8.280 nan 0.000 0.511 152 R N -0.644 119.970 120.500 0.190 0.000 3.977 152 R HA -0.183 4.156 4.340 -0.002 0.000 0.428 152 R C -0.184 176.185 176.300 0.115 0.000 1.079 152 R CA 1.384 57.556 56.100 0.119 0.000 1.269 152 R CB -2.376 27.970 30.300 0.075 0.000 1.856 152 R HN 0.639 nan 8.270 nan 0.000 0.551 153 D N -0.570 119.995 120.400 0.275 0.000 3.100 153 D HA 0.299 4.937 4.640 -0.002 0.000 0.350 153 D C -0.606 175.723 176.300 0.049 0.000 1.310 153 D CA -0.383 53.703 54.000 0.143 0.000 0.741 153 D CB -0.037 40.788 40.800 0.042 0.000 1.248 153 D HN 0.250 nan 8.370 nan 0.000 0.527 154 I N 2.578 123.113 120.570 -0.058 0.000 2.436 154 I HA 0.217 4.386 4.170 -0.002 0.000 0.289 154 I C 0.534 176.490 176.117 -0.268 0.000 1.083 154 I CA 0.237 61.393 61.300 -0.240 0.000 1.372 154 I CB 0.056 37.950 38.000 -0.176 0.000 1.408 154 I HN 0.222 nan 8.210 nan 0.000 0.516 155 K N 2.959 123.111 120.400 -0.414 0.000 2.597 155 K HA 0.447 4.766 4.320 -0.002 0.000 0.282 155 K C 0.613 176.985 176.600 -0.379 0.000 0.975 155 K CA -0.731 55.121 56.287 -0.725 0.000 0.867 155 K CB 0.579 32.129 32.500 -1.584 0.000 1.465 155 K HN 0.320 nan 8.250 nan 0.000 0.417 156 G N 0.458 109.119 108.800 -0.231 0.000 2.485 156 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.221 156 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.221 156 G C 1.102 175.947 174.900 -0.092 0.000 1.115 156 G CA 1.131 46.184 45.100 -0.078 0.000 0.751 156 G HN 0.728 nan 8.290 nan 0.000 0.567 157 Q N 0.043 119.746 119.800 -0.162 0.000 2.167 157 Q HA -0.065 4.274 4.340 -0.002 0.000 0.202 157 Q C 1.409 177.412 176.000 0.005 0.000 0.970 157 Q CA 0.982 56.734 55.803 -0.084 0.000 0.855 157 Q CB -0.020 28.614 28.738 -0.173 0.000 0.911 157 Q HN 0.385 nan 8.270 nan 0.000 0.438 158 N N -0.474 118.183 118.700 -0.072 0.000 2.270 158 N HA 0.091 4.830 4.740 -0.002 0.000 0.198 158 N C -0.972 174.492 175.510 -0.077 0.000 1.117 158 N CA 0.154 53.187 53.050 -0.028 0.000 0.845 158 N CB 1.257 39.720 38.487 -0.039 0.000 0.980 158 N HN -0.066 nan 8.380 nan 0.000 0.486 159 V N 2.419 122.283 119.914 -0.084 0.000 2.350 159 V HA 0.407 4.526 4.120 -0.002 0.000 0.285 159 V C 0.037 176.093 176.094 -0.063 0.000 1.014 159 V CA -0.621 61.632 62.300 -0.079 0.000 0.831 159 V CB 1.539 33.318 31.823 -0.075 0.000 1.000 159 V HN -0.021 nan 8.190 nan 0.000 0.433 160 L N 5.355 126.535 121.223 -0.073 0.000 2.332 160 L HA 0.716 5.055 4.340 -0.002 0.000 0.269 160 L C -0.738 176.072 176.870 -0.101 0.000 1.016 160 L CA -0.835 53.949 54.840 -0.093 0.000 0.809 160 L CB 1.998 43.981 42.059 -0.126 0.000 1.280 160 L HN 0.394 nan 8.230 nan 0.000 0.447 161 L N 0.283 121.433 121.223 -0.121 0.000 2.362 161 L HA 0.533 4.872 4.340 -0.002 0.000 0.271 161 L C 0.353 177.130 176.870 -0.155 0.000 1.002 161 L CA -0.508 54.257 54.840 -0.125 0.000 0.818 161 L CB 2.160 44.146 42.059 -0.121 0.000 1.298 161 L HN 0.682 nan 8.230 nan 0.000 0.420 162 T N -2.751 111.723 114.554 -0.134 0.000 2.824 162 T HA 0.231 4.580 4.350 -0.002 0.000 0.277 162 T C 0.813 175.447 174.700 -0.109 0.000 0.975 162 T CA -0.533 61.487 62.100 -0.133 0.000 0.966 162 T CB 1.069 69.885 68.868 -0.086 0.000 1.054 162 T HN 0.667 nan 8.240 nan 0.000 0.533 163 E N 0.228 120.380 120.200 -0.079 0.000 2.204 163 E HA -0.100 4.249 4.350 -0.002 0.000 0.195 163 E C 1.223 177.790 176.600 -0.054 0.000 0.990 163 E CA 0.735 57.104 56.400 -0.052 0.000 0.821 163 E CB -0.035 29.659 29.700 -0.010 0.000 0.750 163 E HN 0.478 nan 8.360 nan 0.000 0.477 164 N N -0.177 118.491 118.700 -0.054 0.000 2.314 164 N HA 0.113 4.852 4.740 -0.002 0.000 0.200 164 N C -0.115 175.345 175.510 -0.083 0.000 1.135 164 N CA 0.720 53.735 53.050 -0.057 0.000 0.835 164 N CB 1.066 39.529 38.487 -0.040 0.000 0.989 164 N HN 0.077 nan 8.380 nan 0.000 0.478 165 A N -0.111 122.646 122.820 -0.105 0.000 2.869 165 A HA -0.210 4.109 4.320 -0.002 0.000 0.280 165 A C 0.080 177.592 177.584 -0.120 0.000 1.458 165 A CA 0.769 52.724 52.037 -0.137 0.000 0.776 165 A CB -2.247 16.642 19.000 -0.186 0.000 1.028 165 A HN 0.180 nan 8.150 nan 0.000 0.547 166 E N -1.049 119.094 120.200 -0.094 0.000 2.283 166 E HA 0.465 4.814 4.350 -0.002 0.000 0.278 166 E C 0.179 176.732 176.600 -0.078 0.000 1.027 166 E CA -0.044 56.310 56.400 -0.077 0.000 0.843 166 E CB 1.985 31.649 29.700 -0.060 0.000 1.062 166 E HN 0.882 nan 8.360 nan 0.000 0.401 167 V N 3.387 123.262 119.914 -0.065 0.000 2.383 167 V HA 0.435 4.554 4.120 -0.002 0.000 0.275 167 V C 0.018 176.091 176.094 -0.035 0.000 1.036 167 V CA -0.419 61.847 62.300 -0.057 0.000 0.889 167 V CB 0.973 32.765 31.823 -0.052 0.000 0.985 167 V HN 0.585 nan 8.190 nan 0.000 0.459 168 K N 4.599 124.975 120.400 -0.041 0.000 2.427 168 K HA 0.651 4.970 4.320 -0.002 0.000 0.252 168 K C -1.214 175.376 176.600 -0.018 0.000 0.931 168 K CA -0.508 55.767 56.287 -0.019 0.000 0.793 168 K CB 2.267 34.746 32.500 -0.035 0.000 1.211 168 K HN 0.525 nan 8.250 nan 0.000 0.426 169 L N 3.659 124.895 121.223 0.022 0.000 2.326 169 L HA 0.519 4.858 4.340 -0.002 0.000 0.278 169 L C 0.147 177.080 176.870 0.105 0.000 1.092 169 L CA -0.825 54.025 54.840 0.017 0.000 0.810 169 L CB 0.872 42.934 42.059 0.007 0.000 1.153 169 L HN 0.411 nan 8.230 nan 0.000 0.439 170 V N -1.271 118.683 119.914 0.066 0.000 3.164 170 V HA 0.643 4.762 4.120 -0.002 0.000 0.313 170 V C -0.769 175.354 176.094 0.049 0.000 1.188 170 V CA -0.896 61.455 62.300 0.084 0.000 1.058 170 V CB 1.693 33.492 31.823 -0.041 0.000 1.110 170 V HN 0.821 nan 8.190 nan 0.000 0.453 171 D N -0.415 120.009 120.400 0.040 0.000 4.844 171 D HA -0.195 4.443 4.640 -0.002 0.000 0.239 171 D C -0.770 175.292 176.300 -0.398 0.000 1.115 171 D CA 0.926 54.917 54.000 -0.015 0.000 1.241 171 D CB -0.970 39.909 40.800 0.132 0.000 0.748 171 D HN 0.672 nan 8.370 nan 0.000 0.368 172 F N 1.701 121.581 119.950 -0.116 0.000 2.708 172 F HA 0.398 4.924 4.527 -0.002 0.000 0.300 172 F C 2.041 177.785 175.800 -0.093 0.000 1.118 172 F CA -0.000 57.894 58.000 -0.176 0.000 1.307 172 F CB 0.756 39.690 39.000 -0.110 0.000 0.986 172 F HN 0.418 nan 8.300 nan 0.000 0.522 173 G N 0.567 109.389 108.800 0.036 0.000 2.404 173 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.215 173 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.215 173 G C 1.825 176.733 174.900 0.014 0.000 1.174 173 G CA 1.147 46.272 45.100 0.041 0.000 0.780 173 G HN 0.321 nan 8.290 nan 0.000 0.537 174 V N 0.446 120.343 119.914 -0.029 0.000 2.548 174 V HA -0.007 4.112 4.120 -0.002 0.000 0.249 174 V C 2.761 178.849 176.094 -0.010 0.000 1.055 174 V CA 2.796 65.082 62.300 -0.022 0.000 1.065 174 V CB -0.588 31.214 31.823 -0.036 0.000 0.681 174 V HN 0.382 nan 8.190 nan 0.000 0.462 175 S N -0.625 115.051 115.700 -0.039 0.000 2.399 175 S HA 0.235 4.704 4.470 -0.002 0.000 0.231 175 S C 1.273 175.907 174.600 0.058 0.000 1.022 175 S CA 1.115 59.325 58.200 0.016 0.000 0.983 175 S CB -0.360 62.872 63.200 0.053 0.000 0.803 175 S HN 1.186 nan 8.310 nan 0.000 0.480 191 T N 1.803 116.336 114.554 -0.034 0.000 2.910 191 T HA 0.678 5.027 4.350 -0.002 0.000 0.323 191 T C -1.027 173.625 174.700 -0.079 0.000 1.091 191 T CA -1.166 60.913 62.100 -0.035 0.000 0.960 191 T CB 0.593 69.640 68.868 0.298 0.000 1.024 191 T HN 0.287 nan 8.240 nan 0.000 0.509 192 P HA 0.056 nan 4.420 nan 0.000 0.249 192 P C 0.377 177.584 177.300 -0.154 0.000 1.229 192 P CA 0.031 63.006 63.100 -0.208 0.000 0.788 192 P CB -0.013 31.546 31.700 -0.236 0.000 1.072 193 Y N -1.351 118.972 120.300 0.039 0.000 2.241 193 Y HA -0.138 4.411 4.550 -0.002 0.000 0.286 193 Y C 2.263 178.018 175.900 -0.241 0.000 1.166 193 Y CA 0.967 58.922 58.100 -0.242 0.000 1.203 193 Y CB -1.246 36.814 38.460 -0.668 0.000 0.977 193 Y HN 0.110 nan 8.280 nan 0.000 0.529 194 W N -1.311 120.100 121.300 0.186 0.000 3.114 194 W HA 0.233 4.892 4.660 -0.001 0.000 0.279 194 W C 0.175 176.824 176.519 0.218 0.000 1.277 194 W CA -0.339 57.118 57.345 0.187 0.000 1.630 194 W CB -0.121 29.410 29.460 0.118 0.000 1.087 194 W HN 0.021 nan 8.180 nan 0.000 0.637 195 M N 0.976 120.737 119.600 0.269 0.000 2.252 195 M HA 0.183 4.662 4.480 -0.002 0.000 0.348 195 M C 0.707 176.907 176.300 -0.166 0.000 1.334 195 M CA 0.136 55.462 55.300 0.043 0.000 1.071 195 M CB 0.702 33.263 32.600 -0.065 0.000 1.763 195 M HN -0.227 nan 8.290 nan 0.000 0.452 196 A N 5.590 128.155 122.820 -0.424 0.000 2.386 196 A HA 0.346 4.664 4.320 -0.002 0.000 0.248 196 A C -1.810 175.272 177.584 -0.836 0.000 1.082 196 A CA -1.388 50.008 52.037 -1.068 0.000 0.789 196 A CB -0.247 18.387 19.000 -0.611 0.000 1.025 196 A HN 0.631 nan 8.150 nan 0.000 0.490 197 P HA -0.211 nan 4.420 nan 0.000 0.216 197 P C 1.294 178.369 177.300 -0.375 0.000 1.150 197 P CA 1.672 64.435 63.100 -0.561 0.000 0.843 197 P CB 0.099 31.483 31.700 -0.526 0.000 0.787 198 E N -0.189 119.789 120.200 -0.371 0.000 2.204 198 E HA -0.094 4.255 4.350 -0.002 0.000 0.194 198 E C 1.760 178.189 176.600 -0.285 0.000 0.989 198 E CA 1.241 57.475 56.400 -0.277 0.000 0.824 198 E CB -1.284 28.200 29.700 -0.359 0.000 0.756 198 E HN 0.120 nan 8.360 nan 0.000 0.477 199 V N 1.881 121.527 119.914 -0.446 0.000 2.488 199 V HA -0.192 3.926 4.120 -0.002 0.000 0.246 199 V C 3.028 178.941 176.094 -0.301 0.000 1.046 199 V CA 1.847 63.805 62.300 -0.571 0.000 1.053 199 V CB -0.716 30.676 31.823 -0.718 0.000 0.679 199 V HN 0.451 nan 8.190 nan 0.000 0.458 200 I N 0.302 120.719 120.570 -0.256 0.000 2.315 200 I HA 0.298 4.466 4.170 -0.002 0.000 0.248 200 I C 1.805 177.852 176.117 -0.118 0.000 1.117 200 I CA 1.296 62.495 61.300 -0.168 0.000 1.404 200 I CB -1.281 36.617 38.000 -0.170 0.000 1.071 200 I HN 0.371 nan 8.210 nan 0.000 0.419 211 D N 0.383 120.784 120.400 0.002 0.000 3.096 211 D HA 0.397 5.035 4.640 -0.002 0.000 0.277 211 D C 1.206 177.502 176.300 -0.005 0.000 1.256 211 D CA -0.046 53.925 54.000 -0.047 0.000 1.044 211 D CB -0.568 40.210 40.800 -0.037 0.000 1.318 211 D HN 0.762 nan 8.370 nan 0.000 0.622 212 F N -0.080 119.779 119.950 -0.151 0.000 2.250 212 F HA -0.020 4.506 4.527 -0.002 0.000 0.301 212 F C 2.096 177.770 175.800 -0.210 0.000 1.077 212 F CA 1.926 59.671 58.000 -0.425 0.000 1.348 212 F CB -1.221 37.290 39.000 -0.815 0.000 1.040 212 F HN 0.241 nan 8.300 nan 0.000 0.509 213 K N 0.765 121.145 120.400 -0.033 0.000 2.280 213 K HA -0.136 4.183 4.320 -0.002 0.000 0.202 213 K C 2.307 178.981 176.600 0.123 0.000 1.047 213 K CA 1.351 57.686 56.287 0.080 0.000 0.942 213 K CB -0.367 32.213 32.500 0.133 0.000 0.739 213 K HN 0.660 nan 8.250 nan 0.000 0.457 214 S N 1.226 116.979 115.700 0.088 0.000 2.399 214 S HA -0.158 4.311 4.470 -0.002 0.000 0.231 214 S C 1.411 176.105 174.600 0.157 0.000 1.022 214 S CA 1.245 59.487 58.200 0.070 0.000 0.983 214 S CB -0.167 63.008 63.200 -0.042 0.000 0.803 214 S HN 0.175 nan 8.310 nan 0.000 0.480 215 D N 1.910 122.418 120.400 0.180 0.000 2.219 215 D HA 0.048 4.687 4.640 -0.002 0.000 0.205 215 D C 1.811 178.230 176.300 0.197 0.000 0.970 215 D CA 0.748 54.874 54.000 0.211 0.000 0.851 215 D CB -0.295 40.693 40.800 0.313 0.000 0.943 215 D HN 0.435 nan 8.370 nan 0.000 0.488 216 L N -0.415 120.931 121.223 0.205 0.000 2.240 216 L HA -0.027 4.312 4.340 -0.002 0.000 0.211 216 L C 2.442 179.381 176.870 0.116 0.000 1.106 216 L CA 0.369 55.297 54.840 0.147 0.000 0.793 216 L CB -0.249 41.891 42.059 0.134 0.000 0.927 216 L HN 0.179 nan 8.230 nan 0.000 0.446 217 W N 1.350 122.652 121.300 0.004 0.000 2.378 217 W HA -0.171 4.487 4.660 -0.002 0.000 0.313 217 W C 2.324 178.852 176.519 0.016 0.000 1.197 217 W CA 1.759 59.092 57.345 -0.019 0.000 1.304 217 W CB -0.224 29.224 29.460 -0.021 0.000 1.148 217 W HN 0.106 nan 8.180 nan 0.000 0.494 218 S N 1.538 117.432 115.700 0.324 0.000 2.400 218 S HA -0.240 4.229 4.470 -0.002 0.000 0.232 218 S C 1.716 176.419 174.600 0.172 0.000 1.025 218 S CA 1.550 59.924 58.200 0.291 0.000 0.993 218 S CB -0.807 62.554 63.200 0.269 0.000 0.808 218 S HN 0.294 nan 8.310 nan 0.000 0.478 219 L N 2.265 123.544 121.223 0.094 0.000 2.056 219 L HA 0.069 4.408 4.340 -0.002 0.000 0.207 219 L C 2.241 179.134 176.870 0.039 0.000 1.078 219 L CA 2.004 56.894 54.840 0.082 0.000 0.749 219 L CB -1.351 40.768 42.059 0.100 0.000 0.901 219 L HN 0.270 nan 8.230 nan 0.000 0.433 220 G N 0.156 108.880 108.800 -0.126 0.000 2.418 220 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.217 220 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.217 220 G C 1.509 176.261 174.900 -0.246 0.000 1.158 220 G CA 1.019 45.948 45.100 -0.284 0.000 0.771 220 G HN 0.391 nan 8.290 nan 0.000 0.545 221 I N 1.558 121.985 120.570 -0.238 0.000 2.315 221 I HA -0.105 4.064 4.170 -0.002 0.000 0.248 221 I C 2.821 178.965 176.117 0.044 0.000 1.117 221 I CA 1.464 62.659 61.300 -0.175 0.000 1.404 221 I CB -1.605 36.286 38.000 -0.180 0.000 1.071 221 I HN 0.115 nan 8.210 nan 0.000 0.419 222 T N 1.380 116.068 114.554 0.222 0.000 2.821 222 T HA -0.042 4.307 4.350 -0.002 0.000 0.267 222 T C 2.112 176.909 174.700 0.162 0.000 1.046 222 T CA 1.328 63.590 62.100 0.271 0.000 1.139 222 T CB -0.220 68.766 68.868 0.196 0.000 0.871 222 T HN 0.437 nan 8.240 nan 0.000 0.454 223 A N 1.254 124.154 122.820 0.134 0.000 1.902 223 A HA 0.010 4.329 4.320 -0.002 0.000 0.217 223 A C 2.279 179.918 177.584 0.092 0.000 1.181 223 A CA 1.115 53.262 52.037 0.184 0.000 0.623 223 A CB -0.754 18.436 19.000 0.315 0.000 0.818 223 A HN 0.503 nan 8.150 nan 0.000 0.443 224 I N -0.602 119.937 120.570 -0.051 0.000 2.226 224 I HA -0.248 3.920 4.170 -0.002 0.000 0.245 224 I C 2.558 178.638 176.117 -0.062 0.000 1.100 224 I CA 1.690 62.903 61.300 -0.145 0.000 1.374 224 I CB -0.283 37.583 38.000 -0.224 0.000 1.057 224 I HN 0.544 nan 8.210 nan 0.000 0.413 225 E N 1.068 121.274 120.200 0.009 0.000 2.118 225 E HA -0.258 4.091 4.350 -0.002 0.000 0.195 225 E C 2.341 178.993 176.600 0.087 0.000 0.992 225 E CA 1.394 57.839 56.400 0.075 0.000 0.804 225 E CB -0.003 29.838 29.700 0.234 0.000 0.741 225 E HN 0.439 nan 8.360 nan 0.000 0.458 226 M N -0.152 119.502 119.600 0.090 0.000 2.200 226 M HA -0.067 4.412 4.480 -0.002 0.000 0.265 226 M C 2.378 178.722 176.300 0.073 0.000 1.066 226 M CA 1.240 56.596 55.300 0.093 0.000 1.127 226 M CB 0.002 32.661 32.600 0.098 0.000 1.379 226 M HN 0.201 nan 8.290 nan 0.000 0.420 227 A N 0.376 123.196 122.820 0.000 0.000 1.872 227 A HA -0.110 4.209 4.320 -0.002 0.000 0.214 227 A C 1.814 179.492 177.584 0.157 0.000 1.187 227 A CA 1.409 53.379 52.037 -0.113 0.000 0.614 227 A CB -0.381 18.292 19.000 -0.546 0.000 0.826 227 A HN 0.506 nan 8.150 nan 0.000 0.442 228 E N -2.181 118.069 120.200 0.083 0.000 2.460 228 E HA 0.301 4.649 4.350 -0.002 0.000 0.200 228 E C 1.123 177.771 176.600 0.079 0.000 1.011 228 E CA 0.331 56.798 56.400 0.112 0.000 0.912 228 E CB 0.309 30.035 29.700 0.044 0.000 0.953 228 E HN 0.712 nan 8.360 nan 0.000 0.494 229 G N 0.995 109.837 108.800 0.071 0.000 2.213 229 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.236 229 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.236 229 G C 0.179 175.103 174.900 0.040 0.000 0.991 229 G CA -0.030 45.107 45.100 0.063 0.000 0.629 229 G HN 0.564 nan 8.290 nan 0.000 0.517 230 A N -0.133 122.690 122.820 0.004 0.000 2.604 230 A HA 0.852 5.171 4.320 -0.002 0.000 0.295 230 A C -2.947 174.557 177.584 -0.134 0.000 1.067 230 A CA -0.555 51.453 52.037 -0.049 0.000 0.683 230 A CB 1.839 20.787 19.000 -0.088 0.000 1.281 230 A HN 0.319 nan 8.150 nan 0.000 0.407 231 P HA 0.421 nan 4.420 nan 0.000 0.274 231 P C -2.751 174.332 177.300 -0.361 0.000 1.237 231 P CA -1.219 61.619 63.100 -0.436 0.000 0.793 231 P CB -0.382 30.735 31.700 -0.972 0.000 0.977 232 P HA 0.119 nan 4.420 nan 0.000 0.269 232 P C 0.457 177.660 177.300 -0.162 0.000 1.209 232 P CA 0.253 63.241 63.100 -0.187 0.000 0.776 232 P CB 0.047 31.659 31.700 -0.147 0.000 0.876 233 L N -0.436 120.720 121.223 -0.111 0.000 4.759 233 L HA -0.305 4.033 4.340 -0.002 0.000 0.419 233 L C 1.772 178.545 176.870 -0.162 0.000 1.093 233 L CA 0.624 55.443 54.840 -0.035 0.000 1.037 233 L CB -2.886 39.233 42.059 0.099 0.000 2.095 233 L HN 0.523 nan 8.230 nan 0.000 0.739 234 C N -1.530 117.509 119.300 -0.436 0.000 2.413 234 C HA -0.101 4.358 4.460 -0.002 0.000 0.277 234 C C 2.418 177.183 174.990 -0.376 0.000 1.265 234 C CA 1.418 59.991 59.018 -0.741 0.000 1.752 234 C CB -1.668 25.739 27.740 -0.555 0.000 1.998 234 C HN 0.689 nan 8.230 nan 0.000 0.489 235 D N 0.571 120.866 120.400 -0.175 0.000 2.350 235 D HA 0.230 4.869 4.640 -0.002 0.000 0.216 235 D C 1.028 177.331 176.300 0.004 0.000 0.968 235 D CA 1.036 54.995 54.000 -0.069 0.000 0.894 235 D CB -0.270 40.503 40.800 -0.045 0.000 0.909 235 D HN 0.739 nan 8.370 nan 0.000 0.520 236 M N -0.380 119.249 119.600 0.048 0.000 2.444 236 M HA 0.287 4.766 4.480 -0.002 0.000 0.319 236 M C 0.255 176.689 176.300 0.223 0.000 1.183 236 M CA -0.858 54.525 55.300 0.139 0.000 1.032 236 M CB 1.798 34.490 32.600 0.154 0.000 1.569 236 M HN 0.200 nan 8.290 nan 0.000 0.468 237 H N 2.158 121.298 119.070 0.117 0.000 2.815 237 H HA 0.080 4.635 4.556 -0.002 0.000 0.350 237 H C -1.969 173.419 175.328 0.100 0.000 1.080 237 H CA -0.794 55.317 56.048 0.105 0.000 1.433 237 H CB 1.129 30.923 29.762 0.053 0.000 1.432 237 H HN 0.317 nan 8.280 nan 0.000 0.592 238 P HA -0.201 nan 4.420 nan 0.000 0.217 238 P C 1.808 179.119 177.300 0.017 0.000 1.148 238 P CA 1.248 64.241 63.100 -0.178 0.000 0.828 238 P CB 0.210 31.742 31.700 -0.279 0.000 0.783 239 M N -1.378 118.395 119.600 0.288 0.000 2.159 239 M HA -0.134 4.344 4.480 -0.002 0.000 0.263 239 M C 2.478 178.874 176.300 0.161 0.000 1.063 239 M CA 2.072 57.495 55.300 0.205 0.000 1.110 239 M CB -1.574 31.136 32.600 0.184 0.000 1.374 239 M HN -0.101 nan 8.290 nan 0.000 0.411 240 R N 0.094 120.708 120.500 0.190 0.000 2.092 240 R HA 0.175 4.514 4.340 -0.002 0.000 0.231 240 R C 2.278 178.695 176.300 0.195 0.000 1.119 240 R CA 1.702 57.914 56.100 0.186 0.000 0.970 240 R CB -1.686 28.710 30.300 0.160 0.000 0.864 240 R HN 0.524 nan 8.270 nan 0.000 0.440 241 A N 0.812 123.715 122.820 0.138 0.000 1.877 241 A HA 0.213 4.532 4.320 -0.002 0.000 0.216 241 A C 2.915 180.517 177.584 0.029 0.000 1.186 241 A CA 2.489 54.576 52.037 0.084 0.000 0.620 241 A CB -0.983 18.027 19.000 0.017 0.000 0.822 241 A HN 1.158 nan 8.150 nan 0.000 0.443 242 L N -1.694 119.537 121.223 0.013 0.000 2.079 242 L HA -0.036 4.303 4.340 -0.002 0.000 0.210 242 L C 2.633 179.536 176.870 0.056 0.000 1.081 242 L CA 2.831 57.673 54.840 0.003 0.000 0.752 242 L CB -1.921 40.142 42.059 0.006 0.000 0.896 242 L HN 0.595 nan 8.230 nan 0.000 0.433 243 F N -0.509 119.425 119.950 -0.026 0.000 2.163 243 F HA -0.050 4.476 4.527 -0.002 0.000 0.297 243 F C 2.400 178.188 175.800 -0.019 0.000 1.094 243 F CA 2.028 60.015 58.000 -0.021 0.000 1.290 243 F CB -0.221 38.773 39.000 -0.011 0.000 1.017 243 F HN 0.016 nan 8.300 nan 0.000 0.483 244 L N -0.057 121.129 121.223 -0.062 0.000 2.072 244 L HA -0.114 4.225 4.340 -0.002 0.000 0.205 244 L C 2.466 179.262 176.870 -0.124 0.000 1.079 244 L CA 1.417 56.181 54.840 -0.128 0.000 0.752 244 L CB -1.077 40.999 42.059 0.027 0.000 0.906 244 L HN 0.349 nan 8.230 nan 0.000 0.436 245 I N -0.088 120.439 120.570 -0.072 0.000 2.113 245 I HA -0.252 3.917 4.170 -0.002 0.000 0.242 245 I C -0.155 175.881 176.117 -0.134 0.000 1.064 245 I CA 1.964 63.227 61.300 -0.061 0.000 1.320 245 I CB -1.496 36.472 38.000 -0.053 0.000 1.028 245 I HN 0.331 nan 8.210 nan 0.000 0.406 246 P HA -0.053 nan 4.420 nan 0.000 0.225 246 P C 1.396 178.588 177.300 -0.180 0.000 1.156 246 P CA 1.278 64.258 63.100 -0.200 0.000 0.787 246 P CB 0.050 31.633 31.700 -0.194 0.000 0.802 247 R N -1.454 118.913 120.500 -0.222 0.000 2.087 247 R HA 0.115 4.454 4.340 -0.002 0.000 0.216 247 R C 0.620 176.844 176.300 -0.125 0.000 1.114 247 R CA 0.224 56.195 56.100 -0.214 0.000 1.002 247 R CB -0.324 29.753 30.300 -0.372 0.000 0.903 247 R HN 0.141 nan 8.270 nan 0.000 0.445 248 N N 1.989 120.631 118.700 -0.096 0.000 2.453 248 N HA 0.067 4.806 4.740 -0.002 0.000 0.253 248 N C -2.384 173.122 175.510 -0.007 0.000 1.252 248 N CA -1.083 51.944 53.050 -0.040 0.000 0.917 248 N CB 0.222 38.699 38.487 -0.016 0.000 1.117 248 N HN 0.025 nan 8.380 nan 0.000 0.442 249 P HA 0.107 nan 4.420 nan 0.000 0.274 249 P C -0.878 176.452 177.300 0.049 0.000 1.237 249 P CA -0.462 62.649 63.100 0.019 0.000 0.793 249 P CB 0.328 32.028 31.700 -0.000 0.000 0.977 250 A N 3.502 126.372 122.820 0.083 0.000 2.591 250 A HA 0.152 4.471 4.320 -0.002 0.000 0.244 250 A C -1.683 175.870 177.584 -0.053 0.000 1.031 250 A CA -0.386 51.701 52.037 0.083 0.000 0.767 250 A CB -1.869 17.158 19.000 0.045 0.000 0.942 250 A HN 0.429 nan 8.150 nan 0.000 0.514 251 P HA 0.530 nan 4.420 nan 0.000 0.270 251 P C 0.274 177.448 177.300 -0.211 0.000 1.223 251 P CA 0.247 63.253 63.100 -0.156 0.000 0.785 251 P CB 0.424 32.011 31.700 -0.187 0.000 0.923 252 R N -0.834 119.556 120.500 -0.183 0.000 2.855 252 R HA 0.779 5.118 4.340 -0.002 0.000 0.266 252 R C -0.555 175.626 176.300 -0.198 0.000 1.034 252 R CA -0.265 55.712 56.100 -0.205 0.000 0.944 252 R CB 0.054 30.267 30.300 -0.146 0.000 1.219 252 R HN 0.562 nan 8.270 nan 0.000 0.474 253 L N 1.120 122.203 121.223 -0.234 0.000 2.410 253 L HA 0.657 4.996 4.340 -0.002 0.000 0.273 253 L C 1.863 178.725 176.870 -0.014 0.000 1.152 253 L CA 0.491 55.224 54.840 -0.178 0.000 0.855 253 L CB -1.027 40.850 42.059 -0.303 0.000 1.129 253 L HN 1.515 nan 8.230 nan 0.000 0.463 254 K N 2.735 123.157 120.400 0.037 0.000 2.057 254 K HA 0.295 4.614 4.320 -0.002 0.000 0.207 254 K C 1.440 178.094 176.600 0.090 0.000 1.049 254 K CA 1.668 57.986 56.287 0.051 0.000 0.931 254 K CB -1.145 31.382 32.500 0.044 0.000 0.714 254 K HN 2.033 nan 8.250 nan 0.000 0.440 255 S N -0.099 115.713 115.700 0.187 0.000 2.601 255 S HA 0.523 4.992 4.470 -0.002 0.000 0.271 255 S C 1.335 175.998 174.600 0.105 0.000 1.305 255 S CA 0.193 58.455 58.200 0.103 0.000 1.022 255 S CB 0.840 64.041 63.200 0.001 0.000 0.940 255 S HN 0.752 nan 8.310 nan 0.000 0.525 256 K N 0.633 121.034 120.400 0.002 0.000 2.393 256 K HA 0.106 4.425 4.320 -0.002 0.000 0.193 256 K C 1.879 178.450 176.600 -0.048 0.000 1.026 256 K CA 1.073 57.362 56.287 0.004 0.000 1.064 256 K CB -0.848 31.646 32.500 -0.010 0.000 0.833 256 K HN 0.832 nan 8.250 nan 0.000 0.521 257 K N -0.841 119.442 120.400 -0.194 0.000 2.211 257 K HA -0.077 4.242 4.320 -0.002 0.000 0.203 257 K C 0.576 177.020 176.600 -0.261 0.000 1.050 257 K CA 0.299 56.406 56.287 -0.301 0.000 0.945 257 K CB -1.141 31.083 32.500 -0.459 0.000 0.732 257 K HN 0.710 nan 8.250 nan 0.000 0.451 258 W N 2.878 124.216 121.300 0.063 0.000 2.158 258 W HA 0.294 4.953 4.660 -0.002 0.000 0.339 258 W C 1.042 177.628 176.519 0.112 0.000 1.294 258 W CA -0.238 57.190 57.345 0.139 0.000 1.231 258 W CB 0.289 29.859 29.460 0.182 0.000 1.143 258 W HN 0.308 nan 8.180 nan 0.000 0.571 259 S N 1.238 117.187 115.700 0.414 0.000 2.576 259 S HA 0.244 4.713 4.470 -0.002 0.000 0.272 259 S C 1.260 175.997 174.600 0.228 0.000 1.352 259 S CA 0.007 58.370 58.200 0.271 0.000 1.021 259 S CB 1.217 64.584 63.200 0.278 0.000 0.887 259 S HN 0.677 nan 8.310 nan 0.000 0.542 260 K N 1.409 121.904 120.400 0.159 0.000 2.148 260 K HA 0.014 4.333 4.320 -0.002 0.000 0.204 260 K C 2.570 179.258 176.600 0.147 0.000 1.050 260 K CA 1.966 58.325 56.287 0.119 0.000 0.942 260 K CB -1.947 30.607 32.500 0.091 0.000 0.724 260 K HN 0.959 nan 8.250 nan 0.000 0.446 261 K N 0.204 120.729 120.400 0.209 0.000 2.057 261 K HA 0.054 4.373 4.320 -0.002 0.000 0.206 261 K C 2.063 178.827 176.600 0.274 0.000 1.050 261 K CA 1.535 58.002 56.287 0.300 0.000 0.935 261 K CB -0.966 31.749 32.500 0.359 0.000 0.715 261 K HN 0.614 nan 8.250 nan 0.000 0.439 262 F N 1.533 121.418 119.950 -0.109 0.000 2.146 262 F HA -0.176 4.350 4.527 -0.002 0.000 0.298 262 F C 3.183 178.785 175.800 -0.330 0.000 1.096 262 F CA 1.884 59.503 58.000 -0.636 0.000 1.275 262 F CB -0.134 38.584 39.000 -0.471 0.000 1.008 262 F HN 0.400 nan 8.300 nan 0.000 0.480 263 Q N 0.447 120.132 119.800 -0.191 0.000 2.084 263 Q HA -0.201 4.138 4.340 -0.002 0.000 0.202 263 Q C 2.249 178.152 176.000 -0.162 0.000 0.978 263 Q CA 2.302 57.959 55.803 -0.243 0.000 0.844 263 Q CB -1.737 26.952 28.738 -0.082 0.000 0.898 263 Q HN 0.684 nan 8.270 nan 0.000 0.426 264 S N -0.536 115.161 115.700 -0.005 0.000 2.383 264 S HA 0.055 4.524 4.470 -0.002 0.000 0.227 264 S C 1.834 176.453 174.600 0.032 0.000 1.026 264 S CA 1.482 59.736 58.200 0.089 0.000 0.981 264 S CB -0.432 62.919 63.200 0.251 0.000 0.818 264 S HN 0.666 nan 8.310 nan 0.000 0.472 265 F N 2.664 122.465 119.950 -0.249 0.000 2.095 265 F HA -0.130 4.395 4.527 -0.002 0.000 0.298 265 F C 2.648 178.216 175.800 -0.387 0.000 1.104 265 F CA 1.833 59.483 58.000 -0.584 0.000 1.232 265 F CB -0.646 38.027 39.000 -0.544 0.000 0.987 265 F HN 0.244 nan 8.300 nan 0.000 0.475 266 I N 0.484 120.756 120.570 -0.498 0.000 2.226 266 I HA -0.162 4.007 4.170 -0.002 0.000 0.245 266 I C 2.321 178.155 176.117 -0.472 0.000 1.100 266 I CA 2.714 63.675 61.300 -0.566 0.000 1.374 266 I CB -2.203 35.444 38.000 -0.588 0.000 1.057 266 I HN 0.419 nan 8.210 nan 0.000 0.413 267 E N 0.696 120.696 120.200 -0.334 0.000 2.110 267 E HA -0.127 4.222 4.350 -0.002 0.000 0.193 267 E C 2.466 178.948 176.600 -0.198 0.000 0.988 267 E CA 2.111 58.377 56.400 -0.224 0.000 0.804 267 E CB -1.322 28.298 29.700 -0.133 0.000 0.745 267 E HN 1.139 nan 8.360 nan 0.000 0.458 268 S N -0.402 115.160 115.700 -0.230 0.000 2.371 268 S HA -0.051 4.418 4.470 -0.002 0.000 0.224 268 S C 2.418 176.875 174.600 -0.237 0.000 1.029 268 S CA 1.350 59.446 58.200 -0.174 0.000 0.978 268 S CB -0.776 62.348 63.200 -0.125 0.000 0.833 268 S HN 0.578 nan 8.310 nan 0.000 0.466 269 C N 0.554 119.586 119.300 -0.447 0.000 2.462 269 C HA 0.167 4.626 4.460 -0.002 0.000 0.278 269 C C 1.250 176.079 174.990 -0.268 0.000 1.253 269 C CA 0.125 58.893 59.018 -0.416 0.000 1.713 269 C CB -0.926 26.419 27.740 -0.657 0.000 2.049 269 C HN 0.629 nan 8.230 nan 0.000 0.477 270 L N 1.584 122.582 121.223 -0.375 0.000 2.466 270 L HA 0.312 4.651 4.340 -0.002 0.000 0.248 270 L C -0.684 176.158 176.870 -0.046 0.000 1.240 270 L CA 0.012 54.589 54.840 -0.438 0.000 1.180 270 L CB -0.314 41.272 42.059 -0.788 0.000 1.413 270 L HN 0.028 nan 8.230 nan 0.000 0.406 271 V N 2.023 122.039 119.914 0.170 0.000 2.334 271 V HA 0.169 4.288 4.120 -0.002 0.000 0.281 271 V C 1.086 177.358 176.094 0.296 0.000 1.016 271 V CA -0.626 61.776 62.300 0.170 0.000 0.832 271 V CB 1.527 33.401 31.823 0.084 0.000 0.999 271 V HN 0.572 nan 8.190 nan 0.000 0.439 272 K N 2.459 123.015 120.400 0.260 0.000 2.044 272 K HA -0.158 4.161 4.320 -0.002 0.000 0.210 272 K C 1.068 177.692 176.600 0.041 0.000 1.049 272 K CA 1.360 57.712 56.287 0.109 0.000 0.927 272 K CB -0.036 32.495 32.500 0.052 0.000 0.713 272 K HN 0.591 nan 8.250 nan 0.000 0.443 273 N N 1.349 120.078 118.700 0.048 0.000 2.402 273 N HA -0.067 4.672 4.740 -0.002 0.000 0.259 273 N C 0.893 176.416 175.510 0.022 0.000 1.167 273 N CA 0.116 53.175 53.050 0.015 0.000 0.949 273 N CB 0.345 38.818 38.487 -0.023 0.000 1.212 273 N HN 0.250 nan 8.380 nan 0.000 0.493 274 H N 2.126 121.192 119.070 -0.006 0.000 2.456 274 H HA -0.104 4.451 4.556 -0.002 0.000 0.296 274 H C 1.390 176.728 175.328 0.017 0.000 1.079 274 H CA 1.689 57.745 56.048 0.013 0.000 1.322 274 H CB -0.476 29.287 29.762 0.002 0.000 1.388 274 H HN 0.518 nan 8.280 nan 0.000 0.538 275 S N 0.797 116.182 115.700 -0.526 0.000 2.399 275 S HA -0.149 4.320 4.470 -0.002 0.000 0.231 275 S C 2.327 176.854 174.600 -0.122 0.000 1.022 275 S CA 2.121 60.126 58.200 -0.325 0.000 0.983 275 S CB -0.676 62.334 63.200 -0.318 0.000 0.803 275 S HN 0.738 nan 8.310 nan 0.000 0.480 276 Q N 0.103 119.856 119.800 -0.079 0.000 2.392 276 Q HA 0.313 4.652 4.340 -0.002 0.000 0.203 276 Q C 1.181 177.187 176.000 0.010 0.000 0.917 276 Q CA 0.040 55.828 55.803 -0.025 0.000 0.939 276 Q CB -0.342 28.385 28.738 -0.019 0.000 1.063 276 Q HN 0.717 nan 8.270 nan 0.000 0.516 277 R N 1.500 122.020 120.500 0.033 0.000 2.438 277 R HA 0.272 4.611 4.340 -0.002 0.000 0.287 277 R C -2.529 173.805 176.300 0.057 0.000 1.077 277 R CA -1.738 54.400 56.100 0.063 0.000 1.034 277 R CB 0.653 31.023 30.300 0.118 0.000 0.993 277 R HN 0.180 nan 8.270 nan 0.000 0.459 278 P HA 0.089 nan 4.420 nan 0.000 0.274 278 P C -1.076 176.273 177.300 0.080 0.000 1.237 278 P CA -0.202 62.936 63.100 0.064 0.000 0.793 278 P CB 0.939 32.682 31.700 0.073 0.000 0.977 279 A N 1.509 124.379 122.820 0.084 0.000 2.280 279 A HA 0.276 4.595 4.320 -0.002 0.000 0.268 279 A C 1.496 179.158 177.584 0.131 0.000 1.111 279 A CA 0.242 52.340 52.037 0.100 0.000 0.814 279 A CB -0.968 18.082 19.000 0.084 0.000 1.093 279 A HN 0.587 nan 8.150 nan 0.000 0.498 280 T N 0.229 114.887 114.554 0.172 0.000 2.652 280 T HA -0.066 4.283 4.350 -0.002 0.000 0.267 280 T C 2.163 176.948 174.700 0.141 0.000 1.039 280 T CA 2.257 64.466 62.100 0.182 0.000 1.153 280 T CB -0.783 68.227 68.868 0.237 0.000 0.863 280 T HN 0.952 nan 8.240 nan 0.000 0.428 281 E N 1.729 122.003 120.200 0.123 0.000 2.153 281 E HA -0.223 4.126 4.350 -0.002 0.000 0.194 281 E C 2.004 178.670 176.600 0.109 0.000 0.988 281 E CA 1.451 57.914 56.400 0.105 0.000 0.811 281 E CB -1.006 28.746 29.700 0.087 0.000 0.746 281 E HN 0.766 nan 8.360 nan 0.000 0.466 282 Q N -0.830 119.038 119.800 0.113 0.000 2.049 282 Q HA 0.066 4.405 4.340 -0.002 0.000 0.198 282 Q C 2.820 178.918 176.000 0.164 0.000 0.971 282 Q CA 1.721 57.595 55.803 0.119 0.000 0.833 282 Q CB -0.421 28.378 28.738 0.103 0.000 0.896 282 Q HN 0.637 nan 8.270 nan 0.000 0.434 283 L N -0.241 121.089 121.223 0.178 0.000 2.131 283 L HA -0.056 4.283 4.340 -0.002 0.000 0.210 283 L C 2.332 179.374 176.870 0.287 0.000 1.092 283 L CA 1.942 56.928 54.840 0.244 0.000 0.759 283 L CB -1.178 41.003 42.059 0.205 0.000 0.903 283 L HN 0.309 nan 8.230 nan 0.000 0.435 284 M N 0.334 120.055 119.600 0.201 0.000 2.229 284 M HA -0.072 4.407 4.480 -0.002 0.000 0.264 284 M C 2.663 179.053 176.300 0.150 0.000 1.063 284 M CA 1.985 57.379 55.300 0.158 0.000 1.114 284 M CB -0.146 32.523 32.600 0.115 0.000 1.387 284 M HN 0.511 nan 8.290 nan 0.000 0.420 285 K N -0.850 119.644 120.400 0.156 0.000 2.459 285 K HA -0.028 4.291 4.320 -0.002 0.000 0.193 285 K C 0.557 177.253 176.600 0.160 0.000 1.030 285 K CA 0.456 56.820 56.287 0.128 0.000 1.026 285 K CB -1.161 31.398 32.500 0.099 0.000 0.809 285 K HN 0.516 nan 8.250 nan 0.000 0.504 286 H N 1.009 120.167 119.070 0.148 0.000 2.928 286 H HA 0.063 4.617 4.556 -0.002 0.000 0.338 286 H C -1.887 173.538 175.328 0.161 0.000 1.047 286 H CA -1.738 54.423 56.048 0.189 0.000 1.435 286 H CB 1.697 31.653 29.762 0.323 0.000 1.428 286 H HN -0.055 nan 8.280 nan 0.000 0.590 287 P HA -0.214 nan 4.420 nan 0.000 0.217 287 P C 1.395 178.832 177.300 0.227 0.000 1.148 287 P CA 1.149 64.288 63.100 0.064 0.000 0.834 287 P CB -0.183 31.498 31.700 -0.031 0.000 0.783 288 F N -0.031 120.124 119.950 0.342 0.000 2.171 288 F HA -0.157 4.369 4.527 -0.001 0.000 0.300 288 F C 2.340 178.103 175.800 -0.062 0.000 1.090 288 F CA 1.550 59.629 58.000 0.130 0.000 1.293 288 F CB -0.785 38.268 39.000 0.089 0.000 1.013 288 F HN -0.156 nan 8.300 nan 0.000 0.486 289 I N -0.209 120.321 120.570 -0.066 0.000 2.494 289 I HA 0.090 4.259 4.170 -0.002 0.000 0.250 289 I C 2.431 178.494 176.117 -0.091 0.000 1.112 289 I CA 1.733 62.926 61.300 -0.179 0.000 1.438 289 I CB -1.976 36.003 38.000 -0.036 0.000 1.111 289 I HN 0.205 nan 8.210 nan 0.000 0.431 290 R N 1.256 121.761 120.500 0.008 0.000 2.092 290 R HA 0.057 4.396 4.340 -0.002 0.000 0.231 290 R C 1.474 177.763 176.300 -0.019 0.000 1.119 290 R CA 1.667 57.773 56.100 0.009 0.000 0.970 290 R CB -2.026 28.300 30.300 0.043 0.000 0.864 290 R HN 1.077 nan 8.270 nan 0.000 0.440 291 D N -0.033 120.352 120.400 -0.025 0.000 2.557 291 D HA 0.524 5.163 4.640 -0.002 0.000 0.236 291 D C 0.073 176.331 176.300 -0.070 0.000 1.154 291 D CA 0.335 54.317 54.000 -0.029 0.000 0.985 291 D CB 0.109 40.911 40.800 0.003 0.000 1.010 291 D HN 0.867 nan 8.370 nan 0.000 0.516 292 Q N 1.514 121.263 119.800 -0.085 0.000 2.700 292 Q HA 0.525 4.864 4.340 -0.002 0.000 0.249 292 Q C -1.554 174.410 176.000 -0.060 0.000 1.033 292 Q CA -0.956 54.785 55.803 -0.104 0.000 0.804 292 Q CB 0.689 29.335 28.738 -0.154 0.000 1.164 292 Q HN 0.472 nan 8.270 nan 0.000 0.500 293 P HA -0.065 nan 4.420 nan 0.000 0.221 293 P C 0.588 177.876 177.300 -0.019 0.000 1.150 293 P CA 1.499 64.585 63.100 -0.022 0.000 0.800 293 P CB -0.010 31.683 31.700 -0.012 0.000 0.787 294 N N 0.160 118.849 118.700 -0.019 0.000 2.714 294 N HA 0.110 4.849 4.740 -0.002 0.000 0.298 294 N C 1.232 176.730 175.510 -0.020 0.000 1.298 294 N CA 0.020 53.064 53.050 -0.009 0.000 1.007 294 N CB -0.810 37.684 38.487 0.011 0.000 1.318 294 N HN 0.056 nan 8.380 nan 0.000 0.516 295 E N -0.525 119.655 120.200 -0.033 0.000 2.160 295 E HA -0.208 4.141 4.350 -0.002 0.000 0.195 295 E C 2.713 179.287 176.600 -0.043 0.000 0.991 295 E CA 2.142 58.516 56.400 -0.045 0.000 0.810 295 E CB -0.183 29.491 29.700 -0.044 0.000 0.742 295 E HN 0.935 nan 8.360 nan 0.000 0.466 296 R N -0.616 119.865 120.500 -0.031 0.000 2.080 296 R HA 0.150 4.489 4.340 -0.002 0.000 0.222 296 R C 2.516 178.800 176.300 -0.027 0.000 1.107 296 R CA 1.739 57.821 56.100 -0.030 0.000 0.980 296 R CB -1.592 28.696 30.300 -0.021 0.000 0.879 296 R HN 0.569 nan 8.270 nan 0.000 0.439 297 Q N 0.137 119.929 119.800 -0.012 0.000 2.378 297 Q HA 0.479 4.818 4.340 -0.002 0.000 0.205 297 Q C 2.414 178.426 176.000 0.021 0.000 0.954 297 Q CA 1.440 57.246 55.803 0.006 0.000 0.901 297 Q CB -0.749 27.999 28.738 0.017 0.000 0.981 297 Q HN 0.902 nan 8.270 nan 0.000 0.483 298 V N -0.790 119.126 119.914 0.004 0.000 2.599 298 V HA -0.056 4.063 4.120 -0.002 0.000 0.245 298 V C 2.350 178.353 176.094 -0.151 0.000 1.046 298 V CA 1.732 64.034 62.300 0.002 0.000 1.065 298 V CB -0.381 31.458 31.823 0.026 0.000 0.703 298 V HN 0.456 nan 8.190 nan 0.000 0.464 299 R N -0.424 119.997 120.500 -0.132 0.000 2.081 299 R HA -0.092 4.247 4.340 -0.002 0.000 0.235 299 R C 2.316 178.524 176.300 -0.153 0.000 1.131 299 R CA 2.036 58.038 56.100 -0.162 0.000 0.960 299 R CB -1.003 29.232 30.300 -0.109 0.000 0.856 299 R HN 1.073 nan 8.270 nan 0.000 0.436 300 I N 0.064 120.579 120.570 -0.092 0.000 2.252 300 I HA -0.057 4.112 4.170 -0.002 0.000 0.245 300 I C 2.801 178.880 176.117 -0.064 0.000 1.102 300 I CA 2.702 63.964 61.300 -0.063 0.000 1.385 300 I CB -2.010 35.973 38.000 -0.028 0.000 1.064 300 I HN 0.639 nan 8.210 nan 0.000 0.414 301 Q N 0.180 119.953 119.800 -0.046 0.000 2.084 301 Q HA 0.009 4.348 4.340 -0.002 0.000 0.202 301 Q C 2.558 178.462 176.000 -0.160 0.000 0.978 301 Q CA 3.351 59.171 55.803 0.029 0.000 0.844 301 Q CB -1.700 27.189 28.738 0.252 0.000 0.898 301 Q HN 1.688 nan 8.270 nan 0.000 0.426 302 L N 0.374 121.288 121.223 -0.515 0.000 2.056 302 L HA 0.117 4.456 4.340 -0.002 0.000 0.207 302 L C 2.968 179.623 176.870 -0.358 0.000 1.078 302 L CA 3.190 57.578 54.840 -0.754 0.000 0.749 302 L CB -2.175 39.401 42.059 -0.804 0.000 0.901 302 L HN 0.786 nan 8.230 nan 0.000 0.433 303 K N 0.239 120.502 120.400 -0.228 0.000 2.057 303 K HA -0.150 4.169 4.320 -0.002 0.000 0.207 303 K C 2.142 178.691 176.600 -0.084 0.000 1.049 303 K CA 2.504 58.710 56.287 -0.134 0.000 0.931 303 K CB -2.143 30.298 32.500 -0.099 0.000 0.714 303 K HN 0.911 nan 8.250 nan 0.000 0.440 304 D N -1.092 119.271 120.400 -0.062 0.000 2.178 304 D HA -0.106 4.533 4.640 -0.002 0.000 0.202 304 D C 2.152 178.457 176.300 0.008 0.000 0.974 304 D CA 2.099 56.092 54.000 -0.012 0.000 0.841 304 D CB -1.075 39.735 40.800 0.017 0.000 0.953 304 D HN 0.933 nan 8.370 nan 0.000 0.478 305 H N -0.420 118.649 119.070 -0.000 0.000 2.389 305 H HA 0.249 4.804 4.556 -0.002 0.000 0.299 305 H C 2.479 177.813 175.328 0.010 0.000 1.081 305 H CA 1.248 57.326 56.048 0.051 0.000 1.345 305 H CB -0.440 29.383 29.762 0.102 0.000 1.393 305 H HN 0.510 nan 8.280 nan 0.000 0.520 306 I N 1.300 121.843 120.570 -0.045 0.000 2.202 306 I HA -0.146 4.023 4.170 -0.002 0.000 0.242 306 I C 3.020 179.128 176.117 -0.014 0.000 1.091 306 I CA 1.661 62.937 61.300 -0.040 0.000 1.368 306 I CB -0.572 37.383 38.000 -0.075 0.000 1.058 306 I HN 0.686 nan 8.210 nan 0.000 0.410 307 D N 0.628 121.021 120.400 -0.013 0.000 2.178 307 D HA -0.174 4.464 4.640 -0.002 0.000 0.201 307 D C 2.293 178.600 176.300 0.012 0.000 0.980 307 D CA 1.208 55.208 54.000 -0.000 0.000 0.842 307 D CB -0.513 40.286 40.800 -0.002 0.000 0.948 307 D HN 0.344 nan 8.370 nan 0.000 0.472 308 R N -0.429 120.082 120.500 0.019 0.000 2.115 308 R HA -0.029 4.310 4.340 -0.002 0.000 0.230 308 R C 2.555 178.871 176.300 0.028 0.000 1.111 308 R CA 1.552 57.669 56.100 0.028 0.000 0.976 308 R CB -0.136 30.188 30.300 0.041 0.000 0.870 308 R HN 0.397 nan 8.270 nan 0.000 0.445 309 T N 0.656 115.226 114.554 0.026 0.000 2.896 309 T HA -0.074 4.275 4.350 -0.002 0.000 0.263 309 T C 2.236 176.949 174.700 0.022 0.000 1.050 309 T CA 1.784 63.900 62.100 0.026 0.000 1.140 309 T CB -0.032 68.851 68.868 0.026 0.000 0.877 309 T HN 0.392 nan 8.240 nan 0.000 0.457 310 K N 1.628 122.040 120.400 0.019 0.000 2.076 310 K HA 0.159 4.478 4.320 -0.002 0.000 0.204 310 K C 2.488 179.100 176.600 0.021 0.000 1.051 310 K CA 1.706 58.005 56.287 0.021 0.000 0.949 310 K CB -1.331 31.181 32.500 0.021 0.000 0.726 310 K HN 0.535 nan 8.250 nan 0.000 0.443 311 K N 0.606 121.017 120.400 0.019 0.000 1.984 311 K HA 0.086 4.405 4.320 -0.002 0.000 0.209 311 K C 2.093 178.704 176.600 0.018 0.000 1.046 311 K CA 1.784 58.082 56.287 0.018 0.000 0.934 311 K CB -1.372 31.138 32.500 0.017 0.000 0.717 311 K HN 0.771 nan 8.250 nan 0.000 0.438 312 K N 1.410 121.822 120.400 0.020 0.000 2.110 312 K HA 0.571 4.890 4.320 -0.002 0.000 0.260 312 K C 0.674 177.286 176.600 0.020 0.000 1.126 312 K CA 0.980 57.279 56.287 0.020 0.000 1.005 312 K CB -1.974 30.539 32.500 0.022 0.000 1.336 312 K HN 1.531 nan 8.250 nan 0.000 0.369 313 R N 0.000 120.511 120.500 0.019 0.000 2.786 313 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 313 R CA 0.000 56.111 56.100 0.019 0.000 0.921 313 R CB 0.000 30.311 30.300 0.018 0.000 0.687 313 R HN 0.000 nan 8.270 nan 0.000 0.535