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 3hwk_1_B DATA FIRST_RESID 27 DATA SEQUENCE DIKKGLAGVV VDTTAISKVV PQTNSLTYRG YPVQDLAARC SFEQVAFLLW DATA SEQUENCE RGELPTDAEL ALFSQRERAS RRVDRSMLSL LAKLPDNCHP MDVVRTAISY DATA SEQUENCE LGAEDPDEDD AAANRAKAMR MMAVLPTIVA IDMRRRRGLP PIAPHSGLGY DATA SEQUENCE AQNFLHMCFG EVPETAVVSA FEQSMILYAE HGFNASTFAA RVVTSTQSDI DATA SEQUENCE YSAVTGAIGA LKGRLHGGAN EAVMHDMIEI GDPANAREWL RAKLARKEKI DATA SEQUENCE MGFGHRVYRH GDSRVPTMKR ALERVGTVRD GQRWLDIYQV LAAEMASATG DATA SEQUENCE ILPNLDFPTG PAYYLMGFDI ASFTPIFVMS RITGWTAHIM EQATANALIR DATA SEQUENCE PLSAYCGHEQ RVLP 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 27 D HA 0.000 nan 4.640 nan 0.000 0.175 27 D C 0.000 176.304 176.300 0.006 0.000 2.045 27 D CA 0.000 54.004 54.000 0.006 0.000 0.868 27 D CB 0.000 40.803 40.800 0.004 0.000 0.688 28 I N 3.512 124.084 120.570 0.004 0.000 2.315 28 I HA 0.303 4.475 4.170 0.003 0.000 0.291 28 I C 0.449 176.566 176.117 0.001 0.000 1.006 28 I CA -0.773 60.529 61.300 0.005 0.000 1.265 28 I CB 1.318 39.321 38.000 0.004 0.000 1.387 28 I HN 0.074 nan 8.210 nan 0.000 0.475 29 K N 6.196 126.597 120.400 0.001 0.000 2.758 29 K HA 0.201 4.523 4.320 0.003 0.000 0.250 29 K C -0.034 176.562 176.600 -0.008 0.000 1.268 29 K CA -0.490 55.794 56.287 -0.005 0.000 1.228 29 K CB -0.227 32.270 32.500 -0.005 0.000 1.715 29 K HN 0.359 nan 8.250 nan 0.000 0.334 30 K N 0.344 120.739 120.400 -0.008 0.000 2.491 30 K HA -0.054 4.268 4.320 0.003 0.000 0.279 30 K C 1.024 177.614 176.600 -0.018 0.000 1.026 30 K CA 1.008 57.289 56.287 -0.009 0.000 1.070 30 K CB 0.255 32.749 32.500 -0.009 0.000 0.887 30 K HN 0.789 nan 8.250 nan 0.000 0.481 31 G N 3.252 112.041 108.800 -0.018 0.000 2.175 31 G HA2 -0.318 3.643 3.960 0.003 0.000 0.265 31 G HA3 -0.318 3.643 3.960 0.003 0.000 0.265 31 G C 0.526 175.391 174.900 -0.059 0.000 0.979 31 G CA 0.390 45.471 45.100 -0.033 0.000 0.663 31 G HN 0.750 nan 8.290 nan 0.000 0.533 32 L N -2.651 118.541 121.223 -0.051 0.000 3.976 32 L HA -0.238 4.104 4.340 0.003 0.000 0.418 32 L C 1.513 178.336 176.870 -0.078 0.000 1.177 32 L CA 0.423 55.219 54.840 -0.073 0.000 0.968 32 L CB -1.987 39.992 42.059 -0.134 0.000 1.933 32 L HN 1.391 nan 8.230 nan 0.000 0.976 33 A N 0.379 123.165 122.820 -0.058 0.000 2.515 33 A HA 0.446 4.768 4.320 0.003 0.000 0.263 33 A C 1.571 179.129 177.584 -0.043 0.000 1.096 33 A CA 0.953 52.959 52.037 -0.052 0.000 0.769 33 A CB 0.129 19.106 19.000 -0.038 0.000 1.040 33 A HN 1.287 nan 8.150 nan 0.000 0.505 34 G N 1.426 110.198 108.800 -0.047 0.000 2.199 34 G HA2 -0.190 3.772 3.960 0.003 0.000 0.254 34 G HA3 -0.190 3.772 3.960 0.003 0.000 0.254 34 G C 0.201 175.080 174.900 -0.035 0.000 0.982 34 G CA 0.106 45.184 45.100 -0.037 0.000 0.632 34 G HN 1.419 nan 8.290 nan 0.000 0.529 35 V N 1.904 121.792 119.914 -0.042 0.000 2.432 35 V HA 0.478 4.599 4.120 0.003 0.000 0.271 35 V C 0.943 177.021 176.094 -0.027 0.000 1.046 35 V CA -0.633 61.649 62.300 -0.030 0.000 0.945 35 V CB 1.640 33.446 31.823 -0.030 0.000 0.992 35 V HN 0.277 nan 8.190 nan 0.000 0.471 36 V N 6.142 126.051 119.914 -0.009 0.000 2.455 36 V HA 0.130 4.252 4.120 0.003 0.000 0.273 36 V C 0.805 176.932 176.094 0.056 0.000 1.045 36 V CA 0.173 62.478 62.300 0.008 0.000 0.976 36 V CB 1.247 33.067 31.823 -0.005 0.000 0.993 36 V HN 0.713 nan 8.190 nan 0.000 0.475 37 V N 2.942 122.932 119.914 0.126 0.000 3.635 37 V HA 0.281 4.403 4.120 0.003 0.000 0.266 37 V C 0.288 176.529 176.094 0.247 0.000 1.316 37 V CA 0.834 63.238 62.300 0.174 0.000 1.060 37 V CB 0.510 32.430 31.823 0.161 0.000 0.820 37 V HN 1.007 nan 8.190 nan 0.000 0.447 38 D N -2.367 118.227 120.400 0.324 0.000 2.738 38 D HA 0.221 4.862 4.640 0.003 0.000 0.308 38 D C -0.982 175.450 176.300 0.220 0.000 1.311 38 D CA -0.105 54.084 54.000 0.315 0.000 0.799 38 D CB 2.171 43.244 40.800 0.455 0.000 1.332 38 D HN -0.046 nan 8.370 nan 0.000 0.441 39 T N -0.284 114.376 114.554 0.176 0.000 2.895 39 T HA 0.662 5.014 4.350 0.003 0.000 0.283 39 T C -0.834 173.939 174.700 0.122 0.000 1.014 39 T CA -0.071 62.081 62.100 0.086 0.000 1.037 39 T CB 1.183 70.084 68.868 0.055 0.000 1.006 39 T HN 0.289 nan 8.240 nan 0.000 0.468 40 T N 1.413 115.986 114.554 0.031 0.000 2.900 40 T HA 0.666 5.018 4.350 0.003 0.000 0.303 40 T C 0.127 174.820 174.700 -0.011 0.000 1.142 40 T CA -0.025 62.102 62.100 0.044 0.000 1.007 40 T CB 1.225 70.131 68.868 0.064 0.000 1.156 40 T HN 0.628 nan 8.240 nan 0.000 0.490 41 A N 3.036 125.844 122.820 -0.020 0.000 2.431 41 A HA 0.419 4.741 4.320 0.003 0.000 0.239 41 A C 1.584 179.143 177.584 -0.040 0.000 1.230 41 A CA -0.100 51.919 52.037 -0.029 0.000 0.928 41 A CB -0.352 18.635 19.000 -0.022 0.000 1.006 41 A HN 0.788 nan 8.150 nan 0.000 0.520 42 I N 0.055 120.585 120.570 -0.066 0.000 2.339 42 I HA 0.003 4.175 4.170 0.003 0.000 0.245 42 I C 1.128 177.247 176.117 0.002 0.000 1.096 42 I CA 1.235 62.486 61.300 -0.080 0.000 1.408 42 I CB 0.141 38.000 38.000 -0.235 0.000 1.092 42 I HN 0.410 nan 8.210 nan 0.000 0.423 43 S N -0.143 115.582 115.700 0.041 0.000 2.596 43 S HA 0.595 5.067 4.470 0.003 0.000 0.270 43 S C -0.830 173.798 174.600 0.047 0.000 1.155 43 S CA -0.871 57.398 58.200 0.114 0.000 0.827 43 S CB 2.969 66.301 63.200 0.220 0.000 1.130 43 S HN 0.117 nan 8.310 nan 0.000 0.467 44 K N 0.952 121.384 120.400 0.053 0.000 2.557 44 K HA 0.478 4.800 4.320 0.003 0.000 0.261 44 K C -1.925 174.683 176.600 0.013 0.000 0.932 44 K CA -0.716 55.568 56.287 -0.004 0.000 0.829 44 K CB 2.294 34.785 32.500 -0.016 0.000 1.358 44 K HN 0.617 nan 8.250 nan 0.000 0.430 45 V N 3.873 123.773 119.914 -0.022 0.000 2.389 45 V HA 0.119 4.241 4.120 0.003 0.000 0.264 45 V C 0.083 176.186 176.094 0.015 0.000 1.049 45 V CA -0.694 61.616 62.300 0.017 0.000 0.932 45 V CB 1.097 32.914 31.823 -0.010 0.000 1.011 45 V HN 0.452 nan 8.190 nan 0.000 0.475 46 V N 10.021 129.952 119.914 0.028 0.000 2.403 46 V HA 0.081 4.203 4.120 0.003 0.000 0.265 46 V C -0.532 175.579 176.094 0.028 0.000 1.034 46 V CA -0.722 61.589 62.300 0.018 0.000 1.036 46 V CB 0.832 32.663 31.823 0.013 0.000 1.032 46 V HN 0.780 nan 8.190 nan 0.000 0.478 47 P HA -0.209 nan 4.420 nan 0.000 0.218 47 P C 1.580 178.898 177.300 0.029 0.000 1.148 47 P CA 1.894 65.013 63.100 0.030 0.000 0.822 47 P CB 0.365 32.076 31.700 0.018 0.000 0.784 48 Q N 0.369 120.179 119.800 0.017 0.000 1.967 48 Q HA -0.181 4.161 4.340 0.003 0.000 0.202 48 Q C 2.264 178.271 176.000 0.011 0.000 0.985 48 Q CA 2.675 58.484 55.803 0.010 0.000 0.839 48 Q CB -2.220 26.521 28.738 0.004 0.000 0.906 48 Q HN 0.355 nan 8.270 nan 0.000 0.423 49 T N -1.266 113.297 114.554 0.014 0.000 3.067 49 T HA 0.012 4.364 4.350 0.003 0.000 0.261 49 T C 0.850 175.564 174.700 0.025 0.000 1.110 49 T CA 1.065 63.173 62.100 0.013 0.000 1.113 49 T CB -0.317 68.556 68.868 0.008 0.000 0.917 49 T HN 0.779 nan 8.240 nan 0.000 0.499 50 N N 0.441 119.169 118.700 0.046 0.000 2.754 50 N HA -0.150 4.592 4.740 0.003 0.000 0.248 50 N C -1.148 174.406 175.510 0.072 0.000 1.093 50 N CA 0.685 53.783 53.050 0.081 0.000 0.699 50 N CB -1.763 36.774 38.487 0.084 0.000 1.016 50 N HN 0.325 nan 8.380 nan 0.000 0.552 51 S N 0.501 116.232 115.700 0.052 0.000 2.452 51 S HA 0.432 4.904 4.470 0.003 0.000 0.284 51 S C -0.048 174.588 174.600 0.060 0.000 1.171 51 S CA -0.706 57.516 58.200 0.037 0.000 1.064 51 S CB 1.058 64.266 63.200 0.013 0.000 0.967 51 S HN 0.389 nan 8.310 nan 0.000 0.484 52 L N 5.570 126.838 121.223 0.075 0.000 2.410 52 L HA 0.419 4.761 4.340 0.003 0.000 0.273 52 L C 0.395 177.266 176.870 0.002 0.000 1.152 52 L CA 0.502 55.395 54.840 0.089 0.000 0.855 52 L CB 0.353 42.509 42.059 0.161 0.000 1.129 52 L HN 0.697 nan 8.230 nan 0.000 0.463 53 T N 1.878 116.462 114.554 0.050 0.000 2.885 53 T HA 0.536 4.888 4.350 0.003 0.000 0.285 53 T C -0.820 174.016 174.700 0.227 0.000 1.019 53 T CA -0.597 61.533 62.100 0.050 0.000 1.010 53 T CB 1.103 69.994 68.868 0.038 0.000 1.022 53 T HN 0.307 nan 8.240 nan 0.000 0.466 54 Y N 2.075 122.418 120.300 0.072 0.000 2.334 54 Y HA 0.490 5.042 4.550 0.003 0.000 0.336 54 Y C 0.851 176.775 175.900 0.040 0.000 0.960 54 Y CA -1.652 56.485 58.100 0.062 0.000 1.164 54 Y CB 1.057 39.562 38.460 0.074 0.000 1.155 54 Y HN 0.704 nan 8.280 nan 0.000 0.478 55 R N 1.818 122.397 120.500 0.133 0.000 3.387 55 R HA -0.248 4.094 4.340 0.003 0.000 0.254 55 R C 1.125 177.326 176.300 -0.165 0.000 1.006 55 R CA 1.009 57.111 56.100 0.003 0.000 0.677 55 R CB -2.033 28.285 30.300 0.030 0.000 1.063 55 R HN 1.211 nan 8.270 nan 0.000 0.453 56 G N -2.026 106.692 108.800 -0.137 0.000 2.254 56 G HA2 -0.349 3.613 3.960 0.003 0.000 0.225 56 G HA3 -0.349 3.613 3.960 0.003 0.000 0.225 56 G C -0.212 174.548 174.900 -0.233 0.000 1.003 56 G CA 0.171 45.119 45.100 -0.252 0.000 0.622 56 G HN 0.302 nan 8.290 nan 0.000 0.507 57 Y N 2.021 122.339 120.300 0.029 0.000 2.313 57 Y HA 0.543 5.095 4.550 0.003 0.000 0.332 57 Y C -2.024 173.849 175.900 -0.045 0.000 1.071 57 Y CA -2.729 55.369 58.100 -0.003 0.000 1.169 57 Y CB 1.062 39.524 38.460 0.002 0.000 1.192 57 Y HN -0.036 nan 8.280 nan 0.000 0.487 58 P HA -0.042 nan 4.420 nan 0.000 0.267 58 P C 0.882 178.128 177.300 -0.091 0.000 1.205 58 P CA 0.174 63.270 63.100 -0.006 0.000 0.765 58 P CB 1.164 32.866 31.700 0.003 0.000 0.828 59 V N 3.806 123.589 119.914 -0.218 0.000 2.490 59 V HA -0.258 3.863 4.120 0.003 0.000 0.250 59 V C 2.187 178.160 176.094 -0.201 0.000 1.061 59 V CA 2.085 64.167 62.300 -0.364 0.000 1.064 59 V CB -0.877 30.611 31.823 -0.558 0.000 0.670 59 V HN 0.634 nan 8.190 nan 0.000 0.461 60 Q N -0.867 118.853 119.800 -0.134 0.000 2.170 60 Q HA -0.224 4.118 4.340 0.003 0.000 0.203 60 Q C 1.586 177.537 176.000 -0.082 0.000 0.976 60 Q CA 2.095 57.838 55.803 -0.100 0.000 0.858 60 Q CB -0.686 28.005 28.738 -0.078 0.000 0.907 60 Q HN 0.616 nan 8.270 nan 0.000 0.433 61 D N 1.306 121.663 120.400 -0.073 0.000 2.137 61 D HA 0.015 4.657 4.640 0.003 0.000 0.202 61 D C 2.379 178.630 176.300 -0.082 0.000 0.970 61 D CA 0.644 54.605 54.000 -0.064 0.000 0.837 61 D CB -0.184 40.590 40.800 -0.044 0.000 0.981 61 D HN 0.203 nan 8.370 nan 0.000 0.475 62 L N 1.136 122.304 121.223 -0.093 0.000 2.013 62 L HA -0.208 4.134 4.340 0.003 0.000 0.212 62 L C 2.595 179.424 176.870 -0.067 0.000 1.073 62 L CA 1.444 56.230 54.840 -0.090 0.000 0.753 62 L CB -0.492 41.522 42.059 -0.075 0.000 0.890 62 L HN -0.014 nan 8.230 nan 0.000 0.432 63 A N -0.379 122.395 122.820 -0.076 0.000 1.972 63 A HA -0.103 4.219 4.320 0.003 0.000 0.219 63 A C 2.465 180.018 177.584 -0.051 0.000 1.169 63 A CA 1.643 53.644 52.037 -0.061 0.000 0.635 63 A CB -0.588 18.361 19.000 -0.085 0.000 0.810 63 A HN 0.424 nan 8.150 nan 0.000 0.446 64 A N -0.759 122.027 122.820 -0.057 0.000 1.970 64 A HA 0.014 4.336 4.320 0.003 0.000 0.216 64 A C 2.182 179.741 177.584 -0.041 0.000 1.170 64 A CA 1.239 53.247 52.037 -0.047 0.000 0.645 64 A CB -0.155 18.816 19.000 -0.049 0.000 0.816 64 A HN 0.503 nan 8.150 nan 0.000 0.447 65 R N -2.472 117.997 120.500 -0.051 0.000 2.419 65 R HA 0.243 4.585 4.340 0.003 0.000 0.235 65 R C -0.462 175.804 176.300 -0.055 0.000 0.899 65 R CA -0.008 56.059 56.100 -0.054 0.000 1.048 65 R CB 0.407 30.665 30.300 -0.070 0.000 1.182 65 R HN 0.445 nan 8.270 nan 0.000 0.544 66 C N 0.863 120.132 119.300 -0.052 0.000 2.595 66 C HA 0.523 4.985 4.460 0.003 0.000 0.338 66 C C 0.847 175.834 174.990 -0.005 0.000 1.219 66 C CA -0.873 58.116 59.018 -0.048 0.000 1.811 66 C CB 1.784 29.479 27.740 -0.075 0.000 2.313 66 C HN 0.419 nan 8.230 nan 0.000 0.499 67 S N 0.337 116.039 115.700 0.004 0.000 2.652 67 S HA 0.399 4.871 4.470 0.003 0.000 0.270 67 S C 0.523 175.168 174.600 0.075 0.000 1.243 67 S CA -0.281 57.957 58.200 0.064 0.000 0.999 67 S CB 0.279 63.526 63.200 0.078 0.000 0.973 67 S HN 0.661 nan 8.310 nan 0.000 0.544 68 F N 1.560 121.481 119.950 -0.048 0.000 2.171 68 F HA -0.001 4.528 4.527 0.003 0.000 0.300 68 F C 2.007 177.721 175.800 -0.144 0.000 1.090 68 F CA 1.726 59.640 58.000 -0.144 0.000 1.293 68 F CB -0.749 38.089 39.000 -0.271 0.000 1.013 68 F HN 0.749 nan 8.300 nan 0.000 0.486 69 E N 0.097 120.268 120.200 -0.047 0.000 2.058 69 E HA -0.267 4.085 4.350 0.003 0.000 0.194 69 E C 2.193 178.621 176.600 -0.286 0.000 0.997 69 E CA 1.865 58.245 56.400 -0.033 0.000 0.801 69 E CB -0.405 29.426 29.700 0.219 0.000 0.746 69 E HN 0.537 nan 8.360 nan 0.000 0.450 70 Q N -0.121 119.551 119.800 -0.213 0.000 2.084 70 Q HA -0.128 4.213 4.340 0.003 0.000 0.202 70 Q C 2.244 178.108 176.000 -0.226 0.000 0.978 70 Q CA 1.334 56.990 55.803 -0.245 0.000 0.844 70 Q CB -0.002 28.634 28.738 -0.170 0.000 0.898 70 Q HN 0.155 nan 8.270 nan 0.000 0.426 71 V N 0.552 120.327 119.914 -0.231 0.000 2.358 71 V HA -0.245 3.877 4.120 0.003 0.000 0.246 71 V C 2.168 178.020 176.094 -0.404 0.000 1.047 71 V CA 1.674 63.857 62.300 -0.195 0.000 1.035 71 V CB -0.853 30.924 31.823 -0.076 0.000 0.658 71 V HN 0.404 nan 8.190 nan 0.000 0.452 72 A N -0.368 122.035 122.820 -0.695 0.000 1.877 72 A HA -0.251 4.071 4.320 0.003 0.000 0.216 72 A C 2.134 179.262 177.584 -0.761 0.000 1.186 72 A CA 2.090 53.545 52.037 -0.969 0.000 0.620 72 A CB -0.783 17.594 19.000 -1.039 0.000 0.822 72 A HN 0.519 nan 8.150 nan 0.000 0.443 73 F N 0.199 119.685 119.950 -0.774 0.000 2.069 73 F HA -0.225 4.304 4.527 0.003 0.000 0.298 73 F C 1.986 177.630 175.800 -0.259 0.000 1.113 73 F CA 2.021 59.677 58.000 -0.573 0.000 1.214 73 F CB -0.295 38.197 39.000 -0.848 0.000 0.978 73 F HN 0.232 nan 8.300 nan 0.000 0.474 74 L N 0.714 121.974 121.223 0.062 0.000 1.997 74 L HA -0.260 4.082 4.340 0.003 0.000 0.216 74 L C 2.143 178.986 176.870 -0.046 0.000 1.074 74 L CA 1.973 56.864 54.840 0.085 0.000 0.763 74 L CB -1.028 41.091 42.059 0.101 0.000 0.890 74 L HN 0.298 nan 8.230 nan 0.000 0.434 75 L N -2.066 119.037 121.223 -0.200 0.000 2.042 75 L HA -0.246 4.096 4.340 0.003 0.000 0.210 75 L C 2.457 179.249 176.870 -0.129 0.000 1.076 75 L CA 1.327 56.017 54.840 -0.250 0.000 0.749 75 L CB -0.715 41.065 42.059 -0.466 0.000 0.893 75 L HN 0.444 nan 8.230 nan 0.000 0.432 76 W N 0.096 121.295 121.300 -0.167 0.000 2.409 76 W HA -0.027 4.635 4.660 0.004 0.000 0.299 76 W C 2.659 179.046 176.519 -0.219 0.000 1.203 76 W CA 0.601 57.839 57.345 -0.178 0.000 1.298 76 W CB -0.435 28.924 29.460 -0.169 0.000 1.127 76 W HN 0.111 nan 8.180 nan 0.000 0.528 77 R N -1.061 119.377 120.500 -0.103 0.000 2.206 77 R HA 0.185 4.527 4.340 0.003 0.000 0.198 77 R C 1.728 177.995 176.300 -0.055 0.000 0.986 77 R CA 1.050 57.040 56.100 -0.183 0.000 1.029 77 R CB -0.342 29.638 30.300 -0.533 0.000 0.966 77 R HN 0.222 nan 8.270 nan 0.000 0.487 78 G N 1.312 110.104 108.800 -0.013 0.000 2.176 78 G HA2 -0.200 3.762 3.960 0.003 0.000 0.253 78 G HA3 -0.200 3.762 3.960 0.003 0.000 0.253 78 G C -0.102 174.848 174.900 0.082 0.000 0.979 78 G CA 0.132 45.248 45.100 0.026 0.000 0.641 78 G HN 0.267 nan 8.290 nan 0.000 0.530 79 E N -0.558 119.734 120.200 0.153 0.000 2.393 79 E HA 0.579 4.931 4.350 0.003 0.000 0.273 79 E C 0.377 177.173 176.600 0.328 0.000 0.918 79 E CA -0.936 55.605 56.400 0.234 0.000 0.773 79 E CB 1.493 31.315 29.700 0.202 0.000 1.275 79 E HN 0.222 nan 8.360 nan 0.000 0.451 80 L N 2.847 124.215 121.223 0.241 0.000 2.483 80 L HA 0.134 4.476 4.340 0.003 0.000 0.276 80 L C -1.817 175.009 176.870 -0.073 0.000 1.213 80 L CA -1.210 53.671 54.840 0.068 0.000 0.843 80 L CB -0.128 41.904 42.059 -0.046 0.000 1.107 80 L HN 0.169 nan 8.230 nan 0.000 0.487 81 P HA 0.127 nan 4.420 nan 0.000 0.277 81 P C -0.445 176.612 177.300 -0.405 0.000 1.240 81 P CA -0.536 62.009 63.100 -0.924 0.000 0.798 81 P CB 0.771 31.541 31.700 -1.551 0.000 0.979 82 T N -2.220 112.169 114.554 -0.275 0.000 2.726 82 T HA 0.038 4.390 4.350 0.003 0.000 0.294 82 T C 1.108 175.710 174.700 -0.164 0.000 1.013 82 T CA -0.205 61.805 62.100 -0.150 0.000 0.996 82 T CB 0.233 69.060 68.868 -0.068 0.000 1.016 82 T HN 0.408 nan 8.240 nan 0.000 0.529 83 D N 0.377 120.719 120.400 -0.097 0.000 2.104 83 D HA -0.176 4.466 4.640 0.003 0.000 0.194 83 D C 2.223 178.491 176.300 -0.053 0.000 0.994 83 D CA 1.643 55.600 54.000 -0.072 0.000 0.830 83 D CB -0.267 40.508 40.800 -0.041 0.000 0.959 83 D HN 0.725 nan 8.370 nan 0.000 0.452 84 A N 0.818 123.617 122.820 -0.034 0.000 1.929 84 A HA -0.151 4.171 4.320 0.003 0.000 0.216 84 A C 2.047 179.635 177.584 0.006 0.000 1.176 84 A CA 1.224 53.260 52.037 -0.002 0.000 0.628 84 A CB -0.411 18.596 19.000 0.013 0.000 0.816 84 A HN 0.241 nan 8.150 nan 0.000 0.444 85 E N -0.682 119.497 120.200 -0.035 0.000 2.077 85 E HA -0.198 4.154 4.350 0.003 0.000 0.193 85 E C 1.924 178.491 176.600 -0.056 0.000 0.989 85 E CA 1.275 57.659 56.400 -0.025 0.000 0.800 85 E CB -0.249 29.371 29.700 -0.135 0.000 0.746 85 E HN 0.491 nan 8.360 nan 0.000 0.452 86 L N 0.886 121.996 121.223 -0.188 0.000 2.046 86 L HA -0.103 4.238 4.340 0.003 0.000 0.208 86 L C 2.175 179.094 176.870 0.082 0.000 1.077 86 L CA 1.919 56.690 54.840 -0.116 0.000 0.747 86 L CB -0.611 41.339 42.059 -0.180 0.000 0.896 86 L HN 0.045 nan 8.230 nan 0.000 0.432 87 A N -0.666 122.186 122.820 0.053 0.000 1.908 87 A HA -0.214 4.108 4.320 0.003 0.000 0.218 87 A C 2.238 179.895 177.584 0.122 0.000 1.181 87 A CA 2.023 54.109 52.037 0.081 0.000 0.627 87 A CB -0.993 18.037 19.000 0.050 0.000 0.818 87 A HN 0.482 nan 8.150 nan 0.000 0.445 88 L N -1.693 119.613 121.223 0.139 0.000 2.027 88 L HA -0.024 4.318 4.340 0.003 0.000 0.206 88 L C 2.200 179.197 176.870 0.210 0.000 1.074 88 L CA 2.163 57.095 54.840 0.154 0.000 0.745 88 L CB -0.852 41.300 42.059 0.153 0.000 0.898 88 L HN 0.419 nan 8.230 nan 0.000 0.433 89 F N -0.451 119.581 119.950 0.137 0.000 2.065 89 F HA -0.293 4.236 4.527 0.003 0.000 0.298 89 F C 2.844 178.736 175.800 0.153 0.000 1.112 89 F CA 2.086 60.200 58.000 0.190 0.000 1.212 89 F CB -0.569 38.598 39.000 0.278 0.000 0.975 89 F HN 0.228 nan 8.300 nan 0.000 0.476 90 S N -0.528 115.389 115.700 0.362 0.000 2.368 90 S HA -0.285 4.187 4.470 0.003 0.000 0.225 90 S C 2.119 176.790 174.600 0.117 0.000 1.030 90 S CA 1.582 59.924 58.200 0.236 0.000 0.999 90 S CB -0.577 62.756 63.200 0.221 0.000 0.844 90 S HN 0.674 nan 8.310 nan 0.000 0.459 91 Q N 0.229 120.090 119.800 0.102 0.000 2.061 91 Q HA -0.132 4.210 4.340 0.003 0.000 0.204 91 Q C 2.378 178.400 176.000 0.035 0.000 0.984 91 Q CA 1.477 57.321 55.803 0.067 0.000 0.846 91 Q CB -0.093 28.684 28.738 0.066 0.000 0.902 91 Q HN 0.518 nan 8.270 nan 0.000 0.421 92 R N 0.039 120.543 120.500 0.006 0.000 2.092 92 R HA -0.115 4.227 4.340 0.003 0.000 0.231 92 R C 2.369 178.635 176.300 -0.057 0.000 1.119 92 R CA 1.177 57.256 56.100 -0.034 0.000 0.970 92 R CB -0.252 30.009 30.300 -0.065 0.000 0.864 92 R HN 0.351 nan 8.270 nan 0.000 0.440 93 E N 1.544 121.682 120.200 -0.103 0.000 2.058 93 E HA -0.207 4.145 4.350 0.003 0.000 0.194 93 E C 1.884 178.517 176.600 0.055 0.000 0.997 93 E CA 1.434 57.810 56.400 -0.040 0.000 0.801 93 E CB 0.077 29.761 29.700 -0.026 0.000 0.746 93 E HN 0.280 nan 8.360 nan 0.000 0.450 94 R N -0.216 120.326 120.500 0.070 0.000 2.115 94 R HA -0.017 4.325 4.340 0.003 0.000 0.230 94 R C 2.216 178.551 176.300 0.059 0.000 1.111 94 R CA 0.957 57.107 56.100 0.083 0.000 0.976 94 R CB -0.200 30.155 30.300 0.092 0.000 0.870 94 R HN 0.099 nan 8.270 nan 0.000 0.445 95 A N 0.113 122.958 122.820 0.041 0.000 2.235 95 A HA 0.038 4.360 4.320 0.003 0.000 0.208 95 A C 1.446 179.050 177.584 0.032 0.000 1.172 95 A CA 0.693 52.749 52.037 0.032 0.000 0.786 95 A CB 0.203 19.217 19.000 0.024 0.000 0.804 95 A HN 0.113 nan 8.150 nan 0.000 0.479 96 S N -1.031 114.693 115.700 0.040 0.000 2.559 96 S HA 0.129 4.601 4.470 0.003 0.000 0.226 96 S C 1.510 176.148 174.600 0.065 0.000 1.000 96 S CA -0.349 57.878 58.200 0.046 0.000 0.948 96 S CB 0.103 63.325 63.200 0.037 0.000 0.870 96 S HN 0.618 nan 8.310 nan 0.000 0.497 97 R N 1.619 122.159 120.500 0.068 0.000 2.193 97 R HA 0.110 4.451 4.340 0.003 0.000 0.213 97 R C 1.331 177.667 176.300 0.060 0.000 1.055 97 R CA 0.458 56.602 56.100 0.075 0.000 0.995 97 R CB -0.228 30.119 30.300 0.078 0.000 0.893 97 R HN 0.285 nan 8.270 nan 0.000 0.459 98 R N 1.823 122.352 120.500 0.048 0.000 2.489 98 R HA 0.229 4.571 4.340 0.003 0.000 0.287 98 R C 0.259 176.582 176.300 0.037 0.000 1.053 98 R CA -0.008 56.114 56.100 0.037 0.000 1.036 98 R CB -0.594 29.723 30.300 0.028 0.000 0.966 98 R HN 0.157 nan 8.270 nan 0.000 0.432 99 V N 0.511 120.442 119.914 0.028 0.000 2.567 99 V HA 0.450 4.572 4.120 0.003 0.000 0.289 99 V C -0.356 175.745 176.094 0.012 0.000 1.049 99 V CA -1.436 60.877 62.300 0.021 0.000 0.969 99 V CB 1.568 33.395 31.823 0.008 0.000 0.995 99 V HN 0.827 nan 8.190 nan 0.000 0.471 100 D N 2.884 123.291 120.400 0.012 0.000 2.398 100 D HA 0.440 5.082 4.640 0.003 0.000 0.247 100 D C 1.591 177.887 176.300 -0.006 0.000 1.227 100 D CA 0.302 54.308 54.000 0.010 0.000 0.980 100 D CB 0.865 41.679 40.800 0.023 0.000 1.106 100 D HN 0.704 nan 8.370 nan 0.000 0.493 101 R N 0.340 120.838 120.500 -0.003 0.000 2.105 101 R HA -0.158 4.184 4.340 0.003 0.000 0.239 101 R C 2.141 178.426 176.300 -0.025 0.000 1.135 101 R CA 2.307 58.401 56.100 -0.011 0.000 0.967 101 R CB -1.831 28.468 30.300 -0.001 0.000 0.861 101 R HN 0.617 nan 8.270 nan 0.000 0.442 102 S N -0.239 115.451 115.700 -0.016 0.000 2.383 102 S HA -0.209 4.263 4.470 0.003 0.000 0.229 102 S C 2.164 176.654 174.600 -0.183 0.000 1.030 102 S CA 1.843 60.018 58.200 -0.043 0.000 1.002 102 S CB -0.280 62.961 63.200 0.067 0.000 0.829 102 S HN 0.521 nan 8.310 nan 0.000 0.467 103 M N 1.824 121.328 119.600 -0.159 0.000 2.156 103 M HA 0.253 4.735 4.480 0.003 0.000 0.264 103 M C 1.918 178.136 176.300 -0.137 0.000 1.067 103 M CA 1.315 56.496 55.300 -0.198 0.000 1.131 103 M CB -0.916 31.622 32.600 -0.103 0.000 1.368 103 M HN 0.353 nan 8.290 nan 0.000 0.416 104 L N -1.116 120.058 121.223 -0.082 0.000 2.079 104 L HA -0.221 4.121 4.340 0.003 0.000 0.210 104 L C 2.607 179.439 176.870 -0.064 0.000 1.081 104 L CA 1.562 56.367 54.840 -0.058 0.000 0.752 104 L CB -0.977 41.060 42.059 -0.036 0.000 0.896 104 L HN 0.421 nan 8.230 nan 0.000 0.433 105 S N 0.048 115.703 115.700 -0.076 0.000 2.345 105 S HA -0.177 4.295 4.470 0.003 0.000 0.220 105 S C 1.938 176.488 174.600 -0.083 0.000 1.031 105 S CA 1.281 59.443 58.200 -0.064 0.000 0.996 105 S CB -0.233 62.936 63.200 -0.052 0.000 0.882 105 S HN 0.301 nan 8.310 nan 0.000 0.445 106 L N 1.720 122.852 121.223 -0.152 0.000 2.042 106 L HA 0.014 4.356 4.340 0.003 0.000 0.210 106 L C 2.109 178.921 176.870 -0.098 0.000 1.076 106 L CA 1.770 56.511 54.840 -0.166 0.000 0.749 106 L CB -0.590 41.252 42.059 -0.362 0.000 0.893 106 L HN 0.396 nan 8.230 nan 0.000 0.432 107 L N -0.751 120.416 121.223 -0.092 0.000 2.141 107 L HA -0.121 4.221 4.340 0.003 0.000 0.209 107 L C 2.589 179.439 176.870 -0.034 0.000 1.094 107 L CA 0.979 55.788 54.840 -0.052 0.000 0.763 107 L CB -0.838 41.194 42.059 -0.045 0.000 0.908 107 L HN 0.385 nan 8.230 nan 0.000 0.437 108 A N -0.101 122.697 122.820 -0.037 0.000 2.016 108 A HA -0.172 4.150 4.320 0.003 0.000 0.217 108 A C 2.286 179.860 177.584 -0.017 0.000 1.162 108 A CA 1.542 53.565 52.037 -0.024 0.000 0.662 108 A CB -0.163 18.823 19.000 -0.024 0.000 0.812 108 A HN 0.242 nan 8.150 nan 0.000 0.450 109 K N -0.506 119.882 120.400 -0.021 0.000 2.202 109 K HA 0.245 4.567 4.320 0.003 0.000 0.201 109 K C 0.457 177.055 176.600 -0.002 0.000 1.051 109 K CA 0.064 56.345 56.287 -0.010 0.000 0.977 109 K CB -0.446 32.047 32.500 -0.012 0.000 0.792 109 K HN 0.385 nan 8.250 nan 0.000 0.469 110 L N 3.129 124.350 121.223 -0.004 0.000 2.506 110 L HA 0.079 4.421 4.340 0.003 0.000 0.281 110 L C -1.925 174.951 176.870 0.011 0.000 1.228 110 L CA -1.634 53.211 54.840 0.008 0.000 0.850 110 L CB -0.058 42.006 42.059 0.009 0.000 1.110 110 L HN 0.175 nan 8.230 nan 0.000 0.496 111 P HA -0.010 nan 4.420 nan 0.000 0.268 111 P C -0.546 176.764 177.300 0.016 0.000 1.208 111 P CA -0.187 62.923 63.100 0.017 0.000 0.777 111 P CB 0.386 32.100 31.700 0.023 0.000 0.875 112 D N 0.182 120.590 120.400 0.013 0.000 2.342 112 D HA -0.050 4.592 4.640 0.003 0.000 0.221 112 D C 0.319 176.626 176.300 0.012 0.000 1.101 112 D CA 0.124 54.130 54.000 0.010 0.000 0.837 112 D CB -0.814 39.989 40.800 0.005 0.000 0.938 112 D HN 0.245 nan 8.370 nan 0.000 0.508 113 N N 0.162 118.873 118.700 0.018 0.000 2.170 113 N HA 0.038 4.780 4.740 0.003 0.000 0.222 113 N C 0.361 175.893 175.510 0.036 0.000 1.218 113 N CA -0.398 52.665 53.050 0.023 0.000 0.889 113 N CB -0.890 37.611 38.487 0.023 0.000 1.083 113 N HN 0.338 nan 8.380 nan 0.000 0.520 114 C N -0.315 119.011 119.300 0.043 0.000 2.500 114 C HA 0.429 4.891 4.460 0.003 0.000 0.367 114 C C 0.952 175.995 174.990 0.089 0.000 1.283 114 C CA -1.163 57.898 59.018 0.072 0.000 2.456 114 C CB 0.193 27.974 27.740 0.069 0.000 2.457 114 C HN 0.447 nan 8.230 nan 0.000 0.632 115 H N 2.043 121.137 119.070 0.041 0.000 2.848 115 H HA 0.167 4.725 4.556 0.003 0.000 0.341 115 H C -1.650 173.710 175.328 0.053 0.000 1.060 115 H CA -0.860 55.218 56.048 0.051 0.000 1.444 115 H CB 1.212 31.006 29.762 0.054 0.000 1.446 115 H HN 0.467 nan 8.280 nan 0.000 0.583 116 P HA -0.175 nan 4.420 nan 0.000 0.218 116 P C 1.764 179.172 177.300 0.180 0.000 1.146 116 P CA 1.069 64.179 63.100 0.017 0.000 0.813 116 P CB 0.215 31.874 31.700 -0.068 0.000 0.778 117 M N -0.849 119.007 119.600 0.427 0.000 2.213 117 M HA -0.139 4.343 4.480 0.003 0.000 0.263 117 M C 1.207 177.612 176.300 0.175 0.000 1.062 117 M CA 1.632 57.100 55.300 0.281 0.000 1.105 117 M CB -1.517 31.221 32.600 0.229 0.000 1.385 117 M HN -0.030 nan 8.290 nan 0.000 0.417 118 D N 0.158 120.666 120.400 0.181 0.000 2.149 118 D HA -0.115 4.527 4.640 0.003 0.000 0.198 118 D C 2.209 178.566 176.300 0.094 0.000 0.990 118 D CA 1.029 55.097 54.000 0.114 0.000 0.839 118 D CB -0.289 40.578 40.800 0.110 0.000 0.948 118 D HN 0.176 nan 8.370 nan 0.000 0.460 119 V N 0.325 120.296 119.914 0.095 0.000 2.379 119 V HA -0.164 3.958 4.120 0.003 0.000 0.245 119 V C 2.592 178.733 176.094 0.079 0.000 1.044 119 V CA 0.868 63.211 62.300 0.071 0.000 1.036 119 V CB -0.341 31.515 31.823 0.056 0.000 0.664 119 V HN 0.066 nan 8.190 nan 0.000 0.453 120 V N 0.117 120.088 119.914 0.096 0.000 2.407 120 V HA -0.259 3.863 4.120 0.003 0.000 0.248 120 V C 2.565 178.725 176.094 0.110 0.000 1.055 120 V CA 2.365 64.728 62.300 0.106 0.000 1.049 120 V CB -0.774 31.120 31.823 0.118 0.000 0.662 120 V HN 0.496 nan 8.190 nan 0.000 0.455 121 R N -0.078 120.481 120.500 0.098 0.000 2.070 121 R HA -0.169 4.173 4.340 0.003 0.000 0.233 121 R C 2.361 178.714 176.300 0.089 0.000 1.137 121 R CA 2.223 58.372 56.100 0.082 0.000 0.945 121 R CB -0.488 29.848 30.300 0.061 0.000 0.845 121 R HN 0.540 nan 8.270 nan 0.000 0.430 122 T N 0.637 115.244 114.554 0.089 0.000 2.737 122 T HA -0.059 4.293 4.350 0.003 0.000 0.265 122 T C 1.856 176.638 174.700 0.137 0.000 1.038 122 T CA 1.240 63.401 62.100 0.103 0.000 1.144 122 T CB -0.311 68.610 68.868 0.088 0.000 0.866 122 T HN 0.446 nan 8.240 nan 0.000 0.434 123 A N 1.712 124.598 122.820 0.110 0.000 1.902 123 A HA -0.055 4.267 4.320 0.003 0.000 0.217 123 A C 2.270 179.958 177.584 0.173 0.000 1.181 123 A CA 1.132 53.236 52.037 0.111 0.000 0.623 123 A CB -0.707 18.333 19.000 0.068 0.000 0.818 123 A HN 0.380 nan 8.150 nan 0.000 0.443 124 I N -0.222 120.452 120.570 0.173 0.000 2.226 124 I HA -0.174 3.998 4.170 0.003 0.000 0.245 124 I C 2.774 179.029 176.117 0.230 0.000 1.100 124 I CA 1.915 63.352 61.300 0.229 0.000 1.374 124 I CB -1.301 36.822 38.000 0.205 0.000 1.057 124 I HN 0.432 nan 8.210 nan 0.000 0.413 125 S N -0.079 115.717 115.700 0.159 0.000 2.368 125 S HA -0.258 4.214 4.470 0.003 0.000 0.225 125 S C 2.232 176.861 174.600 0.050 0.000 1.030 125 S CA 1.287 59.543 58.200 0.093 0.000 0.999 125 S CB -0.489 62.752 63.200 0.068 0.000 0.844 125 S HN 0.439 nan 8.310 nan 0.000 0.459 126 Y N 1.536 121.832 120.300 -0.006 0.000 2.114 126 Y HA -0.085 4.467 4.550 0.003 0.000 0.284 126 Y C 2.102 177.957 175.900 -0.075 0.000 1.143 126 Y CA 1.919 60.001 58.100 -0.030 0.000 1.135 126 Y CB -0.266 38.192 38.460 -0.004 0.000 0.980 126 Y HN 0.232 nan 8.280 nan 0.000 0.499 127 L N -0.741 120.604 121.223 0.202 0.000 2.079 127 L HA -0.241 4.101 4.340 0.003 0.000 0.210 127 L C 2.700 179.342 176.870 -0.380 0.000 1.081 127 L CA 1.312 56.183 54.840 0.051 0.000 0.752 127 L CB -1.206 40.965 42.059 0.187 0.000 0.896 127 L HN 0.412 nan 8.230 nan 0.000 0.433 128 G N -0.423 107.982 108.800 -0.658 0.000 2.446 128 G HA2 -0.300 3.661 3.960 0.003 0.000 0.217 128 G HA3 -0.300 3.661 3.960 0.003 0.000 0.217 128 G C 1.757 176.305 174.900 -0.587 0.000 1.168 128 G CA 0.859 45.226 45.100 -1.220 0.000 0.771 128 G HN 0.488 nan 8.290 nan 0.000 0.551 129 A N 0.641 123.248 122.820 -0.355 0.000 1.978 129 A HA -0.033 4.289 4.320 0.003 0.000 0.220 129 A C 2.151 179.587 177.584 -0.246 0.000 1.170 129 A CA 1.871 53.738 52.037 -0.283 0.000 0.636 129 A CB -0.317 18.485 19.000 -0.329 0.000 0.810 129 A HN 0.483 nan 8.150 nan 0.000 0.448 130 E N -0.329 119.735 120.200 -0.227 0.000 2.371 130 E HA -0.063 4.289 4.350 0.003 0.000 0.194 130 E C -0.126 176.404 176.600 -0.117 0.000 1.012 130 E CA 0.033 56.357 56.400 -0.127 0.000 0.860 130 E CB 0.068 29.754 29.700 -0.023 0.000 0.811 130 E HN 0.471 nan 8.360 nan 0.000 0.502 131 D N 1.007 121.291 120.400 -0.194 0.000 2.336 131 D HA 0.025 4.667 4.640 0.003 0.000 0.249 131 D C -1.774 174.477 176.300 -0.081 0.000 1.213 131 D CA -2.117 51.807 54.000 -0.127 0.000 0.870 131 D CB 1.381 42.074 40.800 -0.178 0.000 1.076 131 D HN -0.124 nan 8.370 nan 0.000 0.483 132 P HA -0.074 nan 4.420 nan 0.000 0.219 132 P C 0.315 177.605 177.300 -0.016 0.000 1.146 132 P CA 0.856 63.938 63.100 -0.029 0.000 0.808 132 P CB 0.396 32.086 31.700 -0.016 0.000 0.779 133 D N -1.239 119.163 120.400 0.004 0.000 2.340 133 D HA -0.021 4.621 4.640 0.003 0.000 0.217 133 D C 1.611 177.939 176.300 0.047 0.000 1.081 133 D CA 0.065 54.077 54.000 0.021 0.000 0.842 133 D CB -0.180 40.637 40.800 0.029 0.000 0.934 133 D HN 0.310 nan 8.370 nan 0.000 0.511 134 E N 1.115 121.336 120.200 0.036 0.000 2.113 134 E HA -0.227 4.125 4.350 0.003 0.000 0.210 134 E C 0.412 177.064 176.600 0.086 0.000 1.040 134 E CA 1.320 57.768 56.400 0.081 0.000 0.847 134 E CB 0.242 29.908 29.700 -0.056 0.000 0.755 134 E HN 0.148 nan 8.360 nan 0.000 0.459 135 D N 0.233 120.650 120.400 0.029 0.000 2.340 135 D HA -0.014 4.628 4.640 0.003 0.000 0.217 135 D C -0.368 175.937 176.300 0.008 0.000 1.081 135 D CA 0.150 54.160 54.000 0.016 0.000 0.842 135 D CB 0.086 40.884 40.800 -0.003 0.000 0.934 135 D HN 0.079 nan 8.370 nan 0.000 0.511 136 D N 0.635 121.043 120.400 0.012 0.000 2.456 136 D HA 0.253 4.895 4.640 0.003 0.000 0.219 136 D C 1.098 177.396 176.300 -0.004 0.000 1.126 136 D CA -0.486 53.515 54.000 0.001 0.000 0.890 136 D CB 1.093 41.892 40.800 -0.000 0.000 1.025 136 D HN -0.084 nan 8.370 nan 0.000 0.511 137 A N 3.541 126.354 122.820 -0.010 0.000 2.125 137 A HA 0.006 4.328 4.320 0.003 0.000 0.219 137 A C 1.960 179.526 177.584 -0.030 0.000 1.156 137 A CA 1.434 53.460 52.037 -0.020 0.000 0.671 137 A CB -0.241 18.747 19.000 -0.020 0.000 0.794 137 A HN 0.592 nan 8.150 nan 0.000 0.459 138 A N -0.967 121.838 122.820 -0.025 0.000 2.167 138 A HA 0.456 4.778 4.320 0.003 0.000 0.214 138 A C 1.804 179.364 177.584 -0.040 0.000 1.151 138 A CA 1.088 53.106 52.037 -0.031 0.000 0.735 138 A CB -0.372 18.615 19.000 -0.022 0.000 0.802 138 A HN 0.976 nan 8.150 nan 0.000 0.467 139 A N -0.478 122.320 122.820 -0.038 0.000 2.460 139 A HA 0.214 4.536 4.320 0.003 0.000 0.258 139 A C 1.227 178.766 177.584 -0.076 0.000 1.300 139 A CA 0.019 52.029 52.037 -0.046 0.000 0.913 139 A CB -0.388 18.600 19.000 -0.020 0.000 1.031 139 A HN 0.369 nan 8.150 nan 0.000 0.512 140 N N 1.240 119.884 118.700 -0.094 0.000 2.104 140 N HA -0.170 4.572 4.740 0.003 0.000 0.190 140 N C 1.784 177.152 175.510 -0.237 0.000 1.024 140 N CA 1.332 54.298 53.050 -0.141 0.000 0.853 140 N CB -0.266 38.147 38.487 -0.123 0.000 1.008 140 N HN 0.572 nan 8.380 nan 0.000 0.424 141 R N 0.499 120.848 120.500 -0.253 0.000 2.073 141 R HA -0.018 4.324 4.340 0.003 0.000 0.234 141 R C 2.189 178.275 176.300 -0.358 0.000 1.134 141 R CA 1.375 57.247 56.100 -0.380 0.000 0.952 141 R CB -0.447 29.688 30.300 -0.275 0.000 0.850 141 R HN 0.203 nan 8.270 nan 0.000 0.433 142 A N 1.726 124.421 122.820 -0.209 0.000 1.877 142 A HA -0.204 4.118 4.320 0.003 0.000 0.216 142 A C 2.007 179.502 177.584 -0.149 0.000 1.186 142 A CA 1.506 53.453 52.037 -0.151 0.000 0.620 142 A CB -0.321 18.633 19.000 -0.077 0.000 0.822 142 A HN 0.220 nan 8.150 nan 0.000 0.443 143 K N -0.401 119.915 120.400 -0.139 0.000 2.026 143 K HA -0.082 4.240 4.320 0.003 0.000 0.208 143 K C 2.334 178.803 176.600 -0.219 0.000 1.048 143 K CA 1.185 57.392 56.287 -0.133 0.000 0.929 143 K CB -0.347 32.072 32.500 -0.136 0.000 0.713 143 K HN 0.446 nan 8.250 nan 0.000 0.439 144 A N 1.339 123.978 122.820 -0.303 0.000 1.902 144 A HA -0.212 4.110 4.320 0.003 0.000 0.217 144 A C 2.142 179.602 177.584 -0.207 0.000 1.181 144 A CA 1.761 53.626 52.037 -0.287 0.000 0.623 144 A CB -0.467 18.217 19.000 -0.527 0.000 0.818 144 A HN 0.324 nan 8.150 nan 0.000 0.443 145 M N -0.001 119.367 119.600 -0.386 0.000 2.108 145 M HA -0.129 4.353 4.480 0.003 0.000 0.261 145 M C 2.000 178.299 176.300 -0.003 0.000 1.066 145 M CA 1.801 57.002 55.300 -0.165 0.000 1.107 145 M CB -0.510 31.936 32.600 -0.257 0.000 1.356 145 M HN 0.360 nan 8.290 nan 0.000 0.406 146 R N -0.680 119.806 120.500 -0.024 0.000 2.091 146 R HA -0.117 4.225 4.340 0.003 0.000 0.238 146 R C 2.291 178.650 176.300 0.099 0.000 1.136 146 R CA 2.131 58.259 56.100 0.048 0.000 0.959 146 R CB -0.450 29.892 30.300 0.070 0.000 0.856 146 R HN 0.492 nan 8.270 nan 0.000 0.437 147 M N -0.263 119.385 119.600 0.081 0.000 2.132 147 M HA -0.153 4.329 4.480 0.003 0.000 0.263 147 M C 2.464 178.877 176.300 0.189 0.000 1.065 147 M CA 1.269 56.642 55.300 0.121 0.000 1.122 147 M CB -0.170 32.456 32.600 0.044 0.000 1.365 147 M HN 0.201 nan 8.290 nan 0.000 0.411 148 M N 0.285 120.032 119.600 0.245 0.000 2.159 148 M HA -0.144 4.338 4.480 0.003 0.000 0.263 148 M C 2.069 178.580 176.300 0.352 0.000 1.063 148 M CA 2.012 57.516 55.300 0.341 0.000 1.110 148 M CB -0.511 32.371 32.600 0.469 0.000 1.374 148 M HN 0.258 nan 8.290 nan 0.000 0.411 149 A N -1.019 121.959 122.820 0.263 0.000 1.929 149 A HA -0.063 4.259 4.320 0.003 0.000 0.216 149 A C 2.090 179.781 177.584 0.179 0.000 1.176 149 A CA 1.486 53.663 52.037 0.235 0.000 0.628 149 A CB -0.826 18.263 19.000 0.149 0.000 0.816 149 A HN 0.393 nan 8.150 nan 0.000 0.444 150 V N -0.391 119.616 119.914 0.154 0.000 2.878 150 V HA -0.014 4.108 4.120 0.003 0.000 0.250 150 V C 2.248 178.410 176.094 0.114 0.000 1.075 150 V CA 1.034 63.406 62.300 0.120 0.000 1.096 150 V CB -0.332 31.560 31.823 0.115 0.000 0.724 150 V HN 0.561 nan 8.190 nan 0.000 0.467 151 L N 0.624 121.928 121.223 0.135 0.000 2.051 151 L HA -0.165 4.177 4.340 0.003 0.000 0.214 151 L C -0.102 176.801 176.870 0.055 0.000 1.076 151 L CA 2.277 57.182 54.840 0.108 0.000 0.758 151 L CB -1.670 40.466 42.059 0.128 0.000 0.890 151 L HN 0.368 nan 8.230 nan 0.000 0.433 152 P HA -0.107 nan 4.420 nan 0.000 0.218 152 P C 1.527 178.913 177.300 0.143 0.000 1.149 152 P CA 1.306 64.389 63.100 -0.029 0.000 0.817 152 P CB -0.073 31.533 31.700 -0.156 0.000 0.785 153 T N -0.347 114.263 114.554 0.092 0.000 2.708 153 T HA -0.102 4.250 4.350 0.003 0.000 0.266 153 T C 1.783 176.520 174.700 0.062 0.000 1.037 153 T CA 1.136 63.281 62.100 0.075 0.000 1.146 153 T CB -0.929 67.974 68.868 0.058 0.000 0.865 153 T HN 0.069 nan 8.240 nan 0.000 0.435 154 I N 0.873 121.481 120.570 0.063 0.000 2.179 154 I HA -0.159 4.013 4.170 0.003 0.000 0.242 154 I C 2.516 178.668 176.117 0.059 0.000 1.088 154 I CA 0.958 62.288 61.300 0.051 0.000 1.357 154 I CB -0.535 37.499 38.000 0.057 0.000 1.051 154 I HN 0.074 nan 8.210 nan 0.000 0.409 155 V N 1.042 121.009 119.914 0.088 0.000 2.343 155 V HA -0.306 3.816 4.120 0.003 0.000 0.247 155 V C 2.725 178.892 176.094 0.122 0.000 1.051 155 V CA 2.024 64.390 62.300 0.110 0.000 1.036 155 V CB -1.071 30.812 31.823 0.100 0.000 0.654 155 V HN 0.507 nan 8.190 nan 0.000 0.451 156 A N -0.104 122.808 122.820 0.154 0.000 1.902 156 A HA -0.191 4.131 4.320 0.003 0.000 0.217 156 A C 2.192 179.731 177.584 -0.075 0.000 1.181 156 A CA 2.005 54.007 52.037 -0.058 0.000 0.623 156 A CB -0.566 18.335 19.000 -0.165 0.000 0.818 156 A HN 0.503 nan 8.150 nan 0.000 0.443 157 I N -0.420 120.132 120.570 -0.031 0.000 2.226 157 I HA -0.245 3.927 4.170 0.003 0.000 0.245 157 I C 2.295 178.396 176.117 -0.027 0.000 1.100 157 I CA 1.888 63.167 61.300 -0.036 0.000 1.374 157 I CB -0.314 37.674 38.000 -0.021 0.000 1.057 157 I HN 0.368 nan 8.210 nan 0.000 0.413 158 D N 0.608 121.004 120.400 -0.007 0.000 2.123 158 D HA -0.215 4.427 4.640 0.003 0.000 0.200 158 D C 2.278 178.574 176.300 -0.007 0.000 0.976 158 D CA 1.194 55.194 54.000 -0.001 0.000 0.831 158 D CB -0.017 40.792 40.800 0.016 0.000 0.974 158 D HN 0.154 nan 8.370 nan 0.000 0.469 159 M N -0.319 119.276 119.600 -0.008 0.000 2.108 159 M HA -0.163 4.319 4.480 0.003 0.000 0.261 159 M C 2.150 178.434 176.300 -0.027 0.000 1.066 159 M CA 1.462 56.756 55.300 -0.010 0.000 1.107 159 M CB 0.057 32.648 32.600 -0.016 0.000 1.356 159 M HN -0.053 nan 8.290 nan 0.000 0.406 160 R N -0.325 120.142 120.500 -0.055 0.000 2.073 160 R HA -0.112 4.230 4.340 0.003 0.000 0.229 160 R C 2.283 178.563 176.300 -0.034 0.000 1.120 160 R CA 1.633 57.699 56.100 -0.057 0.000 0.967 160 R CB -0.485 29.761 30.300 -0.090 0.000 0.862 160 R HN 0.503 nan 8.270 nan 0.000 0.436 161 R N 1.156 121.638 120.500 -0.029 0.000 2.159 161 R HA -0.133 4.209 4.340 0.003 0.000 0.237 161 R C 1.557 177.851 176.300 -0.011 0.000 1.131 161 R CA 1.539 57.628 56.100 -0.019 0.000 0.982 161 R CB -0.265 30.025 30.300 -0.017 0.000 0.868 161 R HN 0.149 nan 8.270 nan 0.000 0.453 162 R N 0.221 120.717 120.500 -0.008 0.000 2.236 162 R HA 0.084 4.426 4.340 0.003 0.000 0.208 162 R C 1.539 177.841 176.300 0.003 0.000 1.036 162 R CA 0.843 56.942 56.100 -0.001 0.000 1.001 162 R CB 0.076 30.376 30.300 -0.000 0.000 0.896 162 R HN 0.268 nan 8.270 nan 0.000 0.464 163 R N -0.370 120.130 120.500 -0.000 0.000 2.393 163 R HA 0.154 4.496 4.340 0.003 0.000 0.244 163 R C 0.596 176.895 176.300 -0.002 0.000 0.920 163 R CA 0.464 56.566 56.100 0.003 0.000 1.076 163 R CB 0.978 31.281 30.300 0.006 0.000 1.119 163 R HN 0.288 nan 8.270 nan 0.000 0.524 164 G N 1.224 110.021 108.800 -0.006 0.000 2.136 164 G HA2 -0.268 3.694 3.960 0.003 0.000 0.242 164 G HA3 -0.268 3.694 3.960 0.003 0.000 0.242 164 G C -0.044 174.848 174.900 -0.014 0.000 0.989 164 G CA -0.138 44.958 45.100 -0.008 0.000 0.682 164 G HN 0.166 nan 8.290 nan 0.000 0.522 165 L N 1.462 122.674 121.223 -0.020 0.000 2.331 165 L HA 0.585 4.927 4.340 0.003 0.000 0.275 165 L C -1.470 175.378 176.870 -0.035 0.000 1.022 165 L CA -2.385 52.438 54.840 -0.029 0.000 0.812 165 L CB 1.775 43.813 42.059 -0.036 0.000 1.257 165 L HN -0.039 nan 8.230 nan 0.000 0.435 166 P HA 0.317 nan 4.420 nan 0.000 0.278 166 P C -2.720 174.549 177.300 -0.051 0.000 1.258 166 P CA -1.884 61.193 63.100 -0.037 0.000 0.811 166 P CB -0.054 31.627 31.700 -0.031 0.000 1.063 167 P HA 0.232 nan 4.420 nan 0.000 0.268 167 P C -0.296 176.968 177.300 -0.060 0.000 1.205 167 P CA 0.468 63.536 63.100 -0.054 0.000 0.771 167 P CB 0.205 31.883 31.700 -0.036 0.000 0.858 168 I N 1.986 122.504 120.570 -0.086 0.000 2.336 168 I HA 0.368 4.540 4.170 0.003 0.000 0.292 168 I C 0.673 176.768 176.117 -0.036 0.000 0.991 168 I CA -0.806 60.440 61.300 -0.089 0.000 1.227 168 I CB 1.370 39.249 38.000 -0.201 0.000 1.366 168 I HN 0.346 nan 8.210 nan 0.000 0.466 169 A N 8.296 131.123 122.820 0.011 0.000 2.483 169 A HA 0.382 4.704 4.320 0.003 0.000 0.238 169 A C -2.308 175.331 177.584 0.092 0.000 1.070 169 A CA -0.911 51.149 52.037 0.038 0.000 0.770 169 A CB -0.576 18.442 19.000 0.031 0.000 1.008 169 A HN 0.439 nan 8.150 nan 0.000 0.497 170 P HA 0.027 nan 4.420 nan 0.000 0.265 170 P C -0.520 176.860 177.300 0.134 0.000 1.187 170 P CA 0.582 63.748 63.100 0.110 0.000 0.766 170 P CB 0.254 31.998 31.700 0.074 0.000 0.820 171 H N 1.852 120.955 119.070 0.055 0.000 2.587 171 H HA 0.187 4.745 4.556 0.003 0.000 0.325 171 H C 0.744 176.073 175.328 0.001 0.000 1.012 171 H CA -0.222 55.827 56.048 0.001 0.000 1.213 171 H CB 1.226 30.919 29.762 -0.116 0.000 1.431 171 H HN 0.336 nan 8.280 nan 0.000 0.492 172 S N 1.854 117.604 115.700 0.084 0.000 2.603 172 S HA -0.018 4.454 4.470 0.003 0.000 0.229 172 S C 1.810 176.526 174.600 0.194 0.000 0.972 172 S CA 0.454 58.723 58.200 0.115 0.000 0.935 172 S CB 0.027 63.245 63.200 0.029 0.000 0.769 172 S HN 0.634 nan 8.310 nan 0.000 0.536 173 G N 0.773 109.834 108.800 0.434 0.000 2.777 173 G HA2 0.337 4.299 3.960 0.003 0.000 0.211 173 G HA3 0.337 4.299 3.960 0.003 0.000 0.211 173 G C 0.335 175.281 174.900 0.078 0.000 1.149 173 G CA -0.214 45.035 45.100 0.248 0.000 0.785 173 G HN 0.479 nan 8.290 nan 0.000 0.536 174 L N 0.712 121.978 121.223 0.072 0.000 2.334 174 L HA 0.595 4.937 4.340 0.003 0.000 0.275 174 L C 1.099 178.025 176.870 0.093 0.000 1.036 174 L CA -1.069 53.771 54.840 -0.001 0.000 0.807 174 L CB 1.716 43.722 42.059 -0.089 0.000 1.231 174 L HN 0.094 nan 8.230 nan 0.000 0.438 175 G N -0.275 108.593 108.800 0.114 0.000 2.621 175 G HA2 0.002 3.964 3.960 0.003 0.000 0.271 175 G HA3 0.002 3.964 3.960 0.003 0.000 0.271 175 G C 0.237 175.291 174.900 0.257 0.000 1.236 175 G CA -0.043 45.173 45.100 0.193 0.000 0.958 175 G HN 0.683 nan 8.290 nan 0.000 0.512 176 Y N 0.675 121.107 120.300 0.221 0.000 2.097 176 Y HA -0.152 4.400 4.550 0.003 0.000 0.282 176 Y C 2.840 178.914 175.900 0.290 0.000 1.152 176 Y CA 2.754 61.016 58.100 0.269 0.000 1.136 176 Y CB -0.434 38.245 38.460 0.364 0.000 0.975 176 Y HN 0.402 nan 8.280 nan 0.000 0.498 177 A N 0.106 123.259 122.820 0.555 0.000 1.902 177 A HA -0.241 4.081 4.320 0.003 0.000 0.217 177 A C 2.093 179.860 177.584 0.306 0.000 1.181 177 A CA 1.949 54.309 52.037 0.539 0.000 0.623 177 A CB -0.790 18.516 19.000 0.511 0.000 0.818 177 A HN 0.696 nan 8.150 nan 0.000 0.443 178 Q N -0.850 119.075 119.800 0.210 0.000 2.119 178 Q HA -0.192 4.150 4.340 0.003 0.000 0.201 178 Q C 2.079 178.126 176.000 0.079 0.000 0.972 178 Q CA 1.515 57.385 55.803 0.112 0.000 0.847 178 Q CB -0.271 28.505 28.738 0.063 0.000 0.903 178 Q HN 0.777 nan 8.270 nan 0.000 0.433 179 N N 0.492 119.244 118.700 0.086 0.000 2.106 179 N HA -0.186 4.556 4.740 0.003 0.000 0.188 179 N C 1.395 176.941 175.510 0.060 0.000 1.029 179 N CA 1.092 54.190 53.050 0.080 0.000 0.848 179 N CB -0.236 38.297 38.487 0.077 0.000 1.007 179 N HN 0.250 nan 8.380 nan 0.000 0.423 180 F N 0.775 120.630 119.950 -0.158 0.000 2.095 180 F HA -0.115 4.414 4.527 0.003 0.000 0.298 180 F C 1.793 177.440 175.800 -0.255 0.000 1.104 180 F CA 1.164 59.017 58.000 -0.245 0.000 1.232 180 F CB -0.120 38.687 39.000 -0.323 0.000 0.987 180 F HN 0.061 nan 8.300 nan 0.000 0.475 181 L N -0.365 120.684 121.223 -0.290 0.000 2.012 181 L HA -0.301 4.041 4.340 0.003 0.000 0.210 181 L C 2.701 179.435 176.870 -0.226 0.000 1.073 181 L CA 1.831 56.478 54.840 -0.321 0.000 0.748 181 L CB -1.357 40.657 42.059 -0.074 0.000 0.891 181 L HN 0.317 nan 8.230 nan 0.000 0.431 182 H N 0.358 119.327 119.070 -0.169 0.000 2.353 182 H HA -0.203 4.355 4.556 0.003 0.000 0.298 182 H C 2.277 177.494 175.328 -0.184 0.000 1.103 182 H CA 1.972 57.947 56.048 -0.121 0.000 1.293 182 H CB 0.090 29.808 29.762 -0.074 0.000 1.372 182 H HN 0.313 nan 8.280 nan 0.000 0.501 183 M N -0.614 118.824 119.600 -0.269 0.000 2.296 183 M HA -0.158 4.324 4.480 0.003 0.000 0.265 183 M C 2.743 178.752 176.300 -0.485 0.000 1.064 183 M CA 0.786 55.891 55.300 -0.325 0.000 1.109 183 M CB 0.015 32.504 32.600 -0.186 0.000 1.396 183 M HN 0.341 nan 8.290 nan 0.000 0.430 184 C N -0.596 118.238 119.300 -0.777 0.000 2.500 184 C HA -0.053 4.409 4.460 0.003 0.000 0.279 184 C C 2.160 176.664 174.990 -0.810 0.000 1.288 184 C CA 0.633 59.037 59.018 -1.024 0.000 1.710 184 C CB -0.678 26.004 27.740 -1.763 0.000 2.052 184 C HN 0.473 nan 8.230 nan 0.000 0.488 185 F N -0.483 119.292 119.950 -0.291 0.000 2.752 185 F HA 0.373 4.902 4.527 0.003 0.000 0.310 185 F C 1.986 177.653 175.800 -0.223 0.000 1.097 185 F CA 0.755 58.615 58.000 -0.233 0.000 1.238 185 F CB -0.719 38.144 39.000 -0.229 0.000 1.061 185 F HN 0.275 nan 8.300 nan 0.000 0.591 186 G N 0.315 109.001 108.800 -0.189 0.000 2.234 186 G HA2 -0.261 3.700 3.960 0.003 0.000 0.235 186 G HA3 -0.261 3.700 3.960 0.003 0.000 0.235 186 G C 0.206 175.011 174.900 -0.158 0.000 0.997 186 G CA 0.219 45.156 45.100 -0.273 0.000 0.623 186 G HN 0.381 nan 8.290 nan 0.000 0.514 187 E N -0.557 119.645 120.200 0.004 0.000 2.367 187 E HA 0.568 4.920 4.350 0.003 0.000 0.273 187 E C -0.239 176.448 176.600 0.145 0.000 0.903 187 E CA -0.820 55.657 56.400 0.128 0.000 0.764 187 E CB 2.403 32.130 29.700 0.045 0.000 1.252 187 E HN 0.165 nan 8.360 nan 0.000 0.446 188 V N 4.948 124.942 119.914 0.134 0.000 2.508 188 V HA 0.186 4.308 4.120 0.003 0.000 0.281 188 V C -1.628 174.477 176.094 0.019 0.000 1.041 188 V CA -0.914 61.426 62.300 0.067 0.000 1.016 188 V CB 0.273 32.106 31.823 0.016 0.000 0.984 188 V HN 0.664 nan 8.190 nan 0.000 0.478 189 P HA 0.246 nan 4.420 nan 0.000 0.293 189 P C -0.341 176.934 177.300 -0.041 0.000 1.298 189 P CA -0.680 62.385 63.100 -0.059 0.000 0.757 189 P CB 0.567 32.196 31.700 -0.119 0.000 1.262 190 E N -1.014 119.151 120.200 -0.058 0.000 2.436 190 E HA 0.036 4.387 4.350 0.003 0.000 0.262 190 E C 1.320 177.910 176.600 -0.018 0.000 1.063 190 E CA 0.492 56.868 56.400 -0.040 0.000 0.944 190 E CB -0.572 29.098 29.700 -0.050 0.000 0.950 190 E HN 0.281 nan 8.360 nan 0.000 0.444 191 T N 1.560 116.109 114.554 -0.008 0.000 2.759 191 T HA -0.240 4.112 4.350 0.003 0.000 0.269 191 T C 1.716 176.424 174.700 0.015 0.000 1.042 191 T CA 1.455 63.560 62.100 0.008 0.000 1.140 191 T CB -0.191 68.680 68.868 0.004 0.000 0.864 191 T HN 0.584 nan 8.240 nan 0.000 0.455 192 A N 0.734 123.554 122.820 -0.000 0.000 1.972 192 A HA -0.028 4.294 4.320 0.003 0.000 0.219 192 A C 2.541 180.133 177.584 0.013 0.000 1.169 192 A CA 1.225 53.262 52.037 0.000 0.000 0.635 192 A CB -0.758 18.233 19.000 -0.015 0.000 0.810 192 A HN 0.392 nan 8.150 nan 0.000 0.446 193 V N -0.614 119.304 119.914 0.006 0.000 2.407 193 V HA -0.163 3.959 4.120 0.003 0.000 0.245 193 V C 2.551 178.705 176.094 0.100 0.000 1.041 193 V CA 1.637 63.949 62.300 0.020 0.000 1.040 193 V CB -0.600 31.189 31.823 -0.056 0.000 0.671 193 V HN 0.358 nan 8.190 nan 0.000 0.455 194 V N -0.209 119.761 119.914 0.092 0.000 2.282 194 V HA -0.293 3.829 4.120 0.003 0.000 0.249 194 V C 2.653 178.865 176.094 0.196 0.000 1.057 194 V CA 2.550 64.946 62.300 0.160 0.000 1.032 194 V CB -0.838 31.052 31.823 0.112 0.000 0.645 194 V HN 0.593 nan 8.190 nan 0.000 0.447 195 S N -0.419 115.352 115.700 0.117 0.000 2.368 195 S HA -0.121 4.351 4.470 0.003 0.000 0.224 195 S C 2.123 176.770 174.600 0.078 0.000 1.029 195 S CA 1.436 59.687 58.200 0.085 0.000 0.988 195 S CB -0.327 62.899 63.200 0.043 0.000 0.838 195 S HN 0.613 nan 8.310 nan 0.000 0.462 196 A N 0.375 123.246 122.820 0.084 0.000 1.930 196 A HA 0.025 4.347 4.320 0.003 0.000 0.217 196 A C 1.935 179.590 177.584 0.118 0.000 1.175 196 A CA 1.430 53.507 52.037 0.067 0.000 0.627 196 A CB -0.923 18.111 19.000 0.057 0.000 0.815 196 A HN 0.659 nan 8.150 nan 0.000 0.443 197 F N 0.713 120.712 119.950 0.081 0.000 2.113 197 F HA -0.103 4.426 4.527 0.003 0.000 0.297 197 F C 2.146 177.994 175.800 0.081 0.000 1.103 197 F CA 2.034 60.112 58.000 0.131 0.000 1.248 197 F CB -0.445 38.671 39.000 0.194 0.000 0.999 197 F HN 0.400 nan 8.300 nan 0.000 0.475 198 E N -0.116 120.103 120.200 0.032 0.000 2.058 198 E HA -0.294 4.058 4.350 0.003 0.000 0.194 198 E C 2.219 178.741 176.600 -0.130 0.000 0.997 198 E CA 1.914 58.282 56.400 -0.053 0.000 0.801 198 E CB -0.239 29.525 29.700 0.107 0.000 0.746 198 E HN 0.596 nan 8.360 nan 0.000 0.450 199 Q N -0.130 119.623 119.800 -0.078 0.000 2.061 199 Q HA -0.198 4.144 4.340 0.003 0.000 0.204 199 Q C 2.407 178.303 176.000 -0.175 0.000 0.984 199 Q CA 1.570 57.315 55.803 -0.097 0.000 0.846 199 Q CB -0.294 28.397 28.738 -0.079 0.000 0.902 199 Q HN 0.196 nan 8.270 nan 0.000 0.421 200 S N 0.036 115.595 115.700 -0.235 0.000 2.359 200 S HA -0.161 4.311 4.470 0.003 0.000 0.224 200 S C 1.925 176.316 174.600 -0.348 0.000 1.035 200 S CA 1.077 59.077 58.200 -0.334 0.000 1.018 200 S CB -0.021 63.055 63.200 -0.206 0.000 0.876 200 S HN 0.250 nan 8.310 nan 0.000 0.448 201 M N 0.684 120.009 119.600 -0.458 0.000 2.149 201 M HA -0.038 4.444 4.480 0.003 0.000 0.261 201 M C 2.089 178.313 176.300 -0.126 0.000 1.064 201 M CA 1.297 56.282 55.300 -0.525 0.000 1.102 201 M CB -1.260 30.699 32.600 -1.068 0.000 1.369 201 M HN 0.412 nan 8.290 nan 0.000 0.408 202 I N -0.269 120.302 120.570 0.002 0.000 2.286 202 I HA -0.260 3.912 4.170 0.003 0.000 0.245 202 I C 2.216 178.444 176.117 0.185 0.000 1.104 202 I CA 0.873 62.285 61.300 0.187 0.000 1.397 202 I CB -0.259 37.804 38.000 0.105 0.000 1.072 202 I HN 0.194 nan 8.210 nan 0.000 0.417 203 L N -0.824 120.400 121.223 0.002 0.000 2.217 203 L HA -0.182 4.160 4.340 0.003 0.000 0.211 203 L C 2.019 178.933 176.870 0.073 0.000 1.107 203 L CA 0.924 55.744 54.840 -0.033 0.000 0.783 203 L CB -0.403 41.526 42.059 -0.217 0.000 0.919 203 L HN 0.242 nan 8.230 nan 0.000 0.442 204 Y N -0.412 119.859 120.300 -0.048 0.000 2.466 204 Y HA 0.169 4.721 4.550 0.003 0.000 0.272 204 Y C 2.271 178.241 175.900 0.117 0.000 1.169 204 Y CA -0.244 57.802 58.100 -0.090 0.000 1.285 204 Y CB -0.518 37.750 38.460 -0.320 0.000 1.078 204 Y HN 0.059 nan 8.280 nan 0.000 0.523 205 A N -0.188 122.819 122.820 0.311 0.000 1.969 205 A HA -0.058 4.264 4.320 0.003 0.000 0.218 205 A C 0.600 178.189 177.584 0.008 0.000 1.169 205 A CA 1.594 53.726 52.037 0.159 0.000 0.635 205 A CB -0.128 18.956 19.000 0.139 0.000 0.810 205 A HN 0.266 nan 8.150 nan 0.000 0.445 206 E N -2.052 118.188 120.200 0.067 0.000 2.335 206 E HA 0.426 4.778 4.350 0.003 0.000 0.280 206 E C -1.046 175.795 176.600 0.402 0.000 0.918 206 E CA -0.578 55.850 56.400 0.046 0.000 0.765 206 E CB 0.658 30.097 29.700 -0.435 0.000 1.218 206 E HN 0.248 nan 8.360 nan 0.000 0.425 207 H N 3.335 122.563 119.070 0.263 0.000 3.345 207 H HA 0.329 4.887 4.556 0.003 0.000 0.215 207 H C 0.362 175.837 175.328 0.245 0.000 1.368 207 H CA 0.322 56.550 56.048 0.299 0.000 1.211 207 H CB 0.271 30.248 29.762 0.359 0.000 2.467 207 H HN 0.924 nan 8.280 nan 0.000 0.530 208 G N 1.049 109.958 108.800 0.180 0.000 2.552 208 G HA2 -0.353 3.609 3.960 0.003 0.000 0.265 208 G HA3 -0.353 3.609 3.960 0.003 0.000 0.265 208 G C -0.203 174.839 174.900 0.236 0.000 1.234 208 G CA 0.203 45.372 45.100 0.114 0.000 0.944 208 G HN 0.245 nan 8.290 nan 0.000 0.568 209 F N 3.200 123.124 119.950 -0.044 0.000 2.894 209 F HA 0.286 4.815 4.527 0.003 0.000 0.310 209 F C 1.342 177.118 175.800 -0.039 0.000 1.204 209 F CA -0.950 57.022 58.000 -0.047 0.000 1.290 209 F CB -1.331 37.627 39.000 -0.069 0.000 1.317 209 F HN 0.581 nan 8.300 nan 0.000 0.545 210 N N -0.341 118.483 118.700 0.207 0.000 2.326 210 N HA 0.236 4.977 4.740 0.003 0.000 0.239 210 N C 1.363 176.915 175.510 0.069 0.000 1.301 210 N CA 0.285 53.404 53.050 0.114 0.000 0.909 210 N CB 0.673 39.309 38.487 0.249 0.000 1.156 210 N HN 0.103 nan 8.380 nan 0.000 0.462 211 A N 0.398 123.124 122.820 -0.156 0.000 1.917 211 A HA -0.262 4.060 4.320 0.003 0.000 0.219 211 A C 2.251 179.897 177.584 0.104 0.000 1.182 211 A CA 2.376 54.380 52.037 -0.055 0.000 0.633 211 A CB -1.573 17.316 19.000 -0.185 0.000 0.819 211 A HN 0.855 nan 8.150 nan 0.000 0.448 212 S N -1.668 114.197 115.700 0.275 0.000 2.395 212 S HA -0.104 4.368 4.470 0.003 0.000 0.225 212 S C 1.863 176.446 174.600 -0.030 0.000 1.027 212 S CA 1.682 59.994 58.200 0.187 0.000 0.965 212 S CB -1.051 62.396 63.200 0.413 0.000 0.812 212 S HN 0.458 nan 8.310 nan 0.000 0.482 213 T N 1.762 116.457 114.554 0.235 0.000 2.746 213 T HA 0.030 4.381 4.350 0.003 0.000 0.267 213 T C 1.283 175.950 174.700 -0.055 0.000 1.039 213 T CA 1.370 63.529 62.100 0.098 0.000 1.142 213 T CB -0.563 68.372 68.868 0.112 0.000 0.866 213 T HN 0.411 nan 8.240 nan 0.000 0.444 214 F N 2.229 122.081 119.950 -0.163 0.000 2.134 214 F HA 0.019 4.549 4.527 0.004 0.000 0.299 214 F C 2.453 178.131 175.800 -0.204 0.000 1.097 214 F CA 0.700 58.559 58.000 -0.236 0.000 1.264 214 F CB -0.857 38.043 39.000 -0.167 0.000 1.001 214 F HN 0.143 nan 8.300 nan 0.000 0.479 215 A N 0.200 122.894 122.820 -0.210 0.000 1.908 215 A HA -0.108 4.214 4.320 0.003 0.000 0.218 215 A C 2.435 179.813 177.584 -0.343 0.000 1.181 215 A CA 1.958 53.819 52.037 -0.294 0.000 0.627 215 A CB -1.543 17.340 19.000 -0.195 0.000 0.818 215 A HN 0.462 nan 8.150 nan 0.000 0.445 216 A N -0.272 122.336 122.820 -0.353 0.000 1.933 216 A HA -0.150 4.171 4.320 0.003 0.000 0.218 216 A C 2.231 179.658 177.584 -0.262 0.000 1.175 216 A CA 1.463 53.301 52.037 -0.331 0.000 0.628 216 A CB -0.417 18.354 19.000 -0.381 0.000 0.814 216 A HN 0.576 nan 8.150 nan 0.000 0.444 217 R N -0.800 119.518 120.500 -0.304 0.000 2.115 217 R HA -0.005 4.337 4.340 0.003 0.000 0.226 217 R C 1.938 178.027 176.300 -0.351 0.000 1.100 217 R CA 1.137 57.060 56.100 -0.294 0.000 0.980 217 R CB -0.428 29.673 30.300 -0.332 0.000 0.875 217 R HN 0.385 nan 8.270 nan 0.000 0.445 218 V N 0.602 120.224 119.914 -0.488 0.000 2.307 218 V HA -0.205 3.917 4.120 0.003 0.000 0.245 218 V C 2.326 178.270 176.094 -0.250 0.000 1.045 218 V CA 1.540 63.593 62.300 -0.413 0.000 1.024 218 V CB -0.239 31.294 31.823 -0.484 0.000 0.651 218 V HN 0.097 nan 8.190 nan 0.000 0.449 219 V N -0.080 119.697 119.914 -0.227 0.000 2.295 219 V HA -0.279 3.843 4.120 0.003 0.000 0.246 219 V C 2.567 178.584 176.094 -0.128 0.000 1.049 219 V CA 2.657 64.861 62.300 -0.159 0.000 1.024 219 V CB -1.070 30.661 31.823 -0.153 0.000 0.648 219 V HN 0.613 nan 8.190 nan 0.000 0.447 220 T N 0.404 114.877 114.554 -0.135 0.000 2.833 220 T HA -0.170 4.182 4.350 0.003 0.000 0.269 220 T C 2.039 176.686 174.700 -0.089 0.000 1.054 220 T CA 1.716 63.757 62.100 -0.098 0.000 1.135 220 T CB -0.383 68.433 68.868 -0.087 0.000 0.869 220 T HN 0.730 nan 8.240 nan 0.000 0.466 221 S N 1.859 117.491 115.700 -0.114 0.000 2.469 221 S HA -0.127 4.345 4.470 0.003 0.000 0.238 221 S C 1.994 176.552 174.600 -0.070 0.000 0.998 221 S CA 1.444 59.589 58.200 -0.092 0.000 0.957 221 S CB -0.926 62.205 63.200 -0.115 0.000 0.764 221 S HN 0.683 nan 8.310 nan 0.000 0.514 222 T N -2.042 112.469 114.554 -0.072 0.000 3.107 222 T HA 0.276 4.628 4.350 0.003 0.000 0.249 222 T C 0.591 175.265 174.700 -0.044 0.000 1.096 222 T CA 0.238 62.305 62.100 -0.055 0.000 1.012 222 T CB -0.609 68.225 68.868 -0.057 0.000 0.977 222 T HN 0.508 nan 8.240 nan 0.000 0.527 223 Q N -0.042 119.732 119.800 -0.044 0.000 2.465 223 Q HA -0.160 4.182 4.340 0.003 0.000 0.248 223 Q C 0.250 176.231 176.000 -0.032 0.000 0.819 223 Q CA 0.558 56.340 55.803 -0.034 0.000 1.219 223 Q CB -2.185 26.537 28.738 -0.027 0.000 1.472 223 Q HN 0.616 nan 8.270 nan 0.000 0.630 224 S N 0.787 116.463 115.700 -0.039 0.000 2.608 224 S HA 0.123 4.595 4.470 0.003 0.000 0.261 224 S C 0.203 174.789 174.600 -0.023 0.000 1.314 224 S CA -0.148 58.033 58.200 -0.032 0.000 0.992 224 S CB 0.584 63.758 63.200 -0.042 0.000 0.935 224 S HN 0.345 nan 8.310 nan 0.000 0.564 225 D N 1.002 121.400 120.400 -0.002 0.000 2.383 225 D HA 0.067 4.708 4.640 0.003 0.000 0.248 225 D C 1.484 177.797 176.300 0.022 0.000 1.170 225 D CA -0.573 53.443 54.000 0.026 0.000 0.977 225 D CB 0.681 41.523 40.800 0.070 0.000 1.120 225 D HN 0.535 nan 8.370 nan 0.000 0.481 226 I N -0.046 120.532 120.570 0.015 0.000 2.226 226 I HA -0.306 3.866 4.170 0.003 0.000 0.245 226 I C 1.826 177.887 176.117 -0.093 0.000 1.100 226 I CA 1.041 62.300 61.300 -0.069 0.000 1.374 226 I CB -0.099 37.814 38.000 -0.146 0.000 1.057 226 I HN 0.364 nan 8.210 nan 0.000 0.413 227 Y N 0.528 120.819 120.300 -0.016 0.000 2.165 227 Y HA -0.263 4.289 4.550 0.003 0.000 0.286 227 Y C 2.869 178.748 175.900 -0.034 0.000 1.155 227 Y CA 1.786 59.881 58.100 -0.009 0.000 1.164 227 Y CB -0.776 37.682 38.460 -0.002 0.000 0.978 227 Y HN 0.145 nan 8.280 nan 0.000 0.513 228 S N -0.228 115.537 115.700 0.107 0.000 2.382 228 S HA -0.229 4.243 4.470 0.003 0.000 0.228 228 S C 2.303 176.872 174.600 -0.051 0.000 1.027 228 S CA 0.999 59.209 58.200 0.016 0.000 0.991 228 S CB -0.620 62.578 63.200 -0.005 0.000 0.823 228 S HN 0.531 nan 8.310 nan 0.000 0.469 229 A N 1.014 123.789 122.820 -0.075 0.000 1.898 229 A HA -0.004 4.318 4.320 0.003 0.000 0.216 229 A C 2.326 179.769 177.584 -0.234 0.000 1.181 229 A CA 1.308 53.254 52.037 -0.153 0.000 0.620 229 A CB -0.781 18.135 19.000 -0.139 0.000 0.819 229 A HN 0.342 nan 8.150 nan 0.000 0.442 230 V N -0.046 119.763 119.914 -0.176 0.000 2.358 230 V HA -0.213 3.909 4.120 0.003 0.000 0.246 230 V C 2.736 178.703 176.094 -0.213 0.000 1.047 230 V CA 2.415 64.585 62.300 -0.216 0.000 1.035 230 V CB -1.316 30.493 31.823 -0.023 0.000 0.658 230 V HN 0.613 nan 8.190 nan 0.000 0.452 231 T N 0.465 114.969 114.554 -0.083 0.000 2.720 231 T HA -0.159 4.193 4.350 0.003 0.000 0.268 231 T C 1.914 176.539 174.700 -0.124 0.000 1.037 231 T CA 1.619 63.688 62.100 -0.052 0.000 1.144 231 T CB -0.686 68.186 68.868 0.007 0.000 0.864 231 T HN 0.619 nan 8.240 nan 0.000 0.444 232 G N 1.106 109.804 108.800 -0.170 0.000 2.404 232 G HA2 -0.012 3.950 3.960 0.003 0.000 0.215 232 G HA3 -0.012 3.950 3.960 0.003 0.000 0.215 232 G C 1.863 176.589 174.900 -0.290 0.000 1.174 232 G CA 0.834 45.816 45.100 -0.195 0.000 0.780 232 G HN 0.588 nan 8.290 nan 0.000 0.537 233 A N 0.746 123.257 122.820 -0.516 0.000 1.902 233 A HA 0.017 4.339 4.320 0.003 0.000 0.217 233 A C 2.399 179.603 177.584 -0.634 0.000 1.181 233 A CA 1.339 52.865 52.037 -0.851 0.000 0.623 233 A CB -0.393 17.455 19.000 -1.921 0.000 0.818 233 A HN 0.374 nan 8.150 nan 0.000 0.443 234 I N -0.268 120.031 120.570 -0.451 0.000 2.208 234 I HA -0.236 3.936 4.170 0.003 0.000 0.245 234 I C 2.690 178.790 176.117 -0.028 0.000 1.097 234 I CA 1.192 62.468 61.300 -0.039 0.000 1.363 234 I CB -0.531 37.502 38.000 0.055 0.000 1.051 234 I HN 0.405 nan 8.210 nan 0.000 0.413 235 G N 0.279 109.036 108.800 -0.073 0.000 2.440 235 G HA2 -0.267 3.695 3.960 0.003 0.000 0.218 235 G HA3 -0.267 3.695 3.960 0.003 0.000 0.218 235 G C 1.831 176.715 174.900 -0.027 0.000 1.154 235 G CA 0.864 45.938 45.100 -0.044 0.000 0.767 235 G HN 0.506 nan 8.290 nan 0.000 0.552 236 A N 0.270 123.067 122.820 -0.037 0.000 1.898 236 A HA 0.113 4.435 4.320 0.003 0.000 0.216 236 A C 2.344 179.999 177.584 0.118 0.000 1.181 236 A CA 1.541 53.603 52.037 0.041 0.000 0.620 236 A CB -0.452 18.574 19.000 0.044 0.000 0.819 236 A HN 0.389 nan 8.150 nan 0.000 0.442 237 L N 0.143 121.405 121.223 0.065 0.000 2.131 237 L HA -0.145 4.197 4.340 0.003 0.000 0.210 237 L C 2.297 179.128 176.870 -0.065 0.000 1.092 237 L CA 2.402 57.184 54.840 -0.096 0.000 0.759 237 L CB -0.472 41.512 42.059 -0.125 0.000 0.903 237 L HN 0.500 nan 8.230 nan 0.000 0.435 238 K N -0.299 120.093 120.400 -0.013 0.000 2.113 238 K HA -0.094 4.228 4.320 0.003 0.000 0.208 238 K C 1.008 177.597 176.600 -0.018 0.000 1.047 238 K CA 0.875 57.142 56.287 -0.034 0.000 0.928 238 K CB -0.558 31.899 32.500 -0.071 0.000 0.716 238 K HN 0.447 nan 8.250 nan 0.000 0.446 239 G N -0.758 108.060 108.800 0.031 0.000 2.491 239 G HA2 0.160 4.121 3.960 0.003 0.000 0.238 239 G HA3 0.160 4.121 3.960 0.003 0.000 0.238 239 G C 0.857 175.816 174.900 0.099 0.000 1.277 239 G CA 0.135 45.269 45.100 0.056 0.000 0.851 239 G HN 0.478 nan 8.290 nan 0.000 0.573 240 R N 1.046 121.599 120.500 0.090 0.000 2.152 240 R HA 0.039 4.381 4.340 0.003 0.000 0.232 240 R C 2.140 178.527 176.300 0.145 0.000 1.117 240 R CA 1.707 57.879 56.100 0.120 0.000 0.981 240 R CB -0.928 29.434 30.300 0.104 0.000 0.870 240 R HN 0.605 nan 8.270 nan 0.000 0.451 241 L N -0.726 120.577 121.223 0.134 0.000 2.591 241 L HA 0.180 4.522 4.340 0.003 0.000 0.228 241 L C 1.506 178.492 176.870 0.193 0.000 1.133 241 L CA 0.130 55.050 54.840 0.133 0.000 0.880 241 L CB -0.101 42.006 42.059 0.081 0.000 1.033 241 L HN 0.511 nan 8.230 nan 0.000 0.450 242 H N -0.604 118.525 119.070 0.098 0.000 4.854 242 H HA 0.307 4.865 4.556 0.003 0.000 0.255 242 H C 1.515 176.945 175.328 0.169 0.000 1.334 242 H CA 0.390 56.507 56.048 0.115 0.000 0.630 242 H CB -0.145 29.659 29.762 0.070 0.000 1.417 242 H HN -0.172 nan 8.280 nan 0.000 0.481 243 G N -0.636 108.151 108.800 -0.022 0.000 2.509 243 G HA2 -0.085 3.877 3.960 0.003 0.000 0.218 243 G HA3 -0.085 3.877 3.960 0.003 0.000 0.218 243 G C 1.449 176.466 174.900 0.195 0.000 1.124 243 G CA 0.666 45.787 45.100 0.034 0.000 0.776 243 G HN 0.601 nan 8.290 nan 0.000 0.547 244 G N 0.759 109.653 108.800 0.158 0.000 2.559 244 G HA2 0.121 4.083 3.960 0.003 0.000 0.216 244 G HA3 0.121 4.083 3.960 0.003 0.000 0.216 244 G C 1.829 176.863 174.900 0.224 0.000 1.126 244 G CA 1.191 46.400 45.100 0.182 0.000 0.778 244 G HN 0.539 nan 8.290 nan 0.000 0.543 245 A N 2.193 125.156 122.820 0.238 0.000 1.902 245 A HA -0.153 4.169 4.320 0.003 0.000 0.217 245 A C 2.282 180.017 177.584 0.251 0.000 1.181 245 A CA 2.096 54.278 52.037 0.241 0.000 0.623 245 A CB -0.486 18.660 19.000 0.244 0.000 0.818 245 A HN 0.536 nan 8.150 nan 0.000 0.443 246 N N 0.752 119.616 118.700 0.274 0.000 2.084 246 N HA -0.239 4.502 4.740 0.003 0.000 0.190 246 N C 1.566 177.291 175.510 0.358 0.000 1.030 246 N CA 1.885 55.103 53.050 0.280 0.000 0.849 246 N CB -0.930 37.706 38.487 0.248 0.000 1.012 246 N HN 0.725 nan 8.380 nan 0.000 0.423 247 E N 0.551 120.954 120.200 0.338 0.000 2.070 247 E HA -0.180 4.172 4.350 0.003 0.000 0.197 247 E C 1.793 178.419 176.600 0.043 0.000 1.004 247 E CA 1.591 58.037 56.400 0.078 0.000 0.805 247 E CB -0.365 29.393 29.700 0.096 0.000 0.744 247 E HN 0.469 nan 8.360 nan 0.000 0.451 248 A N 0.466 123.409 122.820 0.206 0.000 2.015 248 A HA -0.072 4.250 4.320 0.003 0.000 0.219 248 A C 2.384 180.104 177.584 0.227 0.000 1.163 248 A CA 1.181 53.374 52.037 0.260 0.000 0.646 248 A CB -0.427 18.723 19.000 0.251 0.000 0.806 248 A HN 0.243 nan 8.150 nan 0.000 0.448 249 V N -0.734 119.304 119.914 0.206 0.000 2.295 249 V HA -0.277 3.845 4.120 0.003 0.000 0.246 249 V C 2.549 178.683 176.094 0.066 0.000 1.049 249 V CA 2.362 64.785 62.300 0.205 0.000 1.024 249 V CB -0.560 31.403 31.823 0.233 0.000 0.648 249 V HN 0.628 nan 8.190 nan 0.000 0.447 250 M N -0.876 118.715 119.600 -0.015 0.000 2.132 250 M HA -0.114 4.368 4.480 0.003 0.000 0.263 250 M C 2.115 178.271 176.300 -0.241 0.000 1.065 250 M CA 1.720 56.893 55.300 -0.211 0.000 1.122 250 M CB -0.843 31.648 32.600 -0.182 0.000 1.365 250 M HN 0.380 nan 8.290 nan 0.000 0.411 251 H N 0.147 119.166 119.070 -0.086 0.000 2.353 251 H HA -0.156 4.402 4.556 0.003 0.000 0.298 251 H C 1.743 177.059 175.328 -0.021 0.000 1.103 251 H CA 1.943 57.962 56.048 -0.049 0.000 1.293 251 H CB -0.617 29.155 29.762 0.018 0.000 1.372 251 H HN 0.388 nan 8.280 nan 0.000 0.501 252 D N 0.260 120.751 120.400 0.152 0.000 2.097 252 D HA -0.135 4.507 4.640 0.003 0.000 0.195 252 D C 2.462 178.648 176.300 -0.189 0.000 0.989 252 D CA 0.762 54.801 54.000 0.065 0.000 0.827 252 D CB -0.329 40.572 40.800 0.170 0.000 0.966 252 D HN 0.296 nan 8.370 nan 0.000 0.456 253 M N 0.080 119.587 119.600 -0.156 0.000 2.080 253 M HA -0.142 4.340 4.480 0.003 0.000 0.260 253 M C 2.359 178.660 176.300 0.002 0.000 1.068 253 M CA 1.067 56.291 55.300 -0.127 0.000 1.109 253 M CB -0.270 32.237 32.600 -0.155 0.000 1.342 253 M HN 0.034 nan 8.290 nan 0.000 0.405 254 I N -0.075 120.439 120.570 -0.094 0.000 2.118 254 I HA -0.346 3.826 4.170 0.003 0.000 0.241 254 I C 2.444 178.595 176.117 0.056 0.000 1.070 254 I CA 1.695 63.014 61.300 0.031 0.000 1.327 254 I CB -0.599 37.371 38.000 -0.050 0.000 1.034 254 I HN 0.419 nan 8.210 nan 0.000 0.405 255 E N 1.275 121.486 120.200 0.018 0.000 2.097 255 E HA -0.245 4.106 4.350 0.003 0.000 0.196 255 E C 2.290 178.871 176.600 -0.033 0.000 1.000 255 E CA 1.463 57.889 56.400 0.042 0.000 0.804 255 E CB -0.047 29.733 29.700 0.134 0.000 0.740 255 E HN 0.463 nan 8.360 nan 0.000 0.454 256 I N -0.408 120.020 120.570 -0.237 0.000 2.208 256 I HA -0.239 3.933 4.170 0.003 0.000 0.245 256 I C 2.184 178.258 176.117 -0.072 0.000 1.097 256 I CA 1.158 62.283 61.300 -0.292 0.000 1.363 256 I CB -0.577 37.137 38.000 -0.477 0.000 1.051 256 I HN 0.511 nan 8.210 nan 0.000 0.413 257 G N 0.328 109.124 108.800 -0.006 0.000 4.655 257 G HA2 -0.320 3.642 3.960 0.003 0.000 0.220 257 G HA3 -0.320 3.642 3.960 0.003 0.000 0.220 257 G C 0.275 175.142 174.900 -0.055 0.000 1.403 257 G CA 0.446 45.553 45.100 0.010 0.000 0.931 257 G HN 0.446 nan 8.290 nan 0.000 0.654 258 D N 0.806 121.175 120.400 -0.052 0.000 2.671 258 D HA 0.460 5.102 4.640 0.003 0.000 0.232 258 D C -1.642 174.631 176.300 -0.044 0.000 1.114 258 D CA -1.336 52.620 54.000 -0.072 0.000 0.858 258 D CB 2.339 43.108 40.800 -0.051 0.000 1.544 258 D HN 0.049 nan 8.370 nan 0.000 0.471 259 P HA -0.138 nan 4.420 nan 0.000 0.220 259 P C 0.962 178.268 177.300 0.011 0.000 1.144 259 P CA 0.845 63.940 63.100 -0.008 0.000 0.800 259 P CB 0.174 31.866 31.700 -0.012 0.000 0.772 260 A N 0.127 122.949 122.820 0.004 0.000 1.969 260 A HA -0.150 4.172 4.320 0.003 0.000 0.218 260 A C 2.088 179.695 177.584 0.038 0.000 1.169 260 A CA 1.355 53.403 52.037 0.018 0.000 0.635 260 A CB -0.974 18.031 19.000 0.009 0.000 0.810 260 A HN 0.145 nan 8.150 nan 0.000 0.445 261 N N 0.254 118.978 118.700 0.040 0.000 2.446 261 N HA 0.053 4.795 4.740 0.003 0.000 0.179 261 N C 1.750 177.336 175.510 0.126 0.000 1.054 261 N CA 1.033 54.129 53.050 0.076 0.000 0.905 261 N CB -0.340 38.187 38.487 0.066 0.000 0.973 261 N HN 0.453 nan 8.380 nan 0.000 0.448 262 A N 1.776 124.650 122.820 0.091 0.000 1.908 262 A HA -0.191 4.131 4.320 0.003 0.000 0.218 262 A C 2.571 180.281 177.584 0.209 0.000 1.181 262 A CA 2.364 54.481 52.037 0.132 0.000 0.627 262 A CB -0.885 18.161 19.000 0.077 0.000 0.818 262 A HN 0.383 nan 8.150 nan 0.000 0.445 263 R N -0.018 120.562 120.500 0.134 0.000 2.096 263 R HA -0.200 4.142 4.340 0.003 0.000 0.240 263 R C 2.034 178.403 176.300 0.114 0.000 1.139 263 R CA 2.430 58.594 56.100 0.106 0.000 0.952 263 R CB -1.210 29.130 30.300 0.068 0.000 0.854 263 R HN 0.712 nan 8.270 nan 0.000 0.436 264 E N -0.997 119.278 120.200 0.126 0.000 2.072 264 E HA -0.131 4.221 4.350 0.003 0.000 0.190 264 E C 1.870 178.554 176.600 0.140 0.000 0.982 264 E CA 1.311 57.774 56.400 0.106 0.000 0.803 264 E CB -0.615 29.140 29.700 0.091 0.000 0.755 264 E HN 0.708 nan 8.360 nan 0.000 0.453 265 W N 0.329 121.638 121.300 0.015 0.000 2.335 265 W HA -0.227 4.434 4.660 0.002 0.000 0.311 265 W C 1.843 178.366 176.519 0.007 0.000 1.213 265 W CA 1.920 59.278 57.345 0.020 0.000 1.274 265 W CB -0.452 29.032 29.460 0.040 0.000 1.148 265 W HN 0.292 nan 8.180 nan 0.000 0.498 266 L N 1.942 123.328 121.223 0.272 0.000 1.988 266 L HA -0.067 4.275 4.340 0.003 0.000 0.207 266 L C 2.992 179.787 176.870 -0.125 0.000 1.071 266 L CA 3.624 58.486 54.840 0.036 0.000 0.744 266 L CB -1.824 40.338 42.059 0.172 0.000 0.893 266 L HN 0.095 nan 8.230 nan 0.000 0.433 267 R N -0.046 120.426 120.500 -0.046 0.000 2.134 267 R HA -0.203 4.139 4.340 0.003 0.000 0.248 267 R C 2.275 178.514 176.300 -0.102 0.000 1.143 267 R CA 2.530 58.592 56.100 -0.062 0.000 0.957 267 R CB -2.217 28.069 30.300 -0.024 0.000 0.867 267 R HN 0.725 nan 8.270 nan 0.000 0.441 268 A N 0.544 123.290 122.820 -0.123 0.000 1.877 268 A HA -0.133 4.189 4.320 0.003 0.000 0.216 268 A C 2.396 179.853 177.584 -0.211 0.000 1.186 268 A CA 1.818 53.767 52.037 -0.147 0.000 0.620 268 A CB -0.343 18.574 19.000 -0.139 0.000 0.822 268 A HN 0.601 nan 8.150 nan 0.000 0.443 269 K N -0.669 119.523 120.400 -0.347 0.000 2.097 269 K HA -0.009 4.313 4.320 0.003 0.000 0.206 269 K C 1.811 178.271 176.600 -0.234 0.000 1.049 269 K CA 1.183 57.247 56.287 -0.372 0.000 0.933 269 K CB -0.301 31.812 32.500 -0.646 0.000 0.717 269 K HN 0.468 nan 8.250 nan 0.000 0.442 270 L N -0.016 121.089 121.223 -0.198 0.000 2.141 270 L HA -0.122 4.220 4.340 0.003 0.000 0.209 270 L C 2.323 179.132 176.870 -0.102 0.000 1.094 270 L CA 0.813 55.572 54.840 -0.136 0.000 0.763 270 L CB -0.278 41.709 42.059 -0.121 0.000 0.908 270 L HN 0.173 nan 8.230 nan 0.000 0.437 271 A N -0.368 122.392 122.820 -0.099 0.000 2.066 271 A HA -0.089 4.233 4.320 0.003 0.000 0.218 271 A C 2.161 179.703 177.584 -0.070 0.000 1.157 271 A CA 0.761 52.754 52.037 -0.074 0.000 0.670 271 A CB -0.294 18.666 19.000 -0.065 0.000 0.804 271 A HN 0.300 nan 8.150 nan 0.000 0.453 272 R N -1.013 119.435 120.500 -0.088 0.000 2.319 272 R HA 0.176 4.518 4.340 0.003 0.000 0.204 272 R C 0.956 177.216 176.300 -0.067 0.000 0.954 272 R CA 0.699 56.754 56.100 -0.076 0.000 1.066 272 R CB -0.418 29.828 30.300 -0.090 0.000 0.991 272 R HN 0.476 nan 8.270 nan 0.000 0.486 273 K N 1.119 121.478 120.400 -0.068 0.000 3.069 273 K HA -0.253 4.069 4.320 0.003 0.000 0.267 273 K C -0.256 176.312 176.600 -0.053 0.000 1.082 273 K CA 1.928 58.182 56.287 -0.055 0.000 0.782 273 K CB -2.688 29.788 32.500 -0.040 0.000 1.230 273 K HN 0.574 nan 8.250 nan 0.000 0.488 274 E N 0.007 120.164 120.200 -0.071 0.000 2.349 274 E HA 0.527 4.879 4.350 0.003 0.000 0.265 274 E C 0.820 177.394 176.600 -0.044 0.000 1.064 274 E CA 0.010 56.374 56.400 -0.059 0.000 0.886 274 E CB 0.832 30.480 29.700 -0.086 0.000 1.036 274 E HN 0.619 nan 8.360 nan 0.000 0.413 275 K N 2.661 123.057 120.400 -0.008 0.000 2.368 275 K HA 0.143 4.465 4.320 0.003 0.000 0.282 275 K C -0.185 176.444 176.600 0.048 0.000 1.035 275 K CA -0.297 56.005 56.287 0.025 0.000 0.973 275 K CB 0.036 32.567 32.500 0.051 0.000 0.957 275 K HN 0.286 nan 8.250 nan 0.000 0.474 276 I N 3.920 124.527 120.570 0.061 0.000 2.312 276 I HA 0.208 4.380 4.170 0.003 0.000 0.291 276 I C 0.542 176.814 176.117 0.259 0.000 1.031 276 I CA -1.181 60.196 61.300 0.129 0.000 1.293 276 I CB 0.732 38.729 38.000 -0.004 0.000 1.403 276 I HN 0.664 nan 8.210 nan 0.000 0.484 277 M N 4.497 124.274 119.600 0.296 0.000 2.239 277 M HA 0.206 4.688 4.480 0.003 0.000 0.348 277 M C 1.285 177.776 176.300 0.319 0.000 1.239 277 M CA 0.473 55.947 55.300 0.290 0.000 1.114 277 M CB 0.202 32.970 32.600 0.281 0.000 1.641 277 M HN 0.928 nan 8.290 nan 0.000 0.453 278 G N 2.839 111.760 108.800 0.202 0.000 2.175 278 G HA2 -0.236 3.726 3.960 0.003 0.000 0.244 278 G HA3 -0.236 3.726 3.960 0.003 0.000 0.244 278 G C -0.337 174.327 174.900 -0.392 0.000 0.982 278 G CA -0.442 44.662 45.100 0.007 0.000 0.641 278 G HN 0.554 nan 8.290 nan 0.000 0.527 279 F N 0.397 120.324 119.950 -0.039 0.000 2.546 279 F HA 0.681 5.210 4.527 0.004 0.000 0.320 279 F C 0.719 176.538 175.800 0.031 0.000 1.076 279 F CA -0.120 57.845 58.000 -0.059 0.000 0.928 279 F CB 2.426 41.343 39.000 -0.138 0.000 1.189 279 F HN 1.038 nan 8.300 nan 0.000 0.465 280 G N 1.997 110.930 108.800 0.223 0.000 3.233 280 G HA2 0.162 4.124 3.960 0.003 0.000 0.686 280 G HA3 0.162 4.124 3.960 0.003 0.000 0.686 280 G C -2.007 173.036 174.900 0.238 0.000 1.153 280 G CA -0.945 44.267 45.100 0.187 0.000 0.853 280 G HN 1.009 nan 8.290 nan 0.000 0.582 281 H N 1.781 120.926 119.070 0.124 0.000 2.974 281 H HA 0.489 5.047 4.556 0.003 0.000 0.366 281 H C 1.175 176.558 175.328 0.092 0.000 1.155 281 H CA -0.673 55.464 56.048 0.150 0.000 1.186 281 H CB 2.072 31.993 29.762 0.266 0.000 1.799 281 H HN 0.577 nan 8.280 nan 0.000 0.541 282 R N 2.444 122.829 120.500 -0.191 0.000 2.092 282 R HA -0.027 4.315 4.340 0.003 0.000 0.231 282 R C 0.713 177.046 176.300 0.054 0.000 1.119 282 R CA 2.008 58.064 56.100 -0.074 0.000 0.970 282 R CB -0.408 29.796 30.300 -0.160 0.000 0.864 282 R HN 0.367 nan 8.270 nan 0.000 0.440 283 V N -0.920 119.139 119.914 0.240 0.000 2.484 283 V HA 0.091 4.213 4.120 0.003 0.000 0.236 283 V C 0.273 176.410 176.094 0.072 0.000 1.062 283 V CA 0.274 62.625 62.300 0.085 0.000 1.081 283 V CB -0.550 31.214 31.823 -0.097 0.000 0.751 283 V HN 0.059 nan 8.190 nan 0.000 0.484 284 Y N 1.872 122.291 120.300 0.199 0.000 2.721 284 Y HA 0.098 4.650 4.550 0.003 0.000 0.329 284 Y C 1.548 177.467 175.900 0.032 0.000 1.211 284 Y CA 0.339 58.459 58.100 0.033 0.000 1.512 284 Y CB 0.120 38.507 38.460 -0.121 0.000 1.249 284 Y HN 0.051 nan 8.280 nan 0.000 0.549 285 R N 1.103 121.670 120.500 0.111 0.000 2.316 285 R HA 0.095 4.437 4.340 0.003 0.000 0.201 285 R C -0.087 176.012 176.300 -0.335 0.000 0.888 285 R CA 0.436 56.453 56.100 -0.138 0.000 1.041 285 R CB 0.411 30.547 30.300 -0.273 0.000 1.115 285 R HN 0.729 nan 8.270 nan 0.000 0.559 286 H N -0.073 119.063 119.070 0.110 0.000 2.528 286 H HA 0.361 4.918 4.556 0.002 0.000 0.256 286 H C 0.056 175.403 175.328 0.030 0.000 1.204 286 H CA 0.323 56.410 56.048 0.065 0.000 0.955 286 H CB 0.770 30.565 29.762 0.055 0.000 1.817 286 H HN 0.303 nan 8.280 nan 0.000 0.579 287 G N 1.481 110.319 108.800 0.063 0.000 3.055 287 G HA2 -0.213 3.749 3.960 0.003 0.000 0.686 287 G HA3 -0.213 3.749 3.960 0.003 0.000 0.686 287 G C -0.785 173.918 174.900 -0.328 0.000 1.087 287 G CA -0.815 44.245 45.100 -0.067 0.000 0.779 287 G HN 0.330 nan 8.290 nan 0.000 0.599 288 D N 1.301 121.369 120.400 -0.554 0.000 2.417 288 D HA 0.314 4.956 4.640 0.003 0.000 0.250 288 D C 1.897 177.763 176.300 -0.723 0.000 1.166 288 D CA 0.555 53.859 54.000 -1.160 0.000 0.881 288 D CB 0.973 41.381 40.800 -0.652 0.000 1.164 288 D HN 0.782 nan 8.370 nan 0.000 0.467 289 S N 3.688 118.943 115.700 -0.741 0.000 2.555 289 S HA -0.053 4.419 4.470 0.003 0.000 0.230 289 S C 1.458 175.951 174.600 -0.178 0.000 0.978 289 S CA 0.325 58.373 58.200 -0.253 0.000 0.934 289 S CB 0.082 63.257 63.200 -0.042 0.000 0.766 289 S HN 0.514 nan 8.310 nan 0.000 0.533 290 R N 0.263 120.632 120.500 -0.219 0.000 2.223 290 R HA 0.258 4.600 4.340 0.003 0.000 0.198 290 R C 1.952 178.142 176.300 -0.182 0.000 0.984 290 R CA 0.584 56.581 56.100 -0.171 0.000 1.018 290 R CB -0.392 29.813 30.300 -0.159 0.000 0.945 290 R HN 0.278 nan 8.270 nan 0.000 0.479 291 V N 1.977 121.779 119.914 -0.187 0.000 2.255 291 V HA -0.173 3.949 4.120 0.003 0.000 0.247 291 V C -0.865 175.167 176.094 -0.103 0.000 1.051 291 V CA 1.953 64.173 62.300 -0.133 0.000 1.018 291 V CB -0.996 30.769 31.823 -0.096 0.000 0.641 291 V HN 0.167 nan 8.190 nan 0.000 0.445 292 P HA -0.161 nan 4.420 nan 0.000 0.216 292 P C 1.821 179.065 177.300 -0.093 0.000 1.154 292 P CA 2.019 65.075 63.100 -0.073 0.000 0.865 292 P CB -0.254 31.409 31.700 -0.062 0.000 0.789 293 T N -1.096 113.394 114.554 -0.106 0.000 2.684 293 T HA -0.194 4.158 4.350 0.003 0.000 0.267 293 T C 1.755 176.375 174.700 -0.132 0.000 1.036 293 T CA 1.681 63.714 62.100 -0.112 0.000 1.148 293 T CB -0.681 68.116 68.868 -0.118 0.000 0.863 293 T HN 0.038 nan 8.240 nan 0.000 0.436 294 M N 1.065 120.567 119.600 -0.163 0.000 2.200 294 M HA 0.112 4.594 4.480 0.003 0.000 0.265 294 M C 2.060 178.244 176.300 -0.195 0.000 1.066 294 M CA 1.462 56.645 55.300 -0.195 0.000 1.127 294 M CB -0.316 32.130 32.600 -0.257 0.000 1.379 294 M HN 0.041 nan 8.290 nan 0.000 0.420 295 K N -0.439 119.848 120.400 -0.188 0.000 2.032 295 K HA -0.199 4.123 4.320 0.003 0.000 0.209 295 K C 2.063 178.535 176.600 -0.214 0.000 1.048 295 K CA 1.651 57.783 56.287 -0.258 0.000 0.927 295 K CB -0.100 32.274 32.500 -0.209 0.000 0.712 295 K HN 0.325 nan 8.250 nan 0.000 0.441 296 R N -0.099 120.314 120.500 -0.146 0.000 2.091 296 R HA -0.124 4.218 4.340 0.003 0.000 0.238 296 R C 2.417 178.655 176.300 -0.104 0.000 1.136 296 R CA 1.241 57.275 56.100 -0.111 0.000 0.959 296 R CB -0.393 29.857 30.300 -0.084 0.000 0.856 296 R HN 0.278 nan 8.270 nan 0.000 0.437 297 A N 1.379 124.134 122.820 -0.108 0.000 1.902 297 A HA -0.168 4.154 4.320 0.003 0.000 0.217 297 A C 2.116 179.646 177.584 -0.090 0.000 1.181 297 A CA 1.144 53.129 52.037 -0.087 0.000 0.623 297 A CB -0.465 18.482 19.000 -0.089 0.000 0.818 297 A HN 0.255 nan 8.150 nan 0.000 0.443 298 L N -0.005 121.136 121.223 -0.136 0.000 2.046 298 L HA -0.139 4.203 4.340 0.003 0.000 0.208 298 L C 2.099 178.899 176.870 -0.118 0.000 1.077 298 L CA 2.491 57.245 54.840 -0.143 0.000 0.747 298 L CB -0.623 41.289 42.059 -0.244 0.000 0.896 298 L HN 0.512 nan 8.230 nan 0.000 0.432 299 E N -0.636 119.483 120.200 -0.134 0.000 2.077 299 E HA -0.237 4.115 4.350 0.003 0.000 0.193 299 E C 2.404 178.966 176.600 -0.063 0.000 0.989 299 E CA 1.588 57.928 56.400 -0.100 0.000 0.800 299 E CB -0.198 29.441 29.700 -0.103 0.000 0.746 299 E HN 0.601 nan 8.360 nan 0.000 0.452 300 R N 0.727 121.192 120.500 -0.059 0.000 2.075 300 R HA -0.071 4.271 4.340 0.003 0.000 0.232 300 R C 2.350 178.630 176.300 -0.033 0.000 1.126 300 R CA 1.549 57.624 56.100 -0.041 0.000 0.963 300 R CB -1.489 28.789 30.300 -0.037 0.000 0.858 300 R HN 0.052 nan 8.270 nan 0.000 0.435 301 V N 0.600 120.495 119.914 -0.031 0.000 2.407 301 V HA -0.098 4.024 4.120 0.003 0.000 0.248 301 V C 2.791 178.878 176.094 -0.012 0.000 1.055 301 V CA 1.818 64.105 62.300 -0.022 0.000 1.049 301 V CB -0.778 31.037 31.823 -0.013 0.000 0.662 301 V HN 0.707 nan 8.190 nan 0.000 0.455 302 G N -0.721 108.075 108.800 -0.007 0.000 2.443 302 G HA2 -0.182 3.780 3.960 0.003 0.000 0.219 302 G HA3 -0.182 3.780 3.960 0.003 0.000 0.219 302 G C 1.652 176.550 174.900 -0.004 0.000 1.131 302 G CA 1.360 46.469 45.100 0.015 0.000 0.775 302 G HN 0.483 nan 8.290 nan 0.000 0.547 303 T N 0.627 115.169 114.554 -0.020 0.000 2.812 303 T HA -0.049 4.303 4.350 0.003 0.000 0.264 303 T C 2.513 177.198 174.700 -0.024 0.000 1.042 303 T CA 1.060 63.145 62.100 -0.024 0.000 1.140 303 T CB -0.076 68.776 68.868 -0.027 0.000 0.870 303 T HN 0.070 nan 8.240 nan 0.000 0.445 304 V N 0.975 120.873 119.914 -0.027 0.000 2.719 304 V HA 0.076 4.198 4.120 0.003 0.000 0.252 304 V C 1.918 177.989 176.094 -0.037 0.000 1.065 304 V CA 1.268 63.548 62.300 -0.033 0.000 1.086 304 V CB -0.417 31.384 31.823 -0.037 0.000 0.700 304 V HN 0.308 nan 8.190 nan 0.000 0.467 305 R N -0.145 120.337 120.500 -0.030 0.000 2.662 305 R HA 0.187 4.529 4.340 0.003 0.000 0.396 305 R C -0.156 176.140 176.300 -0.006 0.000 1.096 305 R CA -0.001 56.080 56.100 -0.032 0.000 1.081 305 R CB 0.210 30.480 30.300 -0.050 0.000 1.382 305 R HN 0.410 nan 8.270 nan 0.000 0.580 306 D N 0.203 120.598 120.400 -0.008 0.000 2.990 306 D HA -0.132 4.510 4.640 0.003 0.000 0.245 306 D C 0.298 176.607 176.300 0.016 0.000 1.120 306 D CA 1.062 55.056 54.000 -0.010 0.000 0.838 306 D CB -0.994 39.795 40.800 -0.019 0.000 1.000 306 D HN 0.512 nan 8.370 nan 0.000 0.420 307 G N 1.005 109.823 108.800 0.030 0.000 3.735 307 G HA2 0.115 4.077 3.960 0.003 0.000 0.283 307 G HA3 0.115 4.077 3.960 0.003 0.000 0.283 307 G C 0.937 175.842 174.900 0.009 0.000 1.007 307 G CA 0.405 45.565 45.100 0.100 0.000 0.821 307 G HN 0.297 nan 8.290 nan 0.000 0.505 308 Q N 1.320 121.085 119.800 -0.059 0.000 2.135 308 Q HA -0.098 4.244 4.340 0.003 0.000 0.204 308 Q C 2.382 178.307 176.000 -0.125 0.000 0.981 308 Q CA 1.748 57.509 55.803 -0.070 0.000 0.856 308 Q CB -0.279 28.419 28.738 -0.067 0.000 0.902 308 Q HN 0.558 nan 8.270 nan 0.000 0.425 309 R N -0.907 119.428 120.500 -0.276 0.000 2.112 309 R HA -0.210 4.132 4.340 0.003 0.000 0.242 309 R C 1.894 177.988 176.300 -0.344 0.000 1.137 309 R CA 2.198 58.033 56.100 -0.441 0.000 0.944 309 R CB -0.765 29.052 30.300 -0.804 0.000 0.857 309 R HN 0.471 nan 8.270 nan 0.000 0.435 310 W N 0.667 121.961 121.300 -0.010 0.000 2.436 310 W HA 0.015 4.676 4.660 0.002 0.000 0.284 310 W C 2.105 178.622 176.519 -0.004 0.000 1.225 310 W CA -0.096 57.236 57.345 -0.022 0.000 1.271 310 W CB -0.171 29.272 29.460 -0.027 0.000 1.114 310 W HN 0.087 nan 8.180 nan 0.000 0.559 311 L N 0.180 121.498 121.223 0.158 0.000 2.046 311 L HA -0.210 4.132 4.340 0.003 0.000 0.208 311 L C 2.051 178.998 176.870 0.129 0.000 1.077 311 L CA 1.179 56.070 54.840 0.085 0.000 0.747 311 L CB -0.788 41.276 42.059 0.009 0.000 0.896 311 L HN -0.075 nan 8.230 nan 0.000 0.432 312 D N 0.411 120.856 120.400 0.075 0.000 2.097 312 D HA -0.157 4.484 4.640 0.003 0.000 0.195 312 D C 2.286 178.657 176.300 0.117 0.000 0.989 312 D CA 1.302 55.344 54.000 0.071 0.000 0.827 312 D CB -0.138 40.665 40.800 0.005 0.000 0.966 312 D HN 0.281 nan 8.370 nan 0.000 0.456 313 I N 0.057 120.700 120.570 0.122 0.000 2.264 313 I HA -0.304 3.868 4.170 0.003 0.000 0.248 313 I C 2.276 178.529 176.117 0.227 0.000 1.111 313 I CA 0.854 62.243 61.300 0.147 0.000 1.382 313 I CB -0.248 37.846 38.000 0.157 0.000 1.060 313 I HN 0.008 nan 8.210 nan 0.000 0.418 314 Y N 1.961 122.327 120.300 0.110 0.000 2.049 314 Y HA -0.417 4.135 4.550 0.003 0.000 0.277 314 Y C 2.967 179.020 175.900 0.255 0.000 1.143 314 Y CA 2.947 61.125 58.100 0.130 0.000 1.115 314 Y CB -1.032 37.401 38.460 -0.045 0.000 0.975 314 Y HN 0.247 nan 8.280 nan 0.000 0.487 315 Q N -0.083 119.975 119.800 0.430 0.000 2.062 315 Q HA -0.202 4.140 4.340 0.003 0.000 0.209 315 Q C 2.417 178.533 176.000 0.194 0.000 0.996 315 Q CA 3.036 59.022 55.803 0.305 0.000 0.859 315 Q CB -1.693 27.170 28.738 0.207 0.000 0.920 315 Q HN 0.489 nan 8.270 nan 0.000 0.415 316 V N 0.158 120.168 119.914 0.160 0.000 2.255 316 V HA -0.230 3.892 4.120 0.003 0.000 0.247 316 V C 2.494 178.654 176.094 0.111 0.000 1.051 316 V CA 1.825 64.194 62.300 0.115 0.000 1.018 316 V CB -0.627 31.253 31.823 0.094 0.000 0.641 316 V HN 0.616 nan 8.190 nan 0.000 0.445 317 L N 0.375 121.688 121.223 0.151 0.000 2.079 317 L HA -0.125 4.217 4.340 0.003 0.000 0.210 317 L C 2.432 179.333 176.870 0.053 0.000 1.081 317 L CA 2.285 57.207 54.840 0.136 0.000 0.752 317 L CB -1.023 41.201 42.059 0.274 0.000 0.896 317 L HN 0.281 nan 8.230 nan 0.000 0.433 318 A N -1.019 121.883 122.820 0.136 0.000 1.873 318 A HA -0.080 4.242 4.320 0.003 0.000 0.215 318 A C 2.441 180.062 177.584 0.061 0.000 1.186 318 A CA 1.682 53.794 52.037 0.126 0.000 0.616 318 A CB -1.035 18.034 19.000 0.116 0.000 0.823 318 A HN 0.479 nan 8.150 nan 0.000 0.442 319 A N -0.595 122.267 122.820 0.070 0.000 1.902 319 A HA -0.138 4.184 4.320 0.003 0.000 0.217 319 A C 1.962 179.551 177.584 0.010 0.000 1.181 319 A CA 1.657 53.724 52.037 0.049 0.000 0.623 319 A CB -0.433 18.604 19.000 0.062 0.000 0.818 319 A HN 0.439 nan 8.150 nan 0.000 0.443 320 E N -0.706 119.493 120.200 -0.003 0.000 2.153 320 E HA -0.135 4.217 4.350 0.003 0.000 0.194 320 E C 1.992 178.537 176.600 -0.092 0.000 0.988 320 E CA 0.881 57.263 56.400 -0.029 0.000 0.811 320 E CB -0.290 29.406 29.700 -0.005 0.000 0.746 320 E HN 0.485 nan 8.360 nan 0.000 0.466 321 M N -0.157 119.337 119.600 -0.177 0.000 2.200 321 M HA -0.029 4.453 4.480 0.003 0.000 0.265 321 M C 2.228 178.437 176.300 -0.151 0.000 1.066 321 M CA 0.888 56.008 55.300 -0.299 0.000 1.127 321 M CB -0.918 31.239 32.600 -0.737 0.000 1.379 321 M HN 0.004 nan 8.290 nan 0.000 0.420 322 A N -0.774 122.007 122.820 -0.064 0.000 2.015 322 A HA -0.073 4.249 4.320 0.003 0.000 0.219 322 A C 2.432 180.009 177.584 -0.012 0.000 1.163 322 A CA 1.846 53.878 52.037 -0.009 0.000 0.646 322 A CB -0.498 18.520 19.000 0.029 0.000 0.806 322 A HN 0.468 nan 8.150 nan 0.000 0.448 323 S N -0.269 115.419 115.700 -0.021 0.000 2.348 323 S HA 0.117 4.589 4.470 0.003 0.000 0.219 323 S C 2.334 176.919 174.600 -0.026 0.000 1.033 323 S CA 0.946 59.137 58.200 -0.015 0.000 0.974 323 S CB -0.377 62.817 63.200 -0.010 0.000 0.868 323 S HN 0.749 nan 8.310 nan 0.000 0.459 324 A N 1.260 124.052 122.820 -0.047 0.000 1.897 324 A HA -0.033 4.289 4.320 0.003 0.000 0.215 324 A C 2.255 179.807 177.584 -0.054 0.000 1.181 324 A CA 1.953 53.958 52.037 -0.053 0.000 0.620 324 A CB -0.693 18.265 19.000 -0.071 0.000 0.821 324 A HN 0.604 nan 8.150 nan 0.000 0.443 325 T N -6.442 108.072 114.554 -0.066 0.000 2.958 325 T HA 0.424 4.776 4.350 0.003 0.000 0.256 325 T C 1.483 176.164 174.700 -0.031 0.000 0.983 325 T CA 1.087 63.153 62.100 -0.057 0.000 0.924 325 T CB 0.297 69.113 68.868 -0.088 0.000 1.136 325 T HN 1.684 nan 8.240 nan 0.000 0.506 326 G N 2.019 110.805 108.800 -0.023 0.000 2.189 326 G HA2 -0.247 3.715 3.960 0.003 0.000 0.267 326 G HA3 -0.247 3.715 3.960 0.003 0.000 0.267 326 G C 0.079 174.990 174.900 0.018 0.000 0.975 326 G CA 0.380 45.482 45.100 0.004 0.000 0.644 326 G HN 0.704 nan 8.290 nan 0.000 0.537 327 I N 1.330 121.906 120.570 0.010 0.000 2.471 327 I HA 0.342 4.513 4.170 0.003 0.000 0.286 327 I C 1.031 177.241 176.117 0.155 0.000 1.079 327 I CA -0.458 60.882 61.300 0.065 0.000 1.398 327 I CB 0.772 38.807 38.000 0.059 0.000 1.403 327 I HN -0.007 nan 8.210 nan 0.000 0.530 328 L N 8.200 129.520 121.223 0.162 0.000 2.379 328 L HA 0.461 4.803 4.340 0.003 0.000 0.269 328 L C -2.007 174.918 176.870 0.092 0.000 1.084 328 L CA -1.931 53.003 54.840 0.158 0.000 0.802 328 L CB 0.753 42.856 42.059 0.073 0.000 1.175 328 L HN 0.353 nan 8.230 nan 0.000 0.448 329 P HA 0.055 nan 4.420 nan 0.000 0.269 329 P C -1.412 175.717 177.300 -0.284 0.000 1.209 329 P CA -0.310 62.394 63.100 -0.661 0.000 0.776 329 P CB 0.435 31.796 31.700 -0.565 0.000 0.876 330 N N 1.599 120.148 118.700 -0.253 0.000 2.604 330 N HA 0.139 4.881 4.740 0.003 0.000 0.297 330 N C 0.821 176.293 175.510 -0.063 0.000 1.266 330 N CA -0.781 52.217 53.050 -0.087 0.000 0.961 330 N CB -0.408 38.136 38.487 0.093 0.000 1.166 330 N HN 0.150 nan 8.380 nan 0.000 0.601 331 L N -0.390 120.799 121.223 -0.057 0.000 2.131 331 L HA -0.041 4.301 4.340 0.003 0.000 0.210 331 L C 0.861 177.669 176.870 -0.105 0.000 1.092 331 L CA 1.836 56.603 54.840 -0.122 0.000 0.759 331 L CB -1.013 40.937 42.059 -0.182 0.000 0.903 331 L HN 0.550 nan 8.230 nan 0.000 0.435 332 D N -1.076 119.340 120.400 0.026 0.000 2.263 332 D HA -0.222 4.420 4.640 0.003 0.000 0.208 332 D C 1.908 178.254 176.300 0.076 0.000 0.971 332 D CA 1.003 55.047 54.000 0.072 0.000 0.867 332 D CB -0.116 40.793 40.800 0.182 0.000 0.929 332 D HN 0.385 nan 8.370 nan 0.000 0.492 333 F N 2.024 121.903 119.950 -0.120 0.000 2.074 333 F HA -0.045 4.484 4.527 0.004 0.000 0.293 333 F C -0.848 174.974 175.800 0.036 0.000 1.116 333 F CA 0.591 58.520 58.000 -0.118 0.000 1.212 333 F CB -1.166 37.614 39.000 -0.367 0.000 0.998 333 F HN -0.043 nan 8.300 nan 0.000 0.471 334 P HA -0.068 nan 4.420 nan 0.000 0.221 334 P C 1.452 178.601 177.300 -0.252 0.000 1.150 334 P CA 1.626 64.665 63.100 -0.101 0.000 0.800 334 P CB -0.316 31.312 31.700 -0.120 0.000 0.787 335 T N -0.312 114.053 114.554 -0.315 0.000 2.777 335 T HA -0.055 4.297 4.350 0.003 0.000 0.266 335 T C 2.121 176.489 174.700 -0.554 0.000 1.040 335 T CA 1.735 63.507 62.100 -0.547 0.000 1.141 335 T CB -1.099 67.333 68.868 -0.726 0.000 0.868 335 T HN 0.164 nan 8.240 nan 0.000 0.444 336 G N 2.751 111.376 108.800 -0.293 0.000 2.514 336 G HA2 -0.190 3.772 3.960 0.003 0.000 0.217 336 G HA3 -0.190 3.772 3.960 0.003 0.000 0.217 336 G C -0.438 174.420 174.900 -0.070 0.000 1.198 336 G CA 0.819 45.868 45.100 -0.085 0.000 0.780 336 G HN 0.424 nan 8.290 nan 0.000 0.565 337 P HA 0.024 nan 4.420 nan 0.000 0.219 337 P C 2.030 179.293 177.300 -0.061 0.000 1.150 337 P CA 1.761 64.750 63.100 -0.185 0.000 0.814 337 P CB -0.127 31.459 31.700 -0.189 0.000 0.787 338 A N -0.391 122.371 122.820 -0.096 0.000 1.877 338 A HA -0.222 4.100 4.320 0.003 0.000 0.216 338 A C 2.257 179.919 177.584 0.129 0.000 1.186 338 A CA 1.389 53.418 52.037 -0.014 0.000 0.620 338 A CB -1.888 17.073 19.000 -0.065 0.000 0.822 338 A HN 0.043 nan 8.150 nan 0.000 0.443 339 Y N -1.815 118.392 120.300 -0.156 0.000 2.224 339 Y HA -0.200 4.352 4.550 0.004 0.000 0.289 339 Y C 2.288 178.162 175.900 -0.043 0.000 1.146 339 Y CA 0.689 58.696 58.100 -0.156 0.000 1.182 339 Y CB -1.355 36.574 38.460 -0.886 0.000 0.983 339 Y HN 0.526 nan 8.280 nan 0.000 0.524 340 Y N 0.205 120.567 120.300 0.105 0.000 2.097 340 Y HA -0.250 4.302 4.550 0.004 0.000 0.282 340 Y C 2.294 178.209 175.900 0.024 0.000 1.152 340 Y CA 1.636 59.849 58.100 0.189 0.000 1.136 340 Y CB -0.698 37.742 38.460 -0.033 0.000 0.975 340 Y HN 0.010 nan 8.280 nan 0.000 0.498 341 L N -0.621 120.643 121.223 0.068 0.000 2.131 341 L HA -0.277 4.065 4.340 0.003 0.000 0.210 341 L C 2.405 179.171 176.870 -0.173 0.000 1.092 341 L CA 1.517 56.347 54.840 -0.017 0.000 0.759 341 L CB -0.496 41.609 42.059 0.077 0.000 0.903 341 L HN 0.320 nan 8.230 nan 0.000 0.435 342 M N -1.011 118.463 119.600 -0.211 0.000 2.446 342 M HA -0.046 4.435 4.480 0.003 0.000 0.263 342 M C 1.471 177.343 176.300 -0.712 0.000 1.066 342 M CA 1.365 56.401 55.300 -0.439 0.000 1.087 342 M CB -0.182 32.123 32.600 -0.491 0.000 1.406 342 M HN 0.473 nan 8.290 nan 0.000 0.459 343 G N -0.614 107.858 108.800 -0.547 0.000 2.192 343 G HA2 -0.179 3.783 3.960 0.003 0.000 0.193 343 G HA3 -0.179 3.783 3.960 0.003 0.000 0.193 343 G C -0.114 174.753 174.900 -0.056 0.000 0.999 343 G CA -0.794 44.021 45.100 -0.474 0.000 0.659 343 G HN 0.258 nan 8.290 nan 0.000 0.503 344 F N 2.014 122.103 119.950 0.231 0.000 2.450 344 F HA 0.424 4.953 4.527 0.003 0.000 0.339 344 F C 0.979 176.981 175.800 0.337 0.000 1.146 344 F CA -1.217 56.958 58.000 0.292 0.000 1.267 344 F CB 0.477 39.629 39.000 0.253 0.000 1.178 344 F HN -0.055 nan 8.300 nan 0.000 0.585 345 D N 2.057 122.726 120.400 0.448 0.000 2.350 345 D HA 0.128 4.770 4.640 0.003 0.000 0.249 345 D C 1.564 177.941 176.300 0.129 0.000 1.119 345 D CA 0.080 54.223 54.000 0.238 0.000 0.886 345 D CB 1.073 41.947 40.800 0.123 0.000 1.195 345 D HN 0.457 nan 8.370 nan 0.000 0.437 346 I N 2.371 122.799 120.570 -0.236 0.000 2.194 346 I HA -0.330 3.842 4.170 0.003 0.000 0.246 346 I C 2.371 178.059 176.117 -0.714 0.000 1.093 346 I CA 1.168 61.828 61.300 -1.066 0.000 1.355 346 I CB -0.115 37.408 38.000 -0.795 0.000 1.046 346 I HN 0.421 nan 8.210 nan 0.000 0.413 347 A N -0.639 122.023 122.820 -0.264 0.000 2.121 347 A HA -0.104 4.218 4.320 0.003 0.000 0.218 347 A C 2.269 179.800 177.584 -0.087 0.000 1.154 347 A CA 1.553 53.485 52.037 -0.176 0.000 0.679 347 A CB -0.370 18.528 19.000 -0.171 0.000 0.795 347 A HN 0.382 nan 8.150 nan 0.000 0.458 348 S N -0.730 115.005 115.700 0.058 0.000 2.556 348 S HA 0.162 4.634 4.470 0.003 0.000 0.216 348 S C 1.013 175.828 174.600 0.358 0.000 0.970 348 S CA -0.298 58.005 58.200 0.170 0.000 0.912 348 S CB -0.348 62.946 63.200 0.157 0.000 0.790 348 S HN 0.513 nan 8.310 nan 0.000 0.504 349 F N 2.653 122.705 119.950 0.171 0.000 2.126 349 F HA -0.093 4.435 4.527 0.003 0.000 0.299 349 F C 2.601 178.573 175.800 0.287 0.000 1.096 349 F CA 0.846 59.030 58.000 0.307 0.000 1.255 349 F CB -1.673 37.529 39.000 0.336 0.000 0.997 349 F HN 0.177 nan 8.300 nan 0.000 0.479 350 T N 0.122 114.929 114.554 0.421 0.000 2.851 350 T HA -0.043 4.309 4.350 0.003 0.000 0.262 350 T C -0.513 174.312 174.700 0.209 0.000 1.043 350 T CA 0.885 63.174 62.100 0.314 0.000 1.140 350 T CB -1.235 67.794 68.868 0.268 0.000 0.872 350 T HN 0.076 nan 8.240 nan 0.000 0.446 351 P HA 0.003 nan 4.420 nan 0.000 0.217 351 P C 1.289 178.616 177.300 0.045 0.000 1.148 351 P CA 0.908 64.073 63.100 0.108 0.000 0.828 351 P CB -0.169 31.593 31.700 0.102 0.000 0.783 352 I N -2.421 118.181 120.570 0.054 0.000 2.286 352 I HA -0.211 3.961 4.170 0.003 0.000 0.245 352 I C 2.196 178.347 176.117 0.057 0.000 1.104 352 I CA 0.880 62.139 61.300 -0.069 0.000 1.397 352 I CB -0.548 37.314 38.000 -0.230 0.000 1.072 352 I HN -0.109 nan 8.210 nan 0.000 0.417 353 F N 1.641 121.558 119.950 -0.056 0.000 2.091 353 F HA -0.237 4.292 4.527 0.003 0.000 0.299 353 F C 2.427 178.018 175.800 -0.347 0.000 1.103 353 F CA 1.516 59.312 58.000 -0.340 0.000 1.228 353 F CB -0.884 37.798 39.000 -0.530 0.000 0.984 353 F HN -0.163 nan 8.300 nan 0.000 0.477 354 V N 0.690 120.556 119.914 -0.079 0.000 2.282 354 V HA -0.413 3.709 4.120 0.003 0.000 0.249 354 V C 2.618 178.632 176.094 -0.133 0.000 1.057 354 V CA 2.404 64.586 62.300 -0.197 0.000 1.032 354 V CB -0.733 31.099 31.823 0.015 0.000 0.645 354 V HN 0.344 nan 8.190 nan 0.000 0.447 355 M N -0.304 119.264 119.600 -0.054 0.000 2.143 355 M HA -0.241 4.241 4.480 0.003 0.000 0.258 355 M C 2.411 178.720 176.300 0.015 0.000 1.071 355 M CA 2.425 57.717 55.300 -0.013 0.000 1.088 355 M CB -0.463 32.058 32.600 -0.132 0.000 1.360 355 M HN 0.450 nan 8.290 nan 0.000 0.404 356 S N -0.428 115.234 115.700 -0.064 0.000 2.371 356 S HA -0.075 4.397 4.470 0.003 0.000 0.221 356 S C 1.906 176.524 174.600 0.030 0.000 1.036 356 S CA 0.877 59.065 58.200 -0.020 0.000 0.965 356 S CB -0.075 63.106 63.200 -0.031 0.000 0.845 356 S HN 0.318 nan 8.310 nan 0.000 0.475 357 R N 1.015 121.398 120.500 -0.194 0.000 2.235 357 R HA 0.175 4.517 4.340 0.003 0.000 0.213 357 R C 1.798 177.678 176.300 -0.700 0.000 1.059 357 R CA 0.771 56.551 56.100 -0.532 0.000 0.997 357 R CB -1.239 28.467 30.300 -0.991 0.000 0.884 357 R HN 0.496 nan 8.270 nan 0.000 0.462 358 I N 0.824 121.160 120.570 -0.389 0.000 2.300 358 I HA -0.320 3.852 4.170 0.003 0.000 0.252 358 I C 1.665 177.898 176.117 0.192 0.000 1.119 358 I CA 2.240 63.573 61.300 0.056 0.000 1.384 358 I CB -0.598 37.520 38.000 0.198 0.000 1.062 358 I HN 0.483 nan 8.210 nan 0.000 0.426 359 T N -2.411 112.167 114.554 0.041 0.000 2.698 359 T HA -0.016 4.336 4.350 0.003 0.000 0.260 359 T C 2.126 176.826 174.700 0.001 0.000 1.044 359 T CA 0.907 62.947 62.100 -0.101 0.000 1.149 359 T CB -1.669 66.893 68.868 -0.511 0.000 0.864 359 T HN 0.363 nan 8.240 nan 0.000 0.419 360 G N 0.588 109.364 108.800 -0.040 0.000 2.491 360 G HA2 -0.205 3.757 3.960 0.003 0.000 0.218 360 G HA3 -0.205 3.757 3.960 0.003 0.000 0.218 360 G C 1.404 176.547 174.900 0.405 0.000 1.180 360 G CA 0.912 46.084 45.100 0.121 0.000 0.774 360 G HN 0.485 nan 8.290 nan 0.000 0.562 361 W N 1.641 123.059 121.300 0.198 0.000 2.302 361 W HA -0.166 4.496 4.660 0.003 0.000 0.320 361 W C 3.098 179.736 176.519 0.199 0.000 1.241 361 W CA 2.562 60.007 57.345 0.167 0.000 1.264 361 W CB -1.487 28.028 29.460 0.091 0.000 1.154 361 W HN 0.403 nan 8.180 nan 0.000 0.483 362 T N -2.561 112.283 114.554 0.484 0.000 2.985 362 T HA 0.207 4.559 4.350 0.003 0.000 0.266 362 T C 1.948 176.842 174.700 0.322 0.000 1.076 362 T CA 1.252 63.562 62.100 0.350 0.000 1.135 362 T CB -0.626 68.438 68.868 0.326 0.000 0.890 362 T HN 0.026 nan 8.240 nan 0.000 0.480 363 A N 1.772 124.843 122.820 0.418 0.000 1.902 363 A HA -0.160 4.162 4.320 0.003 0.000 0.217 363 A C 2.353 180.015 177.584 0.130 0.000 1.181 363 A CA 1.447 53.648 52.037 0.273 0.000 0.623 363 A CB -1.018 18.071 19.000 0.148 0.000 0.818 363 A HN 0.661 nan 8.150 nan 0.000 0.443 364 H N -0.685 118.501 119.070 0.193 0.000 2.363 364 H HA -0.008 4.550 4.556 0.003 0.000 0.301 364 H C 2.195 177.576 175.328 0.088 0.000 1.074 364 H CA 1.612 57.758 56.048 0.164 0.000 1.354 364 H CB -0.169 29.716 29.762 0.204 0.000 1.397 364 H HN 0.466 nan 8.280 nan 0.000 0.516 365 I N 0.766 121.454 120.570 0.196 0.000 2.118 365 I HA -0.347 3.825 4.170 0.003 0.000 0.241 365 I C 2.681 178.822 176.117 0.041 0.000 1.070 365 I CA 1.388 62.732 61.300 0.073 0.000 1.327 365 I CB -0.246 37.779 38.000 0.042 0.000 1.034 365 I HN 0.189 nan 8.210 nan 0.000 0.405 366 M N -0.355 119.271 119.600 0.043 0.000 2.117 366 M HA -0.249 4.233 4.480 0.003 0.000 0.262 366 M C 2.311 178.619 176.300 0.014 0.000 1.065 366 M CA 1.756 57.060 55.300 0.006 0.000 1.114 366 M CB -0.507 32.083 32.600 -0.017 0.000 1.361 366 M HN 0.224 nan 8.290 nan 0.000 0.408 367 E N 0.222 120.441 120.200 0.032 0.000 2.051 367 E HA -0.288 4.064 4.350 0.003 0.000 0.192 367 E C 2.020 178.646 176.600 0.043 0.000 0.991 367 E CA 1.547 57.966 56.400 0.033 0.000 0.799 367 E CB 0.033 29.751 29.700 0.030 0.000 0.748 367 E HN 0.329 nan 8.360 nan 0.000 0.449 368 Q N 0.512 120.342 119.800 0.051 0.000 2.061 368 Q HA -0.171 4.171 4.340 0.003 0.000 0.204 368 Q C 1.856 177.858 176.000 0.003 0.000 0.984 368 Q CA 2.208 58.026 55.803 0.024 0.000 0.846 368 Q CB -0.493 28.241 28.738 -0.005 0.000 0.902 368 Q HN 0.311 nan 8.270 nan 0.000 0.421 369 A N -0.529 122.289 122.820 -0.004 0.000 1.933 369 A HA -0.178 4.144 4.320 0.003 0.000 0.218 369 A C 2.277 179.857 177.584 -0.007 0.000 1.175 369 A CA 2.234 54.263 52.037 -0.012 0.000 0.628 369 A CB -1.213 17.776 19.000 -0.019 0.000 0.814 369 A HN 0.644 nan 8.150 nan 0.000 0.444 370 T N -3.886 110.668 114.554 -0.001 0.000 3.067 370 T HA 0.439 4.791 4.350 0.003 0.000 0.261 370 T C 0.671 175.375 174.700 0.006 0.000 1.110 370 T CA 1.008 63.107 62.100 -0.000 0.000 1.113 370 T CB -0.076 68.791 68.868 -0.003 0.000 0.917 370 T HN 0.829 nan 8.240 nan 0.000 0.499 371 A N 1.265 124.093 122.820 0.014 0.000 3.258 371 A HA 0.607 4.929 4.320 0.003 0.000 0.318 371 A C -0.283 177.312 177.584 0.019 0.000 0.990 371 A CA -0.790 51.259 52.037 0.020 0.000 0.885 371 A CB -0.298 18.722 19.000 0.032 0.000 1.090 371 A HN 0.384 nan 8.150 nan 0.000 0.479 372 N N 0.992 119.697 118.700 0.007 0.000 2.498 372 N HA 0.727 5.469 4.740 0.003 0.000 0.287 372 N C -0.376 175.134 175.510 -0.000 0.000 1.097 372 N CA 0.510 53.559 53.050 -0.001 0.000 0.973 372 N CB 1.294 39.773 38.487 -0.013 0.000 1.153 372 N HN 0.634 nan 8.380 nan 0.000 0.472 373 A N 2.288 125.105 122.820 -0.004 0.000 2.486 373 A HA 0.466 4.788 4.320 0.003 0.000 0.300 373 A C -1.243 176.330 177.584 -0.019 0.000 1.048 373 A CA -0.749 51.285 52.037 -0.005 0.000 0.696 373 A CB 0.819 19.824 19.000 0.009 0.000 1.278 373 A HN 0.714 nan 8.150 nan 0.000 0.405 374 L N 2.405 123.615 121.223 -0.022 0.000 2.559 374 L HA 0.240 4.582 4.340 0.003 0.000 0.274 374 L C -0.366 176.484 176.870 -0.033 0.000 1.205 374 L CA 0.726 55.545 54.840 -0.034 0.000 0.907 374 L CB -0.243 41.799 42.059 -0.028 0.000 1.153 374 L HN 0.486 nan 8.230 nan 0.000 0.490 375 I N 6.810 127.344 120.570 -0.060 0.000 2.291 375 I HA 0.349 4.520 4.170 0.003 0.000 0.292 375 I C 0.241 176.333 176.117 -0.041 0.000 1.064 375 I CA -0.138 61.130 61.300 -0.053 0.000 1.269 375 I CB 0.040 37.963 38.000 -0.129 0.000 1.418 375 I HN 0.519 nan 8.210 nan 0.000 0.485 376 R N 8.133 128.628 120.500 -0.008 0.000 2.985 376 R HA 0.377 4.718 4.340 0.003 0.000 0.259 376 R C -2.612 173.696 176.300 0.013 0.000 1.815 376 R CA -1.152 54.946 56.100 -0.005 0.000 1.278 376 R CB 0.906 31.200 30.300 -0.011 0.000 1.403 376 R HN 0.436 nan 8.270 nan 0.000 0.534 377 P HA 0.491 nan 4.420 nan 0.000 0.306 377 P C -0.390 176.925 177.300 0.025 0.000 1.309 377 P CA -0.615 62.504 63.100 0.032 0.000 0.759 377 P CB 1.312 33.040 31.700 0.047 0.000 1.314 378 L N -0.487 120.752 121.223 0.027 0.000 2.319 378 L HA 0.511 4.853 4.340 0.003 0.000 0.267 378 L C 0.312 177.201 176.870 0.032 0.000 1.011 378 L CA -0.758 54.098 54.840 0.026 0.000 0.818 378 L CB 1.924 43.997 42.059 0.023 0.000 1.316 378 L HN 0.526 nan 8.230 nan 0.000 0.432 379 S N 0.076 115.800 115.700 0.040 0.000 2.566 379 S HA 0.844 5.316 4.470 0.003 0.000 0.298 379 S C -0.510 174.129 174.600 0.065 0.000 1.083 379 S CA -0.827 57.404 58.200 0.051 0.000 0.978 379 S CB 2.049 65.287 63.200 0.063 0.000 1.073 379 S HN 0.704 nan 8.310 nan 0.000 0.491 380 A N 1.260 124.118 122.820 0.063 0.000 2.304 380 A HA 0.646 4.968 4.320 0.003 0.000 0.301 380 A C -1.095 176.564 177.584 0.125 0.000 1.132 380 A CA -0.553 51.533 52.037 0.081 0.000 0.819 380 A CB 0.231 19.259 19.000 0.046 0.000 1.094 380 A HN 0.892 nan 8.150 nan 0.000 0.492 381 Y N 1.267 121.567 120.300 0.001 0.000 2.360 381 Y HA 0.421 4.973 4.550 0.003 0.000 0.337 381 Y C 0.656 176.554 175.900 -0.004 0.000 1.039 381 Y CA -0.526 57.575 58.100 0.001 0.000 1.109 381 Y CB 1.752 40.214 38.460 0.005 0.000 1.201 381 Y HN 0.876 nan 8.280 nan 0.000 0.458 382 C N 2.934 121.895 119.300 -0.566 0.000 3.245 382 C HA 0.780 5.242 4.460 0.003 0.000 0.254 382 C C 0.720 175.360 174.990 -0.584 0.000 1.931 382 C CA 0.019 58.791 59.018 -0.409 0.000 1.726 382 C CB -0.989 26.622 27.740 -0.214 0.000 3.348 382 C HN 0.979 nan 8.230 nan 0.000 0.458 383 G N -0.351 107.720 108.800 -1.215 0.000 2.702 383 G HA2 0.444 4.406 3.960 0.003 0.000 0.254 383 G HA3 0.444 4.406 3.960 0.003 0.000 0.254 383 G C -0.687 174.103 174.900 -0.183 0.000 1.380 383 G CA -0.448 44.245 45.100 -0.679 0.000 1.042 383 G HN 0.589 nan 8.290 nan 0.000 0.557 384 H N 0.868 119.976 119.070 0.063 0.000 3.070 384 H HA 0.344 4.902 4.556 0.003 0.000 0.313 384 H C 1.134 176.607 175.328 0.241 0.000 0.997 384 H CA 0.770 56.898 56.048 0.133 0.000 1.438 384 H CB 0.231 30.051 29.762 0.098 0.000 1.455 384 H HN 0.706 nan 8.280 nan 0.000 0.575 385 E N 3.511 123.856 120.200 0.241 0.000 2.422 385 E HA -0.041 4.311 4.350 0.003 0.000 0.260 385 E C 0.490 177.175 176.600 0.141 0.000 1.108 385 E CA -0.443 56.063 56.400 0.177 0.000 0.943 385 E CB 0.275 30.038 29.700 0.105 0.000 0.961 385 E HN 0.748 nan 8.360 nan 0.000 0.443 386 Q N 0.243 120.084 119.800 0.069 0.000 2.304 386 Q HA 0.051 4.393 4.340 0.003 0.000 0.315 386 Q C 0.003 176.031 176.000 0.046 0.000 1.075 386 Q CA 0.926 56.751 55.803 0.037 0.000 0.988 386 Q CB 0.055 28.795 28.738 0.003 0.000 1.146 386 Q HN 0.647 nan 8.270 nan 0.000 0.383 387 R N 0.712 121.233 120.500 0.034 0.000 2.698 387 R HA 0.574 4.916 4.340 0.003 0.000 0.275 387 R C -1.406 174.898 176.300 0.007 0.000 1.001 387 R CA -1.028 55.088 56.100 0.026 0.000 0.896 387 R CB 0.997 31.316 30.300 0.031 0.000 1.218 387 R HN 0.278 nan 8.270 nan 0.000 0.462 388 V N 2.598 122.515 119.914 0.004 0.000 2.732 388 V HA 0.103 4.225 4.120 0.003 0.000 0.297 388 V C 0.253 176.342 176.094 -0.007 0.000 1.060 388 V CA -0.689 61.610 62.300 -0.001 0.000 1.038 388 V CB 1.251 33.074 31.823 0.000 0.000 1.003 388 V HN 0.538 nan 8.190 nan 0.000 0.481 389 L N 8.548 129.766 121.223 -0.009 0.000 2.534 389 L HA 0.273 4.615 4.340 0.003 0.000 0.271 389 L C -1.157 175.707 176.870 -0.010 0.000 1.178 389 L CA -0.577 54.256 54.840 -0.012 0.000 0.907 389 L CB -0.094 41.958 42.059 -0.011 0.000 1.164 389 L HN 0.611 nan 8.230 nan 0.000 0.482 390 P HA 0.000 nan 4.420 nan 0.000 0.216 390 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 390 P CB 0.000 31.693 31.700 -0.011 0.000 0.726