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 2ixa_1_A DATA FIRST_RESID 19 DATA SEQUENCE KKVRIAFIAV GLRGQTHVEN MARRDDVEIV AFADPDPYMV GRAQEILKKN DATA SEQUENCE GKKPAKVFGN GNDDYKNMLK DKNIDAVFVS SPWEWHHEHG VAAMKAGKIV DATA SEQUENCE GMEVSGAITL EECWDYVKVS EQTGVPLMAL ENVCYRRDVM AILNMVRKGM DATA SEQUENCE FGELVHGTGG YQHDLRPVLF NSGINGKNGD GVEFGEKAFS EAKWRTNHYK DATA SEQUENCE NRNGELYPTH GVGPLHTMMD INRGNRLLRL SSFASKARGL HKYIVDKGGE DATA SEQUENCE SHPNAKVEWK QGDIVTTQIQ CHNGETIVLT HDTSLQRPYN LGFKVQGTEG DATA SEQUENCE LWEDFGWGEA AQGFIYFEKI MNHSHRWDSS EKWIKEYDHP MWKKHEQKAV DATA SEQUENCE GAGHGGMDYF LDNTFVECIK RNEAFPLDVY DLATWYSITP LSEKSIAENG DATA SEQUENCE AVQEIPDFTN GKWKNAKNTF AINDDY 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 19 K HA 0.000 nan 4.320 nan 0.000 0.191 19 K C 0.000 176.580 176.600 -0.034 0.000 0.988 19 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 19 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 20 K N 1.640 122.025 120.400 -0.026 0.000 2.098 20 K HA 0.380 4.702 4.320 0.003 0.000 0.258 20 K C -0.475 176.109 176.600 -0.027 0.000 0.973 20 K CA -0.621 55.653 56.287 -0.022 0.000 0.898 20 K CB 1.857 34.353 32.500 -0.007 0.000 1.057 20 K HN -0.112 nan 8.250 nan 0.000 0.447 21 V N 3.795 123.692 119.914 -0.028 0.000 2.461 21 V HA 0.245 4.367 4.120 0.003 0.000 0.275 21 V C 0.111 176.199 176.094 -0.010 0.000 1.047 21 V CA -0.736 61.541 62.300 -0.038 0.000 0.955 21 V CB 0.764 32.550 31.823 -0.062 0.000 0.988 21 V HN 0.706 nan 8.190 nan 0.000 0.471 22 R N 5.824 126.313 120.500 -0.018 0.000 2.198 22 R HA 0.592 4.933 4.340 0.003 0.000 0.339 22 R C -0.864 175.432 176.300 -0.006 0.000 1.020 22 R CA -0.228 55.872 56.100 0.000 0.000 0.864 22 R CB 1.063 31.360 30.300 -0.005 0.000 1.105 22 R HN 0.590 nan 8.270 nan 0.000 0.463 23 I N 1.594 122.175 120.570 0.019 0.000 2.509 23 I HA 0.508 4.680 4.170 0.003 0.000 0.293 23 I C 0.063 176.151 176.117 -0.048 0.000 1.020 23 I CA -0.797 60.487 61.300 -0.026 0.000 1.088 23 I CB 2.108 40.123 38.000 0.024 0.000 1.267 23 I HN 0.575 nan 8.210 nan 0.000 0.430 24 A N 5.584 128.328 122.820 -0.128 0.000 2.347 24 A HA 0.915 5.237 4.320 0.003 0.000 0.301 24 A C -1.413 176.027 177.584 -0.240 0.000 1.163 24 A CA -0.408 51.618 52.037 -0.017 0.000 0.860 24 A CB 1.091 20.123 19.000 0.054 0.000 1.367 24 A HN 0.518 nan 8.150 nan 0.000 0.461 25 F N -0.313 119.800 119.950 0.271 0.000 2.539 25 F HA 0.486 5.015 4.527 0.003 0.000 0.318 25 F C -0.278 175.594 175.800 0.120 0.000 1.135 25 F CA -0.156 57.982 58.000 0.230 0.000 0.915 25 F CB 1.939 41.101 39.000 0.270 0.000 1.176 25 F HN 0.274 nan 8.300 nan 0.000 0.440 26 I N 3.923 124.571 120.570 0.129 0.000 2.307 26 I HA 0.602 4.774 4.170 0.003 0.000 0.289 26 I C -0.120 175.917 176.117 -0.133 0.000 1.021 26 I CA -0.542 60.712 61.300 -0.077 0.000 1.224 26 I CB 0.766 38.586 38.000 -0.299 0.000 1.376 26 I HN 0.844 nan 8.210 nan 0.000 0.470 27 A N 4.690 127.447 122.820 -0.104 0.000 2.432 27 A HA -0.031 4.290 4.320 0.003 0.000 0.685 27 A C -0.164 177.391 177.584 -0.048 0.000 0.141 27 A CA 0.015 51.991 52.037 -0.101 0.000 0.039 27 A CB -1.258 17.657 19.000 -0.142 0.000 3.967 27 A HN 1.144 nan 8.150 nan 0.000 0.547 28 V N 1.782 121.628 119.914 -0.113 0.000 2.804 28 V HA 0.683 4.805 4.120 0.003 0.000 0.360 28 V C 1.071 177.059 176.094 -0.177 0.000 1.282 28 V CA 0.516 62.671 62.300 -0.242 0.000 1.274 28 V CB -0.097 31.402 31.823 -0.539 0.000 1.415 28 V HN 2.146 nan 8.190 nan 0.000 0.610 29 G N 0.354 109.107 108.800 -0.078 0.000 2.479 29 G HA2 0.299 4.261 3.960 0.003 0.000 0.275 29 G HA3 0.299 4.261 3.960 0.003 0.000 0.275 29 G C 0.760 175.642 174.900 -0.030 0.000 1.421 29 G CA -0.328 44.757 45.100 -0.025 0.000 1.059 29 G HN 0.379 nan 8.290 nan 0.000 0.535 30 L N -1.025 120.206 121.223 0.013 0.000 2.083 30 L HA -0.075 4.266 4.340 0.003 0.000 0.209 30 L C 2.972 179.841 176.870 -0.001 0.000 1.083 30 L CA 1.365 56.217 54.840 0.019 0.000 0.752 30 L CB -0.332 41.757 42.059 0.051 0.000 0.899 30 L HN 0.411 nan 8.230 nan 0.000 0.433 31 R N 0.657 121.179 120.500 0.037 0.000 2.075 31 R HA -0.020 4.322 4.340 0.003 0.000 0.226 31 R C 2.180 178.466 176.300 -0.024 0.000 1.114 31 R CA 1.401 57.516 56.100 0.025 0.000 0.972 31 R CB -1.091 29.295 30.300 0.143 0.000 0.869 31 R HN 0.219 nan 8.270 nan 0.000 0.437 32 G N 0.205 109.024 108.800 0.033 0.000 2.469 32 G HA2 -0.315 3.647 3.960 0.003 0.000 0.220 32 G HA3 -0.315 3.647 3.960 0.003 0.000 0.220 32 G C 1.305 176.077 174.900 -0.213 0.000 1.136 32 G CA 0.777 45.883 45.100 0.009 0.000 0.759 32 G HN 0.435 nan 8.290 nan 0.000 0.562 33 Q N -0.397 119.262 119.800 -0.235 0.000 2.124 33 Q HA -0.089 4.253 4.340 0.003 0.000 0.202 33 Q C 2.868 178.727 176.000 -0.236 0.000 0.977 33 Q CA 1.733 57.366 55.803 -0.283 0.000 0.850 33 Q CB -0.227 28.392 28.738 -0.198 0.000 0.901 33 Q HN 0.443 nan 8.270 nan 0.000 0.429 34 T N -0.067 114.360 114.554 -0.213 0.000 2.746 34 T HA -0.165 4.187 4.350 0.003 0.000 0.267 34 T C 1.417 175.944 174.700 -0.290 0.000 1.039 34 T CA 1.241 63.203 62.100 -0.230 0.000 1.142 34 T CB -0.265 68.439 68.868 -0.273 0.000 0.866 34 T HN 0.379 nan 8.240 nan 0.000 0.444 35 H N 0.314 119.240 119.070 -0.240 0.000 2.387 35 H HA 0.038 4.596 4.556 0.003 0.000 0.299 35 H C 2.485 177.639 175.328 -0.291 0.000 1.090 35 H CA 0.847 56.661 56.048 -0.390 0.000 1.332 35 H CB -0.655 28.677 29.762 -0.717 0.000 1.386 35 H HN 0.207 nan 8.280 nan 0.000 0.516 36 V N 1.083 120.773 119.914 -0.373 0.000 2.295 36 V HA -0.235 3.887 4.120 0.003 0.000 0.246 36 V C 2.568 178.591 176.094 -0.118 0.000 1.049 36 V CA 2.122 64.141 62.300 -0.468 0.000 1.024 36 V CB -0.389 31.035 31.823 -0.665 0.000 0.648 36 V HN 0.321 nan 8.190 nan 0.000 0.447 37 E N 0.715 120.855 120.200 -0.099 0.000 2.110 37 E HA -0.209 4.143 4.350 0.003 0.000 0.193 37 E C 1.980 178.618 176.600 0.062 0.000 0.988 37 E CA 1.600 57.997 56.400 -0.005 0.000 0.804 37 E CB -0.258 29.457 29.700 0.026 0.000 0.745 37 E HN 0.572 nan 8.360 nan 0.000 0.458 38 N N -0.356 118.376 118.700 0.053 0.000 2.084 38 N HA -0.123 4.619 4.740 0.003 0.000 0.190 38 N C 1.538 177.126 175.510 0.129 0.000 1.030 38 N CA 1.455 54.563 53.050 0.097 0.000 0.849 38 N CB -0.210 38.310 38.487 0.056 0.000 1.012 38 N HN 0.263 nan 8.380 nan 0.000 0.423 39 M N 0.640 120.336 119.600 0.160 0.000 2.175 39 M HA 0.082 4.564 4.480 0.003 0.000 0.264 39 M C 2.119 178.521 176.300 0.170 0.000 1.063 39 M CA 0.646 56.079 55.300 0.222 0.000 1.119 39 M CB -1.392 31.442 32.600 0.390 0.000 1.377 39 M HN 0.079 nan 8.290 nan 0.000 0.415 40 A N 0.025 122.928 122.820 0.138 0.000 2.024 40 A HA -0.154 4.168 4.320 0.003 0.000 0.220 40 A C 2.327 179.956 177.584 0.075 0.000 1.164 40 A CA 1.455 53.552 52.037 0.099 0.000 0.643 40 A CB -0.601 18.439 19.000 0.066 0.000 0.806 40 A HN 0.483 nan 8.150 nan 0.000 0.451 41 R N -0.704 119.845 120.500 0.081 0.000 2.276 41 R HA 0.071 4.413 4.340 0.003 0.000 0.196 41 R C -0.009 176.333 176.300 0.071 0.000 0.961 41 R CA 0.120 56.260 56.100 0.067 0.000 1.024 41 R CB 0.128 30.474 30.300 0.076 0.000 0.940 41 R HN 0.481 nan 8.270 nan 0.000 0.480 42 R N 1.135 121.687 120.500 0.087 0.000 2.368 42 R HA 0.082 4.424 4.340 0.003 0.000 0.302 42 R C -0.320 176.016 176.300 0.060 0.000 1.002 42 R CA -0.398 55.748 56.100 0.078 0.000 0.929 42 R CB 0.806 31.160 30.300 0.088 0.000 1.073 42 R HN 0.043 nan 8.270 nan 0.000 0.464 43 D N 0.033 120.459 120.400 0.042 0.000 2.342 43 D HA -0.076 4.566 4.640 0.003 0.000 0.221 43 D C 0.162 176.476 176.300 0.024 0.000 1.101 43 D CA -0.112 53.907 54.000 0.032 0.000 0.837 43 D CB 0.169 40.982 40.800 0.023 0.000 0.938 43 D HN 0.553 nan 8.370 nan 0.000 0.508 44 D N 0.032 120.447 120.400 0.025 0.000 2.388 44 D HA 0.061 4.703 4.640 0.003 0.000 0.221 44 D C -0.174 176.137 176.300 0.018 0.000 1.133 44 D CA -0.541 53.466 54.000 0.011 0.000 0.831 44 D CB 0.131 40.928 40.800 -0.005 0.000 0.962 44 D HN 0.045 nan 8.370 nan 0.000 0.502 45 V N 0.056 119.995 119.914 0.041 0.000 2.808 45 V HA 0.335 4.457 4.120 0.003 0.000 0.308 45 V C -0.686 175.448 176.094 0.067 0.000 1.099 45 V CA -0.949 61.388 62.300 0.062 0.000 0.920 45 V CB 2.589 34.477 31.823 0.109 0.000 1.014 45 V HN 0.061 nan 8.190 nan 0.000 0.425 46 E N 3.715 123.952 120.200 0.061 0.000 2.165 46 E HA 0.514 4.866 4.350 0.003 0.000 0.266 46 E C -1.191 175.462 176.600 0.087 0.000 0.889 46 E CA -0.660 55.776 56.400 0.060 0.000 0.756 46 E CB 1.607 31.326 29.700 0.032 0.000 1.131 46 E HN 0.635 nan 8.360 nan 0.000 0.411 47 I N 6.032 126.669 120.570 0.112 0.000 2.308 47 I HA 0.004 4.176 4.170 0.003 0.000 0.293 47 I C 1.525 177.665 176.117 0.038 0.000 1.078 47 I CA -0.228 61.170 61.300 0.163 0.000 1.292 47 I CB 0.906 39.053 38.000 0.245 0.000 1.423 47 I HN 0.496 nan 8.210 nan 0.000 0.493 48 V N 4.196 124.133 119.914 0.038 0.000 2.426 48 V HA 0.409 4.530 4.120 0.003 0.000 0.242 48 V C 0.817 176.878 176.094 -0.055 0.000 1.036 48 V CA 0.862 63.160 62.300 -0.003 0.000 1.044 48 V CB -0.100 31.738 31.823 0.026 0.000 0.688 48 V HN 0.690 nan 8.190 nan 0.000 0.462 49 A N -1.072 121.731 122.820 -0.029 0.000 2.606 49 A HA 0.790 5.112 4.320 0.003 0.000 0.293 49 A C -1.346 176.302 177.584 0.108 0.000 1.082 49 A CA -0.634 51.398 52.037 -0.008 0.000 0.685 49 A CB 1.159 20.296 19.000 0.227 0.000 1.284 49 A HN 0.386 nan 8.150 nan 0.000 0.408 50 F N 0.260 120.381 119.950 0.285 0.000 2.546 50 F HA 0.696 5.224 4.527 0.003 0.000 0.320 50 F C 0.594 176.558 175.800 0.273 0.000 1.076 50 F CA -0.823 57.328 58.000 0.252 0.000 0.928 50 F CB 2.582 41.664 39.000 0.138 0.000 1.189 50 F HN 0.753 nan 8.300 nan 0.000 0.465 51 A N 2.523 125.584 122.820 0.401 0.000 2.340 51 A HA 0.599 4.921 4.320 0.003 0.000 0.297 51 A C -1.581 176.096 177.584 0.155 0.000 1.195 51 A CA -0.366 51.842 52.037 0.286 0.000 0.769 51 A CB 0.922 20.045 19.000 0.205 0.000 1.163 51 A HN 0.696 nan 8.150 nan 0.000 0.472 52 D N 3.795 124.278 120.400 0.138 0.000 2.804 52 D HA 0.259 4.901 4.640 0.003 0.000 0.209 52 D C -2.549 173.788 176.300 0.060 0.000 1.314 52 D CA -0.781 53.248 54.000 0.048 0.000 0.894 52 D CB 2.498 43.306 40.800 0.014 0.000 1.615 52 D HN 0.206 nan 8.370 nan 0.000 0.571 53 P HA 0.073 nan 4.420 nan 0.000 0.245 53 P C -0.021 177.313 177.300 0.056 0.000 1.212 53 P CA 0.219 63.345 63.100 0.044 0.000 0.774 53 P CB 0.510 32.219 31.700 0.016 0.000 0.999 54 D N 0.893 121.329 120.400 0.061 0.000 2.412 54 D HA 0.166 4.808 4.640 0.003 0.000 0.224 54 D C -1.718 174.643 176.300 0.102 0.000 1.093 54 D CA -2.245 51.813 54.000 0.097 0.000 0.850 54 D CB 1.883 42.757 40.800 0.123 0.000 1.046 54 D HN -0.092 nan 8.370 nan 0.000 0.507 55 P HA -0.144 nan 4.420 nan 0.000 0.216 55 P C 1.275 178.640 177.300 0.108 0.000 1.150 55 P CA 0.810 63.967 63.100 0.095 0.000 0.837 55 P CB 0.006 31.761 31.700 0.092 0.000 0.786 56 Y N -0.301 120.027 120.300 0.047 0.000 2.181 56 Y HA -0.208 4.343 4.550 0.003 0.000 0.288 56 Y C 2.162 178.090 175.900 0.046 0.000 1.146 56 Y CA 1.645 59.772 58.100 0.046 0.000 1.164 56 Y CB -0.585 37.910 38.460 0.060 0.000 0.982 56 Y HN -0.219 nan 8.280 nan 0.000 0.515 57 M N -0.650 118.941 119.600 -0.015 0.000 2.086 57 M HA -0.190 4.292 4.480 0.003 0.000 0.261 57 M C 2.194 178.371 176.300 -0.206 0.000 1.067 57 M CA 1.256 56.479 55.300 -0.128 0.000 1.116 57 M CB -1.333 31.272 32.600 0.008 0.000 1.348 57 M HN 0.247 nan 8.290 nan 0.000 0.407 58 V N 0.600 120.446 119.914 -0.114 0.000 2.380 58 V HA -0.235 3.887 4.120 0.003 0.000 0.251 58 V C 2.646 178.687 176.094 -0.089 0.000 1.063 58 V CA 2.138 64.384 62.300 -0.090 0.000 1.055 58 V CB -1.751 30.100 31.823 0.045 0.000 0.657 58 V HN 0.606 nan 8.190 nan 0.000 0.455 59 G N 0.760 109.492 108.800 -0.112 0.000 2.422 59 G HA2 -0.244 3.718 3.960 0.003 0.000 0.218 59 G HA3 -0.244 3.718 3.960 0.003 0.000 0.218 59 G C 1.613 176.422 174.900 -0.152 0.000 1.146 59 G CA 0.897 45.935 45.100 -0.104 0.000 0.769 59 G HN 0.615 nan 8.290 nan 0.000 0.547 60 R N 0.446 120.784 120.500 -0.270 0.000 2.153 60 R HA 0.378 4.720 4.340 0.003 0.000 0.218 60 R C 2.751 178.935 176.300 -0.194 0.000 1.072 60 R CA 0.902 56.859 56.100 -0.238 0.000 0.990 60 R CB -0.428 29.686 30.300 -0.311 0.000 0.889 60 R HN 0.227 nan 8.270 nan 0.000 0.452 61 A N 1.902 124.567 122.820 -0.258 0.000 1.902 61 A HA -0.153 4.169 4.320 0.003 0.000 0.217 61 A C 2.113 179.660 177.584 -0.061 0.000 1.181 61 A CA 1.079 52.913 52.037 -0.338 0.000 0.623 61 A CB -0.280 18.226 19.000 -0.822 0.000 0.818 61 A HN 0.221 nan 8.150 nan 0.000 0.443 62 Q N -0.827 119.013 119.800 0.068 0.000 2.167 62 Q HA -0.176 4.166 4.340 0.003 0.000 0.202 62 Q C 1.852 177.883 176.000 0.052 0.000 0.970 62 Q CA 1.597 57.494 55.803 0.157 0.000 0.855 62 Q CB -0.208 28.606 28.738 0.127 0.000 0.911 62 Q HN 0.758 nan 8.270 nan 0.000 0.438 63 E N 0.772 120.967 120.200 -0.009 0.000 2.152 63 E HA -0.043 4.309 4.350 0.003 0.000 0.192 63 E C 1.820 178.405 176.600 -0.025 0.000 0.983 63 E CA 0.457 56.843 56.400 -0.023 0.000 0.818 63 E CB -0.102 29.570 29.700 -0.048 0.000 0.758 63 E HN 0.304 nan 8.360 nan 0.000 0.467 64 I N -0.161 120.387 120.570 -0.037 0.000 2.286 64 I HA -0.244 3.928 4.170 0.003 0.000 0.248 64 I C 1.588 177.703 176.117 -0.004 0.000 1.115 64 I CA 0.353 61.629 61.300 -0.039 0.000 1.392 64 I CB -0.104 37.851 38.000 -0.074 0.000 1.065 64 I HN 0.184 nan 8.210 nan 0.000 0.418 65 L N 0.716 121.960 121.223 0.035 0.000 2.005 65 L HA -0.204 4.138 4.340 0.003 0.000 0.207 65 L C 2.445 179.329 176.870 0.023 0.000 1.072 65 L CA 1.774 56.644 54.840 0.051 0.000 0.744 65 L CB -1.107 41.004 42.059 0.086 0.000 0.895 65 L HN 0.169 nan 8.230 nan 0.000 0.433 66 K N -0.109 120.300 120.400 0.016 0.000 2.103 66 K HA -0.254 4.068 4.320 0.003 0.000 0.207 66 K C 2.230 178.828 176.600 -0.004 0.000 1.048 66 K CA 1.597 57.887 56.287 0.005 0.000 0.930 66 K CB -0.024 32.477 32.500 0.002 0.000 0.716 66 K HN 0.147 nan 8.250 nan 0.000 0.444 67 K N 0.326 120.719 120.400 -0.011 0.000 2.147 67 K HA -0.107 4.215 4.320 0.003 0.000 0.205 67 K C 1.270 177.858 176.600 -0.020 0.000 1.049 67 K CA 1.408 57.682 56.287 -0.022 0.000 0.936 67 K CB 0.077 32.556 32.500 -0.036 0.000 0.722 67 K HN 0.168 nan 8.250 nan 0.000 0.446 68 N N -0.379 118.315 118.700 -0.010 0.000 2.336 68 N HA 0.024 4.766 4.740 0.003 0.000 0.189 68 N C 0.342 175.854 175.510 0.004 0.000 1.113 68 N CA 0.923 53.971 53.050 -0.004 0.000 0.858 68 N CB 1.112 39.602 38.487 0.007 0.000 0.970 68 N HN 0.435 nan 8.380 nan 0.000 0.471 69 G N 1.310 110.111 108.800 0.003 0.000 2.160 69 G HA2 -0.243 3.718 3.960 0.003 0.000 0.251 69 G HA3 -0.243 3.718 3.960 0.003 0.000 0.251 69 G C -0.079 174.826 174.900 0.009 0.000 1.008 69 G CA 0.185 45.288 45.100 0.004 0.000 0.724 69 G HN 0.147 nan 8.290 nan 0.000 0.514 70 K N 0.403 120.812 120.400 0.015 0.000 2.123 70 K HA 0.440 4.761 4.320 0.003 0.000 0.259 70 K C 0.739 177.346 176.600 0.010 0.000 0.960 70 K CA -0.713 55.585 56.287 0.018 0.000 0.872 70 K CB 1.634 34.154 32.500 0.033 0.000 1.079 70 K HN 0.565 nan 8.250 nan 0.000 0.440 71 K N 1.094 121.496 120.400 0.002 0.000 2.219 71 K HA 0.258 4.580 4.320 0.003 0.000 0.258 71 K C -2.275 174.311 176.600 -0.023 0.000 1.008 71 K CA -1.306 54.975 56.287 -0.009 0.000 0.928 71 K CB -0.605 31.888 32.500 -0.013 0.000 0.983 71 K HN 0.182 nan 8.250 nan 0.000 0.484 72 P HA 0.003 nan 4.420 nan 0.000 0.269 72 P C -1.017 176.210 177.300 -0.122 0.000 1.217 72 P CA -0.338 62.731 63.100 -0.051 0.000 0.783 72 P CB 0.579 32.261 31.700 -0.030 0.000 0.898 73 A N 1.415 124.088 122.820 -0.244 0.000 2.295 73 A HA 0.375 4.697 4.320 0.003 0.000 0.318 73 A C 0.067 177.514 177.584 -0.229 0.000 1.134 73 A CA -0.745 51.065 52.037 -0.379 0.000 0.827 73 A CB 0.375 18.753 19.000 -1.037 0.000 1.136 73 A HN 0.481 nan 8.150 nan 0.000 0.493 74 K N 1.189 121.502 120.400 -0.145 0.000 2.416 74 K HA 0.356 4.678 4.320 0.003 0.000 0.283 74 K C -0.915 175.642 176.600 -0.071 0.000 1.037 74 K CA -0.019 56.203 56.287 -0.108 0.000 0.995 74 K CB 0.291 32.759 32.500 -0.053 0.000 0.938 74 K HN 0.427 nan 8.250 nan 0.000 0.475 75 V N 5.896 125.733 119.914 -0.129 0.000 2.407 75 V HA 0.273 4.395 4.120 0.003 0.000 0.278 75 V C -0.518 175.466 176.094 -0.184 0.000 1.037 75 V CA -0.552 61.745 62.300 -0.005 0.000 0.900 75 V CB 0.763 32.606 31.823 0.034 0.000 0.983 75 V HN 0.572 nan 8.190 nan 0.000 0.459 76 F N 3.085 123.092 119.950 0.095 0.000 2.363 76 F HA 0.538 5.067 4.527 0.003 0.000 0.366 76 F C 1.130 176.977 175.800 0.078 0.000 1.083 76 F CA -0.439 57.607 58.000 0.076 0.000 1.176 76 F CB 1.395 40.445 39.000 0.082 0.000 1.432 76 F HN 0.597 nan 8.300 nan 0.000 0.482 77 G N 1.028 109.918 108.800 0.149 0.000 3.453 77 G HA2 -0.058 3.904 3.960 0.003 0.000 0.263 77 G HA3 -0.058 3.904 3.960 0.003 0.000 0.263 77 G C 0.278 175.234 174.900 0.093 0.000 1.060 77 G CA -0.329 44.840 45.100 0.115 0.000 0.793 77 G HN 0.506 nan 8.290 nan 0.000 0.532 78 N N 1.312 120.074 118.700 0.103 0.000 2.807 78 N HA 0.402 5.144 4.740 0.003 0.000 0.259 78 N C 0.896 176.456 175.510 0.083 0.000 1.149 78 N CA 0.560 53.658 53.050 0.081 0.000 1.042 78 N CB -0.131 38.400 38.487 0.073 0.000 1.367 78 N HN 0.311 nan 8.380 nan 0.000 0.516 79 G N 2.685 111.530 108.800 0.074 0.000 2.760 79 G HA2 -0.285 3.677 3.960 0.003 0.000 0.246 79 G HA3 -0.285 3.677 3.960 0.003 0.000 0.246 79 G C 0.433 175.373 174.900 0.067 0.000 1.359 79 G CA -0.516 44.626 45.100 0.071 0.000 0.861 79 G HN 0.571 nan 8.290 nan 0.000 0.541 80 N N 0.310 119.049 118.700 0.065 0.000 2.396 80 N HA -0.007 4.735 4.740 0.003 0.000 0.180 80 N C 1.154 176.765 175.510 0.168 0.000 1.028 80 N CA 1.467 54.515 53.050 -0.004 0.000 0.893 80 N CB -0.023 38.461 38.487 -0.004 0.000 0.967 80 N HN 0.527 nan 8.380 nan 0.000 0.440 81 D N 0.005 120.495 120.400 0.149 0.000 2.328 81 D HA -0.011 4.631 4.640 0.003 0.000 0.221 81 D C 0.664 176.830 176.300 -0.224 0.000 1.072 81 D CA 0.151 54.142 54.000 -0.013 0.000 0.850 81 D CB 0.042 40.843 40.800 0.003 0.000 0.922 81 D HN 0.077 nan 8.370 nan 0.000 0.516 82 D N -0.311 120.087 120.400 -0.003 0.000 2.348 82 D HA -0.135 4.507 4.640 0.003 0.000 0.216 82 D C 1.786 178.068 176.300 -0.031 0.000 0.970 82 D CA 0.444 54.469 54.000 0.043 0.000 0.889 82 D CB -0.019 40.899 40.800 0.197 0.000 0.912 82 D HN 0.403 nan 8.370 nan 0.000 0.524 83 Y N 0.132 120.447 120.300 0.024 0.000 2.274 83 Y HA -0.041 4.511 4.550 0.003 0.000 0.290 83 Y C 1.793 177.641 175.900 -0.086 0.000 1.145 83 Y CA 0.897 58.972 58.100 -0.041 0.000 1.203 83 Y CB -0.539 37.971 38.460 0.083 0.000 0.984 83 Y HN -0.185 nan 8.280 nan 0.000 0.533 84 K N 0.532 120.510 120.400 -0.703 0.000 2.152 84 K HA -0.144 4.178 4.320 0.003 0.000 0.206 84 K C 1.480 177.938 176.600 -0.237 0.000 1.048 84 K CA 1.455 57.486 56.287 -0.427 0.000 0.933 84 K CB -0.243 31.978 32.500 -0.465 0.000 0.721 84 K HN 0.461 nan 8.250 nan 0.000 0.447 85 N N 0.852 119.399 118.700 -0.254 0.000 2.300 85 N HA -0.088 4.654 4.740 0.003 0.000 0.179 85 N C 1.708 176.935 175.510 -0.472 0.000 1.016 85 N CA 0.784 53.714 53.050 -0.200 0.000 0.876 85 N CB -0.060 38.441 38.487 0.024 0.000 0.979 85 N HN 0.196 nan 8.380 nan 0.000 0.432 86 M N 0.658 119.683 119.600 -0.959 0.000 2.229 86 M HA -0.012 4.470 4.480 0.003 0.000 0.264 86 M C 1.445 177.519 176.300 -0.376 0.000 1.063 86 M CA 1.121 55.767 55.300 -1.090 0.000 1.114 86 M CB 0.086 32.084 32.600 -1.005 0.000 1.387 86 M HN 0.013 nan 8.290 nan 0.000 0.420 87 L N -0.191 120.900 121.223 -0.220 0.000 2.465 87 L HA -0.125 4.217 4.340 0.003 0.000 0.224 87 L C 1.894 178.723 176.870 -0.068 0.000 1.145 87 L CA 0.706 55.494 54.840 -0.086 0.000 0.834 87 L CB -0.350 41.704 42.059 -0.009 0.000 0.944 87 L HN 0.222 nan 8.230 nan 0.000 0.451 88 K N -0.421 119.928 120.400 -0.085 0.000 2.365 88 K HA -0.091 4.231 4.320 0.003 0.000 0.199 88 K C 0.514 177.101 176.600 -0.022 0.000 1.045 88 K CA 0.238 56.500 56.287 -0.041 0.000 0.962 88 K CB -0.064 32.419 32.500 -0.029 0.000 0.759 88 K HN 0.052 nan 8.250 nan 0.000 0.469 89 D N 1.336 121.719 120.400 -0.029 0.000 2.349 89 D HA -0.023 4.618 4.640 0.003 0.000 0.266 89 D C 0.312 176.609 176.300 -0.006 0.000 1.293 89 D CA 0.428 54.429 54.000 0.002 0.000 0.926 89 D CB 0.690 41.501 40.800 0.019 0.000 1.090 89 D HN -0.016 nan 8.370 nan 0.000 0.502 90 K N 2.739 123.138 120.400 -0.001 0.000 2.283 90 K HA -0.062 4.260 4.320 0.003 0.000 0.202 90 K C 1.306 177.902 176.600 -0.008 0.000 1.048 90 K CA 0.366 56.650 56.287 -0.006 0.000 0.948 90 K CB 0.200 32.697 32.500 -0.004 0.000 0.742 90 K HN 0.423 nan 8.250 nan 0.000 0.458 91 N N 1.125 119.825 118.700 -0.001 0.000 2.289 91 N HA -0.083 4.659 4.740 0.003 0.000 0.184 91 N C 0.645 176.150 175.510 -0.009 0.000 1.016 91 N CA 0.715 53.763 53.050 -0.003 0.000 0.872 91 N CB -0.003 38.488 38.487 0.007 0.000 0.973 91 N HN 0.183 nan 8.380 nan 0.000 0.433 92 I N 2.105 122.669 120.570 -0.010 0.000 2.587 92 I HA -0.076 4.096 4.170 0.003 0.000 0.284 92 I C 0.889 176.986 176.117 -0.032 0.000 1.134 92 I CA -0.036 61.252 61.300 -0.019 0.000 1.410 92 I CB 0.641 38.629 38.000 -0.020 0.000 1.392 92 I HN -0.109 nan 8.210 nan 0.000 0.545 93 D N 4.951 125.325 120.400 -0.043 0.000 2.202 93 D HA 0.166 4.808 4.640 0.003 0.000 0.214 93 D C 0.545 176.801 176.300 -0.074 0.000 0.967 93 D CA 0.830 54.792 54.000 -0.062 0.000 0.871 93 D CB 0.337 41.091 40.800 -0.078 0.000 1.020 93 D HN 0.595 nan 8.370 nan 0.000 0.474 94 A N 0.061 122.833 122.820 -0.080 0.000 2.515 94 A HA 0.660 4.982 4.320 0.003 0.000 0.296 94 A C -0.944 176.590 177.584 -0.083 0.000 1.094 94 A CA -0.628 51.360 52.037 -0.081 0.000 0.718 94 A CB 1.841 20.750 19.000 -0.151 0.000 1.307 94 A HN 0.013 nan 8.150 nan 0.000 0.408 95 V N -1.907 117.951 119.914 -0.093 0.000 2.876 95 V HA 0.843 4.965 4.120 0.003 0.000 0.312 95 V C -1.070 174.845 176.094 -0.298 0.000 1.085 95 V CA -0.908 61.294 62.300 -0.163 0.000 0.945 95 V CB 1.434 33.201 31.823 -0.093 0.000 1.017 95 V HN 0.682 nan 8.190 nan 0.000 0.428 96 F N 2.042 121.769 119.950 -0.372 0.000 2.404 96 F HA 0.674 5.203 4.527 0.003 0.000 0.345 96 F C 0.313 175.978 175.800 -0.225 0.000 1.110 96 F CA -0.411 57.354 58.000 -0.391 0.000 1.130 96 F CB 1.966 40.737 39.000 -0.382 0.000 1.129 96 F HN 0.369 nan 8.300 nan 0.000 0.500 97 V N 3.181 123.042 119.914 -0.087 0.000 2.328 97 V HA 0.269 4.391 4.120 0.003 0.000 0.278 97 V C -0.275 175.768 176.094 -0.086 0.000 1.021 97 V CA -0.402 61.830 62.300 -0.114 0.000 0.838 97 V CB 1.167 32.894 31.823 -0.161 0.000 0.999 97 V HN 0.829 nan 8.190 nan 0.000 0.447 98 S N 2.370 118.070 115.700 -0.001 0.000 2.668 98 S HA 0.212 4.684 4.470 0.003 0.000 0.244 98 S C 0.471 175.117 174.600 0.077 0.000 1.140 98 S CA -0.514 57.744 58.200 0.096 0.000 1.134 98 S CB 0.436 63.745 63.200 0.182 0.000 0.954 98 S HN 0.839 nan 8.310 nan 0.000 0.490 99 S N 1.289 117.028 115.700 0.066 0.000 2.707 99 S HA 0.677 5.149 4.470 0.003 0.000 0.276 99 S C -2.973 171.631 174.600 0.006 0.000 1.179 99 S CA -1.626 56.592 58.200 0.030 0.000 0.992 99 S CB -0.027 63.236 63.200 0.104 0.000 1.030 99 S HN 0.038 nan 8.310 nan 0.000 0.554 100 P HA 0.030 nan 4.420 nan 0.000 0.269 100 P C 0.437 177.508 177.300 -0.382 0.000 1.217 100 P CA -0.296 62.102 63.100 -1.169 0.000 0.783 100 P CB 0.156 31.178 31.700 -1.129 0.000 0.898 101 W N 1.832 122.731 121.300 -0.668 0.000 2.325 101 W HA -0.159 4.503 4.660 0.003 0.000 0.299 101 W C 1.903 178.280 176.519 -0.237 0.000 1.215 101 W CA 1.571 58.565 57.345 -0.586 0.000 1.244 101 W CB -1.563 27.670 29.460 -0.377 0.000 1.140 101 W HN 0.476 nan 8.180 nan 0.000 0.523 102 E N -1.439 118.888 120.200 0.211 0.000 2.347 102 E HA -0.200 4.151 4.350 0.003 0.000 0.196 102 E C 1.502 178.072 176.600 -0.049 0.000 1.008 102 E CA 1.040 57.510 56.400 0.115 0.000 0.852 102 E CB -1.175 28.585 29.700 0.100 0.000 0.783 102 E HN 0.402 nan 8.360 nan 0.000 0.505 103 W N 0.694 122.043 121.300 0.083 0.000 3.278 103 W HA 0.237 4.899 4.660 0.002 0.000 0.308 103 W C 2.042 178.697 176.519 0.226 0.000 1.253 103 W CA -0.226 57.156 57.345 0.062 0.000 1.759 103 W CB 0.013 29.531 29.460 0.096 0.000 1.093 103 W HN 0.198 nan 8.180 nan 0.000 0.648 104 H N -1.225 118.049 119.070 0.340 0.000 2.267 104 H HA -0.266 4.292 4.556 0.003 0.000 0.297 104 H C 2.225 177.774 175.328 0.368 0.000 1.080 104 H CA 1.766 58.036 56.048 0.371 0.000 1.278 104 H CB -0.415 29.592 29.762 0.409 0.000 1.365 104 H HN 0.186 nan 8.280 nan 0.000 0.489 105 H N 1.145 120.432 119.070 0.363 0.000 2.319 105 H HA -0.156 4.402 4.556 0.003 0.000 0.299 105 H C 2.149 177.462 175.328 -0.025 0.000 1.092 105 H CA 1.846 57.922 56.048 0.047 0.000 1.302 105 H CB -0.056 29.618 29.762 -0.145 0.000 1.373 105 H HN 0.460 nan 8.280 nan 0.000 0.497 106 E N -0.545 119.540 120.200 -0.193 0.000 2.077 106 E HA -0.196 4.156 4.350 0.003 0.000 0.193 106 E C 2.123 178.595 176.600 -0.214 0.000 0.989 106 E CA 1.172 57.407 56.400 -0.275 0.000 0.800 106 E CB -0.047 29.523 29.700 -0.218 0.000 0.746 106 E HN 0.688 nan 8.360 nan 0.000 0.452 107 H N -1.452 117.563 119.070 -0.091 0.000 2.363 107 H HA -0.010 4.548 4.556 0.003 0.000 0.301 107 H C 2.016 177.287 175.328 -0.095 0.000 1.074 107 H CA 0.964 56.882 56.048 -0.217 0.000 1.354 107 H CB -0.038 29.615 29.762 -0.182 0.000 1.397 107 H HN 0.247 nan 8.280 nan 0.000 0.516 108 G N 0.293 109.155 108.800 0.103 0.000 2.394 108 G HA2 -0.209 3.753 3.960 0.003 0.000 0.214 108 G HA3 -0.209 3.753 3.960 0.003 0.000 0.214 108 G C 1.872 176.797 174.900 0.042 0.000 1.176 108 G CA 1.186 46.340 45.100 0.089 0.000 0.786 108 G HN 0.387 nan 8.290 nan 0.000 0.533 109 V N -0.609 119.275 119.914 -0.049 0.000 2.358 109 V HA 0.079 4.200 4.120 0.003 0.000 0.246 109 V C 2.946 179.019 176.094 -0.036 0.000 1.047 109 V CA 1.919 64.166 62.300 -0.089 0.000 1.035 109 V CB -1.115 30.554 31.823 -0.258 0.000 0.658 109 V HN 0.375 nan 8.190 nan 0.000 0.452 110 A N 0.740 123.554 122.820 -0.010 0.000 1.978 110 A HA 0.039 4.361 4.320 0.003 0.000 0.220 110 A C 2.484 180.114 177.584 0.078 0.000 1.170 110 A CA 2.452 54.534 52.037 0.075 0.000 0.636 110 A CB -1.018 18.117 19.000 0.225 0.000 0.810 110 A HN 0.985 nan 8.150 nan 0.000 0.448 111 A N -0.480 122.379 122.820 0.065 0.000 1.855 111 A HA -0.093 4.228 4.320 0.003 0.000 0.215 111 A C 2.258 179.853 177.584 0.018 0.000 1.191 111 A CA 1.744 53.805 52.037 0.041 0.000 0.613 111 A CB -0.537 18.476 19.000 0.021 0.000 0.829 111 A HN 0.508 nan 8.150 nan 0.000 0.442 112 M N -0.764 118.844 119.600 0.013 0.000 2.159 112 M HA -0.168 4.313 4.480 0.003 0.000 0.263 112 M C 2.084 178.387 176.300 0.005 0.000 1.063 112 M CA 1.689 56.993 55.300 0.007 0.000 1.110 112 M CB -0.349 32.258 32.600 0.010 0.000 1.374 112 M HN 0.332 nan 8.290 nan 0.000 0.411 113 K N 0.268 120.674 120.400 0.009 0.000 2.148 113 K HA -0.030 4.292 4.320 0.003 0.000 0.204 113 K C 1.767 178.372 176.600 0.007 0.000 1.050 113 K CA 1.257 57.549 56.287 0.008 0.000 0.942 113 K CB -0.154 32.352 32.500 0.010 0.000 0.724 113 K HN 0.267 nan 8.250 nan 0.000 0.446 114 A N 0.419 123.245 122.820 0.010 0.000 2.235 114 A HA 0.174 4.496 4.320 0.003 0.000 0.208 114 A C 1.241 178.822 177.584 -0.005 0.000 1.172 114 A CA 0.771 52.810 52.037 0.003 0.000 0.786 114 A CB -0.433 18.571 19.000 0.007 0.000 0.804 114 A HN 0.407 nan 8.150 nan 0.000 0.479 115 G N -0.558 108.238 108.800 -0.006 0.000 2.137 115 G HA2 -0.198 3.763 3.960 0.003 0.000 0.237 115 G HA3 -0.198 3.763 3.960 0.003 0.000 0.237 115 G C -0.202 174.686 174.900 -0.020 0.000 1.002 115 G CA 0.233 45.325 45.100 -0.014 0.000 0.702 115 G HN 0.372 nan 8.290 nan 0.000 0.515 116 K N 0.525 120.916 120.400 -0.015 0.000 2.265 116 K HA 0.537 4.859 4.320 0.003 0.000 0.267 116 K C 0.776 177.367 176.600 -0.016 0.000 0.994 116 K CA -0.979 55.294 56.287 -0.023 0.000 0.860 116 K CB 1.567 34.055 32.500 -0.021 0.000 1.099 116 K HN 0.323 nan 8.250 nan 0.000 0.448 117 I N 2.364 122.921 120.570 -0.022 0.000 2.683 117 I HA -0.047 4.124 4.170 0.003 0.000 0.286 117 I C 0.108 176.253 176.117 0.047 0.000 1.175 117 I CA -0.098 61.212 61.300 0.017 0.000 1.429 117 I CB 0.425 38.411 38.000 -0.023 0.000 1.371 117 I HN 0.071 nan 8.210 nan 0.000 0.569 118 V N 5.744 125.697 119.914 0.064 0.000 2.417 118 V HA 0.452 4.574 4.120 0.003 0.000 0.291 118 V C 0.582 176.583 176.094 -0.155 0.000 1.024 118 V CA -0.619 61.652 62.300 -0.049 0.000 0.861 118 V CB 1.534 33.303 31.823 -0.091 0.000 0.985 118 V HN 0.892 nan 8.190 nan 0.000 0.436 119 G N 4.408 112.891 108.800 -0.528 0.000 2.404 119 G HA2 0.518 4.480 3.960 0.003 0.000 0.316 119 G HA3 0.518 4.480 3.960 0.003 0.000 0.316 119 G C -0.587 173.929 174.900 -0.641 0.000 1.074 119 G CA -0.420 44.010 45.100 -1.117 0.000 0.989 119 G HN 0.532 nan 8.290 nan 0.000 0.430 120 M N 2.787 122.098 119.600 -0.482 0.000 2.129 120 M HA 0.371 4.853 4.480 0.003 0.000 0.348 120 M C 0.200 176.350 176.300 -0.250 0.000 1.116 120 M CA -1.022 54.059 55.300 -0.364 0.000 1.022 120 M CB 0.865 33.218 32.600 -0.413 0.000 1.599 120 M HN 0.334 nan 8.290 nan 0.000 0.449 121 E N 2.331 122.420 120.200 -0.185 0.000 2.422 121 E HA 0.208 4.560 4.350 0.003 0.000 0.260 121 E C -0.508 176.178 176.600 0.144 0.000 1.108 121 E CA 0.011 56.426 56.400 0.025 0.000 0.943 121 E CB 0.712 30.500 29.700 0.147 0.000 0.961 121 E HN 0.634 nan 8.360 nan 0.000 0.443 122 V N -0.402 119.620 119.914 0.180 0.000 3.083 122 V HA 0.757 4.879 4.120 0.003 0.000 0.306 122 V C 0.377 176.481 176.094 0.017 0.000 1.077 122 V CA 0.175 62.524 62.300 0.080 0.000 1.073 122 V CB 1.208 32.889 31.823 -0.236 0.000 1.081 122 V HN 0.901 nan 8.190 nan 0.000 0.474 123 S N 0.933 116.401 115.700 -0.386 0.000 2.630 123 S HA 0.527 4.999 4.470 0.003 0.000 0.278 123 S C -0.210 173.758 174.600 -1.054 0.000 1.136 123 S CA -0.392 57.312 58.200 -0.826 0.000 1.094 123 S CB 0.192 62.776 63.200 -1.027 0.000 1.232 123 S HN 2.109 nan 8.310 nan 0.000 0.452 124 G N 0.045 108.144 108.800 -1.169 0.000 2.667 124 G HA2 0.852 4.814 3.960 0.003 0.000 0.310 124 G HA3 0.852 4.814 3.960 0.003 0.000 0.310 124 G C -0.177 174.160 174.900 -0.939 0.000 1.259 124 G CA -0.461 44.069 45.100 -0.951 0.000 1.019 124 G HN 1.522 nan 8.290 nan 0.000 0.496 125 A N -0.481 122.056 122.820 -0.472 0.000 2.316 125 A HA 0.565 4.887 4.320 0.003 0.000 0.284 125 A C 1.223 178.751 177.584 -0.092 0.000 1.115 125 A CA -0.593 51.358 52.037 -0.143 0.000 0.812 125 A CB 0.455 19.518 19.000 0.105 0.000 1.064 125 A HN 0.440 nan 8.150 nan 0.000 0.489 126 I N 0.738 121.302 120.570 -0.010 0.000 2.286 126 I HA -0.049 4.122 4.170 0.003 0.000 0.245 126 I C 1.526 177.657 176.117 0.024 0.000 1.104 126 I CA 2.154 63.475 61.300 0.036 0.000 1.397 126 I CB -1.581 36.456 38.000 0.060 0.000 1.072 126 I HN 0.802 nan 8.210 nan 0.000 0.417 127 T N -2.683 111.878 114.554 0.011 0.000 2.901 127 T HA 0.414 4.766 4.350 0.003 0.000 0.293 127 T C 0.499 175.232 174.700 0.055 0.000 1.084 127 T CA -0.674 61.439 62.100 0.021 0.000 1.008 127 T CB 2.237 71.103 68.868 -0.004 0.000 1.170 127 T HN -0.079 nan 8.240 nan 0.000 0.509 128 L N 0.912 122.190 121.223 0.091 0.000 2.191 128 L HA 0.039 4.381 4.340 0.003 0.000 0.212 128 L C 2.280 179.282 176.870 0.220 0.000 1.103 128 L CA 1.834 56.773 54.840 0.166 0.000 0.769 128 L CB -0.936 41.233 42.059 0.184 0.000 0.908 128 L HN 0.725 nan 8.230 nan 0.000 0.438 129 E N 0.346 120.632 120.200 0.143 0.000 2.077 129 E HA -0.235 4.117 4.350 0.003 0.000 0.193 129 E C 1.960 178.604 176.600 0.073 0.000 0.989 129 E CA 1.643 58.128 56.400 0.142 0.000 0.800 129 E CB -0.531 29.189 29.700 0.034 0.000 0.746 129 E HN 0.751 nan 8.360 nan 0.000 0.452 130 E N 0.425 120.568 120.200 -0.095 0.000 2.204 130 E HA -0.124 4.227 4.350 0.003 0.000 0.195 130 E C 2.153 178.713 176.600 -0.067 0.000 0.990 130 E CA 1.126 57.343 56.400 -0.304 0.000 0.821 130 E CB -0.540 28.846 29.700 -0.523 0.000 0.750 130 E HN 0.128 nan 8.360 nan 0.000 0.477 131 C N 0.612 119.976 119.300 0.106 0.000 2.413 131 C HA -0.112 4.350 4.460 0.003 0.000 0.276 131 C C 2.278 177.268 174.990 -0.000 0.000 1.236 131 C CA 0.641 59.674 59.018 0.024 0.000 1.735 131 C CB -1.307 26.318 27.740 -0.193 0.000 2.031 131 C HN 0.591 nan 8.230 nan 0.000 0.474 132 W N 0.794 122.250 121.300 0.259 0.000 2.388 132 W HA -0.088 4.573 4.660 0.003 0.000 0.294 132 W C 2.223 178.827 176.519 0.142 0.000 1.212 132 W CA 1.366 58.886 57.345 0.292 0.000 1.271 132 W CB -0.411 29.196 29.460 0.245 0.000 1.126 132 W HN 0.356 nan 8.180 nan 0.000 0.535 133 D N -1.440 119.131 120.400 0.285 0.000 2.178 133 D HA -0.218 4.424 4.640 0.003 0.000 0.202 133 D C 1.721 178.081 176.300 0.099 0.000 0.974 133 D CA 1.277 55.372 54.000 0.158 0.000 0.841 133 D CB -0.182 40.690 40.800 0.120 0.000 0.953 133 D HN 0.051 nan 8.370 nan 0.000 0.478 134 Y N 0.014 120.372 120.300 0.097 0.000 2.114 134 Y HA -0.167 4.385 4.550 0.003 0.000 0.284 134 Y C 2.495 178.352 175.900 -0.071 0.000 1.143 134 Y CA 1.296 59.378 58.100 -0.030 0.000 1.135 134 Y CB -1.154 37.204 38.460 -0.169 0.000 0.980 134 Y HN -0.039 nan 8.280 nan 0.000 0.499 135 V N 0.392 120.370 119.914 0.107 0.000 2.307 135 V HA -0.214 3.908 4.120 0.003 0.000 0.245 135 V C 2.106 178.258 176.094 0.097 0.000 1.045 135 V CA 1.922 64.223 62.300 0.002 0.000 1.024 135 V CB -0.252 31.614 31.823 0.071 0.000 0.651 135 V HN 0.291 nan 8.190 nan 0.000 0.449 136 K N 0.071 120.594 120.400 0.205 0.000 2.097 136 K HA -0.012 4.310 4.320 0.003 0.000 0.205 136 K C 2.159 178.821 176.600 0.103 0.000 1.050 136 K CA 1.525 57.919 56.287 0.180 0.000 0.938 136 K CB -0.762 31.861 32.500 0.207 0.000 0.718 136 K HN 0.519 nan 8.250 nan 0.000 0.442 137 V N 1.014 120.978 119.914 0.084 0.000 2.427 137 V HA -0.175 3.946 4.120 0.003 0.000 0.248 137 V C 2.523 178.636 176.094 0.031 0.000 1.051 137 V CA 1.805 64.134 62.300 0.049 0.000 1.048 137 V CB -0.321 31.521 31.823 0.032 0.000 0.666 137 V HN 0.321 nan 8.190 nan 0.000 0.456 138 S N -0.810 114.902 115.700 0.019 0.000 2.387 138 S HA -0.157 4.315 4.470 0.003 0.000 0.226 138 S C 1.931 176.526 174.600 -0.008 0.000 1.026 138 S CA 1.389 59.580 58.200 -0.016 0.000 0.972 138 S CB -0.120 63.034 63.200 -0.077 0.000 0.814 138 S HN 0.706 nan 8.310 nan 0.000 0.477 139 E N 0.448 120.657 120.200 0.016 0.000 2.106 139 E HA -0.115 4.237 4.350 0.003 0.000 0.192 139 E C 2.427 179.054 176.600 0.044 0.000 0.984 139 E CA 0.914 57.343 56.400 0.049 0.000 0.806 139 E CB -0.083 29.680 29.700 0.105 0.000 0.750 139 E HN 0.584 nan 8.360 nan 0.000 0.458 140 Q N -0.131 119.694 119.800 0.042 0.000 2.049 140 Q HA -0.111 4.231 4.340 0.003 0.000 0.198 140 Q C 2.439 178.451 176.000 0.019 0.000 0.971 140 Q CA 1.903 57.725 55.803 0.032 0.000 0.833 140 Q CB -0.102 28.656 28.738 0.033 0.000 0.896 140 Q HN 0.374 nan 8.270 nan 0.000 0.434 141 T N -3.349 111.213 114.554 0.014 0.000 3.023 141 T HA 0.110 4.462 4.350 0.003 0.000 0.266 141 T C 1.464 176.164 174.700 -0.001 0.000 1.093 141 T CA 0.788 62.892 62.100 0.006 0.000 1.129 141 T CB 0.041 68.912 68.868 0.004 0.000 0.899 141 T HN 0.476 nan 8.240 nan 0.000 0.491 142 G N 0.758 109.558 108.800 -0.000 0.000 2.155 142 G HA2 -0.220 3.742 3.960 0.003 0.000 0.257 142 G HA3 -0.220 3.742 3.960 0.003 0.000 0.257 142 G C 0.044 174.931 174.900 -0.021 0.000 0.983 142 G CA 0.097 45.192 45.100 -0.008 0.000 0.676 142 G HN 0.759 nan 8.290 nan 0.000 0.528 143 V N 2.901 122.805 119.914 -0.017 0.000 2.364 143 V HA 0.456 4.578 4.120 0.003 0.000 0.272 143 V C -1.091 174.999 176.094 -0.008 0.000 1.036 143 V CA -1.403 60.886 62.300 -0.018 0.000 0.880 143 V CB 1.475 33.292 31.823 -0.010 0.000 0.991 143 V HN 0.252 nan 8.190 nan 0.000 0.460 144 P HA 0.382 nan 4.420 nan 0.000 0.276 144 P C -0.910 176.498 177.300 0.180 0.000 1.244 144 P CA -0.480 62.656 63.100 0.060 0.000 0.801 144 P CB 1.872 33.567 31.700 -0.008 0.000 1.006 145 L N 1.851 123.162 121.223 0.146 0.000 2.410 145 L HA 0.573 4.914 4.340 0.003 0.000 0.270 145 L C -0.575 176.215 176.870 -0.132 0.000 0.983 145 L CA -1.063 53.772 54.840 -0.008 0.000 0.822 145 L CB 1.950 43.914 42.059 -0.158 0.000 1.285 145 L HN 0.301 nan 8.230 nan 0.000 0.409 146 M N 4.704 124.009 119.600 -0.491 0.000 2.157 146 M HA 0.570 5.051 4.480 0.003 0.000 0.354 146 M C -0.184 175.840 176.300 -0.461 0.000 1.170 146 M CA -0.375 54.526 55.300 -0.665 0.000 1.060 146 M CB 1.472 33.370 32.600 -1.170 0.000 1.615 146 M HN 0.766 nan 8.290 nan 0.000 0.460 147 A N 6.390 128.993 122.820 -0.363 0.000 2.438 147 A HA 0.326 4.648 4.320 0.003 0.000 0.280 147 A C -0.230 177.299 177.584 -0.091 0.000 1.160 147 A CA -0.331 51.542 52.037 -0.274 0.000 0.821 147 A CB -0.538 18.247 19.000 -0.358 0.000 1.101 147 A HN 0.971 nan 8.150 nan 0.000 0.515 148 L N 2.678 123.849 121.223 -0.086 0.000 2.437 148 L HA 0.155 4.497 4.340 0.003 0.000 0.243 148 L C 0.459 177.421 176.870 0.154 0.000 1.346 148 L CA -0.165 54.686 54.840 0.019 0.000 1.233 148 L CB -0.379 41.660 42.059 -0.033 0.000 1.436 148 L HN 0.674 nan 8.230 nan 0.000 0.416 149 E N 1.762 122.093 120.200 0.219 0.000 1.963 149 E HA 0.038 4.390 4.350 0.003 0.000 0.274 149 E C 1.025 177.825 176.600 0.332 0.000 1.061 149 E CA -0.285 56.241 56.400 0.210 0.000 0.847 149 E CB 0.421 30.201 29.700 0.133 0.000 1.083 149 E HN 0.361 nan 8.360 nan 0.000 0.402 150 N N 3.970 122.886 118.700 0.361 0.000 2.270 150 N HA -0.128 4.614 4.740 0.003 0.000 0.181 150 N C 1.279 177.049 175.510 0.434 0.000 1.016 150 N CA 0.933 54.234 53.050 0.418 0.000 0.870 150 N CB -0.386 38.297 38.487 0.326 0.000 0.979 150 N HN 0.277 nan 8.380 nan 0.000 0.431 151 V N 0.931 121.072 119.914 0.378 0.000 2.720 151 V HA -0.189 3.933 4.120 0.003 0.000 0.256 151 V C 2.335 178.563 176.094 0.223 0.000 1.082 151 V CA 0.946 63.445 62.300 0.331 0.000 1.101 151 V CB -0.940 31.116 31.823 0.387 0.000 0.693 151 V HN 0.401 nan 8.190 nan 0.000 0.479 152 C N -0.792 118.597 119.300 0.147 0.000 2.419 152 C HA -0.140 4.322 4.460 0.003 0.000 0.283 152 C C 2.044 177.076 174.990 0.069 0.000 1.373 152 C CA 0.601 59.582 59.018 -0.062 0.000 1.781 152 C CB -1.225 26.299 27.740 -0.359 0.000 1.886 152 C HN 0.641 nan 8.230 nan 0.000 0.520 153 Y N -0.235 120.270 120.300 0.342 0.000 2.571 153 Y HA 0.252 4.804 4.550 0.003 0.000 0.275 153 Y C 1.167 177.314 175.900 0.412 0.000 1.179 153 Y CA -0.210 58.102 58.100 0.354 0.000 1.242 153 Y CB -0.339 38.325 38.460 0.340 0.000 1.126 153 Y HN 0.166 nan 8.280 nan 0.000 0.524 154 R N 1.041 121.774 120.500 0.389 0.000 2.491 154 R HA 0.081 4.423 4.340 0.003 0.000 0.283 154 R C 1.627 177.982 176.300 0.092 0.000 1.072 154 R CA -0.072 56.204 56.100 0.293 0.000 1.048 154 R CB 0.545 30.983 30.300 0.230 0.000 0.983 154 R HN 0.290 nan 8.270 nan 0.000 0.450 155 R N 1.718 122.100 120.500 -0.195 0.000 2.083 155 R HA -0.188 4.154 4.340 0.003 0.000 0.237 155 R C 1.381 177.454 176.300 -0.378 0.000 1.137 155 R CA 2.386 58.033 56.100 -0.755 0.000 0.951 155 R CB -0.168 29.426 30.300 -1.177 0.000 0.851 155 R HN 0.791 nan 8.270 nan 0.000 0.434 156 D N -0.321 119.939 120.400 -0.232 0.000 2.097 156 D HA -0.114 4.528 4.640 0.003 0.000 0.197 156 D C 1.945 178.071 176.300 -0.290 0.000 0.984 156 D CA 0.998 54.878 54.000 -0.200 0.000 0.826 156 D CB -0.696 40.059 40.800 -0.075 0.000 0.973 156 D HN 0.072 nan 8.370 nan 0.000 0.460 157 V N 1.164 120.955 119.914 -0.204 0.000 2.287 157 V HA -0.272 3.850 4.120 0.003 0.000 0.248 157 V C 2.824 178.802 176.094 -0.192 0.000 1.053 157 V CA 1.899 64.037 62.300 -0.269 0.000 1.027 157 V CB -0.526 31.198 31.823 -0.165 0.000 0.646 157 V HN 0.227 nan 8.190 nan 0.000 0.447 158 M N -0.504 119.054 119.600 -0.070 0.000 2.159 158 M HA -0.148 4.334 4.480 0.003 0.000 0.263 158 M C 2.445 178.792 176.300 0.078 0.000 1.063 158 M CA 2.089 57.412 55.300 0.037 0.000 1.110 158 M CB -0.952 31.699 32.600 0.086 0.000 1.374 158 M HN 0.445 nan 8.290 nan 0.000 0.411 159 A N 0.872 123.677 122.820 -0.024 0.000 1.902 159 A HA -0.146 4.176 4.320 0.003 0.000 0.217 159 A C 2.067 179.621 177.584 -0.051 0.000 1.181 159 A CA 1.281 53.318 52.037 -0.000 0.000 0.623 159 A CB -0.634 18.340 19.000 -0.043 0.000 0.818 159 A HN 0.361 nan 8.150 nan 0.000 0.443 160 I N -0.627 119.792 120.570 -0.251 0.000 2.252 160 I HA -0.185 3.987 4.170 0.003 0.000 0.245 160 I C 2.453 178.436 176.117 -0.223 0.000 1.102 160 I CA 1.207 62.299 61.300 -0.346 0.000 1.385 160 I CB -1.226 36.261 38.000 -0.855 0.000 1.064 160 I HN 0.381 nan 8.210 nan 0.000 0.414 161 L N 1.784 122.906 121.223 -0.168 0.000 2.013 161 L HA -0.281 4.061 4.340 0.003 0.000 0.212 161 L C 2.229 179.106 176.870 0.012 0.000 1.073 161 L CA 2.120 56.925 54.840 -0.059 0.000 0.753 161 L CB -1.115 40.973 42.059 0.048 0.000 0.890 161 L HN 0.241 nan 8.230 nan 0.000 0.432 162 N N -0.655 118.080 118.700 0.058 0.000 2.104 162 N HA -0.233 4.509 4.740 0.003 0.000 0.190 162 N C 1.804 177.313 175.510 -0.002 0.000 1.024 162 N CA 2.326 55.392 53.050 0.026 0.000 0.853 162 N CB -0.227 38.281 38.487 0.035 0.000 1.008 162 N HN 0.458 nan 8.380 nan 0.000 0.424 163 M N -0.781 118.819 119.600 -0.001 0.000 2.117 163 M HA -0.116 4.365 4.480 0.003 0.000 0.262 163 M C 2.029 178.387 176.300 0.097 0.000 1.065 163 M CA 0.958 56.237 55.300 -0.036 0.000 1.114 163 M CB -0.203 32.461 32.600 0.107 0.000 1.361 163 M HN -0.008 nan 8.290 nan 0.000 0.408 164 V N 0.564 120.537 119.914 0.098 0.000 2.287 164 V HA -0.294 3.828 4.120 0.003 0.000 0.248 164 V C 2.321 178.436 176.094 0.034 0.000 1.053 164 V CA 1.929 64.263 62.300 0.056 0.000 1.027 164 V CB -0.717 31.024 31.823 -0.136 0.000 0.646 164 V HN 0.450 nan 8.190 nan 0.000 0.447 165 R N -0.156 120.349 120.500 0.009 0.000 2.115 165 R HA -0.073 4.268 4.340 0.003 0.000 0.226 165 R C 2.190 178.487 176.300 -0.006 0.000 1.100 165 R CA 0.868 56.972 56.100 0.007 0.000 0.980 165 R CB -0.246 30.060 30.300 0.010 0.000 0.875 165 R HN 0.474 nan 8.270 nan 0.000 0.445 166 K N -0.264 120.120 120.400 -0.026 0.000 2.504 166 K HA 0.001 4.323 4.320 0.003 0.000 0.195 166 K C 0.877 177.440 176.600 -0.061 0.000 1.036 166 K CA 0.680 56.936 56.287 -0.053 0.000 0.984 166 K CB 0.331 32.769 32.500 -0.104 0.000 0.788 166 K HN 0.414 nan 8.250 nan 0.000 0.488 167 G N 1.038 109.822 108.800 -0.028 0.000 2.157 167 G HA2 -0.303 3.659 3.960 0.003 0.000 0.248 167 G HA3 -0.303 3.659 3.960 0.003 0.000 0.248 167 G C 0.740 175.611 174.900 -0.048 0.000 0.979 167 G CA 0.365 45.455 45.100 -0.016 0.000 0.650 167 G HN 0.216 nan 8.290 nan 0.000 0.529 168 M N -0.926 118.607 119.600 -0.112 0.000 2.319 168 M HA 0.265 4.746 4.480 0.003 0.000 0.265 168 M C 1.876 178.075 176.300 -0.169 0.000 1.068 168 M CA 1.192 56.281 55.300 -0.353 0.000 1.118 168 M CB -0.126 32.011 32.600 -0.771 0.000 1.395 168 M HN 0.235 nan 8.290 nan 0.000 0.435 169 F N 0.355 120.337 119.950 0.053 0.000 2.797 169 F HA 0.242 4.771 4.527 0.003 0.000 0.302 169 F C 1.805 177.643 175.800 0.064 0.000 1.130 169 F CA 0.393 58.480 58.000 0.145 0.000 1.387 169 F CB -0.415 38.656 39.000 0.120 0.000 1.107 169 F HN 0.291 nan 8.300 nan 0.000 0.577 170 G N 0.726 109.617 108.800 0.151 0.000 2.566 170 G HA2 -0.368 3.594 3.960 0.003 0.000 0.280 170 G HA3 -0.368 3.594 3.960 0.003 0.000 0.280 170 G C -0.027 174.940 174.900 0.112 0.000 1.225 170 G CA -0.040 45.116 45.100 0.094 0.000 0.966 170 G HN 0.336 nan 8.290 nan 0.000 0.560 171 E N 0.451 120.705 120.200 0.091 0.000 2.152 171 E HA 0.464 4.815 4.350 0.003 0.000 0.285 171 E C 0.636 177.296 176.600 0.100 0.000 1.043 171 E CA -0.540 55.909 56.400 0.082 0.000 0.839 171 E CB 0.142 29.880 29.700 0.062 0.000 1.069 171 E HN 0.451 nan 8.360 nan 0.000 0.399 172 L N 4.679 125.958 121.223 0.093 0.000 2.453 172 L HA 0.057 4.399 4.340 0.003 0.000 0.272 172 L C 1.201 178.124 176.870 0.087 0.000 1.182 172 L CA -0.269 54.626 54.840 0.093 0.000 0.858 172 L CB 0.835 42.920 42.059 0.044 0.000 1.120 172 L HN 0.606 nan 8.230 nan 0.000 0.474 173 V N -1.416 118.565 119.914 0.112 0.000 3.539 173 V HA 0.303 4.425 4.120 0.003 0.000 0.262 173 V C -0.048 176.152 176.094 0.177 0.000 1.381 173 V CA 0.014 62.384 62.300 0.116 0.000 1.060 173 V CB 0.044 31.928 31.823 0.103 0.000 0.842 173 V HN 0.898 nan 8.190 nan 0.000 0.445 174 H N -0.639 118.459 119.070 0.047 0.000 3.094 174 H HA 0.717 5.275 4.556 0.003 0.000 0.346 174 H C -0.534 174.824 175.328 0.051 0.000 1.238 174 H CA 0.241 56.314 56.048 0.042 0.000 1.209 174 H CB 1.843 31.631 29.762 0.042 0.000 1.911 174 H HN 0.471 nan 8.280 nan 0.000 0.540 175 G N 1.285 109.770 108.800 -0.526 0.000 2.690 175 G HA2 0.536 4.498 3.960 0.003 0.000 0.293 175 G HA3 0.536 4.498 3.960 0.003 0.000 0.293 175 G C -1.172 173.452 174.900 -0.461 0.000 1.399 175 G CA -0.334 44.536 45.100 -0.382 0.000 0.890 175 G HN 0.821 nan 8.290 nan 0.000 0.485 176 T N -2.273 112.153 114.554 -0.213 0.000 2.901 176 T HA 0.936 5.287 4.350 0.003 0.000 0.293 176 T C 0.050 174.763 174.700 0.022 0.000 1.084 176 T CA -0.174 61.861 62.100 -0.109 0.000 1.008 176 T CB 2.205 71.023 68.868 -0.082 0.000 1.170 176 T HN 2.136 nan 8.240 nan 0.000 0.509 177 G N -1.354 107.429 108.800 -0.028 0.000 2.368 177 G HA2 0.684 4.645 3.960 0.003 0.000 0.293 177 G HA3 0.684 4.645 3.960 0.003 0.000 0.293 177 G C -0.683 174.134 174.900 -0.138 0.000 1.467 177 G CA -0.195 44.838 45.100 -0.112 0.000 0.804 177 G HN 1.615 nan 8.290 nan 0.000 0.535 178 G N -1.686 106.979 108.800 -0.225 0.000 2.442 178 G HA2 0.528 4.489 3.960 0.003 0.000 0.296 178 G HA3 0.528 4.489 3.960 0.003 0.000 0.296 178 G C -1.982 172.893 174.900 -0.042 0.000 1.564 178 G CA -0.680 44.372 45.100 -0.080 0.000 0.828 178 G HN 1.217 nan 8.290 nan 0.000 0.571 179 Y N 1.758 122.049 120.300 -0.015 0.000 2.613 179 Y HA 0.426 4.978 4.550 0.003 0.000 0.354 179 Y C 0.551 176.389 175.900 -0.102 0.000 1.063 179 Y CA -0.235 57.884 58.100 0.031 0.000 1.384 179 Y CB 0.390 39.042 38.460 0.321 0.000 1.199 179 Y HN 0.342 nan 8.280 nan 0.000 0.517 180 Q N 6.212 125.712 119.800 -0.500 0.000 2.571 180 Q HA 0.244 4.585 4.340 0.003 0.000 0.243 180 Q C -1.242 174.395 176.000 -0.606 0.000 1.055 180 Q CA -0.297 55.220 55.803 -0.477 0.000 0.815 180 Q CB 1.257 29.790 28.738 -0.342 0.000 1.151 180 Q HN 0.738 nan 8.270 nan 0.000 0.519 181 H N 1.306 119.916 119.070 -0.766 0.000 3.149 181 H HA 0.086 4.644 4.556 0.003 0.000 0.334 181 H C -1.325 173.776 175.328 -0.377 0.000 1.000 181 H CA -0.830 54.852 56.048 -0.611 0.000 1.415 181 H CB 1.490 30.766 29.762 -0.810 0.000 1.819 181 H HN 0.464 nan 8.280 nan 0.000 0.486 182 D N 5.373 125.659 120.400 -0.191 0.000 2.402 182 D HA -0.031 4.611 4.640 0.003 0.000 0.268 182 D C 0.480 176.489 176.300 -0.484 0.000 1.294 182 D CA 0.333 54.162 54.000 -0.285 0.000 0.945 182 D CB 0.528 41.236 40.800 -0.153 0.000 1.112 182 D HN 0.598 nan 8.370 nan 0.000 0.517 183 L N 3.801 124.738 121.223 -0.477 0.000 2.693 183 L HA 0.204 4.546 4.340 0.003 0.000 0.235 183 L C 2.243 178.836 176.870 -0.462 0.000 1.127 183 L CA -0.308 54.246 54.840 -0.475 0.000 0.914 183 L CB 0.076 41.902 42.059 -0.388 0.000 1.193 183 L HN 0.327 nan 8.230 nan 0.000 0.502 184 R N 1.255 121.444 120.500 -0.519 0.000 2.096 184 R HA -0.160 4.182 4.340 0.003 0.000 0.240 184 R C -0.596 175.392 176.300 -0.521 0.000 1.139 184 R CA 1.720 57.400 56.100 -0.700 0.000 0.952 184 R CB -1.277 28.289 30.300 -1.223 0.000 0.854 184 R HN 0.309 nan 8.270 nan 0.000 0.436 185 P HA -0.048 nan 4.420 nan 0.000 0.230 185 P C 1.005 178.272 177.300 -0.055 0.000 1.158 185 P CA 1.065 64.126 63.100 -0.064 0.000 0.769 185 P CB 0.230 31.909 31.700 -0.035 0.000 0.807 186 V N -0.730 119.079 119.914 -0.175 0.000 3.085 186 V HA 0.047 4.169 4.120 0.003 0.000 0.245 186 V C 2.373 178.273 176.094 -0.322 0.000 1.114 186 V CA 0.625 62.805 62.300 -0.199 0.000 1.108 186 V CB -0.472 31.218 31.823 -0.221 0.000 0.798 186 V HN -0.027 nan 8.190 nan 0.000 0.471 187 L N -0.851 120.101 121.223 -0.452 0.000 2.395 187 L HA 0.115 4.457 4.340 0.003 0.000 0.218 187 L C -0.089 176.210 176.870 -0.952 0.000 1.130 187 L CA 1.054 55.425 54.840 -0.782 0.000 0.826 187 L CB -0.051 41.380 42.059 -1.048 0.000 0.941 187 L HN 0.228 nan 8.230 nan 0.000 0.451 188 F N -0.348 119.521 119.950 -0.134 0.000 2.561 188 F HA 0.359 4.888 4.527 0.003 0.000 0.313 188 F C -0.111 175.721 175.800 0.053 0.000 1.126 188 F CA -1.126 56.885 58.000 0.018 0.000 0.918 188 F CB 1.484 40.543 39.000 0.097 0.000 1.199 188 F HN -0.079 nan 8.300 nan 0.000 0.444 189 N N -1.452 117.390 118.700 0.237 0.000 3.344 189 N HA 0.342 5.084 4.740 0.003 0.000 0.296 189 N C -0.044 175.559 175.510 0.155 0.000 1.571 189 N CA -0.329 52.828 53.050 0.178 0.000 0.844 189 N CB 0.528 39.120 38.487 0.176 0.000 1.718 189 N HN 0.253 nan 8.380 nan 0.000 0.589 190 S N -2.959 112.805 115.700 0.108 0.000 2.425 190 S HA 0.344 4.816 4.470 0.003 0.000 0.225 190 S C 1.454 176.101 174.600 0.079 0.000 1.024 190 S CA 0.917 59.165 58.200 0.080 0.000 0.951 190 S CB -0.586 62.635 63.200 0.034 0.000 0.796 190 S HN 1.679 nan 8.310 nan 0.000 0.498 191 G N 0.906 109.760 108.800 0.091 0.000 2.211 191 G HA2 -0.158 3.804 3.960 0.003 0.000 0.201 191 G HA3 -0.158 3.804 3.960 0.003 0.000 0.201 191 G C 0.010 174.908 174.900 -0.002 0.000 0.997 191 G CA -0.195 44.962 45.100 0.094 0.000 0.652 191 G HN 0.523 nan 8.290 nan 0.000 0.500 192 I N 2.152 122.668 120.570 -0.090 0.000 2.618 192 I HA 0.098 4.270 4.170 0.003 0.000 0.284 192 I C 0.276 176.081 176.117 -0.520 0.000 1.146 192 I CA -0.613 60.551 61.300 -0.226 0.000 1.425 192 I CB 0.336 38.225 38.000 -0.185 0.000 1.383 192 I HN 0.034 nan 8.210 nan 0.000 0.562 193 N N 5.186 123.492 118.700 -0.657 0.000 2.447 193 N HA 0.118 4.860 4.740 0.003 0.000 0.263 193 N C 0.945 175.750 175.510 -1.175 0.000 1.226 193 N CA 1.098 53.415 53.050 -1.223 0.000 0.906 193 N CB 1.051 38.652 38.487 -1.477 0.000 1.060 193 N HN 0.942 nan 8.380 nan 0.000 0.468 194 G N 1.062 108.942 108.800 -1.535 0.000 2.176 194 G HA2 -0.220 3.741 3.960 0.003 0.000 0.232 194 G HA3 -0.220 3.741 3.960 0.003 0.000 0.232 194 G C -0.154 174.536 174.900 -0.350 0.000 0.986 194 G CA -0.110 44.666 45.100 -0.540 0.000 0.643 194 G HN 0.461 nan 8.290 nan 0.000 0.522 195 K N 0.760 120.855 120.400 -0.507 0.000 2.292 195 K HA 0.583 4.905 4.320 0.003 0.000 0.257 195 K C -0.514 176.142 176.600 0.093 0.000 0.940 195 K CA -0.755 55.453 56.287 -0.132 0.000 0.811 195 K CB 1.544 33.956 32.500 -0.147 0.000 1.120 195 K HN 0.168 nan 8.250 nan 0.000 0.428 196 N N -0.535 118.238 118.700 0.122 0.000 2.453 196 N HA 0.355 5.097 4.740 0.003 0.000 0.290 196 N C 0.231 175.795 175.510 0.089 0.000 1.250 196 N CA 0.036 53.168 53.050 0.137 0.000 0.815 196 N CB 1.723 40.284 38.487 0.122 0.000 1.381 196 N HN 0.686 nan 8.380 nan 0.000 0.510 197 G N 0.984 109.846 108.800 0.103 0.000 2.341 197 G HA2 -0.237 3.725 3.960 0.003 0.000 0.292 197 G HA3 -0.237 3.725 3.960 0.003 0.000 0.292 197 G C -0.063 174.889 174.900 0.087 0.000 1.021 197 G CA 0.904 46.076 45.100 0.120 0.000 0.905 197 G HN 0.791 nan 8.290 nan 0.000 0.508 198 D N -1.181 119.264 120.400 0.075 0.000 2.620 198 D HA 0.488 5.130 4.640 0.003 0.000 0.260 198 D C 0.850 177.167 176.300 0.029 0.000 1.367 198 D CA 0.536 54.557 54.000 0.034 0.000 0.805 198 D CB 0.298 41.109 40.800 0.018 0.000 1.096 198 D HN 1.312 nan 8.370 nan 0.000 0.488 199 G N -1.141 107.685 108.800 0.044 0.000 2.342 199 G HA2 0.318 4.280 3.960 0.003 0.000 0.297 199 G HA3 0.318 4.280 3.960 0.003 0.000 0.297 199 G C -1.154 173.770 174.900 0.040 0.000 1.313 199 G CA -0.288 44.831 45.100 0.032 0.000 0.830 199 G HN -0.028 nan 8.290 nan 0.000 0.506 200 V N 0.831 120.741 119.914 -0.006 0.000 3.166 200 V HA 0.286 4.407 4.120 0.003 0.000 0.332 200 V C -0.207 175.985 176.094 0.164 0.000 1.434 200 V CA -0.002 62.242 62.300 -0.093 0.000 1.121 200 V CB 0.513 32.044 31.823 -0.488 0.000 1.062 200 V HN 0.540 nan 8.190 nan 0.000 0.489 201 E N 1.336 121.700 120.200 0.273 0.000 2.313 201 E HA 0.506 4.858 4.350 0.003 0.000 0.272 201 E C -0.576 176.283 176.600 0.432 0.000 1.038 201 E CA -0.197 56.401 56.400 0.329 0.000 0.863 201 E CB 1.760 31.578 29.700 0.198 0.000 1.060 201 E HN 0.389 nan 8.360 nan 0.000 0.402 202 F N -1.546 118.513 119.950 0.182 0.000 2.664 202 F HA 0.737 5.267 4.527 0.003 0.000 0.317 202 F C 0.466 176.299 175.800 0.054 0.000 1.108 202 F CA -0.102 57.913 58.000 0.026 0.000 0.957 202 F CB 1.062 39.998 39.000 -0.106 0.000 1.365 202 F HN 0.669 nan 8.300 nan 0.000 0.475 203 G N 0.865 109.632 108.800 -0.054 0.000 2.499 203 G HA2 -0.262 3.700 3.960 0.003 0.000 0.232 203 G HA3 -0.262 3.700 3.960 0.003 0.000 0.232 203 G C 0.499 175.379 174.900 -0.033 0.000 1.251 203 G CA 0.272 45.303 45.100 -0.115 0.000 0.917 203 G HN 1.118 nan 8.290 nan 0.000 0.580 204 E N 0.749 120.928 120.200 -0.036 0.000 2.153 204 E HA -0.165 4.187 4.350 0.003 0.000 0.194 204 E C 2.414 179.029 176.600 0.025 0.000 0.988 204 E CA 1.618 58.029 56.400 0.018 0.000 0.811 204 E CB -0.182 29.527 29.700 0.015 0.000 0.746 204 E HN 0.555 nan 8.360 nan 0.000 0.466 205 K N -0.498 119.902 120.400 0.000 0.000 2.426 205 K HA 0.213 4.535 4.320 0.003 0.000 0.193 205 K C 0.424 177.056 176.600 0.054 0.000 1.028 205 K CA 0.217 56.517 56.287 0.023 0.000 1.047 205 K CB 0.569 33.075 32.500 0.009 0.000 0.821 205 K HN -0.064 nan 8.250 nan 0.000 0.513 206 A N 1.487 124.343 122.820 0.060 0.000 2.256 206 A HA 0.546 4.868 4.320 0.003 0.000 0.318 206 A C -1.009 176.660 177.584 0.141 0.000 1.103 206 A CA -0.761 51.337 52.037 0.100 0.000 0.860 206 A CB 0.351 19.400 19.000 0.082 0.000 1.182 206 A HN 0.353 nan 8.150 nan 0.000 0.501 207 F N 0.860 120.810 119.950 0.000 0.000 2.458 207 F HA 0.543 5.071 4.527 0.003 0.000 0.330 207 F C 0.990 176.792 175.800 0.003 0.000 1.082 207 F CA 0.776 58.778 58.000 0.005 0.000 0.995 207 F CB 1.391 40.379 39.000 -0.020 0.000 1.170 207 F HN 1.114 nan 8.300 nan 0.000 0.478 208 S N 2.704 117.787 115.700 -1.028 0.000 3.938 208 S HA -0.345 4.126 4.470 0.003 0.000 0.624 208 S C 1.515 175.861 174.600 -0.423 0.000 2.186 208 S CA 1.460 59.141 58.200 -0.866 0.000 4.144 208 S CB -1.488 60.924 63.200 -1.314 0.000 0.230 208 S HN 0.905 nan 8.310 nan 0.000 0.755 209 E N 1.155 121.056 120.200 -0.499 0.000 2.204 209 E HA -0.044 4.308 4.350 0.003 0.000 0.195 209 E C 2.368 178.387 176.600 -0.969 0.000 0.990 209 E CA 0.974 56.809 56.400 -0.941 0.000 0.821 209 E CB -0.438 28.807 29.700 -0.760 0.000 0.750 209 E HN 0.638 nan 8.360 nan 0.000 0.477 210 A N 1.806 124.295 122.820 -0.552 0.000 1.978 210 A HA -0.270 4.051 4.320 0.003 0.000 0.220 210 A C 2.060 179.501 177.584 -0.237 0.000 1.170 210 A CA 1.799 53.603 52.037 -0.390 0.000 0.636 210 A CB -0.403 18.483 19.000 -0.191 0.000 0.810 210 A HN 0.088 nan 8.150 nan 0.000 0.448 211 K N -0.913 119.367 120.400 -0.200 0.000 2.097 211 K HA -0.150 4.172 4.320 0.003 0.000 0.206 211 K C 1.730 178.385 176.600 0.092 0.000 1.049 211 K CA 1.912 58.198 56.287 -0.002 0.000 0.933 211 K CB -0.233 32.328 32.500 0.102 0.000 0.717 211 K HN 0.899 nan 8.250 nan 0.000 0.442 212 W N -2.100 119.182 121.300 -0.030 0.000 3.520 212 W HA 0.248 4.909 4.660 0.002 0.000 0.223 212 W C 1.464 177.963 176.519 -0.034 0.000 1.110 212 W CA -0.505 56.836 57.345 -0.007 0.000 1.552 212 W CB -0.371 29.095 29.460 0.011 0.000 0.775 212 W HN -0.147 nan 8.180 nan 0.000 0.794 213 R N 1.419 121.383 120.500 -0.894 0.000 2.090 213 R HA -0.059 4.283 4.340 0.003 0.000 0.228 213 R C 2.023 178.167 176.300 -0.260 0.000 1.110 213 R CA 2.249 57.814 56.100 -0.892 0.000 0.973 213 R CB -0.482 28.855 30.300 -1.605 0.000 0.869 213 R HN 0.010 nan 8.270 nan 0.000 0.440 214 T N 1.287 115.631 114.554 -0.349 0.000 2.833 214 T HA -0.067 4.285 4.350 0.003 0.000 0.269 214 T C 1.460 176.200 174.700 0.066 0.000 1.054 214 T CA 1.027 62.936 62.100 -0.318 0.000 1.135 214 T CB -0.242 68.235 68.868 -0.651 0.000 0.869 214 T HN 0.288 nan 8.240 nan 0.000 0.466 215 N N 1.006 119.809 118.700 0.171 0.000 2.223 215 N HA -0.105 4.637 4.740 0.003 0.000 0.185 215 N C 1.648 177.244 175.510 0.143 0.000 1.016 215 N CA 0.909 54.086 53.050 0.211 0.000 0.863 215 N CB -0.330 38.238 38.487 0.134 0.000 0.983 215 N HN 0.570 nan 8.380 nan 0.000 0.429 216 H N -0.957 118.241 119.070 0.213 0.000 2.457 216 H HA -0.062 4.496 4.556 0.004 0.000 0.294 216 H C 1.372 176.811 175.328 0.184 0.000 1.064 216 H CA 0.877 57.048 56.048 0.204 0.000 1.330 216 H CB -0.094 29.811 29.762 0.238 0.000 1.395 216 H HN 0.412 nan 8.280 nan 0.000 0.541 217 Y N 0.953 121.391 120.300 0.229 0.000 2.314 217 Y HA -0.101 4.450 4.550 0.003 0.000 0.293 217 Y C 2.739 178.876 175.900 0.395 0.000 1.129 217 Y CA 0.733 58.973 58.100 0.234 0.000 1.201 217 Y CB 0.222 38.707 38.460 0.041 0.000 0.999 217 Y HN 0.012 nan 8.280 nan 0.000 0.541 218 K N 0.250 120.976 120.400 0.543 0.000 2.062 218 K HA -0.132 4.190 4.320 0.003 0.000 0.205 218 K C 0.977 177.674 176.600 0.161 0.000 1.051 218 K CA 1.550 58.012 56.287 0.291 0.000 0.941 218 K CB 0.049 32.613 32.500 0.107 0.000 0.719 218 K HN 0.259 nan 8.250 nan 0.000 0.440 219 N N 0.259 119.048 118.700 0.148 0.000 2.325 219 N HA 0.045 4.786 4.740 0.003 0.000 0.182 219 N C -0.255 175.309 175.510 0.089 0.000 1.088 219 N CA 0.312 53.415 53.050 0.089 0.000 0.879 219 N CB 0.612 39.134 38.487 0.058 0.000 0.983 219 N HN 0.121 nan 8.380 nan 0.000 0.471 220 R N -0.280 120.288 120.500 0.114 0.000 2.867 220 R HA 0.474 4.815 4.340 0.003 0.000 0.268 220 R C -1.151 175.183 176.300 0.058 0.000 1.014 220 R CA -0.824 55.326 56.100 0.084 0.000 0.946 220 R CB 1.104 31.469 30.300 0.109 0.000 1.208 220 R HN -0.179 nan 8.270 nan 0.000 0.477 221 N N -0.091 118.625 118.700 0.026 0.000 2.594 221 N HA 0.496 5.238 4.740 0.003 0.000 0.280 221 N C -1.461 174.037 175.510 -0.020 0.000 1.156 221 N CA -0.113 52.943 53.050 0.009 0.000 0.831 221 N CB 1.890 40.395 38.487 0.031 0.000 1.379 221 N HN 0.853 nan 8.380 nan 0.000 0.536 222 G N 0.966 109.727 108.800 -0.066 0.000 2.340 222 G HA2 0.186 4.148 3.960 0.003 0.000 0.299 222 G HA3 0.186 4.148 3.960 0.003 0.000 0.299 222 G C -1.551 173.240 174.900 -0.183 0.000 1.291 222 G CA -0.691 44.359 45.100 -0.082 0.000 0.841 222 G HN 0.280 nan 8.290 nan 0.000 0.500 223 E N 0.790 120.894 120.200 -0.161 0.000 1.774 223 E HA 0.280 4.632 4.350 0.003 0.000 0.265 223 E C 1.204 177.587 176.600 -0.362 0.000 1.207 223 E CA -0.206 56.056 56.400 -0.230 0.000 1.054 223 E CB -0.482 29.164 29.700 -0.090 0.000 1.074 223 E HN 0.362 nan 8.360 nan 0.000 0.433 224 L N 3.007 123.835 121.223 -0.659 0.000 2.552 224 L HA 0.049 4.391 4.340 0.003 0.000 0.227 224 L C 0.104 176.710 176.870 -0.440 0.000 1.146 224 L CA 0.337 54.846 54.840 -0.552 0.000 0.858 224 L CB -0.039 41.739 42.059 -0.469 0.000 0.969 224 L HN 0.464 nan 8.230 nan 0.000 0.451 225 Y N 0.134 120.169 120.300 -0.441 0.000 2.542 225 Y HA 0.241 4.793 4.550 0.003 0.000 0.316 225 Y C -2.149 173.680 175.900 -0.118 0.000 1.107 225 Y CA -2.097 55.850 58.100 -0.254 0.000 1.233 225 Y CB 0.890 39.381 38.460 0.053 0.000 1.111 225 Y HN -0.120 nan 8.280 nan 0.000 0.613 226 P HA 0.017 nan 4.420 nan 0.000 0.257 226 P C 1.306 178.408 177.300 -0.329 0.000 1.241 226 P CA 0.918 63.903 63.100 -0.192 0.000 0.816 226 P CB 0.296 31.904 31.700 -0.154 0.000 1.150 227 T N -3.848 110.398 114.554 -0.515 0.000 2.942 227 T HA -0.123 4.229 4.350 0.003 0.000 0.265 227 T C 1.792 176.141 174.700 -0.585 0.000 1.062 227 T CA 0.985 62.677 62.100 -0.680 0.000 1.139 227 T CB -1.200 67.320 68.868 -0.581 0.000 0.883 227 T HN 0.085 nan 8.240 nan 0.000 0.468 228 H N 1.165 120.068 119.070 -0.277 0.000 2.389 228 H HA 0.158 4.716 4.556 0.003 0.000 0.299 228 H C 2.629 177.980 175.328 0.039 0.000 1.081 228 H CA 1.378 57.388 56.048 -0.064 0.000 1.345 228 H CB -0.769 29.043 29.762 0.085 0.000 1.393 228 H HN 0.578 nan 8.280 nan 0.000 0.520 229 G N -0.207 108.644 108.800 0.085 0.000 2.411 229 G HA2 -0.114 3.848 3.960 0.003 0.000 0.213 229 G HA3 -0.114 3.848 3.960 0.003 0.000 0.213 229 G C 1.867 176.800 174.900 0.054 0.000 1.166 229 G CA 0.638 45.800 45.100 0.103 0.000 0.802 229 G HN 0.333 nan 8.290 nan 0.000 0.533 230 V N 1.274 121.078 119.914 -0.183 0.000 2.591 230 V HA 0.119 4.241 4.120 0.003 0.000 0.249 230 V C 2.865 178.723 176.094 -0.393 0.000 1.053 230 V CA 2.111 64.249 62.300 -0.270 0.000 1.068 230 V CB -0.495 31.120 31.823 -0.346 0.000 0.689 230 V HN 0.345 nan 8.190 nan 0.000 0.462 231 G N 0.532 108.922 108.800 -0.684 0.000 2.514 231 G HA2 -0.229 3.733 3.960 0.003 0.000 0.217 231 G HA3 -0.229 3.733 3.960 0.003 0.000 0.217 231 G C -0.177 174.535 174.900 -0.313 0.000 1.198 231 G CA 1.285 45.941 45.100 -0.739 0.000 0.780 231 G HN 0.507 nan 8.290 nan 0.000 0.565 232 P HA -0.086 nan 4.420 nan 0.000 0.215 232 P C 2.078 179.270 177.300 -0.179 0.000 1.157 232 P CA 0.896 63.844 63.100 -0.252 0.000 0.874 232 P CB -0.162 31.320 31.700 -0.364 0.000 0.790 233 L N -2.246 118.910 121.223 -0.111 0.000 2.093 233 L HA -0.201 4.141 4.340 0.003 0.000 0.208 233 L C 2.608 179.469 176.870 -0.016 0.000 1.085 233 L CA 1.472 56.274 54.840 -0.064 0.000 0.755 233 L CB -1.135 40.903 42.059 -0.036 0.000 0.904 233 L HN 0.087 nan 8.230 nan 0.000 0.435 234 H N 0.502 119.525 119.070 -0.078 0.000 2.289 234 H HA -0.223 4.335 4.556 0.003 0.000 0.296 234 H C 2.402 177.726 175.328 -0.007 0.000 1.091 234 H CA 2.643 58.708 56.048 0.028 0.000 1.274 234 H CB 0.041 29.917 29.762 0.191 0.000 1.364 234 H HN 0.384 nan 8.280 nan 0.000 0.490 235 T N -2.085 112.511 114.554 0.070 0.000 2.867 235 T HA -0.136 4.216 4.350 0.003 0.000 0.268 235 T C 2.059 176.735 174.700 -0.040 0.000 1.057 235 T CA 1.537 63.617 62.100 -0.033 0.000 1.136 235 T CB -0.219 68.470 68.868 -0.298 0.000 0.874 235 T HN 0.354 nan 8.240 nan 0.000 0.466 236 M N 0.023 119.580 119.600 -0.073 0.000 2.334 236 M HA 0.336 4.818 4.480 0.003 0.000 0.266 236 M C 2.031 178.296 176.300 -0.058 0.000 1.082 236 M CA 1.141 56.393 55.300 -0.080 0.000 1.141 236 M CB -0.193 32.324 32.600 -0.139 0.000 1.380 236 M HN 0.204 nan 8.290 nan 0.000 0.440 237 M N -0.333 119.234 119.600 -0.056 0.000 2.428 237 M HA 0.049 4.531 4.480 0.003 0.000 0.239 237 M C -0.546 175.728 176.300 -0.044 0.000 1.121 237 M CA 0.213 55.489 55.300 -0.039 0.000 1.019 237 M CB 0.387 32.967 32.600 -0.034 0.000 1.485 237 M HN 0.090 nan 8.290 nan 0.000 0.484 238 D N 1.257 121.617 120.400 -0.066 0.000 2.746 238 D HA -0.142 4.500 4.640 0.003 0.000 0.236 238 D C -0.519 175.701 176.300 -0.133 0.000 1.129 238 D CA 0.512 54.473 54.000 -0.065 0.000 0.691 238 D CB -1.053 39.749 40.800 0.002 0.000 1.077 238 D HN 0.216 nan 8.370 nan 0.000 0.432 239 I N 1.148 121.513 120.570 -0.341 0.000 2.618 239 I HA -0.039 4.133 4.170 0.003 0.000 0.284 239 I C 1.620 177.510 176.117 -0.379 0.000 1.146 239 I CA 0.161 61.217 61.300 -0.407 0.000 1.425 239 I CB 0.156 37.871 38.000 -0.475 0.000 1.383 239 I HN 0.122 nan 8.210 nan 0.000 0.562 240 N N 4.323 122.974 118.700 -0.083 0.000 2.815 240 N HA -0.214 4.528 4.740 0.003 0.000 0.247 240 N C 0.051 175.632 175.510 0.118 0.000 1.030 240 N CA 0.882 53.980 53.050 0.080 0.000 0.881 240 N CB -0.541 38.014 38.487 0.114 0.000 1.134 240 N HN 0.547 nan 8.380 nan 0.000 0.582 241 R N -0.501 120.047 120.500 0.080 0.000 2.718 241 R HA 0.508 4.850 4.340 0.003 0.000 0.307 241 R C 1.259 177.604 176.300 0.076 0.000 1.244 241 R CA 0.309 56.451 56.100 0.070 0.000 1.348 241 R CB 0.006 30.337 30.300 0.050 0.000 1.304 241 R HN 0.264 nan 8.270 nan 0.000 0.663 242 G N 0.194 109.083 108.800 0.148 0.000 2.211 242 G HA2 -0.247 3.715 3.960 0.003 0.000 0.201 242 G HA3 -0.247 3.715 3.960 0.003 0.000 0.201 242 G C 0.027 175.101 174.900 0.290 0.000 0.997 242 G CA -0.120 45.061 45.100 0.134 0.000 0.652 242 G HN 0.416 nan 8.290 nan 0.000 0.500 243 N N -0.102 118.779 118.700 0.301 0.000 2.647 243 N HA 0.836 5.578 4.740 0.003 0.000 0.266 243 N C -0.330 175.135 175.510 -0.075 0.000 1.373 243 N CA -0.180 52.968 53.050 0.163 0.000 0.807 243 N CB 1.808 40.333 38.487 0.063 0.000 1.513 243 N HN 0.816 nan 8.380 nan 0.000 0.505 244 R N -0.370 119.921 120.500 -0.350 0.000 2.747 244 R HA 0.535 4.877 4.340 0.003 0.000 0.272 244 R C -1.323 174.832 176.300 -0.241 0.000 1.032 244 R CA -0.845 55.016 56.100 -0.398 0.000 0.896 244 R CB 0.515 30.321 30.300 -0.824 0.000 1.253 244 R HN 0.279 nan 8.270 nan 0.000 0.461 245 L N 2.693 123.827 121.223 -0.149 0.000 2.290 245 L HA 0.324 4.666 4.340 0.003 0.000 0.284 245 L C 0.780 177.599 176.870 -0.085 0.000 1.078 245 L CA -0.607 54.197 54.840 -0.060 0.000 0.815 245 L CB 1.008 43.085 42.059 0.030 0.000 1.162 245 L HN 0.610 nan 8.230 nan 0.000 0.435 246 L N 3.304 124.490 121.223 -0.061 0.000 2.121 246 L HA 0.181 4.523 4.340 0.003 0.000 0.200 246 L C 0.912 177.769 176.870 -0.021 0.000 1.077 246 L CA 0.739 55.547 54.840 -0.053 0.000 0.766 246 L CB -0.113 41.917 42.059 -0.047 0.000 0.931 246 L HN 0.712 nan 8.230 nan 0.000 0.452 247 R N 0.129 120.627 120.500 -0.002 0.000 2.733 247 R HA 0.652 4.994 4.340 0.003 0.000 0.272 247 R C -1.854 174.462 176.300 0.028 0.000 1.029 247 R CA -0.828 55.281 56.100 0.015 0.000 0.888 247 R CB 1.700 32.008 30.300 0.013 0.000 1.251 247 R HN -0.035 nan 8.270 nan 0.000 0.464 248 L N -2.293 118.954 121.223 0.039 0.000 2.491 248 L HA 0.848 5.190 4.340 0.003 0.000 0.254 248 L C -0.947 175.962 176.870 0.065 0.000 1.048 248 L CA -0.780 54.089 54.840 0.049 0.000 0.855 248 L CB 2.088 44.178 42.059 0.051 0.000 1.466 248 L HN 0.787 nan 8.230 nan 0.000 0.409 249 S N -0.017 115.734 115.700 0.085 0.000 2.572 249 S HA 0.845 5.317 4.470 0.003 0.000 0.274 249 S C -1.316 173.394 174.600 0.184 0.000 1.150 249 S CA -0.271 58.012 58.200 0.138 0.000 0.944 249 S CB 1.449 64.749 63.200 0.166 0.000 1.071 249 S HN 0.843 nan 8.310 nan 0.000 0.479 250 S N 3.533 119.361 115.700 0.215 0.000 2.519 250 S HA 0.723 5.195 4.470 0.003 0.000 0.309 250 S C -1.523 173.270 174.600 0.321 0.000 1.100 250 S CA -0.383 57.949 58.200 0.220 0.000 1.059 250 S CB 0.466 63.727 63.200 0.101 0.000 1.008 250 S HN 0.565 nan 8.310 nan 0.000 0.478 251 F N 2.051 122.012 119.950 0.019 0.000 2.469 251 F HA 0.713 5.242 4.527 0.003 0.000 0.332 251 F C 0.408 176.224 175.800 0.025 0.000 1.103 251 F CA -1.112 56.900 58.000 0.021 0.000 0.979 251 F CB 1.526 40.538 39.000 0.020 0.000 1.137 251 F HN 0.596 nan 8.300 nan 0.000 0.463 252 A N 2.104 124.995 122.820 0.118 0.000 2.331 252 A HA 0.659 4.981 4.320 0.003 0.000 0.320 252 A C -0.133 177.503 177.584 0.087 0.000 1.138 252 A CA -0.518 51.573 52.037 0.091 0.000 0.790 252 A CB 0.847 19.876 19.000 0.047 0.000 1.206 252 A HN 0.779 nan 8.150 nan 0.000 0.470 253 S N 2.140 117.896 115.700 0.094 0.000 2.634 253 S HA 0.390 4.862 4.470 0.003 0.000 0.261 253 S C 0.372 175.014 174.600 0.071 0.000 1.271 253 S CA -0.251 57.998 58.200 0.080 0.000 0.985 253 S CB 0.248 63.492 63.200 0.074 0.000 0.968 253 S HN 0.907 nan 8.310 nan 0.000 0.568 254 K N -0.017 120.422 120.400 0.065 0.000 2.336 254 K HA 0.467 4.788 4.320 0.003 0.000 0.262 254 K C -0.286 176.365 176.600 0.086 0.000 0.992 254 K CA -0.341 55.988 56.287 0.070 0.000 0.927 254 K CB 0.079 32.616 32.500 0.061 0.000 0.956 254 K HN 0.688 nan 8.250 nan 0.000 0.495 255 A N 1.933 124.819 122.820 0.108 0.000 2.260 255 A HA 0.351 4.672 4.320 0.003 0.000 0.314 255 A C 0.124 177.793 177.584 0.141 0.000 1.257 255 A CA -0.883 51.236 52.037 0.137 0.000 0.871 255 A CB 0.675 19.799 19.000 0.207 0.000 1.166 255 A HN 0.805 nan 8.150 nan 0.000 0.522 256 R N 2.078 122.647 120.500 0.114 0.000 2.646 256 R HA 0.095 4.437 4.340 0.003 0.000 0.226 256 R C 1.778 178.135 176.300 0.095 0.000 0.928 256 R CA 0.953 57.127 56.100 0.124 0.000 1.010 256 R CB -0.114 30.240 30.300 0.089 0.000 1.516 256 R HN 0.774 nan 8.270 nan 0.000 0.621 257 G N 1.366 110.182 108.800 0.028 0.000 2.421 257 G HA2 -0.104 3.858 3.960 0.003 0.000 0.217 257 G HA3 -0.104 3.858 3.960 0.003 0.000 0.217 257 G C 1.440 176.290 174.900 -0.082 0.000 1.143 257 G CA 0.234 45.316 45.100 -0.030 0.000 0.784 257 G HN 0.055 nan 8.290 nan 0.000 0.541 258 L N -0.398 120.721 121.223 -0.174 0.000 2.109 258 L HA -0.004 4.338 4.340 0.003 0.000 0.207 258 L C 2.608 179.393 176.870 -0.142 0.000 1.086 258 L CA 1.294 55.914 54.840 -0.366 0.000 0.760 258 L CB -0.518 40.931 42.059 -1.018 0.000 0.910 258 L HN 0.290 nan 8.230 nan 0.000 0.437 259 H N 0.818 119.905 119.070 0.028 0.000 2.353 259 H HA -0.206 4.352 4.556 0.003 0.000 0.300 259 H C 2.277 177.627 175.328 0.038 0.000 1.090 259 H CA 1.935 58.084 56.048 0.169 0.000 1.327 259 H CB 0.094 29.994 29.762 0.231 0.000 1.383 259 H HN 0.070 nan 8.280 nan 0.000 0.508 260 K N -1.006 119.327 120.400 -0.112 0.000 2.097 260 K HA -0.220 4.102 4.320 0.003 0.000 0.206 260 K C 2.059 178.566 176.600 -0.154 0.000 1.049 260 K CA 1.491 57.676 56.287 -0.170 0.000 0.933 260 K CB -0.381 32.091 32.500 -0.047 0.000 0.717 260 K HN 0.374 nan 8.250 nan 0.000 0.442 261 Y N 1.253 121.404 120.300 -0.249 0.000 2.200 261 Y HA -0.144 4.408 4.550 0.003 0.000 0.290 261 Y C 1.721 177.419 175.900 -0.337 0.000 1.137 261 Y CA 1.497 59.432 58.100 -0.274 0.000 1.163 261 Y CB -0.085 38.191 38.460 -0.305 0.000 0.988 261 Y HN 0.007 nan 8.280 nan 0.000 0.518 262 I N -1.139 119.197 120.570 -0.391 0.000 2.286 262 I HA -0.296 3.876 4.170 0.003 0.000 0.248 262 I C 2.153 178.055 176.117 -0.358 0.000 1.115 262 I CA 1.181 62.203 61.300 -0.464 0.000 1.392 262 I CB -0.433 37.378 38.000 -0.315 0.000 1.065 262 I HN 0.077 nan 8.210 nan 0.000 0.418 263 V N 0.476 120.195 119.914 -0.326 0.000 2.379 263 V HA -0.240 3.882 4.120 0.003 0.000 0.245 263 V C 1.938 177.898 176.094 -0.224 0.000 1.044 263 V CA 1.801 63.949 62.300 -0.254 0.000 1.036 263 V CB -0.620 31.023 31.823 -0.299 0.000 0.664 263 V HN 0.371 nan 8.190 nan 0.000 0.453 264 D N -0.379 119.868 120.400 -0.256 0.000 2.178 264 D HA -0.102 4.539 4.640 0.003 0.000 0.202 264 D C 2.203 178.346 176.300 -0.261 0.000 0.974 264 D CA 0.947 54.815 54.000 -0.220 0.000 0.841 264 D CB -0.049 40.638 40.800 -0.188 0.000 0.953 264 D HN 0.274 nan 8.370 nan 0.000 0.478 265 K N -0.186 119.978 120.400 -0.395 0.000 2.078 265 K HA 0.096 4.417 4.320 0.003 0.000 0.203 265 K C 1.533 177.983 176.600 -0.250 0.000 1.043 265 K CA 0.835 56.886 56.287 -0.394 0.000 0.960 265 K CB 0.278 32.378 32.500 -0.667 0.000 0.761 265 K HN 0.131 nan 8.250 nan 0.000 0.448 266 G N 0.234 108.889 108.800 -0.242 0.000 3.863 266 G HA2 0.385 4.347 3.960 0.003 0.000 0.290 266 G HA3 0.385 4.347 3.960 0.003 0.000 0.290 266 G C 0.147 175.024 174.900 -0.039 0.000 1.018 266 G CA 0.235 45.265 45.100 -0.117 0.000 0.824 266 G HN 0.468 nan 8.290 nan 0.000 0.507 267 G N 0.239 108.993 108.800 -0.077 0.000 2.846 267 G HA2 -0.223 3.738 3.960 0.003 0.000 0.660 267 G HA3 -0.223 3.738 3.960 0.003 0.000 0.660 267 G C 0.535 175.429 174.900 -0.010 0.000 1.464 267 G CA -0.106 44.970 45.100 -0.039 0.000 0.891 267 G HN 0.121 nan 8.290 nan 0.000 0.552 268 E N -0.176 120.023 120.200 -0.003 0.000 2.274 268 E HA -0.048 4.304 4.350 0.003 0.000 0.194 268 E C 2.616 179.252 176.600 0.059 0.000 0.996 268 E CA 1.162 57.578 56.400 0.028 0.000 0.840 268 E CB -0.093 29.622 29.700 0.024 0.000 0.772 268 E HN 0.401 nan 8.360 nan 0.000 0.491 269 S N -0.101 115.628 115.700 0.048 0.000 2.522 269 S HA -0.060 4.412 4.470 0.003 0.000 0.227 269 S C 0.737 175.367 174.600 0.049 0.000 0.986 269 S CA 0.043 58.265 58.200 0.038 0.000 0.929 269 S CB -0.157 63.050 63.200 0.013 0.000 0.769 269 S HN 0.319 nan 8.310 nan 0.000 0.529 270 H N 2.004 121.080 119.070 0.011 0.000 2.815 270 H HA 0.061 4.619 4.556 0.003 0.000 0.350 270 H C -1.787 173.569 175.328 0.047 0.000 1.080 270 H CA -1.164 54.900 56.048 0.026 0.000 1.433 270 H CB 1.083 30.860 29.762 0.024 0.000 1.432 270 H HN -0.023 nan 8.280 nan 0.000 0.592 271 P HA -0.135 nan 4.420 nan 0.000 0.218 271 P C 0.947 178.386 177.300 0.232 0.000 1.148 271 P CA 1.065 64.220 63.100 0.091 0.000 0.822 271 P CB 0.409 32.116 31.700 0.012 0.000 0.784 272 N N -0.597 118.382 118.700 0.466 0.000 2.459 272 N HA -0.029 4.713 4.740 0.003 0.000 0.181 272 N C 1.503 177.188 175.510 0.291 0.000 1.046 272 N CA 0.926 54.218 53.050 0.404 0.000 0.904 272 N CB -0.663 38.105 38.487 0.467 0.000 0.964 272 N HN 0.084 nan 8.380 nan 0.000 0.444 273 A N 0.150 123.123 122.820 0.255 0.000 2.172 273 A HA -0.060 4.261 4.320 0.003 0.000 0.216 273 A C 2.104 179.827 177.584 0.232 0.000 1.154 273 A CA 1.148 53.349 52.037 0.273 0.000 0.701 273 A CB -0.112 19.013 19.000 0.208 0.000 0.789 273 A HN 0.052 nan 8.150 nan 0.000 0.465 274 K N -0.781 119.693 120.400 0.123 0.000 2.361 274 K HA 0.136 4.457 4.320 0.003 0.000 0.194 274 K C 0.457 177.016 176.600 -0.069 0.000 1.032 274 K CA 0.239 56.540 56.287 0.023 0.000 1.048 274 K CB 0.296 32.812 32.500 0.026 0.000 0.842 274 K HN 0.264 nan 8.250 nan 0.000 0.526 275 V N 1.664 121.509 119.914 -0.115 0.000 2.488 275 V HA 0.202 4.324 4.120 0.003 0.000 0.277 275 V C -0.663 175.103 176.094 -0.548 0.000 1.046 275 V CA -0.593 61.493 62.300 -0.356 0.000 0.986 275 V CB 1.138 32.647 31.823 -0.524 0.000 0.989 275 V HN 0.192 nan 8.190 nan 0.000 0.475 276 E N 6.534 126.496 120.200 -0.398 0.000 2.180 276 E HA 0.320 4.672 4.350 0.003 0.000 0.283 276 E C -1.143 175.276 176.600 -0.301 0.000 1.061 276 E CA -0.186 56.050 56.400 -0.274 0.000 0.861 276 E CB 0.475 30.096 29.700 -0.132 0.000 1.056 276 E HN 0.760 nan 8.360 nan 0.000 0.407 277 W N 4.543 125.868 121.300 0.041 0.000 2.316 277 W HA 0.319 4.981 4.660 0.004 0.000 0.311 277 W C 1.335 177.893 176.519 0.065 0.000 1.217 277 W CA -0.516 56.871 57.345 0.070 0.000 1.199 277 W CB 0.968 30.488 29.460 0.101 0.000 1.202 277 W HN 0.576 nan 8.180 nan 0.000 0.528 278 K N 0.957 121.529 120.400 0.287 0.000 2.262 278 K HA -0.079 4.243 4.320 0.003 0.000 0.200 278 K C 0.730 177.431 176.600 0.169 0.000 1.049 278 K CA 0.385 56.775 56.287 0.171 0.000 0.979 278 K CB 0.227 32.798 32.500 0.117 0.000 0.773 278 K HN 0.344 nan 8.250 nan 0.000 0.474 279 Q N 1.025 120.956 119.800 0.219 0.000 2.286 279 Q HA 0.131 4.472 4.340 0.003 0.000 0.265 279 Q C -0.467 175.632 176.000 0.165 0.000 1.080 279 Q CA -0.017 55.870 55.803 0.140 0.000 0.906 279 Q CB 0.859 29.630 28.738 0.055 0.000 1.227 279 Q HN 0.262 nan 8.270 nan 0.000 0.409 280 G N 3.645 112.517 108.800 0.120 0.000 2.491 280 G HA2 -0.048 3.914 3.960 0.003 0.000 0.238 280 G HA3 -0.048 3.914 3.960 0.003 0.000 0.238 280 G C 0.119 175.094 174.900 0.124 0.000 1.277 280 G CA -0.429 44.739 45.100 0.114 0.000 0.851 280 G HN 0.794 nan 8.290 nan 0.000 0.573 281 D N -0.066 120.393 120.400 0.098 0.000 2.144 281 D HA -0.095 4.547 4.640 0.003 0.000 0.199 281 D C 0.985 177.322 176.300 0.062 0.000 0.984 281 D CA 1.176 55.219 54.000 0.071 0.000 0.834 281 D CB 0.225 41.047 40.800 0.036 0.000 0.955 281 D HN 0.103 nan 8.370 nan 0.000 0.465 282 I N 1.363 121.975 120.570 0.070 0.000 2.418 282 I HA 0.211 4.383 4.170 0.003 0.000 0.287 282 I C -0.386 175.792 176.117 0.101 0.000 1.008 282 I CA -0.637 60.705 61.300 0.069 0.000 1.104 282 I CB 2.015 40.041 38.000 0.043 0.000 1.264 282 I HN -0.377 nan 8.210 nan 0.000 0.438 283 V N 5.660 125.651 119.914 0.128 0.000 2.409 283 V HA 0.484 4.605 4.120 0.003 0.000 0.291 283 V C 0.239 176.401 176.094 0.114 0.000 1.020 283 V CA -0.466 61.909 62.300 0.125 0.000 0.848 283 V CB 2.103 33.993 31.823 0.111 0.000 0.990 283 V HN 0.885 nan 8.190 nan 0.000 0.430 284 T N 0.845 115.465 114.554 0.111 0.000 2.855 284 T HA 0.703 5.055 4.350 0.003 0.000 0.281 284 T C -0.311 174.442 174.700 0.088 0.000 1.007 284 T CA -0.677 61.470 62.100 0.079 0.000 1.009 284 T CB 1.740 70.635 68.868 0.045 0.000 0.983 284 T HN 0.499 nan 8.240 nan 0.000 0.455 285 T N 3.010 117.600 114.554 0.059 0.000 2.890 285 T HA 0.358 4.710 4.350 0.003 0.000 0.295 285 T C -0.530 174.194 174.700 0.039 0.000 0.993 285 T CA -0.713 61.422 62.100 0.059 0.000 0.979 285 T CB 1.368 70.264 68.868 0.047 0.000 0.967 285 T HN 0.657 nan 8.240 nan 0.000 0.441 286 Q N 2.724 122.547 119.800 0.039 0.000 2.243 286 Q HA 0.634 4.976 4.340 0.003 0.000 0.252 286 Q C -0.581 175.442 176.000 0.038 0.000 0.909 286 Q CA -0.440 55.382 55.803 0.032 0.000 0.922 286 Q CB 1.699 30.445 28.738 0.014 0.000 1.215 286 Q HN 0.596 nan 8.270 nan 0.000 0.427 287 I N 1.996 122.588 120.570 0.038 0.000 2.499 287 I HA 0.194 4.366 4.170 0.003 0.000 0.288 287 I C -0.672 175.463 176.117 0.031 0.000 1.048 287 I CA -0.930 60.390 61.300 0.034 0.000 1.062 287 I CB 2.113 40.133 38.000 0.033 0.000 1.238 287 I HN 0.454 nan 8.210 nan 0.000 0.426 288 Q N 4.133 123.945 119.800 0.020 0.000 2.261 288 Q HA 0.440 4.782 4.340 0.003 0.000 0.252 288 Q C -1.198 174.801 176.000 -0.002 0.000 0.915 288 Q CA -0.041 55.768 55.803 0.010 0.000 0.915 288 Q CB 1.373 30.109 28.738 -0.003 0.000 1.204 288 Q HN 0.713 nan 8.270 nan 0.000 0.421 289 C N 2.327 121.628 119.300 0.001 0.000 2.399 289 C HA 0.271 4.733 4.460 0.003 0.000 0.348 289 C C 1.408 176.399 174.990 0.002 0.000 1.183 289 C CA -0.434 58.582 59.018 -0.003 0.000 2.023 289 C CB 0.817 28.565 27.740 0.013 0.000 2.361 289 C HN 1.157 nan 8.230 nan 0.000 0.521 290 H N 1.474 120.484 119.070 -0.100 0.000 2.353 290 H HA -0.063 4.495 4.556 0.003 0.000 0.300 290 H C 1.264 176.600 175.328 0.012 0.000 1.090 290 H CA 1.905 57.907 56.048 -0.077 0.000 1.327 290 H CB 0.234 29.887 29.762 -0.183 0.000 1.383 290 H HN 0.592 nan 8.280 nan 0.000 0.508 291 N N -0.274 118.539 118.700 0.188 0.000 2.362 291 N HA 0.116 4.857 4.740 0.003 0.000 0.211 291 N C 0.839 176.392 175.510 0.071 0.000 1.170 291 N CA 0.835 53.979 53.050 0.156 0.000 0.828 291 N CB 0.805 39.392 38.487 0.166 0.000 1.034 291 N HN 0.661 nan 8.380 nan 0.000 0.475 292 G N 0.073 108.892 108.800 0.031 0.000 2.232 292 G HA2 -0.268 3.694 3.960 0.003 0.000 0.226 292 G HA3 -0.268 3.694 3.960 0.003 0.000 0.226 292 G C 0.003 174.926 174.900 0.037 0.000 0.996 292 G CA -0.262 44.851 45.100 0.021 0.000 0.626 292 G HN 0.406 nan 8.290 nan 0.000 0.509 293 E N 1.125 121.354 120.200 0.047 0.000 2.409 293 E HA 0.533 4.885 4.350 0.003 0.000 0.257 293 E C 0.749 177.388 176.600 0.066 0.000 1.150 293 E CA 0.740 57.177 56.400 0.062 0.000 0.942 293 E CB 0.684 30.414 29.700 0.049 0.000 0.979 293 E HN 0.588 nan 8.360 nan 0.000 0.447 294 T N -1.563 113.057 114.554 0.111 0.000 2.900 294 T HA 0.747 5.099 4.350 0.003 0.000 0.295 294 T C -0.435 174.323 174.700 0.097 0.000 1.044 294 T CA -0.846 61.329 62.100 0.125 0.000 0.995 294 T CB 0.641 69.613 68.868 0.174 0.000 1.072 294 T HN 0.311 nan 8.240 nan 0.000 0.473 295 I N 1.670 122.266 120.570 0.043 0.000 2.582 295 I HA 0.570 4.742 4.170 0.003 0.000 0.292 295 I C -1.049 175.070 176.117 0.003 0.000 1.066 295 I CA -1.319 59.961 61.300 -0.033 0.000 1.053 295 I CB 2.608 40.594 38.000 -0.023 0.000 1.241 295 I HN 0.479 nan 8.210 nan 0.000 0.421 296 V N 6.682 126.581 119.914 -0.026 0.000 2.444 296 V HA 0.471 4.593 4.120 0.003 0.000 0.294 296 V C -0.063 176.024 176.094 -0.012 0.000 1.022 296 V CA -0.525 61.782 62.300 0.011 0.000 0.850 296 V CB 1.590 33.446 31.823 0.055 0.000 0.992 296 V HN 0.465 nan 8.190 nan 0.000 0.426 297 L N 3.589 124.813 121.223 0.001 0.000 2.352 297 L HA 0.794 5.136 4.340 0.003 0.000 0.269 297 L C 0.106 176.987 176.870 0.018 0.000 1.034 297 L CA -0.320 54.521 54.840 0.001 0.000 0.806 297 L CB 1.939 44.002 42.059 0.005 0.000 1.244 297 L HN 0.551 nan 8.230 nan 0.000 0.447 298 T N -0.290 114.276 114.554 0.020 0.000 3.011 298 T HA 0.238 4.589 4.350 0.003 0.000 0.303 298 T C -1.034 173.719 174.700 0.089 0.000 0.997 298 T CA -0.473 61.648 62.100 0.037 0.000 1.007 298 T CB 0.930 69.788 68.868 -0.017 0.000 1.017 298 T HN 0.453 nan 8.240 nan 0.000 0.443 299 H N 3.006 122.094 119.070 0.029 0.000 2.519 299 H HA 0.450 5.008 4.556 0.003 0.000 0.316 299 H C -1.332 174.018 175.328 0.037 0.000 1.065 299 H CA -0.195 55.894 56.048 0.068 0.000 1.264 299 H CB 1.040 30.846 29.762 0.073 0.000 1.413 299 H HN 0.547 nan 8.280 nan 0.000 0.465 300 D N 4.155 124.360 120.400 -0.325 0.000 2.337 300 D HA 0.037 4.679 4.640 0.003 0.000 0.238 300 D C 0.241 176.341 176.300 -0.333 0.000 1.331 300 D CA -0.276 53.579 54.000 -0.242 0.000 0.967 300 D CB 0.552 41.252 40.800 -0.166 0.000 1.382 300 D HN 0.688 nan 8.370 nan 0.000 0.549 301 T N -1.351 113.022 114.554 -0.302 0.000 3.087 301 T HA 0.143 4.495 4.350 0.003 0.000 0.283 301 T C 0.808 175.374 174.700 -0.225 0.000 0.956 301 T CA 0.248 62.188 62.100 -0.267 0.000 0.894 301 T CB -0.080 68.684 68.868 -0.173 0.000 1.160 301 T HN 0.123 nan 8.240 nan 0.000 0.532 302 S N 1.071 116.677 115.700 -0.157 0.000 2.651 302 S HA 0.624 5.096 4.470 0.003 0.000 0.246 302 S C -0.129 174.367 174.600 -0.174 0.000 1.039 302 S CA -0.725 57.355 58.200 -0.199 0.000 1.013 302 S CB -0.253 62.869 63.200 -0.130 0.000 0.861 302 S HN 0.455 nan 8.310 nan 0.000 0.485 303 L N 1.421 122.546 121.223 -0.164 0.000 2.393 303 L HA 0.505 4.847 4.340 0.003 0.000 0.260 303 L C -0.536 176.260 176.870 -0.123 0.000 1.002 303 L CA -1.327 53.441 54.840 -0.121 0.000 0.818 303 L CB 2.106 44.116 42.059 -0.080 0.000 1.369 303 L HN 0.188 nan 8.230 nan 0.000 0.412 304 Q N 2.120 121.868 119.800 -0.086 0.000 2.315 304 Q HA 0.419 4.761 4.340 0.003 0.000 0.289 304 Q C -0.778 175.190 176.000 -0.053 0.000 1.044 304 Q CA 0.203 55.969 55.803 -0.062 0.000 0.920 304 Q CB 0.532 29.251 28.738 -0.032 0.000 1.214 304 Q HN 0.584 nan 8.270 nan 0.000 0.392 305 R N -0.058 120.418 120.500 -0.040 0.000 3.321 305 R HA 0.452 4.794 4.340 0.003 0.000 0.271 305 R C -2.985 173.321 176.300 0.010 0.000 0.994 305 R CA -1.522 54.563 56.100 -0.025 0.000 0.920 305 R CB -0.803 29.463 30.300 -0.057 0.000 1.271 305 R HN 0.501 nan 8.270 nan 0.000 0.531 306 P HA 0.037 nan 4.420 nan 0.000 0.272 306 P C -1.304 176.063 177.300 0.111 0.000 1.230 306 P CA -0.430 62.733 63.100 0.104 0.000 0.788 306 P CB 0.226 32.011 31.700 0.140 0.000 0.949 307 Y N 2.311 122.637 120.300 0.044 0.000 2.496 307 Y HA 0.185 4.737 4.550 0.003 0.000 0.334 307 Y C 0.259 176.183 175.900 0.040 0.000 1.080 307 Y CA 0.525 58.620 58.100 -0.008 0.000 1.355 307 Y CB 0.096 38.502 38.460 -0.090 0.000 1.193 307 Y HN 0.319 nan 8.280 nan 0.000 0.523 308 N N 6.610 125.088 118.700 -0.369 0.000 2.718 308 N HA 0.063 4.805 4.740 0.003 0.000 0.260 308 N C -0.751 174.480 175.510 -0.466 0.000 1.089 308 N CA -0.485 52.408 53.050 -0.262 0.000 1.021 308 N CB 0.860 39.299 38.487 -0.081 0.000 1.618 308 N HN 0.830 nan 8.380 nan 0.000 0.554 309 L N 2.323 123.229 121.223 -0.528 0.000 2.610 309 L HA 0.203 4.545 4.340 0.003 0.000 0.232 309 L C 1.357 177.800 176.870 -0.712 0.000 1.149 309 L CA 0.847 55.284 54.840 -0.671 0.000 0.872 309 L CB -0.511 41.038 42.059 -0.850 0.000 0.992 309 L HN 0.926 nan 8.230 nan 0.000 0.447 310 G N 0.910 109.404 108.800 -0.510 0.000 2.333 310 G HA2 -0.305 3.657 3.960 0.003 0.000 0.296 310 G HA3 -0.305 3.657 3.960 0.003 0.000 0.296 310 G C -0.027 174.656 174.900 -0.361 0.000 1.059 310 G CA -0.260 44.629 45.100 -0.351 0.000 1.050 310 G HN 0.237 nan 8.290 nan 0.000 0.508 311 F N -0.050 119.718 119.950 -0.303 0.000 2.484 311 F HA 0.466 4.995 4.527 0.003 0.000 0.360 311 F C 0.991 176.497 175.800 -0.489 0.000 1.101 311 F CA 0.208 57.977 58.000 -0.385 0.000 1.251 311 F CB 1.101 39.795 39.000 -0.510 0.000 1.132 311 F HN 0.118 nan 8.300 nan 0.000 0.570 312 K N 3.071 123.438 120.400 -0.055 0.000 2.507 312 K HA 0.601 4.923 4.320 0.003 0.000 0.251 312 K C -2.027 174.610 176.600 0.061 0.000 0.943 312 K CA -0.588 55.668 56.287 -0.051 0.000 0.794 312 K CB 1.910 34.412 32.500 0.003 0.000 1.188 312 K HN 0.449 nan 8.250 nan 0.000 0.428 313 V N 4.167 124.200 119.914 0.197 0.000 2.444 313 V HA 0.370 4.492 4.120 0.003 0.000 0.294 313 V C -0.821 175.429 176.094 0.259 0.000 1.022 313 V CA -0.705 61.679 62.300 0.139 0.000 0.850 313 V CB 1.429 33.242 31.823 -0.017 0.000 0.992 313 V HN 0.813 nan 8.190 nan 0.000 0.426 314 Q N 2.908 122.835 119.800 0.212 0.000 2.274 314 Q HA 0.714 5.055 4.340 0.003 0.000 0.268 314 Q C -0.380 175.769 176.000 0.248 0.000 1.015 314 Q CA -0.301 55.672 55.803 0.283 0.000 0.775 314 Q CB 2.147 31.044 28.738 0.265 0.000 1.256 314 Q HN 0.917 nan 8.270 nan 0.000 0.442 315 G N -0.016 108.959 108.800 0.292 0.000 3.022 315 G HA2 0.313 4.274 3.960 0.003 0.000 0.284 315 G HA3 0.313 4.274 3.960 0.003 0.000 0.284 315 G C 0.473 175.463 174.900 0.150 0.000 1.375 315 G CA -0.001 45.228 45.100 0.214 0.000 0.902 315 G HN 0.596 nan 8.290 nan 0.000 0.538 316 T N -2.708 111.913 114.554 0.112 0.000 3.072 316 T HA 0.097 4.448 4.350 0.003 0.000 0.266 316 T C 1.042 175.766 174.700 0.040 0.000 1.127 316 T CA 1.780 63.921 62.100 0.068 0.000 1.107 316 T CB 0.086 68.988 68.868 0.055 0.000 0.910 316 T HN 0.511 nan 8.240 nan 0.000 0.513 317 E N -0.188 120.038 120.200 0.043 0.000 2.676 317 E HA 0.345 4.697 4.350 0.003 0.000 0.225 317 E C 0.570 177.140 176.600 -0.050 0.000 0.944 317 E CA -0.311 56.078 56.400 -0.019 0.000 1.156 317 E CB 1.365 31.052 29.700 -0.022 0.000 1.117 317 E HN 0.548 nan 8.360 nan 0.000 0.523 318 G N 1.209 109.968 108.800 -0.068 0.000 2.696 318 G HA2 0.574 4.536 3.960 0.003 0.000 0.295 318 G HA3 0.574 4.536 3.960 0.003 0.000 0.295 318 G C -2.089 172.724 174.900 -0.145 0.000 1.398 318 G CA -0.528 44.292 45.100 -0.465 0.000 0.920 318 G HN -0.034 nan 8.290 nan 0.000 0.492 319 L N 0.822 121.894 121.223 -0.251 0.000 2.505 319 L HA 0.854 5.196 4.340 0.003 0.000 0.266 319 L C -2.080 175.011 176.870 0.367 0.000 0.954 319 L CA -0.903 54.072 54.840 0.224 0.000 0.852 319 L CB 1.897 44.076 42.059 0.200 0.000 1.282 319 L HN 0.700 nan 8.230 nan 0.000 0.403 320 W N 5.558 127.062 121.300 0.338 0.000 2.739 320 W HA 0.723 5.384 4.660 0.003 0.000 0.331 320 W C -1.311 175.310 176.519 0.170 0.000 1.049 320 W CA -0.337 57.148 57.345 0.233 0.000 1.234 320 W CB 1.605 31.233 29.460 0.280 0.000 1.404 320 W HN 0.619 nan 8.180 nan 0.000 0.477 321 E N 4.549 124.468 120.200 -0.468 0.000 2.256 321 E HA 0.146 4.498 4.350 0.003 0.000 0.268 321 E C -0.876 175.265 176.600 -0.765 0.000 0.877 321 E CA -0.828 55.188 56.400 -0.640 0.000 0.757 321 E CB 2.168 31.710 29.700 -0.264 0.000 1.183 321 E HN 0.458 nan 8.360 nan 0.000 0.418 322 D N 1.939 121.846 120.400 -0.822 0.000 2.326 322 D HA 0.199 4.840 4.640 0.003 0.000 0.251 322 D C 0.047 176.175 176.300 -0.286 0.000 1.023 322 D CA -0.707 52.956 54.000 -0.562 0.000 0.966 322 D CB 0.823 41.380 40.800 -0.405 0.000 1.156 322 D HN 0.523 nan 8.370 nan 0.000 0.494 323 F N -2.127 117.654 119.950 -0.281 0.000 2.856 323 F HA 0.571 5.100 4.527 0.003 0.000 0.338 323 F C 0.407 176.114 175.800 -0.155 0.000 1.100 323 F CA -0.550 57.325 58.000 -0.208 0.000 1.150 323 F CB 0.513 39.391 39.000 -0.204 0.000 1.101 323 F HN 0.472 nan 8.300 nan 0.000 0.548 324 G N 0.485 109.097 108.800 -0.314 0.000 3.252 324 G HA2 0.352 4.314 3.960 0.003 0.000 0.181 324 G HA3 0.352 4.314 3.960 0.003 0.000 0.181 324 G C -1.269 173.648 174.900 0.028 0.000 1.187 324 G CA -0.430 44.515 45.100 -0.258 0.000 0.886 324 G HN 0.406 nan 8.290 nan 0.000 0.615 325 W N -1.074 120.260 121.300 0.057 0.000 2.926 325 W HA 0.568 5.230 4.660 0.003 0.000 0.419 325 W C 0.843 177.391 176.519 0.048 0.000 0.993 325 W CA -0.563 56.841 57.345 0.099 0.000 2.025 325 W CB 0.292 29.667 29.460 -0.141 0.000 1.152 325 W HN 1.259 nan 8.180 nan 0.000 0.659 326 G N -0.200 108.548 108.800 -0.086 0.000 2.192 326 G HA2 -0.249 3.713 3.960 0.003 0.000 0.193 326 G HA3 -0.249 3.713 3.960 0.003 0.000 0.193 326 G C 0.164 174.975 174.900 -0.149 0.000 0.999 326 G CA -0.438 44.654 45.100 -0.013 0.000 0.659 326 G HN 0.378 nan 8.290 nan 0.000 0.503 327 E N 0.178 120.172 120.200 -0.342 0.000 2.404 327 E HA 0.512 4.864 4.350 0.003 0.000 0.261 327 E C 1.751 178.204 176.600 -0.246 0.000 1.074 327 E CA -0.004 56.224 56.400 -0.288 0.000 0.917 327 E CB 0.840 30.319 29.700 -0.368 0.000 0.965 327 E HN 0.415 nan 8.360 nan 0.000 0.433 328 A N 2.427 125.142 122.820 -0.175 0.000 1.917 328 A HA -0.226 4.096 4.320 0.003 0.000 0.219 328 A C 1.999 179.514 177.584 -0.116 0.000 1.182 328 A CA 2.180 54.144 52.037 -0.121 0.000 0.633 328 A CB -0.554 18.393 19.000 -0.088 0.000 0.819 328 A HN 0.638 nan 8.150 nan 0.000 0.448 329 A N -1.319 121.407 122.820 -0.157 0.000 2.251 329 A HA 0.155 4.477 4.320 0.003 0.000 0.209 329 A C 1.313 178.704 177.584 -0.322 0.000 1.187 329 A CA 0.206 52.157 52.037 -0.144 0.000 0.823 329 A CB -0.202 18.750 19.000 -0.079 0.000 0.846 329 A HN 0.613 nan 8.150 nan 0.000 0.486 330 Q N 0.325 119.782 119.800 -0.572 0.000 2.620 330 Q HA 0.398 4.740 4.340 0.003 0.000 0.333 330 Q C 0.291 175.283 176.000 -1.681 0.000 1.017 330 Q CA 0.039 55.063 55.803 -1.298 0.000 0.962 330 Q CB 0.230 28.345 28.738 -1.039 0.000 1.297 330 Q HN 0.575 nan 8.270 nan 0.000 0.419 331 G N -0.144 107.985 108.800 -1.118 0.000 2.550 331 G HA2 0.563 4.525 3.960 0.003 0.000 0.293 331 G HA3 0.563 4.525 3.960 0.003 0.000 0.293 331 G C -1.747 172.806 174.900 -0.578 0.000 1.402 331 G CA -0.691 43.977 45.100 -0.720 0.000 0.784 331 G HN 0.160 nan 8.290 nan 0.000 0.482 332 F N -0.513 119.354 119.950 -0.140 0.000 2.563 332 F HA 0.809 5.338 4.527 0.003 0.000 0.316 332 F C 0.063 175.875 175.800 0.021 0.000 1.076 332 F CA -0.840 57.018 58.000 -0.236 0.000 0.921 332 F CB 2.760 41.053 39.000 -1.179 0.000 1.209 332 F HN 0.375 nan 8.300 nan 0.000 0.462 333 I N 1.789 122.657 120.570 0.497 0.000 2.827 333 I HA 0.420 4.592 4.170 0.003 0.000 0.298 333 I C -2.090 174.163 176.117 0.226 0.000 1.235 333 I CA -0.816 60.651 61.300 0.279 0.000 1.021 333 I CB 2.578 40.527 38.000 -0.085 0.000 1.259 333 I HN 0.622 nan 8.210 nan 0.000 0.427 334 Y N 6.848 126.949 120.300 -0.331 0.000 2.332 334 Y HA 0.533 5.085 4.550 0.003 0.000 0.325 334 Y C -1.954 173.486 175.900 -0.767 0.000 1.054 334 Y CA -1.092 56.745 58.100 -0.439 0.000 1.119 334 Y CB 1.416 39.628 38.460 -0.413 0.000 1.168 334 Y HN 0.336 nan 8.280 nan 0.000 0.439 335 F N 5.945 125.348 119.950 -0.912 0.000 2.434 335 F HA 0.304 4.833 4.527 0.003 0.000 0.367 335 F C 1.224 176.429 175.800 -0.992 0.000 1.093 335 F CA -0.534 56.934 58.000 -0.886 0.000 1.085 335 F CB 1.400 39.917 39.000 -0.805 0.000 1.322 335 F HN 0.637 nan 8.300 nan 0.000 0.452 336 E N 2.653 122.278 120.200 -0.958 0.000 2.082 336 E HA -0.277 4.075 4.350 0.003 0.000 0.215 336 E C 1.628 177.738 176.600 -0.818 0.000 1.048 336 E CA 2.034 57.886 56.400 -0.913 0.000 0.869 336 E CB 0.220 29.595 29.700 -0.541 0.000 0.773 336 E HN 0.582 nan 8.360 nan 0.000 0.466 337 K N -0.318 119.778 120.400 -0.505 0.000 2.155 337 K HA -0.052 4.269 4.320 0.003 0.000 0.203 337 K C 2.184 178.669 176.600 -0.192 0.000 1.052 337 K CA 0.932 57.029 56.287 -0.318 0.000 0.948 337 K CB 0.031 32.447 32.500 -0.139 0.000 0.728 337 K HN 0.307 nan 8.250 nan 0.000 0.448 338 I N 0.348 120.813 120.570 -0.176 0.000 2.716 338 I HA -0.066 4.106 4.170 0.003 0.000 0.259 338 I C 1.815 177.954 176.117 0.037 0.000 1.172 338 I CA 0.806 62.087 61.300 -0.032 0.000 1.478 338 I CB -0.060 37.951 38.000 0.019 0.000 1.104 338 I HN 0.038 nan 8.210 nan 0.000 0.439 339 M N 0.541 120.101 119.600 -0.066 0.000 2.549 339 M HA 0.200 4.682 4.480 0.003 0.000 0.273 339 M C -0.233 176.074 176.300 0.013 0.000 1.213 339 M CA 0.022 55.336 55.300 0.023 0.000 0.976 339 M CB -0.108 32.492 32.600 0.002 0.000 1.457 339 M HN 0.113 nan 8.290 nan 0.000 0.485 340 N N 0.921 119.611 118.700 -0.017 0.000 2.747 340 N HA -0.202 4.539 4.740 0.003 0.000 0.249 340 N C -0.739 174.884 175.510 0.189 0.000 1.107 340 N CA 0.823 53.934 53.050 0.102 0.000 0.707 340 N CB -1.912 36.648 38.487 0.121 0.000 1.054 340 N HN 0.564 nan 8.380 nan 0.000 0.555 341 H N -3.163 115.933 119.070 0.044 0.000 2.626 341 H HA -0.198 4.360 4.556 0.003 0.000 0.317 341 H C 1.255 176.711 175.328 0.214 0.000 1.140 341 H CA 1.020 57.114 56.048 0.076 0.000 1.134 341 H CB -1.643 28.168 29.762 0.080 0.000 1.486 341 H HN 0.553 nan 8.280 nan 0.000 0.417 342 S N -1.655 114.219 115.700 0.291 0.000 2.453 342 S HA -0.125 4.347 4.470 0.003 0.000 0.231 342 S C 0.889 175.651 174.600 0.270 0.000 1.005 342 S CA 0.847 59.211 58.200 0.273 0.000 0.949 342 S CB -0.008 63.328 63.200 0.227 0.000 0.774 342 S HN 0.808 nan 8.310 nan 0.000 0.510 343 H N 0.559 119.652 119.070 0.040 0.000 2.899 343 H HA -0.080 4.477 4.556 0.003 0.000 0.282 343 H C -0.084 174.951 175.328 -0.489 0.000 1.198 343 H CA 1.118 56.945 56.048 -0.368 0.000 1.140 343 H CB -1.215 28.431 29.762 -0.192 0.000 1.317 343 H HN 0.312 nan 8.280 nan 0.000 0.375 344 R N -0.506 119.824 120.500 -0.283 0.000 2.686 344 R HA 0.219 4.561 4.340 0.003 0.000 0.286 344 R C -0.453 175.771 176.300 -0.127 0.000 0.969 344 R CA -0.853 55.130 56.100 -0.194 0.000 0.898 344 R CB 0.728 31.040 30.300 0.021 0.000 1.183 344 R HN 0.157 nan 8.270 nan 0.000 0.456 345 W N 1.422 122.673 121.300 -0.083 0.000 2.193 345 W HA -0.016 4.646 4.660 0.003 0.000 0.338 345 W C 0.920 177.551 176.519 0.186 0.000 1.310 345 W CA 0.204 57.573 57.345 0.038 0.000 1.243 345 W CB 0.425 29.843 29.460 -0.070 0.000 1.165 345 W HN 0.316 nan 8.180 nan 0.000 0.566 346 D N 1.316 122.065 120.400 0.582 0.000 2.268 346 D HA 0.145 4.786 4.640 0.003 0.000 0.249 346 D C -0.334 176.287 176.300 0.536 0.000 1.008 346 D CA -0.439 53.867 54.000 0.510 0.000 0.939 346 D CB 1.635 42.772 40.800 0.562 0.000 1.170 346 D HN 0.141 nan 8.370 nan 0.000 0.468 347 S N 0.130 116.090 115.700 0.433 0.000 2.560 347 S HA 0.037 4.509 4.470 0.003 0.000 0.284 347 S C 1.457 176.277 174.600 0.367 0.000 1.327 347 S CA 0.257 58.653 58.200 0.326 0.000 1.055 347 S CB 0.389 63.721 63.200 0.219 0.000 0.868 347 S HN 0.432 nan 8.310 nan 0.000 0.506 348 S N 3.112 118.962 115.700 0.250 0.000 2.474 348 S HA -0.116 4.356 4.470 0.003 0.000 0.235 348 S C 1.544 176.315 174.600 0.285 0.000 0.997 348 S CA 1.021 59.411 58.200 0.317 0.000 0.949 348 S CB -0.502 62.837 63.200 0.232 0.000 0.766 348 S HN 0.894 nan 8.310 nan 0.000 0.517 349 E N 2.809 123.103 120.200 0.158 0.000 2.048 349 E HA -0.333 4.019 4.350 0.003 0.000 0.202 349 E C 2.062 178.693 176.600 0.051 0.000 1.021 349 E CA 1.970 58.410 56.400 0.068 0.000 0.825 349 E CB -0.312 29.407 29.700 0.031 0.000 0.756 349 E HN 0.855 nan 8.360 nan 0.000 0.454 350 K N -0.914 119.493 120.400 0.012 0.000 2.283 350 K HA -0.139 4.183 4.320 0.003 0.000 0.202 350 K C 1.767 178.249 176.600 -0.197 0.000 1.048 350 K CA 1.333 57.524 56.287 -0.160 0.000 0.948 350 K CB -0.338 31.987 32.500 -0.291 0.000 0.742 350 K HN 0.262 nan 8.250 nan 0.000 0.458 351 W N 1.186 122.560 121.300 0.122 0.000 2.481 351 W HA 0.116 4.778 4.660 0.003 0.000 0.293 351 W C 1.930 178.557 176.519 0.179 0.000 1.201 351 W CA -0.273 57.208 57.345 0.226 0.000 1.328 351 W CB -0.007 29.625 29.460 0.286 0.000 1.112 351 W HN -0.085 nan 8.180 nan 0.000 0.546 352 I N 1.026 121.760 120.570 0.273 0.000 2.394 352 I HA -0.215 3.957 4.170 0.003 0.000 0.251 352 I C 1.823 177.959 176.117 0.031 0.000 1.136 352 I CA 1.573 62.932 61.300 0.099 0.000 1.425 352 I CB -1.262 36.739 38.000 0.001 0.000 1.079 352 I HN 0.129 nan 8.210 nan 0.000 0.425 353 K N 0.399 120.798 120.400 -0.001 0.000 2.076 353 K HA -0.166 4.155 4.320 0.003 0.000 0.204 353 K C 2.006 178.544 176.600 -0.104 0.000 1.051 353 K CA 0.859 57.111 56.287 -0.058 0.000 0.949 353 K CB -0.017 32.440 32.500 -0.072 0.000 0.726 353 K HN 0.056 nan 8.250 nan 0.000 0.443 354 E N 0.338 120.437 120.200 -0.168 0.000 2.150 354 E HA -0.147 4.205 4.350 0.003 0.000 0.193 354 E C 0.305 176.565 176.600 -0.567 0.000 0.985 354 E CA 1.386 57.539 56.400 -0.412 0.000 0.814 354 E CB 0.074 29.415 29.700 -0.599 0.000 0.752 354 E HN 0.358 nan 8.360 nan 0.000 0.466 355 Y N 0.236 120.547 120.300 0.018 0.000 2.720 355 Y HA 0.247 4.799 4.550 0.003 0.000 0.268 355 Y C -0.192 175.716 175.900 0.013 0.000 1.142 355 Y CA -0.801 57.313 58.100 0.024 0.000 1.193 355 Y CB 0.306 38.809 38.460 0.072 0.000 1.176 355 Y HN -0.095 nan 8.280 nan 0.000 0.542 356 D N 1.246 121.684 120.400 0.063 0.000 2.531 356 D HA -0.164 4.478 4.640 0.003 0.000 0.239 356 D C 0.314 176.692 176.300 0.130 0.000 1.144 356 D CA 0.595 54.631 54.000 0.060 0.000 0.869 356 D CB 0.410 41.225 40.800 0.026 0.000 1.160 356 D HN 0.239 nan 8.370 nan 0.000 0.484 357 H N 4.819 123.937 119.070 0.081 0.000 3.001 357 H HA 0.026 4.584 4.556 0.003 0.000 0.334 357 H C -1.641 173.767 175.328 0.134 0.000 1.034 357 H CA -1.270 54.843 56.048 0.109 0.000 1.420 357 H CB 1.166 31.000 29.762 0.120 0.000 1.405 357 H HN 0.372 nan 8.280 nan 0.000 0.593 358 P HA -0.221 nan 4.420 nan 0.000 0.217 358 P C 1.927 179.403 177.300 0.294 0.000 1.148 358 P CA 1.504 64.694 63.100 0.149 0.000 0.834 358 P CB 0.010 31.725 31.700 0.025 0.000 0.783 359 M N -2.711 117.190 119.600 0.501 0.000 2.132 359 M HA -0.154 4.327 4.480 0.003 0.000 0.263 359 M C 1.846 178.314 176.300 0.280 0.000 1.065 359 M CA 1.921 57.440 55.300 0.365 0.000 1.122 359 M CB -0.462 32.230 32.600 0.154 0.000 1.365 359 M HN -0.083 nan 8.290 nan 0.000 0.411 360 W N 0.710 122.029 121.300 0.031 0.000 2.381 360 W HA -0.129 4.532 4.660 0.003 0.000 0.301 360 W C 2.533 179.147 176.519 0.158 0.000 1.205 360 W CA 1.477 58.825 57.345 0.005 0.000 1.285 360 W CB -0.104 29.294 29.460 -0.102 0.000 1.133 360 W HN 0.191 nan 8.180 nan 0.000 0.521 361 K N 0.900 121.514 120.400 0.357 0.000 2.097 361 K HA -0.233 4.089 4.320 0.003 0.000 0.206 361 K C 2.060 178.746 176.600 0.144 0.000 1.049 361 K CA 1.618 58.035 56.287 0.218 0.000 0.933 361 K CB -0.211 32.370 32.500 0.134 0.000 0.717 361 K HN -0.002 nan 8.250 nan 0.000 0.442 362 K N -0.542 119.918 120.400 0.100 0.000 2.007 362 K HA -0.122 4.200 4.320 0.003 0.000 0.206 362 K C 1.213 177.707 176.600 -0.177 0.000 1.047 362 K CA 1.291 57.515 56.287 -0.106 0.000 0.937 362 K CB 0.071 32.423 32.500 -0.247 0.000 0.718 362 K HN 0.308 nan 8.250 nan 0.000 0.438 363 H N -0.100 119.111 119.070 0.236 0.000 2.542 363 H HA 0.061 4.619 4.556 0.003 0.000 0.283 363 H C 1.127 176.530 175.328 0.125 0.000 1.059 363 H CA 0.050 56.202 56.048 0.172 0.000 1.162 363 H CB 0.717 30.620 29.762 0.234 0.000 1.539 363 H HN 0.444 nan 8.280 nan 0.000 0.543 364 E N 1.327 121.724 120.200 0.329 0.000 2.113 364 E HA -0.245 4.107 4.350 0.003 0.000 0.210 364 E C 1.108 177.802 176.600 0.156 0.000 1.040 364 E CA 1.419 58.040 56.400 0.367 0.000 0.847 364 E CB 0.314 30.227 29.700 0.355 0.000 0.755 364 E HN 0.328 nan 8.360 nan 0.000 0.459 365 Q N -0.344 119.499 119.800 0.071 0.000 2.482 365 Q HA -0.023 4.319 4.340 0.003 0.000 0.209 365 Q C 1.448 177.382 176.000 -0.110 0.000 0.961 365 Q CA 0.561 56.369 55.803 0.008 0.000 0.945 365 Q CB 0.271 29.021 28.738 0.021 0.000 1.012 365 Q HN 0.348 nan 8.270 nan 0.000 0.515 366 K N -0.593 119.647 120.400 -0.267 0.000 2.361 366 K HA 0.127 4.448 4.320 0.003 0.000 0.196 366 K C 1.538 177.652 176.600 -0.809 0.000 1.039 366 K CA 0.759 56.691 56.287 -0.593 0.000 1.001 366 K CB 0.469 32.432 32.500 -0.896 0.000 0.795 366 K HN 0.032 nan 8.250 nan 0.000 0.495 367 A N 1.010 123.482 122.820 -0.580 0.000 2.055 367 A HA 0.153 4.475 4.320 0.003 0.000 0.205 367 A C 0.811 178.380 177.584 -0.025 0.000 1.235 367 A CA 0.142 51.952 52.037 -0.378 0.000 0.822 367 A CB 0.454 19.207 19.000 -0.411 0.000 0.903 367 A HN 0.075 nan 8.150 nan 0.000 0.473 368 V N -5.707 114.251 119.914 0.074 0.000 3.182 368 V HA 0.833 4.955 4.120 0.003 0.000 0.308 368 V C 0.851 177.010 176.094 0.109 0.000 1.240 368 V CA -0.174 62.221 62.300 0.158 0.000 1.063 368 V CB 0.717 32.717 31.823 0.295 0.000 1.076 368 V HN 1.879 nan 8.190 nan 0.000 0.446 369 G N 1.185 110.048 108.800 0.105 0.000 2.601 369 G HA2 -0.173 3.789 3.960 0.003 0.000 0.306 369 G HA3 -0.173 3.789 3.960 0.003 0.000 0.306 369 G C 1.273 176.205 174.900 0.053 0.000 1.172 369 G CA 1.938 47.083 45.100 0.075 0.000 0.966 369 G HN 2.348 nan 8.290 nan 0.000 0.542 370 A N 0.645 123.485 122.820 0.034 0.000 1.972 370 A HA 0.424 4.746 4.320 0.003 0.000 0.219 370 A C 2.135 179.723 177.584 0.006 0.000 1.169 370 A CA 2.468 54.514 52.037 0.015 0.000 0.635 370 A CB -0.993 18.009 19.000 0.004 0.000 0.810 370 A HN 2.133 nan 8.150 nan 0.000 0.446 371 G N -2.186 106.610 108.800 -0.006 0.000 2.509 371 G HA2 0.471 4.433 3.960 0.003 0.000 0.269 371 G HA3 0.471 4.433 3.960 0.003 0.000 0.269 371 G C -0.624 174.314 174.900 0.063 0.000 1.416 371 G CA 0.160 45.236 45.100 -0.039 0.000 1.052 371 G HN 0.654 nan 8.290 nan 0.000 0.542 372 H N -3.419 115.588 119.070 -0.104 0.000 3.094 372 H HA 0.489 5.046 4.556 0.003 0.000 0.346 372 H C 0.383 175.701 175.328 -0.017 0.000 1.238 372 H CA 0.758 56.784 56.048 -0.037 0.000 1.209 372 H CB 1.383 31.129 29.762 -0.027 0.000 1.911 372 H HN 1.380 nan 8.280 nan 0.000 0.540 373 G N 1.797 110.222 108.800 -0.626 0.000 2.436 373 G HA2 0.186 4.148 3.960 0.003 0.000 0.204 373 G HA3 0.186 4.148 3.960 0.003 0.000 0.204 373 G C 1.297 176.149 174.900 -0.081 0.000 1.026 373 G CA 0.868 45.744 45.100 -0.373 0.000 0.658 373 G HN 1.907 nan 8.290 nan 0.000 0.499 374 G N 0.944 109.778 108.800 0.056 0.000 2.561 374 G HA2 -0.240 3.721 3.960 0.003 0.000 0.289 374 G HA3 -0.240 3.721 3.960 0.003 0.000 0.289 374 G C 1.511 176.687 174.900 0.461 0.000 1.169 374 G CA 2.547 47.846 45.100 0.331 0.000 0.980 374 G HN 1.842 nan 8.290 nan 0.000 0.550 375 M N -0.771 119.167 119.600 0.563 0.000 2.213 375 M HA 0.058 4.540 4.480 0.003 0.000 0.263 375 M C 1.608 178.114 176.300 0.344 0.000 1.062 375 M CA 2.940 58.595 55.300 0.593 0.000 1.105 375 M CB -0.532 32.384 32.600 0.526 0.000 1.385 375 M HN 0.344 nan 8.290 nan 0.000 0.417 376 D N 0.230 120.750 120.400 0.201 0.000 2.178 376 D HA -0.138 4.503 4.640 0.003 0.000 0.202 376 D C 1.851 178.140 176.300 -0.018 0.000 0.974 376 D CA 1.265 55.311 54.000 0.076 0.000 0.841 376 D CB -0.555 40.248 40.800 0.004 0.000 0.953 376 D HN 0.624 nan 8.370 nan 0.000 0.478 377 Y N 0.579 120.793 120.300 -0.143 0.000 2.128 377 Y HA -0.272 4.279 4.550 0.003 0.000 0.284 377 Y C 2.005 177.671 175.900 -0.390 0.000 1.154 377 Y CA 1.620 59.538 58.100 -0.304 0.000 1.149 377 Y CB -0.546 37.616 38.460 -0.497 0.000 0.976 377 Y HN -0.156 nan 8.280 nan 0.000 0.505 378 F N -0.564 119.122 119.950 -0.440 0.000 2.186 378 F HA -0.181 4.347 4.527 0.003 0.000 0.299 378 F C 2.207 177.407 175.800 -1.001 0.000 1.090 378 F CA 1.191 58.785 58.000 -0.677 0.000 1.307 378 F CB -0.704 38.025 39.000 -0.452 0.000 1.019 378 F HN 0.208 nan 8.300 nan 0.000 0.489 379 L N 0.425 121.197 121.223 -0.751 0.000 1.994 379 L HA -0.210 4.132 4.340 0.003 0.000 0.208 379 L C 1.783 178.513 176.870 -0.233 0.000 1.071 379 L CA 2.036 56.494 54.840 -0.635 0.000 0.745 379 L CB -0.912 41.092 42.059 -0.091 0.000 0.892 379 L HN -0.056 nan 8.230 nan 0.000 0.431 380 D N -0.883 119.443 120.400 -0.123 0.000 2.269 380 D HA -0.152 4.490 4.640 0.003 0.000 0.208 380 D C 1.936 178.218 176.300 -0.030 0.000 0.963 380 D CA 1.056 55.101 54.000 0.075 0.000 0.864 380 D CB -0.267 40.628 40.800 0.159 0.000 0.936 380 D HN 0.502 nan 8.370 nan 0.000 0.505 381 N N 0.009 118.486 118.700 -0.371 0.000 2.120 381 N HA -0.129 4.613 4.740 0.003 0.000 0.188 381 N C 1.542 176.978 175.510 -0.124 0.000 1.024 381 N CA 1.693 54.507 53.050 -0.393 0.000 0.852 381 N CB -0.016 37.993 38.487 -0.796 0.000 1.003 381 N HN -0.089 nan 8.380 nan 0.000 0.424 382 T N -0.164 114.353 114.554 -0.061 0.000 2.720 382 T HA -0.138 4.214 4.350 0.003 0.000 0.268 382 T C 1.438 176.294 174.700 0.260 0.000 1.037 382 T CA 1.151 63.348 62.100 0.161 0.000 1.144 382 T CB -0.581 68.407 68.868 0.200 0.000 0.864 382 T HN 0.280 nan 8.240 nan 0.000 0.444 383 F N 1.893 121.876 119.950 0.056 0.000 2.091 383 F HA -0.172 4.357 4.527 0.003 0.000 0.299 383 F C 2.243 178.113 175.800 0.117 0.000 1.103 383 F CA 1.019 59.062 58.000 0.071 0.000 1.228 383 F CB -0.689 38.240 39.000 -0.119 0.000 0.984 383 F HN -0.061 nan 8.300 nan 0.000 0.477 384 V N 0.134 120.065 119.914 0.027 0.000 2.379 384 V HA -0.195 3.926 4.120 0.003 0.000 0.245 384 V C 2.374 178.379 176.094 -0.149 0.000 1.044 384 V CA 1.933 64.169 62.300 -0.107 0.000 1.036 384 V CB -0.638 31.181 31.823 -0.006 0.000 0.664 384 V HN 0.241 nan 8.190 nan 0.000 0.453 385 E N -0.474 119.646 120.200 -0.132 0.000 2.150 385 E HA -0.183 4.168 4.350 0.003 0.000 0.193 385 E C 2.251 178.676 176.600 -0.292 0.000 0.985 385 E CA 1.420 57.653 56.400 -0.278 0.000 0.814 385 E CB -0.522 28.918 29.700 -0.432 0.000 0.752 385 E HN 0.607 nan 8.360 nan 0.000 0.466 386 C N 0.321 119.561 119.300 -0.100 0.000 2.435 386 C HA -0.016 4.446 4.460 0.003 0.000 0.279 386 C C 2.712 177.538 174.990 -0.273 0.000 1.321 386 C CA 0.073 59.022 59.018 -0.114 0.000 1.752 386 C CB -0.893 26.836 27.740 -0.019 0.000 1.959 386 C HN 0.342 nan 8.230 nan 0.000 0.500 387 I N 0.704 121.105 120.570 -0.282 0.000 2.233 387 I HA -0.169 4.003 4.170 0.003 0.000 0.243 387 I C 2.476 178.460 176.117 -0.223 0.000 1.093 387 I CA 1.461 62.582 61.300 -0.298 0.000 1.380 387 I CB -0.387 37.406 38.000 -0.345 0.000 1.067 387 I HN 0.274 nan 8.210 nan 0.000 0.413 388 K N 0.659 120.937 120.400 -0.203 0.000 2.063 388 K HA -0.145 4.177 4.320 0.003 0.000 0.208 388 K C 2.062 178.565 176.600 -0.161 0.000 1.048 388 K CA 1.420 57.607 56.287 -0.167 0.000 0.928 388 K CB -0.123 32.278 32.500 -0.166 0.000 0.713 388 K HN 0.270 nan 8.250 nan 0.000 0.442 389 R N 0.345 120.729 120.500 -0.192 0.000 2.297 389 R HA 0.068 4.410 4.340 0.003 0.000 0.197 389 R C 0.246 176.469 176.300 -0.128 0.000 0.943 389 R CA 0.009 56.013 56.100 -0.160 0.000 1.038 389 R CB -0.021 30.158 30.300 -0.202 0.000 0.957 389 R HN 0.189 nan 8.270 nan 0.000 0.484 390 N N 1.918 120.523 118.700 -0.159 0.000 2.740 390 N HA -0.167 4.575 4.740 0.003 0.000 0.248 390 N C -1.300 174.117 175.510 -0.156 0.000 1.062 390 N CA 0.947 53.901 53.050 -0.161 0.000 0.704 390 N CB -0.703 37.714 38.487 -0.117 0.000 0.968 390 N HN 0.471 nan 8.380 nan 0.000 0.547 391 E N -0.295 119.799 120.200 -0.177 0.000 2.235 391 E HA 0.646 4.998 4.350 0.003 0.000 0.265 391 E C 0.027 176.481 176.600 -0.243 0.000 0.940 391 E CA -0.722 55.600 56.400 -0.129 0.000 0.819 391 E CB 1.068 30.768 29.700 -0.001 0.000 1.206 391 E HN 0.355 nan 8.360 nan 0.000 0.409 392 A N 1.877 124.603 122.820 -0.157 0.000 2.498 392 A HA 0.193 4.515 4.320 0.003 0.000 0.239 392 A C -0.588 176.931 177.584 -0.107 0.000 1.068 392 A CA -0.034 51.903 52.037 -0.166 0.000 0.766 392 A CB -0.223 18.761 19.000 -0.027 0.000 1.003 392 A HN 0.402 nan 8.150 nan 0.000 0.497 393 F N 2.991 122.971 119.950 0.049 0.000 2.459 393 F HA 0.282 4.811 4.527 0.003 0.000 0.346 393 F C -0.816 175.047 175.800 0.105 0.000 1.128 393 F CA -1.284 56.765 58.000 0.082 0.000 1.268 393 F CB 0.341 39.380 39.000 0.065 0.000 1.161 393 F HN 0.463 nan 8.300 nan 0.000 0.583 394 P HA -0.005 nan 4.420 nan 0.000 0.224 394 P C -0.145 177.340 177.300 0.308 0.000 1.157 394 P CA 1.186 64.474 63.100 0.313 0.000 0.799 394 P CB 0.553 32.462 31.700 0.348 0.000 0.809 395 L N 1.539 122.924 121.223 0.271 0.000 2.337 395 L HA 0.337 4.679 4.340 0.003 0.000 0.269 395 L C 0.167 177.011 176.870 -0.042 0.000 1.018 395 L CA -0.830 54.047 54.840 0.062 0.000 0.876 395 L CB 0.924 43.036 42.059 0.089 0.000 1.236 395 L HN -0.048 nan 8.230 nan 0.000 0.436 396 D N 1.354 121.715 120.400 -0.064 0.000 2.595 396 D HA 0.090 4.732 4.640 0.003 0.000 0.268 396 D C 0.968 177.109 176.300 -0.266 0.000 1.181 396 D CA -0.748 53.226 54.000 -0.043 0.000 1.085 396 D CB 1.094 41.959 40.800 0.108 0.000 1.186 396 D HN 0.003 nan 8.370 nan 0.000 0.621 397 V N -0.423 119.307 119.914 -0.306 0.000 2.594 397 V HA -0.235 3.887 4.120 0.003 0.000 0.253 397 V C 1.533 177.303 176.094 -0.539 0.000 1.069 397 V CA 1.570 63.586 62.300 -0.473 0.000 1.082 397 V CB -0.974 30.581 31.823 -0.447 0.000 0.680 397 V HN 0.502 nan 8.190 nan 0.000 0.469 398 Y N 0.362 120.508 120.300 -0.256 0.000 2.263 398 Y HA -0.061 4.491 4.550 0.003 0.000 0.292 398 Y C 2.461 178.108 175.900 -0.421 0.000 1.130 398 Y CA 1.443 59.395 58.100 -0.247 0.000 1.179 398 Y CB -0.498 37.917 38.460 -0.075 0.000 0.998 398 Y HN 0.344 nan 8.280 nan 0.000 0.532 399 D N -0.107 120.054 120.400 -0.398 0.000 2.123 399 D HA -0.135 4.506 4.640 0.003 0.000 0.200 399 D C 2.222 177.732 176.300 -1.316 0.000 0.976 399 D CA 0.761 54.212 54.000 -0.916 0.000 0.831 399 D CB -0.603 39.544 40.800 -1.087 0.000 0.974 399 D HN 0.249 nan 8.370 nan 0.000 0.469 400 L N 1.247 121.856 121.223 -1.023 0.000 1.990 400 L HA -0.219 4.123 4.340 0.003 0.000 0.213 400 L C 2.255 178.589 176.870 -0.894 0.000 1.072 400 L CA 2.151 56.398 54.840 -0.989 0.000 0.755 400 L CB -0.542 40.891 42.059 -1.043 0.000 0.889 400 L HN -0.006 nan 8.230 nan 0.000 0.432 401 A N -1.834 120.465 122.820 -0.869 0.000 1.940 401 A HA -0.215 4.106 4.320 0.003 0.000 0.219 401 A C 2.255 179.264 177.584 -0.957 0.000 1.176 401 A CA 2.341 53.773 52.037 -1.009 0.000 0.631 401 A CB -1.173 16.979 19.000 -1.414 0.000 0.814 401 A HN 0.557 nan 8.150 nan 0.000 0.446 402 T N -1.221 112.945 114.554 -0.646 0.000 2.701 402 T HA -0.154 4.198 4.350 0.003 0.000 0.263 402 T C 1.628 176.370 174.700 0.071 0.000 1.040 402 T CA 1.339 63.343 62.100 -0.160 0.000 1.147 402 T CB -0.316 68.515 68.868 -0.062 0.000 0.865 402 T HN 0.699 nan 8.240 nan 0.000 0.426 403 W N 0.597 121.836 121.300 -0.102 0.000 2.381 403 W HA 0.071 4.733 4.660 0.003 0.000 0.301 403 W C 2.124 178.638 176.519 -0.009 0.000 1.205 403 W CA -0.262 57.046 57.345 -0.061 0.000 1.285 403 W CB -1.607 27.789 29.460 -0.106 0.000 1.133 403 W HN 0.280 nan 8.180 nan 0.000 0.521 404 Y N 1.675 121.955 120.300 -0.033 0.000 2.165 404 Y HA -0.285 4.266 4.550 0.003 0.000 0.286 404 Y C 2.931 178.787 175.900 -0.074 0.000 1.155 404 Y CA 1.806 59.842 58.100 -0.107 0.000 1.164 404 Y CB -1.403 36.961 38.460 -0.159 0.000 0.978 404 Y HN -0.017 nan 8.280 nan 0.000 0.513 405 S N -0.354 115.407 115.700 0.101 0.000 2.419 405 S HA -0.177 4.295 4.470 0.003 0.000 0.233 405 S C 1.996 176.651 174.600 0.092 0.000 1.016 405 S CA 1.201 59.474 58.200 0.122 0.000 0.974 405 S CB -1.062 62.293 63.200 0.257 0.000 0.786 405 S HN 0.481 nan 8.310 nan 0.000 0.492 406 I N 1.957 122.575 120.570 0.080 0.000 2.315 406 I HA -0.198 3.973 4.170 0.003 0.000 0.251 406 I C 2.673 178.783 176.117 -0.011 0.000 1.125 406 I CA 1.550 62.875 61.300 0.042 0.000 1.392 406 I CB -0.955 37.065 38.000 0.034 0.000 1.065 406 I HN 0.376 nan 8.210 nan 0.000 0.424 407 T N 1.468 115.987 114.554 -0.059 0.000 2.639 407 T HA -0.058 4.294 4.350 0.003 0.000 0.261 407 T C -0.442 174.225 174.700 -0.055 0.000 1.053 407 T CA 1.434 63.468 62.100 -0.110 0.000 1.158 407 T CB -1.373 67.364 68.868 -0.219 0.000 0.863 407 T HN 0.292 nan 8.240 nan 0.000 0.413 408 P HA 0.040 nan 4.420 nan 0.000 0.220 408 P C 1.451 178.766 177.300 0.025 0.000 1.148 408 P CA 0.935 64.041 63.100 0.010 0.000 0.803 408 P CB -0.237 31.485 31.700 0.036 0.000 0.782 409 L N 0.061 121.305 121.223 0.035 0.000 2.179 409 L HA -0.076 4.266 4.340 0.003 0.000 0.208 409 L C 2.836 179.724 176.870 0.029 0.000 1.096 409 L CA 1.634 56.499 54.840 0.042 0.000 0.779 409 L CB -1.002 41.092 42.059 0.059 0.000 0.922 409 L HN 0.086 nan 8.230 nan 0.000 0.443 410 S N -0.453 115.256 115.700 0.016 0.000 2.383 410 S HA -0.177 4.295 4.470 0.003 0.000 0.227 410 S C 1.710 176.311 174.600 0.003 0.000 1.026 410 S CA 0.908 59.115 58.200 0.012 0.000 0.981 410 S CB -0.327 62.868 63.200 -0.007 0.000 0.818 410 S HN 0.442 nan 8.310 nan 0.000 0.472 411 E N 1.467 121.664 120.200 -0.006 0.000 2.110 411 E HA -0.149 4.203 4.350 0.003 0.000 0.193 411 E C 2.124 178.725 176.600 0.002 0.000 0.988 411 E CA 1.221 57.619 56.400 -0.004 0.000 0.804 411 E CB -0.153 29.547 29.700 -0.000 0.000 0.745 411 E HN 0.648 nan 8.360 nan 0.000 0.458 412 K N 0.571 120.977 120.400 0.010 0.000 2.103 412 K HA -0.102 4.220 4.320 0.003 0.000 0.204 412 K C 2.345 178.948 176.600 0.004 0.000 1.052 412 K CA 1.195 57.489 56.287 0.012 0.000 0.945 412 K CB -0.059 32.454 32.500 0.023 0.000 0.722 412 K HN -0.071 nan 8.250 nan 0.000 0.443 413 S N 0.483 116.188 115.700 0.009 0.000 2.368 413 S HA -0.106 4.365 4.470 0.003 0.000 0.225 413 S C 1.856 176.435 174.600 -0.034 0.000 1.030 413 S CA 1.249 59.452 58.200 0.005 0.000 0.999 413 S CB -0.212 63.009 63.200 0.035 0.000 0.844 413 S HN 0.341 nan 8.310 nan 0.000 0.459 414 I N 1.441 121.990 120.570 -0.035 0.000 2.252 414 I HA -0.101 4.071 4.170 0.003 0.000 0.245 414 I C 2.681 178.760 176.117 -0.065 0.000 1.102 414 I CA 1.051 62.310 61.300 -0.067 0.000 1.385 414 I CB -0.408 37.571 38.000 -0.035 0.000 1.064 414 I HN 0.359 nan 8.210 nan 0.000 0.414 415 A N 0.007 122.806 122.820 -0.035 0.000 2.019 415 A HA -0.178 4.143 4.320 0.003 0.000 0.219 415 A C 1.833 179.396 177.584 -0.035 0.000 1.164 415 A CA 1.456 53.477 52.037 -0.027 0.000 0.644 415 A CB -0.464 18.530 19.000 -0.011 0.000 0.805 415 A HN 0.485 nan 8.150 nan 0.000 0.449 416 E N 0.153 120.329 120.200 -0.040 0.000 2.423 416 E HA 0.082 4.434 4.350 0.003 0.000 0.198 416 E C -0.622 175.936 176.600 -0.071 0.000 1.038 416 E CA -0.492 55.885 56.400 -0.039 0.000 1.011 416 E CB -0.002 29.687 29.700 -0.018 0.000 1.118 416 E HN 0.452 nan 8.360 nan 0.000 0.451 417 N N 0.607 119.238 118.700 -0.115 0.000 2.714 417 N HA -0.215 4.527 4.740 0.003 0.000 0.252 417 N C 0.664 175.997 175.510 -0.296 0.000 1.014 417 N CA 1.281 54.209 53.050 -0.205 0.000 0.735 417 N CB -1.418 36.981 38.487 -0.145 0.000 0.924 417 N HN 0.644 nan 8.380 nan 0.000 0.540 418 G N -2.420 106.214 108.800 -0.278 0.000 2.157 418 G HA2 -0.147 3.814 3.960 0.003 0.000 0.248 418 G HA3 -0.147 3.814 3.960 0.003 0.000 0.248 418 G C 0.354 175.280 174.900 0.043 0.000 0.979 418 G CA 0.713 45.698 45.100 -0.193 0.000 0.650 418 G HN 1.229 nan 8.290 nan 0.000 0.529 419 A N -0.163 122.660 122.820 0.005 0.000 2.561 419 A HA 0.514 4.836 4.320 0.003 0.000 0.234 419 A C 0.943 178.558 177.584 0.053 0.000 1.055 419 A CA 0.697 52.755 52.037 0.034 0.000 0.756 419 A CB 0.525 19.532 19.000 0.013 0.000 0.986 419 A HN 1.263 nan 8.150 nan 0.000 0.505 420 V N 4.287 124.234 119.914 0.056 0.000 2.470 420 V HA 0.122 4.244 4.120 0.003 0.000 0.276 420 V C 0.091 176.210 176.094 0.041 0.000 1.040 420 V CA -0.069 62.263 62.300 0.055 0.000 1.008 420 V CB 0.717 32.569 31.823 0.048 0.000 0.990 420 V HN 0.872 nan 8.190 nan 0.000 0.477 421 Q N 3.437 123.263 119.800 0.043 0.000 2.271 421 Q HA 0.392 4.734 4.340 0.003 0.000 0.258 421 Q C -0.169 175.852 176.000 0.035 0.000 0.936 421 Q CA -0.598 55.228 55.803 0.039 0.000 0.909 421 Q CB 1.515 30.278 28.738 0.043 0.000 1.253 421 Q HN 0.592 nan 8.270 nan 0.000 0.440 422 E N 2.295 122.513 120.200 0.030 0.000 2.316 422 E HA 0.207 4.559 4.350 0.003 0.000 0.275 422 E C -0.078 176.534 176.600 0.021 0.000 1.029 422 E CA -0.153 56.260 56.400 0.021 0.000 0.871 422 E CB 0.895 30.605 29.700 0.017 0.000 1.022 422 E HN 0.459 nan 8.360 nan 0.000 0.418 423 I N 5.576 126.152 120.570 0.010 0.000 2.325 423 I HA 0.145 4.317 4.170 0.003 0.000 0.291 423 I C -1.975 174.105 176.117 -0.062 0.000 1.019 423 I CA -2.002 59.303 61.300 0.010 0.000 1.302 423 I CB 0.776 38.797 38.000 0.035 0.000 1.401 423 I HN 0.100 nan 8.210 nan 0.000 0.485 424 P HA -0.013 nan 4.420 nan 0.000 0.270 424 P C -0.767 176.277 177.300 -0.427 0.000 1.223 424 P CA -0.189 62.712 63.100 -0.332 0.000 0.785 424 P CB 0.488 31.791 31.700 -0.661 0.000 0.923 425 D N 1.123 121.372 120.400 -0.251 0.000 2.441 425 D HA 0.134 4.776 4.640 0.003 0.000 0.221 425 D C 0.099 176.322 176.300 -0.128 0.000 1.156 425 D CA -0.254 53.661 54.000 -0.141 0.000 0.896 425 D CB -0.488 40.314 40.800 0.003 0.000 1.028 425 D HN 0.122 nan 8.370 nan 0.000 0.509 426 F N 1.039 120.905 119.950 -0.140 0.000 2.604 426 F HA -0.027 4.502 4.527 0.003 0.000 0.298 426 F C 2.563 178.438 175.800 0.126 0.000 1.131 426 F CA 0.924 58.773 58.000 -0.253 0.000 1.457 426 F CB -0.079 38.700 39.000 -0.367 0.000 1.095 426 F HN 0.400 nan 8.300 nan 0.000 0.574 427 T N -4.165 110.489 114.554 0.167 0.000 3.065 427 T HA 0.071 4.423 4.350 0.003 0.000 0.252 427 T C 0.661 175.394 174.700 0.055 0.000 1.099 427 T CA 0.153 62.191 62.100 -0.102 0.000 1.063 427 T CB -0.547 68.212 68.868 -0.182 0.000 0.948 427 T HN 0.125 nan 8.240 nan 0.000 0.506 428 N N 1.253 120.070 118.700 0.194 0.000 2.688 428 N HA -0.124 4.617 4.740 0.003 0.000 0.258 428 N C 1.035 176.612 175.510 0.110 0.000 1.016 428 N CA 1.214 54.370 53.050 0.176 0.000 0.747 428 N CB -1.417 37.173 38.487 0.171 0.000 0.895 428 N HN 0.906 nan 8.380 nan 0.000 0.543 429 G N -0.822 108.081 108.800 0.172 0.000 2.267 429 G HA2 -0.432 3.530 3.960 0.003 0.000 0.257 429 G HA3 -0.432 3.530 3.960 0.003 0.000 0.257 429 G C 1.028 175.782 174.900 -0.245 0.000 0.998 429 G CA 0.779 45.860 45.100 -0.033 0.000 0.620 429 G HN 0.539 nan 8.290 nan 0.000 0.529 430 K N 0.131 120.460 120.400 -0.118 0.000 2.280 430 K HA -0.042 4.280 4.320 0.003 0.000 0.202 430 K C 2.308 178.802 176.600 -0.176 0.000 1.047 430 K CA 1.492 57.674 56.287 -0.175 0.000 0.942 430 K CB -0.308 32.069 32.500 -0.204 0.000 0.739 430 K HN 0.816 nan 8.250 nan 0.000 0.457 431 W N 1.384 122.591 121.300 -0.154 0.000 2.392 431 W HA -0.156 4.506 4.660 0.003 0.000 0.279 431 W C 0.817 177.266 176.519 -0.118 0.000 1.225 431 W CA 0.578 57.844 57.345 -0.132 0.000 1.233 431 W CB -0.494 28.895 29.460 -0.118 0.000 1.122 431 W HN -0.070 nan 8.180 nan 0.000 0.561 432 K N 0.601 120.384 120.400 -1.028 0.000 2.025 432 K HA -0.133 4.189 4.320 0.003 0.000 0.207 432 K C 1.594 177.933 176.600 -0.435 0.000 1.049 432 K CA 1.687 57.348 56.287 -1.043 0.000 0.933 432 K CB -0.205 31.631 32.500 -1.105 0.000 0.714 432 K HN -0.025 nan 8.250 nan 0.000 0.438 433 N N -0.334 118.178 118.700 -0.313 0.000 2.220 433 N HA 0.123 4.865 4.740 0.003 0.000 0.195 433 N C -0.585 174.863 175.510 -0.104 0.000 1.123 433 N CA 0.001 52.944 53.050 -0.178 0.000 0.874 433 N CB 0.671 39.062 38.487 -0.159 0.000 0.995 433 N HN 0.082 nan 8.380 nan 0.000 0.498 434 A N 0.852 123.618 122.820 -0.090 0.000 2.445 434 A HA 0.253 4.575 4.320 0.003 0.000 0.242 434 A C 0.271 177.853 177.584 -0.004 0.000 1.075 434 A CA 0.258 52.275 52.037 -0.032 0.000 0.777 434 A CB 0.362 19.354 19.000 -0.013 0.000 1.013 434 A HN 0.096 nan 8.150 nan 0.000 0.493 435 K N 1.467 121.875 120.400 0.014 0.000 2.207 435 K HA 0.220 4.541 4.320 0.003 0.000 0.255 435 K C -0.357 176.274 176.600 0.053 0.000 0.941 435 K CA -0.874 55.428 56.287 0.025 0.000 0.825 435 K CB 1.137 33.647 32.500 0.016 0.000 1.119 435 K HN 0.716 nan 8.250 nan 0.000 0.430 436 N N 1.751 120.487 118.700 0.061 0.000 2.438 436 N HA -0.033 4.709 4.740 0.003 0.000 0.267 436 N C -0.026 175.542 175.510 0.098 0.000 1.222 436 N CA 0.448 53.555 53.050 0.095 0.000 0.930 436 N CB 0.687 39.227 38.487 0.088 0.000 1.083 436 N HN 0.689 nan 8.380 nan 0.000 0.476 437 T N 0.865 115.494 114.554 0.125 0.000 3.132 437 T HA 0.173 4.525 4.350 0.003 0.000 0.274 437 T C 0.338 175.093 174.700 0.093 0.000 1.011 437 T CA -0.518 61.631 62.100 0.082 0.000 0.899 437 T CB -0.683 68.221 68.868 0.060 0.000 1.089 437 T HN 0.267 nan 8.240 nan 0.000 0.543 438 F N 3.363 123.336 119.950 0.038 0.000 2.472 438 F HA 0.508 5.037 4.527 0.003 0.000 0.364 438 F C 1.064 176.860 175.800 -0.007 0.000 1.090 438 F CA -0.218 57.794 58.000 0.020 0.000 1.188 438 F CB 0.068 39.081 39.000 0.021 0.000 1.105 438 F HN 0.471 nan 8.300 nan 0.000 0.536 439 A N 5.518 127.893 122.820 -0.741 0.000 2.640 439 A HA -0.270 4.051 4.320 0.003 0.000 0.300 439 A C 0.973 178.557 177.584 -0.001 0.000 1.499 439 A CA 1.315 53.055 52.037 -0.494 0.000 0.759 439 A CB -2.745 15.771 19.000 -0.807 0.000 1.048 439 A HN 1.185 nan 8.150 nan 0.000 0.450 440 I N -2.558 117.983 120.570 -0.048 0.000 3.883 440 I HA 0.296 4.468 4.170 0.003 0.000 0.326 440 I C 0.366 176.478 176.117 -0.008 0.000 1.283 440 I CA 0.249 61.554 61.300 0.008 0.000 1.161 440 I CB -0.447 37.550 38.000 -0.006 0.000 1.012 440 I HN 0.660 nan 8.210 nan 0.000 0.421 441 N N -0.437 118.252 118.700 -0.018 0.000 2.831 441 N HA 0.252 4.994 4.740 0.003 0.000 0.276 441 N C -0.213 175.377 175.510 0.132 0.000 1.416 441 N CA -0.354 52.711 53.050 0.025 0.000 0.799 441 N CB 0.706 39.178 38.487 -0.025 0.000 1.554 441 N HN 0.024 nan 8.380 nan 0.000 0.541 442 D N -2.049 118.449 120.400 0.163 0.000 2.328 442 D HA 0.098 4.740 4.640 0.003 0.000 0.226 442 D C -0.273 176.245 176.300 0.363 0.000 1.066 442 D CA 0.424 54.573 54.000 0.248 0.000 0.861 442 D CB -0.007 40.901 40.800 0.180 0.000 0.912 442 D HN 0.465 nan 8.370 nan 0.000 0.521 443 D N -1.050 119.540 120.400 0.318 0.000 2.626 443 D HA 0.121 4.763 4.640 0.003 0.000 0.274 443 D C 0.268 176.757 176.300 0.314 0.000 1.045 443 D CA 0.487 54.715 54.000 0.381 0.000 0.925 443 D CB 0.851 41.901 40.800 0.417 0.000 1.260 443 D HN 0.425 nan 8.370 nan 0.000 0.490 444 Y N 0.000 120.335 120.300 0.058 0.000 2.660 444 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 444 Y CA 0.000 58.113 58.100 0.021 0.000 1.940 444 Y CB 0.000 38.455 38.460 -0.009 0.000 1.050 444 Y HN 0.000 nan 8.280 nan 0.000 0.758