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 3fks_1_W DATA FIRST_RESID 8 DATA SEQUENCE PITGKVTAVI GAIVDVHFEQ SELPAILNAL EIKTPQGKLV LEVAQHLGEN DATA SEQUENCE TVRTIAMDGT EGLVRGEKVL DTGGPISVPV GRETLGRIIN VIGEPIDERG DATA SEQUENCE PIKSKLRKPI HADPPSFAEQ STSAEILETG IKVVDLLAPY ARGGKIGLFG DATA SEQUENCE GAGVGKTVFI QELINNIAKA HGGFSVFTGV GERTREGNDL YREMKETGVI DATA SEQUENCE NLEGESKVAL VFGQMNEPPG ARARVALTGL TIAEYFRDEE GQDVLLFIDN DATA SEQUENCE IFRFTQAGSE VSALLGRIPS AVGYQPTLAT DMGLLQERIT TTKKGSVTSV DATA SEQUENCE QAVYVPADDL TDPAPATTFA HLDATTVLSR GISELGIYPA VDPLDSKSRL DATA SEQUENCE LDAAVVGQEH YDVASKVQET LQTYKSLQDI IAILGMDELS EQDKLTVERA DATA SEQUENCE RKIQRFLSQP FAVAEVFTGI PGKLVRLKDT VASFKAVLEG KYDNIPEHAF DATA SEQUENCE YMVGGIEDVV AKAEKL 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.324 177.300 0.039 0.000 1.155 8 P CA 0.000 63.115 63.100 0.025 0.000 0.800 8 P CB 0.000 31.716 31.700 0.027 0.000 0.726 9 I N 0.935 121.539 120.570 0.056 0.000 2.404 9 I HA 0.389 4.559 4.170 0.000 0.000 0.293 9 I C 0.347 176.572 176.117 0.180 0.000 0.992 9 I CA -0.507 60.852 61.300 0.099 0.000 1.149 9 I CB 2.227 40.259 38.000 0.053 0.000 1.315 9 I HN 0.237 nan 8.210 nan 0.000 0.446 10 T N 3.821 118.485 114.554 0.182 0.000 2.909 10 T HA 0.605 4.955 4.350 0.000 0.000 0.289 10 T C 0.200 175.004 174.700 0.173 0.000 1.005 10 T CA -0.578 61.613 62.100 0.151 0.000 1.084 10 T CB 1.516 70.431 68.868 0.079 0.000 0.975 10 T HN 0.880 nan 8.240 nan 0.000 0.509 11 G N 1.456 110.241 108.800 -0.024 0.000 2.740 11 G HA2 0.568 4.528 3.960 0.000 0.000 0.296 11 G HA3 0.568 4.528 3.960 0.000 0.000 0.296 11 G C -1.506 173.203 174.900 -0.318 0.000 1.439 11 G CA -0.913 43.881 45.100 -0.510 0.000 1.066 11 G HN 0.413 nan 8.290 nan 0.000 0.527 12 K N 1.070 121.290 120.400 -0.302 0.000 2.213 12 K HA 0.510 4.830 4.320 0.000 0.000 0.270 12 K C 0.252 176.762 176.600 -0.149 0.000 1.002 12 K CA -0.551 55.642 56.287 -0.157 0.000 0.868 12 K CB 2.057 34.498 32.500 -0.098 0.000 1.093 12 K HN 0.318 nan 8.250 nan 0.000 0.454 13 V N 3.549 123.401 119.914 -0.104 0.000 2.540 13 V HA -0.061 4.059 4.120 0.000 0.000 0.297 13 V C 0.810 176.869 176.094 -0.060 0.000 1.024 13 V CA 0.680 62.937 62.300 -0.073 0.000 1.105 13 V CB 0.627 32.422 31.823 -0.047 0.000 0.938 13 V HN 0.910 nan 8.190 nan 0.000 0.482 14 T N 2.680 117.208 114.554 -0.043 0.000 3.042 14 T HA 0.455 4.805 4.350 0.000 0.000 0.245 14 T C 0.488 175.173 174.700 -0.025 0.000 1.029 14 T CA 0.786 62.865 62.100 -0.035 0.000 1.120 14 T CB 0.557 69.421 68.868 -0.007 0.000 0.917 14 T HN 0.881 nan 8.240 nan 0.000 0.467 15 A N 0.683 123.493 122.820 -0.016 0.000 2.547 15 A HA 0.693 5.013 4.320 0.000 0.000 0.297 15 A C -1.655 175.923 177.584 -0.010 0.000 1.056 15 A CA -0.530 51.500 52.037 -0.012 0.000 0.688 15 A CB 1.653 20.649 19.000 -0.006 0.000 1.282 15 A HN 0.078 nan 8.150 nan 0.000 0.400 16 V N 2.953 122.861 119.914 -0.010 0.000 2.462 16 V HA 0.396 4.516 4.120 0.000 0.000 0.288 16 V C -1.290 174.800 176.094 -0.007 0.000 1.020 16 V CA -0.050 62.245 62.300 -0.008 0.000 0.857 16 V CB 1.011 32.828 31.823 -0.009 0.000 1.013 16 V HN 0.668 nan 8.190 nan 0.000 0.431 17 I N 4.607 125.173 120.570 -0.006 0.000 2.390 17 I HA 0.733 4.903 4.170 0.000 0.000 0.283 17 I C 1.160 177.273 176.117 -0.007 0.000 1.016 17 I CA 0.716 62.012 61.300 -0.006 0.000 1.151 17 I CB 1.150 39.147 38.000 -0.006 0.000 1.293 17 I HN 0.718 nan 8.210 nan 0.000 0.458 18 G N 5.264 114.060 108.800 -0.007 0.000 3.434 18 G HA2 -0.346 3.614 3.960 0.000 0.000 0.343 18 G HA3 -0.346 3.614 3.960 0.000 0.000 0.343 18 G C 0.766 175.661 174.900 -0.007 0.000 1.240 18 G CA 0.694 45.790 45.100 -0.007 0.000 0.996 18 G HN 1.110 nan 8.290 nan 0.000 0.650 19 A N -0.723 122.093 122.820 -0.008 0.000 2.605 19 A HA 0.720 5.040 4.320 0.000 0.000 0.292 19 A C -0.059 177.521 177.584 -0.006 0.000 1.055 19 A CA 0.236 52.269 52.037 -0.007 0.000 0.969 19 A CB 0.429 19.424 19.000 -0.009 0.000 1.236 19 A HN 0.754 nan 8.150 nan 0.000 0.534 20 I N 0.453 121.019 120.570 -0.006 0.000 2.418 20 I HA 0.435 4.605 4.170 0.000 0.000 0.287 20 I C -0.522 175.592 176.117 -0.004 0.000 1.008 20 I CA -0.590 60.707 61.300 -0.006 0.000 1.104 20 I CB 2.071 40.066 38.000 -0.007 0.000 1.264 20 I HN -0.056 nan 8.210 nan 0.000 0.438 21 V N 4.375 124.288 119.914 -0.002 0.000 2.581 21 V HA 0.562 4.682 4.120 0.000 0.000 0.303 21 V C -0.843 175.253 176.094 0.003 0.000 1.041 21 V CA -0.696 61.604 62.300 0.000 0.000 0.907 21 V CB 1.952 33.778 31.823 0.004 0.000 0.994 21 V HN 0.553 nan 8.190 nan 0.000 0.442 22 D N 2.575 122.975 120.400 0.001 0.000 2.408 22 D HA 0.577 5.217 4.640 0.000 0.000 0.243 22 D C -0.711 175.589 176.300 -0.001 0.000 1.075 22 D CA -0.124 53.881 54.000 0.008 0.000 0.832 22 D CB 2.226 43.032 40.800 0.010 0.000 1.162 22 D HN 0.276 nan 8.370 nan 0.000 0.515 23 V N 2.113 122.032 119.914 0.009 0.000 2.513 23 V HA 0.261 4.381 4.120 0.000 0.000 0.299 23 V C 0.017 176.030 176.094 -0.135 0.000 1.035 23 V CA -0.844 61.400 62.300 -0.093 0.000 0.889 23 V CB 2.091 33.861 31.823 -0.087 0.000 0.988 23 V HN 0.557 nan 8.190 nan 0.000 0.440 24 H N 3.384 122.229 119.070 -0.375 0.000 2.467 24 H HA 0.588 5.144 4.556 0.000 0.000 0.326 24 H C -1.477 173.543 175.328 -0.513 0.000 1.094 24 H CA -0.098 55.788 56.048 -0.270 0.000 1.253 24 H CB 1.365 31.032 29.762 -0.158 0.000 1.439 24 H HN 0.532 nan 8.280 nan 0.000 0.479 25 F N 1.309 121.003 119.950 -0.428 0.000 3.305 25 F HA 0.345 4.872 4.527 0.000 0.000 0.292 25 F C 0.157 175.771 175.800 -0.309 0.000 1.516 25 F CA -0.676 57.183 58.000 -0.235 0.000 1.010 25 F CB 0.516 39.450 39.000 -0.110 0.000 1.738 25 F HN 0.398 nan 8.300 nan 0.000 0.402 26 E N 0.473 120.742 120.200 0.114 0.000 2.359 26 E HA 0.256 4.606 4.350 0.000 0.000 0.266 26 E C -1.330 175.278 176.600 0.014 0.000 0.920 26 E CA -0.793 55.624 56.400 0.029 0.000 0.788 26 E CB 1.711 31.446 29.700 0.059 0.000 1.279 26 E HN 0.453 nan 8.360 nan 0.000 0.438 27 Q N -0.355 119.447 119.800 0.004 0.000 2.364 27 Q HA 0.181 4.521 4.340 0.000 0.000 0.267 27 Q C 0.108 176.102 176.000 -0.012 0.000 0.999 27 Q CA 0.233 56.034 55.803 -0.004 0.000 0.886 27 Q CB 0.146 28.885 28.738 0.001 0.000 1.243 27 Q HN 0.640 nan 8.270 nan 0.000 0.415 28 S N -0.041 115.643 115.700 -0.027 0.000 3.521 28 S HA -0.296 4.174 4.470 0.000 0.000 0.362 28 S C 0.304 174.881 174.600 -0.038 0.000 1.044 28 S CA 1.599 59.776 58.200 -0.038 0.000 1.091 28 S CB -1.500 61.682 63.200 -0.029 0.000 0.908 28 S HN 0.977 nan 8.310 nan 0.000 0.473 29 E N -1.010 119.164 120.200 -0.045 0.000 2.703 29 E HA 0.301 4.651 4.350 0.000 0.000 0.214 29 E C 0.058 176.577 176.600 -0.135 0.000 0.944 29 E CA -0.356 56.008 56.400 -0.060 0.000 1.299 29 E CB 0.364 30.054 29.700 -0.016 0.000 1.189 29 E HN 0.740 nan 8.360 nan 0.000 0.597 30 L N 3.183 124.336 121.223 -0.117 0.000 2.456 30 L HA 0.225 4.565 4.340 0.000 0.000 0.272 30 L C -2.064 174.695 176.870 -0.184 0.000 1.189 30 L CA -1.532 53.202 54.840 -0.177 0.000 0.846 30 L CB -0.069 42.021 42.059 0.052 0.000 1.111 30 L HN -0.012 nan 8.230 nan 0.000 0.475 31 P HA 0.135 nan 4.420 nan 0.000 0.271 31 P C -0.431 176.865 177.300 -0.008 0.000 1.216 31 P CA -0.288 62.691 63.100 -0.201 0.000 0.776 31 P CB 0.780 32.305 31.700 -0.292 0.000 0.881 32 A N 3.715 126.533 122.820 -0.003 0.000 2.307 32 A HA 0.240 4.560 4.320 0.000 0.000 0.271 32 A C 0.434 178.052 177.584 0.055 0.000 1.188 32 A CA -0.174 51.900 52.037 0.060 0.000 0.810 32 A CB -0.279 18.724 19.000 0.004 0.000 1.123 32 A HN 0.462 nan 8.150 nan 0.000 0.509 33 I N -0.111 120.495 120.570 0.059 0.000 2.519 33 I HA 0.178 4.348 4.170 0.000 0.000 0.287 33 I C 0.930 177.004 176.117 -0.072 0.000 1.047 33 I CA 0.550 61.843 61.300 -0.011 0.000 1.381 33 I CB 0.524 38.525 38.000 0.001 0.000 1.417 33 I HN 0.740 nan 8.210 nan 0.000 0.540 34 L N 2.260 123.420 121.223 -0.106 0.000 4.892 34 L HA -0.254 4.086 4.340 0.000 0.000 0.403 34 L C 0.227 177.060 176.870 -0.062 0.000 0.913 34 L CA 0.204 54.952 54.840 -0.153 0.000 1.653 34 L CB -1.524 40.345 42.059 -0.317 0.000 1.780 34 L HN 0.658 nan 8.230 nan 0.000 0.597 35 N N 0.945 119.619 118.700 -0.044 0.000 2.415 35 N HA 0.492 5.232 4.740 0.000 0.000 0.248 35 N C 0.292 175.799 175.510 -0.004 0.000 1.271 35 N CA 0.824 53.860 53.050 -0.024 0.000 0.913 35 N CB 0.644 39.104 38.487 -0.044 0.000 1.129 35 N HN 0.300 nan 8.380 nan 0.000 0.444 36 A N 1.573 124.399 122.820 0.009 0.000 2.276 36 A HA 0.606 4.926 4.320 0.000 0.000 0.316 36 A C -0.574 177.025 177.584 0.025 0.000 1.229 36 A CA -0.594 51.457 52.037 0.023 0.000 0.851 36 A CB 0.119 19.137 19.000 0.029 0.000 1.165 36 A HN 0.579 nan 8.150 nan 0.000 0.513 37 L N 2.533 123.778 121.223 0.037 0.000 2.333 37 L HA 0.471 4.811 4.340 0.000 0.000 0.280 37 L C -0.031 176.869 176.870 0.050 0.000 1.004 37 L CA -0.340 54.535 54.840 0.058 0.000 0.820 37 L CB 1.836 43.948 42.059 0.088 0.000 1.247 37 L HN 0.752 nan 8.230 nan 0.000 0.416 38 E N 3.166 123.396 120.200 0.050 0.000 2.202 38 E HA 0.635 4.985 4.350 0.000 0.000 0.272 38 E C -1.266 175.356 176.600 0.037 0.000 0.951 38 E CA -0.838 55.585 56.400 0.037 0.000 0.813 38 E CB 2.916 32.634 29.700 0.031 0.000 1.151 38 E HN 0.295 nan 8.360 nan 0.000 0.398 39 I N 2.214 122.799 120.570 0.026 0.000 2.499 39 I HA 0.080 4.250 4.170 0.000 0.000 0.288 39 I C -0.422 175.703 176.117 0.014 0.000 1.048 39 I CA -0.711 60.600 61.300 0.019 0.000 1.062 39 I CB 1.769 39.778 38.000 0.014 0.000 1.238 39 I HN 0.315 nan 8.210 nan 0.000 0.426 40 K N 4.211 124.618 120.400 0.012 0.000 2.166 40 K HA 0.290 4.610 4.320 0.000 0.000 0.273 40 K C -0.129 176.474 176.600 0.005 0.000 1.095 40 K CA -0.365 55.927 56.287 0.009 0.000 0.985 40 K CB -0.615 31.890 32.500 0.008 0.000 1.172 40 K HN 0.660 nan 8.250 nan 0.000 0.401 41 T N -0.156 114.401 114.554 0.005 0.000 2.899 41 T HA 0.202 4.552 4.350 0.000 0.000 0.284 41 T C -1.595 173.106 174.700 0.002 0.000 1.004 41 T CA -1.954 60.148 62.100 0.003 0.000 1.043 41 T CB 1.238 70.108 68.868 0.003 0.000 1.013 41 T HN 0.152 nan 8.240 nan 0.000 0.518 42 P HA -0.115 nan 4.420 nan 0.000 0.217 42 P C 1.302 178.602 177.300 -0.000 0.000 1.148 42 P CA 1.075 64.175 63.100 -0.000 0.000 0.828 42 P CB 0.138 31.838 31.700 -0.001 0.000 0.783 43 Q N -1.683 118.117 119.800 -0.000 0.000 2.063 43 Q HA 0.223 4.563 4.340 0.000 0.000 0.194 43 Q C 1.872 177.872 176.000 0.000 0.000 0.974 43 Q CA 1.802 57.605 55.803 -0.000 0.000 0.827 43 Q CB -0.909 27.828 28.738 -0.001 0.000 0.902 43 Q HN 0.263 nan 8.270 nan 0.000 0.462 44 G N -0.734 108.067 108.800 0.002 0.000 2.736 44 G HA2 0.322 4.282 3.960 0.000 0.000 0.152 44 G HA3 0.322 4.282 3.960 0.000 0.000 0.152 44 G C -0.947 173.956 174.900 0.005 0.000 1.537 44 G CA 0.020 45.122 45.100 0.003 0.000 0.861 44 G HN 0.187 nan 8.290 nan 0.000 0.736 45 K N -1.110 119.293 120.400 0.006 0.000 2.548 45 K HA 0.750 5.070 4.320 0.000 0.000 0.282 45 K C -2.198 174.409 176.600 0.010 0.000 1.006 45 K CA -0.913 55.379 56.287 0.009 0.000 0.892 45 K CB 2.292 34.799 32.500 0.011 0.000 1.499 45 K HN 0.452 nan 8.250 nan 0.000 0.433 46 L N 1.556 122.786 121.223 0.013 0.000 2.427 46 L HA 0.359 4.699 4.340 0.000 0.000 0.264 46 L C -1.559 175.322 176.870 0.019 0.000 0.989 46 L CA -0.503 54.345 54.840 0.014 0.000 0.865 46 L CB 1.875 43.941 42.059 0.011 0.000 1.209 46 L HN 0.575 nan 8.230 nan 0.000 0.430 47 V N 5.651 125.577 119.914 0.020 0.000 2.649 47 V HA 0.439 4.559 4.120 0.000 0.000 0.292 47 V C 0.185 176.294 176.094 0.026 0.000 1.055 47 V CA -0.348 61.967 62.300 0.025 0.000 1.023 47 V CB 1.281 33.120 31.823 0.026 0.000 0.992 47 V HN 0.589 nan 8.190 nan 0.000 0.480 48 L N 3.536 124.777 121.223 0.030 0.000 2.401 48 L HA 0.618 4.958 4.340 0.000 0.000 0.266 48 L C -0.346 176.540 176.870 0.025 0.000 0.991 48 L CA -0.450 54.407 54.840 0.027 0.000 0.818 48 L CB 2.407 44.485 42.059 0.032 0.000 1.321 48 L HN 0.636 nan 8.230 nan 0.000 0.413 49 E N 1.536 121.747 120.200 0.017 0.000 2.158 49 E HA 0.418 4.768 4.350 0.000 0.000 0.271 49 E C -1.157 175.432 176.600 -0.019 0.000 0.911 49 E CA -0.782 55.622 56.400 0.008 0.000 0.767 49 E CB 2.142 31.857 29.700 0.025 0.000 1.120 49 E HN 0.323 nan 8.360 nan 0.000 0.405 50 V N 3.712 123.601 119.914 -0.041 0.000 2.585 50 V HA 0.155 4.275 4.120 0.000 0.000 0.296 50 V C 0.795 176.836 176.094 -0.088 0.000 1.035 50 V CA 0.834 63.085 62.300 -0.082 0.000 1.084 50 V CB 0.832 32.587 31.823 -0.114 0.000 0.953 50 V HN 0.899 nan 8.190 nan 0.000 0.483 51 A N 3.880 126.641 122.820 -0.097 0.000 1.964 51 A HA 0.362 4.682 4.320 0.000 0.000 0.198 51 A C 0.635 178.177 177.584 -0.070 0.000 1.599 51 A CA 0.094 52.090 52.037 -0.069 0.000 0.968 51 A CB 0.462 19.436 19.000 -0.043 0.000 1.029 51 A HN 0.739 nan 8.150 nan 0.000 0.508 52 Q N -0.494 119.242 119.800 -0.107 0.000 2.456 52 Q HA 0.416 4.756 4.340 0.000 0.000 0.283 52 Q C -1.663 174.229 176.000 -0.181 0.000 1.084 52 Q CA -0.704 55.056 55.803 -0.071 0.000 0.801 52 Q CB 1.814 30.542 28.738 -0.017 0.000 1.434 52 Q HN 0.521 nan 8.270 nan 0.000 0.419 53 H N 2.420 121.494 119.070 0.006 0.000 2.643 53 H HA 0.202 4.758 4.556 0.000 0.000 0.259 53 H C 0.689 176.027 175.328 0.016 0.000 1.298 53 H CA -0.024 56.031 56.048 0.012 0.000 1.301 53 H CB 0.521 30.283 29.762 0.000 0.000 1.422 53 H HN 0.539 nan 8.280 nan 0.000 0.521 54 L N 1.759 123.030 121.223 0.080 0.000 2.351 54 L HA -0.120 4.220 4.340 0.000 0.000 0.220 54 L C 1.195 178.108 176.870 0.070 0.000 1.127 54 L CA 1.129 56.006 54.840 0.062 0.000 0.786 54 L CB -0.161 41.923 42.059 0.043 0.000 0.914 54 L HN 0.780 nan 8.230 nan 0.000 0.443 55 G N -0.576 108.279 108.800 0.092 0.000 2.629 55 G HA2 -0.135 3.825 3.960 0.000 0.000 0.686 55 G HA3 -0.135 3.825 3.960 0.000 0.000 0.686 55 G C -0.008 174.934 174.900 0.069 0.000 1.232 55 G CA -0.404 44.740 45.100 0.073 0.000 0.803 55 G HN 0.284 nan 8.290 nan 0.000 0.638 56 E N 0.035 120.269 120.200 0.056 0.000 2.476 56 E HA -0.247 4.103 4.350 0.000 0.000 0.251 56 E C 0.578 177.210 176.600 0.054 0.000 1.130 56 E CA 0.699 57.135 56.400 0.060 0.000 0.736 56 E CB -1.050 28.693 29.700 0.072 0.000 1.298 56 E HN 1.356 nan 8.360 nan 0.000 0.400 57 N N -1.198 117.522 118.700 0.033 0.000 2.783 57 N HA -0.125 4.615 4.740 0.000 0.000 0.247 57 N C -1.210 174.287 175.510 -0.022 0.000 1.089 57 N CA 1.808 54.844 53.050 -0.022 0.000 0.690 57 N CB -1.397 36.989 38.487 -0.168 0.000 0.991 57 N HN 0.292 nan 8.380 nan 0.000 0.552 58 T N -0.793 113.812 114.554 0.085 0.000 2.971 58 T HA 0.621 4.971 4.350 0.000 0.000 0.304 58 T C 0.354 175.105 174.700 0.086 0.000 1.038 58 T CA -0.650 61.510 62.100 0.099 0.000 1.007 58 T CB 2.509 71.438 68.868 0.101 0.000 1.055 58 T HN 0.163 nan 8.240 nan 0.000 0.451 59 V N 1.067 121.023 119.914 0.070 0.000 2.975 59 V HA 0.773 4.893 4.120 0.000 0.000 0.318 59 V C -0.160 175.914 176.094 -0.032 0.000 1.077 59 V CA -1.368 60.896 62.300 -0.060 0.000 1.000 59 V CB 1.776 33.523 31.823 -0.126 0.000 1.066 59 V HN 0.858 nan 8.190 nan 0.000 0.452 60 R N 1.649 122.104 120.500 -0.075 0.000 2.337 60 R HA 0.624 4.964 4.340 0.000 0.000 0.319 60 R C -0.318 175.957 176.300 -0.043 0.000 0.954 60 R CA 0.069 56.145 56.100 -0.039 0.000 0.840 60 R CB 1.277 31.559 30.300 -0.030 0.000 1.164 60 R HN 1.149 nan 8.270 nan 0.000 0.472 61 T N 1.721 116.264 114.554 -0.019 0.000 2.940 61 T HA 0.603 4.953 4.350 0.000 0.000 0.288 61 T C 0.118 174.814 174.700 -0.007 0.000 1.033 61 T CA -0.925 61.167 62.100 -0.013 0.000 1.033 61 T CB 1.262 70.133 68.868 0.006 0.000 1.079 61 T HN 0.426 nan 8.240 nan 0.000 0.496 62 I N -0.207 120.360 120.570 -0.004 0.000 2.562 62 I HA 0.835 5.005 4.170 0.000 0.000 0.301 62 I C 0.359 176.479 176.117 0.005 0.000 1.003 62 I CA -1.559 59.740 61.300 -0.002 0.000 1.127 62 I CB 0.871 38.868 38.000 -0.005 0.000 1.304 62 I HN 0.939 nan 8.210 nan 0.000 0.446 63 A N 5.344 128.165 122.820 0.003 0.000 2.366 63 A HA 0.601 4.921 4.320 0.000 0.000 0.249 63 A C 0.535 178.124 177.584 0.010 0.000 1.084 63 A CA -0.227 51.814 52.037 0.006 0.000 0.794 63 A CB 0.335 19.336 19.000 0.002 0.000 1.034 63 A HN 0.850 nan 8.150 nan 0.000 0.491 64 M N 0.280 119.888 119.600 0.013 0.000 2.414 64 M HA 0.288 4.768 4.480 0.000 0.000 0.357 64 M C -0.606 175.702 176.300 0.014 0.000 1.059 64 M CA 0.157 55.466 55.300 0.016 0.000 0.959 64 M CB -0.567 32.046 32.600 0.022 0.000 1.522 64 M HN 0.892 nan 8.290 nan 0.000 0.551 65 D N -1.255 119.150 120.400 0.009 0.000 2.807 65 D HA 0.374 5.014 4.640 0.000 0.000 0.279 65 D C -0.358 175.945 176.300 0.004 0.000 1.247 65 D CA -0.123 53.881 54.000 0.007 0.000 0.749 65 D CB 0.847 41.652 40.800 0.008 0.000 1.264 65 D HN 0.126 nan 8.370 nan 0.000 0.421 66 G N -0.108 108.693 108.800 0.002 0.000 2.150 66 G HA2 0.317 4.277 3.960 0.000 0.000 0.250 66 G HA3 0.317 4.277 3.960 0.000 0.000 0.250 66 G C 0.886 175.786 174.900 0.000 0.000 1.179 66 G CA 0.728 45.828 45.100 0.000 0.000 0.934 66 G HN 0.493 nan 8.290 nan 0.000 0.453 67 T N -0.297 114.256 114.554 -0.001 0.000 3.186 67 T HA 0.153 4.503 4.350 0.000 0.000 0.257 67 T C 0.682 175.380 174.700 -0.003 0.000 1.029 67 T CA -0.223 61.876 62.100 -0.001 0.000 0.916 67 T CB 0.095 68.962 68.868 -0.002 0.000 1.041 67 T HN 0.623 nan 8.240 nan 0.000 0.562 68 E N 1.951 122.149 120.200 -0.003 0.000 2.161 68 E HA 0.364 4.714 4.350 0.000 0.000 0.263 68 E C 0.553 177.151 176.600 -0.004 0.000 1.185 68 E CA -0.104 56.294 56.400 -0.004 0.000 0.938 68 E CB -0.394 29.304 29.700 -0.003 0.000 1.023 68 E HN 0.597 nan 8.360 nan 0.000 0.433 69 G N 3.771 112.568 108.800 -0.005 0.000 2.766 69 G HA2 -0.049 3.911 3.960 0.000 0.000 0.208 69 G HA3 -0.049 3.911 3.960 0.000 0.000 0.208 69 G C -0.739 174.157 174.900 -0.006 0.000 0.991 69 G CA -0.628 44.468 45.100 -0.005 0.000 1.212 69 G HN 0.450 nan 8.290 nan 0.000 0.617 70 L N 0.983 122.202 121.223 -0.007 0.000 2.409 70 L HA 0.586 4.926 4.340 0.000 0.000 0.272 70 L C 0.375 177.238 176.870 -0.012 0.000 0.980 70 L CA -1.344 53.491 54.840 -0.009 0.000 0.826 70 L CB 2.321 44.374 42.059 -0.009 0.000 1.268 70 L HN 0.115 nan 8.230 nan 0.000 0.407 71 V N 3.323 123.229 119.914 -0.014 0.000 2.461 71 V HA 0.268 4.388 4.120 0.000 0.000 0.275 71 V C 0.623 176.704 176.094 -0.022 0.000 1.047 71 V CA -0.624 61.666 62.300 -0.017 0.000 0.955 71 V CB 1.114 32.927 31.823 -0.016 0.000 0.988 71 V HN 0.664 nan 8.190 nan 0.000 0.471 72 R N 3.959 124.444 120.500 -0.025 0.000 2.488 72 R HA 0.374 4.714 4.340 0.000 0.000 0.306 72 R C 1.061 177.337 176.300 -0.041 0.000 1.271 72 R CA 0.732 56.813 56.100 -0.032 0.000 1.022 72 R CB -0.231 30.049 30.300 -0.032 0.000 1.054 72 R HN 1.131 nan 8.270 nan 0.000 0.500 73 G N 2.214 110.987 108.800 -0.045 0.000 2.161 73 G HA2 -0.170 3.790 3.960 0.000 0.000 0.140 73 G HA3 -0.170 3.790 3.960 0.000 0.000 0.140 73 G C -0.226 174.647 174.900 -0.044 0.000 1.040 73 G CA -0.780 44.289 45.100 -0.053 0.000 0.735 73 G HN 0.516 nan 8.290 nan 0.000 0.496 74 E N 0.900 121.077 120.200 -0.037 0.000 2.316 74 E HA 0.234 4.584 4.350 0.000 0.000 0.275 74 E C 0.559 177.142 176.600 -0.029 0.000 1.029 74 E CA -0.411 55.973 56.400 -0.026 0.000 0.871 74 E CB 1.020 30.710 29.700 -0.018 0.000 1.022 74 E HN 0.272 nan 8.360 nan 0.000 0.418 75 K N 2.649 123.039 120.400 -0.018 0.000 2.440 75 K HA -0.025 4.295 4.320 0.000 0.000 0.275 75 K C -1.007 175.595 176.600 0.003 0.000 1.082 75 K CA 0.073 56.355 56.287 -0.009 0.000 1.135 75 K CB 0.230 32.733 32.500 0.004 0.000 0.864 75 K HN 0.189 nan 8.250 nan 0.000 0.479 76 V N 6.640 126.557 119.914 0.005 0.000 2.384 76 V HA 0.252 4.372 4.120 0.000 0.000 0.287 76 V C -0.506 175.664 176.094 0.126 0.000 1.020 76 V CA -0.978 61.352 62.300 0.050 0.000 0.850 76 V CB 1.269 33.111 31.823 0.032 0.000 0.987 76 V HN 0.623 nan 8.190 nan 0.000 0.436 77 L N 4.494 125.783 121.223 0.109 0.000 2.282 77 L HA 0.600 4.940 4.340 0.000 0.000 0.288 77 L C -0.208 176.725 176.870 0.105 0.000 1.033 77 L CA 0.003 54.909 54.840 0.110 0.000 0.807 77 L CB 1.427 43.524 42.059 0.064 0.000 1.209 77 L HN 0.731 nan 8.230 nan 0.000 0.423 78 D N 1.912 122.370 120.400 0.096 0.000 2.312 78 D HA 0.124 4.764 4.640 0.000 0.000 0.252 78 D C 1.039 177.344 176.300 0.009 0.000 1.150 78 D CA 0.367 54.380 54.000 0.022 0.000 0.870 78 D CB 1.418 42.172 40.800 -0.078 0.000 1.153 78 D HN 0.702 nan 8.370 nan 0.000 0.457 79 T N 0.898 115.455 114.554 0.006 0.000 3.148 79 T HA 0.321 4.671 4.350 0.000 0.000 0.253 79 T C 1.452 176.149 174.700 -0.005 0.000 1.134 79 T CA 0.568 62.671 62.100 0.006 0.000 1.051 79 T CB -0.098 68.777 68.868 0.011 0.000 0.959 79 T HN 0.679 nan 8.240 nan 0.000 0.525 80 G N 0.735 109.523 108.800 -0.020 0.000 4.677 80 G HA2 -0.062 3.898 3.960 0.000 0.000 0.215 80 G HA3 -0.062 3.898 3.960 0.000 0.000 0.215 80 G C 0.524 175.410 174.900 -0.022 0.000 1.506 80 G CA -0.090 44.994 45.100 -0.025 0.000 1.016 80 G HN 1.045 nan 8.290 nan 0.000 0.653 81 G N 1.305 110.100 108.800 -0.008 0.000 2.702 81 G HA2 0.737 4.697 3.960 0.000 0.000 0.254 81 G HA3 0.737 4.697 3.960 0.000 0.000 0.254 81 G C -2.577 172.329 174.900 0.009 0.000 1.380 81 G CA -0.298 44.802 45.100 -0.000 0.000 1.042 81 G HN 0.576 nan 8.290 nan 0.000 0.557 82 P HA 0.253 nan 4.420 nan 0.000 0.275 82 P C -0.053 177.285 177.300 0.064 0.000 1.266 82 P CA -0.522 62.611 63.100 0.055 0.000 0.793 82 P CB 0.603 32.362 31.700 0.099 0.000 1.074 83 I N 0.234 120.858 120.570 0.090 0.000 2.742 83 I HA -0.025 4.145 4.170 0.000 0.000 0.287 83 I C 0.863 177.009 176.117 0.049 0.000 1.186 83 I CA 0.687 62.026 61.300 0.065 0.000 1.417 83 I CB -0.444 37.600 38.000 0.074 0.000 1.377 83 I HN 0.310 nan 8.210 nan 0.000 0.556 84 S N 6.478 122.195 115.700 0.027 0.000 2.549 84 S HA 0.825 5.295 4.470 0.000 0.000 0.297 84 S C -0.414 174.187 174.600 0.002 0.000 1.115 84 S CA -0.775 57.433 58.200 0.014 0.000 1.059 84 S CB 2.130 65.334 63.200 0.007 0.000 1.046 84 S HN 0.512 nan 8.310 nan 0.000 0.506 85 V N -1.932 117.977 119.914 -0.008 0.000 2.876 85 V HA 0.761 4.881 4.120 0.000 0.000 0.312 85 V C -2.975 173.096 176.094 -0.038 0.000 1.085 85 V CA -2.835 59.455 62.300 -0.016 0.000 0.945 85 V CB 1.516 33.334 31.823 -0.009 0.000 1.017 85 V HN 0.814 nan 8.190 nan 0.000 0.428 86 P HA 0.314 nan 4.420 nan 0.000 0.269 86 P C -0.489 176.745 177.300 -0.110 0.000 1.209 86 P CA 0.231 63.282 63.100 -0.081 0.000 0.776 86 P CB 1.358 33.023 31.700 -0.059 0.000 0.876 87 V N -1.642 118.136 119.914 -0.227 0.000 3.114 87 V HA 0.978 5.098 4.120 0.000 0.000 0.308 87 V C 0.001 175.755 176.094 -0.566 0.000 1.168 87 V CA -0.099 61.999 62.300 -0.338 0.000 1.015 87 V CB 1.328 32.884 31.823 -0.444 0.000 1.050 87 V HN 1.030 nan 8.190 nan 0.000 0.433 88 G N 2.235 110.705 108.800 -0.550 0.000 2.352 88 G HA2 -0.041 3.919 3.960 0.000 0.000 0.324 88 G HA3 -0.041 3.919 3.960 0.000 0.000 0.324 88 G C -0.136 174.594 174.900 -0.285 0.000 1.249 88 G CA -0.127 44.656 45.100 -0.529 0.000 1.053 88 G HN 0.917 nan 8.290 nan 0.000 0.492 89 R N 0.181 120.550 120.500 -0.219 0.000 2.313 89 R HA 0.106 4.446 4.340 0.000 0.000 0.199 89 R C 1.357 177.615 176.300 -0.070 0.000 0.958 89 R CA 0.618 56.639 56.100 -0.132 0.000 1.047 89 R CB 0.125 30.337 30.300 -0.146 0.000 0.955 89 R HN 0.442 nan 8.270 nan 0.000 0.481 90 E N 0.138 120.295 120.200 -0.071 0.000 2.502 90 E HA -0.051 4.299 4.350 0.000 0.000 0.194 90 E C 1.534 178.122 176.600 -0.019 0.000 1.062 90 E CA 1.014 57.386 56.400 -0.045 0.000 0.867 90 E CB 0.492 30.156 29.700 -0.060 0.000 0.888 90 E HN 0.369 nan 8.360 nan 0.000 0.510 91 T N -2.274 112.282 114.554 0.003 0.000 3.037 91 T HA 0.141 4.491 4.350 0.000 0.000 0.252 91 T C 1.194 175.922 174.700 0.047 0.000 1.073 91 T CA -0.232 61.887 62.100 0.032 0.000 1.091 91 T CB -0.100 68.804 68.868 0.060 0.000 0.935 91 T HN -0.052 nan 8.240 nan 0.000 0.488 92 L N 2.523 123.770 121.223 0.039 0.000 2.615 92 L HA 0.373 4.713 4.340 0.000 0.000 0.271 92 L C 1.491 178.389 176.870 0.046 0.000 1.183 92 L CA 1.064 55.917 54.840 0.023 0.000 0.933 92 L CB -0.306 41.725 42.059 -0.047 0.000 1.199 92 L HN 0.660 nan 8.230 nan 0.000 0.487 93 G N 2.570 111.415 108.800 0.075 0.000 2.130 93 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 93 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 93 G C -0.033 174.940 174.900 0.121 0.000 0.999 93 G CA -0.639 44.526 45.100 0.109 0.000 0.686 93 G HN 0.491 nan 8.290 nan 0.000 0.515 94 R N -0.569 119.982 120.500 0.085 0.000 2.574 94 R HA 0.534 4.874 4.340 0.000 0.000 0.288 94 R C -0.335 175.982 176.300 0.028 0.000 1.004 94 R CA -0.955 55.171 56.100 0.045 0.000 0.895 94 R CB 1.225 31.543 30.300 0.029 0.000 1.191 94 R HN 0.152 nan 8.270 nan 0.000 0.444 95 I N 4.252 124.799 120.570 -0.039 0.000 2.496 95 I HA 0.139 4.309 4.170 0.000 0.000 0.285 95 I C 0.881 177.018 176.117 0.033 0.000 1.080 95 I CA 0.224 61.530 61.300 0.011 0.000 1.404 95 I CB 0.279 38.212 38.000 -0.111 0.000 1.403 95 I HN 0.315 nan 8.210 nan 0.000 0.539 96 I N 4.593 125.215 120.570 0.086 0.000 3.436 96 I HA 0.576 4.746 4.170 0.000 0.000 0.296 96 I C -0.157 176.014 176.117 0.090 0.000 1.143 96 I CA -0.821 60.516 61.300 0.061 0.000 1.009 96 I CB 1.343 39.370 38.000 0.045 0.000 1.301 96 I HN 0.682 nan 8.210 nan 0.000 0.503 97 N N -0.712 118.025 118.700 0.062 0.000 3.102 97 N HA 0.230 4.970 4.740 0.000 0.000 0.299 97 N C 0.267 175.805 175.510 0.047 0.000 1.482 97 N CA -0.763 52.328 53.050 0.069 0.000 0.785 97 N CB 0.951 39.470 38.487 0.053 0.000 1.680 97 N HN 0.262 nan 8.380 nan 0.000 0.594 98 V N 0.254 120.196 119.914 0.046 0.000 2.324 98 V HA -0.240 3.880 4.120 0.000 0.000 0.250 98 V C 1.686 177.795 176.094 0.025 0.000 1.060 98 V CA 2.003 64.324 62.300 0.033 0.000 1.042 98 V CB -0.823 31.021 31.823 0.036 0.000 0.650 98 V HN 0.585 nan 8.190 nan 0.000 0.450 99 I N 0.814 121.399 120.570 0.025 0.000 2.133 99 I HA 0.172 4.342 4.170 0.000 0.000 0.238 99 I C 2.147 178.273 176.117 0.015 0.000 1.074 99 I CA 2.019 63.332 61.300 0.021 0.000 1.342 99 I CB -0.685 37.326 38.000 0.019 0.000 1.053 99 I HN 0.496 nan 8.210 nan 0.000 0.404 100 G N -0.814 107.994 108.800 0.014 0.000 3.246 100 G HA2 -0.087 3.873 3.960 0.000 0.000 0.218 100 G HA3 -0.087 3.873 3.960 0.000 0.000 0.218 100 G C -0.001 174.902 174.900 0.005 0.000 0.978 100 G CA -0.128 44.977 45.100 0.008 0.000 0.825 100 G HN 0.440 nan 8.290 nan 0.000 0.546 101 E N 2.436 122.640 120.200 0.006 0.000 2.360 101 E HA 0.478 4.828 4.350 0.000 0.000 0.269 101 E C -2.452 174.149 176.600 0.002 0.000 1.022 101 E CA -1.847 54.554 56.400 0.002 0.000 0.887 101 E CB 1.109 30.810 29.700 0.002 0.000 0.990 101 E HN 0.199 nan 8.360 nan 0.000 0.426 102 P HA -0.020 nan 4.420 nan 0.000 0.268 102 P C 0.073 177.362 177.300 -0.019 0.000 1.205 102 P CA 0.204 63.299 63.100 -0.009 0.000 0.771 102 P CB 0.377 32.070 31.700 -0.012 0.000 0.858 103 I N -0.601 119.949 120.570 -0.034 0.000 2.944 103 I HA 0.354 4.524 4.170 0.000 0.000 0.334 103 I C -0.251 175.804 176.117 -0.105 0.000 1.420 103 I CA -0.422 60.845 61.300 -0.055 0.000 0.856 103 I CB 0.366 38.337 38.000 -0.047 0.000 2.091 103 I HN 0.072 nan 8.210 nan 0.000 0.571 104 D N 0.207 120.550 120.400 -0.095 0.000 2.712 104 D HA 0.005 4.645 4.640 0.000 0.000 0.300 104 D C 0.092 176.362 176.300 -0.051 0.000 1.521 104 D CA -0.273 53.653 54.000 -0.123 0.000 0.790 104 D CB 0.073 40.755 40.800 -0.197 0.000 1.155 104 D HN 0.221 nan 8.370 nan 0.000 0.456 105 E N 0.929 121.108 120.200 -0.036 0.000 2.149 105 E HA -0.248 4.102 4.350 0.000 0.000 0.191 105 E C 0.024 176.623 176.600 -0.002 0.000 1.384 105 E CA 0.447 56.838 56.400 -0.015 0.000 0.698 105 E CB -0.941 28.753 29.700 -0.011 0.000 1.086 105 E HN 0.590 nan 8.360 nan 0.000 0.338 106 R N -0.532 119.967 120.500 -0.003 0.000 2.616 106 R HA 0.270 4.610 4.340 0.000 0.000 0.427 106 R C 0.818 177.121 176.300 0.004 0.000 1.030 106 R CA 0.315 56.419 56.100 0.008 0.000 1.133 106 R CB 1.066 31.378 30.300 0.019 0.000 1.444 106 R HN 0.421 nan 8.270 nan 0.000 0.578 107 G N 1.994 110.793 108.800 -0.001 0.000 2.698 107 G HA2 -0.226 3.734 3.960 0.000 0.000 0.225 107 G HA3 -0.226 3.734 3.960 0.000 0.000 0.225 107 G C -2.610 172.287 174.900 -0.005 0.000 1.345 107 G CA -1.117 43.982 45.100 -0.002 0.000 0.871 107 G HN 0.038 nan 8.290 nan 0.000 0.540 108 P HA 0.607 nan 4.420 nan 0.000 0.293 108 P C 0.024 177.319 177.300 -0.009 0.000 1.298 108 P CA -0.522 62.573 63.100 -0.008 0.000 0.757 108 P CB 0.357 32.052 31.700 -0.008 0.000 1.262 109 I N -0.274 120.288 120.570 -0.014 0.000 2.448 109 I HA 0.249 4.419 4.170 0.000 0.000 0.281 109 I C 0.170 176.271 176.117 -0.026 0.000 1.027 109 I CA -0.653 60.636 61.300 -0.018 0.000 1.111 109 I CB 1.208 39.196 38.000 -0.021 0.000 1.236 109 I HN 0.050 nan 8.210 nan 0.000 0.452 110 K N 4.190 124.575 120.400 -0.024 0.000 2.081 110 K HA 0.148 4.468 4.320 0.000 0.000 0.230 110 K C 0.233 176.808 176.600 -0.043 0.000 1.199 110 K CA -0.007 56.263 56.287 -0.028 0.000 1.130 110 K CB 0.285 32.772 32.500 -0.021 0.000 1.386 110 K HN 0.495 nan 8.250 nan 0.000 0.280 111 S N 1.301 116.967 115.700 -0.056 0.000 2.585 111 S HA 0.135 4.605 4.470 0.000 0.000 0.277 111 S C 1.131 175.681 174.600 -0.084 0.000 1.241 111 S CA -0.696 57.452 58.200 -0.087 0.000 1.041 111 S CB 1.409 64.543 63.200 -0.111 0.000 0.987 111 S HN 0.573 nan 8.310 nan 0.000 0.512 112 K N 2.924 123.263 120.400 -0.101 0.000 2.007 112 K HA 0.140 4.460 4.320 0.000 0.000 0.206 112 K C 0.237 176.790 176.600 -0.078 0.000 1.047 112 K CA 0.989 57.232 56.287 -0.074 0.000 0.937 112 K CB -0.036 32.429 32.500 -0.057 0.000 0.718 112 K HN 0.648 nan 8.250 nan 0.000 0.438 113 L N -0.670 120.474 121.223 -0.132 0.000 2.260 113 L HA 0.493 4.833 4.340 0.000 0.000 0.265 113 L C -0.357 176.429 176.870 -0.141 0.000 1.015 113 L CA -1.173 53.599 54.840 -0.114 0.000 0.826 113 L CB 1.761 43.766 42.059 -0.090 0.000 1.373 113 L HN -0.035 nan 8.230 nan 0.000 0.450 114 R N 1.068 121.512 120.500 -0.094 0.000 2.659 114 R HA 0.322 4.662 4.340 0.000 0.000 0.290 114 R C -1.610 174.666 176.300 -0.039 0.000 1.253 114 R CA -0.538 55.515 56.100 -0.078 0.000 1.010 114 R CB 1.304 31.573 30.300 -0.051 0.000 1.236 114 R HN 0.528 nan 8.270 nan 0.000 0.413 115 K N 4.495 124.874 120.400 -0.035 0.000 2.123 115 K HA 0.479 4.799 4.320 0.000 0.000 0.259 115 K C -2.336 174.271 176.600 0.011 0.000 0.960 115 K CA -2.058 54.233 56.287 0.007 0.000 0.872 115 K CB 1.788 34.312 32.500 0.040 0.000 1.079 115 K HN 0.344 nan 8.250 nan 0.000 0.440 116 P HA 0.004 nan 4.420 nan 0.000 0.272 116 P C 0.683 177.998 177.300 0.025 0.000 1.230 116 P CA 0.005 63.128 63.100 0.038 0.000 0.788 116 P CB 0.446 32.181 31.700 0.059 0.000 0.949 117 I N -1.455 119.121 120.570 0.010 0.000 2.500 117 I HA -0.002 4.168 4.170 0.000 0.000 0.252 117 I C 0.834 176.858 176.117 -0.155 0.000 1.142 117 I CA 0.884 62.133 61.300 -0.085 0.000 1.451 117 I CB -0.815 37.097 38.000 -0.145 0.000 1.093 117 I HN 0.227 nan 8.210 nan 0.000 0.430 118 H N 2.735 121.816 119.070 0.018 0.000 2.652 118 H HA 0.713 5.269 4.556 0.000 0.000 0.298 118 H C -0.404 174.933 175.328 0.016 0.000 1.076 118 H CA -0.079 55.980 56.048 0.018 0.000 1.360 118 H CB 1.247 31.021 29.762 0.020 0.000 1.421 118 H HN 0.441 nan 8.280 nan 0.000 0.464 119 A N 3.739 126.619 122.820 0.100 0.000 2.515 119 A HA 0.317 4.638 4.320 0.000 0.000 0.296 119 A C -0.618 177.002 177.584 0.059 0.000 1.094 119 A CA -0.968 51.109 52.037 0.068 0.000 0.718 119 A CB 1.487 20.512 19.000 0.040 0.000 1.307 119 A HN 0.569 nan 8.150 nan 0.000 0.408 120 D N 1.843 122.271 120.400 0.046 0.000 2.304 120 D HA 0.428 5.068 4.640 0.000 0.000 0.250 120 D C -2.291 174.027 176.300 0.029 0.000 1.107 120 D CA -0.477 53.547 54.000 0.039 0.000 0.885 120 D CB 0.807 41.627 40.800 0.034 0.000 1.192 120 D HN 0.176 nan 8.370 nan 0.000 0.436 121 P HA 0.170 nan 4.420 nan 0.000 0.268 121 P C -2.403 174.912 177.300 0.024 0.000 1.204 121 P CA -0.865 62.248 63.100 0.022 0.000 0.768 121 P CB -0.259 31.458 31.700 0.028 0.000 0.842 122 P HA -0.037 nan 4.420 nan 0.000 0.263 122 P C 0.296 177.613 177.300 0.028 0.000 1.175 122 P CA 0.375 63.481 63.100 0.010 0.000 0.761 122 P CB 0.315 32.009 31.700 -0.009 0.000 0.794 123 S N 1.946 117.667 115.700 0.035 0.000 2.589 123 S HA 0.058 4.528 4.470 0.000 0.000 0.265 123 S C 0.970 175.624 174.600 0.090 0.000 1.342 123 S CA -0.504 57.739 58.200 0.072 0.000 1.005 123 S CB -0.195 63.044 63.200 0.066 0.000 0.909 123 S HN 0.427 nan 8.310 nan 0.000 0.555 124 F N 2.838 122.788 119.950 -0.000 0.000 2.250 124 F HA -0.022 4.505 4.527 0.000 0.000 0.301 124 F C 2.038 177.836 175.800 -0.004 0.000 1.077 124 F CA 1.644 59.644 58.000 -0.001 0.000 1.348 124 F CB -0.487 38.513 39.000 -0.001 0.000 1.040 124 F HN 0.654 nan 8.300 nan 0.000 0.509 125 A N -0.367 122.501 122.820 0.080 0.000 1.970 125 A HA -0.076 4.244 4.320 0.000 0.000 0.216 125 A C 2.054 179.596 177.584 -0.069 0.000 1.170 125 A CA 1.276 53.315 52.037 0.003 0.000 0.645 125 A CB -0.572 18.465 19.000 0.061 0.000 0.816 125 A HN 0.484 nan 8.150 nan 0.000 0.447 126 E N 0.024 120.193 120.200 -0.052 0.000 2.427 126 E HA -0.036 4.314 4.350 0.000 0.000 0.196 126 E C 0.251 176.793 176.600 -0.098 0.000 1.028 126 E CA -0.082 56.283 56.400 -0.059 0.000 0.864 126 E CB 0.082 29.764 29.700 -0.030 0.000 0.813 126 E HN 0.555 nan 8.360 nan 0.000 0.514 127 Q N 0.657 120.362 119.800 -0.159 0.000 2.492 127 Q HA 0.074 4.414 4.340 0.000 0.000 0.238 127 Q C 0.110 175.992 176.000 -0.197 0.000 1.045 127 Q CA 0.216 55.901 55.803 -0.197 0.000 0.934 127 Q CB 1.132 29.681 28.738 -0.314 0.000 1.276 127 Q HN -0.017 nan 8.270 nan 0.000 0.521 128 S N -0.532 115.072 115.700 -0.160 0.000 2.617 128 S HA 0.173 4.643 4.470 0.000 0.000 0.269 128 S C 1.077 175.588 174.600 -0.149 0.000 1.292 128 S CA 0.061 58.183 58.200 -0.129 0.000 1.010 128 S CB 0.617 63.761 63.200 -0.093 0.000 0.944 128 S HN 0.673 nan 8.310 nan 0.000 0.536 129 T N 0.288 114.775 114.554 -0.112 0.000 3.051 129 T HA 0.296 4.646 4.350 0.000 0.000 0.255 129 T C 0.587 175.246 174.700 -0.068 0.000 1.085 129 T CA 0.012 62.054 62.100 -0.097 0.000 1.109 129 T CB 0.002 68.827 68.868 -0.071 0.000 0.921 129 T HN 0.318 nan 8.240 nan 0.000 0.488 130 S N 0.166 115.830 115.700 -0.060 0.000 2.667 130 S HA 0.786 5.256 4.470 0.000 0.000 0.292 130 S C -1.027 173.544 174.600 -0.047 0.000 1.126 130 S CA -0.811 57.361 58.200 -0.046 0.000 0.881 130 S CB 1.805 64.983 63.200 -0.037 0.000 1.132 130 S HN 0.637 nan 8.310 nan 0.000 0.492 131 A N 1.740 124.536 122.820 -0.040 0.000 2.276 131 A HA 0.672 4.992 4.320 0.000 0.000 0.316 131 A C -0.121 177.441 177.584 -0.037 0.000 1.229 131 A CA -0.623 51.391 52.037 -0.039 0.000 0.851 131 A CB 0.180 19.159 19.000 -0.034 0.000 1.165 131 A HN 0.775 nan 8.150 nan 0.000 0.513 132 E N 1.921 122.098 120.200 -0.038 0.000 2.299 132 E HA 0.710 5.060 4.350 0.000 0.000 0.260 132 E C -1.235 175.347 176.600 -0.031 0.000 0.944 132 E CA -0.885 55.495 56.400 -0.034 0.000 0.815 132 E CB 1.161 30.841 29.700 -0.034 0.000 1.252 132 E HN 0.387 nan 8.360 nan 0.000 0.418 133 I N 0.582 121.138 120.570 -0.024 0.000 2.664 133 I HA 0.227 4.397 4.170 0.000 0.000 0.308 133 I C -0.583 175.532 176.117 -0.003 0.000 0.984 133 I CA -0.925 60.370 61.300 -0.009 0.000 1.213 133 I CB 1.079 39.069 38.000 -0.017 0.000 1.379 133 I HN 0.404 nan 8.210 nan 0.000 0.501 134 L N 3.945 125.178 121.223 0.017 0.000 2.337 134 L HA 0.420 4.760 4.340 0.000 0.000 0.269 134 L C -0.336 176.576 176.870 0.070 0.000 1.018 134 L CA -0.204 54.628 54.840 -0.013 0.000 0.876 134 L CB 0.362 42.392 42.059 -0.049 0.000 1.236 134 L HN 0.521 nan 8.230 nan 0.000 0.436 135 E N 2.286 122.589 120.200 0.172 0.000 2.606 135 E HA -0.043 4.307 4.350 0.000 0.000 0.248 135 E C 0.797 177.492 176.600 0.158 0.000 1.005 135 E CA 0.801 57.295 56.400 0.157 0.000 0.946 135 E CB 0.579 30.356 29.700 0.128 0.000 0.928 135 E HN 0.755 nan 8.360 nan 0.000 0.494 136 T N 0.346 114.891 114.554 -0.015 0.000 3.044 136 T HA 0.157 4.507 4.350 0.000 0.000 0.255 136 T C 1.496 176.135 174.700 -0.102 0.000 1.073 136 T CA 0.286 62.321 62.100 -0.108 0.000 1.125 136 T CB 0.265 68.944 68.868 -0.315 0.000 0.908 136 T HN 0.673 nan 8.240 nan 0.000 0.480 137 G N 1.499 110.258 108.800 -0.069 0.000 2.157 137 G HA2 -0.150 3.810 3.960 0.000 0.000 0.239 137 G HA3 -0.150 3.810 3.960 0.000 0.000 0.239 137 G C -0.054 174.829 174.900 -0.028 0.000 0.982 137 G CA -0.017 45.051 45.100 -0.053 0.000 0.650 137 G HN 0.679 nan 8.290 nan 0.000 0.527 138 I N 0.474 121.021 120.570 -0.038 0.000 2.354 138 I HA 0.321 4.491 4.170 0.000 0.000 0.292 138 I C 1.484 177.617 176.117 0.026 0.000 0.989 138 I CA -0.981 60.332 61.300 0.021 0.000 1.188 138 I CB 1.512 39.521 38.000 0.016 0.000 1.342 138 I HN -0.071 nan 8.210 nan 0.000 0.457 139 K N 3.367 123.786 120.400 0.032 0.000 2.009 139 K HA -0.133 4.187 4.320 0.000 0.000 0.210 139 K C 1.761 178.366 176.600 0.008 0.000 1.049 139 K CA 1.344 57.653 56.287 0.037 0.000 0.929 139 K CB -0.131 32.394 32.500 0.042 0.000 0.714 139 K HN 0.510 nan 8.250 nan 0.000 0.440 140 V N 1.126 121.060 119.914 0.034 0.000 2.392 140 V HA -0.233 3.887 4.120 0.000 0.000 0.249 140 V C 2.276 178.394 176.094 0.040 0.000 1.059 140 V CA 1.587 63.903 62.300 0.027 0.000 1.051 140 V CB -0.469 31.405 31.823 0.085 0.000 0.658 140 V HN 0.103 nan 8.190 nan 0.000 0.455 141 V N -0.078 119.879 119.914 0.071 0.000 2.256 141 V HA -0.153 3.967 4.120 0.000 0.000 0.240 141 V C 2.280 178.407 176.094 0.055 0.000 1.036 141 V CA 1.924 64.269 62.300 0.074 0.000 1.008 141 V CB -0.730 31.083 31.823 -0.018 0.000 0.648 141 V HN 0.460 nan 8.190 nan 0.000 0.453 142 D N 0.115 120.530 120.400 0.023 0.000 2.203 142 D HA -0.186 4.454 4.640 0.000 0.000 0.199 142 D C 1.843 178.241 176.300 0.163 0.000 0.997 142 D CA 1.459 55.503 54.000 0.073 0.000 0.863 142 D CB -0.115 40.722 40.800 0.063 0.000 0.928 142 D HN 0.359 nan 8.370 nan 0.000 0.458 143 L N -0.372 120.890 121.223 0.065 0.000 2.130 143 L HA 0.083 4.423 4.340 0.000 0.000 0.200 143 L C 1.948 178.839 176.870 0.035 0.000 1.075 143 L CA 1.178 56.007 54.840 -0.018 0.000 0.768 143 L CB -0.199 41.681 42.059 -0.298 0.000 0.933 143 L HN -0.061 nan 8.230 nan 0.000 0.451 144 L N -0.470 120.744 121.223 -0.014 0.000 2.477 144 L HA 0.346 4.686 4.340 0.000 0.000 0.220 144 L C 0.482 177.391 176.870 0.065 0.000 1.106 144 L CA 0.479 55.317 54.840 -0.004 0.000 0.851 144 L CB -0.123 41.908 42.059 -0.046 0.000 0.994 144 L HN 0.324 nan 8.230 nan 0.000 0.462 145 A N 0.647 123.532 122.820 0.108 0.000 3.277 145 A HA 0.394 4.714 4.320 0.000 0.000 0.281 145 A C -2.696 175.015 177.584 0.210 0.000 1.179 145 A CA -0.731 51.394 52.037 0.146 0.000 0.879 145 A CB -0.057 19.035 19.000 0.154 0.000 1.374 145 A HN -0.186 nan 8.150 nan 0.000 0.590 146 P HA 0.073 nan 4.420 nan 0.000 0.264 146 P C -0.784 176.677 177.300 0.268 0.000 1.193 146 P CA 0.515 63.714 63.100 0.165 0.000 0.763 146 P CB 0.341 32.069 31.700 0.047 0.000 0.810 147 Y N 1.517 121.826 120.300 0.014 0.000 2.442 147 Y HA 0.223 4.773 4.550 0.000 0.000 0.330 147 Y C 1.272 177.152 175.900 -0.034 0.000 1.129 147 Y CA -0.947 57.148 58.100 -0.008 0.000 1.365 147 Y CB -0.027 38.427 38.460 -0.010 0.000 1.233 147 Y HN 0.394 nan 8.280 nan 0.000 0.529 148 A N 5.613 128.459 122.820 0.043 0.000 2.376 148 A HA 0.238 4.558 4.320 0.000 0.000 0.298 148 A C 0.706 178.274 177.584 -0.027 0.000 1.271 148 A CA -0.730 51.303 52.037 -0.007 0.000 0.926 148 A CB -0.326 18.650 19.000 -0.041 0.000 1.141 148 A HN 0.810 nan 8.150 nan 0.000 0.539 149 R N 2.843 123.325 120.500 -0.030 0.000 2.723 149 R HA 0.216 4.556 4.340 0.000 0.000 0.358 149 R C 0.954 177.210 176.300 -0.074 0.000 0.966 149 R CA 1.340 57.401 56.100 -0.066 0.000 1.022 149 R CB -0.651 29.600 30.300 -0.082 0.000 0.945 149 R HN 1.607 nan 8.270 nan 0.000 0.420 150 G N 2.235 110.984 108.800 -0.084 0.000 2.167 150 G HA2 -0.168 3.792 3.960 0.000 0.000 0.194 150 G HA3 -0.168 3.792 3.960 0.000 0.000 0.194 150 G C -0.020 174.831 174.900 -0.083 0.000 1.027 150 G CA -0.370 44.679 45.100 -0.084 0.000 0.717 150 G HN 0.934 nan 8.290 nan 0.000 0.501 151 G N -0.935 107.806 108.800 -0.098 0.000 3.251 151 G HA2 0.766 4.726 3.960 0.000 0.000 0.248 151 G HA3 0.766 4.726 3.960 0.000 0.000 0.248 151 G C -1.047 173.766 174.900 -0.146 0.000 1.320 151 G CA -0.807 44.231 45.100 -0.104 0.000 0.982 151 G HN 0.370 nan 8.290 nan 0.000 0.575 152 K N -0.128 120.179 120.400 -0.155 0.000 2.502 152 K HA 0.564 4.884 4.320 0.000 0.000 0.254 152 K C -1.153 175.296 176.600 -0.253 0.000 0.947 152 K CA -0.224 55.945 56.287 -0.196 0.000 0.834 152 K CB 1.907 34.319 32.500 -0.146 0.000 1.112 152 K HN 0.228 nan 8.250 nan 0.000 0.427 153 I N 1.533 121.899 120.570 -0.340 0.000 2.385 153 I HA 0.405 4.575 4.170 0.000 0.000 0.294 153 I C 0.727 176.643 176.117 -0.335 0.000 0.988 153 I CA -0.245 60.806 61.300 -0.415 0.000 1.265 153 I CB 1.891 39.450 38.000 -0.735 0.000 1.388 153 I HN 0.651 nan 8.210 nan 0.000 0.480 154 G N 6.168 114.776 108.800 -0.320 0.000 2.347 154 G HA2 0.552 4.512 3.960 0.000 0.000 0.314 154 G HA3 0.552 4.512 3.960 0.000 0.000 0.314 154 G C -1.172 173.475 174.900 -0.420 0.000 1.126 154 G CA -0.358 44.489 45.100 -0.422 0.000 0.929 154 G HN 0.425 nan 8.290 nan 0.000 0.441 155 L N 2.798 123.741 121.223 -0.467 0.000 2.295 155 L HA 0.769 5.109 4.340 0.000 0.000 0.285 155 L C -1.234 175.335 176.870 -0.501 0.000 1.035 155 L CA -0.864 53.791 54.840 -0.308 0.000 0.806 155 L CB 0.752 42.743 42.059 -0.114 0.000 1.214 155 L HN 0.371 nan 8.230 nan 0.000 0.426 156 F N 3.232 123.163 119.950 -0.032 0.000 2.532 156 F HA 0.856 5.383 4.527 0.000 0.000 0.321 156 F C 0.686 176.479 175.800 -0.012 0.000 1.089 156 F CA -0.263 57.734 58.000 -0.004 0.000 0.926 156 F CB 2.233 41.235 39.000 0.003 0.000 1.168 156 F HN 0.657 nan 8.300 nan 0.000 0.459 157 G N 0.720 109.638 108.800 0.196 0.000 2.435 157 G HA2 0.404 4.364 3.960 0.000 0.000 0.603 157 G HA3 0.404 4.364 3.960 0.000 0.000 0.603 157 G C -0.356 174.605 174.900 0.103 0.000 1.496 157 G CA -0.497 44.673 45.100 0.117 0.000 0.896 157 G HN 1.045 nan 8.290 nan 0.000 0.657 158 G N 0.141 108.999 108.800 0.096 0.000 3.199 158 G HA2 0.863 4.823 3.960 0.000 0.000 0.184 158 G HA3 0.863 4.823 3.960 0.000 0.000 0.184 158 G C 0.718 175.664 174.900 0.077 0.000 1.974 158 G CA 0.963 46.118 45.100 0.092 0.000 0.885 158 G HN 2.058 nan 8.290 nan 0.000 0.575 159 A N -2.771 120.091 122.820 0.069 0.000 2.350 159 A HA 0.656 4.976 4.320 0.000 0.000 0.318 159 A C 0.899 178.519 177.584 0.059 0.000 1.132 159 A CA 0.435 52.510 52.037 0.063 0.000 0.811 159 A CB 0.873 19.908 19.000 0.059 0.000 1.313 159 A HN 2.316 nan 8.150 nan 0.000 0.454 160 G N -1.389 107.448 108.800 0.062 0.000 2.136 160 G HA2 -0.062 3.898 3.960 0.000 0.000 0.242 160 G HA3 -0.062 3.898 3.960 0.000 0.000 0.242 160 G C 0.519 175.462 174.900 0.073 0.000 0.989 160 G CA 0.946 46.087 45.100 0.068 0.000 0.682 160 G HN 2.184 nan 8.290 nan 0.000 0.522 161 V N -3.554 116.404 119.914 0.073 0.000 3.330 161 V HA 0.685 4.805 4.120 0.000 0.000 0.309 161 V C 1.527 177.688 176.094 0.111 0.000 1.481 161 V CA 0.787 63.117 62.300 0.049 0.000 1.068 161 V CB 0.158 31.990 31.823 0.016 0.000 0.935 161 V HN 2.147 nan 8.190 nan 0.000 0.453 162 G N 1.746 110.645 108.800 0.164 0.000 2.272 162 G HA2 -0.326 3.634 3.960 0.000 0.000 0.280 162 G HA3 -0.326 3.634 3.960 0.000 0.000 0.280 162 G C 0.660 175.678 174.900 0.197 0.000 1.067 162 G CA 0.864 46.091 45.100 0.212 0.000 0.902 162 G HN 0.654 nan 8.290 nan 0.000 0.500 163 K N -0.810 119.669 120.400 0.132 0.000 2.062 163 K HA -0.042 4.278 4.320 0.000 0.000 0.205 163 K C 2.635 179.323 176.600 0.147 0.000 1.051 163 K CA 1.719 58.086 56.287 0.134 0.000 0.941 163 K CB -0.181 32.375 32.500 0.094 0.000 0.719 163 K HN 0.374 nan 8.250 nan 0.000 0.440 164 T N 0.611 115.217 114.554 0.087 0.000 2.759 164 T HA -0.111 4.239 4.350 0.000 0.000 0.269 164 T C 1.815 176.523 174.700 0.014 0.000 1.042 164 T CA 1.401 63.521 62.100 0.034 0.000 1.140 164 T CB -0.119 68.742 68.868 -0.012 0.000 0.864 164 T HN -0.000 nan 8.240 nan 0.000 0.455 165 V N 0.462 120.404 119.914 0.047 0.000 2.591 165 V HA -0.003 4.117 4.120 0.000 0.000 0.249 165 V C 1.933 178.024 176.094 -0.004 0.000 1.053 165 V CA 1.025 63.347 62.300 0.037 0.000 1.068 165 V CB -0.760 31.137 31.823 0.123 0.000 0.689 165 V HN 0.362 nan 8.190 nan 0.000 0.462 166 F N 0.664 120.593 119.950 -0.035 0.000 2.102 166 F HA -0.166 4.361 4.527 0.000 0.000 0.298 166 F C 2.051 177.771 175.800 -0.133 0.000 1.105 166 F CA 1.700 59.639 58.000 -0.102 0.000 1.239 166 F CB -0.104 38.930 39.000 0.056 0.000 0.991 166 F HN 0.055 nan 8.300 nan 0.000 0.474 167 I N 0.480 121.110 120.570 0.100 0.000 2.226 167 I HA -0.311 3.859 4.170 0.000 0.000 0.245 167 I C 2.312 178.287 176.117 -0.237 0.000 1.100 167 I CA 1.565 62.810 61.300 -0.092 0.000 1.374 167 I CB -0.839 37.038 38.000 -0.205 0.000 1.057 167 I HN 0.198 nan 8.210 nan 0.000 0.413 168 Q N -0.468 119.216 119.800 -0.193 0.000 2.291 168 Q HA -0.240 4.100 4.340 0.000 0.000 0.205 168 Q C 2.031 177.909 176.000 -0.203 0.000 0.970 168 Q CA 1.198 56.899 55.803 -0.171 0.000 0.876 168 Q CB -0.035 28.637 28.738 -0.109 0.000 0.935 168 Q HN 0.412 nan 8.270 nan 0.000 0.455 169 E N 0.776 120.761 120.200 -0.359 0.000 2.112 169 E HA -0.093 4.257 4.350 0.000 0.000 0.190 169 E C 1.641 178.011 176.600 -0.384 0.000 0.979 169 E CA 0.719 56.813 56.400 -0.510 0.000 0.814 169 E CB -0.079 28.920 29.700 -1.167 0.000 0.762 169 E HN 0.281 nan 8.360 nan 0.000 0.460 170 L N 0.213 121.234 121.223 -0.336 0.000 2.046 170 L HA -0.148 4.192 4.340 0.000 0.000 0.208 170 L C 2.436 179.298 176.870 -0.013 0.000 1.077 170 L CA 1.106 55.854 54.840 -0.154 0.000 0.747 170 L CB -0.441 41.638 42.059 0.033 0.000 0.896 170 L HN 0.219 nan 8.230 nan 0.000 0.432 171 I N 0.008 120.601 120.570 0.039 0.000 2.142 171 I HA -0.323 3.847 4.170 0.000 0.000 0.240 171 I C 2.408 178.525 176.117 -0.000 0.000 1.078 171 I CA 1.650 62.992 61.300 0.070 0.000 1.343 171 I CB -0.527 37.513 38.000 0.067 0.000 1.046 171 I HN 0.362 nan 8.210 nan 0.000 0.405 172 N N 1.535 120.208 118.700 -0.045 0.000 2.069 172 N HA -0.223 4.517 4.740 0.000 0.000 0.191 172 N C 1.547 177.020 175.510 -0.061 0.000 1.031 172 N CA 1.985 55.006 53.050 -0.050 0.000 0.852 172 N CB -0.232 38.217 38.487 -0.064 0.000 1.018 172 N HN 0.209 nan 8.380 nan 0.000 0.423 173 N N 0.247 118.895 118.700 -0.086 0.000 2.106 173 N HA 0.003 4.743 4.740 0.000 0.000 0.188 173 N C 1.596 177.069 175.510 -0.060 0.000 1.029 173 N CA 0.959 53.957 53.050 -0.088 0.000 0.848 173 N CB -0.292 38.124 38.487 -0.119 0.000 1.007 173 N HN 0.379 nan 8.380 nan 0.000 0.423 174 I N 0.398 120.962 120.570 -0.010 0.000 2.916 174 I HA -0.090 4.080 4.170 0.000 0.000 0.267 174 I C 1.561 177.678 176.117 -0.000 0.000 1.263 174 I CA 0.413 61.760 61.300 0.078 0.000 1.471 174 I CB -0.186 37.861 38.000 0.079 0.000 1.089 174 I HN 0.071 nan 8.210 nan 0.000 0.468 175 A N -0.163 122.621 122.820 -0.059 0.000 2.195 175 A HA 0.031 4.351 4.320 0.000 0.000 0.210 175 A C 2.195 179.709 177.584 -0.118 0.000 1.165 175 A CA 0.522 52.481 52.037 -0.131 0.000 0.806 175 A CB 0.077 19.014 19.000 -0.105 0.000 0.847 175 A HN 0.101 nan 8.150 nan 0.000 0.482 176 K N -0.958 119.387 120.400 -0.091 0.000 2.306 176 K HA 0.320 4.640 4.320 0.000 0.000 0.200 176 K C 2.063 178.594 176.600 -0.116 0.000 1.083 176 K CA 1.040 57.273 56.287 -0.088 0.000 0.959 176 K CB -0.077 32.380 32.500 -0.071 0.000 0.994 176 K HN 0.322 nan 8.250 nan 0.000 0.492 177 A N 0.970 123.687 122.820 -0.172 0.000 1.878 177 A HA -0.069 4.251 4.320 0.000 0.000 0.213 177 A C 1.737 179.108 177.584 -0.354 0.000 1.192 177 A CA 1.018 52.878 52.037 -0.296 0.000 0.619 177 A CB -0.377 18.364 19.000 -0.433 0.000 0.837 177 A HN 0.214 nan 8.150 nan 0.000 0.446 178 H N -1.605 117.423 119.070 -0.070 0.000 2.516 178 H HA 0.254 4.810 4.556 0.000 0.000 0.284 178 H C 1.369 176.642 175.328 -0.092 0.000 0.999 178 H CA 0.772 56.778 56.048 -0.070 0.000 1.303 178 H CB 0.178 29.900 29.762 -0.067 0.000 1.452 178 H HN 0.641 nan 8.280 nan 0.000 0.530 179 G N 1.006 109.788 108.800 -0.029 0.000 2.255 179 G HA2 -0.140 3.820 3.960 0.000 0.000 0.239 179 G HA3 -0.140 3.820 3.960 0.000 0.000 0.239 179 G C 0.379 175.135 174.900 -0.240 0.000 1.083 179 G CA 0.215 45.232 45.100 -0.138 0.000 0.826 179 G HN 0.733 nan 8.290 nan 0.000 0.493 180 G N -1.260 107.392 108.800 -0.246 0.000 2.511 180 G HA2 0.836 4.796 3.960 0.000 0.000 0.318 180 G HA3 0.836 4.796 3.960 0.000 0.000 0.318 180 G C -0.534 174.110 174.900 -0.426 0.000 1.210 180 G CA -1.152 43.780 45.100 -0.280 0.000 0.969 180 G HN 0.258 nan 8.290 nan 0.000 0.484 181 F N -0.253 119.661 119.950 -0.061 0.000 2.457 181 F HA 0.712 5.240 4.527 0.000 0.000 0.330 181 F C 0.813 176.477 175.800 -0.227 0.000 1.069 181 F CA -0.500 57.392 58.000 -0.181 0.000 1.009 181 F CB 2.234 41.002 39.000 -0.387 0.000 1.276 181 F HN 0.316 nan 8.300 nan 0.000 0.492 182 S N -0.079 115.649 115.700 0.046 0.000 2.599 182 S HA 0.802 5.272 4.470 0.000 0.000 0.294 182 S C -1.357 173.267 174.600 0.040 0.000 1.094 182 S CA -0.775 57.467 58.200 0.070 0.000 0.931 182 S CB 2.269 65.627 63.200 0.262 0.000 1.093 182 S HN 0.287 nan 8.310 nan 0.000 0.488 183 V N 2.485 122.461 119.914 0.104 0.000 2.524 183 V HA 0.430 4.550 4.120 0.000 0.000 0.297 183 V C -1.469 174.761 176.094 0.227 0.000 1.035 183 V CA -0.563 61.797 62.300 0.098 0.000 0.867 183 V CB 1.220 33.039 31.823 -0.007 0.000 1.004 183 V HN 0.840 nan 8.190 nan 0.000 0.426 184 F N 4.091 124.081 119.950 0.065 0.000 2.385 184 F HA 0.689 5.216 4.527 0.000 0.000 0.360 184 F C 0.417 176.113 175.800 -0.174 0.000 1.122 184 F CA 0.102 58.109 58.000 0.013 0.000 1.090 184 F CB 1.347 40.290 39.000 -0.094 0.000 1.150 184 F HN 0.468 nan 8.300 nan 0.000 0.472 185 T N 4.326 118.650 114.554 -0.384 0.000 2.829 185 T HA 0.567 4.917 4.350 0.000 0.000 0.280 185 T C 0.032 174.454 174.700 -0.463 0.000 0.999 185 T CA -0.682 61.209 62.100 -0.348 0.000 0.983 185 T CB 1.521 70.250 68.868 -0.231 0.000 0.968 185 T HN 0.796 nan 8.240 nan 0.000 0.446 186 G N 1.778 110.356 108.800 -0.370 0.000 3.565 186 G HA2 0.492 4.452 3.960 0.000 0.000 0.346 186 G HA3 0.492 4.452 3.960 0.000 0.000 0.346 186 G C -0.347 174.557 174.900 0.006 0.000 1.363 186 G CA -0.433 44.587 45.100 -0.134 0.000 1.134 186 G HN 0.678 nan 8.290 nan 0.000 0.471 187 V N 2.157 122.062 119.914 -0.014 0.000 2.387 187 V HA 0.499 4.619 4.120 0.000 0.000 0.260 187 V C 1.447 177.577 176.094 0.061 0.000 1.054 187 V CA 0.877 63.201 62.300 0.041 0.000 0.967 187 V CB 0.341 32.200 31.823 0.060 0.000 1.036 187 V HN 1.223 nan 8.190 nan 0.000 0.481 188 G N 3.959 112.801 108.800 0.072 0.000 2.137 188 G HA2 -0.239 3.721 3.960 0.000 0.000 0.237 188 G HA3 -0.239 3.721 3.960 0.000 0.000 0.237 188 G C 0.011 174.962 174.900 0.086 0.000 1.002 188 G CA 0.236 45.371 45.100 0.058 0.000 0.702 188 G HN 0.793 nan 8.290 nan 0.000 0.515 189 E N 0.692 120.976 120.200 0.140 0.000 2.316 189 E HA 0.486 4.836 4.350 0.000 0.000 0.275 189 E C 1.082 177.775 176.600 0.155 0.000 1.029 189 E CA -0.647 55.863 56.400 0.184 0.000 0.871 189 E CB 0.287 30.178 29.700 0.319 0.000 1.022 189 E HN 0.410 nan 8.360 nan 0.000 0.418 190 R N 3.430 123.998 120.500 0.113 0.000 2.504 190 R HA -0.027 4.313 4.340 0.000 0.000 0.291 190 R C 0.913 177.250 176.300 0.061 0.000 0.974 190 R CA 0.611 56.754 56.100 0.072 0.000 1.077 190 R CB 0.150 30.484 30.300 0.057 0.000 0.926 190 R HN 0.700 nan 8.270 nan 0.000 0.407 191 T N 2.537 117.106 114.554 0.024 0.000 2.759 191 T HA -0.225 4.125 4.350 0.000 0.000 0.269 191 T C 1.786 176.459 174.700 -0.045 0.000 1.042 191 T CA 1.435 63.517 62.100 -0.031 0.000 1.140 191 T CB -0.141 68.706 68.868 -0.036 0.000 0.864 191 T HN 0.562 nan 8.240 nan 0.000 0.455 192 R N 1.140 121.632 120.500 -0.012 0.000 2.083 192 R HA -0.149 4.191 4.340 0.000 0.000 0.237 192 R C 2.221 178.522 176.300 0.003 0.000 1.137 192 R CA 1.861 57.956 56.100 -0.007 0.000 0.951 192 R CB -0.175 30.130 30.300 0.008 0.000 0.851 192 R HN 0.509 nan 8.270 nan 0.000 0.434 193 E N -0.929 119.289 120.200 0.030 0.000 2.106 193 E HA -0.110 4.240 4.350 0.000 0.000 0.192 193 E C 1.903 178.540 176.600 0.062 0.000 0.984 193 E CA 0.960 57.396 56.400 0.059 0.000 0.806 193 E CB -0.191 29.567 29.700 0.096 0.000 0.750 193 E HN 0.608 nan 8.360 nan 0.000 0.458 194 G N 1.697 110.514 108.800 0.029 0.000 2.442 194 G HA2 -0.333 3.627 3.960 0.000 0.000 0.219 194 G HA3 -0.333 3.627 3.960 0.000 0.000 0.219 194 G C 1.404 176.186 174.900 -0.196 0.000 1.141 194 G CA 0.863 45.891 45.100 -0.119 0.000 0.763 194 G HN 0.221 nan 8.290 nan 0.000 0.554 195 N N 0.611 119.234 118.700 -0.128 0.000 2.080 195 N HA -0.130 4.610 4.740 0.000 0.000 0.189 195 N C 1.633 177.153 175.510 0.016 0.000 1.036 195 N CA 1.389 54.406 53.050 -0.055 0.000 0.846 195 N CB -0.269 38.192 38.487 -0.043 0.000 1.015 195 N HN 0.059 nan 8.380 nan 0.000 0.423 196 D N 0.582 120.989 120.400 0.012 0.000 2.263 196 D HA -0.109 4.531 4.640 0.000 0.000 0.208 196 D C 1.869 178.182 176.300 0.021 0.000 0.971 196 D CA 0.219 54.232 54.000 0.022 0.000 0.867 196 D CB -0.005 40.810 40.800 0.025 0.000 0.929 196 D HN 0.299 nan 8.370 nan 0.000 0.492 197 L N -0.663 120.573 121.223 0.022 0.000 2.084 197 L HA -0.069 4.271 4.340 0.000 0.000 0.202 197 L C 2.129 179.006 176.870 0.010 0.000 1.074 197 L CA 1.266 56.099 54.840 -0.012 0.000 0.757 197 L CB -0.966 41.059 42.059 -0.058 0.000 0.918 197 L HN -0.022 nan 8.230 nan 0.000 0.444 198 Y N 0.830 121.083 120.300 -0.078 0.000 2.151 198 Y HA -0.318 4.232 4.550 0.000 0.000 0.284 198 Y C 2.889 178.765 175.900 -0.041 0.000 1.166 198 Y CA 2.322 60.386 58.100 -0.061 0.000 1.163 198 Y CB -0.412 38.005 38.460 -0.071 0.000 0.974 198 Y HN 0.246 nan 8.280 nan 0.000 0.511 199 R N 0.388 120.824 120.500 -0.106 0.000 2.083 199 R HA -0.243 4.097 4.340 0.000 0.000 0.237 199 R C 2.345 178.568 176.300 -0.128 0.000 1.137 199 R CA 2.072 58.074 56.100 -0.164 0.000 0.951 199 R CB -0.452 29.820 30.300 -0.047 0.000 0.851 199 R HN 0.584 nan 8.270 nan 0.000 0.434 200 E N -0.038 120.135 120.200 -0.044 0.000 2.106 200 E HA -0.166 4.184 4.350 0.000 0.000 0.192 200 E C 2.068 178.663 176.600 -0.008 0.000 0.984 200 E CA 1.198 57.618 56.400 0.033 0.000 0.806 200 E CB 0.029 29.765 29.700 0.061 0.000 0.750 200 E HN 0.382 nan 8.360 nan 0.000 0.458 201 M N 0.255 119.807 119.600 -0.080 0.000 2.159 201 M HA -0.146 4.334 4.480 0.000 0.000 0.263 201 M C 2.171 178.401 176.300 -0.117 0.000 1.063 201 M CA 1.395 56.643 55.300 -0.086 0.000 1.110 201 M CB -0.200 32.353 32.600 -0.077 0.000 1.374 201 M HN 0.006 nan 8.290 nan 0.000 0.411 202 K N 0.346 120.612 120.400 -0.223 0.000 2.001 202 K HA -0.172 4.148 4.320 0.000 0.000 0.208 202 K C 1.908 178.427 176.600 -0.134 0.000 1.048 202 K CA 1.313 57.469 56.287 -0.218 0.000 0.932 202 K CB -0.245 32.048 32.500 -0.343 0.000 0.715 202 K HN 0.346 nan 8.250 nan 0.000 0.437 203 E N 0.244 120.371 120.200 -0.123 0.000 2.265 203 E HA -0.165 4.185 4.350 0.000 0.000 0.196 203 E C 1.793 178.326 176.600 -0.111 0.000 0.996 203 E CA 1.061 57.389 56.400 -0.120 0.000 0.832 203 E CB 0.189 29.816 29.700 -0.122 0.000 0.756 203 E HN 0.172 nan 8.360 nan 0.000 0.491 204 T N -2.110 112.423 114.554 -0.036 0.000 2.901 204 T HA 0.119 4.469 4.350 0.000 0.000 0.252 204 T C 1.207 175.900 174.700 -0.012 0.000 1.035 204 T CA 1.565 63.675 62.100 0.017 0.000 1.142 204 T CB 0.108 69.042 68.868 0.111 0.000 0.869 204 T HN 0.405 nan 8.240 nan 0.000 0.442 205 G N -0.149 108.637 108.800 -0.022 0.000 2.273 205 G HA2 -0.200 3.760 3.960 0.000 0.000 0.162 205 G HA3 -0.200 3.760 3.960 0.000 0.000 0.162 205 G C 1.086 175.984 174.900 -0.004 0.000 1.006 205 G CA 0.563 45.653 45.100 -0.018 0.000 0.704 205 G HN 0.924 nan 8.290 nan 0.000 0.487 206 V N -1.154 118.758 119.914 -0.004 0.000 2.488 206 V HA 0.428 4.548 4.120 0.000 0.000 0.246 206 V C 1.325 177.434 176.094 0.024 0.000 1.046 206 V CA 1.114 63.420 62.300 0.010 0.000 1.053 206 V CB -0.190 31.631 31.823 -0.004 0.000 0.679 206 V HN 0.357 nan 8.190 nan 0.000 0.458 207 I N 2.733 123.305 120.570 0.003 0.000 2.337 207 I HA 0.394 4.564 4.170 0.000 0.000 0.285 207 I C -0.461 175.652 176.117 -0.005 0.000 1.041 207 I CA -0.088 61.222 61.300 0.017 0.000 1.199 207 I CB 0.834 38.845 38.000 0.019 0.000 1.370 207 I HN 0.165 nan 8.210 nan 0.000 0.470 208 N N 7.090 125.800 118.700 0.017 0.000 2.546 208 N HA 0.297 5.037 4.740 0.000 0.000 0.238 208 N C 0.847 176.368 175.510 0.018 0.000 0.984 208 N CA -0.260 52.794 53.050 0.007 0.000 0.935 208 N CB 1.316 39.811 38.487 0.014 0.000 1.122 208 N HN 0.554 nan 8.380 nan 0.000 0.510 209 L N 1.961 123.189 121.223 0.008 0.000 2.013 209 L HA -0.179 4.161 4.340 0.000 0.000 0.212 209 L C 1.788 178.671 176.870 0.020 0.000 1.073 209 L CA 1.473 56.327 54.840 0.023 0.000 0.753 209 L CB -0.034 42.034 42.059 0.016 0.000 0.890 209 L HN 0.549 nan 8.230 nan 0.000 0.432 210 E N -0.531 119.675 120.200 0.011 0.000 2.140 210 E HA 0.017 4.367 4.350 0.000 0.000 0.191 210 E C 1.496 178.105 176.600 0.015 0.000 0.973 210 E CA 0.465 56.872 56.400 0.011 0.000 0.829 210 E CB 0.063 29.765 29.700 0.004 0.000 0.781 210 E HN 0.492 nan 8.360 nan 0.000 0.466 211 G N 0.900 109.710 108.800 0.016 0.000 2.783 211 G HA2 0.066 4.026 3.960 0.000 0.000 0.182 211 G HA3 0.066 4.026 3.960 0.000 0.000 0.182 211 G C -0.481 174.441 174.900 0.036 0.000 1.516 211 G CA -0.446 44.669 45.100 0.024 0.000 1.079 211 G HN 0.044 nan 8.290 nan 0.000 0.573 212 E N -0.571 119.658 120.200 0.048 0.000 2.191 212 E HA 0.485 4.835 4.350 0.000 0.000 0.278 212 E C -0.488 176.162 176.600 0.083 0.000 0.972 212 E CA -0.458 55.985 56.400 0.071 0.000 0.804 212 E CB 1.163 30.920 29.700 0.096 0.000 1.110 212 E HN 0.257 nan 8.360 nan 0.000 0.394 213 S N 2.841 118.594 115.700 0.088 0.000 2.672 213 S HA 0.276 4.746 4.470 0.000 0.000 0.276 213 S C 0.338 175.038 174.600 0.167 0.000 1.207 213 S CA -0.621 57.637 58.200 0.096 0.000 1.002 213 S CB 1.180 64.424 63.200 0.073 0.000 0.998 213 S HN 0.502 nan 8.310 nan 0.000 0.542 214 K N 0.315 120.814 120.400 0.164 0.000 2.483 214 K HA 0.417 4.737 4.320 0.000 0.000 0.206 214 K C -0.944 175.781 176.600 0.208 0.000 1.086 214 K CA 0.089 56.524 56.287 0.246 0.000 1.052 214 K CB 1.265 33.853 32.500 0.146 0.000 0.904 214 K HN 0.289 nan 8.250 nan 0.000 0.557 215 V N 0.131 120.125 119.914 0.133 0.000 3.023 215 V HA 0.622 4.742 4.120 0.000 0.000 0.294 215 V C -1.911 174.229 176.094 0.077 0.000 1.324 215 V CA -0.734 61.625 62.300 0.100 0.000 0.979 215 V CB 1.872 33.759 31.823 0.107 0.000 1.093 215 V HN 0.121 nan 8.190 nan 0.000 0.434 216 A N 6.231 129.085 122.820 0.056 0.000 2.306 216 A HA 0.956 5.276 4.320 0.000 0.000 0.330 216 A C -1.079 176.565 177.584 0.100 0.000 1.146 216 A CA -0.681 51.397 52.037 0.068 0.000 0.827 216 A CB 1.232 20.262 19.000 0.050 0.000 1.178 216 A HN 0.970 nan 8.150 nan 0.000 0.490 217 L N 1.598 122.883 121.223 0.103 0.000 2.362 217 L HA 0.624 4.964 4.340 0.000 0.000 0.275 217 L C -0.955 175.963 176.870 0.080 0.000 0.998 217 L CA -0.771 54.139 54.840 0.117 0.000 0.820 217 L CB 1.952 44.140 42.059 0.215 0.000 1.270 217 L HN 0.442 nan 8.230 nan 0.000 0.415 218 V N 2.659 122.543 119.914 -0.051 0.000 2.823 218 V HA 0.557 4.677 4.120 0.000 0.000 0.312 218 V C -1.086 174.850 176.094 -0.263 0.000 1.072 218 V CA -0.599 61.671 62.300 -0.049 0.000 0.937 218 V CB 2.342 34.135 31.823 -0.051 0.000 1.013 218 V HN 0.409 nan 8.190 nan 0.000 0.430 219 F N 1.228 121.212 119.950 0.057 0.000 2.573 219 F HA 0.658 5.185 4.527 0.000 0.000 0.316 219 F C 0.567 176.390 175.800 0.038 0.000 1.148 219 F CA -0.484 57.552 58.000 0.060 0.000 0.940 219 F CB 2.399 41.424 39.000 0.042 0.000 1.214 219 F HN 0.554 nan 8.300 nan 0.000 0.448 220 G N 3.310 112.231 108.800 0.201 0.000 4.477 220 G HA2 0.361 4.321 3.960 0.000 0.000 0.319 220 G HA3 0.361 4.321 3.960 0.000 0.000 0.319 220 G C -0.445 174.541 174.900 0.143 0.000 1.391 220 G CA -0.434 44.746 45.100 0.134 0.000 1.261 220 G HN 0.590 nan 8.290 nan 0.000 0.556 221 Q N 0.396 120.295 119.800 0.166 0.000 2.427 221 Q HA 0.024 4.364 4.340 0.000 0.000 0.310 221 Q C 1.693 177.738 176.000 0.075 0.000 1.167 221 Q CA 0.366 56.244 55.803 0.125 0.000 0.991 221 Q CB 0.830 29.607 28.738 0.066 0.000 1.287 221 Q HN 0.422 nan 8.270 nan 0.000 0.443 222 M N 1.447 121.083 119.600 0.060 0.000 2.108 222 M HA -0.226 4.254 4.480 0.000 0.000 0.261 222 M C 1.747 178.059 176.300 0.021 0.000 1.066 222 M CA 1.666 56.987 55.300 0.035 0.000 1.107 222 M CB -0.587 32.031 32.600 0.029 0.000 1.356 222 M HN 0.754 nan 8.290 nan 0.000 0.406 223 N N 0.818 119.530 118.700 0.019 0.000 2.223 223 N HA -0.120 4.620 4.740 0.000 0.000 0.185 223 N C 0.082 175.598 175.510 0.010 0.000 1.016 223 N CA 0.852 53.909 53.050 0.010 0.000 0.863 223 N CB -0.748 37.742 38.487 0.006 0.000 0.983 223 N HN 0.434 nan 8.380 nan 0.000 0.429 224 E N 2.273 122.483 120.200 0.018 0.000 2.415 224 E HA 0.101 4.451 4.350 0.000 0.000 0.262 224 E C -2.030 174.575 176.600 0.009 0.000 1.038 224 E CA -1.438 54.972 56.400 0.017 0.000 0.921 224 E CB 0.197 29.915 29.700 0.030 0.000 0.950 224 E HN 0.355 nan 8.360 nan 0.000 0.438 225 P HA -0.038 nan 4.420 nan 0.000 0.270 225 P C -2.260 175.036 177.300 -0.008 0.000 1.223 225 P CA -1.098 62.001 63.100 -0.002 0.000 0.785 225 P CB 0.107 31.807 31.700 -0.000 0.000 0.923 226 P HA -0.183 nan 4.420 nan 0.000 0.215 226 P C 1.735 179.017 177.300 -0.030 0.000 1.157 226 P CA 2.248 65.327 63.100 -0.035 0.000 0.874 226 P CB -0.645 31.029 31.700 -0.042 0.000 0.790 227 G N -0.458 108.332 108.800 -0.017 0.000 2.462 227 G HA2 -0.252 3.708 3.960 0.000 0.000 0.220 227 G HA3 -0.252 3.708 3.960 0.000 0.000 0.220 227 G C 1.567 176.473 174.900 0.010 0.000 1.121 227 G CA 1.024 46.121 45.100 -0.005 0.000 0.758 227 G HN 0.370 nan 8.290 nan 0.000 0.559 228 A N 0.777 123.604 122.820 0.011 0.000 1.855 228 A HA 0.156 4.476 4.320 0.000 0.000 0.213 228 A C 2.410 180.011 177.584 0.029 0.000 1.195 228 A CA 1.373 53.424 52.037 0.024 0.000 0.610 228 A CB -0.323 18.692 19.000 0.025 0.000 0.837 228 A HN 0.285 nan 8.150 nan 0.000 0.444 229 R N -0.106 120.405 120.500 0.018 0.000 2.159 229 R HA -0.064 4.276 4.340 0.000 0.000 0.237 229 R C 1.997 178.317 176.300 0.034 0.000 1.131 229 R CA 1.174 57.289 56.100 0.025 0.000 0.982 229 R CB -0.405 29.894 30.300 -0.001 0.000 0.868 229 R HN 0.485 nan 8.270 nan 0.000 0.453 230 A N 0.193 123.008 122.820 -0.009 0.000 2.235 230 A HA 0.015 4.335 4.320 0.000 0.000 0.208 230 A C 1.405 179.037 177.584 0.080 0.000 1.172 230 A CA 0.719 52.726 52.037 -0.051 0.000 0.786 230 A CB 0.139 19.075 19.000 -0.107 0.000 0.804 230 A HN 0.058 nan 8.150 nan 0.000 0.479 231 R N -1.431 119.123 120.500 0.090 0.000 2.507 231 R HA 0.068 4.408 4.340 0.000 0.000 0.230 231 R C 1.828 178.154 176.300 0.043 0.000 0.897 231 R CA 1.209 57.353 56.100 0.074 0.000 1.006 231 R CB -0.950 29.383 30.300 0.056 0.000 1.341 231 R HN 0.458 nan 8.270 nan 0.000 0.604 232 V N -0.340 119.606 119.914 0.054 0.000 2.380 232 V HA -0.131 3.989 4.120 0.000 0.000 0.251 232 V C 2.328 178.413 176.094 -0.014 0.000 1.063 232 V CA 2.002 64.316 62.300 0.023 0.000 1.055 232 V CB -1.279 30.565 31.823 0.036 0.000 0.657 232 V HN 0.128 nan 8.190 nan 0.000 0.455 233 A N 0.862 123.684 122.820 0.004 0.000 1.940 233 A HA -0.088 4.232 4.320 0.000 0.000 0.219 233 A C 2.248 179.748 177.584 -0.140 0.000 1.176 233 A CA 2.288 54.258 52.037 -0.113 0.000 0.631 233 A CB -0.682 18.169 19.000 -0.247 0.000 0.814 233 A HN 0.606 nan 8.150 nan 0.000 0.446 234 L N -1.002 120.160 121.223 -0.101 0.000 2.156 234 L HA -0.107 4.233 4.340 0.000 0.000 0.208 234 L C 2.712 179.513 176.870 -0.114 0.000 1.095 234 L CA 1.400 56.154 54.840 -0.143 0.000 0.770 234 L CB -0.796 41.125 42.059 -0.229 0.000 0.914 234 L HN 0.328 nan 8.230 nan 0.000 0.439 235 T N -0.114 114.392 114.554 -0.079 0.000 2.614 235 T HA -0.146 4.204 4.350 0.000 0.000 0.263 235 T C 1.888 176.565 174.700 -0.038 0.000 1.055 235 T CA 1.571 63.643 62.100 -0.048 0.000 1.162 235 T CB -0.711 68.143 68.868 -0.023 0.000 0.863 235 T HN 0.519 nan 8.240 nan 0.000 0.414 236 G N 1.332 110.102 108.800 -0.050 0.000 2.450 236 G HA2 -0.157 3.803 3.960 0.000 0.000 0.220 236 G HA3 -0.157 3.803 3.960 0.000 0.000 0.220 236 G C 1.546 176.420 174.900 -0.045 0.000 1.130 236 G CA 0.833 45.906 45.100 -0.046 0.000 0.760 236 G HN 0.390 nan 8.290 nan 0.000 0.557 237 L N 1.107 122.286 121.223 -0.073 0.000 2.056 237 L HA 0.004 4.344 4.340 0.000 0.000 0.207 237 L C 2.857 179.716 176.870 -0.018 0.000 1.078 237 L CA 2.623 57.420 54.840 -0.072 0.000 0.749 237 L CB -1.130 40.861 42.059 -0.112 0.000 0.901 237 L HN 0.177 nan 8.230 nan 0.000 0.433 238 T N 0.398 114.945 114.554 -0.012 0.000 2.684 238 T HA -0.208 4.142 4.350 0.000 0.000 0.267 238 T C 1.989 176.744 174.700 0.093 0.000 1.036 238 T CA 2.230 64.346 62.100 0.027 0.000 1.148 238 T CB -0.467 68.405 68.868 0.007 0.000 0.863 238 T HN 0.383 nan 8.240 nan 0.000 0.436 239 I N 1.599 122.226 120.570 0.095 0.000 2.208 239 I HA -0.213 3.957 4.170 0.000 0.000 0.245 239 I C 2.981 179.296 176.117 0.331 0.000 1.097 239 I CA 1.263 62.677 61.300 0.190 0.000 1.363 239 I CB -0.617 37.470 38.000 0.145 0.000 1.051 239 I HN 0.204 nan 8.210 nan 0.000 0.413 240 A N 0.492 123.414 122.820 0.171 0.000 1.972 240 A HA -0.213 4.107 4.320 0.000 0.000 0.219 240 A C 2.208 179.923 177.584 0.219 0.000 1.169 240 A CA 1.649 53.768 52.037 0.137 0.000 0.635 240 A CB -0.532 18.468 19.000 0.000 0.000 0.810 240 A HN 0.482 nan 8.150 nan 0.000 0.446 241 E N -1.760 118.544 120.200 0.174 0.000 2.072 241 E HA -0.191 4.159 4.350 0.000 0.000 0.191 241 E C 1.811 178.518 176.600 0.177 0.000 0.985 241 E CA 1.282 57.762 56.400 0.134 0.000 0.801 241 E CB -0.304 29.446 29.700 0.083 0.000 0.750 241 E HN 0.790 nan 8.360 nan 0.000 0.452 242 Y N 0.209 120.576 120.300 0.111 0.000 2.256 242 Y HA -0.234 4.316 4.550 0.000 0.000 0.288 242 Y C 1.587 177.469 175.900 -0.029 0.000 1.155 242 Y CA 1.378 59.480 58.100 0.003 0.000 1.203 242 Y CB -0.099 38.309 38.460 -0.086 0.000 0.980 242 Y HN -0.034 nan 8.280 nan 0.000 0.530 243 F N -0.428 119.590 119.950 0.114 0.000 2.407 243 F HA -0.027 4.500 4.527 0.000 0.000 0.299 243 F C 2.578 178.379 175.800 0.001 0.000 1.097 243 F CA 1.393 59.444 58.000 0.086 0.000 1.422 243 F CB -0.348 38.765 39.000 0.188 0.000 1.067 243 F HN -0.042 nan 8.300 nan 0.000 0.539 244 R N 0.231 120.816 120.500 0.142 0.000 2.087 244 R HA -0.039 4.301 4.340 0.000 0.000 0.216 244 R C 1.335 177.613 176.300 -0.035 0.000 1.114 244 R CA 1.176 57.304 56.100 0.047 0.000 1.002 244 R CB -0.163 30.160 30.300 0.038 0.000 0.903 244 R HN 0.042 nan 8.270 nan 0.000 0.445 245 D N -0.077 120.279 120.400 -0.074 0.000 2.349 245 D HA -0.064 4.576 4.640 0.000 0.000 0.224 245 D C 0.733 176.909 176.300 -0.208 0.000 1.029 245 D CA 0.853 54.786 54.000 -0.111 0.000 0.879 245 D CB 0.691 41.445 40.800 -0.076 0.000 0.906 245 D HN 0.253 nan 8.370 nan 0.000 0.528 246 E N -0.418 119.585 120.200 -0.329 0.000 2.535 246 E HA 0.078 4.428 4.350 0.000 0.000 0.216 246 E C 1.210 177.637 176.600 -0.289 0.000 0.845 246 E CA 0.215 56.349 56.400 -0.444 0.000 1.306 246 E CB 0.772 29.840 29.700 -1.053 0.000 1.291 246 E HN 0.027 nan 8.360 nan 0.000 0.635 247 E N -0.923 119.162 120.200 -0.192 0.000 2.391 247 E HA 0.242 4.592 4.350 0.000 0.000 0.206 247 E C 0.113 176.710 176.600 -0.006 0.000 0.851 247 E CA 0.411 56.775 56.400 -0.060 0.000 1.059 247 E CB 1.223 30.940 29.700 0.028 0.000 1.065 247 E HN 0.154 nan 8.360 nan 0.000 0.512 248 G N 2.852 111.649 108.800 -0.004 0.000 2.401 248 G HA2 -0.249 3.712 3.960 0.000 0.000 0.283 248 G HA3 -0.249 3.712 3.960 0.000 0.000 0.283 248 G C -0.360 174.557 174.900 0.027 0.000 1.117 248 G CA 0.218 45.320 45.100 0.003 0.000 1.051 248 G HN 0.113 nan 8.290 nan 0.000 0.510 249 Q N -0.456 119.378 119.800 0.058 0.000 2.399 249 Q HA 0.480 4.820 4.340 0.000 0.000 0.276 249 Q C -1.046 174.961 176.000 0.011 0.000 1.098 249 Q CA -1.141 54.692 55.803 0.050 0.000 0.827 249 Q CB 1.629 30.436 28.738 0.116 0.000 1.386 249 Q HN 0.235 nan 8.270 nan 0.000 0.443 250 D N 1.757 122.133 120.400 -0.040 0.000 2.402 250 D HA 0.160 4.800 4.640 0.000 0.000 0.235 250 D C -0.650 175.603 176.300 -0.077 0.000 1.226 250 D CA 0.097 54.040 54.000 -0.096 0.000 0.918 250 D CB 0.492 41.161 40.800 -0.218 0.000 1.043 250 D HN 0.097 nan 8.370 nan 0.000 0.506 251 V N 2.573 122.454 119.914 -0.056 0.000 2.567 251 V HA 0.303 4.423 4.120 0.000 0.000 0.289 251 V C 0.675 176.698 176.094 -0.119 0.000 1.049 251 V CA -0.860 61.403 62.300 -0.063 0.000 0.969 251 V CB 1.548 33.358 31.823 -0.021 0.000 0.995 251 V HN 0.326 nan 8.190 nan 0.000 0.471 252 L N 4.521 125.663 121.223 -0.136 0.000 2.295 252 L HA 0.545 4.885 4.340 0.000 0.000 0.285 252 L C -0.755 175.930 176.870 -0.308 0.000 1.035 252 L CA -0.545 54.136 54.840 -0.264 0.000 0.806 252 L CB 1.614 43.543 42.059 -0.216 0.000 1.214 252 L HN 0.491 nan 8.230 nan 0.000 0.426 253 L N 4.412 125.365 121.223 -0.451 0.000 2.377 253 L HA 0.512 4.852 4.340 0.000 0.000 0.270 253 L C -1.179 175.397 176.870 -0.490 0.000 0.991 253 L CA 0.098 54.732 54.840 -0.344 0.000 0.851 253 L CB 0.939 42.856 42.059 -0.236 0.000 1.218 253 L HN 0.184 nan 8.230 nan 0.000 0.420 254 F N 6.016 125.830 119.950 -0.227 0.000 2.410 254 F HA 0.566 5.093 4.527 0.000 0.000 0.349 254 F C 0.160 175.666 175.800 -0.490 0.000 1.117 254 F CA -0.585 57.202 58.000 -0.355 0.000 1.104 254 F CB 1.054 39.785 39.000 -0.448 0.000 1.122 254 F HN 0.175 nan 8.300 nan 0.000 0.483 255 I N 2.649 123.068 120.570 -0.253 0.000 2.474 255 I HA 0.412 4.582 4.170 0.000 0.000 0.294 255 I C -1.036 174.941 176.117 -0.233 0.000 1.005 255 I CA -0.705 60.430 61.300 -0.275 0.000 1.113 255 I CB 1.686 39.543 38.000 -0.239 0.000 1.289 255 I HN 0.499 nan 8.210 nan 0.000 0.436 256 D N 4.534 124.806 120.400 -0.214 0.000 2.484 256 D HA 0.139 4.779 4.640 0.000 0.000 0.206 256 D C -1.317 174.977 176.300 -0.008 0.000 1.322 256 D CA -0.263 53.679 54.000 -0.097 0.000 0.913 256 D CB 1.118 41.852 40.800 -0.109 0.000 1.559 256 D HN 0.468 nan 8.370 nan 0.000 0.565 257 N N 4.216 122.945 118.700 0.048 0.000 2.487 257 N HA 0.211 4.951 4.740 0.000 0.000 0.292 257 N C 0.912 176.475 175.510 0.089 0.000 1.108 257 N CA -0.537 52.560 53.050 0.078 0.000 0.956 257 N CB 1.431 40.014 38.487 0.160 0.000 1.176 257 N HN 0.462 nan 8.380 nan 0.000 0.484 258 I N 2.884 123.501 120.570 0.079 0.000 2.546 258 I HA -0.166 4.004 4.170 0.000 0.000 0.255 258 I C 1.579 177.837 176.117 0.235 0.000 1.163 258 I CA 0.752 62.102 61.300 0.083 0.000 1.457 258 I CB -0.558 37.435 38.000 -0.011 0.000 1.092 258 I HN 0.549 nan 8.210 nan 0.000 0.434 259 F N 1.804 121.846 119.950 0.153 0.000 2.234 259 F HA -0.184 4.343 4.527 0.000 0.000 0.299 259 F C 2.429 178.348 175.800 0.199 0.000 1.087 259 F CA 1.396 59.524 58.000 0.214 0.000 1.340 259 F CB -0.457 38.718 39.000 0.291 0.000 1.031 259 F HN -0.099 nan 8.300 nan 0.000 0.500 260 R N -0.347 120.084 120.500 -0.115 0.000 2.148 260 R HA -0.123 4.217 4.340 0.000 0.000 0.227 260 R C 2.083 178.300 176.300 -0.138 0.000 1.103 260 R CA 1.435 57.385 56.100 -0.249 0.000 0.983 260 R CB -1.021 29.249 30.300 -0.050 0.000 0.874 260 R HN 0.468 nan 8.270 nan 0.000 0.451 261 F N 0.072 119.943 119.950 -0.132 0.000 2.186 261 F HA -0.156 4.371 4.527 0.000 0.000 0.299 261 F C 1.694 177.442 175.800 -0.087 0.000 1.090 261 F CA 1.799 59.746 58.000 -0.089 0.000 1.307 261 F CB -0.413 38.550 39.000 -0.060 0.000 1.019 261 F HN -0.066 nan 8.300 nan 0.000 0.489 262 T N 0.172 114.660 114.554 -0.109 0.000 2.701 262 T HA -0.231 4.119 4.350 0.000 0.000 0.263 262 T C 1.866 176.441 174.700 -0.208 0.000 1.040 262 T CA 1.496 63.514 62.100 -0.136 0.000 1.147 262 T CB -0.502 68.444 68.868 0.129 0.000 0.865 262 T HN 0.405 nan 8.240 nan 0.000 0.426 263 Q N 0.805 120.379 119.800 -0.377 0.000 2.029 263 Q HA -0.219 4.121 4.340 0.000 0.000 0.209 263 Q C 2.529 178.385 176.000 -0.240 0.000 0.999 263 Q CA 1.958 57.543 55.803 -0.363 0.000 0.857 263 Q CB -0.389 28.006 28.738 -0.572 0.000 0.926 263 Q HN 0.544 nan 8.270 nan 0.000 0.415 264 A N 0.249 122.921 122.820 -0.246 0.000 1.908 264 A HA -0.141 4.179 4.320 0.000 0.000 0.218 264 A C 2.278 179.737 177.584 -0.209 0.000 1.181 264 A CA 1.691 53.613 52.037 -0.192 0.000 0.627 264 A CB -1.399 17.502 19.000 -0.166 0.000 0.818 264 A HN 0.643 nan 8.150 nan 0.000 0.445 265 G N -1.023 107.588 108.800 -0.316 0.000 2.485 265 G HA2 -0.219 3.741 3.960 0.000 0.000 0.221 265 G HA3 -0.219 3.741 3.960 0.000 0.000 0.221 265 G C 1.857 176.668 174.900 -0.149 0.000 1.115 265 G CA 1.594 46.515 45.100 -0.298 0.000 0.751 265 G HN 0.586 nan 8.290 nan 0.000 0.567 266 S N -0.231 115.399 115.700 -0.118 0.000 2.388 266 S HA 0.008 4.478 4.470 0.000 0.000 0.223 266 S C 2.185 176.736 174.600 -0.082 0.000 1.034 266 S CA 1.154 59.310 58.200 -0.073 0.000 0.963 266 S CB -0.208 62.938 63.200 -0.090 0.000 0.827 266 S HN 0.547 nan 8.310 nan 0.000 0.481 267 E N 0.531 120.672 120.200 -0.098 0.000 2.058 267 E HA -0.121 4.229 4.350 0.000 0.000 0.194 267 E C 2.118 178.682 176.600 -0.061 0.000 0.997 267 E CA 1.540 57.893 56.400 -0.078 0.000 0.801 267 E CB -0.306 29.346 29.700 -0.080 0.000 0.746 267 E HN 0.360 nan 8.360 nan 0.000 0.450 268 V N 0.970 120.843 119.914 -0.068 0.000 2.287 268 V HA -0.268 3.852 4.120 0.000 0.000 0.248 268 V C 2.465 178.535 176.094 -0.040 0.000 1.053 268 V CA 1.991 64.260 62.300 -0.052 0.000 1.027 268 V CB -0.511 31.277 31.823 -0.058 0.000 0.646 268 V HN 0.260 nan 8.190 nan 0.000 0.447 269 S N -0.548 115.127 115.700 -0.042 0.000 2.399 269 S HA -0.156 4.314 4.470 0.000 0.000 0.231 269 S C 2.077 176.664 174.600 -0.022 0.000 1.022 269 S CA 1.473 59.658 58.200 -0.026 0.000 0.983 269 S CB -0.275 62.914 63.200 -0.018 0.000 0.803 269 S HN 0.617 nan 8.310 nan 0.000 0.480 270 A N 1.297 124.099 122.820 -0.030 0.000 1.898 270 A HA 0.098 4.418 4.320 0.000 0.000 0.216 270 A C 2.150 179.721 177.584 -0.021 0.000 1.181 270 A CA 1.230 53.251 52.037 -0.027 0.000 0.620 270 A CB -0.696 18.282 19.000 -0.037 0.000 0.819 270 A HN 0.562 nan 8.150 nan 0.000 0.442 271 L N -0.701 120.508 121.223 -0.024 0.000 2.093 271 L HA -0.111 4.229 4.340 0.000 0.000 0.208 271 L C 2.391 179.252 176.870 -0.014 0.000 1.085 271 L CA 0.769 55.598 54.840 -0.019 0.000 0.755 271 L CB -0.507 41.539 42.059 -0.020 0.000 0.904 271 L HN 0.336 nan 8.230 nan 0.000 0.435 272 L N -0.032 121.182 121.223 -0.015 0.000 2.349 272 L HA -0.122 4.218 4.340 0.000 0.000 0.220 272 L C 1.472 178.338 176.870 -0.007 0.000 1.130 272 L CA 0.984 55.817 54.840 -0.011 0.000 0.791 272 L CB -0.596 41.456 42.059 -0.012 0.000 0.918 272 L HN 0.594 nan 8.230 nan 0.000 0.444 273 G N -0.047 108.749 108.800 -0.007 0.000 2.131 273 G HA2 -0.258 3.702 3.960 0.000 0.000 0.223 273 G HA3 -0.258 3.702 3.960 0.000 0.000 0.223 273 G C 0.184 175.084 174.900 -0.001 0.000 0.990 273 G CA -0.373 44.725 45.100 -0.004 0.000 0.671 273 G HN 0.314 nan 8.290 nan 0.000 0.521 274 R N 0.019 120.518 120.500 -0.001 0.000 2.438 274 R HA 0.385 4.725 4.340 0.000 0.000 0.287 274 R C 0.995 177.298 176.300 0.005 0.000 1.077 274 R CA -0.705 55.397 56.100 0.003 0.000 1.034 274 R CB 0.646 30.948 30.300 0.004 0.000 0.993 274 R HN 0.172 nan 8.270 nan 0.000 0.459 275 I N 5.758 126.333 120.570 0.009 0.000 2.664 275 I HA 0.008 4.178 4.170 0.000 0.000 0.284 275 I C -1.631 174.495 176.117 0.016 0.000 1.154 275 I CA -2.104 59.203 61.300 0.011 0.000 1.402 275 I CB -0.302 37.706 38.000 0.013 0.000 1.395 275 I HN 0.345 nan 8.210 nan 0.000 0.545 276 P HA 0.029 nan 4.420 nan 0.000 0.263 276 P C 0.348 177.670 177.300 0.036 0.000 1.195 276 P CA 0.197 63.309 63.100 0.020 0.000 0.762 276 P CB 1.176 32.879 31.700 0.006 0.000 0.799 277 S N 2.686 118.422 115.700 0.059 0.000 2.078 277 S HA 0.431 4.901 4.470 0.000 0.000 0.194 277 S C 0.410 175.060 174.600 0.084 0.000 1.346 277 S CA 0.033 58.275 58.200 0.070 0.000 1.309 277 S CB -0.224 63.026 63.200 0.083 0.000 0.721 277 S HN 0.598 nan 8.310 nan 0.000 0.396 278 A N 0.052 122.936 122.820 0.107 0.000 2.363 278 A HA 0.531 4.851 4.320 0.000 0.000 0.270 278 A C 0.777 178.479 177.584 0.196 0.000 1.121 278 A CA 0.028 52.133 52.037 0.115 0.000 0.800 278 A CB -0.037 19.015 19.000 0.088 0.000 1.052 278 A HN 1.457 nan 8.150 nan 0.000 0.493 279 V N 1.343 121.349 119.914 0.152 0.000 2.956 279 V HA -0.323 3.797 4.120 0.000 0.000 0.165 279 V C 1.693 177.842 176.094 0.092 0.000 0.450 279 V CA 1.754 64.159 62.300 0.176 0.000 1.165 279 V CB -2.381 29.626 31.823 0.306 0.000 1.346 279 V HN 2.860 nan 8.190 nan 0.000 1.106 280 G N -2.764 106.065 108.800 0.049 0.000 2.176 280 G HA2 -0.323 3.637 3.960 0.000 0.000 0.253 280 G HA3 -0.323 3.637 3.960 0.000 0.000 0.253 280 G C -0.160 174.664 174.900 -0.125 0.000 0.979 280 G CA 0.284 45.344 45.100 -0.065 0.000 0.641 280 G HN 0.846 nan 8.290 nan 0.000 0.530 281 Y N 1.817 122.137 120.300 0.034 0.000 2.298 281 Y HA 0.464 5.014 4.550 0.000 0.000 0.329 281 Y C 1.364 177.273 175.900 0.014 0.000 1.293 281 Y CA -0.160 57.958 58.100 0.029 0.000 1.388 281 Y CB 0.483 38.972 38.460 0.048 0.000 1.309 281 Y HN 0.384 nan 8.280 nan 0.000 0.544 282 Q N 3.301 123.203 119.800 0.169 0.000 2.432 282 Q HA 0.046 4.386 4.340 0.000 0.000 0.264 282 Q C -2.291 173.763 176.000 0.089 0.000 1.035 282 Q CA -1.483 54.372 55.803 0.086 0.000 0.908 282 Q CB 0.727 29.493 28.738 0.047 0.000 1.280 282 Q HN 0.397 nan 8.270 nan 0.000 0.455 283 P HA -0.033 nan 4.420 nan 0.000 0.236 283 P C 0.541 177.869 177.300 0.046 0.000 1.177 283 P CA 0.987 64.117 63.100 0.051 0.000 0.773 283 P CB 0.036 31.758 31.700 0.037 0.000 0.878 284 T N -3.185 111.395 114.554 0.045 0.000 3.251 284 T HA 0.176 4.526 4.350 0.000 0.000 0.259 284 T C 1.276 176.008 174.700 0.054 0.000 0.998 284 T CA -0.397 61.729 62.100 0.043 0.000 0.905 284 T CB -0.632 68.256 68.868 0.034 0.000 1.067 284 T HN -0.170 nan 8.240 nan 0.000 0.569 285 L N 2.083 123.343 121.223 0.061 0.000 1.989 285 L HA 0.070 4.410 4.340 0.000 0.000 0.211 285 L C 2.669 179.587 176.870 0.080 0.000 1.071 285 L CA 2.279 57.160 54.840 0.068 0.000 0.749 285 L CB -1.251 40.842 42.059 0.056 0.000 0.890 285 L HN 0.369 nan 8.230 nan 0.000 0.431 286 A N -1.025 121.839 122.820 0.073 0.000 1.859 286 A HA -0.290 4.030 4.320 0.000 0.000 0.217 286 A C 2.344 179.996 177.584 0.113 0.000 1.198 286 A CA 3.219 55.312 52.037 0.092 0.000 0.629 286 A CB -1.568 17.473 19.000 0.068 0.000 0.830 286 A HN 0.655 nan 8.150 nan 0.000 0.446 287 T N -2.182 112.425 114.554 0.089 0.000 2.821 287 T HA -0.139 4.211 4.350 0.000 0.000 0.267 287 T C 1.404 176.164 174.700 0.100 0.000 1.046 287 T CA 1.495 63.648 62.100 0.088 0.000 1.139 287 T CB -0.596 68.312 68.868 0.067 0.000 0.871 287 T HN 0.354 nan 8.240 nan 0.000 0.454 288 D N 0.988 121.449 120.400 0.103 0.000 2.133 288 D HA -0.080 4.560 4.640 0.000 0.000 0.195 288 D C 1.881 178.311 176.300 0.217 0.000 0.997 288 D CA 1.164 55.246 54.000 0.136 0.000 0.840 288 D CB -0.408 40.438 40.800 0.077 0.000 0.947 288 D HN 0.337 nan 8.370 nan 0.000 0.452 289 M N 0.083 119.795 119.600 0.186 0.000 2.254 289 M HA 0.089 4.569 4.480 0.000 0.000 0.265 289 M C 1.826 178.092 176.300 -0.056 0.000 1.066 289 M CA 1.377 56.757 55.300 0.132 0.000 1.123 289 M CB -0.417 32.274 32.600 0.151 0.000 1.388 289 M HN -0.010 nan 8.290 nan 0.000 0.425 290 G N 0.272 109.098 108.800 0.043 0.000 2.484 290 G HA2 -0.169 3.791 3.960 0.000 0.000 0.215 290 G HA3 -0.169 3.791 3.960 0.000 0.000 0.215 290 G C 1.470 176.358 174.900 -0.020 0.000 1.219 290 G CA 0.967 46.087 45.100 0.033 0.000 0.791 290 G HN 0.475 nan 8.290 nan 0.000 0.550 291 L N -0.180 121.061 121.223 0.030 0.000 2.129 291 L HA -0.125 4.215 4.340 0.000 0.000 0.212 291 L C 2.726 179.584 176.870 -0.021 0.000 1.087 291 L CA 0.732 55.591 54.840 0.031 0.000 0.757 291 L CB -0.356 41.750 42.059 0.079 0.000 0.896 291 L HN 0.266 nan 8.230 nan 0.000 0.434 292 L N -0.922 120.260 121.223 -0.067 0.000 2.049 292 L HA -0.151 4.189 4.340 0.000 0.000 0.203 292 L C 2.573 179.311 176.870 -0.220 0.000 1.074 292 L CA 1.661 56.400 54.840 -0.168 0.000 0.749 292 L CB -0.533 41.342 42.059 -0.307 0.000 0.907 292 L HN 0.167 nan 8.230 nan 0.000 0.439 293 Q N -0.249 119.370 119.800 -0.301 0.000 2.172 293 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 293 Q C 1.925 177.817 176.000 -0.179 0.000 0.964 293 Q CA 0.881 56.480 55.803 -0.340 0.000 0.855 293 Q CB -0.196 28.105 28.738 -0.729 0.000 0.918 293 Q HN 0.579 nan 8.270 nan 0.000 0.444 294 E N 0.622 120.755 120.200 -0.111 0.000 2.478 294 E HA -0.081 4.269 4.350 0.000 0.000 0.198 294 E C 1.570 178.155 176.600 -0.025 0.000 1.046 294 E CA 0.351 56.742 56.400 -0.016 0.000 0.870 294 E CB 0.094 29.812 29.700 0.031 0.000 0.818 294 E HN 0.318 nan 8.360 nan 0.000 0.527 295 R N -0.074 120.393 120.500 -0.055 0.000 2.210 295 R HA 0.192 4.532 4.340 0.000 0.000 0.203 295 R C 0.988 177.251 176.300 -0.061 0.000 1.010 295 R CA 0.159 56.230 56.100 -0.048 0.000 1.008 295 R CB 0.268 30.537 30.300 -0.052 0.000 0.923 295 R HN 0.044 nan 8.270 nan 0.000 0.469 296 I N 1.798 122.317 120.570 -0.086 0.000 2.213 296 I HA 0.050 4.220 4.170 0.000 0.000 0.295 296 I C 0.207 176.279 176.117 -0.075 0.000 1.172 296 I CA 0.150 61.393 61.300 -0.096 0.000 1.443 296 I CB 0.256 38.175 38.000 -0.135 0.000 1.491 296 I HN -0.038 nan 8.210 nan 0.000 0.652 297 T N 2.247 116.765 114.554 -0.061 0.000 2.804 297 T HA 0.424 4.774 4.350 0.000 0.000 0.290 297 T C -0.136 174.529 174.700 -0.058 0.000 1.099 297 T CA -0.338 61.729 62.100 -0.054 0.000 1.011 297 T CB 1.758 70.602 68.868 -0.041 0.000 1.291 297 T HN 0.262 nan 8.240 nan 0.000 0.523 298 T N 2.445 116.962 114.554 -0.061 0.000 2.889 298 T HA 0.613 4.963 4.350 0.000 0.000 0.291 298 T C 0.116 174.779 174.700 -0.061 0.000 0.995 298 T CA -0.527 61.535 62.100 -0.062 0.000 1.092 298 T CB 0.933 69.761 68.868 -0.066 0.000 0.954 298 T HN 0.858 nan 8.240 nan 0.000 0.506 299 T N -0.525 113.997 114.554 -0.054 0.000 2.864 299 T HA 0.478 4.828 4.350 0.000 0.000 0.289 299 T C 0.936 175.607 174.700 -0.047 0.000 1.082 299 T CA -1.169 60.901 62.100 -0.050 0.000 1.009 299 T CB 1.753 70.596 68.868 -0.041 0.000 1.234 299 T HN 0.383 nan 8.240 nan 0.000 0.526 300 K N -0.034 120.339 120.400 -0.044 0.000 2.148 300 K HA -0.019 4.301 4.320 0.000 0.000 0.204 300 K C 2.050 178.630 176.600 -0.034 0.000 1.050 300 K CA 0.792 57.056 56.287 -0.039 0.000 0.942 300 K CB -0.023 32.456 32.500 -0.036 0.000 0.724 300 K HN 0.316 nan 8.250 nan 0.000 0.446 301 K N 0.134 120.513 120.400 -0.035 0.000 1.980 301 K HA 0.007 4.327 4.320 0.000 0.000 0.208 301 K C 1.577 178.159 176.600 -0.030 0.000 1.043 301 K CA 1.410 57.677 56.287 -0.034 0.000 0.938 301 K CB -0.251 32.224 32.500 -0.041 0.000 0.724 301 K HN 0.269 nan 8.250 nan 0.000 0.438 302 G N -0.672 108.110 108.800 -0.029 0.000 3.187 302 G HA2 0.402 4.362 3.960 0.000 0.000 0.175 302 G HA3 0.402 4.362 3.960 0.000 0.000 0.175 302 G C -1.234 173.644 174.900 -0.036 0.000 1.112 302 G CA 0.136 45.221 45.100 -0.025 0.000 0.821 302 G HN 0.280 nan 8.290 nan 0.000 0.636 303 S N -1.701 113.977 115.700 -0.037 0.000 2.556 303 S HA 0.573 5.043 4.470 0.000 0.000 0.280 303 S C -1.745 172.821 174.600 -0.057 0.000 1.141 303 S CA -0.602 57.565 58.200 -0.055 0.000 0.883 303 S CB 1.657 64.811 63.200 -0.076 0.000 1.103 303 S HN 1.010 nan 8.310 nan 0.000 0.453 304 V N 2.414 122.288 119.914 -0.067 0.000 2.444 304 V HA 0.658 4.778 4.120 0.000 0.000 0.294 304 V C -0.344 175.680 176.094 -0.116 0.000 1.022 304 V CA -0.251 61.999 62.300 -0.083 0.000 0.850 304 V CB 1.733 33.515 31.823 -0.069 0.000 0.992 304 V HN 1.045 nan 8.190 nan 0.000 0.426 305 T N 3.428 117.895 114.554 -0.146 0.000 2.797 305 T HA 0.482 4.832 4.350 0.000 0.000 0.279 305 T C -0.120 174.431 174.700 -0.249 0.000 0.991 305 T CA -0.376 61.622 62.100 -0.171 0.000 0.979 305 T CB 1.511 70.297 68.868 -0.136 0.000 0.943 305 T HN 0.581 nan 8.240 nan 0.000 0.444 306 S N 1.889 117.431 115.700 -0.264 0.000 2.475 306 S HA 0.536 5.006 4.470 0.000 0.000 0.298 306 S C -0.246 174.142 174.600 -0.355 0.000 1.119 306 S CA -0.714 57.287 58.200 -0.332 0.000 1.085 306 S CB 1.302 64.336 63.200 -0.277 0.000 1.028 306 S HN 0.497 nan 8.310 nan 0.000 0.489 307 V N 4.335 123.989 119.914 -0.434 0.000 2.257 307 V HA 0.297 4.417 4.120 0.000 0.000 0.269 307 V C -0.504 175.486 176.094 -0.172 0.000 1.040 307 V CA -0.553 61.584 62.300 -0.271 0.000 0.813 307 V CB 0.534 32.280 31.823 -0.128 0.000 1.065 307 V HN 0.824 nan 8.190 nan 0.000 0.457 308 Q N 3.472 123.146 119.800 -0.211 0.000 2.372 308 Q HA 0.715 5.055 4.340 0.000 0.000 0.259 308 Q C 0.255 176.122 176.000 -0.221 0.000 0.993 308 Q CA -0.374 55.309 55.803 -0.200 0.000 0.854 308 Q CB 2.015 30.621 28.738 -0.221 0.000 1.231 308 Q HN 0.780 nan 8.270 nan 0.000 0.462 309 A N 2.548 125.271 122.820 -0.162 0.000 2.466 309 A HA 0.397 4.717 4.320 0.000 0.000 0.238 309 A C -0.214 177.249 177.584 -0.201 0.000 1.074 309 A CA -0.170 51.750 52.037 -0.194 0.000 0.774 309 A CB 0.559 19.518 19.000 -0.070 0.000 1.015 309 A HN 0.535 nan 8.150 nan 0.000 0.498 310 V N 2.132 121.858 119.914 -0.314 0.000 2.577 310 V HA 0.300 4.420 4.120 0.000 0.000 0.303 310 V C -1.076 175.074 176.094 0.093 0.000 1.042 310 V CA -0.393 61.819 62.300 -0.146 0.000 0.872 310 V CB 1.439 33.067 31.823 -0.325 0.000 0.998 310 V HN 0.817 nan 8.190 nan 0.000 0.423 311 Y N 4.844 125.189 120.300 0.074 0.000 2.330 311 Y HA 0.684 5.234 4.550 0.000 0.000 0.336 311 Y C -0.395 175.433 175.900 -0.120 0.000 1.036 311 Y CA -0.651 57.450 58.100 0.002 0.000 1.125 311 Y CB 1.753 40.196 38.460 -0.029 0.000 1.194 311 Y HN 0.388 nan 8.280 nan 0.000 0.469 312 V N 9.211 128.715 119.914 -0.683 0.000 2.313 312 V HA 0.310 4.430 4.120 0.000 0.000 0.278 312 V C -2.260 173.344 176.094 -0.817 0.000 1.017 312 V CA -2.197 59.783 62.300 -0.534 0.000 0.823 312 V CB 1.043 32.757 31.823 -0.182 0.000 1.010 312 V HN 0.742 nan 8.190 nan 0.000 0.443 313 P HA 0.115 nan 4.420 nan 0.000 0.256 313 P C 0.611 177.781 177.300 -0.217 0.000 1.189 313 P CA 0.948 63.815 63.100 -0.388 0.000 0.808 313 P CB 0.348 31.975 31.700 -0.122 0.000 0.793 314 A N 4.542 127.252 122.820 -0.182 0.000 2.905 314 A HA -0.229 4.091 4.320 0.000 0.000 0.260 314 A C 1.010 178.526 177.584 -0.113 0.000 1.398 314 A CA 0.859 52.840 52.037 -0.094 0.000 0.840 314 A CB -2.483 16.493 19.000 -0.040 0.000 1.059 314 A HN 0.585 nan 8.150 nan 0.000 0.647 315 D N -1.667 118.629 120.400 -0.173 0.000 3.039 315 D HA -0.206 4.434 4.640 0.000 0.000 0.222 315 D C -0.179 176.043 176.300 -0.130 0.000 1.179 315 D CA 2.037 55.949 54.000 -0.146 0.000 0.880 315 D CB -1.180 39.559 40.800 -0.101 0.000 1.115 315 D HN 0.976 nan 8.370 nan 0.000 0.416 316 D N 0.208 120.531 120.400 -0.128 0.000 2.380 316 D HA 0.258 4.898 4.640 0.000 0.000 0.230 316 D C 1.423 177.649 176.300 -0.125 0.000 1.154 316 D CA -0.365 53.572 54.000 -0.105 0.000 0.859 316 D CB 0.392 41.151 40.800 -0.069 0.000 1.045 316 D HN 0.086 nan 8.370 nan 0.000 0.495 317 L N 2.666 123.795 121.223 -0.157 0.000 2.552 317 L HA -0.014 4.326 4.340 0.000 0.000 0.227 317 L C 2.113 178.867 176.870 -0.194 0.000 1.146 317 L CA 0.970 55.675 54.840 -0.225 0.000 0.858 317 L CB -0.290 41.576 42.059 -0.322 0.000 0.969 317 L HN 0.508 nan 8.230 nan 0.000 0.451 318 T N -5.280 109.196 114.554 -0.129 0.000 3.057 318 T HA -0.036 4.314 4.350 0.000 0.000 0.254 318 T C 0.858 175.516 174.700 -0.071 0.000 1.094 318 T CA -0.397 61.645 62.100 -0.097 0.000 1.088 318 T CB -0.126 68.699 68.868 -0.073 0.000 0.934 318 T HN 0.111 nan 8.240 nan 0.000 0.497 319 D N 3.109 123.473 120.400 -0.060 0.000 2.525 319 D HA 0.024 4.664 4.640 0.000 0.000 0.235 319 D C -1.528 174.709 176.300 -0.105 0.000 1.137 319 D CA -1.400 52.578 54.000 -0.037 0.000 0.868 319 D CB 1.476 42.279 40.800 0.006 0.000 1.180 319 D HN 0.033 nan 8.370 nan 0.000 0.465 320 P HA -0.158 nan 4.420 nan 0.000 0.218 320 P C 0.781 177.851 177.300 -0.383 0.000 1.146 320 P CA 1.646 64.558 63.100 -0.314 0.000 0.813 320 P CB 0.161 31.590 31.700 -0.451 0.000 0.778 321 A N 0.566 123.110 122.820 -0.461 0.000 1.835 321 A HA -0.106 4.214 4.320 0.000 0.000 0.215 321 A C -0.051 177.593 177.584 0.100 0.000 1.199 321 A CA 2.074 54.042 52.037 -0.115 0.000 0.615 321 A CB -2.179 17.004 19.000 0.305 0.000 0.838 321 A HN 0.219 nan 8.150 nan 0.000 0.444 322 P HA 0.020 nan 4.420 nan 0.000 0.222 322 P C 1.485 178.935 177.300 0.249 0.000 1.153 322 P CA 1.594 64.837 63.100 0.238 0.000 0.798 322 P CB -0.098 31.719 31.700 0.195 0.000 0.796 323 A N 0.315 123.177 122.820 0.071 0.000 1.908 323 A HA -0.146 4.174 4.320 0.000 0.000 0.218 323 A C 2.242 179.885 177.584 0.099 0.000 1.181 323 A CA 2.424 54.482 52.037 0.034 0.000 0.627 323 A CB -1.899 17.078 19.000 -0.039 0.000 0.818 323 A HN 0.204 nan 8.150 nan 0.000 0.445 324 T N -0.715 113.892 114.554 0.087 0.000 2.985 324 T HA -0.038 4.312 4.350 0.000 0.000 0.266 324 T C 1.895 176.719 174.700 0.206 0.000 1.076 324 T CA 1.581 63.752 62.100 0.118 0.000 1.135 324 T CB -0.253 68.667 68.868 0.086 0.000 0.890 324 T HN 0.544 nan 8.240 nan 0.000 0.480 325 T N 1.617 116.302 114.554 0.220 0.000 2.770 325 T HA 0.052 4.402 4.350 0.000 0.000 0.263 325 T C 1.538 176.349 174.700 0.185 0.000 1.039 325 T CA 0.745 62.965 62.100 0.200 0.000 1.142 325 T CB -0.502 68.467 68.868 0.168 0.000 0.868 325 T HN 0.239 nan 8.240 nan 0.000 0.435 326 F N 1.998 121.995 119.950 0.079 0.000 2.154 326 F HA -0.106 4.421 4.527 0.000 0.000 0.301 326 F C 2.612 178.429 175.800 0.028 0.000 1.087 326 F CA 0.833 58.869 58.000 0.059 0.000 1.274 326 F CB -0.776 38.253 39.000 0.048 0.000 1.009 326 F HN 0.134 nan 8.300 nan 0.000 0.485 327 A N -0.629 122.295 122.820 0.173 0.000 1.927 327 A HA -0.261 4.059 4.320 0.000 0.000 0.220 327 A C 2.038 179.553 177.584 -0.116 0.000 1.185 327 A CA 2.189 54.221 52.037 -0.009 0.000 0.639 327 A CB -1.025 17.910 19.000 -0.108 0.000 0.820 327 A HN 0.515 nan 8.150 nan 0.000 0.451 328 H N -1.171 117.907 119.070 0.012 0.000 2.482 328 H HA 0.208 4.764 4.556 0.000 0.000 0.286 328 H C 0.371 175.659 175.328 -0.067 0.000 1.017 328 H CA 0.155 56.186 56.048 -0.029 0.000 1.322 328 H CB -0.172 29.564 29.762 -0.044 0.000 1.426 328 H HN 0.329 nan 8.280 nan 0.000 0.546 329 L N 2.142 123.370 121.223 0.009 0.000 2.499 329 L HA -0.080 4.260 4.340 0.000 0.000 0.273 329 L C 0.982 177.812 176.870 -0.067 0.000 1.195 329 L CA 0.221 55.000 54.840 -0.102 0.000 0.882 329 L CB 0.575 42.478 42.059 -0.261 0.000 1.133 329 L HN 0.151 nan 8.230 nan 0.000 0.483 330 D N 1.686 122.032 120.400 -0.090 0.000 2.422 330 D HA 0.251 4.891 4.640 0.000 0.000 0.218 330 D C 0.333 176.598 176.300 -0.058 0.000 1.047 330 D CA 0.500 54.464 54.000 -0.060 0.000 0.885 330 D CB 1.014 41.775 40.800 -0.066 0.000 1.035 330 D HN 0.578 nan 8.370 nan 0.000 0.502 331 A N 0.170 122.925 122.820 -0.109 0.000 2.609 331 A HA 0.648 4.968 4.320 0.000 0.000 0.291 331 A C -0.794 176.728 177.584 -0.103 0.000 1.096 331 A CA -0.511 51.477 52.037 -0.083 0.000 0.684 331 A CB 1.674 20.616 19.000 -0.097 0.000 1.282 331 A HN -0.010 nan 8.150 nan 0.000 0.412 332 T N -1.661 112.889 114.554 -0.006 0.000 2.909 332 T HA 0.747 5.097 4.350 0.000 0.000 0.299 332 T C -0.857 173.913 174.700 0.116 0.000 1.073 332 T CA -0.508 61.632 62.100 0.066 0.000 0.999 332 T CB 1.713 70.714 68.868 0.221 0.000 1.098 332 T HN 0.717 nan 8.240 nan 0.000 0.477 333 T N 2.290 116.922 114.554 0.131 0.000 2.934 333 T HA 0.479 4.829 4.350 0.000 0.000 0.328 333 T C -0.230 174.526 174.700 0.093 0.000 1.068 333 T CA -0.550 61.619 62.100 0.115 0.000 1.018 333 T CB 0.853 69.798 68.868 0.129 0.000 1.009 333 T HN 0.676 nan 8.240 nan 0.000 0.471 334 V N 4.990 124.963 119.914 0.099 0.000 2.461 334 V HA 0.332 4.452 4.120 0.000 0.000 0.275 334 V C 0.234 176.325 176.094 -0.004 0.000 1.047 334 V CA -0.603 61.755 62.300 0.095 0.000 0.955 334 V CB 1.018 32.868 31.823 0.046 0.000 0.988 334 V HN 0.773 nan 8.190 nan 0.000 0.471 335 L N 4.802 126.018 121.223 -0.011 0.000 2.407 335 L HA 0.320 4.660 4.340 0.000 0.000 0.261 335 L C 0.668 177.528 176.870 -0.017 0.000 1.108 335 L CA 0.239 55.046 54.840 -0.055 0.000 0.995 335 L CB 1.013 43.019 42.059 -0.089 0.000 1.349 335 L HN 0.690 nan 8.230 nan 0.000 0.423 336 S N 1.293 116.980 115.700 -0.022 0.000 2.548 336 S HA 0.163 4.633 4.470 0.000 0.000 0.277 336 S C 1.277 175.860 174.600 -0.028 0.000 1.315 336 S CA -0.383 57.807 58.200 -0.016 0.000 1.050 336 S CB 1.016 64.206 63.200 -0.017 0.000 0.918 336 S HN 0.667 nan 8.310 nan 0.000 0.497 337 R N 3.036 123.528 120.500 -0.013 0.000 2.237 337 R HA -0.011 4.329 4.340 0.000 0.000 0.219 337 R C 2.035 178.322 176.300 -0.021 0.000 1.080 337 R CA 1.293 57.384 56.100 -0.015 0.000 0.995 337 R CB -0.767 29.537 30.300 0.006 0.000 0.875 337 R HN 0.836 nan 8.270 nan 0.000 0.462 338 G N 0.625 109.415 108.800 -0.016 0.000 2.408 338 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 338 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 338 G C 1.171 176.060 174.900 -0.018 0.000 1.150 338 G CA 0.529 45.623 45.100 -0.009 0.000 0.776 338 G HN 0.192 nan 8.290 nan 0.000 0.542 339 I N 0.828 121.373 120.570 -0.041 0.000 2.353 339 I HA -0.037 4.133 4.170 0.000 0.000 0.248 339 I C 2.902 178.944 176.117 -0.126 0.000 1.119 339 I CA 1.298 62.560 61.300 -0.063 0.000 1.417 339 I CB -0.324 37.632 38.000 -0.073 0.000 1.078 339 I HN 0.190 nan 8.210 nan 0.000 0.421 340 S N -0.103 115.493 115.700 -0.173 0.000 2.383 340 S HA -0.226 4.244 4.470 0.000 0.000 0.227 340 S C 2.116 176.644 174.600 -0.120 0.000 1.026 340 S CA 1.460 59.486 58.200 -0.290 0.000 0.981 340 S CB -0.264 62.790 63.200 -0.243 0.000 0.818 340 S HN 0.515 nan 8.310 nan 0.000 0.472 341 E N 0.203 120.379 120.200 -0.041 0.000 2.150 341 E HA -0.049 4.301 4.350 0.000 0.000 0.193 341 E C 1.724 178.344 176.600 0.034 0.000 0.985 341 E CA 0.816 57.224 56.400 0.014 0.000 0.814 341 E CB -0.128 29.582 29.700 0.017 0.000 0.752 341 E HN 0.530 nan 8.360 nan 0.000 0.466 342 L N -0.301 120.935 121.223 0.023 0.000 2.551 342 L HA 0.034 4.374 4.340 0.000 0.000 0.228 342 L C 1.167 178.095 176.870 0.096 0.000 1.153 342 L CA 0.538 55.411 54.840 0.056 0.000 0.851 342 L CB -0.095 41.995 42.059 0.052 0.000 0.959 342 L HN 0.369 nan 8.230 nan 0.000 0.451 343 G N 1.020 109.875 108.800 0.092 0.000 2.248 343 G HA2 -0.250 3.710 3.960 0.000 0.000 0.252 343 G HA3 -0.250 3.710 3.960 0.000 0.000 0.252 343 G C -0.419 174.622 174.900 0.235 0.000 1.085 343 G CA -0.316 44.911 45.100 0.213 0.000 0.845 343 G HN 0.166 nan 8.290 nan 0.000 0.494 344 I N 0.066 120.627 120.570 -0.014 0.000 2.433 344 I HA 0.695 4.865 4.170 0.000 0.000 0.292 344 I C -0.415 175.512 176.117 -0.316 0.000 1.001 344 I CA -1.412 59.841 61.300 -0.078 0.000 1.119 344 I CB 1.565 39.525 38.000 -0.067 0.000 1.289 344 I HN 0.134 nan 8.210 nan 0.000 0.438 345 Y N 6.654 126.865 120.300 -0.148 0.000 2.442 345 Y HA 0.525 5.075 4.550 0.000 0.000 0.344 345 Y C -2.306 173.420 175.900 -0.289 0.000 0.976 345 Y CA -2.282 55.719 58.100 -0.166 0.000 1.040 345 Y CB 1.922 40.270 38.460 -0.186 0.000 1.228 345 Y HN 0.386 nan 8.280 nan 0.000 0.451 346 P HA 0.068 nan 4.420 nan 0.000 0.270 346 P C -0.292 177.009 177.300 0.002 0.000 1.223 346 P CA -0.142 63.063 63.100 0.176 0.000 0.785 346 P CB 0.973 33.003 31.700 0.551 0.000 0.923 347 A N 2.092 124.873 122.820 -0.065 0.000 2.648 347 A HA 0.230 4.550 4.320 0.000 0.000 0.269 347 A C 0.500 178.031 177.584 -0.087 0.000 1.392 347 A CA -0.257 51.675 52.037 -0.176 0.000 1.019 347 A CB -1.129 17.727 19.000 -0.239 0.000 1.009 347 A HN 0.335 nan 8.150 nan 0.000 0.565 348 V N 0.996 120.890 119.914 -0.033 0.000 2.614 348 V HA 0.067 4.187 4.120 0.000 0.000 0.291 348 V C 0.341 176.426 176.094 -0.015 0.000 1.049 348 V CA -0.575 61.708 62.300 -0.029 0.000 1.038 348 V CB 1.211 33.059 31.823 0.042 0.000 0.980 348 V HN 0.526 nan 8.190 nan 0.000 0.481 349 D N 6.244 126.637 120.400 -0.013 0.000 2.325 349 D HA 0.206 4.846 4.640 0.000 0.000 0.251 349 D C -1.619 174.685 176.300 0.007 0.000 1.196 349 D CA -1.804 52.193 54.000 -0.005 0.000 0.866 349 D CB 2.119 42.915 40.800 -0.007 0.000 1.101 349 D HN 0.227 nan 8.370 nan 0.000 0.476 350 P HA -0.075 nan 4.420 nan 0.000 0.215 350 P C 1.430 178.730 177.300 0.001 0.000 1.153 350 P CA 0.962 64.063 63.100 0.001 0.000 0.853 350 P CB 0.420 32.119 31.700 -0.002 0.000 0.788 351 L N -1.318 119.907 121.223 0.003 0.000 2.200 351 L HA -0.007 4.333 4.340 0.000 0.000 0.200 351 L C 1.953 178.824 176.870 0.002 0.000 1.072 351 L CA 1.155 55.996 54.840 0.002 0.000 0.787 351 L CB -1.004 41.057 42.059 0.005 0.000 0.957 351 L HN -0.172 nan 8.230 nan 0.000 0.459 352 D N 0.210 120.609 120.400 -0.002 0.000 2.123 352 D HA -0.102 4.538 4.640 0.000 0.000 0.196 352 D C 0.841 177.146 176.300 0.009 0.000 0.992 352 D CA 0.791 54.785 54.000 -0.011 0.000 0.833 352 D CB -0.090 40.691 40.800 -0.030 0.000 0.954 352 D HN 0.070 nan 8.370 nan 0.000 0.455 353 S N 0.878 116.594 115.700 0.027 0.000 2.498 353 S HA 0.186 4.656 4.470 0.000 0.000 0.281 353 S C 0.406 175.041 174.600 0.059 0.000 1.265 353 S CA 0.063 58.298 58.200 0.058 0.000 1.071 353 S CB 0.867 64.111 63.200 0.073 0.000 0.894 353 S HN 0.079 nan 8.310 nan 0.000 0.491 354 K N 1.206 121.649 120.400 0.070 0.000 2.261 354 K HA 0.755 5.075 4.320 0.000 0.000 0.242 354 K C -0.689 175.955 176.600 0.074 0.000 1.083 354 K CA -0.870 55.457 56.287 0.066 0.000 0.880 354 K CB 1.837 34.372 32.500 0.058 0.000 1.353 354 K HN 0.463 nan 8.250 nan 0.000 0.486 355 S N -0.226 115.515 115.700 0.068 0.000 2.563 355 S HA 0.188 4.658 4.470 0.000 0.000 0.279 355 S C -0.194 174.439 174.600 0.054 0.000 1.155 355 S CA -0.707 57.528 58.200 0.060 0.000 0.928 355 S CB 1.592 64.839 63.200 0.078 0.000 1.107 355 S HN 0.706 nan 8.310 nan 0.000 0.462 356 R N 3.313 123.834 120.500 0.035 0.000 2.189 356 R HA 0.167 4.507 4.340 0.000 0.000 0.223 356 R C 1.024 177.340 176.300 0.026 0.000 1.092 356 R CA 0.991 57.109 56.100 0.030 0.000 0.989 356 R CB -0.176 30.132 30.300 0.014 0.000 0.876 356 R HN 0.753 nan 8.270 nan 0.000 0.457 357 L N 1.049 122.286 121.223 0.023 0.000 2.599 357 L HA 0.012 4.352 4.340 0.000 0.000 0.230 357 L C 0.617 177.503 176.870 0.028 0.000 1.141 357 L CA -0.141 54.705 54.840 0.011 0.000 0.877 357 L CB -0.000 42.058 42.059 -0.002 0.000 1.009 357 L HN 0.160 nan 8.230 nan 0.000 0.447 358 L N 1.234 122.501 121.223 0.074 0.000 2.544 358 L HA 0.156 4.496 4.340 0.000 0.000 0.240 358 L C -0.462 176.553 176.870 0.241 0.000 1.421 358 L CA 0.601 55.531 54.840 0.151 0.000 1.206 358 L CB -0.927 41.222 42.059 0.149 0.000 1.463 358 L HN 0.003 nan 8.230 nan 0.000 0.437 359 D N 0.212 120.684 120.400 0.119 0.000 2.780 359 D HA 0.472 5.112 4.640 0.000 0.000 0.242 359 D C 0.872 177.094 176.300 -0.129 0.000 1.135 359 D CA 0.115 54.081 54.000 -0.056 0.000 0.859 359 D CB 2.194 42.945 40.800 -0.083 0.000 1.530 359 D HN 0.158 nan 8.370 nan 0.000 0.493 360 A N 2.908 125.470 122.820 -0.431 0.000 2.024 360 A HA -0.022 4.298 4.320 0.000 0.000 0.220 360 A C 1.957 179.474 177.584 -0.111 0.000 1.164 360 A CA 2.058 53.968 52.037 -0.211 0.000 0.643 360 A CB -0.619 18.189 19.000 -0.320 0.000 0.806 360 A HN 0.615 nan 8.150 nan 0.000 0.451 361 A N -0.936 121.804 122.820 -0.133 0.000 2.015 361 A HA 0.154 4.474 4.320 0.000 0.000 0.219 361 A C 2.037 179.589 177.584 -0.054 0.000 1.163 361 A CA 1.787 53.775 52.037 -0.081 0.000 0.646 361 A CB -0.362 18.590 19.000 -0.080 0.000 0.806 361 A HN 0.368 nan 8.150 nan 0.000 0.448 362 V N -0.744 119.137 119.914 -0.055 0.000 2.695 362 V HA -0.078 4.043 4.120 0.000 0.000 0.230 362 V C 2.524 178.584 176.094 -0.057 0.000 1.110 362 V CA 1.142 63.412 62.300 -0.049 0.000 1.159 362 V CB -0.739 31.055 31.823 -0.049 0.000 0.875 362 V HN 0.433 nan 8.190 nan 0.000 0.502 363 V N -0.319 119.539 119.914 -0.092 0.000 2.594 363 V HA 0.385 4.505 4.120 0.000 0.000 0.253 363 V C 0.968 177.032 176.094 -0.051 0.000 1.069 363 V CA 1.195 63.387 62.300 -0.179 0.000 1.082 363 V CB -1.329 30.188 31.823 -0.509 0.000 0.680 363 V HN 1.188 nan 8.190 nan 0.000 0.469 364 G N -0.756 108.055 108.800 0.018 0.000 2.428 364 G HA2 -0.006 3.954 3.960 0.000 0.000 0.681 364 G HA3 -0.006 3.954 3.960 0.000 0.000 0.681 364 G C -0.366 174.612 174.900 0.129 0.000 1.340 364 G CA 0.180 45.323 45.100 0.072 0.000 0.915 364 G HN 0.386 nan 8.290 nan 0.000 0.645 365 Q N 0.042 119.901 119.800 0.098 0.000 2.123 365 Q HA -0.001 4.339 4.340 0.000 0.000 0.199 365 Q C 2.245 178.343 176.000 0.162 0.000 0.966 365 Q CA 2.576 58.452 55.803 0.121 0.000 0.845 365 Q CB -0.166 28.613 28.738 0.070 0.000 0.907 365 Q HN 0.773 nan 8.270 nan 0.000 0.439 366 E N -1.005 119.275 120.200 0.133 0.000 2.085 366 E HA -0.288 4.062 4.350 0.000 0.000 0.194 366 E C 1.859 178.542 176.600 0.138 0.000 0.994 366 E CA 1.148 57.619 56.400 0.117 0.000 0.801 366 E CB -0.248 29.510 29.700 0.097 0.000 0.743 366 E HN 0.551 nan 8.360 nan 0.000 0.453 367 H N -0.395 118.728 119.070 0.089 0.000 2.256 367 H HA -0.199 4.357 4.556 0.000 0.000 0.299 367 H C 2.032 177.417 175.328 0.096 0.000 1.071 367 H CA 2.079 58.177 56.048 0.082 0.000 1.280 367 H CB -0.741 29.071 29.762 0.084 0.000 1.370 367 H HN 0.281 nan 8.280 nan 0.000 0.490 368 Y N 1.967 122.411 120.300 0.240 0.000 2.132 368 Y HA -0.295 4.255 4.550 0.000 0.000 0.280 368 Y C 2.270 178.212 175.900 0.070 0.000 1.193 368 Y CA 2.290 60.478 58.100 0.147 0.000 1.157 368 Y CB -0.346 38.169 38.460 0.091 0.000 0.966 368 Y HN 0.308 nan 8.280 nan 0.000 0.511 369 D N -0.834 119.640 120.400 0.123 0.000 2.077 369 D HA -0.174 4.466 4.640 0.000 0.000 0.196 369 D C 2.454 178.723 176.300 -0.051 0.000 0.986 369 D CA 1.871 55.886 54.000 0.025 0.000 0.829 369 D CB -0.667 40.180 40.800 0.078 0.000 0.983 369 D HN 0.272 nan 8.370 nan 0.000 0.453 370 V N 1.762 121.653 119.914 -0.039 0.000 2.282 370 V HA -0.299 3.821 4.120 0.000 0.000 0.249 370 V C 2.524 178.547 176.094 -0.119 0.000 1.057 370 V CA 2.092 64.356 62.300 -0.061 0.000 1.032 370 V CB -0.911 30.872 31.823 -0.066 0.000 0.645 370 V HN 0.194 nan 8.190 nan 0.000 0.447 371 A N -0.464 122.247 122.820 -0.182 0.000 1.858 371 A HA -0.209 4.111 4.320 0.000 0.000 0.216 371 A C 2.478 179.951 177.584 -0.185 0.000 1.190 371 A CA 2.192 54.106 52.037 -0.206 0.000 0.617 371 A CB -0.918 17.983 19.000 -0.164 0.000 0.827 371 A HN 0.494 nan 8.150 nan 0.000 0.443 372 S N -0.151 115.399 115.700 -0.250 0.000 2.402 372 S HA -0.203 4.267 4.470 0.000 0.000 0.233 372 S C 1.926 176.445 174.600 -0.136 0.000 1.030 372 S CA 1.794 59.844 58.200 -0.250 0.000 1.003 372 S CB -0.271 62.697 63.200 -0.387 0.000 0.813 372 S HN 0.599 nan 8.310 nan 0.000 0.477 373 K N 0.506 120.844 120.400 -0.103 0.000 2.057 373 K HA -0.022 4.298 4.320 0.000 0.000 0.206 373 K C 2.089 178.664 176.600 -0.042 0.000 1.050 373 K CA 1.122 57.377 56.287 -0.054 0.000 0.935 373 K CB -0.399 32.082 32.500 -0.031 0.000 0.715 373 K HN 0.169 nan 8.250 nan 0.000 0.439 374 V N 2.016 121.897 119.914 -0.055 0.000 2.252 374 V HA -0.315 3.805 4.120 0.000 0.000 0.249 374 V C 2.283 178.352 176.094 -0.043 0.000 1.056 374 V CA 1.827 64.102 62.300 -0.042 0.000 1.022 374 V CB -0.541 31.218 31.823 -0.107 0.000 0.641 374 V HN 0.381 nan 8.190 nan 0.000 0.445 375 Q N -0.709 119.052 119.800 -0.064 0.000 2.135 375 Q HA -0.284 4.056 4.340 0.000 0.000 0.204 375 Q C 2.316 178.302 176.000 -0.023 0.000 0.981 375 Q CA 1.976 57.753 55.803 -0.045 0.000 0.856 375 Q CB -0.143 28.560 28.738 -0.059 0.000 0.902 375 Q HN 0.718 nan 8.270 nan 0.000 0.425 376 E N -0.359 119.825 120.200 -0.027 0.000 2.046 376 E HA -0.125 4.225 4.350 0.000 0.000 0.190 376 E C 1.832 178.438 176.600 0.011 0.000 0.982 376 E CA 1.425 57.819 56.400 -0.010 0.000 0.800 376 E CB 0.248 29.937 29.700 -0.018 0.000 0.756 376 E HN 0.256 nan 8.360 nan 0.000 0.449 377 T N 1.286 115.845 114.554 0.008 0.000 2.720 377 T HA -0.153 4.197 4.350 0.000 0.000 0.268 377 T C 1.821 176.552 174.700 0.052 0.000 1.037 377 T CA 1.064 63.178 62.100 0.024 0.000 1.144 377 T CB -0.150 68.721 68.868 0.005 0.000 0.864 377 T HN 0.135 nan 8.240 nan 0.000 0.444 378 L N 0.386 121.630 121.223 0.036 0.000 2.240 378 L HA 0.011 4.351 4.340 0.000 0.000 0.211 378 L C 2.801 179.739 176.870 0.112 0.000 1.106 378 L CA 0.746 55.625 54.840 0.064 0.000 0.793 378 L CB -0.406 41.664 42.059 0.020 0.000 0.927 378 L HN 0.166 nan 8.230 nan 0.000 0.446 379 Q N 0.245 120.084 119.800 0.065 0.000 2.079 379 Q HA -0.167 4.173 4.340 0.000 0.000 0.200 379 Q C 2.283 178.319 176.000 0.060 0.000 0.974 379 Q CA 2.406 58.240 55.803 0.052 0.000 0.840 379 Q CB -0.243 28.509 28.738 0.024 0.000 0.898 379 Q HN 0.567 nan 8.270 nan 0.000 0.430 380 T N -2.123 112.471 114.554 0.066 0.000 2.777 380 T HA -0.200 4.150 4.350 0.000 0.000 0.266 380 T C 1.758 176.504 174.700 0.077 0.000 1.040 380 T CA 1.240 63.374 62.100 0.057 0.000 1.141 380 T CB -0.953 67.947 68.868 0.052 0.000 0.868 380 T HN 0.410 nan 8.240 nan 0.000 0.444 381 Y N 2.332 122.631 120.300 -0.001 0.000 2.193 381 Y HA -0.103 4.447 4.550 0.000 0.000 0.285 381 Y C 2.560 178.461 175.900 0.002 0.000 1.166 381 Y CA 1.848 59.949 58.100 0.002 0.000 1.181 381 Y CB -0.258 38.205 38.460 0.005 0.000 0.976 381 Y HN 0.175 nan 8.280 nan 0.000 0.520 382 K N -0.246 120.202 120.400 0.081 0.000 2.097 382 K HA -0.138 4.182 4.320 0.000 0.000 0.205 382 K C 2.096 178.656 176.600 -0.066 0.000 1.050 382 K CA 1.490 57.777 56.287 0.001 0.000 0.938 382 K CB -0.253 32.282 32.500 0.058 0.000 0.718 382 K HN 0.464 nan 8.250 nan 0.000 0.442 383 S N -0.160 115.513 115.700 -0.044 0.000 2.558 383 S HA 0.049 4.519 4.470 0.000 0.000 0.217 383 S C 1.631 176.188 174.600 -0.071 0.000 0.975 383 S CA 0.084 58.257 58.200 -0.046 0.000 0.912 383 S CB 0.000 63.188 63.200 -0.020 0.000 0.776 383 S HN 0.256 nan 8.310 nan 0.000 0.526 384 L N 0.548 121.701 121.223 -0.117 0.000 2.529 384 L HA 0.177 4.517 4.340 0.000 0.000 0.223 384 L C 2.529 179.296 176.870 -0.171 0.000 1.113 384 L CA 0.121 54.883 54.840 -0.129 0.000 0.861 384 L CB -0.233 41.750 42.059 -0.127 0.000 1.012 384 L HN 0.235 nan 8.230 nan 0.000 0.461 385 Q N 0.357 120.025 119.800 -0.220 0.000 2.181 385 Q HA -0.208 4.132 4.340 0.000 0.000 0.205 385 Q C 1.356 177.289 176.000 -0.112 0.000 0.980 385 Q CA 1.372 57.055 55.803 -0.200 0.000 0.862 385 Q CB -0.158 28.469 28.738 -0.185 0.000 0.905 385 Q HN 0.529 nan 8.270 nan 0.000 0.429 386 D N 0.805 121.154 120.400 -0.085 0.000 2.081 386 D HA -0.147 4.493 4.640 0.000 0.000 0.194 386 D C 1.974 178.246 176.300 -0.048 0.000 0.986 386 D CA 1.209 55.176 54.000 -0.056 0.000 0.837 386 D CB -0.365 40.408 40.800 -0.044 0.000 0.985 386 D HN 0.321 nan 8.370 nan 0.000 0.448 387 I N -0.533 120.009 120.570 -0.047 0.000 2.567 387 I HA -0.110 4.060 4.170 0.000 0.000 0.257 387 I C 2.189 178.283 176.117 -0.038 0.000 1.184 387 I CA 1.033 62.311 61.300 -0.036 0.000 1.451 387 I CB -1.062 36.920 38.000 -0.031 0.000 1.089 387 I HN 0.004 nan 8.210 nan 0.000 0.441 388 I N 1.733 122.270 120.570 -0.055 0.000 2.716 388 I HA -0.046 4.124 4.170 0.000 0.000 0.259 388 I C 2.653 178.745 176.117 -0.041 0.000 1.172 388 I CA 0.929 62.198 61.300 -0.052 0.000 1.478 388 I CB -0.214 37.736 38.000 -0.083 0.000 1.104 388 I HN 0.194 nan 8.210 nan 0.000 0.439 389 A N 0.350 123.144 122.820 -0.044 0.000 2.208 389 A HA 0.069 4.389 4.320 0.000 0.000 0.209 389 A C 1.880 179.451 177.584 -0.021 0.000 1.161 389 A CA 0.799 52.818 52.037 -0.031 0.000 0.782 389 A CB -0.089 18.891 19.000 -0.033 0.000 0.816 389 A HN 0.248 nan 8.150 nan 0.000 0.477 390 I N -1.493 119.064 120.570 -0.021 0.000 3.818 390 I HA 0.120 4.290 4.170 0.000 0.000 0.242 390 I C 2.190 178.299 176.117 -0.013 0.000 1.111 390 I CA 0.385 61.676 61.300 -0.016 0.000 1.576 390 I CB -1.412 36.578 38.000 -0.016 0.000 1.572 390 I HN 0.182 nan 8.210 nan 0.000 0.450 391 L N 0.404 121.618 121.223 -0.014 0.000 1.913 391 L HA 0.123 4.463 4.340 0.000 0.000 0.217 391 L C 1.450 178.315 176.870 -0.008 0.000 1.086 391 L CA 1.817 56.650 54.840 -0.010 0.000 0.772 391 L CB -0.834 41.218 42.059 -0.011 0.000 0.887 391 L HN 0.550 nan 8.230 nan 0.000 0.432 392 G N -2.581 106.213 108.800 -0.010 0.000 2.566 392 G HA2 0.035 3.995 3.960 0.000 0.000 0.138 392 G HA3 0.035 3.995 3.960 0.000 0.000 0.138 392 G C -0.278 174.619 174.900 -0.005 0.000 1.133 392 G CA 0.111 45.207 45.100 -0.006 0.000 1.037 392 G HN 0.066 nan 8.290 nan 0.000 0.491 393 M N 0.120 119.721 119.600 0.002 0.000 2.279 393 M HA 0.264 4.744 4.480 0.000 0.000 0.306 393 M C 0.782 177.086 176.300 0.008 0.000 0.965 393 M CA 0.621 55.925 55.300 0.007 0.000 1.038 393 M CB 0.498 33.107 32.600 0.016 0.000 1.636 393 M HN 0.409 nan 8.290 nan 0.000 0.574 394 D N 0.600 121.003 120.400 0.005 0.000 2.277 394 D HA -0.098 4.542 4.640 0.000 0.000 0.208 394 D C 1.477 177.779 176.300 0.003 0.000 0.962 394 D CA 0.692 54.695 54.000 0.005 0.000 0.865 394 D CB 0.112 40.914 40.800 0.004 0.000 0.939 394 D HN 0.285 nan 8.370 nan 0.000 0.510 395 E N 0.209 120.410 120.200 0.001 0.000 2.427 395 E HA 0.033 4.383 4.350 0.000 0.000 0.196 395 E C 0.499 177.099 176.600 -0.000 0.000 1.028 395 E CA 0.067 56.466 56.400 -0.001 0.000 0.864 395 E CB 0.157 29.855 29.700 -0.005 0.000 0.813 395 E HN 0.396 nan 8.360 nan 0.000 0.514 396 L N 2.499 123.723 121.223 0.002 0.000 2.410 396 L HA 0.016 4.356 4.340 0.000 0.000 0.273 396 L C 1.040 177.915 176.870 0.007 0.000 1.144 396 L CA -0.319 54.525 54.840 0.005 0.000 0.863 396 L CB 0.578 42.644 42.059 0.011 0.000 1.140 396 L HN -0.009 nan 8.230 nan 0.000 0.463 397 S N 1.783 117.487 115.700 0.007 0.000 2.606 397 S HA 0.006 4.476 4.470 0.000 0.000 0.257 397 S C 0.992 175.598 174.600 0.010 0.000 1.327 397 S CA -0.507 57.698 58.200 0.007 0.000 0.984 397 S CB 1.081 64.285 63.200 0.006 0.000 0.941 397 S HN 0.730 nan 8.310 nan 0.000 0.576 398 E N 0.545 120.750 120.200 0.009 0.000 2.110 398 E HA -0.212 4.138 4.350 0.000 0.000 0.193 398 E C 1.890 178.497 176.600 0.012 0.000 0.988 398 E CA 1.591 57.997 56.400 0.010 0.000 0.804 398 E CB -0.277 29.427 29.700 0.008 0.000 0.745 398 E HN 0.805 nan 8.360 nan 0.000 0.458 399 Q N -0.074 119.733 119.800 0.011 0.000 2.083 399 Q HA -0.109 4.231 4.340 0.000 0.000 0.198 399 Q C 1.950 177.961 176.000 0.018 0.000 0.969 399 Q CA 1.178 56.989 55.803 0.013 0.000 0.838 399 Q CB 0.015 28.759 28.738 0.010 0.000 0.900 399 Q HN 0.258 nan 8.270 nan 0.000 0.436 400 D N 1.342 121.753 120.400 0.018 0.000 2.097 400 D HA -0.173 4.467 4.640 0.000 0.000 0.195 400 D C 1.814 178.135 176.300 0.035 0.000 0.989 400 D CA 1.525 55.540 54.000 0.024 0.000 0.827 400 D CB -0.099 40.711 40.800 0.016 0.000 0.966 400 D HN 0.342 nan 8.370 nan 0.000 0.456 401 K N 0.447 120.864 120.400 0.029 0.000 2.209 401 K HA -0.115 4.205 4.320 0.000 0.000 0.204 401 K C 2.088 178.711 176.600 0.038 0.000 1.048 401 K CA 0.718 57.026 56.287 0.036 0.000 0.940 401 K CB -0.234 32.282 32.500 0.027 0.000 0.729 401 K HN 0.041 nan 8.250 nan 0.000 0.451 402 L N 2.441 123.681 121.223 0.029 0.000 2.095 402 L HA -0.068 4.272 4.340 0.000 0.000 0.204 402 L C 2.328 179.211 176.870 0.021 0.000 1.080 402 L CA 2.188 57.041 54.840 0.021 0.000 0.759 402 L CB -0.623 41.444 42.059 0.014 0.000 0.914 402 L HN 0.513 nan 8.230 nan 0.000 0.439 403 T N -4.842 109.731 114.554 0.030 0.000 3.023 403 T HA -0.061 4.289 4.350 0.000 0.000 0.266 403 T C 1.844 176.580 174.700 0.060 0.000 1.093 403 T CA 1.103 63.223 62.100 0.034 0.000 1.129 403 T CB -0.722 68.170 68.868 0.039 0.000 0.899 403 T HN 0.096 nan 8.240 nan 0.000 0.491 404 V N 1.493 121.465 119.914 0.097 0.000 2.379 404 V HA -0.079 4.041 4.120 0.000 0.000 0.245 404 V C 2.783 178.936 176.094 0.098 0.000 1.044 404 V CA 1.882 64.293 62.300 0.185 0.000 1.036 404 V CB -0.519 31.418 31.823 0.191 0.000 0.664 404 V HN 0.573 nan 8.190 nan 0.000 0.453 405 E N 0.116 120.348 120.200 0.053 0.000 2.051 405 E HA -0.273 4.077 4.350 0.000 0.000 0.192 405 E C 2.434 179.011 176.600 -0.039 0.000 0.991 405 E CA 1.418 57.830 56.400 0.020 0.000 0.799 405 E CB 0.031 29.745 29.700 0.024 0.000 0.748 405 E HN 0.381 nan 8.360 nan 0.000 0.449 406 R N 0.372 120.841 120.500 -0.052 0.000 2.073 406 R HA -0.084 4.256 4.340 0.000 0.000 0.234 406 R C 2.269 178.477 176.300 -0.152 0.000 1.134 406 R CA 1.464 57.498 56.100 -0.110 0.000 0.952 406 R CB -0.743 29.510 30.300 -0.078 0.000 0.850 406 R HN 0.259 nan 8.270 nan 0.000 0.433 407 A N 1.055 123.796 122.820 -0.131 0.000 1.884 407 A HA -0.267 4.053 4.320 0.000 0.000 0.219 407 A C 2.070 179.449 177.584 -0.341 0.000 1.197 407 A CA 1.987 53.890 52.037 -0.223 0.000 0.637 407 A CB -0.535 18.316 19.000 -0.248 0.000 0.827 407 A HN 0.284 nan 8.150 nan 0.000 0.450 408 R N -0.416 119.872 120.500 -0.353 0.000 2.096 408 R HA -0.121 4.219 4.340 0.000 0.000 0.235 408 R C 2.148 178.353 176.300 -0.159 0.000 1.127 408 R CA 1.629 57.565 56.100 -0.273 0.000 0.968 408 R CB -0.326 29.900 30.300 -0.124 0.000 0.861 408 R HN 0.555 nan 8.270 nan 0.000 0.440 409 K N 0.159 120.440 120.400 -0.199 0.000 2.211 409 K HA -0.034 4.286 4.320 0.000 0.000 0.203 409 K C 1.979 178.335 176.600 -0.406 0.000 1.050 409 K CA 0.773 56.848 56.287 -0.354 0.000 0.945 409 K CB 0.071 32.227 32.500 -0.572 0.000 0.732 409 K HN 0.091 nan 8.250 nan 0.000 0.451 410 I N 1.242 121.659 120.570 -0.255 0.000 2.233 410 I HA -0.199 3.971 4.170 0.000 0.000 0.243 410 I C 2.446 178.606 176.117 0.070 0.000 1.093 410 I CA 1.421 62.676 61.300 -0.075 0.000 1.380 410 I CB -0.994 37.015 38.000 0.015 0.000 1.067 410 I HN 0.267 nan 8.210 nan 0.000 0.413 411 Q N 0.727 120.511 119.800 -0.026 0.000 2.170 411 Q HA -0.167 4.173 4.340 0.000 0.000 0.203 411 Q C 2.319 178.342 176.000 0.039 0.000 0.976 411 Q CA 1.415 57.216 55.803 -0.004 0.000 0.858 411 Q CB 0.125 28.808 28.738 -0.092 0.000 0.907 411 Q HN 0.395 nan 8.270 nan 0.000 0.433 412 R N -1.129 119.402 120.500 0.052 0.000 2.153 412 R HA -0.049 4.291 4.340 0.000 0.000 0.218 412 R C 1.654 178.027 176.300 0.120 0.000 1.072 412 R CA 0.631 56.799 56.100 0.112 0.000 0.990 412 R CB -0.008 30.415 30.300 0.204 0.000 0.889 412 R HN 0.208 nan 8.270 nan 0.000 0.452 413 F N 0.854 120.779 119.950 -0.042 0.000 2.780 413 F HA 0.089 4.616 4.527 0.000 0.000 0.299 413 F C 1.432 177.260 175.800 0.047 0.000 1.146 413 F CA 0.585 58.548 58.000 -0.062 0.000 1.428 413 F CB 0.196 38.989 39.000 -0.345 0.000 1.115 413 F HN -0.103 nan 8.300 nan 0.000 0.583 414 L N -0.432 120.869 121.223 0.129 0.000 2.240 414 L HA -0.024 4.316 4.340 0.000 0.000 0.211 414 L C 1.467 178.301 176.870 -0.059 0.000 1.106 414 L CA 0.388 55.297 54.840 0.115 0.000 0.793 414 L CB -0.752 41.381 42.059 0.124 0.000 0.927 414 L HN 0.104 nan 8.230 nan 0.000 0.446 415 S N 0.309 115.932 115.700 -0.128 0.000 2.549 415 S HA 0.156 4.626 4.470 0.000 0.000 0.286 415 S C -0.277 174.151 174.600 -0.286 0.000 1.314 415 S CA -0.424 57.644 58.200 -0.220 0.000 1.062 415 S CB 1.216 64.215 63.200 -0.334 0.000 0.865 415 S HN 0.319 nan 8.310 nan 0.000 0.498 416 Q N 2.519 122.130 119.800 -0.314 0.000 2.263 416 Q HA 0.415 4.755 4.340 0.000 0.000 0.262 416 Q C -3.016 172.690 176.000 -0.489 0.000 0.984 416 Q CA -2.215 53.389 55.803 -0.331 0.000 0.813 416 Q CB 2.220 30.828 28.738 -0.216 0.000 1.299 416 Q HN 0.512 nan 8.270 nan 0.000 0.428 417 P HA 0.153 nan 4.420 nan 0.000 0.271 417 P C -1.016 176.162 177.300 -0.204 0.000 1.216 417 P CA 0.034 62.949 63.100 -0.308 0.000 0.776 417 P CB 0.366 31.971 31.700 -0.159 0.000 0.881 418 F N 0.569 120.496 119.950 -0.038 0.000 2.432 418 F HA 0.453 4.980 4.527 0.000 0.000 0.329 418 F C 1.674 177.459 175.800 -0.025 0.000 1.076 418 F CA -1.103 56.874 58.000 -0.038 0.000 1.018 418 F CB 0.370 39.350 39.000 -0.033 0.000 1.201 418 F HN 0.361 nan 8.300 nan 0.000 0.489 419 A N 1.255 124.188 122.820 0.188 0.000 1.968 419 A HA -0.005 4.315 4.320 0.000 0.000 0.217 419 A C 2.006 179.640 177.584 0.083 0.000 1.169 419 A CA 1.744 53.834 52.037 0.087 0.000 0.638 419 A CB -0.995 18.028 19.000 0.038 0.000 0.812 419 A HN 0.660 nan 8.150 nan 0.000 0.446 420 V N -2.819 117.149 119.914 0.090 0.000 2.453 420 V HA 0.123 4.243 4.120 0.000 0.000 0.247 420 V C 2.213 178.423 176.094 0.193 0.000 1.048 420 V CA 1.456 63.813 62.300 0.095 0.000 1.049 420 V CB -1.206 30.644 31.823 0.045 0.000 0.672 420 V HN 0.461 nan 8.190 nan 0.000 0.457 421 A N -0.016 122.942 122.820 0.230 0.000 2.291 421 A HA 0.111 4.431 4.320 0.000 0.000 0.220 421 A C 2.014 179.742 177.584 0.239 0.000 1.262 421 A CA 0.764 52.987 52.037 0.309 0.000 0.867 421 A CB -0.760 18.346 19.000 0.177 0.000 0.888 421 A HN 0.706 nan 8.150 nan 0.000 0.487 422 E N -0.052 120.237 120.200 0.149 0.000 2.274 422 E HA -0.104 4.246 4.350 0.000 0.000 0.194 422 E C 1.546 178.167 176.600 0.036 0.000 0.996 422 E CA 1.379 57.823 56.400 0.073 0.000 0.840 422 E CB 0.006 29.731 29.700 0.042 0.000 0.772 422 E HN 0.551 nan 8.360 nan 0.000 0.491 423 V N -2.071 117.846 119.914 0.005 0.000 3.541 423 V HA 0.081 4.201 4.120 0.000 0.000 0.267 423 V C 1.364 177.300 176.094 -0.262 0.000 1.213 423 V CA 0.535 62.745 62.300 -0.149 0.000 1.149 423 V CB -0.573 31.100 31.823 -0.249 0.000 0.822 423 V HN 0.104 nan 8.190 nan 0.000 0.462 424 F N 2.030 121.968 119.950 -0.020 0.000 2.343 424 F HA 0.112 4.639 4.527 0.000 0.000 0.286 424 F C 2.696 178.476 175.800 -0.032 0.000 1.057 424 F CA 1.566 59.550 58.000 -0.025 0.000 1.365 424 F CB -0.379 38.605 39.000 -0.026 0.000 1.114 424 F HN 0.272 nan 8.300 nan 0.000 0.545 425 T N -3.801 110.845 114.554 0.154 0.000 2.953 425 T HA 0.441 4.791 4.350 0.000 0.000 0.247 425 T C 1.920 176.639 174.700 0.031 0.000 1.029 425 T CA 0.955 63.092 62.100 0.062 0.000 1.144 425 T CB 0.074 68.952 68.868 0.017 0.000 0.870 425 T HN 0.387 nan 8.240 nan 0.000 0.446 426 G N 1.287 110.102 108.800 0.025 0.000 2.307 426 G HA2 -0.122 3.838 3.960 0.000 0.000 0.210 426 G HA3 -0.122 3.838 3.960 0.000 0.000 0.210 426 G C -0.102 174.801 174.900 0.006 0.000 1.005 426 G CA -0.248 44.856 45.100 0.007 0.000 0.634 426 G HN 0.598 nan 8.290 nan 0.000 0.496 427 I N 4.656 125.229 120.570 0.006 0.000 2.517 427 I HA 0.324 4.494 4.170 0.000 0.000 0.285 427 I C -1.411 174.704 176.117 -0.003 0.000 1.106 427 I CA -2.195 59.104 61.300 -0.002 0.000 1.402 427 I CB 0.505 38.498 38.000 -0.012 0.000 1.399 427 I HN -0.014 nan 8.210 nan 0.000 0.535 428 P HA 0.062 nan 4.420 nan 0.000 0.264 428 P C 0.213 177.509 177.300 -0.006 0.000 1.193 428 P CA -0.120 62.979 63.100 -0.002 0.000 0.763 428 P CB 0.458 32.155 31.700 -0.006 0.000 0.810 429 G N 3.371 112.177 108.800 0.011 0.000 2.569 429 G HA2 0.322 4.282 3.960 0.000 0.000 0.249 429 G HA3 0.322 4.282 3.960 0.000 0.000 0.249 429 G C -0.388 174.515 174.900 0.005 0.000 1.216 429 G CA -0.378 44.734 45.100 0.019 0.000 0.845 429 G HN 0.359 nan 8.290 nan 0.000 0.568 430 K N 0.357 120.757 120.400 -0.001 0.000 2.443 430 K HA 0.336 4.656 4.320 0.000 0.000 0.252 430 K C -1.296 175.305 176.600 0.001 0.000 0.933 430 K CA -0.645 55.633 56.287 -0.014 0.000 0.792 430 K CB 2.624 35.098 32.500 -0.044 0.000 1.185 430 K HN 0.391 nan 8.250 nan 0.000 0.425 431 L N 3.046 124.266 121.223 -0.006 0.000 2.280 431 L HA 0.414 4.754 4.340 0.000 0.000 0.287 431 L C -1.046 175.814 176.870 -0.016 0.000 1.023 431 L CA -0.800 54.035 54.840 -0.009 0.000 0.819 431 L CB 1.175 43.219 42.059 -0.024 0.000 1.212 431 L HN 0.233 nan 8.230 nan 0.000 0.420 432 V N 5.641 125.547 119.914 -0.012 0.000 2.384 432 V HA 0.482 4.602 4.120 0.000 0.000 0.287 432 V C 0.183 176.280 176.094 0.005 0.000 1.020 432 V CA -0.674 61.624 62.300 -0.002 0.000 0.850 432 V CB 1.438 33.260 31.823 -0.001 0.000 0.987 432 V HN 0.767 nan 8.190 nan 0.000 0.436 433 R N 2.626 123.130 120.500 0.007 0.000 2.560 433 R HA 0.301 4.641 4.340 0.000 0.000 0.270 433 R C 1.142 177.468 176.300 0.043 0.000 1.074 433 R CA -0.804 55.301 56.100 0.008 0.000 1.140 433 R CB 0.610 30.907 30.300 -0.006 0.000 1.073 433 R HN 0.580 nan 8.270 nan 0.000 0.527 434 L N 2.195 123.450 121.223 0.054 0.000 2.051 434 L HA -0.261 4.079 4.340 0.000 0.000 0.214 434 L C 1.737 178.670 176.870 0.105 0.000 1.076 434 L CA 1.980 56.877 54.840 0.095 0.000 0.758 434 L CB -0.294 41.830 42.059 0.108 0.000 0.890 434 L HN 0.493 nan 8.230 nan 0.000 0.433 435 K N -0.369 120.081 120.400 0.082 0.000 1.991 435 K HA -0.229 4.091 4.320 0.000 0.000 0.212 435 K C 2.035 178.684 176.600 0.082 0.000 1.049 435 K CA 1.923 58.258 56.287 0.080 0.000 0.932 435 K CB -0.960 31.575 32.500 0.058 0.000 0.717 435 K HN 0.422 nan 8.250 nan 0.000 0.441 436 D N 0.256 120.702 120.400 0.075 0.000 2.219 436 D HA -0.084 4.556 4.640 0.000 0.000 0.205 436 D C 1.425 177.802 176.300 0.128 0.000 0.970 436 D CA 1.132 55.183 54.000 0.085 0.000 0.851 436 D CB 0.098 40.939 40.800 0.068 0.000 0.943 436 D HN 0.150 nan 8.370 nan 0.000 0.488 437 T N -0.785 113.853 114.554 0.141 0.000 2.746 437 T HA -0.106 4.244 4.350 0.000 0.000 0.267 437 T C 2.094 176.939 174.700 0.241 0.000 1.039 437 T CA 1.124 63.356 62.100 0.220 0.000 1.142 437 T CB -0.303 68.659 68.868 0.155 0.000 0.866 437 T HN -0.006 nan 8.240 nan 0.000 0.444 438 V N 1.720 121.703 119.914 0.116 0.000 2.295 438 V HA -0.153 3.967 4.120 0.000 0.000 0.246 438 V C 2.906 179.062 176.094 0.104 0.000 1.049 438 V CA 1.710 64.041 62.300 0.052 0.000 1.024 438 V CB -1.208 30.623 31.823 0.012 0.000 0.648 438 V HN 0.526 nan 8.190 nan 0.000 0.447 439 A N -0.403 122.478 122.820 0.102 0.000 1.933 439 A HA -0.194 4.126 4.320 0.000 0.000 0.218 439 A C 2.476 180.112 177.584 0.085 0.000 1.175 439 A CA 2.186 54.275 52.037 0.087 0.000 0.628 439 A CB -0.659 18.387 19.000 0.077 0.000 0.814 439 A HN 0.512 nan 8.150 nan 0.000 0.444 440 S N -0.673 115.092 115.700 0.108 0.000 2.351 440 S HA -0.129 4.341 4.470 0.000 0.000 0.220 440 S C 1.644 176.179 174.600 -0.110 0.000 1.035 440 S CA 1.653 59.857 58.200 0.006 0.000 1.031 440 S CB -0.593 62.706 63.200 0.163 0.000 0.928 440 S HN 0.540 nan 8.310 nan 0.000 0.433 441 F N 1.911 121.852 119.950 -0.015 0.000 2.171 441 F HA -0.036 4.491 4.527 0.000 0.000 0.300 441 F C 2.383 178.141 175.800 -0.070 0.000 1.090 441 F CA 1.204 59.166 58.000 -0.063 0.000 1.293 441 F CB -0.290 38.706 39.000 -0.008 0.000 1.013 441 F HN 0.109 nan 8.300 nan 0.000 0.486 442 K N 0.680 121.162 120.400 0.137 0.000 2.009 442 K HA -0.226 4.094 4.320 0.000 0.000 0.210 442 K C 2.274 178.903 176.600 0.048 0.000 1.049 442 K CA 1.471 57.801 56.287 0.073 0.000 0.929 442 K CB -0.437 32.099 32.500 0.061 0.000 0.714 442 K HN 0.211 nan 8.250 nan 0.000 0.440 443 A N 0.683 123.535 122.820 0.052 0.000 1.978 443 A HA -0.119 4.201 4.320 0.000 0.000 0.220 443 A C 2.209 179.849 177.584 0.094 0.000 1.170 443 A CA 1.775 53.868 52.037 0.093 0.000 0.636 443 A CB -0.496 18.615 19.000 0.184 0.000 0.810 443 A HN 0.221 nan 8.150 nan 0.000 0.448 444 V N -0.294 119.612 119.914 -0.015 0.000 2.346 444 V HA -0.182 3.938 4.120 0.000 0.000 0.244 444 V C 2.491 178.552 176.094 -0.054 0.000 1.037 444 V CA 1.644 63.894 62.300 -0.082 0.000 1.029 444 V CB -0.742 30.862 31.823 -0.365 0.000 0.663 444 V HN 0.559 nan 8.190 nan 0.000 0.454 445 L N -0.119 121.087 121.223 -0.029 0.000 2.079 445 L HA -0.213 4.127 4.340 0.000 0.000 0.210 445 L C 2.588 179.457 176.870 -0.002 0.000 1.081 445 L CA 1.672 56.507 54.840 -0.009 0.000 0.752 445 L CB -0.590 41.479 42.059 0.017 0.000 0.896 445 L HN 0.413 nan 8.230 nan 0.000 0.433 446 E N -0.161 120.044 120.200 0.008 0.000 2.077 446 E HA -0.105 4.245 4.350 0.000 0.000 0.193 446 E C 1.146 177.745 176.600 -0.001 0.000 0.989 446 E CA 0.817 57.221 56.400 0.007 0.000 0.800 446 E CB -0.062 29.646 29.700 0.013 0.000 0.746 446 E HN 0.553 nan 8.360 nan 0.000 0.452 447 G N 0.952 109.753 108.800 0.001 0.000 2.337 447 G HA2 -0.182 3.778 3.960 0.000 0.000 0.134 447 G HA3 -0.182 3.778 3.960 0.000 0.000 0.134 447 G C 0.294 175.177 174.900 -0.028 0.000 1.052 447 G CA -0.042 45.054 45.100 -0.007 0.000 0.737 447 G HN 0.085 nan 8.290 nan 0.000 0.485 448 K N -0.779 119.600 120.400 -0.035 0.000 2.358 448 K HA 0.319 4.639 4.320 0.000 0.000 0.197 448 K C 0.274 176.624 176.600 -0.415 0.000 1.025 448 K CA 0.194 56.360 56.287 -0.202 0.000 1.104 448 K CB 0.441 32.799 32.500 -0.237 0.000 0.855 448 K HN 0.473 nan 8.250 nan 0.000 0.531 449 Y N -0.429 119.867 120.300 -0.007 0.000 2.742 449 Y HA 0.118 4.668 4.550 0.000 0.000 0.248 449 Y C 0.262 176.211 175.900 0.082 0.000 1.132 449 Y CA -0.558 57.569 58.100 0.045 0.000 1.142 449 Y CB 0.665 39.178 38.460 0.089 0.000 1.222 449 Y HN -0.043 nan 8.280 nan 0.000 0.575 450 D N 0.214 120.682 120.400 0.115 0.000 2.312 450 D HA -0.129 4.511 4.640 0.000 0.000 0.211 450 D C 1.649 178.007 176.300 0.097 0.000 0.964 450 D CA 1.062 55.115 54.000 0.088 0.000 0.877 450 D CB -0.033 40.787 40.800 0.033 0.000 0.924 450 D HN 0.446 nan 8.370 nan 0.000 0.515 451 N N 0.585 119.332 118.700 0.080 0.000 2.467 451 N HA -0.091 4.649 4.740 0.000 0.000 0.184 451 N C 0.150 175.711 175.510 0.085 0.000 1.106 451 N CA 0.212 53.298 53.050 0.060 0.000 0.892 451 N CB 0.257 38.756 38.487 0.019 0.000 0.969 451 N HN 0.096 nan 8.380 nan 0.000 0.454 452 I N 3.076 123.736 120.570 0.151 0.000 2.342 452 I HA 0.297 4.467 4.170 0.000 0.000 0.291 452 I C -1.966 174.260 176.117 0.181 0.000 1.010 452 I CA -2.620 58.747 61.300 0.112 0.000 1.308 452 I CB 0.690 38.710 38.000 0.033 0.000 1.400 452 I HN -0.122 nan 8.210 nan 0.000 0.488 453 P HA 0.053 nan 4.420 nan 0.000 0.270 453 P C 0.468 177.922 177.300 0.256 0.000 1.227 453 P CA -0.028 63.157 63.100 0.142 0.000 0.788 453 P CB 1.088 32.841 31.700 0.089 0.000 0.926 454 E N -0.071 120.286 120.200 0.261 0.000 2.106 454 E HA -0.220 4.130 4.350 0.000 0.000 0.192 454 E C 1.777 178.573 176.600 0.326 0.000 0.984 454 E CA 1.108 57.704 56.400 0.326 0.000 0.806 454 E CB -0.445 29.374 29.700 0.198 0.000 0.750 454 E HN 0.604 nan 8.360 nan 0.000 0.458 455 H N -0.028 119.122 119.070 0.134 0.000 2.545 455 H HA 0.062 4.618 4.556 0.000 0.000 0.282 455 H C 1.668 177.052 175.328 0.093 0.000 1.020 455 H CA 0.995 57.098 56.048 0.092 0.000 1.243 455 H CB 0.183 29.952 29.762 0.013 0.000 1.377 455 H HN 0.159 nan 8.280 nan 0.000 0.581 456 A N -0.748 122.110 122.820 0.062 0.000 2.072 456 A HA 0.013 4.333 4.320 0.000 0.000 0.216 456 A C 1.333 178.782 177.584 -0.225 0.000 1.156 456 A CA 0.485 52.439 52.037 -0.138 0.000 0.701 456 A CB -0.443 18.378 19.000 -0.298 0.000 0.816 456 A HN 0.397 nan 8.150 nan 0.000 0.458 457 F N -2.300 117.701 119.950 0.083 0.000 2.776 457 F HA 0.197 4.724 4.527 0.000 0.000 0.300 457 F C 0.706 176.560 175.800 0.090 0.000 1.116 457 F CA -0.362 57.723 58.000 0.142 0.000 1.375 457 F CB -0.293 38.796 39.000 0.148 0.000 1.109 457 F HN 0.269 nan 8.300 nan 0.000 0.585 458 Y N 1.934 122.257 120.300 0.039 0.000 2.465 458 Y HA 0.209 4.759 4.550 0.000 0.000 0.331 458 Y C 0.678 176.517 175.900 -0.102 0.000 1.102 458 Y CA -1.137 56.919 58.100 -0.074 0.000 1.358 458 Y CB 0.198 38.505 38.460 -0.256 0.000 1.213 458 Y HN -0.005 nan 8.280 nan 0.000 0.525 459 M N 6.113 125.386 119.600 -0.545 0.000 3.241 459 M HA -0.167 4.313 4.480 0.000 0.000 0.169 459 M C -1.217 174.965 176.300 -0.196 0.000 1.333 459 M CA 0.956 56.018 55.300 -0.396 0.000 0.838 459 M CB -2.566 29.822 32.600 -0.354 0.000 1.258 459 M HN 0.450 nan 8.290 nan 0.000 0.656 460 V N -1.911 117.882 119.914 -0.201 0.000 3.167 460 V HA 1.077 5.197 4.120 0.000 0.000 0.310 460 V C 0.594 176.564 176.094 -0.208 0.000 1.207 460 V CA -0.166 62.045 62.300 -0.148 0.000 1.059 460 V CB 1.657 33.438 31.823 -0.070 0.000 1.079 460 V HN 0.510 nan 8.190 nan 0.000 0.446 461 G N 0.177 108.892 108.800 -0.141 0.000 2.964 461 G HA2 0.555 4.516 3.960 0.000 0.000 0.191 461 G HA3 0.555 4.516 3.960 0.000 0.000 0.191 461 G C 0.582 175.394 174.900 -0.147 0.000 1.978 461 G CA 0.065 45.084 45.100 -0.136 0.000 0.861 461 G HN 1.388 nan 8.290 nan 0.000 0.584 462 G N -0.855 107.927 108.800 -0.030 0.000 2.553 462 G HA2 0.336 4.296 3.960 0.000 0.000 0.278 462 G HA3 0.336 4.296 3.960 0.000 0.000 0.278 462 G C 0.813 175.826 174.900 0.187 0.000 1.349 462 G CA -0.004 45.136 45.100 0.067 0.000 1.037 462 G HN 0.380 nan 8.290 nan 0.000 0.508 463 I N -0.601 120.088 120.570 0.200 0.000 2.493 463 I HA -0.030 4.140 4.170 0.000 0.000 0.254 463 I C 2.384 178.471 176.117 -0.050 0.000 1.160 463 I CA 1.351 62.670 61.300 0.032 0.000 1.445 463 I CB -0.274 37.627 38.000 -0.165 0.000 1.086 463 I HN 0.565 nan 8.210 nan 0.000 0.433 464 E N 0.633 120.834 120.200 0.001 0.000 2.077 464 E HA -0.219 4.131 4.350 0.000 0.000 0.193 464 E C 1.750 178.342 176.600 -0.013 0.000 0.989 464 E CA 1.637 58.036 56.400 -0.002 0.000 0.800 464 E CB -0.444 29.263 29.700 0.013 0.000 0.746 464 E HN 0.510 nan 8.360 nan 0.000 0.452 465 D N -0.187 120.210 120.400 -0.005 0.000 2.178 465 D HA -0.111 4.529 4.640 0.000 0.000 0.201 465 D C 1.796 178.069 176.300 -0.045 0.000 0.980 465 D CA 0.659 54.648 54.000 -0.019 0.000 0.842 465 D CB -0.152 40.637 40.800 -0.018 0.000 0.948 465 D HN 0.039 nan 8.370 nan 0.000 0.472 466 V N 0.420 120.295 119.914 -0.066 0.000 2.295 466 V HA -0.227 3.893 4.120 0.000 0.000 0.246 466 V C 2.552 178.540 176.094 -0.177 0.000 1.049 466 V CA 1.123 63.311 62.300 -0.186 0.000 1.024 466 V CB -0.628 30.984 31.823 -0.353 0.000 0.648 466 V HN 0.103 nan 8.190 nan 0.000 0.447 467 V N 0.715 120.564 119.914 -0.109 0.000 2.252 467 V HA -0.307 3.813 4.120 0.000 0.000 0.249 467 V C 2.765 178.838 176.094 -0.035 0.000 1.056 467 V CA 2.262 64.539 62.300 -0.040 0.000 1.022 467 V CB -1.421 30.417 31.823 0.025 0.000 0.641 467 V HN 0.559 nan 8.190 nan 0.000 0.445 468 A N -0.494 122.308 122.820 -0.029 0.000 1.972 468 A HA -0.261 4.059 4.320 0.000 0.000 0.219 468 A C 2.355 179.924 177.584 -0.026 0.000 1.169 468 A CA 2.175 54.200 52.037 -0.020 0.000 0.635 468 A CB -0.476 18.515 19.000 -0.014 0.000 0.810 468 A HN 0.549 nan 8.150 nan 0.000 0.446 469 K N -0.533 119.842 120.400 -0.043 0.000 2.228 469 K HA 0.120 4.440 4.320 0.000 0.000 0.202 469 K C 1.890 178.466 176.600 -0.040 0.000 1.051 469 K CA 0.811 57.075 56.287 -0.037 0.000 0.960 469 K CB -0.205 32.266 32.500 -0.048 0.000 0.743 469 K HN 0.366 nan 8.250 nan 0.000 0.458 470 A N 1.047 123.826 122.820 -0.069 0.000 2.119 470 A HA -0.103 4.217 4.320 0.000 0.000 0.217 470 A C 1.521 179.090 177.584 -0.026 0.000 1.153 470 A CA 1.008 53.008 52.037 -0.061 0.000 0.692 470 A CB -0.232 18.716 19.000 -0.087 0.000 0.799 470 A HN 0.406 nan 8.150 nan 0.000 0.458 471 E N 0.067 120.256 120.200 -0.019 0.000 2.072 471 E HA -0.136 4.214 4.350 0.000 0.000 0.190 471 E C 1.671 178.268 176.600 -0.005 0.000 0.982 471 E CA 1.127 57.522 56.400 -0.009 0.000 0.803 471 E CB -0.129 29.567 29.700 -0.007 0.000 0.755 471 E HN 0.542 nan 8.360 nan 0.000 0.453 472 K N 0.156 120.554 120.400 -0.003 0.000 2.366 472 K HA 0.049 4.369 4.320 0.000 0.000 0.198 472 K C 0.787 177.389 176.600 0.004 0.000 1.044 472 K CA 0.301 56.590 56.287 0.002 0.000 0.973 472 K CB 0.216 32.721 32.500 0.007 0.000 0.767 472 K HN 0.037 nan 8.250 nan 0.000 0.475 473 L N 0.000 121.226 121.223 0.005 0.000 2.949 473 L HA 0.000 4.340 4.340 0.000 0.000 0.249 473 L CA 0.000 54.843 54.840 0.006 0.000 0.813 473 L CB 0.000 42.075 42.059 0.027 0.000 0.961 473 L HN 0.000 nan 8.230 nan 0.000 0.502