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_V DATA FIRST_RESID 7 DATA SEQUENCE TPITGKVTAV IGAIVDVHFE QSELPAILNA LEIKTPQGKL VLEVAQHLGE DATA SEQUENCE NTVRTIAMDG TEGLVRGEKV LDTGGPISVP VGRETLGRII NVIGEPIDER DATA SEQUENCE GPIKSKLRKP IHADPPSFAE QSXSAEXLET GIKVVDLLAP YARGGKIGLF DATA SEQUENCE XXXXXGKTVF IQELINNIAK AHGGFSVFTG VGERTREGND LYREMKETGV DATA SEQUENCE INLEGESKVA LVFGQMNEPP GARARVALTG LTIAEYFRDE EGQDVLLFID DATA SEQUENCE NIFRFTQAGS EVSALLGRIP SAVGYQPTLA TDMGLLQERI TTTKKGSVTS DATA SEQUENCE VQAVYVPADD LTDPAPATTF AHLDATTXXX RGISELXIYP AXDPLDSKSR DATA SEQUENCE LLDAAVVGQE HYDVASKVQE TLQTYKSLQD IIAILGMDEL SEQDKLTVER DATA SEQUENCE ARKIQRFXSQ PFAVAEVFTG IPGKLVRLKD TVASFKAVLE GKYDNIPEHA DATA SEQUENCE FYMVGGIEDV VAKAEKLA 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.711 174.700 0.018 0.000 1.109 7 T CA 0.000 62.108 62.100 0.013 0.000 1.349 7 T CB 0.000 68.876 68.868 0.013 0.000 0.612 8 P HA 0.663 nan 4.420 nan 0.000 0.297 8 P C -1.059 176.263 177.300 0.036 0.000 1.319 8 P CA -0.790 62.324 63.100 0.023 0.000 0.810 8 P CB 0.471 32.178 31.700 0.012 0.000 0.947 9 I N 2.224 122.829 120.570 0.058 0.000 2.406 9 I HA 0.298 4.468 4.170 0.000 0.000 0.290 9 I C 0.115 176.279 176.117 0.078 0.000 0.999 9 I CA -0.269 61.094 61.300 0.104 0.000 1.124 9 I CB 1.805 39.908 38.000 0.172 0.000 1.289 9 I HN 0.291 nan 8.210 nan 0.000 0.441 10 T N 4.438 119.001 114.554 0.014 0.000 2.855 10 T HA 0.767 5.117 4.350 0.000 0.000 0.281 10 T C 0.223 174.680 174.700 -0.406 0.000 1.007 10 T CA -0.629 61.396 62.100 -0.125 0.000 1.009 10 T CB 2.181 70.994 68.868 -0.093 0.000 0.983 10 T HN 0.853 nan 8.240 nan 0.000 0.455 11 G N 1.259 109.735 108.800 -0.539 0.000 2.619 11 G HA2 0.673 4.633 3.960 0.000 0.000 0.296 11 G HA3 0.673 4.633 3.960 0.000 0.000 0.296 11 G C -1.541 173.119 174.900 -0.399 0.000 1.334 11 G CA -0.834 43.750 45.100 -0.859 0.000 0.934 11 G HN 0.532 nan 8.290 nan 0.000 0.476 12 K N 1.125 121.350 120.400 -0.292 0.000 2.483 12 K HA 0.374 4.694 4.320 0.000 0.000 0.256 12 K C -0.574 175.992 176.600 -0.057 0.000 0.961 12 K CA -0.665 55.555 56.287 -0.112 0.000 0.873 12 K CB 2.549 35.035 32.500 -0.022 0.000 1.107 12 K HN 0.256 nan 8.250 nan 0.000 0.432 13 V N 3.776 123.656 119.914 -0.056 0.000 2.420 13 V HA -0.079 4.041 4.120 0.000 0.000 0.274 13 V C 1.591 177.675 176.094 -0.016 0.000 1.003 13 V CA 0.720 63.004 62.300 -0.027 0.000 1.092 13 V CB 0.024 31.832 31.823 -0.026 0.000 1.002 13 V HN 0.929 nan 8.190 nan 0.000 0.473 14 T N 1.614 116.164 114.554 -0.006 0.000 3.044 14 T HA 0.429 4.779 4.350 0.000 0.000 0.255 14 T C 0.587 175.275 174.700 -0.020 0.000 1.073 14 T CA 0.554 62.641 62.100 -0.023 0.000 1.125 14 T CB 0.412 69.254 68.868 -0.044 0.000 0.908 14 T HN 0.855 nan 8.240 nan 0.000 0.480 15 A N 0.369 123.184 122.820 -0.008 0.000 2.486 15 A HA 0.719 5.039 4.320 0.000 0.000 0.300 15 A C -1.420 176.162 177.584 -0.003 0.000 1.048 15 A CA -0.710 51.323 52.037 -0.007 0.000 0.696 15 A CB 2.129 21.126 19.000 -0.005 0.000 1.278 15 A HN 0.267 nan 8.150 nan 0.000 0.405 16 V N 2.742 122.653 119.914 -0.005 0.000 2.509 16 V HA 0.410 4.530 4.120 0.000 0.000 0.289 16 V C -1.448 174.644 176.094 -0.005 0.000 1.026 16 V CA -0.003 62.294 62.300 -0.004 0.000 0.872 16 V CB 1.105 32.925 31.823 -0.006 0.000 1.017 16 V HN 0.681 nan 8.190 nan 0.000 0.436 17 I N 4.668 125.235 120.570 -0.004 0.000 2.448 17 I HA 0.747 4.917 4.170 0.000 0.000 0.281 17 I C 0.942 177.056 176.117 -0.005 0.000 1.027 17 I CA 0.750 62.047 61.300 -0.005 0.000 1.111 17 I CB 1.387 39.384 38.000 -0.004 0.000 1.236 17 I HN 0.746 nan 8.210 nan 0.000 0.452 18 G N 5.069 113.865 108.800 -0.006 0.000 2.677 18 G HA2 -0.292 3.668 3.960 0.000 0.000 0.321 18 G HA3 -0.292 3.668 3.960 0.000 0.000 0.321 18 G C 0.728 175.624 174.900 -0.007 0.000 1.181 18 G CA 0.559 45.654 45.100 -0.007 0.000 0.965 18 G HN 1.094 nan 8.290 nan 0.000 0.548 19 A N -0.556 122.259 122.820 -0.008 0.000 2.594 19 A HA 0.671 4.991 4.320 0.000 0.000 0.287 19 A C 0.235 177.817 177.584 -0.003 0.000 1.227 19 A CA 0.088 52.121 52.037 -0.006 0.000 0.952 19 A CB 0.215 19.209 19.000 -0.010 0.000 1.161 19 A HN 0.615 nan 8.150 nan 0.000 0.524 20 I N 1.387 121.956 120.570 -0.002 0.000 2.411 20 I HA 0.338 4.508 4.170 0.000 0.000 0.284 20 I C -0.820 175.300 176.117 0.005 0.000 1.012 20 I CA -0.525 60.776 61.300 0.002 0.000 1.119 20 I CB 1.386 39.386 38.000 -0.000 0.000 1.261 20 I HN -0.124 nan 8.210 nan 0.000 0.448 21 V N 5.546 125.466 119.914 0.010 0.000 2.459 21 V HA 0.395 4.515 4.120 0.000 0.000 0.295 21 V C -0.437 175.670 176.094 0.022 0.000 1.029 21 V CA -0.662 61.646 62.300 0.013 0.000 0.874 21 V CB 2.306 34.137 31.823 0.013 0.000 0.985 21 V HN 0.516 nan 8.190 nan 0.000 0.438 22 D N 3.296 123.709 120.400 0.022 0.000 2.329 22 D HA 0.475 5.115 4.640 0.000 0.000 0.232 22 D C -0.202 176.126 176.300 0.047 0.000 1.088 22 D CA 0.054 54.076 54.000 0.036 0.000 0.835 22 D CB 1.839 42.654 40.800 0.026 0.000 1.078 22 D HN 0.451 nan 8.370 nan 0.000 0.495 23 V N 0.305 120.268 119.914 0.081 0.000 2.732 23 V HA 0.506 4.626 4.120 0.000 0.000 0.310 23 V C -0.216 175.972 176.094 0.157 0.000 1.053 23 V CA -0.699 61.645 62.300 0.072 0.000 0.957 23 V CB 2.178 34.035 31.823 0.056 0.000 1.018 23 V HN 0.553 nan 8.190 nan 0.000 0.452 24 H N 2.379 121.406 119.070 -0.072 0.000 2.505 24 H HA 0.590 5.146 4.556 0.000 0.000 0.338 24 H C -1.741 173.507 175.328 -0.133 0.000 1.057 24 H CA -0.500 55.538 56.048 -0.016 0.000 1.202 24 H CB 1.528 31.272 29.762 -0.031 0.000 1.466 24 H HN 0.657 nan 8.280 nan 0.000 0.499 25 F N 1.464 121.168 119.950 -0.410 0.000 2.535 25 F HA 0.252 4.779 4.527 0.000 0.000 0.367 25 F C 0.662 176.200 175.800 -0.437 0.000 1.096 25 F CA -0.786 57.019 58.000 -0.325 0.000 1.088 25 F CB 0.822 39.712 39.000 -0.183 0.000 1.387 25 F HN 0.477 nan 8.300 nan 0.000 0.494 26 E N 0.122 120.316 120.200 -0.009 0.000 2.280 26 E HA 0.136 4.486 4.350 0.000 0.000 0.264 26 E C -0.784 175.812 176.600 -0.008 0.000 1.064 26 E CA -0.700 55.671 56.400 -0.049 0.000 0.900 26 E CB 0.896 30.589 29.700 -0.012 0.000 1.123 26 E HN 0.466 nan 8.360 nan 0.000 0.418 27 Q N 0.604 120.399 119.800 -0.007 0.000 2.330 27 Q HA -0.012 4.328 4.340 0.000 0.000 0.279 27 Q C -0.125 175.881 176.000 0.010 0.000 1.024 27 Q CA 0.864 56.672 55.803 0.008 0.000 0.900 27 Q CB 0.235 28.982 28.738 0.015 0.000 1.221 27 Q HN 0.719 nan 8.270 nan 0.000 0.396 28 S N 1.767 117.472 115.700 0.009 0.000 3.641 28 S HA -0.248 4.222 4.470 0.000 0.000 0.346 28 S C -0.000 174.600 174.600 0.001 0.000 1.074 28 S CA 1.676 59.879 58.200 0.004 0.000 1.026 28 S CB -1.590 61.613 63.200 0.005 0.000 0.908 28 S HN 0.915 nan 8.310 nan 0.000 0.479 29 E N -0.672 119.526 120.200 -0.004 0.000 2.568 29 E HA 0.309 4.659 4.350 0.000 0.000 0.220 29 E C 0.176 176.712 176.600 -0.106 0.000 0.869 29 E CA -0.304 56.092 56.400 -0.007 0.000 1.268 29 E CB 0.289 30.028 29.700 0.064 0.000 1.252 29 E HN 0.655 nan 8.360 nan 0.000 0.606 30 L N 4.380 125.516 121.223 -0.146 0.000 2.706 30 L HA -0.012 4.328 4.340 0.000 0.000 0.282 30 L C -2.148 174.550 176.870 -0.286 0.000 1.219 30 L CA -0.783 53.859 54.840 -0.330 0.000 0.935 30 L CB -0.493 41.472 42.059 -0.156 0.000 1.204 30 L HN -0.147 nan 8.230 nan 0.000 0.491 31 P HA 0.213 nan 4.420 nan 0.000 0.275 31 P C -0.219 177.018 177.300 -0.105 0.000 1.227 31 P CA -0.379 62.557 63.100 -0.273 0.000 0.781 31 P CB 1.029 32.518 31.700 -0.352 0.000 0.906 32 A N 2.842 125.682 122.820 0.032 0.000 2.251 32 A HA 0.270 4.590 4.320 0.000 0.000 0.277 32 A C 0.286 177.965 177.584 0.158 0.000 1.313 32 A CA -0.042 52.102 52.037 0.178 0.000 0.813 32 A CB -0.555 18.454 19.000 0.015 0.000 1.210 32 A HN 0.474 nan 8.150 nan 0.000 0.509 33 I N -0.956 119.680 120.570 0.110 0.000 2.662 33 I HA 0.275 4.445 4.170 0.000 0.000 0.291 33 I C 0.957 177.032 176.117 -0.070 0.000 1.046 33 I CA 0.580 61.897 61.300 0.028 0.000 1.361 33 I CB 0.595 38.600 38.000 0.007 0.000 1.429 33 I HN 0.614 nan 8.210 nan 0.000 0.558 34 L N 0.853 122.014 121.223 -0.104 0.000 4.800 34 L HA -0.277 4.063 4.340 0.000 0.000 0.400 34 L C 0.118 176.955 176.870 -0.056 0.000 0.857 34 L CA 0.084 54.804 54.840 -0.200 0.000 1.908 34 L CB -1.638 40.127 42.059 -0.490 0.000 1.598 34 L HN 0.703 nan 8.230 nan 0.000 0.593 35 N N 0.954 119.635 118.700 -0.031 0.000 2.381 35 N HA 0.476 5.216 4.740 0.000 0.000 0.241 35 N C 0.259 175.783 175.510 0.023 0.000 1.279 35 N CA 0.848 53.895 53.050 -0.005 0.000 0.896 35 N CB 0.500 38.967 38.487 -0.033 0.000 1.118 35 N HN 0.319 nan 8.380 nan 0.000 0.438 36 A N 1.144 123.984 122.820 0.034 0.000 2.305 36 A HA 0.673 4.993 4.320 0.000 0.000 0.322 36 A C -0.591 177.022 177.584 0.050 0.000 1.187 36 A CA -0.584 51.480 52.037 0.045 0.000 0.825 36 A CB 0.264 19.291 19.000 0.044 0.000 1.164 36 A HN 0.560 nan 8.150 nan 0.000 0.498 37 L N 1.633 122.891 121.223 0.058 0.000 2.354 37 L HA 0.610 4.950 4.340 0.000 0.000 0.269 37 L C -0.164 176.737 176.870 0.052 0.000 1.005 37 L CA -0.428 54.458 54.840 0.076 0.000 0.819 37 L CB 2.213 44.338 42.059 0.110 0.000 1.311 37 L HN 0.778 nan 8.230 nan 0.000 0.423 38 E N 2.377 122.604 120.200 0.045 0.000 2.293 38 E HA 0.668 5.018 4.350 0.000 0.000 0.270 38 E C -1.565 175.043 176.600 0.014 0.000 0.879 38 E CA -0.740 55.675 56.400 0.026 0.000 0.756 38 E CB 3.182 32.894 29.700 0.021 0.000 1.208 38 E HN 0.288 nan 8.360 nan 0.000 0.428 39 I N 0.992 121.565 120.570 0.006 0.000 2.785 39 I HA 0.318 4.488 4.170 0.000 0.000 0.302 39 I C -0.387 175.727 176.117 -0.004 0.000 1.069 39 I CA -0.830 60.468 61.300 -0.004 0.000 1.045 39 I CB 1.615 39.611 38.000 -0.008 0.000 1.236 39 I HN 0.222 nan 8.210 nan 0.000 0.429 40 K N 3.241 123.636 120.400 -0.008 0.000 2.285 40 K HA 0.504 4.824 4.320 0.000 0.000 0.286 40 K C -0.657 175.938 176.600 -0.007 0.000 1.072 40 K CA -0.213 56.070 56.287 -0.007 0.000 0.913 40 K CB 0.481 32.976 32.500 -0.008 0.000 1.067 40 K HN 0.874 nan 8.250 nan 0.000 0.479 41 T N 1.840 116.391 114.554 -0.006 0.000 2.888 41 T HA 0.325 4.675 4.350 0.000 0.000 0.284 41 T C -1.971 172.726 174.700 -0.006 0.000 1.017 41 T CA -2.108 59.988 62.100 -0.006 0.000 1.022 41 T CB 1.561 70.427 68.868 -0.005 0.000 1.013 41 T HN 0.309 nan 8.240 nan 0.000 0.465 42 P HA -0.172 nan 4.420 nan 0.000 0.216 42 P C 1.586 178.882 177.300 -0.006 0.000 1.150 42 P CA 1.201 64.297 63.100 -0.006 0.000 0.843 42 P CB 0.012 31.709 31.700 -0.006 0.000 0.787 43 Q N -1.829 117.968 119.800 -0.005 0.000 2.435 43 Q HA 0.192 4.532 4.340 0.000 0.000 0.207 43 Q C 1.225 177.222 176.000 -0.005 0.000 0.956 43 Q CA 1.296 57.096 55.803 -0.006 0.000 0.917 43 Q CB -0.068 28.667 28.738 -0.006 0.000 0.997 43 Q HN 0.237 nan 8.270 nan 0.000 0.497 44 G N 1.431 110.228 108.800 -0.004 0.000 2.033 44 G HA2 0.025 3.985 3.960 0.000 0.000 0.088 44 G HA3 0.025 3.985 3.960 0.000 0.000 0.088 44 G C -1.381 173.518 174.900 -0.002 0.000 0.790 44 G CA -0.174 44.924 45.100 -0.004 0.000 1.131 44 G HN 0.259 nan 8.290 nan 0.000 0.361 45 K N -0.510 119.889 120.400 -0.001 0.000 2.557 45 K HA 0.728 5.048 4.320 0.000 0.000 0.261 45 K C -1.971 174.630 176.600 0.002 0.000 0.932 45 K CA -0.872 55.415 56.287 0.000 0.000 0.829 45 K CB 2.513 35.014 32.500 0.002 0.000 1.358 45 K HN 0.697 nan 8.250 nan 0.000 0.430 46 L N 2.276 123.501 121.223 0.003 0.000 2.322 46 L HA 0.551 4.891 4.340 0.000 0.000 0.279 46 L C -1.317 175.559 176.870 0.010 0.000 1.036 46 L CA -0.477 54.366 54.840 0.005 0.000 0.807 46 L CB 2.000 44.061 42.059 0.003 0.000 1.226 46 L HN 0.600 nan 8.230 nan 0.000 0.433 47 V N 5.995 125.917 119.914 0.013 0.000 2.495 47 V HA 0.502 4.622 4.120 0.000 0.000 0.298 47 V C 0.067 176.176 176.094 0.024 0.000 1.031 47 V CA -0.579 61.733 62.300 0.020 0.000 0.871 47 V CB 1.471 33.306 31.823 0.020 0.000 0.988 47 V HN 0.653 nan 8.190 nan 0.000 0.432 48 L N 3.239 124.481 121.223 0.033 0.000 2.304 48 L HA 0.763 5.103 4.340 0.000 0.000 0.268 48 L C -0.280 176.617 176.870 0.044 0.000 1.010 48 L CA -0.599 54.264 54.840 0.037 0.000 0.813 48 L CB 2.161 44.246 42.059 0.043 0.000 1.315 48 L HN 0.719 nan 8.230 nan 0.000 0.445 49 E N 0.075 120.301 120.200 0.043 0.000 2.290 49 E HA 0.365 4.715 4.350 0.000 0.000 0.274 49 E C -1.560 175.058 176.600 0.031 0.000 0.889 49 E CA -0.697 55.731 56.400 0.046 0.000 0.760 49 E CB 2.260 32.000 29.700 0.066 0.000 1.206 49 E HN 0.266 nan 8.360 nan 0.000 0.419 50 V N 3.347 123.268 119.914 0.013 0.000 2.673 50 V HA 0.220 4.340 4.120 0.000 0.000 0.303 50 V C 0.878 176.973 176.094 0.002 0.000 1.046 50 V CA 1.086 63.380 62.300 -0.009 0.000 1.126 50 V CB 0.759 32.555 31.823 -0.045 0.000 0.934 50 V HN 0.889 nan 8.190 nan 0.000 0.487 51 A N 3.656 126.483 122.820 0.011 0.000 1.997 51 A HA 0.356 4.676 4.320 0.000 0.000 0.198 51 A C 0.562 178.170 177.584 0.041 0.000 1.449 51 A CA 0.465 52.513 52.037 0.019 0.000 0.908 51 A CB 0.402 19.412 19.000 0.017 0.000 0.984 51 A HN 0.940 nan 8.150 nan 0.000 0.487 52 Q N -0.585 119.250 119.800 0.060 0.000 2.403 52 Q HA 0.292 4.632 4.340 0.000 0.000 0.267 52 Q C -1.818 174.261 176.000 0.132 0.000 0.991 52 Q CA -0.669 55.200 55.803 0.110 0.000 0.906 52 Q CB 0.387 29.162 28.738 0.063 0.000 1.422 52 Q HN 0.482 nan 8.270 nan 0.000 0.400 53 H N 3.447 122.508 119.070 -0.016 0.000 3.157 53 H HA 0.133 4.689 4.556 0.000 0.000 0.260 53 H C 0.787 176.119 175.328 0.007 0.000 1.232 53 H CA -0.068 55.974 56.048 -0.009 0.000 1.488 53 H CB 0.810 30.558 29.762 -0.024 0.000 1.548 53 H HN 0.571 nan 8.280 nan 0.000 0.487 54 L N 2.672 123.949 121.223 0.089 0.000 2.187 54 L HA -0.090 4.250 4.340 0.000 0.000 0.213 54 L C 1.223 178.135 176.870 0.070 0.000 1.100 54 L CA 1.025 55.905 54.840 0.067 0.000 0.765 54 L CB -0.107 41.982 42.059 0.048 0.000 0.904 54 L HN 0.889 nan 8.230 nan 0.000 0.437 55 G N -0.598 108.254 108.800 0.088 0.000 2.617 55 G HA2 -0.114 3.846 3.960 0.000 0.000 0.686 55 G HA3 -0.114 3.846 3.960 0.000 0.000 0.686 55 G C -0.120 174.829 174.900 0.082 0.000 1.214 55 G CA -0.462 44.686 45.100 0.079 0.000 0.796 55 G HN 0.247 nan 8.290 nan 0.000 0.654 56 E N 0.389 120.638 120.200 0.082 0.000 2.340 56 E HA -0.254 4.096 4.350 0.000 0.000 0.240 56 E C 0.782 177.476 176.600 0.157 0.000 1.154 56 E CA 0.656 57.115 56.400 0.098 0.000 0.717 56 E CB -1.038 28.709 29.700 0.077 0.000 1.250 56 E HN 1.195 nan 8.360 nan 0.000 0.386 57 N N -1.759 117.017 118.700 0.127 0.000 2.753 57 N HA -0.140 4.600 4.740 0.000 0.000 0.251 57 N C -0.700 174.924 175.510 0.191 0.000 1.097 57 N CA 1.965 55.081 53.050 0.111 0.000 0.786 57 N CB -1.163 37.362 38.487 0.064 0.000 1.137 57 N HN 0.322 nan 8.380 nan 0.000 0.566 58 T N 0.013 114.684 114.554 0.194 0.000 2.829 58 T HA 0.674 5.024 4.350 0.000 0.000 0.280 58 T C 0.339 175.082 174.700 0.072 0.000 0.999 58 T CA -0.626 61.595 62.100 0.202 0.000 0.983 58 T CB 2.658 71.634 68.868 0.180 0.000 0.968 58 T HN 0.128 nan 8.240 nan 0.000 0.446 59 V N 1.143 121.090 119.914 0.056 0.000 2.914 59 V HA 0.767 4.887 4.120 0.000 0.000 0.314 59 V C -0.433 175.673 176.094 0.020 0.000 1.084 59 V CA -1.453 60.824 62.300 -0.039 0.000 0.963 59 V CB 1.927 33.626 31.823 -0.207 0.000 1.025 59 V HN 0.843 nan 8.190 nan 0.000 0.432 60 R N 1.845 122.349 120.500 0.008 0.000 2.346 60 R HA 0.754 5.094 4.340 0.000 0.000 0.311 60 R C -0.307 176.004 176.300 0.018 0.000 0.983 60 R CA 0.248 56.360 56.100 0.021 0.000 0.880 60 R CB 1.558 31.870 30.300 0.020 0.000 1.100 60 R HN 1.146 nan 8.270 nan 0.000 0.453 61 T N 1.742 116.311 114.554 0.025 0.000 2.893 61 T HA 0.517 4.867 4.350 0.000 0.000 0.291 61 T C 0.039 174.752 174.700 0.020 0.000 1.028 61 T CA -0.859 61.257 62.100 0.026 0.000 0.995 61 T CB 1.245 70.137 68.868 0.039 0.000 1.051 61 T HN 0.418 nan 8.240 nan 0.000 0.470 62 I N 1.986 122.568 120.570 0.020 0.000 2.377 62 I HA 0.585 4.755 4.170 0.000 0.000 0.293 62 I C 0.911 177.038 176.117 0.017 0.000 0.987 62 I CA -1.233 60.076 61.300 0.014 0.000 1.185 62 I CB 1.523 39.529 38.000 0.010 0.000 1.341 62 I HN 0.948 nan 8.210 nan 0.000 0.455 63 A N 6.577 129.404 122.820 0.011 0.000 2.346 63 A HA 0.434 4.754 4.320 0.000 0.000 0.252 63 A C 0.754 178.344 177.584 0.011 0.000 1.089 63 A CA -0.148 51.895 52.037 0.011 0.000 0.797 63 A CB 0.506 19.509 19.000 0.006 0.000 1.047 63 A HN 0.792 nan 8.150 nan 0.000 0.494 64 M N -0.206 119.402 119.600 0.013 0.000 2.379 64 M HA 0.254 4.734 4.480 0.000 0.000 0.265 64 M C -0.420 175.885 176.300 0.008 0.000 1.095 64 M CA 0.485 55.792 55.300 0.013 0.000 1.075 64 M CB -0.616 31.994 32.600 0.017 0.000 1.443 64 M HN 0.625 nan 8.290 nan 0.000 0.519 65 D N -0.633 119.771 120.400 0.006 0.000 2.652 65 D HA 0.452 5.092 4.640 0.000 0.000 0.285 65 D C -0.293 176.007 176.300 0.001 0.000 1.173 65 D CA -0.288 53.714 54.000 0.004 0.000 0.981 65 D CB 1.561 42.364 40.800 0.004 0.000 1.440 65 D HN 0.061 nan 8.370 nan 0.000 0.485 66 G N -0.304 108.496 108.800 -0.001 0.000 2.299 66 G HA2 0.238 4.198 3.960 0.000 0.000 0.256 66 G HA3 0.238 4.198 3.960 0.000 0.000 0.256 66 G C 0.907 175.806 174.900 -0.002 0.000 1.259 66 G CA 0.194 45.293 45.100 -0.003 0.000 0.943 66 G HN 0.383 nan 8.290 nan 0.000 0.479 67 T N -0.191 114.361 114.554 -0.003 0.000 3.219 67 T HA 0.116 4.466 4.350 0.000 0.000 0.249 67 T C 0.580 175.278 174.700 -0.004 0.000 1.099 67 T CA -0.112 61.986 62.100 -0.003 0.000 0.988 67 T CB -0.084 68.782 68.868 -0.002 0.000 0.999 67 T HN 0.597 nan 8.240 nan 0.000 0.550 68 E N 1.860 122.057 120.200 -0.005 0.000 2.059 68 E HA 0.410 4.760 4.350 0.000 0.000 0.262 68 E C 0.817 177.414 176.600 -0.005 0.000 1.230 68 E CA 0.144 56.541 56.400 -0.005 0.000 0.951 68 E CB -0.518 29.179 29.700 -0.005 0.000 1.038 68 E HN 0.585 nan 8.360 nan 0.000 0.425 69 G N 3.019 111.816 108.800 -0.006 0.000 2.337 69 G HA2 -0.158 3.802 3.960 0.000 0.000 0.134 69 G HA3 -0.158 3.802 3.960 0.000 0.000 0.134 69 G C -0.775 174.121 174.900 -0.007 0.000 1.052 69 G CA -0.772 44.325 45.100 -0.006 0.000 0.737 69 G HN 0.359 nan 8.290 nan 0.000 0.485 70 L N 1.161 122.380 121.223 -0.007 0.000 2.325 70 L HA 0.780 5.120 4.340 0.000 0.000 0.281 70 L C 0.342 177.206 176.870 -0.010 0.000 1.004 70 L CA -1.045 53.790 54.840 -0.008 0.000 0.823 70 L CB 1.965 44.020 42.059 -0.007 0.000 1.236 70 L HN 0.126 nan 8.230 nan 0.000 0.415 71 V N 4.963 124.870 119.914 -0.011 0.000 2.715 71 V HA 0.293 4.413 4.120 0.000 0.000 0.299 71 V C 0.728 176.813 176.094 -0.015 0.000 1.054 71 V CA -0.513 61.779 62.300 -0.013 0.000 1.077 71 V CB 0.804 32.619 31.823 -0.013 0.000 0.972 71 V HN 0.780 nan 8.190 nan 0.000 0.484 72 R N 3.068 123.559 120.500 -0.015 0.000 2.401 72 R HA 0.441 4.781 4.340 0.000 0.000 0.299 72 R C 0.750 177.038 176.300 -0.020 0.000 1.064 72 R CA 0.847 56.937 56.100 -0.017 0.000 1.000 72 R CB 0.260 30.550 30.300 -0.017 0.000 0.973 72 R HN 1.187 nan 8.270 nan 0.000 0.438 73 G N 3.271 112.056 108.800 -0.024 0.000 2.356 73 G HA2 -0.230 3.730 3.960 0.000 0.000 0.233 73 G HA3 -0.230 3.730 3.960 0.000 0.000 0.233 73 G C -0.499 174.381 174.900 -0.034 0.000 1.105 73 G CA 0.127 45.210 45.100 -0.028 0.000 0.861 73 G HN 0.652 nan 8.290 nan 0.000 0.493 74 E N 0.295 120.471 120.200 -0.039 0.000 2.214 74 E HA 0.620 4.970 4.350 0.000 0.000 0.274 74 E C 0.500 177.062 176.600 -0.063 0.000 0.977 74 E CA -0.914 55.461 56.400 -0.042 0.000 0.827 74 E CB 0.602 30.283 29.700 -0.032 0.000 1.130 74 E HN 0.234 nan 8.360 nan 0.000 0.394 75 K N 2.186 122.549 120.400 -0.060 0.000 2.363 75 K HA 0.184 4.504 4.320 0.000 0.000 0.289 75 K C -0.918 175.633 176.600 -0.081 0.000 1.063 75 K CA -0.210 56.029 56.287 -0.080 0.000 0.967 75 K CB 0.529 32.994 32.500 -0.059 0.000 0.987 75 K HN 0.245 nan 8.250 nan 0.000 0.473 76 V N 6.060 125.898 119.914 -0.127 0.000 2.350 76 V HA 0.234 4.354 4.120 0.000 0.000 0.276 76 V C -0.026 176.024 176.094 -0.074 0.000 1.028 76 V CA -0.941 61.302 62.300 -0.095 0.000 0.860 76 V CB 0.627 32.384 31.823 -0.109 0.000 0.990 76 V HN 0.550 nan 8.190 nan 0.000 0.453 77 L N 1.817 123.037 121.223 -0.006 0.000 2.307 77 L HA 0.794 5.134 4.340 0.000 0.000 0.282 77 L C -0.223 176.699 176.870 0.086 0.000 1.051 77 L CA -0.466 54.394 54.840 0.034 0.000 0.804 77 L CB 1.094 43.164 42.059 0.019 0.000 1.197 77 L HN 0.509 nan 8.230 nan 0.000 0.431 78 D N 1.237 121.717 120.400 0.133 0.000 2.255 78 D HA 0.233 4.873 4.640 0.000 0.000 0.249 78 D C 1.137 177.476 176.300 0.064 0.000 1.078 78 D CA 0.118 54.190 54.000 0.121 0.000 0.896 78 D CB 1.752 42.634 40.800 0.136 0.000 1.194 78 D HN 0.811 nan 8.370 nan 0.000 0.429 79 T N 0.344 114.926 114.554 0.046 0.000 3.051 79 T HA 0.393 4.743 4.350 0.000 0.000 0.255 79 T C 1.345 176.058 174.700 0.022 0.000 1.085 79 T CA 0.720 62.838 62.100 0.030 0.000 1.109 79 T CB 0.227 69.110 68.868 0.026 0.000 0.921 79 T HN 0.652 nan 8.240 nan 0.000 0.488 80 G N 0.503 109.314 108.800 0.019 0.000 2.475 80 G HA2 0.185 4.145 3.960 0.000 0.000 0.198 80 G HA3 0.185 4.145 3.960 0.000 0.000 0.198 80 G C 0.418 175.320 174.900 0.004 0.000 2.226 80 G CA -0.064 45.041 45.100 0.009 0.000 1.626 80 G HN 0.910 nan 8.290 nan 0.000 0.534 81 G N 1.112 109.919 108.800 0.011 0.000 2.990 81 G HA2 0.733 4.693 3.960 0.000 0.000 0.208 81 G HA3 0.733 4.693 3.960 0.000 0.000 0.208 81 G C -2.886 172.033 174.900 0.031 0.000 1.334 81 G CA -0.648 44.461 45.100 0.015 0.000 1.024 81 G HN 0.510 nan 8.290 nan 0.000 0.574 82 P HA 0.146 nan 4.420 nan 0.000 0.272 82 P C 0.250 177.599 177.300 0.083 0.000 1.223 82 P CA -0.371 62.796 63.100 0.111 0.000 0.784 82 P CB 0.782 32.611 31.700 0.215 0.000 0.923 83 I N 1.124 121.747 120.570 0.088 0.000 2.907 83 I HA -0.059 4.111 4.170 0.000 0.000 0.285 83 I C 0.220 176.346 176.117 0.016 0.000 1.189 83 I CA 0.763 62.089 61.300 0.043 0.000 1.376 83 I CB -0.281 37.743 38.000 0.040 0.000 1.420 83 I HN 0.190 nan 8.210 nan 0.000 0.544 84 S N 6.019 121.722 115.700 0.005 0.000 2.616 84 S HA 0.666 5.136 4.470 0.000 0.000 0.277 84 S C -0.428 174.154 174.600 -0.030 0.000 1.234 84 S CA -0.596 57.596 58.200 -0.014 0.000 1.028 84 S CB 1.367 64.559 63.200 -0.012 0.000 0.988 84 S HN 0.575 nan 8.310 nan 0.000 0.522 85 V N 1.890 121.774 119.914 -0.050 0.000 2.735 85 V HA 0.731 4.851 4.120 0.000 0.000 0.310 85 V C -2.769 173.270 176.094 -0.091 0.000 1.061 85 V CA -2.769 59.495 62.300 -0.060 0.000 0.913 85 V CB 1.481 33.267 31.823 -0.060 0.000 1.005 85 V HN 0.753 nan 8.190 nan 0.000 0.428 86 P HA 0.143 nan 4.420 nan 0.000 0.260 86 P C -0.169 177.016 177.300 -0.192 0.000 1.207 86 P CA 0.441 63.467 63.100 -0.123 0.000 0.780 86 P CB 0.782 32.432 31.700 -0.083 0.000 0.789 87 V N 1.353 121.081 119.914 -0.311 0.000 2.630 87 V HA 1.008 5.128 4.120 0.000 0.000 0.305 87 V C 0.381 176.024 176.094 -0.751 0.000 1.046 87 V CA -0.080 61.904 62.300 -0.526 0.000 0.934 87 V CB 1.256 32.704 31.823 -0.625 0.000 1.003 87 V HN 0.899 nan 8.190 nan 0.000 0.451 88 G N 3.303 111.608 108.800 -0.825 0.000 2.325 88 G HA2 0.030 3.990 3.960 0.000 0.000 0.285 88 G HA3 0.030 3.990 3.960 0.000 0.000 0.285 88 G C -0.041 174.749 174.900 -0.183 0.000 1.303 88 G CA -0.282 44.442 45.100 -0.627 0.000 0.970 88 G HN 0.700 nan 8.290 nan 0.000 0.490 89 R N 0.268 120.792 120.500 0.041 0.000 2.189 89 R HA 0.005 4.345 4.340 0.000 0.000 0.218 89 R C 1.840 178.219 176.300 0.131 0.000 1.074 89 R CA 1.317 57.535 56.100 0.196 0.000 0.991 89 R CB -0.108 30.313 30.300 0.202 0.000 0.883 89 R HN 0.630 nan 8.270 nan 0.000 0.457 90 E N 0.324 120.553 120.200 0.048 0.000 2.338 90 E HA -0.063 4.287 4.350 0.000 0.000 0.197 90 E C 1.250 177.878 176.600 0.047 0.000 1.007 90 E CA 0.958 57.380 56.400 0.037 0.000 0.849 90 E CB -0.184 29.514 29.700 -0.002 0.000 0.774 90 E HN 0.253 nan 8.360 nan 0.000 0.506 91 T N 1.073 115.658 114.554 0.052 0.000 3.113 91 T HA 0.099 4.449 4.350 0.000 0.000 0.256 91 T C 1.044 175.819 174.700 0.124 0.000 1.131 91 T CA 0.012 62.151 62.100 0.065 0.000 1.074 91 T CB 0.077 68.962 68.868 0.030 0.000 0.944 91 T HN 0.026 nan 8.240 nan 0.000 0.516 92 L N 1.413 122.726 121.223 0.150 0.000 2.416 92 L HA 0.413 4.753 4.340 0.000 0.000 0.272 92 L C 1.433 178.371 176.870 0.114 0.000 1.161 92 L CA 0.108 55.040 54.840 0.153 0.000 0.845 92 L CB 0.223 42.386 42.059 0.173 0.000 1.119 92 L HN 0.407 nan 8.230 nan 0.000 0.464 93 G N 2.178 111.043 108.800 0.108 0.000 2.221 93 G HA2 -0.222 3.738 3.960 0.000 0.000 0.265 93 G HA3 -0.222 3.738 3.960 0.000 0.000 0.265 93 G C 0.058 175.026 174.900 0.112 0.000 1.041 93 G CA -0.192 44.961 45.100 0.088 0.000 0.807 93 G HN 0.486 nan 8.290 nan 0.000 0.502 94 R N -0.970 119.608 120.500 0.130 0.000 2.808 94 R HA 0.622 4.962 4.340 0.000 0.000 0.272 94 R C -0.170 176.219 176.300 0.148 0.000 0.995 94 R CA -1.091 55.085 56.100 0.126 0.000 0.917 94 R CB 1.280 31.632 30.300 0.088 0.000 1.217 94 R HN 0.202 nan 8.270 nan 0.000 0.471 95 I N 3.355 123.997 120.570 0.120 0.000 2.337 95 I HA 0.315 4.485 4.170 0.000 0.000 0.285 95 I C -0.398 175.777 176.117 0.097 0.000 1.041 95 I CA -0.674 60.702 61.300 0.127 0.000 1.199 95 I CB 0.766 38.782 38.000 0.026 0.000 1.370 95 I HN 0.262 nan 8.210 nan 0.000 0.470 96 I N 6.511 127.152 120.570 0.118 0.000 2.377 96 I HA 0.269 4.439 4.170 0.000 0.000 0.293 96 I C 0.522 176.692 176.117 0.088 0.000 0.987 96 I CA -0.373 60.973 61.300 0.076 0.000 1.185 96 I CB 1.014 39.044 38.000 0.050 0.000 1.341 96 I HN 0.558 nan 8.210 nan 0.000 0.455 97 N N 5.478 124.216 118.700 0.063 0.000 2.385 97 N HA 0.078 4.818 4.740 0.000 0.000 0.291 97 N C 0.995 176.527 175.510 0.036 0.000 1.298 97 N CA -0.371 52.717 53.050 0.063 0.000 0.955 97 N CB -0.213 38.302 38.487 0.047 0.000 1.096 97 N HN 0.347 nan 8.380 nan 0.000 0.543 98 V N -0.559 119.371 119.914 0.027 0.000 2.453 98 V HA -0.066 4.054 4.120 0.000 0.000 0.247 98 V C 1.853 177.948 176.094 0.001 0.000 1.048 98 V CA 1.122 63.428 62.300 0.009 0.000 1.049 98 V CB -0.713 31.116 31.823 0.012 0.000 0.672 98 V HN 0.527 nan 8.190 nan 0.000 0.457 99 I N 1.123 121.697 120.570 0.007 0.000 2.676 99 I HA 0.156 4.326 4.170 0.000 0.000 0.259 99 I C 1.891 178.007 176.117 -0.003 0.000 1.194 99 I CA 1.489 62.792 61.300 0.004 0.000 1.473 99 I CB -1.612 36.392 38.000 0.007 0.000 1.096 99 I HN 0.592 nan 8.210 nan 0.000 0.443 100 G N 1.427 110.225 108.800 -0.002 0.000 2.135 100 G HA2 -0.186 3.774 3.960 0.000 0.000 0.183 100 G HA3 -0.186 3.774 3.960 0.000 0.000 0.183 100 G C -0.017 174.880 174.900 -0.005 0.000 1.004 100 G CA -0.352 44.743 45.100 -0.009 0.000 0.677 100 G HN 0.426 nan 8.290 nan 0.000 0.512 101 E N 0.285 120.487 120.200 0.003 0.000 2.222 101 E HA 0.519 4.869 4.350 0.000 0.000 0.267 101 E C -2.535 174.070 176.600 0.009 0.000 0.963 101 E CA -2.207 54.195 56.400 0.003 0.000 0.837 101 E CB 1.888 31.590 29.700 0.002 0.000 1.183 101 E HN 0.110 nan 8.360 nan 0.000 0.403 102 P HA 0.096 nan 4.420 nan 0.000 0.275 102 P C -0.025 177.273 177.300 -0.003 0.000 1.228 102 P CA 0.242 63.345 63.100 0.006 0.000 0.786 102 P CB 0.422 32.124 31.700 0.004 0.000 0.927 103 I N -1.019 119.543 120.570 -0.012 0.000 4.557 103 I HA 0.198 4.368 4.170 0.000 0.000 0.333 103 I C 0.502 176.572 176.117 -0.078 0.000 1.332 103 I CA -0.049 61.229 61.300 -0.037 0.000 1.240 103 I CB 0.216 38.198 38.000 -0.029 0.000 1.312 103 I HN 0.087 nan 8.210 nan 0.000 0.457 104 D N 1.677 122.031 120.400 -0.078 0.000 2.319 104 D HA -0.059 4.581 4.640 0.000 0.000 0.230 104 D C 0.200 176.462 176.300 -0.062 0.000 1.094 104 D CA 0.023 53.950 54.000 -0.121 0.000 0.856 104 D CB -0.349 40.385 40.800 -0.111 0.000 0.915 104 D HN 0.503 nan 8.370 nan 0.000 0.517 105 E N 0.136 120.312 120.200 -0.041 0.000 2.228 105 E HA -0.246 4.104 4.350 0.000 0.000 0.213 105 E C -0.296 176.300 176.600 -0.006 0.000 1.282 105 E CA 0.223 56.609 56.400 -0.023 0.000 0.707 105 E CB -1.069 28.613 29.700 -0.031 0.000 1.150 105 E HN 0.468 nan 8.360 nan 0.000 0.362 106 R N 0.301 120.804 120.500 0.005 0.000 2.865 106 R HA 0.333 4.673 4.340 0.000 0.000 0.370 106 R C 0.694 177.003 176.300 0.015 0.000 1.168 106 R CA 0.167 56.278 56.100 0.018 0.000 1.058 106 R CB 1.095 31.417 30.300 0.037 0.000 1.419 106 R HN 0.366 nan 8.270 nan 0.000 0.580 107 G N 2.024 110.829 108.800 0.008 0.000 2.725 107 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 107 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 107 G C -2.648 172.256 174.900 0.006 0.000 1.357 107 G CA -1.156 43.948 45.100 0.007 0.000 0.866 107 G HN 0.145 nan 8.290 nan 0.000 0.548 108 P HA 0.614 nan 4.420 nan 0.000 0.276 108 P C -0.002 177.301 177.300 0.004 0.000 1.261 108 P CA -0.646 62.455 63.100 0.002 0.000 0.800 108 P CB 0.517 32.217 31.700 -0.000 0.000 1.066 109 I N 1.243 121.812 120.570 -0.001 0.000 2.359 109 I HA 0.221 4.391 4.170 0.000 0.000 0.294 109 I C 0.981 177.093 176.117 -0.009 0.000 0.987 109 I CA -0.731 60.568 61.300 -0.002 0.000 1.225 109 I CB 1.155 39.150 38.000 -0.009 0.000 1.366 109 I HN 0.045 nan 8.210 nan 0.000 0.466 110 K N 4.630 125.027 120.400 -0.005 0.000 3.100 110 K HA 0.126 4.446 4.320 0.000 0.000 0.256 110 K C 0.438 177.026 176.600 -0.019 0.000 1.146 110 K CA -0.112 56.171 56.287 -0.007 0.000 1.233 110 K CB -0.378 32.124 32.500 0.003 0.000 1.226 110 K HN 0.740 nan 8.250 nan 0.000 0.442 111 S N -0.534 115.144 115.700 -0.037 0.000 2.589 111 S HA 0.175 4.645 4.470 0.000 0.000 0.265 111 S C 1.053 175.617 174.600 -0.061 0.000 1.342 111 S CA -0.149 58.009 58.200 -0.069 0.000 1.005 111 S CB 1.598 64.737 63.200 -0.102 0.000 0.909 111 S HN 0.227 nan 8.310 nan 0.000 0.555 112 K N 0.014 120.366 120.400 -0.079 0.000 2.214 112 K HA 0.367 4.687 4.320 0.000 0.000 0.210 112 K C 0.264 176.828 176.600 -0.060 0.000 1.036 112 K CA 0.262 56.518 56.287 -0.051 0.000 0.958 112 K CB -0.122 32.362 32.500 -0.028 0.000 0.973 112 K HN 0.504 nan 8.250 nan 0.000 0.466 113 L N 0.861 122.027 121.223 -0.095 0.000 2.331 113 L HA 0.420 4.760 4.340 0.000 0.000 0.268 113 L C -0.246 176.548 176.870 -0.126 0.000 1.015 113 L CA -0.903 53.888 54.840 -0.081 0.000 0.807 113 L CB 1.531 43.569 42.059 -0.036 0.000 1.293 113 L HN 0.032 nan 8.230 nan 0.000 0.451 114 R N 1.192 121.642 120.500 -0.084 0.000 2.483 114 R HA 0.375 4.715 4.340 0.000 0.000 0.303 114 R C -1.371 174.895 176.300 -0.057 0.000 0.987 114 R CA -0.764 55.284 56.100 -0.087 0.000 0.881 114 R CB 1.985 32.250 30.300 -0.059 0.000 1.177 114 R HN 0.462 nan 8.270 nan 0.000 0.451 115 K N 3.889 124.247 120.400 -0.070 0.000 2.265 115 K HA 0.353 4.673 4.320 0.000 0.000 0.267 115 K C -2.451 174.130 176.600 -0.031 0.000 0.994 115 K CA -2.015 54.254 56.287 -0.030 0.000 0.860 115 K CB 1.668 34.163 32.500 -0.008 0.000 1.099 115 K HN 0.160 nan 8.250 nan 0.000 0.448 116 P HA -0.077 nan 4.420 nan 0.000 0.269 116 P C 0.695 177.980 177.300 -0.024 0.000 1.217 116 P CA -0.202 62.899 63.100 0.003 0.000 0.783 116 P CB 0.380 32.107 31.700 0.045 0.000 0.898 117 I N -0.971 119.554 120.570 -0.075 0.000 3.793 117 I HA 0.071 4.241 4.170 0.000 0.000 0.315 117 I C 0.085 176.064 176.117 -0.231 0.000 1.275 117 I CA 0.845 62.048 61.300 -0.162 0.000 1.214 117 I CB -1.690 36.179 38.000 -0.217 0.000 1.018 117 I HN 0.284 nan 8.210 nan 0.000 0.439 118 H N 2.293 121.361 119.070 -0.003 0.000 2.540 118 H HA 0.638 5.194 4.556 0.000 0.000 0.264 118 H C 0.542 175.870 175.328 -0.000 0.000 1.427 118 H CA -0.058 55.992 56.048 0.002 0.000 1.103 118 H CB 0.247 30.013 29.762 0.008 0.000 1.572 118 H HN 0.425 nan 8.280 nan 0.000 0.511 119 A N 0.898 123.753 122.820 0.059 0.000 2.363 119 A HA 0.115 4.435 4.320 0.000 0.000 0.270 119 A C 0.030 177.636 177.584 0.038 0.000 1.121 119 A CA -0.764 51.297 52.037 0.039 0.000 0.800 119 A CB 0.338 19.344 19.000 0.011 0.000 1.052 119 A HN 0.415 nan 8.150 nan 0.000 0.493 120 D N 3.385 123.807 120.400 0.036 0.000 2.414 120 D HA 0.256 4.896 4.640 0.000 0.000 0.242 120 D C -1.889 174.424 176.300 0.023 0.000 1.129 120 D CA -0.177 53.843 54.000 0.032 0.000 0.885 120 D CB 0.537 41.355 40.800 0.029 0.000 1.198 120 D HN 0.396 nan 8.370 nan 0.000 0.437 121 P HA 0.216 nan 4.420 nan 0.000 0.274 121 P C -2.569 174.745 177.300 0.023 0.000 1.237 121 P CA -1.106 62.007 63.100 0.021 0.000 0.793 121 P CB -0.423 31.295 31.700 0.030 0.000 0.977 122 P HA 0.081 nan 4.420 nan 0.000 0.268 122 P C 0.487 177.807 177.300 0.035 0.000 1.205 122 P CA 0.190 63.300 63.100 0.016 0.000 0.771 122 P CB 0.287 31.988 31.700 0.002 0.000 0.858 123 S N 1.415 117.140 115.700 0.041 0.000 2.633 123 S HA 0.131 4.601 4.470 0.000 0.000 0.257 123 S C 0.931 175.593 174.600 0.105 0.000 1.265 123 S CA -0.442 57.806 58.200 0.080 0.000 0.980 123 S CB -0.177 63.070 63.200 0.078 0.000 1.017 123 S HN 0.417 nan 8.310 nan 0.000 0.577 124 F N 1.219 121.173 119.950 0.008 0.000 2.293 124 F HA 0.118 4.645 4.527 0.000 0.000 0.300 124 F C 2.078 177.882 175.800 0.006 0.000 1.086 124 F CA 1.447 59.452 58.000 0.007 0.000 1.375 124 F CB -0.679 38.325 39.000 0.007 0.000 1.045 124 F HN 0.571 nan 8.300 nan 0.000 0.516 125 A N 0.045 122.888 122.820 0.039 0.000 1.929 125 A HA -0.122 4.198 4.320 0.000 0.000 0.216 125 A C 2.047 179.572 177.584 -0.099 0.000 1.176 125 A CA 1.470 53.485 52.037 -0.037 0.000 0.628 125 A CB -0.688 18.338 19.000 0.043 0.000 0.816 125 A HN 0.507 nan 8.150 nan 0.000 0.444 126 E N 0.395 120.556 120.200 -0.066 0.000 2.418 126 E HA -0.072 4.278 4.350 0.000 0.000 0.197 126 E C -0.039 176.504 176.600 -0.094 0.000 1.026 126 E CA 0.060 56.424 56.400 -0.061 0.000 0.862 126 E CB -0.016 29.665 29.700 -0.031 0.000 0.799 126 E HN 0.538 nan 8.360 nan 0.000 0.518 127 Q N 1.382 121.086 119.800 -0.160 0.000 2.262 127 Q HA 0.074 4.414 4.340 0.000 0.000 0.272 127 Q C -0.062 175.839 176.000 -0.166 0.000 1.076 127 Q CA 0.290 55.987 55.803 -0.177 0.000 0.905 127 Q CB 1.364 29.934 28.738 -0.281 0.000 1.182 127 Q HN -0.015 nan 8.270 nan 0.000 0.390 131 A N 3.340 126.161 122.820 0.002 0.000 2.555 131 A HA 0.848 5.168 4.320 0.000 0.000 0.297 131 A C -0.825 176.764 177.584 0.009 0.000 1.060 131 A CA -0.376 51.666 52.037 0.009 0.000 0.710 131 A CB 1.625 20.632 19.000 0.012 0.000 1.282 131 A HN 0.846 nan 8.150 nan 0.000 0.399 135 E N 1.276 121.453 120.200 -0.038 0.000 2.001 135 E HA 0.311 4.661 4.350 0.000 0.000 0.279 135 E C 0.238 176.798 176.600 -0.068 0.000 1.045 135 E CA 0.549 56.928 56.400 -0.034 0.000 0.833 135 E CB 0.844 30.529 29.700 -0.025 0.000 1.077 135 E HN 0.785 nan 8.360 nan 0.000 0.397 136 T N 1.063 115.570 114.554 -0.077 0.000 2.953 136 T HA 0.286 4.636 4.350 0.000 0.000 0.247 136 T C 1.395 176.055 174.700 -0.066 0.000 1.029 136 T CA 0.825 62.847 62.100 -0.131 0.000 1.144 136 T CB 0.280 69.043 68.868 -0.176 0.000 0.870 136 T HN 0.614 nan 8.240 nan 0.000 0.446 137 G N 1.676 110.473 108.800 -0.005 0.000 2.697 137 G HA2 -0.093 3.867 3.960 0.000 0.000 0.200 137 G HA3 -0.093 3.867 3.960 0.000 0.000 0.200 137 G C 0.078 175.030 174.900 0.086 0.000 1.106 137 G CA -0.277 44.844 45.100 0.035 0.000 0.748 137 G HN 0.649 nan 8.290 nan 0.000 0.503 138 I N 2.132 122.772 120.570 0.117 0.000 2.752 138 I HA 0.139 4.309 4.170 0.000 0.000 0.287 138 I C 1.687 177.872 176.117 0.114 0.000 1.188 138 I CA 0.288 61.701 61.300 0.189 0.000 1.427 138 I CB 0.956 39.106 38.000 0.250 0.000 1.365 138 I HN 0.197 nan 8.210 nan 0.000 0.585 139 K N 3.682 124.126 120.400 0.074 0.000 2.044 139 K HA -0.057 4.263 4.320 0.000 0.000 0.204 139 K C 1.649 178.241 176.600 -0.014 0.000 1.049 139 K CA 0.768 57.069 56.287 0.022 0.000 0.945 139 K CB -0.058 32.438 32.500 -0.006 0.000 0.724 139 K HN 0.547 nan 8.250 nan 0.000 0.440 140 V N 1.148 121.075 119.914 0.022 0.000 3.305 140 V HA -0.090 4.030 4.120 0.000 0.000 0.269 140 V C 1.334 177.465 176.094 0.062 0.000 1.157 140 V CA 1.044 63.351 62.300 0.011 0.000 1.157 140 V CB 0.113 31.965 31.823 0.048 0.000 0.772 140 V HN 0.086 nan 8.190 nan 0.000 0.498 141 V N -1.053 118.937 119.914 0.127 0.000 3.151 141 V HA 0.117 4.237 4.120 0.000 0.000 0.241 141 V C 2.081 178.295 176.094 0.199 0.000 1.173 141 V CA 1.113 63.530 62.300 0.195 0.000 1.154 141 V CB 0.250 32.263 31.823 0.317 0.000 0.898 141 V HN 0.495 nan 8.190 nan 0.000 0.473 142 D N 0.281 120.777 120.400 0.159 0.000 2.194 142 D HA -0.074 4.566 4.640 0.000 0.000 0.204 142 D C 1.880 178.266 176.300 0.143 0.000 0.964 142 D CA 0.893 54.989 54.000 0.160 0.000 0.846 142 D CB 0.266 41.131 40.800 0.109 0.000 0.962 142 D HN 0.272 nan 8.370 nan 0.000 0.490 143 L N 0.179 121.448 121.223 0.076 0.000 1.982 143 L HA 0.004 4.344 4.340 0.000 0.000 0.206 143 L C 2.300 179.180 176.870 0.016 0.000 1.078 143 L CA 1.467 56.327 54.840 0.034 0.000 0.749 143 L CB -0.747 41.186 42.059 -0.210 0.000 0.894 143 L HN 0.031 nan 8.230 nan 0.000 0.436 144 L N -0.227 120.963 121.223 -0.056 0.000 2.083 144 L HA -0.047 4.293 4.340 0.000 0.000 0.209 144 L C 0.901 177.763 176.870 -0.013 0.000 1.083 144 L CA 0.911 55.710 54.840 -0.069 0.000 0.752 144 L CB -0.584 41.429 42.059 -0.077 0.000 0.899 144 L HN 0.406 nan 8.230 nan 0.000 0.433 145 A N -0.357 122.479 122.820 0.028 0.000 2.646 145 A HA 0.546 4.866 4.320 0.000 0.000 0.312 145 A C -2.553 175.064 177.584 0.055 0.000 1.245 145 A CA -1.231 50.811 52.037 0.009 0.000 0.755 145 A CB 0.192 19.163 19.000 -0.047 0.000 1.132 145 A HN -0.142 nan 8.150 nan 0.000 0.458 146 P HA 0.181 nan 4.420 nan 0.000 0.271 146 P C -0.745 176.630 177.300 0.125 0.000 1.220 146 P CA 0.336 63.520 63.100 0.140 0.000 0.768 146 P CB 0.097 31.851 31.700 0.090 0.000 0.848 147 Y N 1.523 121.840 120.300 0.029 0.000 2.511 147 Y HA 0.268 4.818 4.550 0.000 0.000 0.332 147 Y C 1.248 177.156 175.900 0.014 0.000 1.177 147 Y CA -0.056 58.059 58.100 0.024 0.000 1.422 147 Y CB 0.168 38.641 38.460 0.022 0.000 1.271 147 Y HN 0.350 nan 8.280 nan 0.000 0.550 148 A N 5.736 128.615 122.820 0.099 0.000 2.527 148 A HA 0.313 4.633 4.320 0.000 0.000 0.313 148 A C 0.439 178.064 177.584 0.069 0.000 1.410 148 A CA -0.708 51.365 52.037 0.061 0.000 1.060 148 A CB -0.317 18.696 19.000 0.022 0.000 1.137 148 A HN 0.831 nan 8.150 nan 0.000 0.542 149 R N 2.079 122.619 120.500 0.067 0.000 2.489 149 R HA 0.345 4.685 4.340 0.000 0.000 0.287 149 R C 1.300 177.621 176.300 0.034 0.000 1.053 149 R CA 1.475 57.608 56.100 0.054 0.000 1.036 149 R CB 0.125 30.448 30.300 0.037 0.000 0.966 149 R HN 1.453 nan 8.270 nan 0.000 0.432 150 G N 2.298 111.118 108.800 0.033 0.000 2.179 150 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 150 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 150 G C 0.336 175.242 174.900 0.010 0.000 0.977 150 G CA 0.098 45.210 45.100 0.021 0.000 0.641 150 G HN 0.911 nan 8.290 nan 0.000 0.533 151 G N -0.566 108.240 108.800 0.011 0.000 2.882 151 G HA2 0.640 4.600 3.960 0.000 0.000 0.164 151 G HA3 0.640 4.600 3.960 0.000 0.000 0.164 151 G C -0.274 174.621 174.900 -0.009 0.000 1.429 151 G CA -0.193 44.909 45.100 0.005 0.000 1.059 151 G HN 0.504 nan 8.290 nan 0.000 0.581 152 K N 0.466 120.860 120.400 -0.010 0.000 2.690 152 K HA 0.369 4.689 4.320 0.000 0.000 0.243 152 K C -1.015 175.563 176.600 -0.036 0.000 0.982 152 K CA -0.430 55.841 56.287 -0.027 0.000 0.955 152 K CB 1.859 34.355 32.500 -0.007 0.000 1.185 152 K HN 0.164 nan 8.250 nan 0.000 0.467 153 I N 0.812 121.351 120.570 -0.052 0.000 2.793 153 I HA 0.691 4.861 4.170 0.000 0.000 0.313 153 I C 0.599 176.664 176.117 -0.088 0.000 0.998 153 I CA -0.926 60.333 61.300 -0.068 0.000 1.140 153 I CB 1.561 39.551 38.000 -0.016 0.000 1.327 153 I HN 0.677 nan 8.210 nan 0.000 0.491 154 G N 3.661 112.401 108.800 -0.101 0.000 2.728 154 G HA2 0.562 4.522 3.960 0.000 0.000 0.294 154 G HA3 0.562 4.522 3.960 0.000 0.000 0.294 154 G C -1.223 173.568 174.900 -0.180 0.000 1.398 154 G CA -0.624 44.362 45.100 -0.189 0.000 1.183 154 G HN 0.652 nan 8.290 nan 0.000 0.578 155 L N -0.026 121.080 121.223 -0.195 0.000 2.360 155 L HA 0.977 5.317 4.340 0.000 0.000 0.271 155 L C -0.936 175.706 176.870 -0.381 0.000 1.057 155 L CA -0.955 53.822 54.840 -0.105 0.000 0.803 155 L CB 1.131 43.225 42.059 0.059 0.000 1.207 155 L HN 0.315 nan 8.230 nan 0.000 0.445 163 K N -0.051 120.386 120.400 0.062 0.000 2.551 163 K HA 0.057 4.377 4.320 0.000 0.000 0.192 163 K C 1.860 178.532 176.600 0.120 0.000 1.027 163 K CA 0.816 57.152 56.287 0.083 0.000 1.059 163 K CB 0.281 32.825 32.500 0.072 0.000 0.831 163 K HN 0.307 nan 8.250 nan 0.000 0.508 164 T N -0.209 114.390 114.554 0.076 0.000 3.014 164 T HA -0.035 4.315 4.350 0.000 0.000 0.263 164 T C 1.873 176.590 174.700 0.028 0.000 1.078 164 T CA 0.482 62.626 62.100 0.073 0.000 1.135 164 T CB 0.124 69.033 68.868 0.069 0.000 0.895 164 T HN -0.047 nan 8.240 nan 0.000 0.480 165 V N 0.741 120.630 119.914 -0.042 0.000 2.548 165 V HA -0.026 4.094 4.120 0.000 0.000 0.249 165 V C 1.914 178.015 176.094 0.012 0.000 1.055 165 V CA 1.210 63.467 62.300 -0.073 0.000 1.065 165 V CB -0.700 31.030 31.823 -0.155 0.000 0.681 165 V HN 0.365 nan 8.190 nan 0.000 0.462 166 F N 1.220 121.126 119.950 -0.075 0.000 2.118 166 F HA -0.054 4.473 4.527 0.000 0.000 0.293 166 F C 2.220 177.965 175.800 -0.092 0.000 1.102 166 F CA 1.847 59.782 58.000 -0.109 0.000 1.247 166 F CB -0.138 38.835 39.000 -0.044 0.000 1.017 166 F HN 0.163 nan 8.300 nan 0.000 0.475 167 I N -1.180 119.488 120.570 0.163 0.000 2.226 167 I HA -0.282 3.888 4.170 0.000 0.000 0.245 167 I C 1.780 177.891 176.117 -0.010 0.000 1.100 167 I CA 1.607 62.979 61.300 0.120 0.000 1.374 167 I CB -1.153 36.965 38.000 0.197 0.000 1.057 167 I HN 0.201 nan 8.210 nan 0.000 0.413 168 Q N 0.686 120.467 119.800 -0.032 0.000 2.488 168 Q HA -0.171 4.169 4.340 0.000 0.000 0.211 168 Q C 1.809 177.736 176.000 -0.121 0.000 0.967 168 Q CA 1.108 56.867 55.803 -0.072 0.000 0.926 168 Q CB -0.037 28.681 28.738 -0.033 0.000 0.992 168 Q HN 0.582 nan 8.270 nan 0.000 0.506 169 E N 0.524 120.599 120.200 -0.208 0.000 2.318 169 E HA -0.017 4.333 4.350 0.000 0.000 0.193 169 E C 1.132 177.561 176.600 -0.285 0.000 0.998 169 E CA 0.411 56.632 56.400 -0.297 0.000 0.859 169 E CB 0.195 29.548 29.700 -0.578 0.000 0.812 169 E HN 0.286 nan 8.360 nan 0.000 0.492 170 L N 0.425 121.501 121.223 -0.244 0.000 2.591 170 L HA 0.118 4.458 4.340 0.000 0.000 0.228 170 L C 1.168 178.000 176.870 -0.063 0.000 1.133 170 L CA -0.180 54.566 54.840 -0.157 0.000 0.880 170 L CB 0.041 42.053 42.059 -0.079 0.000 1.033 170 L HN 0.217 nan 8.230 nan 0.000 0.450 171 I N -0.547 119.961 120.570 -0.104 0.000 2.729 171 I HA -0.067 4.103 4.170 0.000 0.000 0.256 171 I C 2.034 178.103 176.117 -0.081 0.000 1.115 171 I CA 0.883 62.115 61.300 -0.112 0.000 1.446 171 I CB -0.916 36.977 38.000 -0.178 0.000 1.176 171 I HN 0.230 nan 8.210 nan 0.000 0.446 172 N N 1.725 120.373 118.700 -0.087 0.000 2.443 172 N HA -0.143 4.597 4.740 0.000 0.000 0.184 172 N C 1.269 176.747 175.510 -0.054 0.000 1.037 172 N CA 1.177 54.188 53.050 -0.066 0.000 0.896 172 N CB 0.080 38.530 38.487 -0.061 0.000 0.959 172 N HN 0.255 nan 8.380 nan 0.000 0.442 173 N N -0.818 117.844 118.700 -0.064 0.000 2.482 173 N HA 0.112 4.852 4.740 0.000 0.000 0.179 173 N C 0.913 176.399 175.510 -0.039 0.000 1.039 173 N CA 0.415 53.431 53.050 -0.056 0.000 0.884 173 N CB 0.376 38.813 38.487 -0.084 0.000 1.113 173 N HN 0.188 nan 8.380 nan 0.000 0.440 174 I N 0.777 121.332 120.570 -0.025 0.000 2.900 174 I HA 0.217 4.387 4.170 0.000 0.000 0.251 174 I C 2.211 178.376 176.117 0.079 0.000 1.102 174 I CA 0.411 61.723 61.300 0.020 0.000 1.457 174 I CB -1.502 36.512 38.000 0.023 0.000 1.285 174 I HN -0.093 nan 8.210 nan 0.000 0.459 175 A N 1.385 124.248 122.820 0.073 0.000 1.948 175 A HA -0.240 4.080 4.320 0.000 0.000 0.220 175 A C 2.321 179.933 177.584 0.045 0.000 1.177 175 A CA 1.910 53.985 52.037 0.064 0.000 0.636 175 A CB -0.551 18.450 19.000 0.002 0.000 0.815 175 A HN 0.381 nan 8.150 nan 0.000 0.449 176 K N -0.878 119.531 120.400 0.015 0.000 2.076 176 K HA 0.092 4.412 4.320 0.000 0.000 0.204 176 K C 2.020 178.626 176.600 0.011 0.000 1.051 176 K CA 0.894 57.180 56.287 -0.001 0.000 0.949 176 K CB -0.210 32.278 32.500 -0.021 0.000 0.726 176 K HN 0.409 nan 8.250 nan 0.000 0.443 177 A N 1.148 123.978 122.820 0.017 0.000 2.239 177 A HA -0.087 4.233 4.320 0.000 0.000 0.209 177 A C 0.387 177.978 177.584 0.012 0.000 1.171 177 A CA 0.366 52.404 52.037 0.002 0.000 0.768 177 A CB -0.500 18.493 19.000 -0.011 0.000 0.790 177 A HN 0.239 nan 8.150 nan 0.000 0.478 178 H N 0.195 119.239 119.070 -0.044 0.000 2.604 178 H HA 0.373 4.929 4.556 0.000 0.000 0.306 178 H C 0.493 175.772 175.328 -0.082 0.000 1.075 178 H CA 0.259 56.279 56.048 -0.048 0.000 1.357 178 H CB 1.139 30.888 29.762 -0.022 0.000 1.426 178 H HN 0.081 nan 8.280 nan 0.000 0.470 179 G N 3.487 112.153 108.800 -0.224 0.000 3.458 179 G HA2 0.432 4.392 3.960 0.000 0.000 0.256 179 G HA3 0.432 4.392 3.960 0.000 0.000 0.256 179 G C 0.283 175.140 174.900 -0.071 0.000 0.938 179 G CA 0.337 45.354 45.100 -0.137 0.000 1.890 179 G HN 0.806 nan 8.290 nan 0.000 0.639 180 G N -0.325 108.578 108.800 0.170 0.000 2.441 180 G HA2 0.468 4.428 3.960 0.000 0.000 0.294 180 G HA3 0.468 4.428 3.960 0.000 0.000 0.294 180 G C -1.030 173.738 174.900 -0.220 0.000 1.393 180 G CA -1.074 44.048 45.100 0.036 0.000 0.796 180 G HN 0.083 nan 8.290 nan 0.000 0.494 181 F N 0.648 120.505 119.950 -0.155 0.000 2.380 181 F HA 0.652 5.179 4.527 0.000 0.000 0.325 181 F C 0.988 176.645 175.800 -0.239 0.000 1.136 181 F CA -0.009 57.805 58.000 -0.310 0.000 1.171 181 F CB 1.806 40.354 39.000 -0.753 0.000 1.230 181 F HN 0.257 nan 8.300 nan 0.000 0.554 182 S N 0.588 116.325 115.700 0.062 0.000 2.571 182 S HA 0.657 5.127 4.470 0.000 0.000 0.284 182 S C -1.253 173.467 174.600 0.200 0.000 1.128 182 S CA -0.764 57.508 58.200 0.121 0.000 0.970 182 S CB 1.934 65.207 63.200 0.122 0.000 1.039 182 S HN 0.303 nan 8.310 nan 0.000 0.485 183 V N 3.649 123.719 119.914 0.260 0.000 2.409 183 V HA 0.429 4.549 4.120 0.000 0.000 0.290 183 V C -1.209 175.050 176.094 0.275 0.000 1.017 183 V CA -0.582 61.863 62.300 0.243 0.000 0.841 183 V CB 1.006 32.949 31.823 0.199 0.000 1.003 183 V HN 0.869 nan 8.190 nan 0.000 0.426 184 F N 4.146 124.153 119.950 0.096 0.000 2.371 184 F HA 0.550 5.077 4.527 0.000 0.000 0.363 184 F C 0.658 176.394 175.800 -0.107 0.000 1.122 184 F CA 0.025 58.039 58.000 0.023 0.000 1.129 184 F CB 1.054 40.010 39.000 -0.073 0.000 1.173 184 F HN 0.456 nan 8.300 nan 0.000 0.489 185 T N 4.748 119.126 114.554 -0.293 0.000 2.767 185 T HA 0.443 4.793 4.350 0.000 0.000 0.288 185 T C 0.388 174.815 174.700 -0.455 0.000 0.963 185 T CA -0.506 61.418 62.100 -0.293 0.000 1.019 185 T CB 1.163 69.901 68.868 -0.217 0.000 0.923 185 T HN 0.796 nan 8.240 nan 0.000 0.468 186 G N 2.470 110.949 108.800 -0.536 0.000 3.161 186 G HA2 0.475 4.435 3.960 0.000 0.000 0.328 186 G HA3 0.475 4.435 3.960 0.000 0.000 0.328 186 G C -0.221 174.570 174.900 -0.182 0.000 1.037 186 G CA -0.425 44.392 45.100 -0.473 0.000 1.416 186 G HN 0.663 nan 8.290 nan 0.000 0.486 187 V N 2.120 121.962 119.914 -0.120 0.000 2.389 187 V HA 0.482 4.602 4.120 0.000 0.000 0.264 187 V C 1.414 177.507 176.094 -0.002 0.000 1.049 187 V CA 0.523 62.797 62.300 -0.043 0.000 0.932 187 V CB 0.658 32.460 31.823 -0.035 0.000 1.011 187 V HN 1.082 nan 8.190 nan 0.000 0.475 188 G N 3.539 112.348 108.800 0.015 0.000 2.356 188 G HA2 -0.208 3.752 3.960 0.000 0.000 0.296 188 G HA3 -0.208 3.752 3.960 0.000 0.000 0.296 188 G C 0.168 175.086 174.900 0.030 0.000 1.022 188 G CA 0.217 45.323 45.100 0.010 0.000 0.961 188 G HN 0.639 nan 8.290 nan 0.000 0.510 189 E N -0.587 119.661 120.200 0.080 0.000 2.280 189 E HA 0.330 4.680 4.350 0.000 0.000 0.261 189 E C 0.949 177.619 176.600 0.116 0.000 1.088 189 E CA -0.835 55.633 56.400 0.114 0.000 0.915 189 E CB 0.611 30.428 29.700 0.196 0.000 1.141 189 E HN 0.413 nan 8.360 nan 0.000 0.433 190 R N 0.686 121.251 120.500 0.108 0.000 2.351 190 R HA 0.072 4.412 4.340 0.000 0.000 0.318 190 R C 1.227 177.586 176.300 0.098 0.000 1.055 190 R CA 0.038 56.189 56.100 0.085 0.000 0.968 190 R CB 0.128 30.473 30.300 0.075 0.000 0.974 190 R HN 0.472 nan 8.270 nan 0.000 0.439 191 T N 3.240 117.835 114.554 0.068 0.000 2.685 191 T HA -0.262 4.088 4.350 0.000 0.000 0.268 191 T C 1.800 176.499 174.700 -0.003 0.000 1.034 191 T CA 2.015 64.134 62.100 0.033 0.000 1.149 191 T CB -0.139 68.732 68.868 0.005 0.000 0.860 191 T HN 0.657 nan 8.240 nan 0.000 0.449 192 R N 1.570 122.079 120.500 0.015 0.000 2.115 192 R HA -0.001 4.339 4.340 0.000 0.000 0.230 192 R C 2.022 178.336 176.300 0.024 0.000 1.111 192 R CA 1.600 57.705 56.100 0.009 0.000 0.976 192 R CB -0.376 29.939 30.300 0.025 0.000 0.870 192 R HN 0.393 nan 8.270 nan 0.000 0.445 193 E N 0.455 120.692 120.200 0.060 0.000 2.208 193 E HA -0.050 4.300 4.350 0.000 0.000 0.193 193 E C 2.035 178.680 176.600 0.074 0.000 0.988 193 E CA 0.862 57.314 56.400 0.087 0.000 0.828 193 E CB -0.012 29.762 29.700 0.125 0.000 0.763 193 E HN 0.667 nan 8.360 nan 0.000 0.478 194 G N 1.381 110.214 108.800 0.056 0.000 2.408 194 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 194 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 194 G C 1.462 176.229 174.900 -0.222 0.000 1.150 194 G CA 0.769 45.816 45.100 -0.089 0.000 0.776 194 G HN 0.179 nan 8.290 nan 0.000 0.542 195 N N 0.894 119.500 118.700 -0.156 0.000 2.309 195 N HA -0.068 4.672 4.740 0.000 0.000 0.182 195 N C 1.455 176.956 175.510 -0.015 0.000 1.018 195 N CA 1.388 54.371 53.050 -0.112 0.000 0.876 195 N CB -0.095 38.337 38.487 -0.091 0.000 0.972 195 N HN 0.153 nan 8.380 nan 0.000 0.434 196 D N -0.276 120.122 120.400 -0.003 0.000 2.194 196 D HA -0.073 4.567 4.640 0.000 0.000 0.204 196 D C 1.763 178.067 176.300 0.007 0.000 0.964 196 D CA 0.335 54.347 54.000 0.020 0.000 0.846 196 D CB -0.218 40.611 40.800 0.049 0.000 0.962 196 D HN 0.241 nan 8.370 nan 0.000 0.490 197 L N -0.083 121.130 121.223 -0.016 0.000 2.156 197 L HA -0.123 4.217 4.340 0.000 0.000 0.208 197 L C 2.135 178.978 176.870 -0.045 0.000 1.095 197 L CA 1.163 55.960 54.840 -0.072 0.000 0.770 197 L CB -0.458 41.509 42.059 -0.153 0.000 0.914 197 L HN -0.032 nan 8.230 nan 0.000 0.439 198 Y N 0.287 120.499 120.300 -0.146 0.000 2.128 198 Y HA -0.284 4.266 4.550 0.000 0.000 0.284 198 Y C 2.898 178.743 175.900 -0.092 0.000 1.154 198 Y CA 2.213 60.236 58.100 -0.128 0.000 1.149 198 Y CB -0.181 38.189 38.460 -0.151 0.000 0.976 198 Y HN 0.157 nan 8.280 nan 0.000 0.505 199 R N -0.010 120.473 120.500 -0.029 0.000 2.090 199 R HA -0.119 4.221 4.340 0.000 0.000 0.228 199 R C 1.985 178.220 176.300 -0.108 0.000 1.110 199 R CA 1.363 57.409 56.100 -0.089 0.000 0.973 199 R CB -0.079 30.210 30.300 -0.019 0.000 0.869 199 R HN 0.288 nan 8.270 nan 0.000 0.440 200 E N 0.701 120.851 120.200 -0.082 0.000 2.058 200 E HA -0.223 4.127 4.350 0.000 0.000 0.194 200 E C 2.021 178.557 176.600 -0.106 0.000 0.997 200 E CA 1.614 57.968 56.400 -0.078 0.000 0.801 200 E CB -0.231 29.434 29.700 -0.059 0.000 0.746 200 E HN 0.461 nan 8.360 nan 0.000 0.450 201 M N 0.344 119.861 119.600 -0.139 0.000 2.200 201 M HA -0.095 4.385 4.480 0.000 0.000 0.265 201 M C 2.006 178.213 176.300 -0.156 0.000 1.066 201 M CA 1.169 56.382 55.300 -0.144 0.000 1.127 201 M CB -0.191 32.316 32.600 -0.154 0.000 1.379 201 M HN -0.091 nan 8.290 nan 0.000 0.420 202 K N 0.189 120.458 120.400 -0.218 0.000 2.515 202 K HA -0.107 4.213 4.320 0.000 0.000 0.196 202 K C 1.174 177.688 176.600 -0.143 0.000 1.038 202 K CA 0.771 56.925 56.287 -0.222 0.000 0.967 202 K CB 0.049 32.341 32.500 -0.348 0.000 0.780 202 K HN 0.485 nan 8.250 nan 0.000 0.483 203 E N -1.099 119.031 120.200 -0.116 0.000 2.391 203 E HA -0.037 4.313 4.350 0.000 0.000 0.206 203 E C 1.721 178.282 176.600 -0.066 0.000 0.851 203 E CA 0.309 56.661 56.400 -0.081 0.000 1.059 203 E CB 0.378 30.037 29.700 -0.069 0.000 1.065 203 E HN 0.069 nan 8.360 nan 0.000 0.512 204 T N -0.655 113.858 114.554 -0.070 0.000 2.821 204 T HA -0.031 4.319 4.350 0.000 0.000 0.267 204 T C 1.235 175.903 174.700 -0.054 0.000 1.046 204 T CA 1.686 63.751 62.100 -0.057 0.000 1.139 204 T CB -0.067 68.764 68.868 -0.061 0.000 0.871 204 T HN 0.365 nan 8.240 nan 0.000 0.454 205 G N -0.696 108.067 108.800 -0.061 0.000 2.263 205 G HA2 0.011 3.971 3.960 0.000 0.000 0.207 205 G HA3 0.011 3.971 3.960 0.000 0.000 0.207 205 G C 0.425 175.291 174.900 -0.056 0.000 1.072 205 G CA 0.076 45.144 45.100 -0.053 0.000 0.800 205 G HN 0.410 nan 8.290 nan 0.000 0.491 206 V N -0.073 119.801 119.914 -0.068 0.000 2.854 206 V HA 0.445 4.565 4.120 0.000 0.000 0.236 206 V C 0.871 176.928 176.094 -0.062 0.000 1.157 206 V CA 0.590 62.851 62.300 -0.065 0.000 1.187 206 V CB 0.390 32.166 31.823 -0.078 0.000 0.949 206 V HN 0.306 nan 8.190 nan 0.000 0.488 207 I N 2.244 122.763 120.570 -0.084 0.000 2.406 207 I HA 0.466 4.636 4.170 0.000 0.000 0.290 207 I C -0.899 175.168 176.117 -0.084 0.000 0.999 207 I CA -0.199 61.051 61.300 -0.084 0.000 1.124 207 I CB 1.227 39.150 38.000 -0.129 0.000 1.289 207 I HN 0.208 nan 8.210 nan 0.000 0.441 208 N N 5.980 124.649 118.700 -0.053 0.000 2.372 208 N HA 0.397 5.137 4.740 0.000 0.000 0.285 208 N C 0.745 176.237 175.510 -0.029 0.000 1.008 208 N CA -0.480 52.544 53.050 -0.044 0.000 0.880 208 N CB 1.752 40.221 38.487 -0.030 0.000 1.239 208 N HN 0.482 nan 8.380 nan 0.000 0.484 209 L N 2.016 123.220 121.223 -0.031 0.000 2.042 209 L HA -0.129 4.211 4.340 0.000 0.000 0.210 209 L C 1.374 178.246 176.870 0.003 0.000 1.076 209 L CA 1.494 56.328 54.840 -0.010 0.000 0.749 209 L CB 0.011 42.065 42.059 -0.008 0.000 0.893 209 L HN 0.647 nan 8.230 nan 0.000 0.432 210 E N -1.272 118.928 120.200 -0.002 0.000 2.413 210 E HA 0.098 4.448 4.350 0.000 0.000 0.203 210 E C 1.283 177.885 176.600 0.005 0.000 0.957 210 E CA 0.234 56.636 56.400 0.004 0.000 0.950 210 E CB 0.419 30.121 29.700 0.002 0.000 0.957 210 E HN 0.438 nan 8.360 nan 0.000 0.497 211 G N 1.029 109.828 108.800 -0.002 0.000 2.666 211 G HA2 0.065 4.025 3.960 0.000 0.000 0.207 211 G HA3 0.065 4.025 3.960 0.000 0.000 0.207 211 G C 0.021 174.924 174.900 0.004 0.000 1.481 211 G CA -0.475 44.624 45.100 -0.001 0.000 1.071 211 G HN -0.086 nan 8.290 nan 0.000 0.572 212 E N 0.371 120.571 120.200 0.001 0.000 2.316 212 E HA 0.274 4.624 4.350 0.000 0.000 0.275 212 E C -0.462 176.141 176.600 0.005 0.000 1.029 212 E CA 0.132 56.536 56.400 0.007 0.000 0.871 212 E CB 1.265 30.963 29.700 -0.004 0.000 1.022 212 E HN 0.144 nan 8.360 nan 0.000 0.418 213 S N 3.151 118.866 115.700 0.026 0.000 2.420 213 S HA 0.158 4.628 4.470 0.000 0.000 0.313 213 S C 0.983 175.608 174.600 0.041 0.000 1.079 213 S CA -0.592 57.626 58.200 0.030 0.000 1.104 213 S CB 1.631 64.862 63.200 0.052 0.000 0.969 213 S HN 0.417 nan 8.310 nan 0.000 0.471 214 K N 2.661 123.068 120.400 0.012 0.000 2.067 214 K HA 0.169 4.489 4.320 0.000 0.000 0.203 214 K C 0.712 177.334 176.600 0.036 0.000 1.048 214 K CA 0.588 56.874 56.287 -0.002 0.000 0.954 214 K CB 0.178 32.657 32.500 -0.035 0.000 0.737 214 K HN 0.460 nan 8.250 nan 0.000 0.444 215 V N 0.293 120.231 119.914 0.039 0.000 2.837 215 V HA 0.617 4.737 4.120 0.000 0.000 0.310 215 V C -1.263 174.901 176.094 0.118 0.000 1.059 215 V CA -0.603 61.741 62.300 0.074 0.000 1.004 215 V CB 1.598 33.445 31.823 0.041 0.000 1.045 215 V HN 0.291 nan 8.190 nan 0.000 0.465 216 A N 5.808 128.725 122.820 0.161 0.000 2.343 216 A HA 0.808 5.128 4.320 0.000 0.000 0.316 216 A C -1.158 176.547 177.584 0.202 0.000 1.104 216 A CA -0.619 51.526 52.037 0.180 0.000 0.768 216 A CB 0.957 20.083 19.000 0.210 0.000 1.213 216 A HN 0.773 nan 8.150 nan 0.000 0.456 217 L N 2.446 123.799 121.223 0.216 0.000 2.317 217 L HA 0.718 5.058 4.340 0.000 0.000 0.281 217 L C -0.829 176.195 176.870 0.257 0.000 1.024 217 L CA -0.935 54.079 54.840 0.291 0.000 0.810 217 L CB 1.877 44.175 42.059 0.397 0.000 1.240 217 L HN 0.423 nan 8.230 nan 0.000 0.427 218 V N 2.854 122.883 119.914 0.191 0.000 2.638 218 V HA 0.517 4.637 4.120 0.000 0.000 0.306 218 V C -1.045 175.035 176.094 -0.023 0.000 1.052 218 V CA -0.521 61.847 62.300 0.113 0.000 0.885 218 V CB 2.083 33.917 31.823 0.019 0.000 0.999 218 V HN 0.418 nan 8.190 nan 0.000 0.424 219 F N 1.777 121.766 119.950 0.065 0.000 2.561 219 F HA 0.765 5.292 4.527 0.000 0.000 0.313 219 F C 0.485 176.304 175.800 0.032 0.000 1.126 219 F CA -0.475 57.561 58.000 0.060 0.000 0.918 219 F CB 2.684 41.712 39.000 0.046 0.000 1.199 219 F HN 0.572 nan 8.300 nan 0.000 0.444 220 G N 3.864 112.762 108.800 0.164 0.000 3.329 220 G HA2 0.372 4.332 3.960 0.000 0.000 0.313 220 G HA3 0.372 4.332 3.960 0.000 0.000 0.313 220 G C -1.067 173.894 174.900 0.102 0.000 1.611 220 G CA -0.529 44.635 45.100 0.106 0.000 0.991 220 G HN 0.269 nan 8.290 nan 0.000 0.508 221 Q N 1.468 121.346 119.800 0.130 0.000 2.382 221 Q HA 0.177 4.517 4.340 0.000 0.000 0.229 221 Q C 2.084 178.115 176.000 0.052 0.000 1.006 221 Q CA -0.623 55.246 55.803 0.110 0.000 0.916 221 Q CB 1.015 29.825 28.738 0.119 0.000 1.235 221 Q HN 0.768 nan 8.270 nan 0.000 0.512 222 M N -0.003 119.618 119.600 0.036 0.000 2.435 222 M HA -0.159 4.321 4.480 0.000 0.000 0.262 222 M C 0.866 177.167 176.300 0.002 0.000 1.065 222 M CA 1.738 57.041 55.300 0.006 0.000 1.076 222 M CB -0.545 32.053 32.600 -0.004 0.000 1.403 222 M HN 0.432 nan 8.290 nan 0.000 0.454 223 N N 1.109 119.815 118.700 0.011 0.000 2.515 223 N HA -0.027 4.713 4.740 0.000 0.000 0.185 223 N C -0.311 175.201 175.510 0.003 0.000 1.109 223 N CA 0.404 53.457 53.050 0.005 0.000 0.903 223 N CB -0.305 38.186 38.487 0.007 0.000 0.969 223 N HN 0.613 nan 8.380 nan 0.000 0.450 224 E N 1.822 122.025 120.200 0.006 0.000 2.283 224 E HA 0.290 4.640 4.350 0.000 0.000 0.271 224 E C -2.196 174.400 176.600 -0.007 0.000 1.031 224 E CA -2.115 54.287 56.400 0.004 0.000 0.868 224 E CB 0.782 30.490 29.700 0.013 0.000 1.094 224 E HN 0.192 nan 8.360 nan 0.000 0.401 225 P HA -0.053 nan 4.420 nan 0.000 0.269 225 P C -2.256 175.030 177.300 -0.023 0.000 1.217 225 P CA -0.959 62.132 63.100 -0.015 0.000 0.783 225 P CB 0.056 31.750 31.700 -0.010 0.000 0.898 226 P HA -0.178 nan 4.420 nan 0.000 0.214 226 P C 1.742 179.018 177.300 -0.041 0.000 1.163 226 P CA 2.196 65.264 63.100 -0.053 0.000 0.889 226 P CB -0.644 31.018 31.700 -0.064 0.000 0.790 227 G N -0.249 108.536 108.800 -0.025 0.000 2.507 227 G HA2 -0.292 3.668 3.960 0.000 0.000 0.221 227 G HA3 -0.292 3.668 3.960 0.000 0.000 0.221 227 G C 1.586 176.488 174.900 0.003 0.000 1.119 227 G CA 1.109 46.204 45.100 -0.008 0.000 0.751 227 G HN 0.387 nan 8.290 nan 0.000 0.574 228 A N 0.258 123.079 122.820 0.001 0.000 1.935 228 A HA 0.215 4.535 4.320 0.000 0.000 0.214 228 A C 2.397 179.989 177.584 0.013 0.000 1.178 228 A CA 1.173 53.215 52.037 0.010 0.000 0.640 228 A CB -0.197 18.809 19.000 0.010 0.000 0.825 228 A HN 0.307 nan 8.150 nan 0.000 0.447 229 R N -0.452 120.049 120.500 0.001 0.000 2.189 229 R HA 0.073 4.413 4.340 0.000 0.000 0.218 229 R C 1.895 178.214 176.300 0.032 0.000 1.074 229 R CA 0.899 57.002 56.100 0.004 0.000 0.991 229 R CB -0.204 30.081 30.300 -0.026 0.000 0.883 229 R HN 0.463 nan 8.270 nan 0.000 0.457 230 A N 0.061 122.887 122.820 0.011 0.000 2.251 230 A HA 0.079 4.399 4.320 0.000 0.000 0.209 230 A C 1.463 179.138 177.584 0.153 0.000 1.187 230 A CA 0.415 52.469 52.037 0.029 0.000 0.823 230 A CB 0.249 19.191 19.000 -0.097 0.000 0.846 230 A HN 0.030 nan 8.150 nan 0.000 0.486 231 R N -1.827 118.728 120.500 0.091 0.000 2.453 231 R HA 0.129 4.469 4.340 0.000 0.000 0.233 231 R C 1.518 177.825 176.300 0.012 0.000 0.895 231 R CA 0.736 56.867 56.100 0.053 0.000 1.028 231 R CB -0.668 29.648 30.300 0.026 0.000 1.255 231 R HN 0.318 nan 8.270 nan 0.000 0.571 232 V N 1.396 121.324 119.914 0.023 0.000 2.759 232 V HA -0.090 4.030 4.120 0.000 0.000 0.256 232 V C 1.979 178.047 176.094 -0.043 0.000 1.080 232 V CA 1.955 64.252 62.300 -0.006 0.000 1.101 232 V CB -0.203 31.622 31.823 0.004 0.000 0.698 232 V HN 0.268 nan 8.190 nan 0.000 0.477 233 A N -0.333 122.463 122.820 -0.040 0.000 1.929 233 A HA -0.005 4.315 4.320 0.000 0.000 0.216 233 A C 2.021 179.505 177.584 -0.167 0.000 1.176 233 A CA 1.565 53.517 52.037 -0.142 0.000 0.628 233 A CB -0.438 18.403 19.000 -0.264 0.000 0.816 233 A HN 0.556 nan 8.150 nan 0.000 0.444 234 L N -0.486 120.655 121.223 -0.137 0.000 2.465 234 L HA -0.074 4.266 4.340 0.000 0.000 0.224 234 L C 2.420 179.211 176.870 -0.132 0.000 1.145 234 L CA 1.145 55.892 54.840 -0.156 0.000 0.834 234 L CB -0.442 41.503 42.059 -0.189 0.000 0.944 234 L HN 0.313 nan 8.230 nan 0.000 0.451 235 T N -0.596 113.896 114.554 -0.102 0.000 2.809 235 T HA -0.058 4.292 4.350 0.000 0.000 0.260 235 T C 1.847 176.506 174.700 -0.068 0.000 1.039 235 T CA 1.288 63.341 62.100 -0.078 0.000 1.141 235 T CB -0.301 68.537 68.868 -0.051 0.000 0.869 235 T HN 0.496 nan 8.240 nan 0.000 0.437 236 G N 1.006 109.765 108.800 -0.068 0.000 2.534 236 G HA2 -0.043 3.917 3.960 0.000 0.000 0.217 236 G HA3 -0.043 3.917 3.960 0.000 0.000 0.217 236 G C 1.481 176.350 174.900 -0.053 0.000 1.128 236 G CA 0.262 45.333 45.100 -0.048 0.000 0.784 236 G HN 0.355 nan 8.290 nan 0.000 0.542 237 L N 0.947 122.119 121.223 -0.085 0.000 2.072 237 L HA 0.069 4.409 4.340 0.000 0.000 0.205 237 L C 2.772 179.605 176.870 -0.062 0.000 1.079 237 L CA 2.192 56.981 54.840 -0.086 0.000 0.752 237 L CB -0.829 41.157 42.059 -0.123 0.000 0.906 237 L HN 0.118 nan 8.230 nan 0.000 0.436 238 T N 0.155 114.667 114.554 -0.071 0.000 2.915 238 T HA -0.073 4.277 4.350 0.000 0.000 0.269 238 T C 1.946 176.604 174.700 -0.069 0.000 1.071 238 T CA 1.256 63.318 62.100 -0.063 0.000 1.132 238 T CB -0.156 68.667 68.868 -0.075 0.000 0.878 238 T HN 0.158 nan 8.240 nan 0.000 0.479 239 I N 1.814 122.340 120.570 -0.073 0.000 2.163 239 I HA -0.044 4.126 4.170 0.000 0.000 0.240 239 I C 2.933 179.012 176.117 -0.062 0.000 1.081 239 I CA 1.097 62.333 61.300 -0.107 0.000 1.353 239 I CB -1.653 36.335 38.000 -0.020 0.000 1.054 239 I HN 0.192 nan 8.210 nan 0.000 0.407 240 A N 0.179 123.035 122.820 0.060 0.000 2.015 240 A HA -0.217 4.103 4.320 0.000 0.000 0.219 240 A C 2.329 179.971 177.584 0.097 0.000 1.163 240 A CA 1.547 53.679 52.037 0.158 0.000 0.646 240 A CB -0.661 18.398 19.000 0.098 0.000 0.806 240 A HN 0.537 nan 8.150 nan 0.000 0.448 241 E N -1.812 118.401 120.200 0.021 0.000 2.208 241 E HA -0.192 4.158 4.350 0.000 0.000 0.193 241 E C 1.632 178.224 176.600 -0.014 0.000 0.988 241 E CA 0.907 57.310 56.400 0.005 0.000 0.828 241 E CB -0.219 29.474 29.700 -0.011 0.000 0.763 241 E HN 0.750 nan 8.360 nan 0.000 0.478 242 Y N -0.369 119.806 120.300 -0.209 0.000 2.263 242 Y HA -0.141 4.409 4.550 0.000 0.000 0.292 242 Y C 1.418 177.151 175.900 -0.278 0.000 1.130 242 Y CA 1.380 59.300 58.100 -0.300 0.000 1.179 242 Y CB -0.069 38.103 38.460 -0.480 0.000 0.998 242 Y HN 0.030 nan 8.280 nan 0.000 0.532 243 F N 0.025 119.976 119.950 0.001 0.000 2.604 243 F HA -0.008 4.519 4.527 0.000 0.000 0.298 243 F C 2.476 178.252 175.800 -0.039 0.000 1.131 243 F CA 1.170 59.118 58.000 -0.086 0.000 1.457 243 F CB -0.449 38.471 39.000 -0.134 0.000 1.095 243 F HN 0.027 nan 8.300 nan 0.000 0.574 244 R N 0.072 120.629 120.500 0.096 0.000 2.074 244 R HA -0.030 4.310 4.340 0.000 0.000 0.218 244 R C 1.598 177.884 176.300 -0.024 0.000 1.137 244 R CA 1.119 57.253 56.100 0.057 0.000 0.998 244 R CB -0.101 30.229 30.300 0.050 0.000 0.895 244 R HN 0.040 nan 8.270 nan 0.000 0.442 245 D N 0.614 120.960 120.400 -0.090 0.000 2.113 245 D HA -0.102 4.538 4.640 0.000 0.000 0.206 245 D C 1.853 178.042 176.300 -0.185 0.000 0.979 245 D CA 0.988 54.917 54.000 -0.118 0.000 0.862 245 D CB -0.187 40.544 40.800 -0.114 0.000 1.013 245 D HN 0.177 nan 8.370 nan 0.000 0.455 246 E N 0.442 120.420 120.200 -0.370 0.000 2.072 246 E HA -0.128 4.222 4.350 0.000 0.000 0.190 246 E C 1.958 178.363 176.600 -0.325 0.000 0.982 246 E CA 0.697 56.831 56.400 -0.443 0.000 0.803 246 E CB 0.060 29.240 29.700 -0.866 0.000 0.755 246 E HN 0.203 nan 8.360 nan 0.000 0.453 247 E N -0.142 119.867 120.200 -0.320 0.000 2.170 247 E HA 0.030 4.380 4.350 0.000 0.000 0.191 247 E C 0.278 176.895 176.600 0.029 0.000 0.981 247 E CA 0.759 57.119 56.400 -0.068 0.000 0.830 247 E CB 0.137 29.893 29.700 0.093 0.000 0.775 247 E HN 0.273 nan 8.360 nan 0.000 0.470 248 G N 1.297 110.105 108.800 0.013 0.000 2.502 248 G HA2 -0.247 3.713 3.960 0.000 0.000 0.273 248 G HA3 -0.247 3.713 3.960 0.000 0.000 0.273 248 G C -0.343 174.620 174.900 0.104 0.000 1.021 248 G CA 0.736 45.862 45.100 0.042 0.000 1.333 248 G HN 0.316 nan 8.290 nan 0.000 0.508 249 Q N -0.153 119.736 119.800 0.148 0.000 2.534 249 Q HA 0.524 4.864 4.340 0.000 0.000 0.290 249 Q C -1.238 174.872 176.000 0.183 0.000 0.991 249 Q CA -0.834 55.087 55.803 0.197 0.000 0.783 249 Q CB 1.286 30.242 28.738 0.363 0.000 1.470 249 Q HN 0.196 nan 8.270 nan 0.000 0.406 250 D N 1.558 122.063 120.400 0.174 0.000 2.435 250 D HA 0.211 4.851 4.640 0.000 0.000 0.230 250 D C -0.383 176.083 176.300 0.277 0.000 1.215 250 D CA 0.157 54.270 54.000 0.188 0.000 0.947 250 D CB 0.333 41.211 40.800 0.129 0.000 1.048 250 D HN 0.271 nan 8.370 nan 0.000 0.512 251 V N 2.244 122.281 119.914 0.205 0.000 2.953 251 V HA 0.256 4.376 4.120 0.000 0.000 0.304 251 V C 0.679 176.795 176.094 0.037 0.000 1.073 251 V CA -0.690 61.707 62.300 0.163 0.000 1.064 251 V CB 1.732 33.672 31.823 0.195 0.000 1.047 251 V HN 0.381 nan 8.190 nan 0.000 0.478 252 L N 4.011 125.198 121.223 -0.060 0.000 2.442 252 L HA 0.467 4.807 4.340 0.000 0.000 0.261 252 L C -1.158 175.643 176.870 -0.115 0.000 1.000 252 L CA -0.579 54.157 54.840 -0.173 0.000 0.882 252 L CB 1.319 43.177 42.059 -0.335 0.000 1.207 252 L HN 0.565 nan 8.230 nan 0.000 0.443 253 L N 4.191 125.306 121.223 -0.179 0.000 2.264 253 L HA 0.530 4.870 4.340 0.000 0.000 0.289 253 L C -1.126 175.562 176.870 -0.303 0.000 1.044 253 L CA 0.352 55.120 54.840 -0.120 0.000 0.807 253 L CB 0.894 42.902 42.059 -0.086 0.000 1.192 253 L HN 0.215 nan 8.230 nan 0.000 0.425 254 F N 5.853 125.705 119.950 -0.164 0.000 2.420 254 F HA 0.556 5.083 4.527 0.000 0.000 0.342 254 F C -0.118 175.410 175.800 -0.454 0.000 1.113 254 F CA -0.380 57.440 58.000 -0.300 0.000 1.059 254 F CB 1.282 40.063 39.000 -0.364 0.000 1.128 254 F HN 0.229 nan 8.300 nan 0.000 0.475 255 I N 2.965 123.383 120.570 -0.253 0.000 2.406 255 I HA 0.414 4.584 4.170 0.000 0.000 0.290 255 I C -1.094 174.854 176.117 -0.281 0.000 0.999 255 I CA -0.371 60.754 61.300 -0.291 0.000 1.124 255 I CB 1.796 39.659 38.000 -0.228 0.000 1.289 255 I HN 0.411 nan 8.210 nan 0.000 0.441 256 D N 4.726 124.944 120.400 -0.303 0.000 2.548 256 D HA 0.191 4.831 4.640 0.000 0.000 0.214 256 D C -1.601 174.650 176.300 -0.082 0.000 1.345 256 D CA -0.406 53.495 54.000 -0.165 0.000 0.945 256 D CB 1.055 41.756 40.800 -0.164 0.000 1.499 256 D HN 0.328 nan 8.370 nan 0.000 0.579 257 N N 3.592 122.287 118.700 -0.009 0.000 2.399 257 N HA 0.239 4.979 4.740 0.000 0.000 0.295 257 N C 0.822 176.357 175.510 0.043 0.000 1.048 257 N CA -0.561 52.509 53.050 0.033 0.000 0.886 257 N CB 1.637 40.194 38.487 0.116 0.000 1.185 257 N HN 0.484 nan 8.380 nan 0.000 0.487 258 I N 3.687 124.280 120.570 0.038 0.000 2.394 258 I HA -0.092 4.078 4.170 0.000 0.000 0.251 258 I C 1.658 177.899 176.117 0.207 0.000 1.136 258 I CA 1.035 62.372 61.300 0.062 0.000 1.425 258 I CB -0.473 37.521 38.000 -0.009 0.000 1.079 258 I HN 0.612 nan 8.210 nan 0.000 0.425 259 F N 1.770 121.779 119.950 0.098 0.000 2.171 259 F HA -0.181 4.346 4.527 0.000 0.000 0.300 259 F C 2.320 178.194 175.800 0.122 0.000 1.090 259 F CA 1.481 59.570 58.000 0.148 0.000 1.293 259 F CB -0.490 38.627 39.000 0.196 0.000 1.013 259 F HN -0.011 nan 8.300 nan 0.000 0.486 260 R N -0.031 120.366 120.500 -0.172 0.000 2.120 260 R HA -0.211 4.129 4.340 0.000 0.000 0.234 260 R C 2.212 178.399 176.300 -0.188 0.000 1.123 260 R CA 1.492 57.415 56.100 -0.296 0.000 0.975 260 R CB -1.860 28.376 30.300 -0.106 0.000 0.866 260 R HN 0.473 nan 8.270 nan 0.000 0.446 261 F N 2.184 122.033 119.950 -0.168 0.000 2.102 261 F HA -0.192 4.335 4.527 0.000 0.000 0.298 261 F C 1.927 177.655 175.800 -0.119 0.000 1.105 261 F CA 1.856 59.785 58.000 -0.118 0.000 1.239 261 F CB -0.493 38.462 39.000 -0.076 0.000 0.991 261 F HN -0.082 nan 8.300 nan 0.000 0.474 262 T N 0.052 114.476 114.554 -0.218 0.000 2.821 262 T HA -0.232 4.118 4.350 0.000 0.000 0.267 262 T C 1.865 176.350 174.700 -0.359 0.000 1.046 262 T CA 1.523 63.471 62.100 -0.254 0.000 1.139 262 T CB -0.406 68.540 68.868 0.130 0.000 0.871 262 T HN 0.466 nan 8.240 nan 0.000 0.454 263 Q N 0.837 120.360 119.800 -0.463 0.000 2.046 263 Q HA -0.031 4.309 4.340 0.000 0.000 0.200 263 Q C 2.575 178.352 176.000 -0.372 0.000 0.975 263 Q CA 1.331 56.834 55.803 -0.499 0.000 0.836 263 Q CB -0.343 28.017 28.738 -0.630 0.000 0.896 263 Q HN 0.522 nan 8.270 nan 0.000 0.428 264 A N 0.440 123.062 122.820 -0.330 0.000 1.978 264 A HA -0.146 4.174 4.320 0.000 0.000 0.220 264 A C 2.191 179.612 177.584 -0.272 0.000 1.170 264 A CA 1.704 53.592 52.037 -0.248 0.000 0.636 264 A CB -1.259 17.629 19.000 -0.187 0.000 0.810 264 A HN 0.620 nan 8.150 nan 0.000 0.448 265 G N -1.014 107.551 108.800 -0.392 0.000 2.404 265 G HA2 -0.191 3.769 3.960 0.000 0.000 0.215 265 G HA3 -0.191 3.769 3.960 0.000 0.000 0.215 265 G C 1.926 176.681 174.900 -0.242 0.000 1.174 265 G CA 1.413 46.295 45.100 -0.362 0.000 0.780 265 G HN 0.578 nan 8.290 nan 0.000 0.537 266 S N 0.081 115.617 115.700 -0.273 0.000 2.382 266 S HA -0.107 4.363 4.470 0.000 0.000 0.228 266 S C 2.187 176.677 174.600 -0.183 0.000 1.027 266 S CA 1.840 59.895 58.200 -0.242 0.000 0.991 266 S CB -0.300 62.647 63.200 -0.422 0.000 0.823 266 S HN 0.570 nan 8.310 nan 0.000 0.469 267 E N 0.297 120.384 120.200 -0.188 0.000 2.007 267 E HA -0.139 4.211 4.350 0.000 0.000 0.194 267 E C 2.284 178.826 176.600 -0.097 0.000 0.999 267 E CA 1.832 58.152 56.400 -0.134 0.000 0.811 267 E CB -0.437 29.185 29.700 -0.131 0.000 0.762 267 E HN 0.624 nan 8.360 nan 0.000 0.450 268 V N -0.635 119.221 119.914 -0.097 0.000 2.469 268 V HA -0.227 3.893 4.120 0.000 0.000 0.251 268 V C 2.287 178.348 176.094 -0.054 0.000 1.064 268 V CA 2.102 64.362 62.300 -0.066 0.000 1.066 268 V CB -0.594 31.192 31.823 -0.061 0.000 0.667 268 V HN 0.144 nan 8.190 nan 0.000 0.461 269 S N 0.842 116.502 115.700 -0.067 0.000 2.400 269 S HA -0.119 4.351 4.470 0.000 0.000 0.232 269 S C 2.051 176.631 174.600 -0.033 0.000 1.025 269 S CA 1.818 59.991 58.200 -0.046 0.000 0.993 269 S CB -0.490 62.680 63.200 -0.049 0.000 0.808 269 S HN 1.003 nan 8.310 nan 0.000 0.478 270 A N 0.968 123.763 122.820 -0.042 0.000 1.903 270 A HA 0.262 4.582 4.320 0.000 0.000 0.213 270 A C 2.110 179.680 177.584 -0.023 0.000 1.185 270 A CA 0.798 52.818 52.037 -0.030 0.000 0.628 270 A CB -0.639 18.339 19.000 -0.036 0.000 0.830 270 A HN 0.540 nan 8.150 nan 0.000 0.446 271 L N -0.444 120.762 121.223 -0.028 0.000 2.191 271 L HA -0.153 4.187 4.340 0.000 0.000 0.212 271 L C 2.313 179.176 176.870 -0.013 0.000 1.103 271 L CA 0.779 55.607 54.840 -0.020 0.000 0.769 271 L CB -0.395 41.650 42.059 -0.024 0.000 0.908 271 L HN 0.368 nan 8.230 nan 0.000 0.438 272 L N -1.171 120.045 121.223 -0.012 0.000 2.162 272 L HA 0.089 4.429 4.340 0.000 0.000 0.205 272 L C 1.565 178.435 176.870 -0.001 0.000 1.086 272 L CA 1.000 55.837 54.840 -0.005 0.000 0.778 272 L CB -0.248 41.808 42.059 -0.004 0.000 0.928 272 L HN 0.433 nan 8.230 nan 0.000 0.446 273 G N -0.451 108.347 108.800 -0.004 0.000 2.234 273 G HA2 -0.158 3.802 3.960 0.000 0.000 0.153 273 G HA3 -0.158 3.802 3.960 0.000 0.000 0.153 273 G C 0.075 174.976 174.900 0.001 0.000 1.013 273 G CA -0.711 44.388 45.100 -0.000 0.000 0.712 273 G HN 0.131 nan 8.290 nan 0.000 0.491 274 R N 0.588 121.088 120.500 -0.000 0.000 2.570 274 R HA 0.310 4.650 4.340 0.000 0.000 0.277 274 R C 0.861 177.165 176.300 0.006 0.000 1.039 274 R CA -0.321 55.782 56.100 0.003 0.000 1.065 274 R CB 0.630 30.931 30.300 0.002 0.000 0.964 274 R HN 0.168 nan 8.270 nan 0.000 0.428 275 I N 4.858 125.435 120.570 0.011 0.000 2.668 275 I HA 0.017 4.187 4.170 0.000 0.000 0.285 275 I C -1.754 174.375 176.117 0.020 0.000 1.168 275 I CA -2.269 59.039 61.300 0.014 0.000 1.424 275 I CB -0.225 37.784 38.000 0.015 0.000 1.377 275 I HN 0.306 nan 8.210 nan 0.000 0.560 276 P HA 0.029 nan 4.420 nan 0.000 0.262 276 P C 0.210 177.538 177.300 0.046 0.000 1.182 276 P CA 0.352 63.471 63.100 0.032 0.000 0.761 276 P CB 0.648 32.365 31.700 0.029 0.000 0.795 277 S N 2.584 118.326 115.700 0.069 0.000 2.607 277 S HA 0.631 5.101 4.470 0.000 0.000 0.272 277 S C -0.051 174.601 174.600 0.087 0.000 1.166 277 S CA -0.420 57.827 58.200 0.078 0.000 1.021 277 S CB 0.131 63.390 63.200 0.099 0.000 1.113 277 S HN 0.479 nan 8.310 nan 0.000 0.531 278 A N 0.450 123.314 122.820 0.072 0.000 2.520 278 A HA 0.416 4.736 4.320 0.000 0.000 0.245 278 A C 0.882 178.525 177.584 0.097 0.000 1.072 278 A CA 0.260 52.330 52.037 0.056 0.000 0.761 278 A CB -0.798 18.212 19.000 0.016 0.000 1.004 278 A HN 1.611 nan 8.150 nan 0.000 0.499 279 V N 1.688 121.662 119.914 0.100 0.000 4.349 279 V HA -0.309 3.811 4.120 0.000 0.000 0.247 279 V C 1.752 178.010 176.094 0.273 0.000 0.442 279 V CA 1.588 63.986 62.300 0.163 0.000 0.865 279 V CB -2.494 29.410 31.823 0.134 0.000 0.887 279 V HN 2.867 nan 8.190 nan 0.000 1.302 280 G N -2.738 106.173 108.800 0.184 0.000 2.168 280 G HA2 -0.372 3.588 3.960 0.000 0.000 0.263 280 G HA3 -0.372 3.588 3.960 0.000 0.000 0.263 280 G C -0.020 174.959 174.900 0.131 0.000 0.977 280 G CA 0.701 45.879 45.100 0.130 0.000 0.659 280 G HN 0.837 nan 8.290 nan 0.000 0.533 281 Y N 0.904 121.217 120.300 0.022 0.000 2.188 281 Y HA 0.418 4.968 4.550 0.000 0.000 0.360 281 Y C 1.326 177.226 175.900 -0.001 0.000 1.324 281 Y CA 0.159 58.267 58.100 0.014 0.000 1.726 281 Y CB 0.262 38.740 38.460 0.031 0.000 1.536 281 Y HN 0.399 nan 8.280 nan 0.000 0.628 282 Q N 1.412 121.297 119.800 0.141 0.000 2.243 282 Q HA 0.258 4.598 4.340 0.000 0.000 0.252 282 Q C -2.552 173.499 176.000 0.084 0.000 0.909 282 Q CA -2.009 53.830 55.803 0.060 0.000 0.922 282 Q CB 1.300 30.035 28.738 -0.005 0.000 1.215 282 Q HN 0.296 nan 8.270 nan 0.000 0.427 283 P HA -0.145 nan 4.420 nan 0.000 0.215 283 P C 0.405 177.736 177.300 0.052 0.000 1.157 283 P CA 1.964 65.095 63.100 0.050 0.000 0.874 283 P CB -0.160 31.560 31.700 0.034 0.000 0.790 284 T N -2.503 112.077 114.554 0.044 0.000 3.781 284 T HA 0.222 4.572 4.350 0.000 0.000 0.286 284 T C 0.922 175.661 174.700 0.065 0.000 1.277 284 T CA -0.175 61.955 62.100 0.049 0.000 1.136 284 T CB -0.910 67.981 68.868 0.038 0.000 1.202 284 T HN -0.047 nan 8.240 nan 0.000 0.884 285 L N 1.439 122.712 121.223 0.084 0.000 2.362 285 L HA 0.366 4.706 4.340 0.000 0.000 0.204 285 L C 2.608 179.553 176.870 0.124 0.000 1.060 285 L CA 0.542 55.449 54.840 0.111 0.000 0.827 285 L CB -0.306 41.823 42.059 0.118 0.000 1.027 285 L HN 0.619 nan 8.230 nan 0.000 0.474 286 A N -0.609 122.277 122.820 0.110 0.000 2.016 286 A HA -0.105 4.215 4.320 0.000 0.000 0.217 286 A C 2.180 179.847 177.584 0.139 0.000 1.162 286 A CA 1.638 53.753 52.037 0.130 0.000 0.662 286 A CB -0.645 18.414 19.000 0.098 0.000 0.812 286 A HN 0.539 nan 8.150 nan 0.000 0.450 287 T N -2.452 112.168 114.554 0.110 0.000 2.814 287 T HA -0.070 4.280 4.350 0.000 0.000 0.254 287 T C 1.407 176.178 174.700 0.118 0.000 1.037 287 T CA 1.185 63.347 62.100 0.103 0.000 1.143 287 T CB -0.538 68.376 68.868 0.077 0.000 0.866 287 T HN 0.216 nan 8.240 nan 0.000 0.431 288 D N 1.200 121.676 120.400 0.126 0.000 2.133 288 D HA -0.094 4.546 4.640 0.000 0.000 0.195 288 D C 1.940 178.400 176.300 0.266 0.000 0.997 288 D CA 1.307 55.416 54.000 0.181 0.000 0.840 288 D CB -0.452 40.418 40.800 0.117 0.000 0.947 288 D HN 0.337 nan 8.370 nan 0.000 0.452 289 M N 0.200 119.937 119.600 0.228 0.000 2.175 289 M HA 0.038 4.518 4.480 0.000 0.000 0.264 289 M C 1.877 178.139 176.300 -0.063 0.000 1.063 289 M CA 1.771 57.168 55.300 0.161 0.000 1.119 289 M CB -0.546 32.147 32.600 0.155 0.000 1.377 289 M HN -0.017 nan 8.290 nan 0.000 0.415 290 G N 0.026 108.848 108.800 0.037 0.000 2.394 290 G HA2 -0.097 3.863 3.960 0.000 0.000 0.214 290 G HA3 -0.097 3.863 3.960 0.000 0.000 0.214 290 G C 1.475 176.384 174.900 0.015 0.000 1.176 290 G CA 0.792 45.923 45.100 0.053 0.000 0.786 290 G HN 0.498 nan 8.290 nan 0.000 0.533 291 L N -0.299 120.950 121.223 0.043 0.000 2.187 291 L HA -0.037 4.303 4.340 0.000 0.000 0.213 291 L C 2.641 179.497 176.870 -0.022 0.000 1.100 291 L CA 0.371 55.232 54.840 0.035 0.000 0.765 291 L CB -0.281 41.822 42.059 0.072 0.000 0.904 291 L HN 0.212 nan 8.230 nan 0.000 0.437 292 L N -1.187 119.986 121.223 -0.083 0.000 2.127 292 L HA -0.102 4.238 4.340 0.000 0.000 0.203 292 L C 2.619 179.369 176.870 -0.200 0.000 1.080 292 L CA 1.484 56.204 54.840 -0.200 0.000 0.768 292 L CB -0.364 41.444 42.059 -0.419 0.000 0.924 292 L HN 0.151 nan 8.230 nan 0.000 0.444 293 Q N -0.257 119.408 119.800 -0.224 0.000 2.020 293 Q HA -0.136 4.204 4.340 0.000 0.000 0.198 293 Q C 2.093 178.048 176.000 -0.076 0.000 0.974 293 Q CA 1.232 56.910 55.803 -0.208 0.000 0.829 293 Q CB -0.346 28.140 28.738 -0.421 0.000 0.894 293 Q HN 0.510 nan 8.270 nan 0.000 0.433 294 E N 1.081 121.270 120.200 -0.018 0.000 2.114 294 E HA -0.206 4.144 4.350 0.000 0.000 0.199 294 E C 2.035 178.638 176.600 0.006 0.000 1.008 294 E CA 1.002 57.423 56.400 0.036 0.000 0.810 294 E CB -0.230 29.508 29.700 0.063 0.000 0.739 294 E HN 0.320 nan 8.360 nan 0.000 0.456 295 R N 0.302 120.792 120.500 -0.016 0.000 2.133 295 R HA -0.090 4.250 4.340 0.000 0.000 0.247 295 R C 1.122 177.406 176.300 -0.027 0.000 1.151 295 R CA 0.695 56.782 56.100 -0.021 0.000 0.971 295 R CB -0.441 29.837 30.300 -0.037 0.000 0.866 295 R HN 0.177 nan 8.270 nan 0.000 0.447 296 I N 1.531 122.075 120.570 -0.042 0.000 2.406 296 I HA 0.017 4.187 4.170 0.000 0.000 0.293 296 I C 0.319 176.425 176.117 -0.020 0.000 1.101 296 I CA 0.481 61.757 61.300 -0.040 0.000 1.334 296 I CB 0.676 38.635 38.000 -0.068 0.000 1.421 296 I HN 0.045 nan 8.210 nan 0.000 0.513 297 T N 3.201 117.748 114.554 -0.012 0.000 2.722 297 T HA 0.213 4.563 4.350 0.000 0.000 0.314 297 T C -0.721 173.975 174.700 -0.006 0.000 1.675 297 T CA -0.512 61.584 62.100 -0.006 0.000 1.003 297 T CB 1.581 70.447 68.868 -0.003 0.000 1.602 297 T HN 0.413 nan 8.240 nan 0.000 0.496 298 T N 3.126 117.675 114.554 -0.009 0.000 2.749 298 T HA 0.569 4.919 4.350 0.000 0.000 0.295 298 T C 0.601 175.289 174.700 -0.021 0.000 0.936 298 T CA -0.188 61.906 62.100 -0.009 0.000 1.060 298 T CB 0.582 69.444 68.868 -0.010 0.000 0.904 298 T HN 0.830 nan 8.240 nan 0.000 0.500 299 T N 0.773 115.317 114.554 -0.016 0.000 2.819 299 T HA 0.478 4.828 4.350 0.000 0.000 0.271 299 T C 1.121 175.806 174.700 -0.024 0.000 0.986 299 T CA -0.934 61.151 62.100 -0.025 0.000 0.989 299 T CB 1.278 70.134 68.868 -0.020 0.000 1.396 299 T HN 0.361 nan 8.240 nan 0.000 0.597 300 K N -0.143 120.242 120.400 -0.026 0.000 2.305 300 K HA 0.133 4.453 4.320 0.000 0.000 0.199 300 K C 2.190 178.781 176.600 -0.016 0.000 1.047 300 K CA 0.260 56.534 56.287 -0.023 0.000 0.976 300 K CB 0.080 32.565 32.500 -0.025 0.000 0.765 300 K HN 0.282 nan 8.250 nan 0.000 0.474 301 K N 0.198 120.589 120.400 -0.016 0.000 2.021 301 K HA 0.049 4.369 4.320 0.000 0.000 0.205 301 K C 1.399 177.998 176.600 -0.002 0.000 1.047 301 K CA 1.121 57.399 56.287 -0.014 0.000 0.943 301 K CB 0.119 32.604 32.500 -0.025 0.000 0.725 301 K HN 0.240 nan 8.250 nan 0.000 0.439 302 G N -0.442 108.360 108.800 0.004 0.000 2.896 302 G HA2 0.408 4.368 3.960 0.000 0.000 0.247 302 G HA3 0.408 4.368 3.960 0.000 0.000 0.247 302 G C -1.333 173.580 174.900 0.022 0.000 1.187 302 G CA 0.001 45.115 45.100 0.023 0.000 0.837 302 G HN 0.197 nan 8.290 nan 0.000 0.559 303 S N -1.829 113.896 115.700 0.040 0.000 2.543 303 S HA 0.598 5.068 4.470 0.000 0.000 0.274 303 S C -1.755 172.876 174.600 0.052 0.000 1.149 303 S CA -0.615 57.606 58.200 0.034 0.000 0.866 303 S CB 1.777 64.993 63.200 0.028 0.000 1.111 303 S HN 1.129 nan 8.310 nan 0.000 0.457 304 V N 2.592 122.524 119.914 0.032 0.000 2.357 304 V HA 0.448 4.568 4.120 0.000 0.000 0.281 304 V C 0.088 176.180 176.094 -0.004 0.000 1.015 304 V CA -0.420 61.895 62.300 0.025 0.000 0.827 304 V CB 1.290 33.121 31.823 0.013 0.000 1.018 304 V HN 1.056 nan 8.190 nan 0.000 0.432 305 T N 3.002 117.555 114.554 -0.003 0.000 2.918 305 T HA 0.347 4.697 4.350 0.000 0.000 0.302 305 T C 0.233 174.862 174.700 -0.117 0.000 1.045 305 T CA 0.098 62.178 62.100 -0.035 0.000 1.114 305 T CB 1.261 70.125 68.868 -0.005 0.000 0.965 305 T HN 0.637 nan 8.240 nan 0.000 0.540 306 S N 0.995 116.617 115.700 -0.130 0.000 2.538 306 S HA 0.629 5.099 4.470 0.000 0.000 0.288 306 S C -1.250 173.220 174.600 -0.217 0.000 1.108 306 S CA -0.702 57.378 58.200 -0.200 0.000 0.971 306 S CB 0.945 64.059 63.200 -0.144 0.000 1.041 306 S HN 0.461 nan 8.310 nan 0.000 0.483 307 V N 5.377 125.088 119.914 -0.339 0.000 2.419 307 V HA 0.454 4.574 4.120 0.000 0.000 0.287 307 V C -1.004 174.987 176.094 -0.171 0.000 1.017 307 V CA -0.593 61.569 62.300 -0.230 0.000 0.844 307 V CB 1.426 33.087 31.823 -0.271 0.000 1.011 307 V HN 0.895 nan 8.190 nan 0.000 0.429 308 Q N 3.457 123.170 119.800 -0.146 0.000 2.357 308 Q HA 0.736 5.076 4.340 0.000 0.000 0.266 308 Q C -0.082 175.801 176.000 -0.196 0.000 1.021 308 Q CA -0.516 55.188 55.803 -0.164 0.000 0.784 308 Q CB 2.460 31.088 28.738 -0.184 0.000 1.243 308 Q HN 0.837 nan 8.270 nan 0.000 0.465 309 A N 2.781 125.523 122.820 -0.130 0.000 2.454 309 A HA 0.425 4.745 4.320 0.000 0.000 0.260 309 A C -0.112 177.354 177.584 -0.198 0.000 1.106 309 A CA -0.262 51.685 52.037 -0.149 0.000 0.780 309 A CB 0.321 19.314 19.000 -0.011 0.000 1.044 309 A HN 0.524 nan 8.150 nan 0.000 0.498 310 V N 3.261 122.929 119.914 -0.410 0.000 2.459 310 V HA 0.283 4.403 4.120 0.000 0.000 0.295 310 V C -0.577 175.460 176.094 -0.094 0.000 1.029 310 V CA -0.526 61.579 62.300 -0.324 0.000 0.874 310 V CB 1.263 32.642 31.823 -0.740 0.000 0.985 310 V HN 0.788 nan 8.190 nan 0.000 0.438 311 Y N 3.711 123.979 120.300 -0.054 0.000 2.323 311 Y HA 0.603 5.153 4.550 0.000 0.000 0.331 311 Y C -0.112 175.595 175.900 -0.322 0.000 1.092 311 Y CA -0.479 57.547 58.100 -0.124 0.000 1.150 311 Y CB 1.723 40.160 38.460 -0.038 0.000 1.200 311 Y HN 0.425 nan 8.280 nan 0.000 0.472 312 V N 8.253 127.796 119.914 -0.618 0.000 2.328 312 V HA 0.296 4.416 4.120 0.000 0.000 0.278 312 V C -2.322 173.476 176.094 -0.493 0.000 1.021 312 V CA -2.261 59.790 62.300 -0.415 0.000 0.838 312 V CB 0.803 32.506 31.823 -0.199 0.000 0.999 312 V HN 0.721 nan 8.190 nan 0.000 0.447 313 P HA 0.138 nan 4.420 nan 0.000 0.260 313 P C 0.702 177.972 177.300 -0.050 0.000 1.207 313 P CA 0.803 63.827 63.100 -0.126 0.000 0.780 313 P CB 0.448 32.149 31.700 0.002 0.000 0.789 314 A N 4.337 127.149 122.820 -0.014 0.000 2.798 314 A HA -0.253 4.067 4.320 0.000 0.000 0.282 314 A C 0.809 178.361 177.584 -0.053 0.000 1.464 314 A CA 1.041 53.074 52.037 -0.007 0.000 0.844 314 A CB -2.546 16.472 19.000 0.030 0.000 1.006 314 A HN 0.610 nan 8.150 nan 0.000 0.577 315 D N -1.726 118.602 120.400 -0.120 0.000 2.956 315 D HA -0.092 4.548 4.640 0.000 0.000 0.240 315 D C -0.675 175.579 176.300 -0.076 0.000 1.141 315 D CA 1.924 55.856 54.000 -0.114 0.000 0.820 315 D CB -0.907 39.840 40.800 -0.089 0.000 0.988 315 D HN 0.887 nan 8.370 nan 0.000 0.417 316 D N 1.201 121.557 120.400 -0.072 0.000 2.575 316 D HA 0.279 4.919 4.640 0.000 0.000 0.250 316 D C 0.917 177.193 176.300 -0.041 0.000 1.279 316 D CA -0.637 53.334 54.000 -0.048 0.000 0.925 316 D CB 0.780 41.566 40.800 -0.024 0.000 1.261 316 D HN 0.199 nan 8.370 nan 0.000 0.567 317 L N 2.345 123.534 121.223 -0.057 0.000 2.492 317 L HA 0.065 4.405 4.340 0.000 0.000 0.223 317 L C 1.976 178.812 176.870 -0.057 0.000 1.132 317 L CA 0.975 55.779 54.840 -0.059 0.000 0.850 317 L CB -0.039 41.934 42.059 -0.144 0.000 0.966 317 L HN 0.527 nan 8.230 nan 0.000 0.454 318 T N -4.835 109.687 114.554 -0.054 0.000 3.129 318 T HA -0.019 4.331 4.350 0.000 0.000 0.251 318 T C 0.670 175.344 174.700 -0.044 0.000 1.117 318 T CA -0.394 61.676 62.100 -0.051 0.000 1.034 318 T CB -0.213 68.626 68.868 -0.049 0.000 0.968 318 T HN 0.078 nan 8.240 nan 0.000 0.526 319 D N 2.403 122.785 120.400 -0.030 0.000 2.382 319 D HA 0.126 4.766 4.640 0.000 0.000 0.245 319 D C -1.669 174.570 176.300 -0.102 0.000 1.120 319 D CA -1.981 51.994 54.000 -0.042 0.000 0.890 319 D CB 1.894 42.707 40.800 0.021 0.000 1.201 319 D HN -0.014 nan 8.370 nan 0.000 0.433 320 P HA -0.086 nan 4.420 nan 0.000 0.223 320 P C 0.500 177.642 177.300 -0.263 0.000 1.144 320 P CA 0.963 63.815 63.100 -0.415 0.000 0.783 320 P CB 0.275 31.426 31.700 -0.915 0.000 0.771 321 A N 0.331 123.102 122.820 -0.082 0.000 1.844 321 A HA 0.017 4.337 4.320 0.000 0.000 0.212 321 A C -0.294 177.455 177.584 0.274 0.000 1.221 321 A CA 1.274 53.486 52.037 0.293 0.000 0.607 321 A CB -1.898 17.524 19.000 0.704 0.000 0.878 321 A HN 0.166 nan 8.150 nan 0.000 0.451 322 P HA 0.080 nan 4.420 nan 0.000 0.233 322 P C 1.223 178.739 177.300 0.361 0.000 1.167 322 P CA 1.362 64.647 63.100 0.309 0.000 0.770 322 P CB 0.041 31.913 31.700 0.286 0.000 0.837 323 A N -0.662 122.288 122.820 0.216 0.000 1.970 323 A HA -0.054 4.266 4.320 0.000 0.000 0.216 323 A C 2.014 179.715 177.584 0.196 0.000 1.170 323 A CA 1.667 53.809 52.037 0.174 0.000 0.645 323 A CB -1.553 17.477 19.000 0.050 0.000 0.816 323 A HN 0.136 nan 8.150 nan 0.000 0.447 324 T N -0.517 114.149 114.554 0.186 0.000 3.067 324 T HA -0.006 4.344 4.350 0.000 0.000 0.261 324 T C 1.622 176.503 174.700 0.302 0.000 1.110 324 T CA 1.520 63.748 62.100 0.213 0.000 1.113 324 T CB -0.071 68.910 68.868 0.189 0.000 0.917 324 T HN 0.478 nan 8.240 nan 0.000 0.499 325 T N 1.112 115.834 114.554 0.280 0.000 3.035 325 T HA 0.185 4.535 4.350 0.000 0.000 0.259 325 T C 1.307 176.132 174.700 0.209 0.000 1.078 325 T CA 0.237 62.475 62.100 0.230 0.000 1.132 325 T CB -0.261 68.704 68.868 0.163 0.000 0.900 325 T HN 0.261 nan 8.240 nan 0.000 0.480 326 F N 1.835 121.906 119.950 0.202 0.000 2.407 326 F HA 0.205 4.732 4.527 0.000 0.000 0.299 326 F C 2.444 178.295 175.800 0.084 0.000 1.097 326 F CA 0.314 58.399 58.000 0.142 0.000 1.422 326 F CB -0.292 38.735 39.000 0.044 0.000 1.067 326 F HN 0.137 nan 8.300 nan 0.000 0.539 327 A N -1.403 121.559 122.820 0.236 0.000 2.066 327 A HA -0.140 4.180 4.320 0.000 0.000 0.218 327 A C 1.736 179.260 177.584 -0.100 0.000 1.157 327 A CA 1.337 53.396 52.037 0.037 0.000 0.670 327 A CB -0.750 18.218 19.000 -0.053 0.000 0.804 327 A HN 0.460 nan 8.150 nan 0.000 0.453 328 H N -1.355 117.763 119.070 0.079 0.000 2.648 328 H HA 0.301 4.857 4.556 0.000 0.000 0.265 328 H C 0.114 175.457 175.328 0.023 0.000 0.961 328 H CA -0.161 55.912 56.048 0.042 0.000 1.185 328 H CB 0.218 29.995 29.762 0.026 0.000 1.449 328 H HN 0.315 nan 8.280 nan 0.000 0.523 329 L N 1.358 122.659 121.223 0.130 0.000 2.436 329 L HA 0.029 4.369 4.340 0.000 0.000 0.265 329 L C 1.026 177.928 176.870 0.053 0.000 1.168 329 L CA -0.045 54.831 54.840 0.061 0.000 0.815 329 L CB 0.849 42.920 42.059 0.020 0.000 1.109 329 L HN 0.061 nan 8.230 nan 0.000 0.462 330 D N 0.607 121.017 120.400 0.017 0.000 2.379 330 D HA 0.242 4.882 4.640 0.000 0.000 0.218 330 D C 0.205 176.497 176.300 -0.014 0.000 1.006 330 D CA 0.539 54.543 54.000 0.007 0.000 0.893 330 D CB 0.970 41.767 40.800 -0.005 0.000 1.019 330 D HN 0.542 nan 8.370 nan 0.000 0.503 331 A N 0.222 123.009 122.820 -0.054 0.000 2.587 331 A HA 0.628 4.948 4.320 0.000 0.000 0.293 331 A C -0.762 176.774 177.584 -0.081 0.000 1.087 331 A CA -0.533 51.443 52.037 -0.102 0.000 0.692 331 A CB 1.712 20.563 19.000 -0.249 0.000 1.291 331 A HN -0.010 nan 8.150 nan 0.000 0.407 332 T N -1.812 112.721 114.554 -0.035 0.000 2.893 332 T HA 0.864 5.214 4.350 0.000 0.000 0.293 332 T C -0.022 174.706 174.700 0.046 0.000 1.027 332 T CA 0.311 62.457 62.100 0.077 0.000 0.988 332 T CB 1.224 70.214 68.868 0.203 0.000 1.043 332 T HN 1.761 nan 8.240 nan 0.000 0.461 338 G N 1.321 110.103 108.800 -0.029 0.000 2.426 338 G HA2 0.000 3.960 3.960 0.000 0.000 0.214 338 G HA3 0.000 3.960 3.960 0.000 0.000 0.214 338 G C 1.286 176.182 174.900 -0.006 0.000 1.156 338 G CA 0.590 45.681 45.100 -0.015 0.000 0.802 338 G HN 0.168 nan 8.290 nan 0.000 0.534 339 I N 1.913 122.478 120.570 -0.009 0.000 2.617 339 I HA -0.099 4.071 4.170 0.000 0.000 0.256 339 I C 3.031 179.147 176.117 -0.002 0.000 1.167 339 I CA 1.176 62.480 61.300 0.006 0.000 1.469 339 I CB -0.073 37.932 38.000 0.009 0.000 1.098 339 I HN 0.285 nan 8.210 nan 0.000 0.436 340 S N 0.682 116.358 115.700 -0.040 0.000 2.383 340 S HA -0.154 4.316 4.470 0.000 0.000 0.227 340 S C 1.701 176.264 174.600 -0.062 0.000 1.026 340 S CA 0.855 58.998 58.200 -0.094 0.000 0.981 340 S CB -0.499 62.598 63.200 -0.172 0.000 0.818 340 S HN 0.478 nan 8.310 nan 0.000 0.472 341 E N 0.878 121.059 120.200 -0.031 0.000 2.333 341 E HA 0.094 4.444 4.350 0.000 0.000 0.198 341 E C 0.513 177.123 176.600 0.017 0.000 1.007 341 E CA 0.228 56.625 56.400 -0.005 0.000 0.845 341 E CB -0.253 29.447 29.700 -0.000 0.000 0.766 341 E HN 0.553 nan 8.360 nan 0.000 0.507 345 Y N 6.524 126.826 120.300 0.003 0.000 2.342 345 Y HA 0.692 5.242 4.550 0.000 0.000 0.334 345 Y C -2.137 173.804 175.900 0.069 0.000 1.067 345 Y CA -1.828 56.303 58.100 0.052 0.000 1.128 345 Y CB 1.204 39.673 38.460 0.014 0.000 1.200 345 Y HN 0.310 nan 8.280 nan 0.000 0.464 346 P HA 0.341 nan 4.420 nan 0.000 0.293 346 P C -0.736 176.612 177.300 0.079 0.000 1.304 346 P CA -0.573 62.743 63.100 0.361 0.000 0.767 346 P CB 0.627 32.686 31.700 0.598 0.000 1.247 350 P HA -0.038 nan 4.420 nan 0.000 0.216 350 P C 0.568 177.851 177.300 -0.029 0.000 1.153 350 P CA 0.853 63.943 63.100 -0.016 0.000 0.858 350 P CB 0.266 31.954 31.700 -0.020 0.000 0.789 351 L N -0.681 120.523 121.223 -0.030 0.000 2.436 351 L HA 0.058 4.398 4.340 0.000 0.000 0.265 351 L C 1.389 178.230 176.870 -0.048 0.000 1.168 351 L CA 0.126 54.941 54.840 -0.042 0.000 0.815 351 L CB -0.164 41.870 42.059 -0.041 0.000 1.109 351 L HN -0.013 nan 8.230 nan 0.000 0.462 352 D N -0.118 120.247 120.400 -0.058 0.000 2.614 352 D HA -0.257 4.383 4.640 0.000 0.000 0.182 352 D C 1.134 177.418 176.300 -0.027 0.000 1.067 352 D CA 1.680 55.640 54.000 -0.067 0.000 1.053 352 D CB -0.739 39.996 40.800 -0.109 0.000 1.117 352 D HN 0.468 nan 8.370 nan 0.000 0.438 353 S N -0.268 115.421 115.700 -0.018 0.000 2.930 353 S HA 0.083 4.553 4.470 0.000 0.000 0.257 353 S C 0.450 175.045 174.600 -0.008 0.000 1.208 353 S CA -0.291 57.912 58.200 0.005 0.000 1.233 353 S CB -0.203 63.005 63.200 0.014 0.000 0.900 353 S HN 0.133 nan 8.310 nan 0.000 0.472 354 K N 0.726 121.118 120.400 -0.012 0.000 2.627 354 K HA 0.539 4.859 4.320 0.000 0.000 0.269 354 K C 0.029 176.615 176.600 -0.023 0.000 1.029 354 K CA -0.536 55.736 56.287 -0.024 0.000 1.026 354 K CB 0.485 32.969 32.500 -0.027 0.000 1.350 354 K HN 0.205 nan 8.250 nan 0.000 0.506 355 S N -0.935 114.754 115.700 -0.019 0.000 2.547 355 S HA 0.296 4.766 4.470 0.000 0.000 0.270 355 S C -0.720 173.884 174.600 0.006 0.000 1.150 355 S CA -0.756 57.432 58.200 -0.020 0.000 0.850 355 S CB 1.101 64.275 63.200 -0.043 0.000 1.118 355 S HN 0.467 nan 8.310 nan 0.000 0.461 356 R N 2.499 123.006 120.500 0.011 0.000 2.823 356 R HA 0.286 4.626 4.340 0.000 0.000 0.250 356 R C 0.294 176.614 176.300 0.033 0.000 1.332 356 R CA 0.315 56.430 56.100 0.024 0.000 1.259 356 R CB -0.450 29.863 30.300 0.021 0.000 1.225 356 R HN 0.477 nan 8.270 nan 0.000 0.545 357 L N -0.426 120.821 121.223 0.040 0.000 3.217 357 L HA 0.174 4.514 4.340 0.000 0.000 0.288 357 L C 0.048 176.971 176.870 0.090 0.000 1.202 357 L CA -0.391 54.481 54.840 0.054 0.000 1.027 357 L CB 0.434 42.519 42.059 0.042 0.000 1.427 357 L HN 0.126 nan 8.230 nan 0.000 0.600 358 L N 1.915 123.197 121.223 0.099 0.000 2.505 358 L HA 0.140 4.480 4.340 0.000 0.000 0.275 358 L C -0.161 176.902 176.870 0.322 0.000 1.264 358 L CA 0.886 55.818 54.840 0.152 0.000 1.148 358 L CB -0.729 41.356 42.059 0.043 0.000 1.377 358 L HN 0.069 nan 8.230 nan 0.000 0.442 359 D N 1.497 122.074 120.400 0.295 0.000 2.689 359 D HA 0.707 5.347 4.640 0.000 0.000 0.255 359 D C 0.326 176.717 176.300 0.151 0.000 1.113 359 D CA 0.198 54.315 54.000 0.194 0.000 1.115 359 D CB 1.968 42.817 40.800 0.081 0.000 1.334 359 D HN 0.232 nan 8.370 nan 0.000 0.621 360 A N -0.763 122.027 122.820 -0.050 0.000 2.259 360 A HA 0.550 4.870 4.320 0.000 0.000 0.213 360 A C 1.168 178.741 177.584 -0.018 0.000 1.209 360 A CA 1.012 53.003 52.037 -0.076 0.000 0.910 360 A CB 0.090 18.950 19.000 -0.233 0.000 0.946 360 A HN 0.389 nan 8.150 nan 0.000 0.497 361 A N -0.702 122.110 122.820 -0.013 0.000 2.013 361 A HA 0.341 4.661 4.320 0.000 0.000 0.204 361 A C 1.839 179.426 177.584 0.006 0.000 1.262 361 A CA 1.123 53.156 52.037 -0.006 0.000 0.800 361 A CB -0.388 18.603 19.000 -0.014 0.000 0.909 361 A HN 0.242 nan 8.150 nan 0.000 0.472 362 V N 0.433 120.356 119.914 0.015 0.000 2.427 362 V HA -0.178 3.942 4.120 0.000 0.000 0.248 362 V C 2.312 178.411 176.094 0.009 0.000 1.051 362 V CA 2.224 64.533 62.300 0.015 0.000 1.048 362 V CB -0.128 31.710 31.823 0.025 0.000 0.666 362 V HN 0.629 nan 8.190 nan 0.000 0.456 363 V N -4.040 115.887 119.914 0.021 0.000 3.350 363 V HA 0.826 4.946 4.120 0.000 0.000 0.246 363 V C 0.671 176.766 176.094 0.001 0.000 1.363 363 V CA 0.559 62.848 62.300 -0.019 0.000 1.162 363 V CB 0.373 32.167 31.823 -0.047 0.000 0.947 363 V HN 0.700 nan 8.190 nan 0.000 0.454 364 G N 0.497 109.337 108.800 0.067 0.000 2.307 364 G HA2 0.197 4.157 3.960 0.000 0.000 0.348 364 G HA3 0.197 4.157 3.960 0.000 0.000 0.348 364 G C -0.389 174.593 174.900 0.137 0.000 1.603 364 G CA 0.250 45.402 45.100 0.087 0.000 0.961 364 G HN 0.324 nan 8.290 nan 0.000 0.686 365 Q N 0.337 120.187 119.800 0.084 0.000 2.049 365 Q HA -0.000 4.340 4.340 0.000 0.000 0.198 365 Q C 2.143 178.231 176.000 0.147 0.000 0.971 365 Q CA 2.724 58.568 55.803 0.069 0.000 0.833 365 Q CB -0.109 28.637 28.738 0.014 0.000 0.896 365 Q HN 0.684 nan 8.270 nan 0.000 0.434 366 E N -0.647 119.632 120.200 0.132 0.000 2.072 366 E HA -0.211 4.139 4.350 0.000 0.000 0.191 366 E C 1.897 178.590 176.600 0.155 0.000 0.985 366 E CA 1.439 57.917 56.400 0.130 0.000 0.801 366 E CB -0.373 29.392 29.700 0.107 0.000 0.750 366 E HN 0.574 nan 8.360 nan 0.000 0.452 367 H N -1.037 118.087 119.070 0.091 0.000 2.421 367 H HA -0.182 4.374 4.556 0.000 0.000 0.298 367 H C 1.810 177.184 175.328 0.078 0.000 1.087 367 H CA 1.706 57.796 56.048 0.069 0.000 1.330 367 H CB -0.162 29.636 29.762 0.059 0.000 1.388 367 H HN 0.345 nan 8.280 nan 0.000 0.526 368 Y N 1.655 122.001 120.300 0.077 0.000 2.224 368 Y HA -0.160 4.390 4.550 0.000 0.000 0.289 368 Y C 1.738 177.615 175.900 -0.038 0.000 1.146 368 Y CA 1.873 59.986 58.100 0.021 0.000 1.182 368 Y CB -0.093 38.396 38.460 0.048 0.000 0.983 368 Y HN 0.160 nan 8.280 nan 0.000 0.524 369 D N -1.033 119.483 120.400 0.193 0.000 2.348 369 D HA -0.048 4.592 4.640 0.000 0.000 0.211 369 D C 2.174 178.468 176.300 -0.010 0.000 0.998 369 D CA 0.599 54.665 54.000 0.111 0.000 0.873 369 D CB 0.273 41.162 40.800 0.149 0.000 0.925 369 D HN 0.309 nan 8.370 nan 0.000 0.524 370 V N 0.973 120.846 119.914 -0.069 0.000 2.535 370 V HA -0.074 4.046 4.120 0.000 0.000 0.246 370 V C 2.391 178.369 176.094 -0.193 0.000 1.045 370 V CA 1.575 63.816 62.300 -0.099 0.000 1.058 370 V CB -0.216 31.540 31.823 -0.110 0.000 0.689 370 V HN 0.153 nan 8.190 nan 0.000 0.461 371 A N -0.949 121.685 122.820 -0.310 0.000 2.016 371 A HA -0.094 4.226 4.320 0.000 0.000 0.217 371 A C 2.418 179.852 177.584 -0.249 0.000 1.162 371 A CA 1.673 53.512 52.037 -0.330 0.000 0.662 371 A CB -0.359 18.409 19.000 -0.386 0.000 0.812 371 A HN 0.468 nan 8.150 nan 0.000 0.450 372 S N -0.411 115.136 115.700 -0.255 0.000 2.406 372 S HA -0.077 4.393 4.470 0.000 0.000 0.228 372 S C 1.981 176.523 174.600 -0.098 0.000 1.020 372 S CA 1.543 59.620 58.200 -0.206 0.000 0.965 372 S CB -0.118 62.943 63.200 -0.233 0.000 0.798 372 S HN 0.529 nan 8.310 nan 0.000 0.488 373 K N 1.561 121.923 120.400 -0.064 0.000 2.148 373 K HA 0.061 4.381 4.320 0.000 0.000 0.204 373 K C 1.654 178.246 176.600 -0.014 0.000 1.050 373 K CA 0.756 57.033 56.287 -0.017 0.000 0.942 373 K CB -0.471 32.035 32.500 0.011 0.000 0.724 373 K HN 0.160 nan 8.250 nan 0.000 0.446 374 V N 0.878 120.769 119.914 -0.039 0.000 2.427 374 V HA -0.231 3.889 4.120 0.000 0.000 0.248 374 V C 2.085 178.158 176.094 -0.035 0.000 1.051 374 V CA 1.746 64.032 62.300 -0.023 0.000 1.048 374 V CB -0.456 31.326 31.823 -0.067 0.000 0.666 374 V HN 0.392 nan 8.190 nan 0.000 0.456 375 Q N -0.306 119.456 119.800 -0.063 0.000 2.224 375 Q HA -0.201 4.139 4.340 0.000 0.000 0.203 375 Q C 2.159 178.143 176.000 -0.027 0.000 0.970 375 Q CA 1.487 57.258 55.803 -0.054 0.000 0.865 375 Q CB -0.093 28.596 28.738 -0.082 0.000 0.922 375 Q HN 0.709 nan 8.270 nan 0.000 0.445 376 E N -0.332 119.857 120.200 -0.020 0.000 2.170 376 E HA -0.065 4.285 4.350 0.000 0.000 0.191 376 E C 1.708 178.317 176.600 0.014 0.000 0.981 376 E CA 1.222 57.621 56.400 -0.001 0.000 0.830 376 E CB 0.251 29.953 29.700 0.002 0.000 0.775 376 E HN 0.236 nan 8.360 nan 0.000 0.470 377 T N 1.032 115.594 114.554 0.014 0.000 2.942 377 T HA 0.028 4.378 4.350 0.000 0.000 0.265 377 T C 1.849 176.569 174.700 0.034 0.000 1.062 377 T CA 0.521 62.635 62.100 0.023 0.000 1.139 377 T CB 0.079 68.954 68.868 0.012 0.000 0.883 377 T HN 0.053 nan 8.240 nan 0.000 0.468 378 L N 0.484 121.721 121.223 0.022 0.000 2.270 378 L HA 0.084 4.424 4.340 0.000 0.000 0.210 378 L C 2.697 179.617 176.870 0.083 0.000 1.104 378 L CA 0.732 55.593 54.840 0.034 0.000 0.804 378 L CB -0.212 41.849 42.059 0.004 0.000 0.937 378 L HN 0.147 nan 8.230 nan 0.000 0.450 379 Q N -0.299 119.533 119.800 0.052 0.000 2.245 379 Q HA -0.100 4.240 4.340 0.000 0.000 0.201 379 Q C 1.983 178.016 176.000 0.055 0.000 0.955 379 Q CA 1.557 57.387 55.803 0.044 0.000 0.870 379 Q CB -0.097 28.650 28.738 0.014 0.000 0.945 379 Q HN 0.307 nan 8.270 nan 0.000 0.461 380 T N -0.327 114.267 114.554 0.066 0.000 2.867 380 T HA -0.133 4.217 4.350 0.000 0.000 0.268 380 T C 1.136 175.887 174.700 0.085 0.000 1.057 380 T CA 1.230 63.366 62.100 0.061 0.000 1.136 380 T CB -0.398 68.507 68.868 0.061 0.000 0.874 380 T HN 0.367 nan 8.240 nan 0.000 0.466 381 Y N 1.718 122.014 120.300 -0.006 0.000 2.184 381 Y HA 0.053 4.603 4.550 0.000 0.000 0.290 381 Y C 2.477 178.373 175.900 -0.006 0.000 1.129 381 Y CA 1.298 59.396 58.100 -0.004 0.000 1.144 381 Y CB -0.041 38.418 38.460 -0.002 0.000 0.995 381 Y HN -0.029 nan 8.280 nan 0.000 0.513 382 K N -1.031 119.442 120.400 0.122 0.000 2.155 382 K HA -0.128 4.192 4.320 0.000 0.000 0.203 382 K C 2.426 179.008 176.600 -0.029 0.000 1.052 382 K CA 1.225 57.536 56.287 0.039 0.000 0.948 382 K CB -0.232 32.311 32.500 0.072 0.000 0.728 382 K HN 0.252 nan 8.250 nan 0.000 0.448 383 S N 0.062 115.750 115.700 -0.020 0.000 2.425 383 S HA 0.061 4.531 4.470 0.000 0.000 0.225 383 S C 0.949 175.517 174.600 -0.054 0.000 1.024 383 S CA 0.331 58.512 58.200 -0.031 0.000 0.951 383 S CB 0.144 63.335 63.200 -0.016 0.000 0.796 383 S HN 0.282 nan 8.310 nan 0.000 0.498 384 L N 1.668 122.845 121.223 -0.076 0.000 3.100 384 L HA 0.457 4.797 4.340 0.000 0.000 0.259 384 L C 1.111 177.882 176.870 -0.165 0.000 1.316 384 L CA -0.092 54.693 54.840 -0.092 0.000 0.992 384 L CB 0.516 42.536 42.059 -0.064 0.000 1.390 384 L HN 0.263 nan 8.230 nan 0.000 0.550 385 Q N -0.331 119.356 119.800 -0.187 0.000 2.350 385 Q HA -0.066 4.274 4.340 0.000 0.000 0.225 385 Q C 1.263 177.169 176.000 -0.156 0.000 0.878 385 Q CA 0.265 55.911 55.803 -0.262 0.000 0.935 385 Q CB 0.630 29.187 28.738 -0.302 0.000 1.099 385 Q HN 0.439 nan 8.270 nan 0.000 0.527 386 D N 0.480 120.817 120.400 -0.105 0.000 2.277 386 D HA -0.050 4.590 4.640 0.000 0.000 0.208 386 D C 1.511 177.773 176.300 -0.063 0.000 0.962 386 D CA 0.654 54.611 54.000 -0.071 0.000 0.865 386 D CB 0.113 40.882 40.800 -0.053 0.000 0.939 386 D HN 0.364 nan 8.370 nan 0.000 0.510 387 I N 0.373 120.900 120.570 -0.071 0.000 2.614 387 I HA -0.159 4.011 4.170 0.000 0.000 0.258 387 I C 1.402 177.483 176.117 -0.059 0.000 1.189 387 I CA 0.369 61.634 61.300 -0.057 0.000 1.462 387 I CB -0.003 37.965 38.000 -0.054 0.000 1.092 387 I HN 0.044 nan 8.210 nan 0.000 0.442 388 I N 0.673 121.193 120.570 -0.084 0.000 3.793 388 I HA 0.067 4.237 4.170 0.000 0.000 0.315 388 I C 2.352 178.436 176.117 -0.056 0.000 1.275 388 I CA 0.569 61.823 61.300 -0.077 0.000 1.214 388 I CB -1.231 36.692 38.000 -0.128 0.000 1.018 388 I HN 0.102 nan 8.210 nan 0.000 0.439 389 A N 0.868 123.656 122.820 -0.053 0.000 1.997 389 A HA 0.083 4.403 4.320 0.000 0.000 0.212 389 A C 2.264 179.832 177.584 -0.025 0.000 1.178 389 A CA 0.292 52.307 52.037 -0.037 0.000 0.698 389 A CB -0.153 18.823 19.000 -0.039 0.000 0.842 389 A HN 0.306 nan 8.150 nan 0.000 0.458 390 I N -1.533 119.022 120.570 -0.026 0.000 2.333 390 I HA -0.030 4.140 4.170 0.000 0.000 0.246 390 I C 1.733 177.841 176.117 -0.015 0.000 1.106 390 I CA 1.310 62.599 61.300 -0.019 0.000 1.411 390 I CB 0.147 38.136 38.000 -0.019 0.000 1.082 390 I HN 0.287 nan 8.210 nan 0.000 0.420 391 L N -1.024 120.189 121.223 -0.016 0.000 2.713 391 L HA 0.464 4.804 4.340 0.000 0.000 0.223 391 L C 0.951 177.815 176.870 -0.010 0.000 1.040 391 L CA 0.403 55.236 54.840 -0.011 0.000 0.894 391 L CB 0.784 42.837 42.059 -0.010 0.000 1.361 391 L HN 0.431 nan 8.230 nan 0.000 0.490 392 G N 0.294 109.085 108.800 -0.015 0.000 2.236 392 G HA2 -0.129 3.831 3.960 0.000 0.000 0.231 392 G HA3 -0.129 3.831 3.960 0.000 0.000 0.231 392 G C -0.930 173.963 174.900 -0.012 0.000 1.334 392 G CA -0.230 44.862 45.100 -0.012 0.000 1.137 392 G HN -0.082 nan 8.290 nan 0.000 0.482 393 M N 2.030 121.630 119.600 0.000 0.000 3.028 393 M HA 0.412 4.892 4.480 0.000 0.000 0.296 393 M C -0.298 176.006 176.300 0.008 0.000 1.314 393 M CA -0.143 55.161 55.300 0.006 0.000 1.383 393 M CB -0.211 32.403 32.600 0.024 0.000 1.128 393 M HN 0.526 nan 8.290 nan 0.000 0.544 394 D N 0.404 120.805 120.400 0.002 0.000 2.267 394 D HA 0.026 4.666 4.640 0.000 0.000 0.297 394 D C 0.619 176.919 176.300 0.001 0.000 1.087 394 D CA 0.375 54.377 54.000 0.003 0.000 0.864 394 D CB 0.433 41.234 40.800 0.002 0.000 1.557 394 D HN 0.457 nan 8.370 nan 0.000 0.523 395 E N 0.677 120.875 120.200 -0.003 0.000 2.502 395 E HA 0.077 4.427 4.350 0.000 0.000 0.194 395 E C 0.342 176.940 176.600 -0.003 0.000 1.062 395 E CA 0.067 56.465 56.400 -0.005 0.000 0.867 395 E CB 0.329 30.023 29.700 -0.009 0.000 0.888 395 E HN 0.082 nan 8.360 nan 0.000 0.510 396 L N 1.688 122.911 121.223 -0.000 0.000 2.453 396 L HA 0.091 4.431 4.340 0.000 0.000 0.272 396 L C 1.066 177.939 176.870 0.005 0.000 1.182 396 L CA 0.322 55.164 54.840 0.004 0.000 0.858 396 L CB 0.226 42.292 42.059 0.011 0.000 1.120 396 L HN 0.132 nan 8.230 nan 0.000 0.474 397 S N 2.379 118.082 115.700 0.005 0.000 2.632 397 S HA 0.123 4.593 4.470 0.000 0.000 0.267 397 S C 1.024 175.629 174.600 0.009 0.000 1.193 397 S CA -0.281 57.922 58.200 0.006 0.000 1.003 397 S CB 0.817 64.020 63.200 0.004 0.000 1.073 397 S HN 0.572 nan 8.310 nan 0.000 0.553 398 E N 0.136 120.341 120.200 0.008 0.000 2.150 398 E HA -0.104 4.246 4.350 0.000 0.000 0.193 398 E C 2.058 178.665 176.600 0.011 0.000 0.985 398 E CA 1.385 57.790 56.400 0.009 0.000 0.814 398 E CB -0.281 29.424 29.700 0.008 0.000 0.752 398 E HN 0.583 nan 8.360 nan 0.000 0.466 399 Q N -0.024 119.782 119.800 0.011 0.000 2.137 399 Q HA -0.076 4.264 4.340 0.000 0.000 0.198 399 Q C 1.401 177.411 176.000 0.017 0.000 0.960 399 Q CA 1.241 57.052 55.803 0.013 0.000 0.847 399 Q CB -0.037 28.708 28.738 0.011 0.000 0.915 399 Q HN 0.354 nan 8.270 nan 0.000 0.448 400 D N 0.386 120.796 120.400 0.017 0.000 2.354 400 D HA -0.030 4.610 4.640 0.000 0.000 0.209 400 D C 1.589 177.906 176.300 0.028 0.000 1.015 400 D CA 0.227 54.241 54.000 0.022 0.000 0.867 400 D CB 0.455 41.265 40.800 0.016 0.000 0.933 400 D HN 0.120 nan 8.370 nan 0.000 0.520 401 K N 0.039 120.453 120.400 0.023 0.000 2.103 401 K HA -0.071 4.249 4.320 0.000 0.000 0.204 401 K C 1.166 177.784 176.600 0.030 0.000 1.052 401 K CA 0.341 56.643 56.287 0.026 0.000 0.945 401 K CB 0.143 32.655 32.500 0.019 0.000 0.722 401 K HN 0.005 nan 8.250 nan 0.000 0.443 402 L N 1.488 122.727 121.223 0.026 0.000 2.998 402 L HA 0.128 4.468 4.340 0.000 0.000 0.234 402 L C -0.260 176.627 176.870 0.028 0.000 1.350 402 L CA 0.516 55.370 54.840 0.025 0.000 1.202 402 L CB 0.311 42.381 42.059 0.019 0.000 1.583 402 L HN 0.135 nan 8.230 nan 0.000 0.456 403 T N -3.664 110.914 114.554 0.039 0.000 3.491 403 T HA -0.006 4.344 4.350 0.000 0.000 0.284 403 T C 1.433 176.181 174.700 0.079 0.000 0.905 403 T CA 0.653 62.782 62.100 0.048 0.000 1.017 403 T CB -0.148 68.750 68.868 0.050 0.000 1.202 403 T HN 0.011 nan 8.240 nan 0.000 0.518 404 V N 1.418 121.398 119.914 0.110 0.000 2.392 404 V HA -0.049 4.071 4.120 0.000 0.000 0.249 404 V C 2.026 178.231 176.094 0.184 0.000 1.059 404 V CA 1.686 64.113 62.300 0.210 0.000 1.051 404 V CB -0.602 31.315 31.823 0.156 0.000 0.658 404 V HN 0.269 nan 8.190 nan 0.000 0.455 405 E N 0.177 120.428 120.200 0.085 0.000 2.442 405 E HA 0.013 4.363 4.350 0.000 0.000 0.195 405 E C 2.206 178.786 176.600 -0.033 0.000 1.030 405 E CA 0.422 56.843 56.400 0.034 0.000 0.869 405 E CB 0.082 29.803 29.700 0.036 0.000 0.857 405 E HN 0.667 nan 8.360 nan 0.000 0.505 406 R N 0.078 120.561 120.500 -0.030 0.000 2.254 406 R HA 0.147 4.487 4.340 0.000 0.000 0.195 406 R C 1.795 178.031 176.300 -0.106 0.000 0.957 406 R CA 0.699 56.761 56.100 -0.063 0.000 1.024 406 R CB 0.230 30.517 30.300 -0.023 0.000 0.952 406 R HN 0.025 nan 8.270 nan 0.000 0.484 407 A N 0.205 122.945 122.820 -0.133 0.000 2.072 407 A HA -0.020 4.300 4.320 0.000 0.000 0.216 407 A C 1.982 179.319 177.584 -0.412 0.000 1.156 407 A CA 0.521 52.423 52.037 -0.226 0.000 0.701 407 A CB -0.140 18.751 19.000 -0.181 0.000 0.816 407 A HN 0.231 nan 8.150 nan 0.000 0.458 408 R N -0.554 119.679 120.500 -0.446 0.000 2.210 408 R HA 0.039 4.379 4.340 0.000 0.000 0.203 408 R C 1.440 177.606 176.300 -0.223 0.000 1.010 408 R CA 0.666 56.521 56.100 -0.408 0.000 1.008 408 R CB 0.063 30.175 30.300 -0.313 0.000 0.923 408 R HN 0.144 nan 8.270 nan 0.000 0.469 409 K N 0.408 120.663 120.400 -0.241 0.000 2.228 409 K HA 0.010 4.330 4.320 0.000 0.000 0.202 409 K C 1.783 178.173 176.600 -0.351 0.000 1.051 409 K CA 0.641 56.710 56.287 -0.364 0.000 0.960 409 K CB 0.153 32.325 32.500 -0.547 0.000 0.743 409 K HN 0.211 nan 8.250 nan 0.000 0.458 410 I N 0.987 121.441 120.570 -0.194 0.000 2.333 410 I HA -0.143 4.027 4.170 0.000 0.000 0.246 410 I C 2.433 178.595 176.117 0.076 0.000 1.106 410 I CA 1.110 62.405 61.300 -0.009 0.000 1.411 410 I CB -0.985 37.049 38.000 0.057 0.000 1.082 410 I HN 0.249 nan 8.210 nan 0.000 0.420 411 Q N 0.730 120.525 119.800 -0.008 0.000 2.224 411 Q HA -0.182 4.158 4.340 0.000 0.000 0.203 411 Q C 2.128 178.160 176.000 0.053 0.000 0.970 411 Q CA 1.176 56.987 55.803 0.013 0.000 0.865 411 Q CB 0.141 28.854 28.738 -0.043 0.000 0.922 411 Q HN 0.153 nan 8.270 nan 0.000 0.445 412 R N -1.019 119.518 120.500 0.061 0.000 2.275 412 R HA 0.117 4.457 4.340 0.000 0.000 0.199 412 R C -0.086 176.342 176.300 0.213 0.000 0.989 412 R CA 0.326 56.519 56.100 0.156 0.000 1.016 412 R CB 0.193 30.591 30.300 0.163 0.000 0.918 412 R HN 0.158 nan 8.270 nan 0.000 0.473 416 Q N 1.964 121.559 119.800 -0.342 0.000 2.292 416 Q HA 0.589 4.929 4.340 0.000 0.000 0.270 416 Q C -3.029 172.458 176.000 -0.855 0.000 1.024 416 Q CA -2.128 53.386 55.803 -0.481 0.000 0.768 416 Q CB 1.986 30.497 28.738 -0.378 0.000 1.250 416 Q HN 0.443 nan 8.270 nan 0.000 0.447 417 P HA 0.147 nan 4.420 nan 0.000 0.269 417 P C -1.233 175.661 177.300 -0.678 0.000 1.215 417 P CA 0.213 62.966 63.100 -0.579 0.000 0.780 417 P CB 0.355 31.872 31.700 -0.305 0.000 0.898 418 F N -0.389 119.516 119.950 -0.074 0.000 2.618 418 F HA 0.592 5.119 4.527 0.000 0.000 0.332 418 F C 1.349 177.123 175.800 -0.043 0.000 1.061 418 F CA -0.867 57.097 58.000 -0.059 0.000 0.974 418 F CB 0.339 39.303 39.000 -0.060 0.000 1.310 418 F HN 0.236 nan 8.300 nan 0.000 0.491 419 A N 0.281 123.214 122.820 0.187 0.000 1.935 419 A HA 0.079 4.399 4.320 0.000 0.000 0.214 419 A C 1.860 179.498 177.584 0.090 0.000 1.178 419 A CA 1.239 53.331 52.037 0.091 0.000 0.640 419 A CB -0.844 18.189 19.000 0.054 0.000 0.825 419 A HN 0.529 nan 8.150 nan 0.000 0.447 420 V N 0.168 120.139 119.914 0.094 0.000 2.490 420 V HA -0.119 4.001 4.120 0.000 0.000 0.250 420 V C 2.042 178.249 176.094 0.188 0.000 1.061 420 V CA 1.354 63.715 62.300 0.101 0.000 1.064 420 V CB -1.059 30.790 31.823 0.043 0.000 0.670 420 V HN 0.534 nan 8.190 nan 0.000 0.461 421 A N -0.108 122.826 122.820 0.190 0.000 3.077 421 A HA 0.257 4.577 4.320 0.000 0.000 0.255 421 A C 1.367 179.045 177.584 0.156 0.000 1.728 421 A CA 0.235 52.401 52.037 0.216 0.000 1.383 421 A CB -0.357 18.729 19.000 0.145 0.000 1.097 421 A HN 0.433 nan 8.150 nan 0.000 0.634 422 E N -0.337 119.960 120.200 0.161 0.000 2.391 422 E HA 0.020 4.370 4.350 0.000 0.000 0.206 422 E C 1.484 178.111 176.600 0.044 0.000 0.851 422 E CA 1.243 57.689 56.400 0.075 0.000 1.059 422 E CB 0.459 30.187 29.700 0.048 0.000 1.065 422 E HN 0.512 nan 8.360 nan 0.000 0.512 423 V N -1.266 118.663 119.914 0.026 0.000 3.590 423 V HA 0.239 4.359 4.120 0.000 0.000 0.265 423 V C 1.529 177.496 176.094 -0.212 0.000 1.239 423 V CA 0.471 62.695 62.300 -0.127 0.000 1.117 423 V CB -0.558 31.120 31.823 -0.242 0.000 0.818 423 V HN 0.030 nan 8.190 nan 0.000 0.451 424 F N 2.375 122.344 119.950 0.031 0.000 2.274 424 F HA 0.104 4.631 4.527 0.000 0.000 0.288 424 F C 2.587 178.408 175.800 0.036 0.000 1.069 424 F CA 1.809 59.837 58.000 0.048 0.000 1.343 424 F CB -0.545 38.500 39.000 0.076 0.000 1.089 424 F HN 0.287 nan 8.300 nan 0.000 0.517 425 T N -3.391 111.280 114.554 0.194 0.000 3.401 425 T HA 0.548 4.898 4.350 0.000 0.000 0.225 425 T C 1.719 176.443 174.700 0.040 0.000 0.961 425 T CA 0.733 62.876 62.100 0.072 0.000 1.429 425 T CB -0.199 68.628 68.868 -0.068 0.000 1.213 425 T HN 0.270 nan 8.240 nan 0.000 0.440 426 G N 0.604 109.413 108.800 0.015 0.000 3.272 426 G HA2 0.076 4.036 3.960 0.000 0.000 0.219 426 G HA3 0.076 4.036 3.960 0.000 0.000 0.219 426 G C -0.259 174.638 174.900 -0.004 0.000 0.952 426 G CA -0.421 44.685 45.100 0.010 0.000 0.833 426 G HN 0.553 nan 8.290 nan 0.000 0.608 427 I N 3.173 123.726 120.570 -0.030 0.000 2.352 427 I HA 0.404 4.574 4.170 0.000 0.000 0.290 427 I C -1.998 174.089 176.117 -0.050 0.000 1.036 427 I CA -2.317 58.956 61.300 -0.045 0.000 1.336 427 I CB 0.992 38.941 38.000 -0.084 0.000 1.407 427 I HN -0.153 nan 8.210 nan 0.000 0.497 428 P HA 0.174 nan 4.420 nan 0.000 0.269 428 P C 0.161 177.430 177.300 -0.053 0.000 1.209 428 P CA -0.215 62.868 63.100 -0.028 0.000 0.776 428 P CB 0.609 32.297 31.700 -0.019 0.000 0.876 429 G N 1.510 110.291 108.800 -0.033 0.000 2.462 429 G HA2 0.579 4.539 3.960 0.000 0.000 0.319 429 G HA3 0.579 4.539 3.960 0.000 0.000 0.319 429 G C -1.188 173.692 174.900 -0.034 0.000 1.171 429 G CA -0.461 44.608 45.100 -0.052 0.000 0.920 429 G HN 0.468 nan 8.290 nan 0.000 0.499 430 K N 0.699 121.069 120.400 -0.050 0.000 2.535 430 K HA 0.404 4.724 4.320 0.000 0.000 0.250 430 K C -1.032 175.571 176.600 0.005 0.000 0.948 430 K CA -0.672 55.603 56.287 -0.021 0.000 0.796 430 K CB 1.576 34.056 32.500 -0.034 0.000 1.216 430 K HN 0.356 nan 8.250 nan 0.000 0.432 431 L N 4.149 125.388 121.223 0.027 0.000 2.290 431 L HA 0.358 4.698 4.340 0.000 0.000 0.284 431 L C -0.287 176.604 176.870 0.034 0.000 1.078 431 L CA -0.981 53.885 54.840 0.043 0.000 0.815 431 L CB 1.421 43.500 42.059 0.033 0.000 1.162 431 L HN 0.288 nan 8.230 nan 0.000 0.435 432 V N 4.307 124.247 119.914 0.044 0.000 2.481 432 V HA 0.408 4.528 4.120 0.000 0.000 0.286 432 V C 0.702 176.826 176.094 0.050 0.000 1.042 432 V CA -0.906 61.423 62.300 0.049 0.000 0.928 432 V CB 1.389 33.246 31.823 0.056 0.000 0.986 432 V HN 0.689 nan 8.190 nan 0.000 0.462 433 R N 1.889 122.420 120.500 0.051 0.000 3.066 433 R HA 0.244 4.584 4.340 0.000 0.000 0.220 433 R C 1.017 177.347 176.300 0.052 0.000 1.122 433 R CA -0.313 55.813 56.100 0.042 0.000 1.083 433 R CB -0.027 30.297 30.300 0.040 0.000 0.947 433 R HN 0.571 nan 8.270 nan 0.000 0.495 434 L N 0.940 122.188 121.223 0.041 0.000 2.208 434 L HA 0.059 4.399 4.340 0.000 0.000 0.196 434 L C 1.600 178.511 176.870 0.067 0.000 1.130 434 L CA 1.683 56.547 54.840 0.038 0.000 0.791 434 L CB -0.736 41.325 42.059 0.002 0.000 0.969 434 L HN 0.315 nan 8.230 nan 0.000 0.468 435 K N 0.402 120.836 120.400 0.058 0.000 2.442 435 K HA -0.103 4.217 4.320 0.000 0.000 0.198 435 K C 1.746 178.412 176.600 0.111 0.000 1.042 435 K CA 0.935 57.273 56.287 0.084 0.000 0.958 435 K CB -0.534 32.002 32.500 0.060 0.000 0.766 435 K HN 0.503 nan 8.250 nan 0.000 0.474 436 D N 0.147 120.609 120.400 0.103 0.000 2.178 436 D HA -0.106 4.534 4.640 0.000 0.000 0.202 436 D C 0.650 177.052 176.300 0.170 0.000 0.974 436 D CA 1.139 55.210 54.000 0.118 0.000 0.841 436 D CB 0.302 41.159 40.800 0.095 0.000 0.953 436 D HN 0.162 nan 8.370 nan 0.000 0.478 437 T N -0.072 114.592 114.554 0.183 0.000 3.160 437 T HA 0.031 4.381 4.350 0.000 0.000 0.257 437 T C 1.892 176.748 174.700 0.261 0.000 1.147 437 T CA 0.104 62.355 62.100 0.252 0.000 1.064 437 T CB 0.537 69.502 68.868 0.162 0.000 0.949 437 T HN 0.018 nan 8.240 nan 0.000 0.526 438 V N 0.657 120.701 119.914 0.217 0.000 2.725 438 V HA 0.241 4.361 4.120 0.000 0.000 0.247 438 V C 2.019 178.234 176.094 0.202 0.000 1.058 438 V CA 1.021 63.438 62.300 0.195 0.000 1.080 438 V CB -0.425 31.523 31.823 0.208 0.000 0.713 438 V HN 0.472 nan 8.190 nan 0.000 0.465 439 A N -0.968 121.971 122.820 0.198 0.000 3.003 439 A HA 0.544 4.864 4.320 0.000 0.000 0.301 439 A C 1.383 179.084 177.584 0.195 0.000 1.280 439 A CA 0.733 52.876 52.037 0.176 0.000 0.973 439 A CB 0.235 19.315 19.000 0.133 0.000 1.110 439 A HN 0.291 nan 8.150 nan 0.000 0.590 440 S N -1.880 113.981 115.700 0.269 0.000 2.769 440 S HA 0.216 4.686 4.470 0.000 0.000 0.258 440 S C 0.779 175.461 174.600 0.137 0.000 1.080 440 S CA 0.230 58.549 58.200 0.198 0.000 0.943 440 S CB -0.110 63.249 63.200 0.264 0.000 0.893 440 S HN 0.375 nan 8.310 nan 0.000 0.490 441 F N 3.233 123.294 119.950 0.185 0.000 2.569 441 F HA 0.325 4.852 4.527 0.000 0.000 0.295 441 F C 2.090 177.950 175.800 0.100 0.000 1.115 441 F CA 0.772 58.867 58.000 0.158 0.000 1.450 441 F CB -0.006 39.074 39.000 0.133 0.000 1.107 441 F HN 0.274 nan 8.300 nan 0.000 0.563 442 K N 0.146 120.709 120.400 0.272 0.000 2.365 442 K HA 0.116 4.436 4.320 0.000 0.000 0.199 442 K C 1.833 178.522 176.600 0.149 0.000 1.045 442 K CA 1.155 57.549 56.287 0.177 0.000 0.962 442 K CB -0.322 32.266 32.500 0.146 0.000 0.759 442 K HN 0.163 nan 8.250 nan 0.000 0.469 443 A N 1.514 124.441 122.820 0.180 0.000 1.887 443 A HA 0.058 4.378 4.320 0.000 0.000 0.212 443 A C 2.313 180.016 177.584 0.197 0.000 1.198 443 A CA 0.620 52.771 52.037 0.189 0.000 0.628 443 A CB -0.402 18.783 19.000 0.308 0.000 0.847 443 A HN 0.089 nan 8.150 nan 0.000 0.449 444 V N 0.520 120.583 119.914 0.249 0.000 2.490 444 V HA -0.224 3.896 4.120 0.000 0.000 0.250 444 V C 2.435 178.576 176.094 0.078 0.000 1.061 444 V CA 1.670 64.083 62.300 0.187 0.000 1.064 444 V CB -0.982 30.838 31.823 -0.005 0.000 0.670 444 V HN 0.511 nan 8.190 nan 0.000 0.461 445 L N -0.313 120.958 121.223 0.080 0.000 2.265 445 L HA -0.120 4.220 4.340 0.000 0.000 0.215 445 L C 2.246 179.144 176.870 0.048 0.000 1.117 445 L CA 1.430 56.307 54.840 0.061 0.000 0.782 445 L CB -0.314 41.796 42.059 0.084 0.000 0.914 445 L HN 0.408 nan 8.230 nan 0.000 0.441 446 E N -0.748 119.483 120.200 0.051 0.000 2.498 446 E HA 0.170 4.520 4.350 0.000 0.000 0.203 446 E C 0.591 177.203 176.600 0.019 0.000 1.013 446 E CA 0.384 56.805 56.400 0.034 0.000 0.927 446 E CB 0.755 30.476 29.700 0.035 0.000 1.012 446 E HN 0.386 nan 8.360 nan 0.000 0.482 447 G N 2.239 111.051 108.800 0.020 0.000 2.526 447 G HA2 -0.226 3.734 3.960 0.000 0.000 0.225 447 G HA3 -0.226 3.734 3.960 0.000 0.000 0.225 447 G C 0.335 175.216 174.900 -0.031 0.000 1.120 447 G CA -0.003 45.099 45.100 0.004 0.000 0.904 447 G HN 0.145 nan 8.290 nan 0.000 0.498 448 K N -1.172 119.197 120.400 -0.052 0.000 2.403 448 K HA 0.222 4.542 4.320 0.000 0.000 0.199 448 K C 0.301 176.687 176.600 -0.356 0.000 1.199 448 K CA 0.331 56.487 56.287 -0.220 0.000 0.924 448 K CB 0.745 33.073 32.500 -0.287 0.000 1.137 448 K HN 0.360 nan 8.250 nan 0.000 0.510 449 Y N 1.509 121.825 120.300 0.026 0.000 2.724 449 Y HA 0.190 4.740 4.550 0.000 0.000 0.370 449 Y C -0.659 175.295 175.900 0.090 0.000 0.978 449 Y CA -0.693 57.454 58.100 0.077 0.000 1.443 449 Y CB 0.361 38.923 38.460 0.169 0.000 1.386 449 Y HN -0.064 nan 8.280 nan 0.000 0.557 450 D N 0.293 120.765 120.400 0.121 0.000 3.071 450 D HA 0.080 4.720 4.640 0.000 0.000 0.259 450 D C 0.830 177.178 176.300 0.080 0.000 1.331 450 D CA 0.157 54.209 54.000 0.086 0.000 0.861 450 D CB -0.040 40.783 40.800 0.039 0.000 1.059 450 D HN 0.492 nan 8.370 nan 0.000 0.486 451 N N -0.610 118.159 118.700 0.116 0.000 2.406 451 N HA -0.026 4.714 4.740 0.000 0.000 0.271 451 N C 0.284 175.854 175.510 0.100 0.000 0.917 451 N CA -0.067 53.033 53.050 0.083 0.000 0.905 451 N CB 0.275 38.790 38.487 0.048 0.000 1.767 451 N HN -0.048 nan 8.380 nan 0.000 0.863 452 I N 3.392 124.036 120.570 0.123 0.000 2.775 452 I HA 0.206 4.376 4.170 0.000 0.000 0.290 452 I C -1.973 174.224 176.117 0.134 0.000 1.203 452 I CA -1.245 60.101 61.300 0.077 0.000 1.433 452 I CB -0.510 37.470 38.000 -0.033 0.000 1.354 452 I HN 0.060 nan 8.210 nan 0.000 0.579 453 P HA -0.051 nan 4.420 nan 0.000 0.273 453 P C 0.705 178.119 177.300 0.191 0.000 1.252 453 P CA -0.144 63.026 63.100 0.116 0.000 0.809 453 P CB 0.523 32.270 31.700 0.078 0.000 1.017 454 E N -0.458 119.850 120.200 0.180 0.000 2.072 454 E HA -0.234 4.116 4.350 0.000 0.000 0.191 454 E C 1.809 178.564 176.600 0.257 0.000 0.985 454 E CA 1.556 58.088 56.400 0.219 0.000 0.801 454 E CB -0.752 29.022 29.700 0.123 0.000 0.750 454 E HN 0.481 nan 8.360 nan 0.000 0.452 455 H N -0.879 118.256 119.070 0.108 0.000 2.489 455 H HA 0.062 4.618 4.556 0.000 0.000 0.293 455 H C 1.654 177.043 175.328 0.102 0.000 1.066 455 H CA 1.243 57.364 56.048 0.121 0.000 1.305 455 H CB -0.039 29.752 29.762 0.049 0.000 1.386 455 H HN 0.266 nan 8.280 nan 0.000 0.551 456 A N -0.426 122.444 122.820 0.082 0.000 2.019 456 A HA -0.129 4.191 4.320 0.000 0.000 0.219 456 A C 1.515 178.877 177.584 -0.370 0.000 1.164 456 A CA 1.350 53.275 52.037 -0.187 0.000 0.644 456 A CB -0.605 18.173 19.000 -0.371 0.000 0.805 456 A HN 0.464 nan 8.150 nan 0.000 0.449 457 F N -3.272 116.672 119.950 -0.011 0.000 2.731 457 F HA 0.244 4.771 4.527 0.000 0.000 0.298 457 F C 0.628 176.496 175.800 0.114 0.000 1.106 457 F CA -0.464 57.542 58.000 0.009 0.000 1.329 457 F CB -0.063 38.921 39.000 -0.028 0.000 1.100 457 F HN 0.215 nan 8.300 nan 0.000 0.592 458 Y N 1.355 121.674 120.300 0.032 0.000 2.393 458 Y HA 0.338 4.888 4.550 0.000 0.000 0.338 458 Y C 0.485 176.274 175.900 -0.185 0.000 1.029 458 Y CA -1.242 56.792 58.100 -0.109 0.000 1.239 458 Y CB 0.299 38.582 38.460 -0.296 0.000 1.170 458 Y HN 0.114 nan 8.280 nan 0.000 0.515 459 M N 4.282 123.574 119.600 -0.513 0.000 2.298 459 M HA -0.176 4.304 4.480 0.000 0.000 0.196 459 M C -1.150 175.043 176.300 -0.177 0.000 0.531 459 M CA 1.150 56.217 55.300 -0.387 0.000 0.459 459 M CB -2.051 30.334 32.600 -0.359 0.000 1.279 459 M HN 0.356 nan 8.290 nan 0.000 0.915 460 V N -3.544 116.309 119.914 -0.102 0.000 3.182 460 V HA 1.100 5.220 4.120 0.000 0.000 0.311 460 V C 0.901 176.978 176.094 -0.028 0.000 1.221 460 V CA -0.225 62.055 62.300 -0.034 0.000 1.060 460 V CB 1.348 33.182 31.823 0.019 0.000 1.164 460 V HN 0.429 nan 8.190 nan 0.000 0.466 461 G N -0.501 108.305 108.800 0.009 0.000 3.380 461 G HA2 0.522 4.482 3.960 0.000 0.000 0.188 461 G HA3 0.522 4.482 3.960 0.000 0.000 0.188 461 G C 0.760 175.704 174.900 0.073 0.000 1.892 461 G CA 0.202 45.308 45.100 0.010 0.000 0.912 461 G HN 1.227 nan 8.290 nan 0.000 0.609 462 G N -0.782 108.070 108.800 0.086 0.000 2.535 462 G HA2 0.211 4.171 3.960 0.000 0.000 0.210 462 G HA3 0.211 4.171 3.960 0.000 0.000 0.210 462 G C 0.970 175.987 174.900 0.195 0.000 1.593 462 G CA 0.888 46.072 45.100 0.141 0.000 0.948 462 G HN 0.350 nan 8.290 nan 0.000 0.476 463 I N -0.472 120.155 120.570 0.095 0.000 4.530 463 I HA 0.227 4.397 4.170 0.000 0.000 0.318 463 I C 2.206 178.305 176.117 -0.031 0.000 1.257 463 I CA 0.397 61.702 61.300 0.008 0.000 1.301 463 I CB -0.089 37.930 38.000 0.031 0.000 1.297 463 I HN 0.344 nan 8.210 nan 0.000 0.451 464 E N 1.083 121.287 120.200 0.006 0.000 2.077 464 E HA -0.249 4.101 4.350 0.000 0.000 0.193 464 E C 1.152 177.737 176.600 -0.025 0.000 0.989 464 E CA 1.936 58.335 56.400 -0.002 0.000 0.800 464 E CB 0.023 29.730 29.700 0.011 0.000 0.746 464 E HN 0.476 nan 8.360 nan 0.000 0.452 465 D N 0.213 120.599 120.400 -0.022 0.000 2.219 465 D HA -0.105 4.535 4.640 0.000 0.000 0.205 465 D C 1.874 178.125 176.300 -0.082 0.000 0.970 465 D CA 0.532 54.511 54.000 -0.035 0.000 0.851 465 D CB 0.012 40.802 40.800 -0.017 0.000 0.943 465 D HN 0.012 nan 8.370 nan 0.000 0.488 466 V N 0.355 120.189 119.914 -0.134 0.000 2.515 466 V HA -0.157 3.963 4.120 0.000 0.000 0.250 466 V C 2.281 178.206 176.094 -0.281 0.000 1.058 466 V CA 0.956 63.080 62.300 -0.293 0.000 1.064 466 V CB -0.384 31.138 31.823 -0.502 0.000 0.675 466 V HN 0.140 nan 8.190 nan 0.000 0.461 467 V N 0.345 120.162 119.914 -0.161 0.000 2.719 467 V HA -0.022 4.098 4.120 0.000 0.000 0.252 467 V C 2.570 178.626 176.094 -0.064 0.000 1.065 467 V CA 1.473 63.725 62.300 -0.080 0.000 1.086 467 V CB -0.898 30.919 31.823 -0.009 0.000 0.700 467 V HN 0.510 nan 8.190 nan 0.000 0.467 468 A N 0.074 122.857 122.820 -0.062 0.000 2.016 468 A HA -0.076 4.244 4.320 0.000 0.000 0.217 468 A C 2.119 179.676 177.584 -0.045 0.000 1.162 468 A CA 1.340 53.352 52.037 -0.041 0.000 0.662 468 A CB -0.267 18.715 19.000 -0.029 0.000 0.812 468 A HN 0.407 nan 8.150 nan 0.000 0.450 469 K N -0.188 120.170 120.400 -0.071 0.000 2.444 469 K HA 0.325 4.645 4.320 0.000 0.000 0.193 469 K C 1.455 178.011 176.600 -0.074 0.000 1.024 469 K CA 0.824 57.077 56.287 -0.056 0.000 1.077 469 K CB -0.187 32.275 32.500 -0.063 0.000 0.833 469 K HN 0.322 nan 8.250 nan 0.000 0.517 470 A N -0.162 122.602 122.820 -0.093 0.000 2.030 470 A HA 0.020 4.340 4.320 0.000 0.000 0.215 470 A C 1.944 179.503 177.584 -0.042 0.000 1.164 470 A CA 0.834 52.821 52.037 -0.084 0.000 0.697 470 A CB -0.172 18.775 19.000 -0.089 0.000 0.827 470 A HN 0.429 nan 8.150 nan 0.000 0.457 471 E N -0.360 119.820 120.200 -0.033 0.000 2.140 471 E HA -0.091 4.259 4.350 0.000 0.000 0.191 471 E C 1.858 178.448 176.600 -0.017 0.000 0.973 471 E CA 0.827 57.214 56.400 -0.021 0.000 0.829 471 E CB 0.033 29.723 29.700 -0.017 0.000 0.781 471 E HN 0.329 nan 8.360 nan 0.000 0.466 472 K N 0.514 120.903 120.400 -0.017 0.000 2.097 472 K HA -0.067 4.253 4.320 0.000 0.000 0.206 472 K C 1.861 178.452 176.600 -0.015 0.000 1.049 472 K CA 1.096 57.375 56.287 -0.013 0.000 0.933 472 K CB -0.041 32.454 32.500 -0.007 0.000 0.717 472 K HN 0.161 nan 8.250 nan 0.000 0.442 473 L N -0.856 120.358 121.223 -0.015 0.000 2.189 473 L HA 0.228 4.568 4.340 0.000 0.000 0.199 473 L C 1.109 177.970 176.870 -0.015 0.000 1.074 473 L CA 0.330 55.160 54.840 -0.016 0.000 0.783 473 L CB -0.204 41.853 42.059 -0.004 0.000 0.955 473 L HN 0.136 nan 8.230 nan 0.000 0.460 474 A N 0.000 122.812 122.820 -0.014 0.000 2.254 474 A HA 0.000 4.320 4.320 0.000 0.000 0.244 474 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 474 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 474 A HN 0.000 nan 8.150 nan 0.000 0.486