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 3hl7_1_A DATA FIRST_RESID 5 DATA SEQUENCE PTFYRQELNK TIWEVPERYQ NLSPVGSGAY GSVCAAFDTK TGLRVAVKKL DATA SEQUENCE SRPFQSIIHA KRTYRELRLL KHMKHENVIG LLDVFTPARS LEEFNDVYLV DATA SEQUENCE THLMGADLNN IVKCQKLTDD HVQFLIYQIL RGLKYIHSAD IIHRDLKPSN DATA SEQUENCE LAVNEDCELK ILDFGLAXXX XXXXXXXXAT RWYRAPEIML NWMHYNQTVD DATA SEQUENCE IWSVGCIMAE LLTGRTLFPG TDHIDQLKLI LRLVGTPGAE LLKKISSESA DATA SEQUENCE RNYIQSLTQM PKMNFANVFI GANPLAVDLL EKMLVLDSDK RITAAQALAH DATA SEQUENCE AYFAQYHDPD DEPVADPYDQ SFESRDLLID EWKSLTYDEV ISFVPPP 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.350 177.300 0.083 0.000 1.155 5 P CA 0.000 63.105 63.100 0.009 0.000 0.800 5 P CB 0.000 31.618 31.700 -0.137 0.000 0.726 6 T N 0.721 115.288 114.554 0.022 0.000 2.761 6 T HA 0.492 4.844 4.350 0.003 0.000 0.296 6 T C -0.005 174.734 174.700 0.066 0.000 0.934 6 T CA 0.229 62.390 62.100 0.101 0.000 1.091 6 T CB -0.203 68.699 68.868 0.057 0.000 0.896 6 T HN 0.138 nan 8.240 nan 0.000 0.515 7 F N 2.684 122.659 119.950 0.041 0.000 2.380 7 F HA 0.580 5.108 4.527 0.003 0.000 0.321 7 F C 0.156 176.045 175.800 0.149 0.000 1.103 7 F CA -0.897 57.126 58.000 0.039 0.000 1.067 7 F CB 0.886 39.880 39.000 -0.011 0.000 1.265 7 F HN 0.597 nan 8.300 nan 0.000 0.517 8 Y N -0.616 119.779 120.300 0.159 0.000 2.562 8 Y HA 0.721 5.272 4.550 0.003 0.000 0.345 8 Y C -1.194 174.799 175.900 0.155 0.000 1.045 8 Y CA -1.725 56.450 58.100 0.125 0.000 1.028 8 Y CB 1.226 39.724 38.460 0.063 0.000 1.297 8 Y HN 0.590 nan 8.280 nan 0.000 0.463 9 R N 2.685 123.275 120.500 0.150 0.000 2.589 9 R HA 0.600 4.942 4.340 0.003 0.000 0.293 9 R C -1.367 175.019 176.300 0.144 0.000 0.963 9 R CA -0.604 55.554 56.100 0.097 0.000 0.905 9 R CB 1.632 32.008 30.300 0.127 0.000 1.144 9 R HN 1.010 nan 8.270 nan 0.000 0.459 10 Q N 1.626 121.512 119.800 0.143 0.000 2.522 10 Q HA 0.265 4.607 4.340 0.003 0.000 0.285 10 Q C -1.663 174.456 176.000 0.198 0.000 0.982 10 Q CA -1.035 54.865 55.803 0.162 0.000 0.805 10 Q CB 1.738 30.570 28.738 0.156 0.000 1.457 10 Q HN 0.496 nan 8.270 nan 0.000 0.394 11 E N 2.024 122.319 120.200 0.159 0.000 2.197 11 E HA 0.484 4.836 4.350 0.003 0.000 0.281 11 E C -1.437 175.245 176.600 0.138 0.000 0.995 11 E CA -0.594 55.911 56.400 0.174 0.000 0.808 11 E CB 1.050 30.823 29.700 0.122 0.000 1.093 11 E HN 0.581 nan 8.360 nan 0.000 0.394 12 L N 4.468 125.802 121.223 0.186 0.000 2.446 12 L HA 0.280 4.621 4.340 0.003 0.000 0.268 12 L C -0.727 176.233 176.870 0.150 0.000 0.975 12 L CA -0.858 54.028 54.840 0.076 0.000 0.848 12 L CB 1.457 43.423 42.059 -0.155 0.000 1.225 12 L HN 0.588 nan 8.230 nan 0.000 0.410 13 N N 3.083 121.840 118.700 0.094 0.000 2.671 13 N HA -0.244 4.497 4.740 0.003 0.000 0.261 13 N C 0.800 176.376 175.510 0.109 0.000 1.053 13 N CA 1.300 54.406 53.050 0.093 0.000 0.732 13 N CB -0.730 37.813 38.487 0.093 0.000 0.887 13 N HN 0.902 nan 8.380 nan 0.000 0.546 14 K N -3.640 116.817 120.400 0.094 0.000 3.517 14 K HA -0.283 4.039 4.320 0.003 0.000 0.320 14 K C -0.487 176.173 176.600 0.101 0.000 0.769 14 K CA 2.383 58.718 56.287 0.081 0.000 1.397 14 K CB -1.870 30.664 32.500 0.056 0.000 1.376 14 K HN 0.429 nan 8.250 nan 0.000 0.456 15 T N 2.325 116.973 114.554 0.156 0.000 2.832 15 T HA 0.409 4.760 4.350 0.003 0.000 0.296 15 T C 0.406 175.260 174.700 0.256 0.000 0.968 15 T CA -0.358 61.836 62.100 0.156 0.000 1.107 15 T CB 0.974 69.967 68.868 0.209 0.000 0.916 15 T HN 0.246 nan 8.240 nan 0.000 0.517 16 I N 2.717 123.364 120.570 0.127 0.000 2.519 16 I HA 0.254 4.426 4.170 0.003 0.000 0.287 16 I C -0.795 175.413 176.117 0.152 0.000 1.047 16 I CA -0.530 60.882 61.300 0.187 0.000 1.381 16 I CB 1.007 39.070 38.000 0.104 0.000 1.417 16 I HN 0.733 nan 8.210 nan 0.000 0.540 17 W N 5.231 126.607 121.300 0.128 0.000 2.619 17 W HA 0.412 5.074 4.660 0.003 0.000 0.327 17 W C -0.362 176.201 176.519 0.073 0.000 1.027 17 W CA -0.524 56.939 57.345 0.197 0.000 1.233 17 W CB 0.993 30.538 29.460 0.142 0.000 1.370 17 W HN 0.348 nan 8.180 nan 0.000 0.453 18 E N 3.071 123.427 120.200 0.259 0.000 2.141 18 E HA 0.448 4.799 4.350 0.003 0.000 0.259 18 E C -0.611 176.019 176.600 0.049 0.000 0.883 18 E CA -0.761 55.713 56.400 0.124 0.000 0.744 18 E CB 1.594 31.391 29.700 0.162 0.000 1.150 18 E HN 0.292 nan 8.360 nan 0.000 0.420 19 V N 0.400 120.238 119.914 -0.127 0.000 3.001 19 V HA 0.682 4.804 4.120 0.003 0.000 0.314 19 V C -2.844 172.845 176.094 -0.674 0.000 1.099 19 V CA -3.191 58.884 62.300 -0.375 0.000 0.989 19 V CB 1.888 33.584 31.823 -0.210 0.000 1.040 19 V HN 0.310 nan 8.190 nan 0.000 0.434 20 P HA 0.220 nan 4.420 nan 0.000 0.269 20 P C 0.472 177.620 177.300 -0.253 0.000 1.215 20 P CA 0.134 62.657 63.100 -0.962 0.000 0.780 20 P CB 0.458 31.560 31.700 -0.997 0.000 0.898 21 E N 1.521 121.661 120.200 -0.100 0.000 2.265 21 E HA -0.241 4.111 4.350 0.003 0.000 0.196 21 E C 1.828 178.382 176.600 -0.078 0.000 0.996 21 E CA 0.725 57.148 56.400 0.038 0.000 0.832 21 E CB -0.161 29.505 29.700 -0.056 0.000 0.756 21 E HN 0.444 nan 8.360 nan 0.000 0.491 22 R N 0.198 120.545 120.500 -0.254 0.000 2.159 22 R HA -0.146 4.195 4.340 0.003 0.000 0.237 22 R C 0.160 176.232 176.300 -0.380 0.000 1.131 22 R CA 1.087 56.958 56.100 -0.380 0.000 0.982 22 R CB -0.465 29.485 30.300 -0.584 0.000 0.868 22 R HN 0.084 nan 8.270 nan 0.000 0.453 23 Y N 1.754 122.044 120.300 -0.017 0.000 2.404 23 Y HA 0.323 4.874 4.550 0.003 0.000 0.344 23 Y C 0.144 176.140 175.900 0.160 0.000 0.970 23 Y CA -1.005 57.120 58.100 0.042 0.000 1.180 23 Y CB 1.061 39.528 38.460 0.012 0.000 1.138 23 Y HN 0.022 nan 8.280 nan 0.000 0.510 24 Q N 2.039 122.014 119.800 0.291 0.000 2.359 24 Q HA 0.315 4.657 4.340 0.003 0.000 0.275 24 Q C -0.210 175.918 176.000 0.214 0.000 1.082 24 Q CA -0.877 55.067 55.803 0.235 0.000 0.849 24 Q CB 1.691 30.524 28.738 0.159 0.000 1.377 24 Q HN 0.737 nan 8.270 nan 0.000 0.452 25 N N 0.302 119.089 118.700 0.144 0.000 2.738 25 N HA -0.196 4.545 4.740 0.003 0.000 0.249 25 N C -0.853 174.696 175.510 0.065 0.000 1.047 25 N CA 0.317 53.419 53.050 0.086 0.000 0.707 25 N CB -1.426 37.100 38.487 0.064 0.000 0.937 25 N HN 0.375 nan 8.380 nan 0.000 0.545 26 L N 0.399 121.650 121.223 0.047 0.000 2.490 26 L HA 0.163 4.504 4.340 0.003 0.000 0.274 26 L C 0.965 177.765 176.870 -0.117 0.000 1.201 26 L CA 0.983 55.779 54.840 -0.073 0.000 0.869 26 L CB 0.917 42.864 42.059 -0.188 0.000 1.123 26 L HN 0.285 nan 8.230 nan 0.000 0.484 27 S N 4.547 120.162 115.700 -0.140 0.000 2.677 27 S HA 0.602 5.074 4.470 0.003 0.000 0.283 27 S C -2.718 171.798 174.600 -0.139 0.000 1.159 27 S CA -1.410 56.724 58.200 -0.111 0.000 1.001 27 S CB 1.387 64.559 63.200 -0.047 0.000 1.032 27 S HN 0.241 nan 8.310 nan 0.000 0.487 28 P HA 0.063 nan 4.420 nan 0.000 0.264 28 P C 0.692 177.965 177.300 -0.045 0.000 1.193 28 P CA -0.162 62.876 63.100 -0.103 0.000 0.763 28 P CB 0.642 32.306 31.700 -0.059 0.000 0.810 29 V N 0.574 120.475 119.914 -0.023 0.000 3.556 29 V HA 0.636 4.757 4.120 0.003 0.000 0.287 29 V C 0.651 176.750 176.094 0.008 0.000 1.422 29 V CA 0.686 62.984 62.300 -0.003 0.000 1.038 29 V CB -0.327 31.497 31.823 0.002 0.000 0.850 29 V HN 0.769 nan 8.190 nan 0.000 0.437 30 G N -0.023 108.789 108.800 0.019 0.000 2.346 30 G HA2 0.213 4.175 3.960 0.003 0.000 0.294 30 G HA3 0.213 4.175 3.960 0.003 0.000 0.294 30 G C -0.849 174.068 174.900 0.028 0.000 1.294 30 G CA -0.213 44.899 45.100 0.020 0.000 0.962 30 G HN 0.411 nan 8.290 nan 0.000 0.508 31 S N -0.490 115.214 115.700 0.007 0.000 2.586 31 S HA 0.744 5.216 4.470 0.003 0.000 0.274 31 S C 0.775 175.353 174.600 -0.037 0.000 1.281 31 S CA 0.279 58.474 58.200 -0.008 0.000 1.035 31 S CB 1.370 64.556 63.200 -0.024 0.000 0.962 31 S HN 1.463 nan 8.310 nan 0.000 0.512 32 G N 0.209 108.974 108.800 -0.059 0.000 3.016 32 G HA2 0.649 4.610 3.960 0.003 0.000 0.270 32 G HA3 0.649 4.610 3.960 0.003 0.000 0.270 32 G C -0.782 174.001 174.900 -0.196 0.000 1.352 32 G CA -0.904 44.130 45.100 -0.109 0.000 1.060 32 G HN 0.901 nan 8.290 nan 0.000 0.538 33 A N -0.957 121.681 122.820 -0.303 0.000 2.444 33 A HA 0.505 4.826 4.320 0.003 0.000 0.273 33 A C -0.141 177.126 177.584 -0.528 0.000 1.136 33 A CA 0.033 51.701 52.037 -0.616 0.000 0.799 33 A CB -1.245 17.295 19.000 -0.766 0.000 1.081 33 A HN 1.344 nan 8.150 nan 0.000 0.509 34 Y N -0.117 120.108 120.300 -0.126 0.000 4.177 34 Y HA -0.247 4.304 4.550 0.002 0.000 0.227 34 Y C 1.001 176.809 175.900 -0.154 0.000 1.154 34 Y CA 0.585 58.599 58.100 -0.143 0.000 1.887 34 Y CB -1.661 36.694 38.460 -0.175 0.000 1.594 34 Y HN 1.386 nan 8.280 nan 0.000 0.668 35 G N -1.200 107.571 108.800 -0.048 0.000 2.428 35 G HA2 0.560 4.521 3.960 0.003 0.000 0.304 35 G HA3 0.560 4.521 3.960 0.003 0.000 0.304 35 G C -1.445 173.422 174.900 -0.055 0.000 1.303 35 G CA -0.293 44.752 45.100 -0.092 0.000 0.825 35 G HN 0.058 nan 8.290 nan 0.000 0.484 36 S N -1.480 114.203 115.700 -0.029 0.000 2.568 36 S HA 0.773 5.245 4.470 0.003 0.000 0.302 36 S C -0.476 174.278 174.600 0.257 0.000 1.082 36 S CA -0.501 57.773 58.200 0.123 0.000 1.009 36 S CB 1.814 65.163 63.200 0.249 0.000 1.069 36 S HN 0.795 nan 8.310 nan 0.000 0.500 37 V N 1.702 121.760 119.914 0.239 0.000 2.540 37 V HA 0.499 4.620 4.120 0.003 0.000 0.302 37 V C -0.498 175.662 176.094 0.110 0.000 1.035 37 V CA -0.678 61.747 62.300 0.208 0.000 0.873 37 V CB 1.344 33.215 31.823 0.081 0.000 0.992 37 V HN 0.968 nan 8.190 nan 0.000 0.428 38 C N 3.564 122.875 119.300 0.019 0.000 2.456 38 C HA 0.849 5.311 4.460 0.003 0.000 0.325 38 C C 0.796 175.739 174.990 -0.078 0.000 1.217 38 C CA -0.693 58.206 59.018 -0.198 0.000 1.687 38 C CB 1.277 28.635 27.740 -0.637 0.000 2.270 38 C HN 1.032 nan 8.230 nan 0.000 0.499 39 A N 2.299 125.084 122.820 -0.060 0.000 2.354 39 A HA 0.813 5.134 4.320 0.003 0.000 0.269 39 A C 0.006 177.594 177.584 0.006 0.000 1.109 39 A CA 0.140 52.175 52.037 -0.004 0.000 0.800 39 A CB 0.359 19.368 19.000 0.015 0.000 1.045 39 A HN 1.504 nan 8.150 nan 0.000 0.489 40 A N 0.861 123.720 122.820 0.066 0.000 2.594 40 A HA 0.691 5.012 4.320 0.003 0.000 0.291 40 A C -1.313 176.404 177.584 0.220 0.000 1.105 40 A CA -0.472 51.645 52.037 0.134 0.000 0.694 40 A CB 0.842 19.923 19.000 0.134 0.000 1.291 40 A HN 1.375 nan 8.150 nan 0.000 0.410 41 F N 1.367 121.384 119.950 0.112 0.000 2.415 41 F HA 0.518 5.047 4.527 0.003 0.000 0.348 41 F C -0.242 175.638 175.800 0.134 0.000 1.119 41 F CA -0.573 57.487 58.000 0.100 0.000 1.069 41 F CB 1.251 40.283 39.000 0.053 0.000 1.124 41 F HN 0.535 nan 8.300 nan 0.000 0.472 42 D N 4.062 124.142 120.400 -0.533 0.000 2.411 42 D HA 0.084 4.726 4.640 0.003 0.000 0.225 42 D C 1.238 177.105 176.300 -0.723 0.000 1.156 42 D CA 0.083 53.832 54.000 -0.419 0.000 0.874 42 D CB 1.192 41.877 40.800 -0.193 0.000 1.034 42 D HN 0.698 nan 8.370 nan 0.000 0.502 43 T N 1.199 115.533 114.554 -0.368 0.000 2.962 43 T HA -0.165 4.187 4.350 0.003 0.000 0.270 43 T C 1.668 176.280 174.700 -0.147 0.000 1.088 43 T CA 0.993 63.025 62.100 -0.113 0.000 1.127 43 T CB 0.035 68.928 68.868 0.042 0.000 0.883 43 T HN 0.379 nan 8.240 nan 0.000 0.493 44 K N 1.450 121.716 120.400 -0.225 0.000 2.031 44 K HA -0.082 4.240 4.320 0.003 0.000 0.205 44 K C 2.397 178.918 176.600 -0.130 0.000 1.049 44 K CA 1.741 57.931 56.287 -0.163 0.000 0.939 44 K CB -0.280 32.108 32.500 -0.187 0.000 0.717 44 K HN 0.542 nan 8.250 nan 0.000 0.438 45 T N -3.907 110.545 114.554 -0.169 0.000 3.037 45 T HA 0.221 4.572 4.350 0.003 0.000 0.251 45 T C 1.325 175.948 174.700 -0.128 0.000 1.079 45 T CA 0.443 62.474 62.100 -0.115 0.000 1.067 45 T CB 0.429 69.246 68.868 -0.086 0.000 0.948 45 T HN 0.404 nan 8.240 nan 0.000 0.496 46 G N 1.471 110.115 108.800 -0.259 0.000 2.168 46 G HA2 -0.220 3.742 3.960 0.003 0.000 0.263 46 G HA3 -0.220 3.742 3.960 0.003 0.000 0.263 46 G C -0.059 174.676 174.900 -0.275 0.000 0.977 46 G CA 0.350 45.302 45.100 -0.245 0.000 0.659 46 G HN 0.641 nan 8.290 nan 0.000 0.533 47 L N 0.297 121.334 121.223 -0.309 0.000 2.375 47 L HA 0.482 4.823 4.340 0.003 0.000 0.271 47 L C 1.258 178.030 176.870 -0.164 0.000 1.107 47 L CA -0.925 53.839 54.840 -0.127 0.000 0.806 47 L CB 0.789 42.817 42.059 -0.051 0.000 1.146 47 L HN 0.059 nan 8.230 nan 0.000 0.447 48 R N 2.050 122.577 120.500 0.044 0.000 2.347 48 R HA 0.385 4.727 4.340 0.003 0.000 0.304 48 R C -0.577 175.767 176.300 0.075 0.000 1.072 48 R CA -0.300 55.865 56.100 0.108 0.000 0.980 48 R CB 1.160 31.559 30.300 0.166 0.000 0.986 48 R HN 0.506 nan 8.270 nan 0.000 0.448 49 V N -0.810 119.144 119.914 0.066 0.000 3.046 49 V HA 0.894 5.015 4.120 0.003 0.000 0.316 49 V C -0.504 175.611 176.094 0.035 0.000 1.104 49 V CA -1.172 61.151 62.300 0.038 0.000 1.006 49 V CB 2.027 33.865 31.823 0.026 0.000 1.058 49 V HN 0.775 nan 8.190 nan 0.000 0.440 50 A N 2.077 124.908 122.820 0.018 0.000 2.303 50 A HA 0.836 5.158 4.320 0.003 0.000 0.320 50 A C -0.658 176.928 177.584 0.004 0.000 1.192 50 A CA -0.637 51.412 52.037 0.019 0.000 0.821 50 A CB 1.355 20.373 19.000 0.030 0.000 1.188 50 A HN 1.342 nan 8.150 nan 0.000 0.492 51 V N 2.959 122.900 119.914 0.044 0.000 2.384 51 V HA 0.378 4.499 4.120 0.003 0.000 0.287 51 V C 0.139 176.373 176.094 0.233 0.000 1.020 51 V CA -0.617 61.748 62.300 0.107 0.000 0.850 51 V CB 1.329 33.276 31.823 0.207 0.000 0.987 51 V HN 0.911 nan 8.190 nan 0.000 0.436 52 K N 4.445 124.901 120.400 0.092 0.000 2.211 52 K HA 0.421 4.743 4.320 0.003 0.000 0.275 52 K C -0.272 176.230 176.600 -0.162 0.000 1.024 52 K CA -0.615 55.692 56.287 0.033 0.000 0.887 52 K CB 0.957 33.423 32.500 -0.057 0.000 1.084 52 K HN 0.628 nan 8.250 nan 0.000 0.463 53 K N 6.533 126.705 120.400 -0.379 0.000 2.253 53 K HA 0.205 4.526 4.320 0.003 0.000 0.277 53 K C -0.494 175.757 176.600 -0.582 0.000 1.053 53 K CA -0.530 55.228 56.287 -0.881 0.000 0.892 53 K CB 0.540 32.123 32.500 -1.529 0.000 1.102 53 K HN 0.643 nan 8.250 nan 0.000 0.469 54 L N 3.580 124.488 121.223 -0.525 0.000 2.490 54 L HA 0.030 4.371 4.340 0.003 0.000 0.274 54 L C 0.407 177.054 176.870 -0.372 0.000 1.201 54 L CA -0.050 54.573 54.840 -0.362 0.000 0.869 54 L CB 0.797 42.648 42.059 -0.347 0.000 1.123 54 L HN 0.704 nan 8.230 nan 0.000 0.484 55 S N 3.546 119.100 115.700 -0.243 0.000 2.452 55 S HA 0.397 4.869 4.470 0.003 0.000 0.284 55 S C 0.152 174.640 174.600 -0.186 0.000 1.171 55 S CA -0.953 57.120 58.200 -0.211 0.000 1.064 55 S CB 1.167 64.290 63.200 -0.130 0.000 0.967 55 S HN 0.682 nan 8.310 nan 0.000 0.484 56 R N 0.710 121.072 120.500 -0.231 0.000 3.205 56 R HA -0.107 4.235 4.340 0.003 0.000 0.249 56 R C -2.047 174.067 176.300 -0.309 0.000 0.937 56 R CA 0.463 56.415 56.100 -0.246 0.000 0.641 56 R CB -1.853 28.312 30.300 -0.225 0.000 1.114 56 R HN 0.584 nan 8.270 nan 0.000 0.451 57 P HA -0.174 nan 4.420 nan 0.000 0.219 57 P C 0.456 177.226 177.300 -0.883 0.000 1.146 57 P CA 1.454 64.082 63.100 -0.788 0.000 0.808 57 P CB 0.072 31.033 31.700 -1.232 0.000 0.779 58 F N -0.910 118.936 119.950 -0.175 0.000 2.908 58 F HA 0.357 4.886 4.527 0.002 0.000 0.328 58 F C 2.179 177.873 175.800 -0.176 0.000 1.211 58 F CA -0.558 57.356 58.000 -0.143 0.000 1.291 58 F CB -0.066 38.836 39.000 -0.164 0.000 0.962 58 F HN -0.161 nan 8.300 nan 0.000 0.505 59 Q N 1.277 120.943 119.800 -0.223 0.000 2.119 59 Q HA -0.061 4.280 4.340 0.003 0.000 0.201 59 Q C 0.717 176.577 176.000 -0.233 0.000 0.972 59 Q CA 1.328 56.912 55.803 -0.366 0.000 0.847 59 Q CB 0.394 28.613 28.738 -0.866 0.000 0.903 59 Q HN 0.466 nan 8.270 nan 0.000 0.433 60 S N -2.445 113.177 115.700 -0.130 0.000 2.688 60 S HA 0.284 4.755 4.470 0.003 0.000 0.275 60 S C 0.671 175.332 174.600 0.100 0.000 1.175 60 S CA -0.845 57.366 58.200 0.019 0.000 0.818 60 S CB 0.162 63.407 63.200 0.074 0.000 1.157 60 S HN 0.082 nan 8.310 nan 0.000 0.482 61 I N 1.119 121.754 120.570 0.109 0.000 2.208 61 I HA -0.132 4.040 4.170 0.003 0.000 0.245 61 I C 2.180 178.306 176.117 0.015 0.000 1.097 61 I CA 1.273 62.655 61.300 0.137 0.000 1.363 61 I CB -1.206 36.893 38.000 0.165 0.000 1.051 61 I HN 0.605 nan 8.210 nan 0.000 0.413 62 I N 0.246 120.822 120.570 0.009 0.000 2.179 62 I HA -0.289 3.882 4.170 0.003 0.000 0.242 62 I C 2.606 178.605 176.117 -0.197 0.000 1.088 62 I CA 1.687 62.925 61.300 -0.103 0.000 1.357 62 I CB -1.562 36.379 38.000 -0.099 0.000 1.051 62 I HN 0.275 nan 8.210 nan 0.000 0.409 63 H N 0.872 119.816 119.070 -0.210 0.000 2.326 63 H HA -0.006 4.551 4.556 0.003 0.000 0.301 63 H C 2.298 177.473 175.328 -0.254 0.000 1.081 63 H CA 1.668 57.549 56.048 -0.279 0.000 1.334 63 H CB -0.387 29.232 29.762 -0.239 0.000 1.385 63 H HN 0.324 nan 8.280 nan 0.000 0.504 64 A N 0.967 123.804 122.820 0.028 0.000 1.883 64 A HA -0.257 4.064 4.320 0.003 0.000 0.217 64 A C 2.190 179.706 177.584 -0.113 0.000 1.186 64 A CA 2.038 54.160 52.037 0.143 0.000 0.624 64 A CB -0.519 18.689 19.000 0.347 0.000 0.822 64 A HN 0.405 nan 8.150 nan 0.000 0.444 65 K N -0.592 119.486 120.400 -0.536 0.000 2.097 65 K HA -0.131 4.190 4.320 0.003 0.000 0.205 65 K C 2.324 178.682 176.600 -0.403 0.000 1.050 65 K CA 1.313 57.019 56.287 -0.968 0.000 0.938 65 K CB -0.172 31.595 32.500 -1.222 0.000 0.718 65 K HN 0.451 nan 8.250 nan 0.000 0.442 66 R N -0.020 120.287 120.500 -0.323 0.000 2.092 66 R HA -0.096 4.246 4.340 0.003 0.000 0.231 66 R C 1.750 177.931 176.300 -0.198 0.000 1.119 66 R CA 1.923 57.856 56.100 -0.277 0.000 0.970 66 R CB -0.275 29.727 30.300 -0.496 0.000 0.864 66 R HN 0.163 nan 8.270 nan 0.000 0.440 67 T N 0.201 114.640 114.554 -0.193 0.000 2.708 67 T HA -0.204 4.147 4.350 0.003 0.000 0.266 67 T C 1.348 176.048 174.700 0.001 0.000 1.037 67 T CA 1.616 63.636 62.100 -0.134 0.000 1.146 67 T CB -0.515 68.207 68.868 -0.242 0.000 0.865 67 T HN 0.366 nan 8.240 nan 0.000 0.435 68 Y N 2.339 122.602 120.300 -0.062 0.000 2.128 68 Y HA -0.176 4.376 4.550 0.002 0.000 0.284 68 Y C 2.692 178.497 175.900 -0.159 0.000 1.154 68 Y CA 1.699 59.765 58.100 -0.057 0.000 1.149 68 Y CB -0.363 38.078 38.460 -0.031 0.000 0.976 68 Y HN -0.012 nan 8.280 nan 0.000 0.505 69 R N 0.467 120.868 120.500 -0.165 0.000 2.112 69 R HA -0.286 4.056 4.340 0.003 0.000 0.242 69 R C 2.379 178.653 176.300 -0.043 0.000 1.137 69 R CA 2.310 58.391 56.100 -0.032 0.000 0.944 69 R CB -0.574 29.835 30.300 0.182 0.000 0.857 69 R HN 0.612 nan 8.270 nan 0.000 0.435 70 E N -0.044 120.118 120.200 -0.062 0.000 2.072 70 E HA -0.205 4.147 4.350 0.003 0.000 0.191 70 E C 2.043 178.590 176.600 -0.089 0.000 0.985 70 E CA 1.088 57.440 56.400 -0.079 0.000 0.801 70 E CB -0.094 29.563 29.700 -0.071 0.000 0.750 70 E HN 0.296 nan 8.360 nan 0.000 0.452 71 L N 1.395 122.556 121.223 -0.103 0.000 2.017 71 L HA -0.146 4.195 4.340 0.003 0.000 0.208 71 L C 2.251 179.076 176.870 -0.075 0.000 1.073 71 L CA 1.696 56.485 54.840 -0.085 0.000 0.745 71 L CB -0.523 41.505 42.059 -0.051 0.000 0.894 71 L HN 0.038 nan 8.230 nan 0.000 0.432 72 R N -0.326 120.058 120.500 -0.194 0.000 2.091 72 R HA -0.136 4.205 4.340 0.003 0.000 0.238 72 R C 2.312 178.701 176.300 0.148 0.000 1.136 72 R CA 1.738 57.788 56.100 -0.083 0.000 0.959 72 R CB -1.073 29.036 30.300 -0.318 0.000 0.856 72 R HN 0.431 nan 8.270 nan 0.000 0.437 73 L N 0.357 121.632 121.223 0.086 0.000 2.027 73 L HA -0.152 4.190 4.340 0.003 0.000 0.206 73 L C 2.510 179.476 176.870 0.159 0.000 1.074 73 L CA 1.118 55.988 54.840 0.051 0.000 0.745 73 L CB -0.439 41.647 42.059 0.044 0.000 0.898 73 L HN 0.109 nan 8.230 nan 0.000 0.433 74 L N -0.543 120.741 121.223 0.101 0.000 2.093 74 L HA -0.199 4.142 4.340 0.003 0.000 0.208 74 L C 2.534 179.511 176.870 0.178 0.000 1.085 74 L CA 1.221 56.142 54.840 0.134 0.000 0.755 74 L CB -0.401 41.673 42.059 0.024 0.000 0.904 74 L HN 0.198 nan 8.230 nan 0.000 0.435 75 K N -1.283 119.224 120.400 0.179 0.000 2.211 75 K HA -0.180 4.142 4.320 0.003 0.000 0.203 75 K C 2.069 178.818 176.600 0.248 0.000 1.050 75 K CA 0.788 57.224 56.287 0.249 0.000 0.945 75 K CB -0.144 32.505 32.500 0.249 0.000 0.732 75 K HN 0.380 nan 8.250 nan 0.000 0.451 76 H N -0.166 118.995 119.070 0.151 0.000 2.448 76 H HA 0.089 4.647 4.556 0.003 0.000 0.292 76 H C 0.162 175.585 175.328 0.159 0.000 1.035 76 H CA 0.445 56.574 56.048 0.136 0.000 1.349 76 H CB 0.441 30.226 29.762 0.039 0.000 1.425 76 H HN -0.019 nan 8.280 nan 0.000 0.539 77 M N 2.383 122.113 119.600 0.216 0.000 2.156 77 M HA 0.134 4.615 4.480 0.003 0.000 0.345 77 M C -0.466 175.913 176.300 0.131 0.000 1.398 77 M CA 0.528 55.970 55.300 0.236 0.000 1.148 77 M CB 0.498 33.230 32.600 0.220 0.000 1.663 77 M HN 0.040 nan 8.290 nan 0.000 0.464 78 K N 3.266 123.713 120.400 0.079 0.000 2.592 78 K HA 0.438 4.759 4.320 0.003 0.000 0.212 78 K C -1.121 175.332 176.600 -0.245 0.000 1.013 78 K CA -0.397 55.871 56.287 -0.032 0.000 1.034 78 K CB 1.246 33.751 32.500 0.009 0.000 1.292 78 K HN 0.654 nan 8.250 nan 0.000 0.521 79 H N -0.214 118.596 119.070 -0.433 0.000 3.085 79 H HA 0.111 4.668 4.556 0.003 0.000 0.356 79 H C 0.209 175.344 175.328 -0.322 0.000 1.178 79 H CA -0.445 55.254 56.048 -0.582 0.000 1.214 79 H CB 1.554 30.600 29.762 -1.194 0.000 1.881 79 H HN 0.392 nan 8.280 nan 0.000 0.538 80 E N 1.943 121.819 120.200 -0.540 0.000 2.209 80 E HA -0.180 4.171 4.350 0.003 0.000 0.196 80 E C 0.180 176.716 176.600 -0.106 0.000 0.993 80 E CA 1.449 57.678 56.400 -0.284 0.000 0.819 80 E CB 0.061 29.573 29.700 -0.314 0.000 0.745 80 E HN 0.556 nan 8.360 nan 0.000 0.477 81 N N -0.456 118.302 118.700 0.097 0.000 2.238 81 N HA 0.091 4.832 4.740 0.003 0.000 0.222 81 N C -1.310 174.198 175.510 -0.004 0.000 1.133 81 N CA -0.235 52.840 53.050 0.043 0.000 0.854 81 N CB 1.423 39.917 38.487 0.012 0.000 1.041 81 N HN -0.167 nan 8.380 nan 0.000 0.510 82 V N 1.286 121.202 119.914 0.003 0.000 2.638 82 V HA 0.318 4.439 4.120 0.003 0.000 0.306 82 V C -0.041 176.104 176.094 0.086 0.000 1.052 82 V CA -0.991 61.290 62.300 -0.032 0.000 0.885 82 V CB 2.269 33.952 31.823 -0.233 0.000 0.999 82 V HN 0.105 nan 8.190 nan 0.000 0.424 83 I N 3.717 124.417 120.570 0.216 0.000 2.668 83 I HA 0.279 4.450 4.170 0.003 0.000 0.285 83 I C 0.993 177.258 176.117 0.246 0.000 1.168 83 I CA 1.147 62.579 61.300 0.221 0.000 1.424 83 I CB 0.612 38.735 38.000 0.205 0.000 1.377 83 I HN 0.840 nan 8.210 nan 0.000 0.560 84 G N 6.614 115.530 108.800 0.195 0.000 2.714 84 G HA2 0.579 4.541 3.960 0.003 0.000 0.292 84 G HA3 0.579 4.541 3.960 0.003 0.000 0.292 84 G C -1.046 173.942 174.900 0.148 0.000 1.308 84 G CA -0.752 44.459 45.100 0.184 0.000 0.964 84 G HN 0.458 nan 8.290 nan 0.000 0.484 85 L N 1.314 122.630 121.223 0.155 0.000 2.260 85 L HA 0.311 4.653 4.340 0.003 0.000 0.289 85 L C 0.977 177.966 176.870 0.198 0.000 1.057 85 L CA -0.460 54.445 54.840 0.109 0.000 0.811 85 L CB 1.319 43.427 42.059 0.082 0.000 1.184 85 L HN 0.494 nan 8.230 nan 0.000 0.429 86 L N 2.571 123.846 121.223 0.087 0.000 2.209 86 L HA 0.120 4.462 4.340 0.003 0.000 0.207 86 L C 0.155 177.185 176.870 0.267 0.000 1.094 86 L CA 0.776 55.693 54.840 0.128 0.000 0.790 86 L CB 0.107 42.136 42.059 -0.050 0.000 0.932 86 L HN 0.628 nan 8.230 nan 0.000 0.447 87 D N -2.036 118.392 120.400 0.046 0.000 2.648 87 D HA 0.394 5.036 4.640 0.003 0.000 0.244 87 D C -1.661 174.421 176.300 -0.363 0.000 1.244 87 D CA -0.205 53.775 54.000 -0.032 0.000 0.772 87 D CB 2.616 43.596 40.800 0.299 0.000 1.379 87 D HN -0.284 nan 8.370 nan 0.000 0.428 88 V N 2.894 122.551 119.914 -0.428 0.000 2.851 88 V HA 0.888 5.009 4.120 0.003 0.000 0.307 88 V C -1.700 174.406 176.094 0.021 0.000 1.129 88 V CA -0.486 61.625 62.300 -0.315 0.000 0.932 88 V CB 1.239 32.799 31.823 -0.437 0.000 1.024 88 V HN 0.540 nan 8.190 nan 0.000 0.426 89 F N 2.561 122.572 119.950 0.101 0.000 2.662 89 F HA 0.925 5.454 4.527 0.003 0.000 0.312 89 F C -0.745 175.263 175.800 0.346 0.000 1.113 89 F CA -0.602 57.527 58.000 0.216 0.000 0.951 89 F CB 1.766 40.910 39.000 0.240 0.000 1.344 89 F HN 0.587 nan 8.300 nan 0.000 0.462 90 T N 1.081 116.031 114.554 0.660 0.000 2.933 90 T HA 0.484 4.836 4.350 0.003 0.000 0.305 90 T C -2.391 172.487 174.700 0.297 0.000 1.092 90 T CA -1.758 60.685 62.100 0.572 0.000 1.008 90 T CB 1.945 71.173 68.868 0.600 0.000 1.102 90 T HN 0.546 nan 8.240 nan 0.000 0.469 91 P HA 0.163 nan 4.420 nan 0.000 0.226 91 P C 0.435 177.538 177.300 -0.327 0.000 1.153 91 P CA 0.139 62.775 63.100 -0.773 0.000 0.777 91 P CB -0.227 31.173 31.700 -0.500 0.000 0.794 92 A N 0.848 123.677 122.820 0.015 0.000 2.511 92 A HA 0.047 4.369 4.320 0.003 0.000 0.242 92 A C 1.437 179.074 177.584 0.088 0.000 1.069 92 A CA -0.056 52.037 52.037 0.094 0.000 0.763 92 A CB -0.256 18.909 19.000 0.275 0.000 1.001 92 A HN 0.034 nan 8.150 nan 0.000 0.498 93 R N 0.436 120.967 120.500 0.051 0.000 2.312 93 R HA 0.111 4.453 4.340 0.003 0.000 0.205 93 R C -0.017 176.339 176.300 0.093 0.000 0.904 93 R CA 0.964 57.105 56.100 0.069 0.000 1.052 93 R CB 0.049 30.369 30.300 0.034 0.000 1.014 93 R HN 0.912 nan 8.270 nan 0.000 0.503 94 S N -1.828 113.895 115.700 0.039 0.000 2.596 94 S HA 0.122 4.594 4.470 0.003 0.000 0.270 94 S C 0.303 174.663 174.600 -0.400 0.000 1.155 94 S CA -0.943 57.215 58.200 -0.069 0.000 0.827 94 S CB 1.107 64.275 63.200 -0.054 0.000 1.130 94 S HN 0.003 nan 8.310 nan 0.000 0.467 95 L N 1.702 122.500 121.223 -0.707 0.000 2.013 95 L HA -0.095 4.246 4.340 0.003 0.000 0.212 95 L C 2.656 179.324 176.870 -0.337 0.000 1.073 95 L CA 2.589 56.911 54.840 -0.863 0.000 0.753 95 L CB -1.081 40.636 42.059 -0.570 0.000 0.890 95 L HN 0.925 nan 8.230 nan 0.000 0.432 96 E N -0.197 119.880 120.200 -0.206 0.000 2.153 96 E HA -0.313 4.039 4.350 0.003 0.000 0.194 96 E C 1.758 178.309 176.600 -0.083 0.000 0.988 96 E CA 1.586 57.913 56.400 -0.121 0.000 0.811 96 E CB -0.647 29.002 29.700 -0.086 0.000 0.746 96 E HN 0.830 nan 8.360 nan 0.000 0.466 97 E N 0.173 120.334 120.200 -0.065 0.000 2.489 97 E HA 0.005 4.357 4.350 0.003 0.000 0.193 97 E C -0.353 176.283 176.600 0.059 0.000 1.057 97 E CA -0.451 55.941 56.400 -0.013 0.000 0.866 97 E CB -0.185 29.511 29.700 -0.006 0.000 0.916 97 E HN 0.205 nan 8.360 nan 0.000 0.500 98 F N 1.142 120.998 119.950 -0.157 0.000 2.434 98 F HA 0.224 4.753 4.527 0.003 0.000 0.358 98 F C 0.011 175.816 175.800 0.008 0.000 1.136 98 F CA 0.000 57.950 58.000 -0.083 0.000 1.157 98 F CB 0.356 39.212 39.000 -0.241 0.000 1.167 98 F HN -0.053 nan 8.300 nan 0.000 0.539 99 N N 2.893 121.516 118.700 -0.128 0.000 2.082 99 N HA 0.102 4.843 4.740 0.003 0.000 0.228 99 N C -1.650 173.789 175.510 -0.117 0.000 1.341 99 N CA -0.277 52.710 53.050 -0.104 0.000 0.873 99 N CB 0.551 39.013 38.487 -0.042 0.000 1.137 99 N HN 0.423 nan 8.380 nan 0.000 0.505 100 D N 0.395 120.735 120.400 -0.101 0.000 2.857 100 D HA 0.358 5.000 4.640 0.003 0.000 0.227 100 D C -1.099 175.220 176.300 0.031 0.000 1.192 100 D CA -0.280 53.655 54.000 -0.109 0.000 0.857 100 D CB 3.173 43.965 40.800 -0.014 0.000 1.645 100 D HN -0.299 nan 8.370 nan 0.000 0.482 101 V N 2.204 122.006 119.914 -0.187 0.000 2.588 101 V HA 0.414 4.536 4.120 0.003 0.000 0.304 101 V C -1.273 174.589 176.094 -0.388 0.000 1.042 101 V CA -0.685 61.566 62.300 -0.082 0.000 0.877 101 V CB 1.487 33.265 31.823 -0.075 0.000 0.996 101 V HN 0.420 nan 8.190 nan 0.000 0.425 102 Y N 4.678 124.727 120.300 -0.418 0.000 2.376 102 Y HA 0.744 5.296 4.550 0.003 0.000 0.340 102 Y C -0.222 175.280 175.900 -0.663 0.000 0.965 102 Y CA -0.766 56.933 58.100 -0.667 0.000 1.078 102 Y CB 1.900 39.607 38.460 -1.256 0.000 1.193 102 Y HN 0.437 nan 8.280 nan 0.000 0.452 103 L N 4.157 125.201 121.223 -0.298 0.000 2.362 103 L HA 0.817 5.158 4.340 0.003 0.000 0.275 103 L C -1.005 175.762 176.870 -0.171 0.000 0.998 103 L CA -1.079 53.617 54.840 -0.240 0.000 0.820 103 L CB 1.791 43.740 42.059 -0.183 0.000 1.270 103 L HN 0.287 nan 8.230 nan 0.000 0.415 104 V N 1.284 121.105 119.914 -0.155 0.000 2.604 104 V HA 0.724 4.846 4.120 0.003 0.000 0.305 104 V C -0.116 175.935 176.094 -0.072 0.000 1.043 104 V CA -0.340 61.895 62.300 -0.108 0.000 0.888 104 V CB 1.955 33.711 31.823 -0.111 0.000 0.995 104 V HN 0.861 nan 8.190 nan 0.000 0.429 105 T N 1.408 115.930 114.554 -0.054 0.000 2.778 105 T HA 0.510 4.862 4.350 0.003 0.000 0.293 105 T C -0.883 173.784 174.700 -0.056 0.000 1.144 105 T CA -0.586 61.488 62.100 -0.044 0.000 1.010 105 T CB 1.111 70.003 68.868 0.041 0.000 1.325 105 T HN 0.795 nan 8.240 nan 0.000 0.515 106 H N 0.993 120.088 119.070 0.042 0.000 2.928 106 H HA 0.337 4.894 4.556 0.003 0.000 0.338 106 H C 0.072 175.421 175.328 0.035 0.000 1.047 106 H CA -0.283 55.788 56.048 0.039 0.000 1.435 106 H CB 0.226 30.009 29.762 0.034 0.000 1.428 106 H HN 0.228 nan 8.280 nan 0.000 0.590 107 L N 3.838 125.148 121.223 0.145 0.000 2.462 107 L HA 0.085 4.427 4.340 0.003 0.000 0.272 107 L C -0.700 176.227 176.870 0.095 0.000 1.166 107 L CA 0.260 55.159 54.840 0.099 0.000 0.880 107 L CB -0.015 42.097 42.059 0.087 0.000 1.142 107 L HN 0.567 nan 8.230 nan 0.000 0.473 108 M N 4.409 124.051 119.600 0.070 0.000 2.336 108 M HA 0.331 4.813 4.480 0.003 0.000 0.342 108 M C 1.159 177.483 176.300 0.041 0.000 1.128 108 M CA -0.324 55.007 55.300 0.052 0.000 1.016 108 M CB 1.065 33.690 32.600 0.041 0.000 1.665 108 M HN 0.693 nan 8.290 nan 0.000 0.445 109 G N 1.629 110.451 108.800 0.038 0.000 2.464 109 G HA2 0.362 4.324 3.960 0.003 0.000 0.217 109 G HA3 0.362 4.324 3.960 0.003 0.000 0.217 109 G C 0.399 175.314 174.900 0.026 0.000 1.138 109 G CA 0.778 45.898 45.100 0.034 0.000 0.793 109 G HN 0.802 nan 8.290 nan 0.000 0.539 110 A N -0.340 122.493 122.820 0.022 0.000 2.529 110 A HA 0.652 4.974 4.320 0.003 0.000 0.296 110 A C -1.763 175.826 177.584 0.009 0.000 1.205 110 A CA -0.083 51.964 52.037 0.016 0.000 0.671 110 A CB 1.081 20.092 19.000 0.019 0.000 1.301 110 A HN 0.249 nan 8.150 nan 0.000 0.450 111 D N -1.496 118.906 120.400 0.003 0.000 2.566 111 D HA 0.497 5.139 4.640 0.003 0.000 0.254 111 D C 0.334 176.629 176.300 -0.008 0.000 1.090 111 D CA -0.672 53.323 54.000 -0.008 0.000 1.034 111 D CB 0.530 41.321 40.800 -0.016 0.000 1.434 111 D HN 0.271 nan 8.370 nan 0.000 0.509 112 L N -0.237 120.973 121.223 -0.022 0.000 2.291 112 L HA -0.061 4.280 4.340 0.003 0.000 0.214 112 L C 1.830 178.697 176.870 -0.004 0.000 1.120 112 L CA 0.753 55.583 54.840 -0.017 0.000 0.799 112 L CB -0.484 41.552 42.059 -0.038 0.000 0.925 112 L HN 0.497 nan 8.230 nan 0.000 0.446 113 N N 1.008 119.703 118.700 -0.008 0.000 2.084 113 N HA -0.208 4.534 4.740 0.003 0.000 0.190 113 N C 1.415 176.941 175.510 0.027 0.000 1.030 113 N CA 1.823 54.885 53.050 0.019 0.000 0.849 113 N CB -0.252 38.243 38.487 0.014 0.000 1.012 113 N HN 0.351 nan 8.380 nan 0.000 0.423 114 N N -0.430 118.280 118.700 0.016 0.000 2.094 114 N HA -0.142 4.599 4.740 0.003 0.000 0.191 114 N C 1.308 176.829 175.510 0.019 0.000 1.023 114 N CA 1.104 54.165 53.050 0.018 0.000 0.857 114 N CB 0.006 38.501 38.487 0.014 0.000 1.013 114 N HN 0.214 nan 8.380 nan 0.000 0.426 115 I N 0.670 121.250 120.570 0.017 0.000 2.141 115 I HA -0.133 4.039 4.170 0.003 0.000 0.236 115 I C 2.382 178.508 176.117 0.016 0.000 1.071 115 I CA 0.815 62.125 61.300 0.016 0.000 1.345 115 I CB -1.379 36.632 38.000 0.020 0.000 1.066 115 I HN -0.064 nan 8.210 nan 0.000 0.406 116 V N 0.943 120.870 119.914 0.022 0.000 2.282 116 V HA -0.239 3.883 4.120 0.003 0.000 0.249 116 V C 1.393 177.503 176.094 0.028 0.000 1.057 116 V CA 1.185 63.501 62.300 0.026 0.000 1.032 116 V CB -0.942 30.906 31.823 0.042 0.000 0.645 116 V HN 0.323 nan 8.190 nan 0.000 0.447 117 K N 0.686 121.108 120.400 0.037 0.000 2.320 117 K HA -0.054 4.268 4.320 0.003 0.000 0.269 117 K C 0.142 176.757 176.600 0.025 0.000 1.182 117 K CA 0.499 56.809 56.287 0.039 0.000 1.190 117 K CB -1.494 31.033 32.500 0.045 0.000 0.850 117 K HN 0.632 nan 8.250 nan 0.000 0.467 118 C N 2.620 121.932 119.300 0.020 0.000 4.354 118 C HA -0.125 4.336 4.460 0.003 0.000 0.307 118 C C -0.452 174.541 174.990 0.005 0.000 1.318 118 C CA 0.840 59.865 59.018 0.012 0.000 2.060 118 C CB -2.842 24.906 27.740 0.014 0.000 1.283 118 C HN 0.870 nan 8.230 nan 0.000 0.723 119 Q N -0.509 119.291 119.800 -0.000 0.000 2.520 119 Q HA 0.539 4.880 4.340 0.003 0.000 0.237 119 Q C -1.086 174.902 176.000 -0.019 0.000 0.875 119 Q CA -0.297 55.498 55.803 -0.012 0.000 1.028 119 Q CB 0.735 29.465 28.738 -0.013 0.000 1.534 119 Q HN 0.330 nan 8.270 nan 0.000 0.471 120 K N 4.061 124.445 120.400 -0.026 0.000 2.248 120 K HA 0.525 4.846 4.320 0.003 0.000 0.281 120 K C -0.908 175.661 176.600 -0.052 0.000 1.054 120 K CA -0.298 55.975 56.287 -0.024 0.000 0.903 120 K CB 0.548 33.039 32.500 -0.014 0.000 1.077 120 K HN 0.766 nan 8.250 nan 0.000 0.474 121 L N 3.964 125.163 121.223 -0.039 0.000 2.350 121 L HA 0.328 4.669 4.340 0.003 0.000 0.275 121 L C 0.791 177.659 176.870 -0.003 0.000 1.099 121 L CA -0.860 53.941 54.840 -0.064 0.000 0.808 121 L CB 1.124 43.187 42.059 0.008 0.000 1.149 121 L HN 0.784 nan 8.230 nan 0.000 0.442 122 T N -2.700 111.857 114.554 0.006 0.000 2.828 122 T HA 0.014 4.366 4.350 0.003 0.000 0.290 122 T C 0.717 175.517 174.700 0.168 0.000 1.019 122 T CA -0.549 61.615 62.100 0.107 0.000 1.031 122 T CB 1.303 70.276 68.868 0.176 0.000 1.001 122 T HN 0.678 nan 8.240 nan 0.000 0.531 123 D N 0.048 120.537 120.400 0.148 0.000 2.178 123 D HA -0.130 4.512 4.640 0.003 0.000 0.201 123 D C 1.482 177.879 176.300 0.163 0.000 0.980 123 D CA 1.177 55.279 54.000 0.171 0.000 0.842 123 D CB -0.136 40.757 40.800 0.156 0.000 0.948 123 D HN 0.573 nan 8.370 nan 0.000 0.472 124 D N -0.917 119.578 120.400 0.158 0.000 2.117 124 D HA -0.143 4.498 4.640 0.003 0.000 0.197 124 D C 1.801 178.196 176.300 0.157 0.000 0.987 124 D CA 0.992 55.070 54.000 0.129 0.000 0.829 124 D CB -0.376 40.476 40.800 0.087 0.000 0.961 124 D HN 0.444 nan 8.370 nan 0.000 0.460 125 H N -0.100 119.047 119.070 0.127 0.000 2.353 125 H HA -0.051 4.506 4.556 0.003 0.000 0.300 125 H C 2.249 177.666 175.328 0.149 0.000 1.090 125 H CA 0.920 57.058 56.048 0.150 0.000 1.327 125 H CB -0.229 29.601 29.762 0.112 0.000 1.383 125 H HN -0.040 nan 8.280 nan 0.000 0.508 126 V N 0.577 120.649 119.914 0.264 0.000 2.343 126 V HA -0.279 3.843 4.120 0.003 0.000 0.247 126 V C 2.149 178.389 176.094 0.243 0.000 1.051 126 V CA 1.839 64.276 62.300 0.228 0.000 1.036 126 V CB -0.556 31.412 31.823 0.240 0.000 0.654 126 V HN 0.467 nan 8.190 nan 0.000 0.451 127 Q N -0.999 118.891 119.800 0.151 0.000 2.077 127 Q HA -0.249 4.093 4.340 0.003 0.000 0.206 127 Q C 2.191 178.301 176.000 0.184 0.000 0.989 127 Q CA 2.259 58.092 55.803 0.049 0.000 0.853 127 Q CB -0.306 28.366 28.738 -0.109 0.000 0.907 127 Q HN 0.636 nan 8.270 nan 0.000 0.418 128 F N 0.584 120.412 119.950 -0.202 0.000 2.163 128 F HA -0.142 4.387 4.527 0.003 0.000 0.297 128 F C 1.701 177.399 175.800 -0.171 0.000 1.094 128 F CA 0.770 58.459 58.000 -0.517 0.000 1.290 128 F CB -0.187 38.515 39.000 -0.497 0.000 1.017 128 F HN 0.007 nan 8.300 nan 0.000 0.483 129 L N 0.270 121.424 121.223 -0.116 0.000 2.027 129 L HA -0.194 4.148 4.340 0.003 0.000 0.206 129 L C 2.431 179.229 176.870 -0.119 0.000 1.074 129 L CA 1.324 56.054 54.840 -0.184 0.000 0.745 129 L CB -1.381 40.659 42.059 -0.033 0.000 0.898 129 L HN 0.102 nan 8.230 nan 0.000 0.433 130 I N -1.669 118.931 120.570 0.050 0.000 2.315 130 I HA -0.305 3.866 4.170 0.003 0.000 0.248 130 I C 2.504 178.577 176.117 -0.075 0.000 1.117 130 I CA 1.077 62.432 61.300 0.092 0.000 1.404 130 I CB -1.325 36.874 38.000 0.331 0.000 1.071 130 I HN 0.285 nan 8.210 nan 0.000 0.419 131 Y N 2.303 122.466 120.300 -0.228 0.000 2.128 131 Y HA -0.294 4.258 4.550 0.003 0.000 0.284 131 Y C 2.712 178.373 175.900 -0.398 0.000 1.154 131 Y CA 1.983 59.727 58.100 -0.592 0.000 1.149 131 Y CB -0.385 37.857 38.460 -0.364 0.000 0.976 131 Y HN 0.228 nan 8.280 nan 0.000 0.505 132 Q N -0.148 119.399 119.800 -0.422 0.000 2.119 132 Q HA -0.146 4.196 4.340 0.003 0.000 0.201 132 Q C 2.347 178.132 176.000 -0.359 0.000 0.972 132 Q CA 1.918 57.459 55.803 -0.437 0.000 0.847 132 Q CB -0.161 28.307 28.738 -0.449 0.000 0.903 132 Q HN 0.578 nan 8.270 nan 0.000 0.433 133 I N 0.528 120.921 120.570 -0.294 0.000 2.179 133 I HA -0.307 3.865 4.170 0.003 0.000 0.242 133 I C 2.096 178.047 176.117 -0.277 0.000 1.088 133 I CA 1.169 62.329 61.300 -0.233 0.000 1.357 133 I CB -0.228 37.674 38.000 -0.164 0.000 1.051 133 I HN 0.194 nan 8.210 nan 0.000 0.409 134 L N 0.096 121.119 121.223 -0.334 0.000 2.141 134 L HA -0.177 4.164 4.340 0.003 0.000 0.209 134 L C 2.741 179.387 176.870 -0.372 0.000 1.094 134 L CA 1.131 55.771 54.840 -0.334 0.000 0.763 134 L CB -0.525 41.317 42.059 -0.361 0.000 0.908 134 L HN 0.205 nan 8.230 nan 0.000 0.437 135 R N 0.241 120.449 120.500 -0.488 0.000 2.075 135 R HA -0.118 4.224 4.340 0.003 0.000 0.232 135 R C 2.285 178.391 176.300 -0.324 0.000 1.126 135 R CA 1.396 57.265 56.100 -0.385 0.000 0.963 135 R CB -0.440 29.570 30.300 -0.483 0.000 0.858 135 R HN 0.353 nan 8.270 nan 0.000 0.435 136 G N 0.953 109.540 108.800 -0.354 0.000 2.418 136 G HA2 -0.227 3.734 3.960 0.003 0.000 0.217 136 G HA3 -0.227 3.734 3.960 0.003 0.000 0.217 136 G C 1.446 176.096 174.900 -0.416 0.000 1.158 136 G CA 0.578 45.390 45.100 -0.479 0.000 0.771 136 G HN 0.230 nan 8.290 nan 0.000 0.545 137 L N 0.195 121.196 121.223 -0.371 0.000 2.093 137 L HA -0.044 4.297 4.340 0.003 0.000 0.208 137 L C 2.814 179.393 176.870 -0.484 0.000 1.085 137 L CA 1.474 56.017 54.840 -0.495 0.000 0.755 137 L CB -0.328 41.418 42.059 -0.521 0.000 0.904 137 L HN 0.266 nan 8.230 nan 0.000 0.435 138 K N -0.170 120.054 120.400 -0.293 0.000 2.044 138 K HA -0.300 4.022 4.320 0.003 0.000 0.210 138 K C 2.283 178.824 176.600 -0.099 0.000 1.049 138 K CA 2.075 58.278 56.287 -0.141 0.000 0.927 138 K CB -0.389 32.066 32.500 -0.076 0.000 0.713 138 K HN 0.180 nan 8.250 nan 0.000 0.443 139 Y N 1.223 121.338 120.300 -0.309 0.000 2.114 139 Y HA -0.194 4.357 4.550 0.003 0.000 0.284 139 Y C 1.920 177.692 175.900 -0.213 0.000 1.143 139 Y CA 1.926 59.857 58.100 -0.283 0.000 1.135 139 Y CB -0.175 37.941 38.460 -0.572 0.000 0.980 139 Y HN 0.032 nan 8.280 nan 0.000 0.499 140 I N -0.369 120.084 120.570 -0.195 0.000 2.163 140 I HA -0.404 3.767 4.170 0.003 0.000 0.243 140 I C 2.296 178.375 176.117 -0.062 0.000 1.085 140 I CA 2.033 63.208 61.300 -0.210 0.000 1.347 140 I CB -0.660 37.189 38.000 -0.251 0.000 1.044 140 I HN 0.363 nan 8.210 nan 0.000 0.408 141 H N -0.174 118.832 119.070 -0.106 0.000 2.421 141 H HA -0.129 4.429 4.556 0.003 0.000 0.298 141 H C 2.499 177.786 175.328 -0.068 0.000 1.087 141 H CA 1.203 57.217 56.048 -0.057 0.000 1.330 141 H CB 0.035 29.783 29.762 -0.023 0.000 1.388 141 H HN 0.400 nan 8.280 nan 0.000 0.526 142 S N 0.619 116.330 115.700 0.017 0.000 2.469 142 S HA -0.039 4.432 4.470 0.003 0.000 0.238 142 S C 1.994 176.560 174.600 -0.057 0.000 0.998 142 S CA 0.624 58.805 58.200 -0.032 0.000 0.957 142 S CB 0.032 63.191 63.200 -0.069 0.000 0.764 142 S HN 0.406 nan 8.310 nan 0.000 0.514 143 A N 0.901 123.665 122.820 -0.093 0.000 2.307 143 A HA 0.290 4.612 4.320 0.003 0.000 0.218 143 A C 0.414 178.011 177.584 0.021 0.000 1.228 143 A CA 0.213 52.221 52.037 -0.048 0.000 0.857 143 A CB -0.364 18.559 19.000 -0.129 0.000 0.897 143 A HN 0.356 nan 8.150 nan 0.000 0.495 144 D N -0.761 119.650 120.400 0.018 0.000 2.723 144 D HA -0.150 4.492 4.640 0.003 0.000 0.236 144 D C -0.344 175.986 176.300 0.049 0.000 1.138 144 D CA 1.075 55.088 54.000 0.022 0.000 0.676 144 D CB -1.395 39.411 40.800 0.010 0.000 1.069 144 D HN 0.571 nan 8.370 nan 0.000 0.430 145 I N 0.576 121.183 120.570 0.061 0.000 2.441 145 I HA 0.386 4.558 4.170 0.003 0.000 0.295 145 I C 0.775 176.984 176.117 0.154 0.000 0.994 145 I CA -0.853 60.500 61.300 0.088 0.000 1.144 145 I CB 1.630 39.647 38.000 0.028 0.000 1.314 145 I HN -0.161 nan 8.210 nan 0.000 0.445 146 I N 4.814 125.476 120.570 0.153 0.000 2.412 146 I HA 0.206 4.377 4.170 0.003 0.000 0.296 146 I C 1.177 177.443 176.117 0.248 0.000 0.987 146 I CA -0.618 60.809 61.300 0.212 0.000 1.180 146 I CB 1.631 39.739 38.000 0.180 0.000 1.340 146 I HN 0.673 nan 8.210 nan 0.000 0.455 147 H N 6.569 125.773 119.070 0.223 0.000 2.270 147 H HA -0.061 4.497 4.556 0.002 0.000 0.299 147 H C 1.132 176.538 175.328 0.130 0.000 1.077 147 H CA 2.305 58.468 56.048 0.191 0.000 1.294 147 H CB 0.411 30.272 29.762 0.165 0.000 1.371 147 H HN 0.641 nan 8.280 nan 0.000 0.491 148 R N -1.183 119.524 120.500 0.345 0.000 3.590 148 R HA -0.187 4.154 4.340 0.003 0.000 0.463 148 R C -0.243 176.170 176.300 0.188 0.000 0.657 148 R CA 1.395 57.603 56.100 0.180 0.000 1.512 148 R CB -1.473 28.878 30.300 0.084 0.000 2.154 148 R HN 0.363 nan 8.270 nan 0.000 0.409 149 D N 0.421 121.053 120.400 0.387 0.000 2.992 149 D HA 0.252 4.893 4.640 0.003 0.000 0.372 149 D C -0.652 175.648 176.300 0.000 0.000 1.374 149 D CA -0.209 53.914 54.000 0.204 0.000 0.769 149 D CB 0.400 41.303 40.800 0.172 0.000 1.215 149 D HN 0.100 nan 8.370 nan 0.000 0.473 150 L N 2.017 123.077 121.223 -0.271 0.000 2.462 150 L HA 0.216 4.557 4.340 0.003 0.000 0.272 150 L C 0.225 176.934 176.870 -0.269 0.000 1.166 150 L CA 0.643 55.177 54.840 -0.510 0.000 0.880 150 L CB 0.193 42.024 42.059 -0.380 0.000 1.142 150 L HN 0.209 nan 8.230 nan 0.000 0.473 151 K N 2.831 123.024 120.400 -0.344 0.000 2.607 151 K HA 0.415 4.736 4.320 0.003 0.000 0.287 151 K C -2.775 173.570 176.600 -0.424 0.000 0.996 151 K CA -1.558 54.394 56.287 -0.558 0.000 0.876 151 K CB 1.200 33.437 32.500 -0.437 0.000 1.496 151 K HN -0.037 nan 8.250 nan 0.000 0.415 152 P HA -0.255 nan 4.420 nan 0.000 0.216 152 P C 1.291 178.508 177.300 -0.139 0.000 1.150 152 P CA 2.062 65.022 63.100 -0.233 0.000 0.843 152 P CB 0.060 31.666 31.700 -0.156 0.000 0.787 153 S N -0.643 114.980 115.700 -0.129 0.000 2.515 153 S HA -0.104 4.368 4.470 0.003 0.000 0.231 153 S C 1.232 175.794 174.600 -0.064 0.000 0.987 153 S CA 1.007 59.163 58.200 -0.075 0.000 0.936 153 S CB -1.294 61.869 63.200 -0.062 0.000 0.766 153 S HN 0.240 nan 8.310 nan 0.000 0.528 154 N N 0.728 119.383 118.700 -0.076 0.000 2.273 154 N HA 0.268 5.010 4.740 0.003 0.000 0.231 154 N C -0.592 174.908 175.510 -0.016 0.000 1.134 154 N CA -0.346 52.689 53.050 -0.025 0.000 0.856 154 N CB -0.245 38.265 38.487 0.037 0.000 1.068 154 N HN 0.376 nan 8.380 nan 0.000 0.510 155 L N 0.866 122.057 121.223 -0.054 0.000 2.277 155 L HA 0.682 5.024 4.340 0.003 0.000 0.284 155 L C -0.144 176.707 176.870 -0.032 0.000 1.028 155 L CA -1.045 53.766 54.840 -0.049 0.000 0.835 155 L CB 1.320 43.328 42.059 -0.084 0.000 1.215 155 L HN 0.113 nan 8.230 nan 0.000 0.425 156 A N 4.256 127.068 122.820 -0.013 0.000 2.309 156 A HA 0.784 5.105 4.320 0.003 0.000 0.298 156 A C -0.382 177.194 177.584 -0.013 0.000 1.165 156 A CA -0.368 51.667 52.037 -0.004 0.000 0.821 156 A CB 0.962 19.970 19.000 0.014 0.000 1.102 156 A HN 0.431 nan 8.150 nan 0.000 0.500 157 V N 3.130 123.041 119.914 -0.005 0.000 2.841 157 V HA 0.307 4.429 4.120 0.003 0.000 0.310 157 V C -0.095 176.009 176.094 0.016 0.000 1.090 157 V CA -0.890 61.407 62.300 -0.005 0.000 0.930 157 V CB 1.979 33.801 31.823 -0.003 0.000 1.014 157 V HN 1.062 nan 8.190 nan 0.000 0.425 158 N N 1.344 120.058 118.700 0.023 0.000 2.478 158 N HA 0.320 5.062 4.740 0.003 0.000 0.275 158 N C 0.750 176.292 175.510 0.054 0.000 1.221 158 N CA -0.740 52.333 53.050 0.038 0.000 0.979 158 N CB 1.293 39.803 38.487 0.037 0.000 1.202 158 N HN 0.714 nan 8.380 nan 0.000 0.564 159 E N 0.115 120.348 120.200 0.055 0.000 2.265 159 E HA -0.178 4.173 4.350 0.003 0.000 0.196 159 E C 0.049 176.697 176.600 0.081 0.000 0.996 159 E CA 0.901 57.339 56.400 0.064 0.000 0.832 159 E CB -0.047 29.684 29.700 0.053 0.000 0.756 159 E HN 0.543 nan 8.360 nan 0.000 0.491 160 D N -0.819 119.630 120.400 0.081 0.000 2.370 160 D HA -0.009 4.632 4.640 0.003 0.000 0.230 160 D C 0.322 176.717 176.300 0.159 0.000 1.143 160 D CA -0.223 53.836 54.000 0.099 0.000 0.834 160 D CB -0.594 40.252 40.800 0.077 0.000 0.944 160 D HN 0.105 nan 8.370 nan 0.000 0.504 161 C N -0.288 119.104 119.300 0.152 0.000 4.400 161 C HA -0.176 4.286 4.460 0.003 0.000 0.275 161 C C 0.482 175.521 174.990 0.082 0.000 1.391 161 C CA -0.141 58.982 59.018 0.175 0.000 1.816 161 C CB -2.777 25.158 27.740 0.325 0.000 1.404 161 C HN 0.498 nan 8.230 nan 0.000 0.754 162 E N -0.034 120.208 120.200 0.071 0.000 2.360 162 E HA 0.485 4.837 4.350 0.003 0.000 0.269 162 E C -0.095 176.455 176.600 -0.084 0.000 1.022 162 E CA 0.066 56.450 56.400 -0.027 0.000 0.887 162 E CB 0.806 30.514 29.700 0.013 0.000 0.990 162 E HN 0.578 nan 8.360 nan 0.000 0.426 163 L N 2.921 124.050 121.223 -0.157 0.000 2.365 163 L HA 0.486 4.828 4.340 0.003 0.000 0.273 163 L C -1.233 175.577 176.870 -0.101 0.000 1.000 163 L CA -0.571 54.189 54.840 -0.134 0.000 0.819 163 L CB 1.080 43.018 42.059 -0.201 0.000 1.284 163 L HN 0.398 nan 8.230 nan 0.000 0.418 164 K N 5.380 125.748 120.400 -0.053 0.000 2.371 164 K HA 0.545 4.867 4.320 0.003 0.000 0.251 164 K C -1.262 175.346 176.600 0.014 0.000 0.934 164 K CA -0.724 55.553 56.287 -0.017 0.000 0.798 164 K CB 2.675 35.186 32.500 0.018 0.000 1.204 164 K HN 0.508 nan 8.250 nan 0.000 0.427 165 I N 4.319 124.915 120.570 0.042 0.000 2.395 165 I HA 0.211 4.383 4.170 0.003 0.000 0.289 165 I C -0.140 176.154 176.117 0.295 0.000 1.023 165 I CA -0.679 60.698 61.300 0.128 0.000 1.350 165 I CB 0.406 38.472 38.000 0.109 0.000 1.409 165 I HN 0.385 nan 8.210 nan 0.000 0.507 166 L N 2.355 123.738 121.223 0.267 0.000 2.256 166 L HA 0.746 5.088 4.340 0.003 0.000 0.261 166 L C -0.135 176.797 176.870 0.104 0.000 1.022 166 L CA -0.693 54.263 54.840 0.192 0.000 0.828 166 L CB 1.049 43.135 42.059 0.046 0.000 1.374 166 L HN 0.436 nan 8.230 nan 0.000 0.436 167 D N -0.825 119.398 120.400 -0.296 0.000 3.076 167 D HA -0.212 4.430 4.640 0.003 0.000 0.218 167 D C -0.270 175.648 176.300 -0.637 0.000 1.156 167 D CA 1.563 55.331 54.000 -0.386 0.000 0.921 167 D CB -1.508 39.193 40.800 -0.164 0.000 1.113 167 D HN 0.583 nan 8.370 nan 0.000 0.418 168 F N -1.332 118.301 119.950 -0.528 0.000 2.506 168 F HA 0.461 4.989 4.527 0.002 0.000 0.351 168 F C 1.789 177.371 175.800 -0.364 0.000 1.136 168 F CA -0.024 57.510 58.000 -0.777 0.000 1.298 168 F CB 0.454 39.282 39.000 -0.287 0.000 1.145 168 F HN 0.025 nan 8.300 nan 0.000 0.593 169 G N 2.170 110.903 108.800 -0.111 0.000 2.184 169 G HA2 -0.295 3.667 3.960 0.003 0.000 0.264 169 G HA3 -0.295 3.667 3.960 0.003 0.000 0.264 169 G C 0.587 175.472 174.900 -0.026 0.000 0.975 169 G CA 0.491 45.598 45.100 0.012 0.000 0.642 169 G HN 0.720 nan 8.290 nan 0.000 0.536 170 L N -0.122 121.040 121.223 -0.101 0.000 2.168 170 L HA 0.485 4.826 4.340 0.003 0.000 0.203 170 L C 2.071 178.959 176.870 0.031 0.000 1.078 170 L CA 0.873 55.700 54.840 -0.022 0.000 0.780 170 L CB -0.845 41.176 42.059 -0.064 0.000 0.939 170 L HN 1.410 nan 8.230 nan 0.000 0.451 184 T N -0.090 114.338 114.554 -0.210 0.000 2.915 184 T HA 0.179 4.530 4.350 0.003 0.000 0.269 184 T C 2.108 176.835 174.700 0.045 0.000 1.071 184 T CA 3.321 65.415 62.100 -0.010 0.000 1.132 184 T CB -0.543 68.322 68.868 -0.005 0.000 0.878 184 T HN 1.849 nan 8.240 nan 0.000 0.479 185 R N 0.563 121.026 120.500 -0.063 0.000 2.133 185 R HA -0.149 4.193 4.340 0.003 0.000 0.247 185 R C 2.122 178.498 176.300 0.128 0.000 1.151 185 R CA 2.127 58.220 56.100 -0.011 0.000 0.971 185 R CB -2.059 28.229 30.300 -0.020 0.000 0.866 185 R HN 0.838 nan 8.270 nan 0.000 0.447 186 W N -0.499 120.752 121.300 -0.082 0.000 2.364 186 W HA -0.057 4.604 4.660 0.002 0.000 0.281 186 W C 1.293 177.598 176.519 -0.356 0.000 1.219 186 W CA 0.440 57.613 57.345 -0.287 0.000 1.220 186 W CB -0.769 28.349 29.460 -0.570 0.000 1.127 186 W HN 0.544 nan 8.180 nan 0.000 0.556 187 Y N -1.151 119.378 120.300 0.380 0.000 2.467 187 Y HA 0.259 4.811 4.550 0.003 0.000 0.250 187 Y C 1.234 177.346 175.900 0.352 0.000 1.155 187 Y CA -0.484 57.819 58.100 0.339 0.000 1.249 187 Y CB -0.218 38.367 38.460 0.209 0.000 1.146 187 Y HN -0.358 nan 8.280 nan 0.000 0.524 188 R N 1.605 122.295 120.500 0.317 0.000 2.357 188 R HA 0.601 4.942 4.340 0.003 0.000 0.296 188 R C 0.104 176.378 176.300 -0.044 0.000 1.052 188 R CA -0.314 55.871 56.100 0.142 0.000 0.988 188 R CB 0.552 30.853 30.300 0.001 0.000 1.025 188 R HN 0.195 nan 8.270 nan 0.000 0.469 189 A N 5.920 128.621 122.820 -0.198 0.000 2.498 189 A HA 0.172 4.494 4.320 0.003 0.000 0.239 189 A C -1.587 175.612 177.584 -0.643 0.000 1.068 189 A CA -1.144 50.466 52.037 -0.710 0.000 0.766 189 A CB 0.074 18.893 19.000 -0.301 0.000 1.003 189 A HN 0.758 nan 8.150 nan 0.000 0.497 190 P HA -0.201 nan 4.420 nan 0.000 0.218 190 P C 1.024 178.155 177.300 -0.282 0.000 1.149 190 P CA 1.513 64.292 63.100 -0.534 0.000 0.817 190 P CB 0.065 31.412 31.700 -0.588 0.000 0.785 191 E N 0.571 120.649 120.200 -0.204 0.000 2.204 191 E HA -0.126 4.226 4.350 0.003 0.000 0.194 191 E C 2.067 178.713 176.600 0.077 0.000 0.989 191 E CA 0.897 57.305 56.400 0.013 0.000 0.824 191 E CB -1.110 28.731 29.700 0.235 0.000 0.756 191 E HN 0.319 nan 8.360 nan 0.000 0.477 192 I N 0.498 121.034 120.570 -0.057 0.000 2.353 192 I HA -0.169 4.002 4.170 0.003 0.000 0.248 192 I C 2.536 178.608 176.117 -0.075 0.000 1.119 192 I CA 0.657 61.901 61.300 -0.093 0.000 1.417 192 I CB -0.250 37.625 38.000 -0.207 0.000 1.078 192 I HN 0.019 nan 8.210 nan 0.000 0.421 193 M N 0.175 119.685 119.600 -0.150 0.000 2.213 193 M HA -0.138 4.344 4.480 0.003 0.000 0.263 193 M C 2.229 178.521 176.300 -0.013 0.000 1.062 193 M CA 1.649 56.849 55.300 -0.168 0.000 1.105 193 M CB -0.812 31.642 32.600 -0.242 0.000 1.385 193 M HN 0.273 nan 8.290 nan 0.000 0.417 194 L N -0.676 120.535 121.223 -0.020 0.000 2.554 194 L HA 0.001 4.343 4.340 0.003 0.000 0.226 194 L C 0.778 177.689 176.870 0.069 0.000 1.137 194 L CA 0.164 55.011 54.840 0.011 0.000 0.863 194 L CB -0.350 41.705 42.059 -0.008 0.000 0.985 194 L HN 0.523 nan 8.230 nan 0.000 0.451 195 N N -0.946 117.813 118.700 0.099 0.000 2.815 195 N HA -0.226 4.516 4.740 0.003 0.000 0.249 195 N C -0.365 175.264 175.510 0.197 0.000 1.114 195 N CA -0.072 53.048 53.050 0.116 0.000 0.717 195 N CB -0.610 37.921 38.487 0.073 0.000 1.074 195 N HN 0.295 nan 8.380 nan 0.000 0.555 196 W N 2.488 123.805 121.300 0.027 0.000 2.368 196 W HA 0.166 4.827 4.660 0.002 0.000 0.316 196 W C 1.596 178.168 176.519 0.089 0.000 1.375 196 W CA -0.219 57.158 57.345 0.054 0.000 1.261 196 W CB 0.037 29.547 29.460 0.082 0.000 1.298 196 W HN 0.201 nan 8.180 nan 0.000 0.539 197 M N 3.505 122.988 119.600 -0.194 0.000 2.595 197 M HA 0.081 4.563 4.480 0.003 0.000 0.248 197 M C -0.293 175.457 176.300 -0.917 0.000 1.119 197 M CA 1.309 56.358 55.300 -0.418 0.000 1.079 197 M CB -0.214 32.131 32.600 -0.425 0.000 1.472 197 M HN 0.511 nan 8.290 nan 0.000 0.501 198 H N 0.564 118.920 119.070 -1.190 0.000 2.488 198 H HA 0.214 4.771 4.556 0.002 0.000 0.294 198 H C -0.544 173.798 175.328 -1.643 0.000 1.088 198 H CA -0.688 54.546 56.048 -1.358 0.000 1.086 198 H CB -0.458 28.650 29.762 -1.090 0.000 1.569 198 H HN 0.503 nan 8.280 nan 0.000 0.548 199 Y N 0.537 120.237 120.300 -0.999 0.000 2.607 199 Y HA 0.044 4.596 4.550 0.002 0.000 0.348 199 Y C 0.399 176.148 175.900 -0.252 0.000 1.261 199 Y CA -1.327 56.506 58.100 -0.445 0.000 1.480 199 Y CB 0.393 38.782 38.460 -0.118 0.000 1.358 199 Y HN 0.214 nan 8.280 nan 0.000 0.630 200 N N -0.408 118.326 118.700 0.058 0.000 2.815 200 N HA 0.237 4.979 4.740 0.003 0.000 0.315 200 N C 0.105 175.658 175.510 0.072 0.000 1.320 200 N CA -0.847 52.200 53.050 -0.005 0.000 0.846 200 N CB 0.676 39.169 38.487 0.008 0.000 1.344 200 N HN 0.757 nan 8.380 nan 0.000 0.593 201 Q N -1.218 118.537 119.800 -0.075 0.000 2.308 201 Q HA -0.150 4.192 4.340 0.003 0.000 0.209 201 Q C 1.026 176.967 176.000 -0.097 0.000 0.985 201 Q CA 1.954 57.602 55.803 -0.258 0.000 0.881 201 Q CB -0.496 27.838 28.738 -0.673 0.000 0.917 201 Q HN 0.889 nan 8.270 nan 0.000 0.443 202 T N -2.233 112.348 114.554 0.046 0.000 3.113 202 T HA -0.036 4.316 4.350 0.003 0.000 0.263 202 T C 1.833 176.665 174.700 0.221 0.000 1.143 202 T CA 0.727 62.918 62.100 0.152 0.000 1.090 202 T CB -0.457 68.508 68.868 0.163 0.000 0.922 202 T HN 0.248 nan 8.240 nan 0.000 0.521 203 V N 0.119 120.155 119.914 0.203 0.000 2.469 203 V HA -0.169 3.953 4.120 0.003 0.000 0.251 203 V C 2.077 178.323 176.094 0.253 0.000 1.064 203 V CA 2.068 64.488 62.300 0.201 0.000 1.066 203 V CB -0.838 31.043 31.823 0.096 0.000 0.667 203 V HN 0.282 nan 8.190 nan 0.000 0.461 204 D N 0.462 121.013 120.400 0.253 0.000 2.183 204 D HA -0.020 4.622 4.640 0.003 0.000 0.203 204 D C 2.208 178.648 176.300 0.233 0.000 0.969 204 D CA 1.281 55.435 54.000 0.258 0.000 0.842 204 D CB -0.111 40.905 40.800 0.360 0.000 0.957 204 D HN 0.428 nan 8.370 nan 0.000 0.484 205 I N 0.413 121.138 120.570 0.259 0.000 2.286 205 I HA -0.217 3.954 4.170 0.003 0.000 0.248 205 I C 2.382 178.627 176.117 0.213 0.000 1.115 205 I CA 0.702 62.123 61.300 0.203 0.000 1.392 205 I CB -1.004 37.114 38.000 0.197 0.000 1.065 205 I HN 0.277 nan 8.210 nan 0.000 0.418 206 W N 2.276 123.652 121.300 0.127 0.000 2.318 206 W HA -0.260 4.402 4.660 0.004 0.000 0.313 206 W C 2.562 179.180 176.519 0.165 0.000 1.221 206 W CA 2.054 59.486 57.345 0.144 0.000 1.266 206 W CB -0.326 29.213 29.460 0.132 0.000 1.150 206 W HN 0.112 nan 8.180 nan 0.000 0.496 207 S N 0.736 116.657 115.700 0.369 0.000 2.368 207 S HA -0.195 4.277 4.470 0.003 0.000 0.225 207 S C 1.837 176.515 174.600 0.130 0.000 1.030 207 S CA 1.726 60.099 58.200 0.288 0.000 0.999 207 S CB -0.819 62.517 63.200 0.228 0.000 0.844 207 S HN 0.141 nan 8.310 nan 0.000 0.459 208 V N 1.799 121.755 119.914 0.070 0.000 2.392 208 V HA -0.166 3.955 4.120 0.003 0.000 0.249 208 V C 2.626 178.712 176.094 -0.014 0.000 1.059 208 V CA 1.920 64.230 62.300 0.016 0.000 1.051 208 V CB -1.553 30.278 31.823 0.013 0.000 0.658 208 V HN 0.594 nan 8.190 nan 0.000 0.455 209 G N -1.175 107.586 108.800 -0.066 0.000 2.418 209 G HA2 -0.264 3.698 3.960 0.003 0.000 0.217 209 G HA3 -0.264 3.698 3.960 0.003 0.000 0.217 209 G C 1.728 176.533 174.900 -0.159 0.000 1.158 209 G CA 1.314 46.320 45.100 -0.157 0.000 0.771 209 G HN 0.542 nan 8.290 nan 0.000 0.545 210 C N 0.215 119.447 119.300 -0.113 0.000 2.429 210 C HA 0.068 4.530 4.460 0.003 0.000 0.277 210 C C 2.828 177.890 174.990 0.120 0.000 1.262 210 C CA 0.404 59.425 59.018 0.006 0.000 1.733 210 C CB -0.958 26.908 27.740 0.210 0.000 2.010 210 C HN 0.468 nan 8.230 nan 0.000 0.483 211 I N 0.428 121.086 120.570 0.148 0.000 2.163 211 I HA -0.274 3.898 4.170 0.003 0.000 0.240 211 I C 2.665 178.804 176.117 0.037 0.000 1.081 211 I CA 1.764 63.124 61.300 0.100 0.000 1.353 211 I CB -0.448 37.549 38.000 -0.004 0.000 1.054 211 I HN 0.358 nan 8.210 nan 0.000 0.407 212 M N 0.804 120.401 119.600 -0.004 0.000 2.080 212 M HA -0.255 4.226 4.480 0.003 0.000 0.260 212 M C 2.423 178.676 176.300 -0.077 0.000 1.068 212 M CA 2.334 57.618 55.300 -0.027 0.000 1.109 212 M CB -0.182 32.386 32.600 -0.053 0.000 1.342 212 M HN 0.260 nan 8.290 nan 0.000 0.405 213 A N 0.100 122.838 122.820 -0.137 0.000 1.892 213 A HA -0.290 4.032 4.320 0.003 0.000 0.218 213 A C 1.976 179.549 177.584 -0.018 0.000 1.188 213 A CA 2.294 54.246 52.037 -0.142 0.000 0.631 213 A CB -1.101 17.826 19.000 -0.122 0.000 0.822 213 A HN 0.757 nan 8.150 nan 0.000 0.447 214 E N -0.289 119.913 120.200 0.004 0.000 2.106 214 E HA -0.131 4.220 4.350 0.003 0.000 0.192 214 E C 1.928 178.549 176.600 0.034 0.000 0.984 214 E CA 0.923 57.342 56.400 0.031 0.000 0.806 214 E CB -0.203 29.558 29.700 0.100 0.000 0.750 214 E HN 0.641 nan 8.360 nan 0.000 0.458 215 L N 0.394 121.638 121.223 0.035 0.000 2.083 215 L HA -0.182 4.159 4.340 0.003 0.000 0.209 215 L C 2.440 179.333 176.870 0.039 0.000 1.083 215 L CA 0.831 55.695 54.840 0.040 0.000 0.752 215 L CB -0.298 41.792 42.059 0.053 0.000 0.899 215 L HN 0.276 nan 8.230 nan 0.000 0.433 216 L N -0.827 120.413 121.223 0.028 0.000 2.162 216 L HA -0.097 4.245 4.340 0.003 0.000 0.205 216 L C 2.625 179.520 176.870 0.042 0.000 1.086 216 L CA 1.582 56.442 54.840 0.034 0.000 0.778 216 L CB -0.479 41.582 42.059 0.002 0.000 0.928 216 L HN 0.392 nan 8.230 nan 0.000 0.446 217 T N -4.688 109.891 114.554 0.042 0.000 3.037 217 T HA 0.202 4.554 4.350 0.003 0.000 0.252 217 T C 1.515 176.216 174.700 0.002 0.000 1.073 217 T CA 0.540 62.659 62.100 0.030 0.000 1.091 217 T CB 0.600 69.487 68.868 0.032 0.000 0.935 217 T HN 0.372 nan 8.240 nan 0.000 0.488 218 G N 2.547 111.351 108.800 0.006 0.000 2.148 218 G HA2 -0.256 3.706 3.960 0.003 0.000 0.254 218 G HA3 -0.256 3.706 3.960 0.003 0.000 0.254 218 G C 0.030 174.920 174.900 -0.016 0.000 0.981 218 G CA 0.189 45.289 45.100 0.000 0.000 0.670 218 G HN 0.996 nan 8.290 nan 0.000 0.528 219 R N -0.948 119.530 120.500 -0.037 0.000 2.725 219 R HA 0.663 5.005 4.340 0.003 0.000 0.277 219 R C -0.430 175.801 176.300 -0.114 0.000 0.987 219 R CA -0.648 55.405 56.100 -0.079 0.000 0.901 219 R CB 0.660 30.893 30.300 -0.110 0.000 1.207 219 R HN 0.025 nan 8.270 nan 0.000 0.463 220 T N 3.072 117.522 114.554 -0.173 0.000 2.866 220 T HA -0.040 4.312 4.350 0.003 0.000 0.293 220 T C 1.249 175.741 174.700 -0.346 0.000 1.005 220 T CA -0.167 61.768 62.100 -0.276 0.000 1.162 220 T CB 0.446 68.965 68.868 -0.582 0.000 0.968 220 T HN 0.510 nan 8.240 nan 0.000 0.530 221 L N 3.506 124.511 121.223 -0.364 0.000 2.027 221 L HA 0.207 4.549 4.340 0.003 0.000 0.206 221 L C 0.452 176.886 176.870 -0.727 0.000 1.074 221 L CA 1.702 56.189 54.840 -0.588 0.000 0.745 221 L CB -0.178 41.447 42.059 -0.724 0.000 0.898 221 L HN 0.699 nan 8.230 nan 0.000 0.433 222 F N 1.062 120.870 119.950 -0.237 0.000 2.550 222 F HA 0.368 4.897 4.527 0.004 0.000 0.348 222 F C -2.032 173.505 175.800 -0.438 0.000 1.219 222 F CA -1.624 56.248 58.000 -0.214 0.000 1.203 222 F CB 0.641 39.620 39.000 -0.035 0.000 1.436 222 F HN 0.006 nan 8.300 nan 0.000 0.541 223 P HA 0.109 nan 4.420 nan 0.000 0.225 223 P C 0.525 177.606 177.300 -0.365 0.000 1.813 223 P CA 0.237 62.690 63.100 -1.079 0.000 1.013 223 P CB 0.262 31.399 31.700 -0.939 0.000 1.961 224 G N 1.218 110.000 108.800 -0.030 0.000 2.441 224 G HA2 0.197 4.159 3.960 0.003 0.000 0.243 224 G HA3 0.197 4.159 3.960 0.003 0.000 0.243 224 G C 1.161 176.225 174.900 0.273 0.000 1.281 224 G CA -0.167 45.020 45.100 0.146 0.000 0.854 224 G HN 0.328 nan 8.290 nan 0.000 0.560 225 T N -1.672 112.986 114.554 0.173 0.000 3.100 225 T HA 0.215 4.566 4.350 0.003 0.000 0.253 225 T C 0.392 175.175 174.700 0.140 0.000 1.118 225 T CA 0.786 62.986 62.100 0.167 0.000 1.058 225 T CB -0.269 68.664 68.868 0.109 0.000 0.953 225 T HN 0.748 nan 8.240 nan 0.000 0.515 226 D N -2.137 118.345 120.400 0.137 0.000 2.809 226 D HA 0.157 4.798 4.640 0.003 0.000 0.336 226 D C 0.394 176.787 176.300 0.156 0.000 1.367 226 D CA -0.881 53.203 54.000 0.139 0.000 0.815 226 D CB -0.075 40.782 40.800 0.095 0.000 1.381 226 D HN -0.036 nan 8.370 nan 0.000 0.471 227 H N -0.906 118.162 119.070 -0.003 0.000 2.387 227 H HA -0.069 4.488 4.556 0.002 0.000 0.299 227 H C 1.313 176.609 175.328 -0.053 0.000 1.090 227 H CA 1.165 57.194 56.048 -0.032 0.000 1.332 227 H CB 0.175 29.900 29.762 -0.062 0.000 1.386 227 H HN 0.245 nan 8.280 nan 0.000 0.516 228 I N 0.910 121.519 120.570 0.064 0.000 2.133 228 I HA -0.210 3.962 4.170 0.003 0.000 0.238 228 I C 2.312 178.464 176.117 0.060 0.000 1.074 228 I CA 1.257 62.560 61.300 0.005 0.000 1.342 228 I CB -0.983 37.016 38.000 -0.000 0.000 1.053 228 I HN 0.178 nan 8.210 nan 0.000 0.404 229 D N -0.156 120.285 120.400 0.067 0.000 2.133 229 D HA -0.280 4.361 4.640 0.003 0.000 0.195 229 D C 2.179 178.511 176.300 0.052 0.000 0.997 229 D CA 1.408 55.448 54.000 0.067 0.000 0.840 229 D CB 0.029 40.872 40.800 0.072 0.000 0.947 229 D HN 0.230 nan 8.370 nan 0.000 0.452 230 Q N -0.513 119.313 119.800 0.044 0.000 2.061 230 Q HA -0.099 4.243 4.340 0.003 0.000 0.204 230 Q C 1.998 177.963 176.000 -0.059 0.000 0.984 230 Q CA 1.022 56.832 55.803 0.012 0.000 0.846 230 Q CB -0.471 28.259 28.738 -0.013 0.000 0.902 230 Q HN 0.301 nan 8.270 nan 0.000 0.421 231 L N 0.399 121.590 121.223 -0.053 0.000 2.056 231 L HA -0.131 4.211 4.340 0.003 0.000 0.207 231 L C 1.942 178.800 176.870 -0.020 0.000 1.078 231 L CA 1.843 56.645 54.840 -0.063 0.000 0.749 231 L CB -0.815 41.242 42.059 -0.004 0.000 0.901 231 L HN 0.289 nan 8.230 nan 0.000 0.433 232 K N -0.567 119.857 120.400 0.040 0.000 2.044 232 K HA -0.203 4.119 4.320 0.003 0.000 0.210 232 K C 2.091 178.704 176.600 0.022 0.000 1.049 232 K CA 1.289 57.604 56.287 0.046 0.000 0.927 232 K CB -0.188 32.352 32.500 0.066 0.000 0.713 232 K HN 0.269 nan 8.250 nan 0.000 0.443 233 L N 0.593 121.830 121.223 0.022 0.000 2.046 233 L HA -0.192 4.150 4.340 0.003 0.000 0.208 233 L C 2.355 179.249 176.870 0.039 0.000 1.077 233 L CA 1.118 56.008 54.840 0.082 0.000 0.747 233 L CB -0.429 41.722 42.059 0.152 0.000 0.896 233 L HN 0.191 nan 8.230 nan 0.000 0.432 234 I N -0.595 119.801 120.570 -0.290 0.000 2.142 234 I HA -0.310 3.861 4.170 0.003 0.000 0.240 234 I C 2.275 178.334 176.117 -0.097 0.000 1.078 234 I CA 1.098 62.042 61.300 -0.592 0.000 1.343 234 I CB -0.235 37.429 38.000 -0.561 0.000 1.046 234 I HN 0.183 nan 8.210 nan 0.000 0.405 235 L N 0.423 121.619 121.223 -0.044 0.000 2.191 235 L HA -0.156 4.186 4.340 0.003 0.000 0.212 235 L C 2.465 179.371 176.870 0.061 0.000 1.103 235 L CA 1.489 56.342 54.840 0.023 0.000 0.769 235 L CB -1.215 40.847 42.059 0.005 0.000 0.908 235 L HN 0.197 nan 8.230 nan 0.000 0.438 236 R N -0.717 119.822 120.500 0.066 0.000 2.081 236 R HA -0.186 4.155 4.340 0.003 0.000 0.235 236 R C 2.209 178.569 176.300 0.100 0.000 1.131 236 R CA 1.388 57.531 56.100 0.072 0.000 0.960 236 R CB -0.170 30.168 30.300 0.064 0.000 0.856 236 R HN 0.262 nan 8.270 nan 0.000 0.436 237 L N 0.280 121.608 121.223 0.176 0.000 2.049 237 L HA -0.069 4.273 4.340 0.003 0.000 0.203 237 L C 2.034 179.059 176.870 0.258 0.000 1.074 237 L CA 1.572 56.520 54.840 0.180 0.000 0.749 237 L CB -0.125 42.103 42.059 0.282 0.000 0.907 237 L HN 0.146 nan 8.230 nan 0.000 0.439 238 V N -2.338 117.757 119.914 0.302 0.000 3.608 238 V HA 0.564 4.686 4.120 0.003 0.000 0.269 238 V C 0.924 177.140 176.094 0.204 0.000 1.245 238 V CA 0.181 62.684 62.300 0.338 0.000 1.138 238 V CB -1.150 30.916 31.823 0.405 0.000 0.841 238 V HN 0.670 nan 8.190 nan 0.000 0.451 239 G N 0.992 109.877 108.800 0.142 0.000 2.690 239 G HA2 -0.033 3.929 3.960 0.003 0.000 0.686 239 G HA3 -0.033 3.929 3.960 0.003 0.000 0.686 239 G C -0.262 174.671 174.900 0.055 0.000 1.277 239 G CA -0.325 44.826 45.100 0.086 0.000 0.799 239 G HN 1.270 nan 8.290 nan 0.000 0.613 240 T N 0.296 114.866 114.554 0.026 0.000 2.860 240 T HA 0.586 4.937 4.350 0.003 0.000 0.299 240 T C -2.034 172.667 174.700 0.002 0.000 1.045 240 T CA -0.723 61.379 62.100 0.002 0.000 1.071 240 T CB 1.108 69.965 68.868 -0.019 0.000 0.985 240 T HN 0.541 nan 8.240 nan 0.000 0.537 241 P HA 0.280 nan 4.420 nan 0.000 0.266 241 P C 0.642 177.933 177.300 -0.015 0.000 1.195 241 P CA -0.046 63.043 63.100 -0.018 0.000 0.768 241 P CB 0.094 31.770 31.700 -0.040 0.000 0.838 242 G N 1.219 110.013 108.800 -0.009 0.000 2.621 242 G HA2 0.339 4.301 3.960 0.003 0.000 0.271 242 G HA3 0.339 4.301 3.960 0.003 0.000 0.271 242 G C 1.101 175.990 174.900 -0.018 0.000 1.236 242 G CA 0.001 45.096 45.100 -0.009 0.000 0.958 242 G HN 0.476 nan 8.290 nan 0.000 0.512 243 A N -1.042 121.769 122.820 -0.015 0.000 1.933 243 A HA -0.047 4.275 4.320 0.003 0.000 0.218 243 A C 2.065 179.636 177.584 -0.021 0.000 1.175 243 A CA 2.076 54.102 52.037 -0.018 0.000 0.628 243 A CB -0.570 18.422 19.000 -0.013 0.000 0.814 243 A HN 0.782 nan 8.150 nan 0.000 0.444 244 E N -0.698 119.491 120.200 -0.017 0.000 2.085 244 E HA -0.211 4.141 4.350 0.003 0.000 0.194 244 E C 1.861 178.442 176.600 -0.032 0.000 0.994 244 E CA 1.453 57.842 56.400 -0.018 0.000 0.801 244 E CB -0.160 29.534 29.700 -0.009 0.000 0.743 244 E HN 0.463 nan 8.360 nan 0.000 0.453 245 L N 0.651 121.852 121.223 -0.038 0.000 2.095 245 L HA -0.037 4.304 4.340 0.003 0.000 0.204 245 L C 2.093 178.912 176.870 -0.085 0.000 1.080 245 L CA 1.257 56.058 54.840 -0.065 0.000 0.759 245 L CB -0.331 41.692 42.059 -0.060 0.000 0.914 245 L HN 0.204 nan 8.230 nan 0.000 0.439 246 L N 0.193 121.378 121.223 -0.064 0.000 2.079 246 L HA -0.247 4.094 4.340 0.003 0.000 0.210 246 L C 2.497 179.328 176.870 -0.065 0.000 1.081 246 L CA 1.871 56.672 54.840 -0.065 0.000 0.752 246 L CB -0.724 41.308 42.059 -0.045 0.000 0.896 246 L HN 0.417 nan 8.230 nan 0.000 0.433 247 K N 0.269 120.638 120.400 -0.053 0.000 2.442 247 K HA -0.147 4.175 4.320 0.003 0.000 0.198 247 K C 1.414 177.981 176.600 -0.056 0.000 1.042 247 K CA 1.050 57.311 56.287 -0.044 0.000 0.958 247 K CB -0.114 32.368 32.500 -0.029 0.000 0.766 247 K HN 0.288 nan 8.250 nan 0.000 0.474 248 K N 0.839 121.186 120.400 -0.088 0.000 2.404 248 K HA 0.226 4.548 4.320 0.003 0.000 0.194 248 K C -0.041 176.452 176.600 -0.179 0.000 1.023 248 K CA 0.001 56.217 56.287 -0.118 0.000 1.094 248 K CB 0.327 32.736 32.500 -0.151 0.000 0.841 248 K HN 0.152 nan 8.250 nan 0.000 0.523 249 I N 1.133 121.608 120.570 -0.157 0.000 2.306 249 I HA 0.018 4.189 4.170 0.003 0.000 0.288 249 I C 1.324 177.394 176.117 -0.078 0.000 1.036 249 I CA -0.210 60.986 61.300 -0.173 0.000 1.221 249 I CB 1.655 39.563 38.000 -0.152 0.000 1.385 249 I HN -0.000 nan 8.210 nan 0.000 0.472 250 S N 3.864 119.540 115.700 -0.040 0.000 2.387 250 S HA -0.096 4.375 4.470 0.003 0.000 0.226 250 S C 1.269 175.880 174.600 0.019 0.000 1.026 250 S CA 0.618 58.827 58.200 0.015 0.000 0.972 250 S CB 0.112 63.355 63.200 0.071 0.000 0.814 250 S HN 0.657 nan 8.310 nan 0.000 0.477 251 S N 1.398 117.111 115.700 0.022 0.000 2.509 251 S HA 0.078 4.550 4.470 0.003 0.000 0.287 251 S C 0.935 175.545 174.600 0.018 0.000 1.248 251 S CA -0.129 58.089 58.200 0.029 0.000 1.089 251 S CB 0.625 63.846 63.200 0.036 0.000 0.900 251 S HN 0.526 nan 8.310 nan 0.000 0.496 252 E N 4.277 124.490 120.200 0.021 0.000 2.058 252 E HA -0.156 4.196 4.350 0.003 0.000 0.194 252 E C 2.109 178.724 176.600 0.026 0.000 0.997 252 E CA 2.338 58.749 56.400 0.018 0.000 0.801 252 E CB -0.460 29.251 29.700 0.018 0.000 0.746 252 E HN 0.823 nan 8.360 nan 0.000 0.450 253 S N 0.134 115.852 115.700 0.031 0.000 2.356 253 S HA -0.114 4.358 4.470 0.003 0.000 0.223 253 S C 2.298 176.936 174.600 0.064 0.000 1.032 253 S CA 1.197 59.422 58.200 0.042 0.000 1.005 253 S CB -0.784 62.434 63.200 0.030 0.000 0.867 253 S HN 0.381 nan 8.310 nan 0.000 0.449 254 A N 2.317 125.166 122.820 0.049 0.000 1.908 254 A HA -0.093 4.229 4.320 0.003 0.000 0.218 254 A C 2.411 180.041 177.584 0.077 0.000 1.181 254 A CA 1.537 53.610 52.037 0.061 0.000 0.627 254 A CB -0.640 18.372 19.000 0.020 0.000 0.818 254 A HN 0.544 nan 8.150 nan 0.000 0.445 255 R N -0.679 119.843 120.500 0.036 0.000 2.073 255 R HA -0.081 4.260 4.340 0.003 0.000 0.229 255 R C 2.046 178.359 176.300 0.022 0.000 1.120 255 R CA 1.500 57.609 56.100 0.015 0.000 0.967 255 R CB -0.417 29.880 30.300 -0.005 0.000 0.862 255 R HN 0.714 nan 8.270 nan 0.000 0.436 256 N N -0.350 118.373 118.700 0.038 0.000 2.104 256 N HA -0.241 4.501 4.740 0.003 0.000 0.190 256 N C 1.616 177.150 175.510 0.039 0.000 1.024 256 N CA 1.318 54.387 53.050 0.032 0.000 0.853 256 N CB -0.182 38.330 38.487 0.042 0.000 1.008 256 N HN 0.190 nan 8.380 nan 0.000 0.424 257 Y N 1.686 121.978 120.300 -0.014 0.000 2.089 257 Y HA -0.132 4.418 4.550 0.001 0.000 0.282 257 Y C 2.006 177.895 175.900 -0.019 0.000 1.139 257 Y CA 1.410 59.501 58.100 -0.014 0.000 1.123 257 Y CB -0.340 38.113 38.460 -0.012 0.000 0.980 257 Y HN -0.010 nan 8.280 nan 0.000 0.493 258 I N 0.246 120.806 120.570 -0.016 0.000 2.179 258 I HA -0.345 3.827 4.170 0.003 0.000 0.242 258 I C 2.245 178.273 176.117 -0.147 0.000 1.088 258 I CA 1.759 63.003 61.300 -0.094 0.000 1.357 258 I CB -0.487 37.519 38.000 0.009 0.000 1.051 258 I HN 0.332 nan 8.210 nan 0.000 0.409 259 Q N -0.204 119.539 119.800 -0.096 0.000 2.435 259 Q HA -0.049 4.293 4.340 0.003 0.000 0.207 259 Q C 2.175 178.113 176.000 -0.104 0.000 0.956 259 Q CA 0.830 56.584 55.803 -0.082 0.000 0.917 259 Q CB 0.087 28.795 28.738 -0.049 0.000 0.997 259 Q HN 0.399 nan 8.270 nan 0.000 0.497 260 S N 0.340 115.949 115.700 -0.151 0.000 2.470 260 S HA 0.079 4.550 4.470 0.003 0.000 0.225 260 S C 0.818 175.306 174.600 -0.188 0.000 1.006 260 S CA 0.120 58.228 58.200 -0.152 0.000 0.934 260 S CB 0.152 63.263 63.200 -0.148 0.000 0.778 260 S HN 0.246 nan 8.310 nan 0.000 0.517 261 L N 2.002 123.069 121.223 -0.261 0.000 2.452 261 L HA 0.154 4.495 4.340 0.003 0.000 0.267 261 L C 0.498 177.294 176.870 -0.123 0.000 1.188 261 L CA -0.247 54.461 54.840 -0.221 0.000 0.821 261 L CB 0.035 41.934 42.059 -0.266 0.000 1.102 261 L HN 0.012 nan 8.230 nan 0.000 0.470 262 T N 1.547 116.048 114.554 -0.088 0.000 2.888 262 T HA 0.124 4.476 4.350 0.003 0.000 0.301 262 T C 0.077 174.749 174.700 -0.048 0.000 1.001 262 T CA -0.572 61.495 62.100 -0.056 0.000 1.147 262 T CB 0.762 69.606 68.868 -0.040 0.000 0.931 262 T HN 0.532 nan 8.240 nan 0.000 0.541 263 Q N 2.961 122.738 119.800 -0.037 0.000 2.349 263 Q HA 0.341 4.682 4.340 0.003 0.000 0.287 263 Q C -0.644 175.347 176.000 -0.014 0.000 1.044 263 Q CA 0.315 56.102 55.803 -0.026 0.000 0.918 263 Q CB 0.352 29.078 28.738 -0.020 0.000 1.242 263 Q HN 0.602 nan 8.270 nan 0.000 0.405 264 M N 4.314 123.911 119.600 -0.004 0.000 2.326 264 M HA 0.517 4.998 4.480 0.003 0.000 0.306 264 M C -2.467 173.847 176.300 0.024 0.000 1.054 264 M CA -2.280 53.026 55.300 0.010 0.000 0.922 264 M CB 2.603 35.212 32.600 0.016 0.000 1.632 264 M HN 0.691 nan 8.290 nan 0.000 0.436 265 P HA 0.144 nan 4.420 nan 0.000 0.277 265 P C -1.451 175.890 177.300 0.068 0.000 1.240 265 P CA -0.444 62.680 63.100 0.041 0.000 0.798 265 P CB 0.650 32.371 31.700 0.034 0.000 0.979 266 K N 2.780 123.232 120.400 0.086 0.000 2.451 266 K HA 0.119 4.441 4.320 0.003 0.000 0.280 266 K C 0.378 177.067 176.600 0.148 0.000 1.020 266 K CA -0.002 56.368 56.287 0.139 0.000 1.008 266 K CB 0.038 32.615 32.500 0.130 0.000 0.917 266 K HN 0.414 nan 8.250 nan 0.000 0.478 267 M N 2.567 122.284 119.600 0.196 0.000 2.197 267 M HA 0.046 4.527 4.480 0.003 0.000 0.305 267 M C 0.544 176.990 176.300 0.242 0.000 1.162 267 M CA -0.460 54.931 55.300 0.151 0.000 1.099 267 M CB 0.456 33.093 32.600 0.061 0.000 1.430 267 M HN 0.562 nan 8.290 nan 0.000 0.481 268 N N 0.817 119.614 118.700 0.161 0.000 2.415 268 N HA 0.086 4.828 4.740 0.003 0.000 0.246 268 N C 0.042 175.704 175.510 0.253 0.000 1.078 268 N CA 0.132 53.297 53.050 0.191 0.000 0.942 268 N CB 0.263 38.809 38.487 0.099 0.000 1.140 268 N HN 0.429 nan 8.380 nan 0.000 0.501 269 F N 2.540 122.539 119.950 0.081 0.000 2.126 269 F HA -0.113 4.415 4.527 0.002 0.000 0.299 269 F C 2.308 178.218 175.800 0.183 0.000 1.096 269 F CA 1.257 59.366 58.000 0.182 0.000 1.255 269 F CB -0.852 38.275 39.000 0.210 0.000 0.997 269 F HN 0.665 nan 8.300 nan 0.000 0.479 270 A N -0.037 122.955 122.820 0.287 0.000 1.978 270 A HA -0.219 4.103 4.320 0.003 0.000 0.220 270 A C 2.160 179.805 177.584 0.102 0.000 1.170 270 A CA 2.019 54.157 52.037 0.169 0.000 0.636 270 A CB -0.659 18.408 19.000 0.112 0.000 0.810 270 A HN 0.375 nan 8.150 nan 0.000 0.448 271 N N -0.225 118.514 118.700 0.065 0.000 2.251 271 N HA -0.057 4.684 4.740 0.003 0.000 0.181 271 N C 1.745 177.201 175.510 -0.089 0.000 1.019 271 N CA 1.460 54.508 53.050 -0.004 0.000 0.862 271 N CB -0.462 38.021 38.487 -0.007 0.000 0.992 271 N HN 0.244 nan 8.380 nan 0.000 0.429 272 V N 0.527 120.330 119.914 -0.185 0.000 2.343 272 V HA -0.155 3.967 4.120 0.003 0.000 0.247 272 V C 0.963 176.708 176.094 -0.581 0.000 1.051 272 V CA 1.413 63.428 62.300 -0.476 0.000 1.036 272 V CB -0.487 30.860 31.823 -0.793 0.000 0.654 272 V HN 0.148 nan 8.190 nan 0.000 0.451 273 F N -0.913 118.967 119.950 -0.116 0.000 2.750 273 F HA 0.428 4.957 4.527 0.002 0.000 0.297 273 F C 0.662 176.430 175.800 -0.053 0.000 1.138 273 F CA -0.617 57.324 58.000 -0.098 0.000 1.346 273 F CB -0.210 38.729 39.000 -0.102 0.000 0.965 273 F HN -0.012 nan 8.300 nan 0.000 0.514 274 I N 0.453 121.057 120.570 0.057 0.000 2.815 274 I HA 0.183 4.354 4.170 0.003 0.000 0.291 274 I C 1.427 177.570 176.117 0.042 0.000 1.209 274 I CA 1.488 62.816 61.300 0.046 0.000 1.431 274 I CB 0.437 38.444 38.000 0.011 0.000 1.351 274 I HN 0.555 nan 8.210 nan 0.000 0.585 275 G N 4.583 113.409 108.800 0.043 0.000 2.284 275 G HA2 -0.245 3.716 3.960 0.003 0.000 0.230 275 G HA3 -0.245 3.716 3.960 0.003 0.000 0.230 275 G C 0.432 175.362 174.900 0.048 0.000 1.021 275 G CA 0.083 45.206 45.100 0.038 0.000 0.619 275 G HN 1.199 nan 8.290 nan 0.000 0.510 276 A N 0.304 123.162 122.820 0.063 0.000 2.386 276 A HA 0.523 4.844 4.320 0.003 0.000 0.246 276 A C 0.752 178.360 177.584 0.041 0.000 1.089 276 A CA 0.553 52.621 52.037 0.052 0.000 0.790 276 A CB 0.087 19.111 19.000 0.039 0.000 1.042 276 A HN 0.831 nan 8.150 nan 0.000 0.497 277 N N 0.965 119.693 118.700 0.047 0.000 2.365 277 N HA 0.008 4.749 4.740 0.003 0.000 0.265 277 N C -1.758 173.758 175.510 0.009 0.000 1.288 277 N CA -1.206 51.880 53.050 0.060 0.000 0.869 277 N CB 0.704 39.284 38.487 0.155 0.000 1.071 277 N HN 0.178 nan 8.380 nan 0.000 0.480 278 P HA -0.154 nan 4.420 nan 0.000 0.217 278 P C 1.428 178.726 177.300 -0.002 0.000 1.148 278 P CA 0.617 63.727 63.100 0.017 0.000 0.828 278 P CB 0.333 32.051 31.700 0.030 0.000 0.783 279 L N -0.754 120.482 121.223 0.022 0.000 2.093 279 L HA -0.077 4.265 4.340 0.003 0.000 0.208 279 L C 2.380 179.105 176.870 -0.241 0.000 1.085 279 L CA 1.771 56.645 54.840 0.056 0.000 0.755 279 L CB -1.973 40.216 42.059 0.216 0.000 0.904 279 L HN -0.080 nan 8.230 nan 0.000 0.435 280 A N -1.137 121.365 122.820 -0.530 0.000 1.902 280 A HA -0.139 4.182 4.320 0.003 0.000 0.217 280 A C 2.401 179.675 177.584 -0.516 0.000 1.181 280 A CA 1.748 53.216 52.037 -0.950 0.000 0.623 280 A CB -0.828 17.723 19.000 -0.749 0.000 0.818 280 A HN 0.207 nan 8.150 nan 0.000 0.443 281 V N 0.463 120.213 119.914 -0.273 0.000 2.287 281 V HA -0.297 3.825 4.120 0.003 0.000 0.248 281 V C 2.318 178.347 176.094 -0.109 0.000 1.053 281 V CA 2.580 64.798 62.300 -0.138 0.000 1.027 281 V CB -0.855 30.979 31.823 0.020 0.000 0.646 281 V HN 0.749 nan 8.190 nan 0.000 0.447 282 D N -0.493 119.848 120.400 -0.099 0.000 2.117 282 D HA -0.195 4.447 4.640 0.003 0.000 0.197 282 D C 1.972 178.186 176.300 -0.145 0.000 0.987 282 D CA 1.217 55.188 54.000 -0.048 0.000 0.829 282 D CB -0.098 40.760 40.800 0.097 0.000 0.961 282 D HN 0.264 nan 8.370 nan 0.000 0.460 283 L N -0.021 120.971 121.223 -0.385 0.000 2.017 283 L HA -0.081 4.260 4.340 0.003 0.000 0.208 283 L C 1.978 178.663 176.870 -0.309 0.000 1.073 283 L CA 1.281 55.785 54.840 -0.560 0.000 0.745 283 L CB -0.769 40.788 42.059 -0.836 0.000 0.894 283 L HN 0.155 nan 8.230 nan 0.000 0.432 284 L N 0.342 121.386 121.223 -0.297 0.000 2.013 284 L HA -0.263 4.079 4.340 0.003 0.000 0.212 284 L C 2.734 179.560 176.870 -0.074 0.000 1.073 284 L CA 2.352 57.082 54.840 -0.184 0.000 0.753 284 L CB -1.342 40.549 42.059 -0.280 0.000 0.890 284 L HN 0.630 nan 8.230 nan 0.000 0.432 285 E N -1.159 118.910 120.200 -0.219 0.000 2.268 285 E HA -0.233 4.118 4.350 0.003 0.000 0.195 285 E C 1.810 178.241 176.600 -0.282 0.000 0.995 285 E CA 1.072 57.121 56.400 -0.586 0.000 0.836 285 E CB -0.270 28.979 29.700 -0.751 0.000 0.763 285 E HN 0.476 nan 8.360 nan 0.000 0.491 286 K N -0.094 120.213 120.400 -0.156 0.000 2.314 286 K HA 0.141 4.462 4.320 0.003 0.000 0.198 286 K C 2.014 178.605 176.600 -0.014 0.000 1.045 286 K CA 0.670 56.917 56.287 -0.065 0.000 0.988 286 K CB 0.126 32.608 32.500 -0.030 0.000 0.783 286 K HN 0.158 nan 8.250 nan 0.000 0.484 287 M N 0.150 119.729 119.600 -0.035 0.000 2.357 287 M HA 0.037 4.518 4.480 0.003 0.000 0.266 287 M C 0.859 177.176 176.300 0.028 0.000 1.095 287 M CA 0.968 56.272 55.300 0.006 0.000 1.156 287 M CB 0.334 32.907 32.600 -0.046 0.000 1.365 287 M HN -0.016 nan 8.290 nan 0.000 0.447 288 L N 1.440 122.644 121.223 -0.032 0.000 3.035 288 L HA 0.232 4.574 4.340 0.003 0.000 0.232 288 L C -0.625 176.387 176.870 0.237 0.000 1.341 288 L CA -0.637 54.147 54.840 -0.093 0.000 1.177 288 L CB -0.213 41.795 42.059 -0.085 0.000 1.555 288 L HN -0.056 nan 8.230 nan 0.000 0.473 289 V N 0.699 120.784 119.914 0.285 0.000 2.465 289 V HA 0.028 4.150 4.120 0.003 0.000 0.279 289 V C 1.124 177.434 176.094 0.361 0.000 1.045 289 V CA -0.382 62.067 62.300 0.248 0.000 0.938 289 V CB 2.206 34.109 31.823 0.134 0.000 0.986 289 V HN 0.350 nan 8.190 nan 0.000 0.467 290 L N 3.102 124.485 121.223 0.268 0.000 1.994 290 L HA -0.014 4.327 4.340 0.003 0.000 0.208 290 L C 1.357 178.270 176.870 0.071 0.000 1.071 290 L CA 1.731 56.665 54.840 0.157 0.000 0.745 290 L CB -0.392 41.719 42.059 0.087 0.000 0.892 290 L HN 0.784 nan 8.230 nan 0.000 0.431 291 D N -0.845 119.594 120.400 0.066 0.000 2.349 291 D HA -0.037 4.605 4.640 0.003 0.000 0.266 291 D C 1.441 177.795 176.300 0.090 0.000 1.293 291 D CA 0.769 54.794 54.000 0.042 0.000 0.926 291 D CB 1.086 41.903 40.800 0.029 0.000 1.090 291 D HN 0.420 nan 8.370 nan 0.000 0.502 292 S N 2.796 118.560 115.700 0.106 0.000 2.442 292 S HA -0.180 4.291 4.470 0.003 0.000 0.236 292 S C 1.144 175.834 174.600 0.150 0.000 1.007 292 S CA 0.677 58.975 58.200 0.163 0.000 0.965 292 S CB 0.099 63.431 63.200 0.220 0.000 0.773 292 S HN 0.413 nan 8.310 nan 0.000 0.504 293 D N 1.516 121.990 120.400 0.124 0.000 2.264 293 D HA 0.017 4.659 4.640 0.003 0.000 0.208 293 D C 1.386 177.737 176.300 0.084 0.000 0.966 293 D CA 0.845 54.906 54.000 0.102 0.000 0.864 293 D CB -0.028 40.822 40.800 0.082 0.000 0.933 293 D HN 0.361 nan 8.370 nan 0.000 0.499 294 K N 0.200 120.650 120.400 0.085 0.000 2.358 294 K HA 0.165 4.486 4.320 0.003 0.000 0.197 294 K C 0.614 177.265 176.600 0.084 0.000 1.025 294 K CA -0.214 56.116 56.287 0.072 0.000 1.104 294 K CB 0.789 33.323 32.500 0.058 0.000 0.855 294 K HN 0.049 nan 8.250 nan 0.000 0.531 295 R N 0.893 121.460 120.500 0.112 0.000 2.490 295 R HA 0.232 4.574 4.340 0.003 0.000 0.280 295 R C 0.315 176.679 176.300 0.106 0.000 1.077 295 R CA -0.301 55.875 56.100 0.126 0.000 1.065 295 R CB 0.638 31.045 30.300 0.178 0.000 1.003 295 R HN 0.081 nan 8.270 nan 0.000 0.470 296 I N 2.099 122.725 120.570 0.094 0.000 2.813 296 I HA -0.050 4.122 4.170 0.003 0.000 0.287 296 I C 0.680 176.861 176.117 0.107 0.000 1.196 296 I CA 0.429 61.784 61.300 0.091 0.000 1.421 296 I CB 0.875 38.923 38.000 0.081 0.000 1.365 296 I HN 0.726 nan 8.210 nan 0.000 0.591 297 T N 3.588 118.205 114.554 0.104 0.000 2.881 297 T HA 0.470 4.822 4.350 0.003 0.000 0.278 297 T C 1.020 175.787 174.700 0.112 0.000 0.982 297 T CA -0.176 61.996 62.100 0.119 0.000 0.989 297 T CB 1.624 70.555 68.868 0.105 0.000 1.058 297 T HN 0.707 nan 8.240 nan 0.000 0.529 298 A N 1.023 123.917 122.820 0.124 0.000 1.902 298 A HA 0.173 4.495 4.320 0.003 0.000 0.217 298 A C 2.643 180.242 177.584 0.025 0.000 1.181 298 A CA 1.908 53.970 52.037 0.042 0.000 0.623 298 A CB -1.586 17.393 19.000 -0.035 0.000 0.818 298 A HN 1.264 nan 8.150 nan 0.000 0.443 299 A N -0.803 122.050 122.820 0.055 0.000 1.902 299 A HA -0.225 4.097 4.320 0.003 0.000 0.217 299 A C 2.135 179.762 177.584 0.071 0.000 1.181 299 A CA 1.753 53.827 52.037 0.062 0.000 0.623 299 A CB -0.582 18.463 19.000 0.075 0.000 0.818 299 A HN 0.653 nan 8.150 nan 0.000 0.443 300 Q N -0.769 119.079 119.800 0.080 0.000 2.079 300 Q HA -0.063 4.279 4.340 0.003 0.000 0.200 300 Q C 2.426 178.495 176.000 0.116 0.000 0.974 300 Q CA 1.312 57.168 55.803 0.089 0.000 0.840 300 Q CB -0.383 28.410 28.738 0.092 0.000 0.898 300 Q HN 0.685 nan 8.270 nan 0.000 0.430 301 A N 0.828 123.723 122.820 0.124 0.000 1.940 301 A HA -0.172 4.150 4.320 0.003 0.000 0.219 301 A C 2.035 179.774 177.584 0.258 0.000 1.176 301 A CA 1.124 53.280 52.037 0.199 0.000 0.631 301 A CB -0.692 18.397 19.000 0.148 0.000 0.814 301 A HN 0.309 nan 8.150 nan 0.000 0.446 302 L N -0.987 120.279 121.223 0.071 0.000 2.131 302 L HA -0.178 4.164 4.340 0.003 0.000 0.210 302 L C 2.741 179.518 176.870 -0.155 0.000 1.092 302 L CA 0.983 55.828 54.840 0.007 0.000 0.759 302 L CB -0.321 41.760 42.059 0.037 0.000 0.903 302 L HN 0.433 nan 8.230 nan 0.000 0.435 303 A N -2.272 120.428 122.820 -0.201 0.000 2.251 303 A HA -0.058 4.264 4.320 0.003 0.000 0.209 303 A C 0.982 178.558 177.584 -0.015 0.000 1.187 303 A CA -0.075 51.756 52.037 -0.344 0.000 0.823 303 A CB -0.628 18.300 19.000 -0.119 0.000 0.846 303 A HN 0.324 nan 8.150 nan 0.000 0.486 304 H N -0.073 119.055 119.070 0.096 0.000 2.790 304 H HA 0.314 4.872 4.556 0.003 0.000 0.358 304 H C 1.381 176.779 175.328 0.116 0.000 1.103 304 H CA 0.467 56.588 56.048 0.122 0.000 1.426 304 H CB 1.199 31.059 29.762 0.164 0.000 1.424 304 H HN 0.138 nan 8.280 nan 0.000 0.599 305 A N 4.986 127.656 122.820 -0.250 0.000 2.070 305 A HA -0.235 4.087 4.320 0.003 0.000 0.220 305 A C 1.943 179.586 177.584 0.100 0.000 1.159 305 A CA 1.046 53.039 52.037 -0.072 0.000 0.656 305 A CB -0.837 18.060 19.000 -0.173 0.000 0.800 305 A HN 0.836 nan 8.150 nan 0.000 0.453 306 Y N -0.201 120.159 120.300 0.099 0.000 2.193 306 Y HA -0.207 4.345 4.550 0.003 0.000 0.285 306 Y C 1.113 176.852 175.900 -0.268 0.000 1.166 306 Y CA 1.413 59.395 58.100 -0.197 0.000 1.181 306 Y CB -0.446 37.680 38.460 -0.556 0.000 0.976 306 Y HN 0.357 nan 8.280 nan 0.000 0.520 307 F N -1.017 119.073 119.950 0.233 0.000 2.660 307 F HA 0.342 4.870 4.527 0.002 0.000 0.297 307 F C 1.970 177.833 175.800 0.105 0.000 1.132 307 F CA 0.110 58.211 58.000 0.168 0.000 1.372 307 F CB -0.524 38.666 39.000 0.316 0.000 1.003 307 F HN 0.039 nan 8.300 nan 0.000 0.524 308 A N 0.993 123.903 122.820 0.150 0.000 1.927 308 A HA -0.311 4.011 4.320 0.003 0.000 0.220 308 A C 2.320 179.896 177.584 -0.013 0.000 1.185 308 A CA 2.297 54.383 52.037 0.083 0.000 0.639 308 A CB -0.704 18.309 19.000 0.020 0.000 0.820 308 A HN 0.615 nan 8.150 nan 0.000 0.451 309 Q N -2.685 117.022 119.800 -0.154 0.000 2.435 309 Q HA -0.052 4.289 4.340 0.003 0.000 0.207 309 Q C 1.335 176.982 176.000 -0.589 0.000 0.956 309 Q CA 1.439 57.006 55.803 -0.394 0.000 0.917 309 Q CB -0.307 28.106 28.738 -0.543 0.000 0.997 309 Q HN 0.763 nan 8.270 nan 0.000 0.497 310 Y N -0.899 119.301 120.300 -0.167 0.000 2.581 310 Y HA 0.172 4.724 4.550 0.003 0.000 0.271 310 Y C 0.575 176.225 175.900 -0.417 0.000 1.100 310 Y CA -0.542 57.305 58.100 -0.421 0.000 1.281 310 Y CB 0.341 38.317 38.460 -0.805 0.000 1.237 310 Y HN 0.226 nan 8.280 nan 0.000 0.514 311 H N 1.584 120.597 119.070 -0.095 0.000 2.886 311 H HA 0.224 4.782 4.556 0.003 0.000 0.329 311 H C -1.088 174.302 175.328 0.105 0.000 1.044 311 H CA 0.012 56.132 56.048 0.120 0.000 1.456 311 H CB 0.435 30.338 29.762 0.235 0.000 1.464 311 H HN 0.050 nan 8.280 nan 0.000 0.573 312 D N 5.903 126.090 120.400 -0.354 0.000 2.478 312 D HA 0.183 4.825 4.640 0.003 0.000 0.240 312 D C -2.326 173.779 176.300 -0.325 0.000 1.364 312 D CA -2.117 51.674 54.000 -0.348 0.000 0.987 312 D CB 1.756 42.495 40.800 -0.101 0.000 1.328 312 D HN 0.322 nan 8.370 nan 0.000 0.584 313 P HA 0.034 nan 4.420 nan 0.000 0.226 313 P C 0.393 177.686 177.300 -0.012 0.000 1.153 313 P CA 0.546 63.589 63.100 -0.095 0.000 0.777 313 P CB 0.444 32.151 31.700 0.011 0.000 0.794 314 D N -0.936 119.445 120.400 -0.032 0.000 2.349 314 D HA -0.041 4.600 4.640 0.003 0.000 0.224 314 D C 0.377 176.681 176.300 0.007 0.000 1.029 314 D CA 0.876 54.875 54.000 -0.002 0.000 0.879 314 D CB -0.108 40.687 40.800 -0.009 0.000 0.906 314 D HN 0.170 nan 8.370 nan 0.000 0.528 315 D N 0.345 120.752 120.400 0.012 0.000 2.819 315 D HA 0.078 4.720 4.640 0.003 0.000 0.326 315 D C -0.726 175.611 176.300 0.062 0.000 1.408 315 D CA -0.133 53.884 54.000 0.028 0.000 0.811 315 D CB 0.110 40.926 40.800 0.027 0.000 1.148 315 D HN -0.109 nan 8.370 nan 0.000 0.457 316 E N 1.427 121.675 120.200 0.080 0.000 3.386 316 E HA 0.225 4.577 4.350 0.003 0.000 0.236 316 E C -2.441 174.245 176.600 0.143 0.000 1.227 316 E CA -1.515 54.957 56.400 0.119 0.000 0.970 316 E CB 1.557 31.335 29.700 0.131 0.000 1.343 316 E HN 0.214 nan 8.360 nan 0.000 0.397 317 P HA 0.065 nan 4.420 nan 0.000 0.274 317 P C 0.020 177.491 177.300 0.285 0.000 1.237 317 P CA -0.397 62.822 63.100 0.198 0.000 0.793 317 P CB 1.001 32.804 31.700 0.171 0.000 0.977 318 V N -1.997 118.041 119.914 0.207 0.000 2.966 318 V HA 0.836 4.958 4.120 0.003 0.000 0.317 318 V C 0.096 176.237 176.094 0.079 0.000 1.070 318 V CA -1.232 61.142 62.300 0.122 0.000 1.008 318 V CB 0.725 32.575 31.823 0.045 0.000 1.070 318 V HN 0.724 nan 8.190 nan 0.000 0.457 319 A N 1.181 123.818 122.820 -0.305 0.000 2.302 319 A HA 0.549 4.871 4.320 0.003 0.000 0.285 319 A C -0.011 177.521 177.584 -0.086 0.000 1.105 319 A CA -0.529 51.217 52.037 -0.485 0.000 0.816 319 A CB 0.006 18.398 19.000 -1.013 0.000 1.067 319 A HN 0.962 nan 8.150 nan 0.000 0.489 320 D N 1.590 121.994 120.400 0.007 0.000 2.378 320 D HA 0.261 4.903 4.640 0.003 0.000 0.238 320 D C -2.101 174.341 176.300 0.237 0.000 1.180 320 D CA -0.488 53.577 54.000 0.109 0.000 0.895 320 D CB 0.061 40.920 40.800 0.099 0.000 1.192 320 D HN 0.290 nan 8.370 nan 0.000 0.438 321 P HA -0.008 nan 4.420 nan 0.000 0.266 321 P C -0.881 176.559 177.300 0.233 0.000 1.195 321 P CA 0.049 63.245 63.100 0.160 0.000 0.768 321 P CB 0.153 31.909 31.700 0.094 0.000 0.838 322 Y N 1.885 122.130 120.300 -0.091 0.000 2.326 322 Y HA 0.311 4.863 4.550 0.002 0.000 0.331 322 Y C -0.572 175.266 175.900 -0.103 0.000 0.962 322 Y CA -1.402 56.519 58.100 -0.299 0.000 1.167 322 Y CB 1.061 39.119 38.460 -0.670 0.000 1.148 322 Y HN 0.223 nan 8.280 nan 0.000 0.463 323 D N 4.798 124.899 120.400 -0.498 0.000 2.352 323 D HA 0.117 4.759 4.640 0.003 0.000 0.245 323 D C -0.110 175.874 176.300 -0.526 0.000 1.224 323 D CA 0.374 54.155 54.000 -0.365 0.000 0.879 323 D CB 0.905 41.625 40.800 -0.132 0.000 1.057 323 D HN 0.787 nan 8.370 nan 0.000 0.491 324 Q N 1.736 121.291 119.800 -0.409 0.000 2.204 324 Q HA 0.033 4.374 4.340 0.003 0.000 0.209 324 Q C 1.551 177.343 176.000 -0.348 0.000 0.861 324 Q CA -0.128 55.434 55.803 -0.402 0.000 0.971 324 Q CB 0.420 28.989 28.738 -0.281 0.000 1.095 324 Q HN 0.554 nan 8.270 nan 0.000 0.486 325 S N 0.450 116.073 115.700 -0.129 0.000 2.419 325 S HA -0.197 4.274 4.470 0.003 0.000 0.233 325 S C 1.742 176.346 174.600 0.007 0.000 1.016 325 S CA 0.834 58.999 58.200 -0.058 0.000 0.974 325 S CB -0.702 62.500 63.200 0.003 0.000 0.786 325 S HN 0.606 nan 8.310 nan 0.000 0.492 326 F N 2.340 122.359 119.950 0.115 0.000 2.250 326 F HA 0.076 4.605 4.527 0.003 0.000 0.301 326 F C 2.019 177.996 175.800 0.295 0.000 1.077 326 F CA 1.077 59.237 58.000 0.267 0.000 1.348 326 F CB -0.723 38.566 39.000 0.482 0.000 1.040 326 F HN 0.056 nan 8.300 nan 0.000 0.509 327 E N 1.118 120.938 120.200 -0.634 0.000 2.153 327 E HA -0.178 4.174 4.350 0.003 0.000 0.194 327 E C 2.363 178.910 176.600 -0.088 0.000 0.988 327 E CA 1.513 57.656 56.400 -0.428 0.000 0.811 327 E CB -0.510 28.875 29.700 -0.524 0.000 0.746 327 E HN 0.658 nan 8.360 nan 0.000 0.466 328 S N -0.012 115.660 115.700 -0.046 0.000 2.562 328 S HA 0.057 4.529 4.470 0.003 0.000 0.221 328 S C 1.007 175.653 174.600 0.077 0.000 0.975 328 S CA -0.105 58.099 58.200 0.007 0.000 0.918 328 S CB 0.148 63.339 63.200 -0.016 0.000 0.772 328 S HN 0.011 nan 8.310 nan 0.000 0.531 329 R N 1.356 121.957 120.500 0.168 0.000 2.404 329 R HA 0.428 4.770 4.340 0.003 0.000 0.291 329 R C -1.424 175.040 176.300 0.273 0.000 1.025 329 R CA -0.463 55.744 56.100 0.178 0.000 0.991 329 R CB 0.589 30.973 30.300 0.141 0.000 1.053 329 R HN 0.207 nan 8.270 nan 0.000 0.479 330 D N 2.785 123.271 120.400 0.144 0.000 2.461 330 D HA 0.288 4.929 4.640 0.003 0.000 0.240 330 D C -0.769 175.556 176.300 0.040 0.000 1.094 330 D CA -0.343 53.755 54.000 0.164 0.000 0.868 330 D CB 1.108 41.967 40.800 0.098 0.000 1.062 330 D HN -0.034 nan 8.370 nan 0.000 0.530 331 L N 1.428 122.663 121.223 0.020 0.000 2.301 331 L HA 0.527 4.868 4.340 0.003 0.000 0.264 331 L C -0.148 176.630 176.870 -0.153 0.000 1.016 331 L CA -0.885 53.752 54.840 -0.338 0.000 0.821 331 L CB 1.438 42.798 42.059 -1.164 0.000 1.346 331 L HN 0.233 nan 8.230 nan 0.000 0.429 332 L N 1.790 122.901 121.223 -0.188 0.000 2.453 332 L HA 0.258 4.599 4.340 0.003 0.000 0.261 332 L C 1.592 178.473 176.870 0.019 0.000 1.179 332 L CA -0.276 54.533 54.840 -0.051 0.000 0.813 332 L CB 0.379 42.395 42.059 -0.071 0.000 1.110 332 L HN 0.562 nan 8.230 nan 0.000 0.466 333 I N 0.521 121.158 120.570 0.112 0.000 2.194 333 I HA -0.301 3.870 4.170 0.003 0.000 0.246 333 I C 1.725 177.882 176.117 0.067 0.000 1.093 333 I CA 1.340 62.743 61.300 0.172 0.000 1.355 333 I CB -0.205 37.861 38.000 0.110 0.000 1.046 333 I HN 0.764 nan 8.210 nan 0.000 0.413 334 D N 0.638 121.023 120.400 -0.025 0.000 2.144 334 D HA -0.166 4.476 4.640 0.003 0.000 0.199 334 D C 2.107 178.346 176.300 -0.102 0.000 0.984 334 D CA 1.146 55.097 54.000 -0.082 0.000 0.834 334 D CB -0.116 40.634 40.800 -0.083 0.000 0.955 334 D HN 0.450 nan 8.370 nan 0.000 0.465 335 E N -0.428 119.683 120.200 -0.148 0.000 2.047 335 E HA -0.153 4.198 4.350 0.003 0.000 0.191 335 E C 2.222 178.674 176.600 -0.247 0.000 0.987 335 E CA 0.746 56.994 56.400 -0.253 0.000 0.799 335 E CB -0.216 29.247 29.700 -0.394 0.000 0.752 335 E HN 0.417 nan 8.360 nan 0.000 0.449 336 W N 1.565 122.803 121.300 -0.103 0.000 2.338 336 W HA -0.170 4.491 4.660 0.002 0.000 0.304 336 W C 2.512 179.012 176.519 -0.032 0.000 1.212 336 W CA 0.801 58.079 57.345 -0.112 0.000 1.264 336 W CB -0.008 29.453 29.460 0.002 0.000 1.142 336 W HN 0.026 nan 8.180 nan 0.000 0.512 337 K N 0.169 120.641 120.400 0.120 0.000 2.057 337 K HA -0.208 4.113 4.320 0.003 0.000 0.207 337 K C 2.342 178.981 176.600 0.064 0.000 1.049 337 K CA 1.769 57.949 56.287 -0.179 0.000 0.931 337 K CB -0.503 31.644 32.500 -0.588 0.000 0.714 337 K HN -0.032 nan 8.250 nan 0.000 0.440 338 S N 0.426 116.137 115.700 0.018 0.000 2.368 338 S HA -0.058 4.413 4.470 0.003 0.000 0.224 338 S C 1.905 176.572 174.600 0.112 0.000 1.029 338 S CA 0.948 59.184 58.200 0.061 0.000 0.988 338 S CB -0.247 62.942 63.200 -0.019 0.000 0.838 338 S HN 0.344 nan 8.310 nan 0.000 0.462 339 L N 0.788 122.035 121.223 0.039 0.000 2.042 339 L HA -0.120 4.221 4.340 0.003 0.000 0.210 339 L C 2.771 179.812 176.870 0.285 0.000 1.076 339 L CA 1.709 56.571 54.840 0.035 0.000 0.749 339 L CB -1.103 40.749 42.059 -0.344 0.000 0.893 339 L HN 0.336 nan 8.230 nan 0.000 0.432 340 T N -1.572 113.232 114.554 0.416 0.000 2.746 340 T HA -0.241 4.110 4.350 0.003 0.000 0.267 340 T C 1.699 176.617 174.700 0.362 0.000 1.039 340 T CA 1.298 63.732 62.100 0.556 0.000 1.142 340 T CB -0.375 68.946 68.868 0.755 0.000 0.866 340 T HN 0.265 nan 8.240 nan 0.000 0.444 341 Y N 2.443 122.807 120.300 0.106 0.000 2.181 341 Y HA -0.164 4.387 4.550 0.002 0.000 0.288 341 Y C 2.009 177.826 175.900 -0.139 0.000 1.146 341 Y CA 1.337 59.242 58.100 -0.326 0.000 1.164 341 Y CB -0.436 37.770 38.460 -0.422 0.000 0.982 341 Y HN 0.156 nan 8.280 nan 0.000 0.515 342 D N -0.124 120.267 120.400 -0.016 0.000 2.144 342 D HA -0.156 4.486 4.640 0.003 0.000 0.199 342 D C 1.969 178.256 176.300 -0.022 0.000 0.984 342 D CA 1.307 55.277 54.000 -0.051 0.000 0.834 342 D CB -0.184 40.644 40.800 0.045 0.000 0.955 342 D HN 0.454 nan 8.370 nan 0.000 0.465 343 E N 0.474 120.717 120.200 0.071 0.000 2.150 343 E HA -0.078 4.274 4.350 0.003 0.000 0.193 343 E C 2.398 179.036 176.600 0.065 0.000 0.985 343 E CA 0.239 56.698 56.400 0.099 0.000 0.814 343 E CB -0.051 29.735 29.700 0.143 0.000 0.752 343 E HN 0.186 nan 8.360 nan 0.000 0.466 344 V N 1.707 121.606 119.914 -0.025 0.000 2.307 344 V HA -0.218 3.904 4.120 0.003 0.000 0.245 344 V C 2.327 178.390 176.094 -0.051 0.000 1.045 344 V CA 1.137 63.405 62.300 -0.054 0.000 1.024 344 V CB -0.333 31.396 31.823 -0.157 0.000 0.651 344 V HN 0.197 nan 8.190 nan 0.000 0.449 345 I N 1.302 121.743 120.570 -0.214 0.000 2.315 345 I HA -0.140 4.032 4.170 0.003 0.000 0.248 345 I C 2.544 178.644 176.117 -0.028 0.000 1.117 345 I CA 2.120 63.316 61.300 -0.174 0.000 1.404 345 I CB -1.405 36.407 38.000 -0.314 0.000 1.071 345 I HN 0.542 nan 8.210 nan 0.000 0.419 346 S N 0.137 115.840 115.700 0.006 0.000 2.562 346 S HA -0.043 4.428 4.470 0.003 0.000 0.221 346 S C 0.827 175.477 174.600 0.083 0.000 0.975 346 S CA -0.421 57.803 58.200 0.039 0.000 0.918 346 S CB -0.908 62.317 63.200 0.041 0.000 0.772 346 S HN 0.210 nan 8.310 nan 0.000 0.531 347 F N 3.016 122.965 119.950 -0.000 0.000 2.608 347 F HA 0.354 4.883 4.527 0.003 0.000 0.380 347 F C -0.342 175.474 175.800 0.027 0.000 1.083 347 F CA -0.331 57.684 58.000 0.024 0.000 1.266 347 F CB 0.546 39.568 39.000 0.036 0.000 1.076 347 F HN -0.066 nan 8.300 nan 0.000 0.574 348 V N 8.783 128.195 119.914 -0.837 0.000 2.378 348 V HA 0.327 4.448 4.120 0.003 0.000 0.288 348 V C -1.862 173.598 176.094 -1.057 0.000 1.016 348 V CA -1.629 60.267 62.300 -0.673 0.000 0.840 348 V CB 1.217 32.846 31.823 -0.324 0.000 0.994 348 V HN 0.690 nan 8.190 nan 0.000 0.431 349 P HA 0.325 nan 4.420 nan 0.000 0.272 349 P C -2.632 174.557 177.300 -0.185 0.000 1.240 349 P CA -1.102 61.781 63.100 -0.361 0.000 0.791 349 P CB -0.144 31.557 31.700 0.001 0.000 0.978 350 P HA 0.291 nan 4.420 nan 0.000 0.275 350 P C -2.066 175.228 177.300 -0.011 0.000 1.266 350 P CA -1.285 61.805 63.100 -0.017 0.000 0.793 350 P CB -1.326 30.401 31.700 0.046 0.000 1.074 351 P HA 0.000 nan 4.420 nan 0.000 0.216 351 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 351 P CB 0.000 31.697 31.700 -0.005 0.000 0.726