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 2f27_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASLPVLQKE SVFQSGAHAY RIPALLYLPG QQSLLAFAEQ RASKKDEHAE DATA SEQUENCE LIVLRRGDYD APTHQVQWQA QEVVAQARLD GHRSMNPCPL YDAQTGTLFL DATA SEQUENCE FFIAIPGQVT QEQQLQTRAN VTRLCQVTST DHGRTWSSPR DLTDAAIGPA DATA SEQUENCE YREWSTFAVG PGHCLQLNDR ARSLVVPAYA YRKLHPIQRP IPSAFCFLSH DATA SEQUENCE DHGRTWARGH FVAQDTLECQ VAEVEXXXQR VVTLNARSHL RARVQAQSTN DATA SEQUENCE DGLDFQESQL VKKLVEPPPQ GCQGSVISFP SPRXXXXSPA QWLLYTHPTH DATA SEQUENCE SWQRADLGAY LNPRPPAPEA WSEPVLLAKG SCAYSDLQSM GTGPDGSPLF DATA SEQUENCE GCLYEANDYE EIVFLMFTLK QAFPAEY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.279 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 A N 1.765 124.563 122.820 -0.036 0.000 2.386 2 A HA 0.639 4.983 4.320 0.041 0.000 0.248 2 A C 0.616 178.164 177.584 -0.060 0.000 1.082 2 A CA 0.207 52.221 52.037 -0.039 0.000 0.789 2 A CB -0.088 18.892 19.000 -0.033 0.000 1.025 2 A HN 0.717 nan 8.150 nan 0.000 0.490 3 S N 1.187 116.848 115.700 -0.065 0.000 2.617 3 S HA 0.354 4.848 4.470 0.041 0.000 0.255 3 S C 0.228 174.761 174.600 -0.112 0.000 1.318 3 S CA -0.544 57.597 58.200 -0.098 0.000 0.978 3 S CB 0.086 63.228 63.200 -0.096 0.000 0.961 3 S HN 1.127 nan 8.310 nan 0.000 0.582 4 L N 2.445 123.569 121.223 -0.164 0.000 2.513 4 L HA 0.296 4.660 4.340 0.041 0.000 0.272 4 L C -2.112 174.682 176.870 -0.127 0.000 1.187 4 L CA -1.264 53.467 54.840 -0.181 0.000 0.895 4 L CB -0.292 41.588 42.059 -0.298 0.000 1.147 4 L HN 0.505 nan 8.230 nan 0.000 0.483 5 P HA 0.200 nan 4.420 nan 0.000 0.276 5 P C -0.935 176.347 177.300 -0.029 0.000 1.243 5 P CA -0.191 62.883 63.100 -0.043 0.000 0.768 5 P CB 1.110 32.793 31.700 -0.029 0.000 0.856 6 V N 1.274 121.193 119.914 0.009 0.000 3.158 6 V HA 0.356 4.501 4.120 0.041 0.000 0.315 6 V C 1.544 177.700 176.094 0.102 0.000 1.148 6 V CA -0.864 61.478 62.300 0.070 0.000 1.042 6 V CB 1.198 33.076 31.823 0.091 0.000 1.101 6 V HN 0.309 nan 8.190 nan 0.000 0.448 7 L N -0.332 120.978 121.223 0.146 0.000 2.141 7 L HA 0.158 4.522 4.340 0.041 0.000 0.209 7 L C 1.219 178.192 176.870 0.172 0.000 1.094 7 L CA 1.610 56.553 54.840 0.173 0.000 0.763 7 L CB -0.130 42.053 42.059 0.206 0.000 0.908 7 L HN 0.921 nan 8.230 nan 0.000 0.437 8 Q N -0.428 119.461 119.800 0.148 0.000 2.426 8 Q HA 0.333 4.698 4.340 0.041 0.000 0.278 8 Q C -1.416 174.649 176.000 0.108 0.000 1.007 8 Q CA -0.715 55.178 55.803 0.151 0.000 0.850 8 Q CB 2.171 31.053 28.738 0.241 0.000 1.427 8 Q HN -0.072 nan 8.270 nan 0.000 0.391 9 K N 2.548 123.025 120.400 0.127 0.000 2.652 9 K HA 0.382 4.726 4.320 0.041 0.000 0.249 9 K C -1.995 174.684 176.600 0.132 0.000 0.986 9 K CA -0.227 56.127 56.287 0.112 0.000 0.867 9 K CB 1.596 34.149 32.500 0.088 0.000 1.201 9 K HN 0.672 nan 8.250 nan 0.000 0.450 10 E N 2.460 122.758 120.200 0.164 0.000 2.343 10 E HA 0.281 4.656 4.350 0.041 0.000 0.278 10 E C -1.434 175.179 176.600 0.023 0.000 0.910 10 E CA -0.715 55.758 56.400 0.121 0.000 0.757 10 E CB 1.835 31.662 29.700 0.211 0.000 1.218 10 E HN 0.442 nan 8.360 nan 0.000 0.435 11 S N 2.536 118.207 115.700 -0.049 0.000 2.455 11 S HA 0.108 4.602 4.470 0.041 0.000 0.278 11 S C 0.987 175.442 174.600 -0.242 0.000 1.216 11 S CA -0.333 57.793 58.200 -0.124 0.000 1.055 11 S CB 0.986 64.132 63.200 -0.089 0.000 0.939 11 S HN 0.501 nan 8.310 nan 0.000 0.494 12 V N 0.338 120.016 119.914 -0.393 0.000 3.471 12 V HA 0.472 4.617 4.120 0.041 0.000 0.258 12 V C -0.200 175.305 176.094 -0.981 0.000 1.192 12 V CA 0.468 62.297 62.300 -0.785 0.000 1.116 12 V CB -0.667 30.436 31.823 -1.199 0.000 0.792 12 V HN 0.565 nan 8.190 nan 0.000 0.459 13 F N 0.217 119.979 119.950 -0.313 0.000 2.591 13 F HA 0.793 5.344 4.527 0.041 0.000 0.309 13 F C -0.229 175.430 175.800 -0.235 0.000 1.098 13 F CA -0.769 56.999 58.000 -0.385 0.000 0.937 13 F CB 2.222 40.986 39.000 -0.394 0.000 1.250 13 F HN -0.042 nan 8.300 nan 0.000 0.447 14 Q N 0.721 120.507 119.800 -0.022 0.000 2.379 14 Q HA 0.481 4.846 4.340 0.041 0.000 0.278 14 Q C -1.132 175.010 176.000 0.237 0.000 1.068 14 Q CA -1.099 54.753 55.803 0.082 0.000 0.816 14 Q CB 2.787 31.541 28.738 0.028 0.000 1.387 14 Q HN 0.597 nan 8.270 nan 0.000 0.413 15 S N 0.184 116.026 115.700 0.238 0.000 2.560 15 S HA 0.478 4.972 4.470 0.041 0.000 0.284 15 S C 0.193 174.908 174.600 0.191 0.000 1.327 15 S CA 0.486 58.835 58.200 0.247 0.000 1.055 15 S CB 0.789 64.074 63.200 0.141 0.000 0.868 15 S HN 0.796 nan 8.310 nan 0.000 0.506 16 G N 0.787 109.702 108.800 0.192 0.000 3.535 16 G HA2 0.471 4.456 3.960 0.041 0.000 0.169 16 G HA3 0.471 4.456 3.960 0.041 0.000 0.169 16 G C 0.625 175.553 174.900 0.046 0.000 1.241 16 G CA 0.139 45.312 45.100 0.121 0.000 1.334 16 G HN 0.711 nan 8.290 nan 0.000 0.717 17 A N -0.564 122.265 122.820 0.015 0.000 2.123 17 A HA 0.385 4.729 4.320 0.041 0.000 0.214 17 A C 0.911 178.259 177.584 -0.394 0.000 1.152 17 A CA 0.847 52.778 52.037 -0.177 0.000 0.728 17 A CB -0.383 18.495 19.000 -0.202 0.000 0.814 17 A HN 0.478 nan 8.150 nan 0.000 0.464 18 H N -2.186 116.875 119.070 -0.014 0.000 2.894 18 H HA 0.661 5.240 4.556 0.039 0.000 0.368 18 H C -0.453 174.714 175.328 -0.268 0.000 1.181 18 H CA -0.245 55.687 56.048 -0.192 0.000 1.146 18 H CB 1.796 31.346 29.762 -0.353 0.000 1.839 18 H HN 0.222 nan 8.280 nan 0.000 0.557 19 A N 1.083 123.755 122.820 -0.247 0.000 2.311 19 A HA 0.653 4.997 4.320 0.041 0.000 0.334 19 A C -1.597 175.659 177.584 -0.546 0.000 1.139 19 A CA -0.491 51.428 52.037 -0.198 0.000 0.830 19 A CB 0.723 19.678 19.000 -0.076 0.000 1.234 19 A HN 0.553 nan 8.150 nan 0.000 0.483 20 Y N 0.386 120.680 120.300 -0.009 0.000 2.361 20 Y HA 0.663 5.237 4.550 0.040 0.000 0.337 20 Y C 0.531 176.379 175.900 -0.086 0.000 0.965 20 Y CA -0.404 57.632 58.100 -0.106 0.000 1.091 20 Y CB 2.010 40.365 38.460 -0.175 0.000 1.182 20 Y HN 0.750 nan 8.280 nan 0.000 0.450 21 R N 2.063 122.546 120.500 -0.027 0.000 2.831 21 R HA 0.585 4.950 4.340 0.041 0.000 0.266 21 R C -1.301 174.970 176.300 -0.049 0.000 1.051 21 R CA -1.179 54.902 56.100 -0.033 0.000 0.943 21 R CB 2.032 32.258 30.300 -0.123 0.000 1.228 21 R HN 0.647 nan 8.270 nan 0.000 0.467 22 I N 0.106 120.656 120.570 -0.033 0.000 7.141 22 I HA -0.140 4.054 4.170 0.041 0.000 0.126 22 I C -2.322 173.878 176.117 0.138 0.000 1.833 22 I CA -0.242 61.097 61.300 0.064 0.000 2.047 22 I CB -2.223 35.794 38.000 0.028 0.000 3.597 22 I HN 0.502 nan 8.210 nan 0.000 0.172 23 P HA 0.504 nan 4.420 nan 0.000 0.274 23 P C -0.364 177.112 177.300 0.293 0.000 1.231 23 P CA -0.102 63.137 63.100 0.231 0.000 0.790 23 P CB 2.090 33.944 31.700 0.257 0.000 0.951 24 A N 2.505 125.535 122.820 0.350 0.000 2.459 24 A HA 0.608 4.952 4.320 0.041 0.000 0.296 24 A C -1.660 176.229 177.584 0.509 0.000 1.039 24 A CA -0.579 51.700 52.037 0.403 0.000 0.698 24 A CB 1.063 20.266 19.000 0.338 0.000 1.261 24 A HN 0.500 nan 8.150 nan 0.000 0.405 25 L N 2.312 123.823 121.223 0.479 0.000 2.365 25 L HA 0.895 5.260 4.340 0.041 0.000 0.273 25 L C -1.553 175.590 176.870 0.455 0.000 1.000 25 L CA -0.696 54.425 54.840 0.469 0.000 0.819 25 L CB 1.807 44.122 42.059 0.427 0.000 1.284 25 L HN 0.726 nan 8.230 nan 0.000 0.418 26 L N 4.786 126.284 121.223 0.459 0.000 2.438 26 L HA 0.481 4.845 4.340 0.041 0.000 0.270 26 L C -1.783 175.292 176.870 0.342 0.000 0.972 26 L CA -0.316 54.773 54.840 0.414 0.000 0.831 26 L CB 1.629 43.982 42.059 0.489 0.000 1.273 26 L HN 0.598 nan 8.230 nan 0.000 0.405 27 Y N 5.363 125.759 120.300 0.159 0.000 2.326 27 Y HA 0.602 5.176 4.550 0.040 0.000 0.337 27 Y C -0.988 174.921 175.900 0.015 0.000 1.023 27 Y CA -0.785 57.357 58.100 0.070 0.000 1.143 27 Y CB 1.066 39.554 38.460 0.046 0.000 1.183 27 Y HN 0.525 nan 8.280 nan 0.000 0.485 28 L N 10.006 130.802 121.223 -0.711 0.000 2.321 28 L HA 0.298 4.662 4.340 0.041 0.000 0.272 28 L C -1.506 174.775 176.870 -0.981 0.000 1.050 28 L CA -1.746 52.657 54.840 -0.728 0.000 0.893 28 L CB 1.076 42.783 42.059 -0.588 0.000 1.272 28 L HN 0.575 nan 8.230 nan 0.000 0.435 29 P HA -0.211 nan 4.420 nan 0.000 0.216 29 P C 1.408 178.537 177.300 -0.284 0.000 1.157 29 P CA 1.717 64.557 63.100 -0.434 0.000 0.880 29 P CB 0.325 32.008 31.700 -0.028 0.000 0.791 30 G N -0.520 108.121 108.800 -0.264 0.000 2.484 30 G HA2 -0.175 3.809 3.960 0.041 0.000 0.218 30 G HA3 -0.175 3.809 3.960 0.041 0.000 0.218 30 G C 1.573 176.310 174.900 -0.270 0.000 1.130 30 G CA 0.359 45.339 45.100 -0.200 0.000 0.784 30 G HN 0.274 nan 8.290 nan 0.000 0.543 31 Q N -0.841 118.717 119.800 -0.404 0.000 2.396 31 Q HA 0.098 4.463 4.340 0.041 0.000 0.209 31 Q C 0.906 176.748 176.000 -0.263 0.000 0.906 31 Q CA 0.310 55.892 55.803 -0.368 0.000 0.927 31 Q CB 0.336 28.784 28.738 -0.483 0.000 1.069 31 Q HN 0.691 nan 8.270 nan 0.000 0.523 32 Q N 1.132 120.757 119.800 -0.291 0.000 2.475 32 Q HA -0.179 4.185 4.340 0.041 0.000 0.280 32 Q C -0.949 175.005 176.000 -0.077 0.000 1.234 32 Q CA 0.594 56.331 55.803 -0.109 0.000 0.873 32 Q CB -1.127 27.620 28.738 0.014 0.000 1.256 32 Q HN 0.377 nan 8.270 nan 0.000 0.475 33 S N -1.388 114.167 115.700 -0.243 0.000 2.599 33 S HA 0.880 5.374 4.470 0.041 0.000 0.287 33 S C -0.449 174.071 174.600 -0.134 0.000 1.105 33 S CA -1.119 56.978 58.200 -0.172 0.000 0.899 33 S CB 2.068 65.150 63.200 -0.196 0.000 1.100 33 S HN 0.250 nan 8.310 nan 0.000 0.482 34 L N 1.102 122.260 121.223 -0.109 0.000 2.334 34 L HA 0.604 4.968 4.340 0.041 0.000 0.273 34 L C -1.011 175.914 176.870 0.092 0.000 1.013 34 L CA -0.915 53.951 54.840 0.045 0.000 0.816 34 L CB 1.654 43.737 42.059 0.040 0.000 1.278 34 L HN 0.579 nan 8.230 nan 0.000 0.431 35 L N 2.716 124.055 121.223 0.192 0.000 2.316 35 L HA 0.613 4.977 4.340 0.041 0.000 0.280 35 L C -0.205 176.739 176.870 0.124 0.000 1.006 35 L CA -0.479 54.417 54.840 0.093 0.000 0.836 35 L CB 1.686 43.809 42.059 0.108 0.000 1.221 35 L HN 0.646 nan 8.230 nan 0.000 0.418 36 A N 4.400 127.264 122.820 0.073 0.000 2.249 36 A HA 0.760 5.104 4.320 0.041 0.000 0.314 36 A C -0.923 176.685 177.584 0.041 0.000 1.290 36 A CA -0.249 51.861 52.037 0.121 0.000 0.893 36 A CB 0.157 19.104 19.000 -0.089 0.000 1.165 36 A HN 0.512 nan 8.150 nan 0.000 0.530 37 F N 1.470 121.566 119.950 0.244 0.000 2.483 37 F HA 0.783 5.333 4.527 0.039 0.000 0.329 37 F C 0.655 176.460 175.800 0.008 0.000 1.064 37 F CA 0.077 58.157 58.000 0.134 0.000 0.986 37 F CB 2.271 41.330 39.000 0.098 0.000 1.218 37 F HN 0.765 nan 8.300 nan 0.000 0.484 38 A N 0.938 123.780 122.820 0.037 0.000 2.608 38 A HA 0.533 4.877 4.320 0.041 0.000 0.292 38 A C -1.527 175.977 177.584 -0.133 0.000 1.066 38 A CA -0.900 51.030 52.037 -0.177 0.000 0.676 38 A CB 1.092 19.662 19.000 -0.718 0.000 1.277 38 A HN 0.704 nan 8.150 nan 0.000 0.413 39 E N 0.956 121.088 120.200 -0.114 0.000 2.229 39 E HA 0.295 4.670 4.350 0.041 0.000 0.283 39 E C -0.418 176.069 176.600 -0.187 0.000 1.030 39 E CA -0.229 56.097 56.400 -0.122 0.000 0.836 39 E CB 1.230 30.869 29.700 -0.102 0.000 1.068 39 E HN 0.519 nan 8.360 nan 0.000 0.401 40 Q N 4.769 124.432 119.800 -0.227 0.000 2.331 40 Q HA 0.182 4.546 4.340 0.041 0.000 0.257 40 Q C -0.831 174.957 176.000 -0.353 0.000 0.957 40 Q CA -0.520 55.022 55.803 -0.434 0.000 0.923 40 Q CB 0.532 29.049 28.738 -0.368 0.000 1.212 40 Q HN 0.412 nan 8.270 nan 0.000 0.443 41 R N 2.317 122.612 120.500 -0.342 0.000 2.832 41 R HA 0.531 4.896 4.340 0.041 0.000 0.271 41 R C 0.171 176.443 176.300 -0.046 0.000 0.996 41 R CA -0.263 55.746 56.100 -0.152 0.000 0.977 41 R CB 1.181 31.412 30.300 -0.115 0.000 1.168 41 R HN 0.665 nan 8.270 nan 0.000 0.482 42 A N 0.738 123.568 122.820 0.017 0.000 2.066 42 A HA -0.039 4.306 4.320 0.041 0.000 0.218 42 A C 0.799 178.363 177.584 -0.034 0.000 1.157 42 A CA 1.441 53.480 52.037 0.003 0.000 0.670 42 A CB -0.124 18.817 19.000 -0.099 0.000 0.804 42 A HN 0.790 nan 8.150 nan 0.000 0.453 43 S N -2.757 112.958 115.700 0.025 0.000 2.727 43 S HA 0.405 4.900 4.470 0.041 0.000 0.278 43 S C 0.108 174.718 174.600 0.016 0.000 1.186 43 S CA -0.280 57.948 58.200 0.046 0.000 0.836 43 S CB 0.534 63.829 63.200 0.158 0.000 1.186 43 S HN 0.106 nan 8.310 nan 0.000 0.499 44 K N 0.426 120.822 120.400 -0.007 0.000 2.288 44 K HA 0.099 4.443 4.320 0.041 0.000 0.201 44 K C 0.126 176.639 176.600 -0.145 0.000 1.048 44 K CA 0.623 56.863 56.287 -0.079 0.000 0.956 44 K CB -0.243 32.221 32.500 -0.061 0.000 0.746 44 K HN 0.389 nan 8.250 nan 0.000 0.461 45 K N 1.736 122.064 120.400 -0.118 0.000 2.448 45 K HA -0.044 4.301 4.320 0.041 0.000 0.278 45 K C 0.214 176.685 176.600 -0.214 0.000 1.009 45 K CA -0.231 55.924 56.287 -0.220 0.000 0.995 45 K CB 0.638 32.912 32.500 -0.377 0.000 0.917 45 K HN -0.021 nan 8.250 nan 0.000 0.481 46 D N 2.394 122.668 120.400 -0.209 0.000 2.116 46 D HA -0.214 4.451 4.640 0.041 0.000 0.193 46 D C 1.584 177.807 176.300 -0.128 0.000 0.998 46 D CA 1.509 55.414 54.000 -0.158 0.000 0.836 46 D CB 0.106 40.827 40.800 -0.132 0.000 0.951 46 D HN 0.663 nan 8.370 nan 0.000 0.449 47 E N 0.417 120.510 120.200 -0.178 0.000 2.516 47 E HA -0.165 4.210 4.350 0.041 0.000 0.199 47 E C 0.529 177.134 176.600 0.008 0.000 1.069 47 E CA 0.723 57.055 56.400 -0.113 0.000 0.876 47 E CB -0.329 29.290 29.700 -0.135 0.000 0.843 47 E HN 0.395 nan 8.360 nan 0.000 0.530 48 H N 0.887 119.918 119.070 -0.064 0.000 2.517 48 H HA 0.452 5.032 4.556 0.039 0.000 0.282 48 H C 0.456 175.743 175.328 -0.069 0.000 1.023 48 H CA -0.185 55.827 56.048 -0.060 0.000 1.169 48 H CB -0.047 29.678 29.762 -0.061 0.000 1.454 48 H HN 0.263 nan 8.280 nan 0.000 0.556 49 A N 0.689 123.528 122.820 0.031 0.000 2.466 49 A HA 0.222 4.566 4.320 0.041 0.000 0.238 49 A C 0.658 178.228 177.584 -0.024 0.000 1.074 49 A CA 0.088 52.108 52.037 -0.028 0.000 0.774 49 A CB 0.745 19.720 19.000 -0.041 0.000 1.015 49 A HN 0.516 nan 8.150 nan 0.000 0.498 50 E N 0.572 120.733 120.200 -0.066 0.000 3.635 50 E HA 0.363 4.737 4.350 0.041 0.000 0.183 50 E C -0.433 176.116 176.600 -0.085 0.000 1.263 50 E CA -0.326 56.035 56.400 -0.064 0.000 1.427 50 E CB 0.113 29.762 29.700 -0.085 0.000 1.724 50 E HN 0.574 nan 8.360 nan 0.000 0.520 51 L N 0.921 122.063 121.223 -0.135 0.000 2.230 51 L HA 0.571 4.936 4.340 0.041 0.000 0.255 51 L C -0.703 176.067 176.870 -0.166 0.000 1.039 51 L CA -1.063 53.685 54.840 -0.153 0.000 0.846 51 L CB 1.851 43.822 42.059 -0.147 0.000 1.419 51 L HN 0.055 nan 8.230 nan 0.000 0.435 52 I N 1.485 121.941 120.570 -0.189 0.000 2.377 52 I HA 0.410 4.605 4.170 0.041 0.000 0.293 52 I C -0.286 175.787 176.117 -0.074 0.000 0.987 52 I CA -0.817 60.394 61.300 -0.147 0.000 1.185 52 I CB 1.859 39.721 38.000 -0.231 0.000 1.341 52 I HN 0.254 nan 8.210 nan 0.000 0.455 53 V N 4.547 124.453 119.914 -0.013 0.000 3.093 53 V HA 0.763 4.908 4.120 0.041 0.000 0.320 53 V C -0.767 175.389 176.094 0.104 0.000 1.093 53 V CA -0.827 61.504 62.300 0.053 0.000 1.016 53 V CB 2.097 33.990 31.823 0.117 0.000 1.096 53 V HN 0.596 nan 8.190 nan 0.000 0.452 54 L N 1.428 122.717 121.223 0.109 0.000 2.472 54 L HA 0.752 5.116 4.340 0.041 0.000 0.260 54 L C -0.787 176.108 176.870 0.042 0.000 0.963 54 L CA -0.460 54.374 54.840 -0.010 0.000 0.829 54 L CB 2.268 44.231 42.059 -0.159 0.000 1.348 54 L HN 0.846 nan 8.230 nan 0.000 0.408 55 R N 3.221 123.720 120.500 -0.001 0.000 2.561 55 R HA 0.540 4.904 4.340 0.041 0.000 0.297 55 R C -1.107 175.282 176.300 0.147 0.000 0.969 55 R CA -0.893 55.213 56.100 0.010 0.000 0.879 55 R CB 2.455 32.627 30.300 -0.213 0.000 1.178 55 R HN 0.647 nan 8.270 nan 0.000 0.445 56 R N 1.413 121.996 120.500 0.139 0.000 2.265 56 R HA 0.421 4.785 4.340 0.041 0.000 0.319 56 R C -0.615 175.697 176.300 0.020 0.000 1.006 56 R CA -0.292 55.858 56.100 0.083 0.000 0.880 56 R CB 1.341 31.644 30.300 0.005 0.000 1.077 56 R HN 0.788 nan 8.270 nan 0.000 0.454 57 G N 2.726 111.343 108.800 -0.306 0.000 2.416 57 G HA2 0.304 4.288 3.960 0.041 0.000 0.329 57 G HA3 0.304 4.288 3.960 0.041 0.000 0.329 57 G C -1.230 173.298 174.900 -0.618 0.000 1.173 57 G CA -0.559 43.940 45.100 -1.001 0.000 0.929 57 G HN 0.636 nan 8.290 nan 0.000 0.475 58 D N 0.422 120.524 120.400 -0.497 0.000 2.308 58 D HA 0.175 4.840 4.640 0.041 0.000 0.242 58 D C -1.058 175.118 176.300 -0.207 0.000 1.059 58 D CA -0.216 53.624 54.000 -0.267 0.000 0.830 58 D CB 2.357 43.042 40.800 -0.192 0.000 1.161 58 D HN 0.358 nan 8.370 nan 0.000 0.494 59 Y N 1.719 121.903 120.300 -0.194 0.000 2.393 59 Y HA 0.148 4.722 4.550 0.040 0.000 0.338 59 Y C -0.163 175.687 175.900 -0.084 0.000 1.029 59 Y CA -0.345 57.684 58.100 -0.119 0.000 1.239 59 Y CB 0.710 39.153 38.460 -0.029 0.000 1.170 59 Y HN 0.218 nan 8.280 nan 0.000 0.515 60 D N 4.775 124.847 120.400 -0.548 0.000 2.317 60 D HA 0.406 5.070 4.640 0.041 0.000 0.234 60 D C 0.578 176.532 176.300 -0.577 0.000 1.112 60 D CA 0.243 53.998 54.000 -0.408 0.000 0.840 60 D CB 1.462 42.080 40.800 -0.305 0.000 1.078 60 D HN 0.718 nan 8.370 nan 0.000 0.486 61 A N 5.116 127.774 122.820 -0.271 0.000 1.877 61 A HA -0.013 4.332 4.320 0.041 0.000 0.216 61 A C -0.391 177.147 177.584 -0.076 0.000 1.186 61 A CA 0.929 52.903 52.037 -0.104 0.000 0.620 61 A CB -1.326 17.713 19.000 0.067 0.000 0.822 61 A HN 0.594 nan 8.150 nan 0.000 0.443 62 P HA -0.142 nan 4.420 nan 0.000 0.216 62 P C 1.496 178.733 177.300 -0.104 0.000 1.153 62 P CA 2.182 65.247 63.100 -0.058 0.000 0.858 62 P CB -0.184 31.474 31.700 -0.069 0.000 0.789 63 T N -4.789 109.622 114.554 -0.238 0.000 3.060 63 T HA -0.014 4.361 4.350 0.041 0.000 0.249 63 T C 0.642 174.860 174.700 -0.802 0.000 1.079 63 T CA -0.118 61.719 62.100 -0.438 0.000 1.013 63 T CB -1.166 67.506 68.868 -0.328 0.000 0.975 63 T HN 0.380 nan 8.240 nan 0.000 0.518 64 H N 1.202 120.107 119.070 -0.276 0.000 2.527 64 H HA -0.131 4.450 4.556 0.040 0.000 0.321 64 H C -1.125 174.077 175.328 -0.210 0.000 1.092 64 H CA 0.500 56.363 56.048 -0.308 0.000 1.118 64 H CB -2.437 27.322 29.762 -0.005 0.000 1.536 64 H HN 0.475 nan 8.280 nan 0.000 0.407 65 Q N 0.148 119.727 119.800 -0.369 0.000 2.421 65 Q HA 0.642 5.006 4.340 0.041 0.000 0.280 65 Q C -0.263 175.617 176.000 -0.201 0.000 1.085 65 Q CA -1.058 54.653 55.803 -0.153 0.000 0.807 65 Q CB 3.253 31.898 28.738 -0.154 0.000 1.405 65 Q HN 0.185 nan 8.270 nan 0.000 0.419 66 V N 1.615 121.499 119.914 -0.050 0.000 2.398 66 V HA 0.309 4.453 4.120 0.041 0.000 0.286 66 V C -0.263 175.610 176.094 -0.367 0.000 1.026 66 V CA -0.572 61.570 62.300 -0.263 0.000 0.868 66 V CB 1.691 33.264 31.823 -0.416 0.000 0.982 66 V HN 0.654 nan 8.190 nan 0.000 0.443 67 Q N 3.894 123.446 119.800 -0.413 0.000 2.307 67 Q HA 0.383 4.747 4.340 0.041 0.000 0.262 67 Q C -1.702 174.071 176.000 -0.379 0.000 0.961 67 Q CA -0.535 55.105 55.803 -0.273 0.000 0.882 67 Q CB 1.167 29.807 28.738 -0.163 0.000 1.264 67 Q HN 0.703 nan 8.270 nan 0.000 0.446 68 W N 3.108 124.326 121.300 -0.137 0.000 2.390 68 W HA 0.336 5.023 4.660 0.045 0.000 0.312 68 W C 0.112 176.546 176.519 -0.140 0.000 1.123 68 W CA -0.520 56.724 57.345 -0.169 0.000 1.202 68 W CB 1.042 30.363 29.460 -0.231 0.000 1.251 68 W HN 0.531 nan 8.180 nan 0.000 0.511 69 Q N 1.838 121.697 119.800 0.099 0.000 2.396 69 Q HA 0.504 4.869 4.340 0.041 0.000 0.221 69 Q C 0.359 176.376 176.000 0.029 0.000 1.025 69 Q CA -0.631 55.193 55.803 0.036 0.000 0.946 69 Q CB 0.621 29.366 28.738 0.012 0.000 1.224 69 Q HN 0.610 nan 8.270 nan 0.000 0.539 70 A N 1.305 124.127 122.820 0.003 0.000 2.483 70 A HA 0.047 4.391 4.320 0.041 0.000 0.238 70 A C 0.032 177.607 177.584 -0.015 0.000 1.070 70 A CA -0.263 51.763 52.037 -0.018 0.000 0.770 70 A CB -0.004 18.992 19.000 -0.006 0.000 1.008 70 A HN 0.679 nan 8.150 nan 0.000 0.497 71 Q N 0.974 120.751 119.800 -0.038 0.000 2.421 71 Q HA 0.452 4.816 4.340 0.041 0.000 0.255 71 Q C -0.338 175.694 176.000 0.054 0.000 1.013 71 Q CA 0.154 55.966 55.803 0.016 0.000 0.895 71 Q CB 0.460 29.234 28.738 0.060 0.000 1.271 71 Q HN 0.773 nan 8.270 nan 0.000 0.460 72 E N -0.123 120.124 120.200 0.077 0.000 2.372 72 E HA 0.434 4.809 4.350 0.041 0.000 0.279 72 E C -1.395 175.246 176.600 0.067 0.000 0.946 72 E CA -1.058 55.383 56.400 0.069 0.000 0.769 72 E CB 1.433 31.174 29.700 0.067 0.000 1.230 72 E HN 0.408 nan 8.360 nan 0.000 0.442 73 V N 1.815 121.756 119.914 0.044 0.000 2.715 73 V HA 0.060 4.204 4.120 0.041 0.000 0.299 73 V C 0.276 176.369 176.094 -0.001 0.000 1.054 73 V CA -0.566 61.739 62.300 0.007 0.000 1.077 73 V CB 1.361 33.174 31.823 -0.018 0.000 0.972 73 V HN 0.592 nan 8.190 nan 0.000 0.484 74 V N 5.212 125.088 119.914 -0.064 0.000 2.162 74 V HA 0.171 4.316 4.120 0.041 0.000 0.255 74 V C 1.463 177.468 176.094 -0.147 0.000 1.304 74 V CA 0.500 62.716 62.300 -0.140 0.000 1.198 74 V CB -0.302 31.315 31.823 -0.342 0.000 1.333 74 V HN 1.097 nan 8.190 nan 0.000 0.493 75 A N 2.865 125.656 122.820 -0.049 0.000 1.940 75 A HA -0.253 4.092 4.320 0.041 0.000 0.221 75 A C 2.115 179.674 177.584 -0.041 0.000 1.190 75 A CA 1.794 53.811 52.037 -0.033 0.000 0.647 75 A CB -0.228 18.781 19.000 0.015 0.000 0.821 75 A HN 0.650 nan 8.150 nan 0.000 0.457 76 Q N -0.825 118.960 119.800 -0.025 0.000 2.297 76 Q HA 0.072 4.436 4.340 0.041 0.000 0.204 76 Q C 1.307 177.279 176.000 -0.047 0.000 0.962 76 Q CA 0.902 56.708 55.803 0.006 0.000 0.879 76 Q CB -0.520 28.272 28.738 0.091 0.000 0.947 76 Q HN 0.629 nan 8.270 nan 0.000 0.462 77 A N 2.550 125.231 122.820 -0.232 0.000 3.048 77 A HA 0.256 4.600 4.320 0.041 0.000 0.264 77 A C 0.202 177.493 177.584 -0.489 0.000 1.796 77 A CA -0.144 51.580 52.037 -0.520 0.000 1.445 77 A CB -0.830 17.617 19.000 -0.921 0.000 1.074 77 A HN 0.318 nan 8.150 nan 0.000 0.621 78 R N -0.261 120.240 120.500 0.003 0.000 2.765 78 R HA 0.598 4.963 4.340 0.041 0.000 0.277 78 R C -2.202 174.188 176.300 0.151 0.000 1.028 78 R CA -0.961 55.204 56.100 0.109 0.000 0.860 78 R CB 0.614 30.912 30.300 -0.005 0.000 1.270 78 R HN 0.153 nan 8.270 nan 0.000 0.484 79 L N 1.126 122.422 121.223 0.123 0.000 2.346 79 L HA 0.387 4.751 4.340 0.041 0.000 0.274 79 L C -0.293 176.639 176.870 0.104 0.000 1.007 79 L CA -1.192 53.660 54.840 0.020 0.000 0.818 79 L CB 1.858 43.768 42.059 -0.250 0.000 1.284 79 L HN 0.695 nan 8.230 nan 0.000 0.424 80 D N 1.893 122.349 120.400 0.094 0.000 2.531 80 D HA 0.045 4.709 4.640 0.041 0.000 0.239 80 D C 1.128 177.566 176.300 0.230 0.000 1.144 80 D CA 1.684 55.758 54.000 0.123 0.000 0.869 80 D CB 1.096 41.946 40.800 0.084 0.000 1.160 80 D HN 0.807 nan 8.370 nan 0.000 0.484 81 G N 3.151 112.045 108.800 0.157 0.000 2.184 81 G HA2 -0.265 3.720 3.960 0.041 0.000 0.264 81 G HA3 -0.265 3.720 3.960 0.041 0.000 0.264 81 G C 0.130 175.060 174.900 0.049 0.000 0.975 81 G CA 0.704 45.864 45.100 0.100 0.000 0.642 81 G HN 0.727 nan 8.290 nan 0.000 0.536 82 H N -0.319 118.772 119.070 0.035 0.000 2.573 82 H HA 0.701 5.281 4.556 0.041 0.000 0.351 82 H C 0.622 175.973 175.328 0.039 0.000 1.163 82 H CA -0.321 55.753 56.048 0.042 0.000 1.205 82 H CB 0.958 30.757 29.762 0.062 0.000 1.605 82 H HN 0.573 nan 8.280 nan 0.000 0.525 83 R N 0.853 121.436 120.500 0.139 0.000 2.428 83 R HA 0.653 5.018 4.340 0.041 0.000 0.294 83 R C -0.961 175.404 176.300 0.109 0.000 1.000 83 R CA -0.697 55.450 56.100 0.079 0.000 0.960 83 R CB 1.020 31.341 30.300 0.036 0.000 1.076 83 R HN 0.420 nan 8.270 nan 0.000 0.475 84 S N 3.527 119.262 115.700 0.059 0.000 2.508 84 S HA 0.518 5.012 4.470 0.041 0.000 0.284 84 S C -0.318 174.303 174.600 0.034 0.000 1.192 84 S CA -0.674 57.574 58.200 0.080 0.000 1.070 84 S CB 1.059 64.188 63.200 -0.119 0.000 1.004 84 S HN 0.563 nan 8.310 nan 0.000 0.493 85 M N 1.716 121.377 119.600 0.101 0.000 2.664 85 M HA 0.465 4.970 4.480 0.041 0.000 0.279 85 M C -0.543 175.817 176.300 0.099 0.000 1.275 85 M CA -0.766 54.567 55.300 0.054 0.000 0.829 85 M CB 1.343 33.962 32.600 0.031 0.000 1.727 85 M HN 0.603 nan 8.290 nan 0.000 0.459 86 N N 1.476 120.223 118.700 0.079 0.000 2.641 86 N HA -0.094 4.670 4.740 0.041 0.000 0.267 86 N C -2.633 172.947 175.510 0.118 0.000 1.087 86 N CA 0.067 53.184 53.050 0.112 0.000 0.731 86 N CB -1.009 37.545 38.487 0.112 0.000 0.886 86 N HN 0.336 nan 8.380 nan 0.000 0.547 87 P HA 0.133 nan 4.420 nan 0.000 0.271 87 P C -0.298 177.018 177.300 0.026 0.000 1.220 87 P CA -0.012 63.079 63.100 -0.015 0.000 0.768 87 P CB 0.759 32.397 31.700 -0.104 0.000 0.848 88 C N 5.959 125.284 119.300 0.042 0.000 2.978 88 C HA 0.335 4.820 4.460 0.041 0.000 0.274 88 C C -2.109 172.985 174.990 0.174 0.000 1.087 88 C CA -1.612 57.490 59.018 0.140 0.000 1.453 88 C CB 1.092 28.955 27.740 0.205 0.000 1.838 88 C HN 0.497 nan 8.230 nan 0.000 0.470 89 P HA 0.538 nan 4.420 nan 0.000 0.277 89 P C -1.041 176.489 177.300 0.383 0.000 1.240 89 P CA -0.158 63.038 63.100 0.160 0.000 0.798 89 P CB 1.934 33.709 31.700 0.125 0.000 0.979 90 L N 3.093 124.594 121.223 0.464 0.000 2.526 90 L HA 0.477 4.841 4.340 0.041 0.000 0.263 90 L C -2.056 175.175 176.870 0.602 0.000 0.943 90 L CA -1.000 54.154 54.840 0.524 0.000 0.859 90 L CB 1.739 44.128 42.059 0.550 0.000 1.313 90 L HN 0.270 nan 8.230 nan 0.000 0.406 91 Y N 3.969 124.503 120.300 0.390 0.000 2.328 91 Y HA 0.467 5.041 4.550 0.040 0.000 0.337 91 Y C -0.487 175.611 175.900 0.331 0.000 0.966 91 Y CA -0.798 57.507 58.100 0.341 0.000 1.136 91 Y CB 1.031 39.645 38.460 0.257 0.000 1.170 91 Y HN 0.712 nan 8.280 nan 0.000 0.470 92 D N 5.274 125.590 120.400 -0.139 0.000 2.393 92 D HA 0.198 4.863 4.640 0.041 0.000 0.232 92 D C 0.765 176.725 176.300 -0.568 0.000 1.192 92 D CA 0.362 54.290 54.000 -0.121 0.000 0.882 92 D CB 1.251 42.166 40.800 0.192 0.000 1.038 92 D HN 0.828 nan 8.370 nan 0.000 0.499 93 A N 3.846 126.423 122.820 -0.404 0.000 2.125 93 A HA -0.198 4.147 4.320 0.041 0.000 0.219 93 A C 1.880 179.390 177.584 -0.123 0.000 1.156 93 A CA 1.261 53.131 52.037 -0.278 0.000 0.671 93 A CB -0.243 18.771 19.000 0.023 0.000 0.794 93 A HN 0.686 nan 8.150 nan 0.000 0.459 94 Q N -0.675 119.070 119.800 -0.092 0.000 2.204 94 Q HA -0.086 4.278 4.340 0.041 0.000 0.198 94 Q C 1.907 177.824 176.000 -0.139 0.000 0.946 94 Q CA 1.670 57.428 55.803 -0.074 0.000 0.859 94 Q CB 0.039 28.758 28.738 -0.031 0.000 0.946 94 Q HN 0.693 nan 8.270 nan 0.000 0.474 95 T N -4.853 109.592 114.554 -0.181 0.000 3.014 95 T HA 0.318 4.692 4.350 0.041 0.000 0.250 95 T C 1.315 175.953 174.700 -0.104 0.000 1.060 95 T CA 0.614 62.618 62.100 -0.160 0.000 1.040 95 T CB 0.724 69.489 68.868 -0.171 0.000 0.971 95 T HN 0.462 nan 8.240 nan 0.000 0.497 96 G N 1.255 109.964 108.800 -0.152 0.000 2.179 96 G HA2 -0.249 3.735 3.960 0.041 0.000 0.260 96 G HA3 -0.249 3.735 3.960 0.041 0.000 0.260 96 G C 0.208 175.138 174.900 0.051 0.000 0.977 96 G CA 0.262 45.357 45.100 -0.008 0.000 0.641 96 G HN 0.734 nan 8.290 nan 0.000 0.533 97 T N 1.094 115.601 114.554 -0.078 0.000 2.901 97 T HA 0.496 4.870 4.350 0.041 0.000 0.301 97 T C 0.369 175.059 174.700 -0.016 0.000 1.012 97 T CA 0.010 62.032 62.100 -0.130 0.000 1.135 97 T CB 1.858 70.571 68.868 -0.258 0.000 0.936 97 T HN 0.394 nan 8.240 nan 0.000 0.539 98 L N 3.831 125.017 121.223 -0.063 0.000 2.282 98 L HA 0.586 4.950 4.340 0.041 0.000 0.288 98 L C -1.304 175.574 176.870 0.013 0.000 1.033 98 L CA -0.773 54.160 54.840 0.155 0.000 0.807 98 L CB 0.506 42.614 42.059 0.082 0.000 1.209 98 L HN 0.571 nan 8.230 nan 0.000 0.423 99 F N 4.981 125.077 119.950 0.243 0.000 2.480 99 F HA 0.471 5.022 4.527 0.040 0.000 0.329 99 F C -0.326 175.455 175.800 -0.033 0.000 1.091 99 F CA -0.679 57.332 58.000 0.018 0.000 0.972 99 F CB 1.909 40.764 39.000 -0.242 0.000 1.150 99 F HN 0.241 nan 8.300 nan 0.000 0.467 100 L N 4.665 125.875 121.223 -0.021 0.000 2.388 100 L HA 0.567 4.931 4.340 0.041 0.000 0.267 100 L C -1.636 175.138 176.870 -0.161 0.000 0.995 100 L CA -0.368 54.362 54.840 -0.184 0.000 0.864 100 L CB 0.036 41.803 42.059 -0.486 0.000 1.216 100 L HN 0.332 nan 8.230 nan 0.000 0.430 101 F N 5.540 125.565 119.950 0.125 0.000 2.377 101 F HA 0.755 5.306 4.527 0.040 0.000 0.328 101 F C 0.139 176.032 175.800 0.155 0.000 1.094 101 F CA -0.155 57.873 58.000 0.047 0.000 1.093 101 F CB 1.235 40.180 39.000 -0.092 0.000 1.214 101 F HN 0.472 nan 8.300 nan 0.000 0.518 102 F N 0.399 120.395 119.950 0.075 0.000 2.807 102 F HA 0.684 5.235 4.527 0.040 0.000 0.316 102 F C -1.707 174.098 175.800 0.008 0.000 1.162 102 F CA -2.010 55.993 58.000 0.006 0.000 0.910 102 F CB 0.824 39.789 39.000 -0.059 0.000 1.314 102 F HN 0.406 nan 8.300 nan 0.000 0.454 103 I N 0.729 121.364 120.570 0.108 0.000 2.648 103 I HA 0.980 5.174 4.170 0.041 0.000 0.304 103 I C -0.823 175.367 176.117 0.123 0.000 1.009 103 I CA -1.184 60.100 61.300 -0.027 0.000 1.114 103 I CB 1.901 39.822 38.000 -0.131 0.000 1.293 103 I HN 0.981 nan 8.210 nan 0.000 0.449 104 A N 6.364 129.224 122.820 0.066 0.000 2.343 104 A HA 0.836 5.181 4.320 0.041 0.000 0.308 104 A C -0.827 176.907 177.584 0.251 0.000 1.092 104 A CA -0.574 51.573 52.037 0.183 0.000 0.751 104 A CB 1.020 20.089 19.000 0.114 0.000 1.203 104 A HN 0.718 nan 8.150 nan 0.000 0.452 105 I N 2.804 123.511 120.570 0.228 0.000 2.465 105 I HA 0.340 4.534 4.170 0.041 0.000 0.291 105 I C -2.498 173.608 176.117 -0.018 0.000 1.014 105 I CA -2.506 58.877 61.300 0.138 0.000 1.093 105 I CB 2.576 40.596 38.000 0.032 0.000 1.267 105 I HN 0.362 nan 8.210 nan 0.000 0.431 106 P HA -0.006 nan 4.420 nan 0.000 0.262 106 P C 0.837 178.020 177.300 -0.194 0.000 1.182 106 P CA 0.803 63.620 63.100 -0.471 0.000 0.761 106 P CB 0.509 32.003 31.700 -0.343 0.000 0.795 107 G N 4.289 112.993 108.800 -0.159 0.000 2.686 107 G HA2 -0.368 3.616 3.960 0.041 0.000 0.359 107 G HA3 -0.368 3.616 3.960 0.041 0.000 0.359 107 G C 0.436 175.318 174.900 -0.029 0.000 1.222 107 G CA 0.552 45.613 45.100 -0.066 0.000 0.956 107 G HN 0.602 nan 8.290 nan 0.000 0.565 108 Q N -0.423 119.368 119.800 -0.015 0.000 2.157 108 Q HA 0.446 4.811 4.340 0.041 0.000 0.229 108 Q C 0.086 176.076 176.000 -0.017 0.000 0.827 108 Q CA -0.404 55.403 55.803 0.007 0.000 1.055 108 Q CB 1.366 30.135 28.738 0.052 0.000 1.157 108 Q HN 0.337 nan 8.270 nan 0.000 0.482 109 V N 2.896 122.792 119.914 -0.031 0.000 2.493 109 V HA -0.039 4.106 4.120 0.041 0.000 0.292 109 V C 1.022 177.093 176.094 -0.039 0.000 1.016 109 V CA 0.491 62.771 62.300 -0.033 0.000 1.097 109 V CB 0.152 31.955 31.823 -0.032 0.000 0.947 109 V HN 0.390 nan 8.190 nan 0.000 0.479 110 T N 1.926 116.452 114.554 -0.047 0.000 2.816 110 T HA 0.167 4.541 4.350 0.041 0.000 0.282 110 T C 0.963 175.625 174.700 -0.063 0.000 0.993 110 T CA -0.045 62.019 62.100 -0.061 0.000 0.994 110 T CB 1.124 69.950 68.868 -0.071 0.000 1.025 110 T HN 0.677 nan 8.240 nan 0.000 0.529 111 Q N -0.265 119.492 119.800 -0.072 0.000 2.167 111 Q HA -0.154 4.210 4.340 0.041 0.000 0.202 111 Q C 1.986 177.911 176.000 -0.125 0.000 0.970 111 Q CA 1.152 56.901 55.803 -0.090 0.000 0.855 111 Q CB -0.044 28.652 28.738 -0.070 0.000 0.911 111 Q HN 0.748 nan 8.270 nan 0.000 0.438 112 E N 0.636 120.773 120.200 -0.105 0.000 2.106 112 E HA -0.191 4.184 4.350 0.041 0.000 0.192 112 E C 1.970 178.517 176.600 -0.088 0.000 0.984 112 E CA 1.200 57.536 56.400 -0.106 0.000 0.806 112 E CB 0.013 29.665 29.700 -0.081 0.000 0.750 112 E HN 0.542 nan 8.360 nan 0.000 0.458 113 Q N 0.067 119.826 119.800 -0.068 0.000 2.084 113 Q HA -0.179 4.186 4.340 0.041 0.000 0.202 113 Q C 2.250 178.221 176.000 -0.048 0.000 0.978 113 Q CA 1.281 57.054 55.803 -0.050 0.000 0.844 113 Q CB -0.109 28.606 28.738 -0.038 0.000 0.898 113 Q HN 0.353 nan 8.270 nan 0.000 0.426 114 Q N 0.192 119.957 119.800 -0.058 0.000 2.119 114 Q HA -0.093 4.271 4.340 0.041 0.000 0.201 114 Q C 2.156 178.113 176.000 -0.072 0.000 0.972 114 Q CA 0.892 56.666 55.803 -0.049 0.000 0.847 114 Q CB 0.015 28.727 28.738 -0.044 0.000 0.903 114 Q HN 0.378 nan 8.270 nan 0.000 0.433 115 L N 0.362 121.506 121.223 -0.132 0.000 2.027 115 L HA -0.211 4.153 4.340 0.041 0.000 0.206 115 L C 2.450 179.266 176.870 -0.089 0.000 1.074 115 L CA 1.278 56.019 54.840 -0.166 0.000 0.745 115 L CB -0.499 41.392 42.059 -0.279 0.000 0.898 115 L HN 0.275 nan 8.230 nan 0.000 0.433 116 Q N -0.436 119.319 119.800 -0.074 0.000 2.124 116 Q HA -0.182 4.183 4.340 0.041 0.000 0.202 116 Q C 1.996 177.981 176.000 -0.026 0.000 0.977 116 Q CA 2.054 57.831 55.803 -0.044 0.000 0.850 116 Q CB -0.229 28.485 28.738 -0.040 0.000 0.901 116 Q HN 0.620 nan 8.270 nan 0.000 0.429 117 T N -2.856 111.684 114.554 -0.023 0.000 3.107 117 T HA 0.175 4.550 4.350 0.041 0.000 0.249 117 T C 0.345 175.046 174.700 0.001 0.000 1.096 117 T CA -0.357 61.739 62.100 -0.007 0.000 1.012 117 T CB 0.076 68.942 68.868 -0.003 0.000 0.977 117 T HN 0.209 nan 8.240 nan 0.000 0.527 118 R N 0.472 120.970 120.500 -0.004 0.000 3.502 118 R HA -0.147 4.218 4.340 0.041 0.000 0.266 118 R C -0.130 176.182 176.300 0.021 0.000 1.077 118 R CA 0.463 56.570 56.100 0.011 0.000 0.718 118 R CB -2.380 27.933 30.300 0.022 0.000 1.120 118 R HN 0.652 nan 8.270 nan 0.000 0.457 119 A N 1.086 123.916 122.820 0.017 0.000 2.310 119 A HA 0.405 4.749 4.320 0.041 0.000 0.304 119 A C -0.393 177.213 177.584 0.037 0.000 1.231 119 A CA -0.705 51.351 52.037 0.032 0.000 0.799 119 A CB 0.997 20.019 19.000 0.036 0.000 1.162 119 A HN 0.200 nan 8.150 nan 0.000 0.486 120 N N 1.908 120.622 118.700 0.023 0.000 2.458 120 N HA 0.303 5.067 4.740 0.041 0.000 0.270 120 N C 0.409 176.024 175.510 0.174 0.000 1.102 120 N CA 0.277 53.329 53.050 0.004 0.000 0.967 120 N CB 1.412 39.713 38.487 -0.311 0.000 1.078 120 N HN 0.798 nan 8.380 nan 0.000 0.471 121 V N -0.102 119.937 119.914 0.209 0.000 3.276 121 V HA 0.351 4.495 4.120 0.041 0.000 0.319 121 V C 0.300 176.572 176.094 0.297 0.000 1.476 121 V CA -0.427 62.038 62.300 0.275 0.000 1.097 121 V CB -0.254 31.655 31.823 0.143 0.000 0.988 121 V HN 0.419 nan 8.190 nan 0.000 0.473 122 T N 3.349 118.088 114.554 0.308 0.000 2.889 122 T HA 0.554 4.928 4.350 0.041 0.000 0.291 122 T C -0.085 174.880 174.700 0.441 0.000 0.995 122 T CA -0.192 62.017 62.100 0.182 0.000 1.092 122 T CB 1.084 69.799 68.868 -0.255 0.000 0.954 122 T HN 0.378 nan 8.240 nan 0.000 0.506 123 R N 1.844 122.500 120.500 0.261 0.000 2.637 123 R HA 0.486 4.850 4.340 0.041 0.000 0.291 123 R C -1.062 175.353 176.300 0.190 0.000 0.963 123 R CA -1.043 55.208 56.100 0.253 0.000 0.901 123 R CB 1.959 32.278 30.300 0.031 0.000 1.160 123 R HN 0.359 nan 8.270 nan 0.000 0.457 124 L N 2.658 124.002 121.223 0.202 0.000 2.264 124 L HA 0.412 4.776 4.340 0.041 0.000 0.289 124 L C -0.950 175.768 176.870 -0.253 0.000 1.044 124 L CA -0.103 54.737 54.840 -0.001 0.000 0.807 124 L CB 0.767 42.779 42.059 -0.078 0.000 1.192 124 L HN 0.665 nan 8.230 nan 0.000 0.425 125 C N 3.409 122.410 119.300 -0.499 0.000 3.108 125 C HA 0.932 5.416 4.460 0.041 0.000 0.321 125 C C -0.557 174.087 174.990 -0.576 0.000 1.357 125 C CA -0.715 57.920 59.018 -0.639 0.000 1.562 125 C CB 1.992 29.115 27.740 -1.029 0.000 2.003 125 C HN 0.897 nan 8.230 nan 0.000 0.460 126 Q N -0.024 119.597 119.800 -0.299 0.000 2.522 126 Q HA 0.796 5.160 4.340 0.041 0.000 0.285 126 Q C -1.646 174.426 176.000 0.120 0.000 0.982 126 Q CA -0.722 55.048 55.803 -0.054 0.000 0.805 126 Q CB 1.686 30.404 28.738 -0.034 0.000 1.457 126 Q HN 0.899 nan 8.270 nan 0.000 0.394 127 V N -1.695 118.313 119.914 0.157 0.000 2.925 127 V HA 0.941 5.085 4.120 0.041 0.000 0.311 127 V C -0.457 175.805 176.094 0.279 0.000 1.104 127 V CA -0.020 62.408 62.300 0.214 0.000 0.954 127 V CB 1.450 33.379 31.823 0.177 0.000 1.022 127 V HN 1.083 nan 8.190 nan 0.000 0.427 128 T N -0.296 114.409 114.554 0.251 0.000 2.916 128 T HA 0.841 5.215 4.350 0.041 0.000 0.292 128 T C -0.338 174.356 174.700 -0.009 0.000 1.064 128 T CA -0.501 61.628 62.100 0.048 0.000 1.011 128 T CB 1.823 70.522 68.868 -0.282 0.000 1.152 128 T HN 1.433 nan 8.240 nan 0.000 0.510 129 S N -0.337 115.173 115.700 -0.316 0.000 2.548 129 S HA 0.550 5.045 4.470 0.041 0.000 0.276 129 S C 0.577 174.939 174.600 -0.397 0.000 1.129 129 S CA -0.150 57.742 58.200 -0.514 0.000 0.931 129 S CB 1.503 64.010 63.200 -1.155 0.000 1.068 129 S HN 1.119 nan 8.310 nan 0.000 0.480 130 T N -0.320 114.031 114.554 -0.337 0.000 3.054 130 T HA 0.204 4.578 4.350 0.041 0.000 0.255 130 T C 0.184 174.647 174.700 -0.395 0.000 1.035 130 T CA 0.292 62.210 62.100 -0.303 0.000 0.941 130 T CB -0.285 68.460 68.868 -0.205 0.000 1.026 130 T HN 0.608 nan 8.240 nan 0.000 0.533 131 D N 0.531 120.682 120.400 -0.414 0.000 2.670 131 D HA 0.081 4.746 4.640 0.041 0.000 0.255 131 D C 0.018 176.118 176.300 -0.333 0.000 1.286 131 D CA -0.796 52.979 54.000 -0.374 0.000 0.830 131 D CB -0.956 39.718 40.800 -0.210 0.000 1.065 131 D HN 0.384 nan 8.370 nan 0.000 0.486 132 H N -0.128 118.814 119.070 -0.213 0.000 2.839 132 H HA -0.116 4.465 4.556 0.040 0.000 0.298 132 H C 1.423 176.598 175.328 -0.254 0.000 1.224 132 H CA 0.993 56.915 56.048 -0.210 0.000 1.144 132 H CB -1.682 27.974 29.762 -0.177 0.000 1.372 132 H HN 0.666 nan 8.280 nan 0.000 0.408 133 G N -0.641 107.880 108.800 -0.464 0.000 2.175 133 G HA2 -0.385 3.600 3.960 0.041 0.000 0.244 133 G HA3 -0.385 3.600 3.960 0.041 0.000 0.244 133 G C 1.375 176.098 174.900 -0.296 0.000 0.982 133 G CA 0.577 45.359 45.100 -0.530 0.000 0.641 133 G HN 0.536 nan 8.290 nan 0.000 0.527 134 R N 0.362 120.709 120.500 -0.256 0.000 2.073 134 R HA 0.132 4.496 4.340 0.041 0.000 0.229 134 R C 1.376 177.613 176.300 -0.106 0.000 1.120 134 R CA 1.724 57.761 56.100 -0.105 0.000 0.967 134 R CB -0.193 30.059 30.300 -0.080 0.000 0.862 134 R HN 0.664 nan 8.270 nan 0.000 0.436 135 T N -2.510 111.883 114.554 -0.268 0.000 2.900 135 T HA 0.489 4.863 4.350 0.041 0.000 0.295 135 T C -1.228 173.271 174.700 -0.335 0.000 1.044 135 T CA -0.935 61.081 62.100 -0.141 0.000 0.995 135 T CB 1.658 70.485 68.868 -0.068 0.000 1.072 135 T HN 0.127 nan 8.240 nan 0.000 0.473 136 W N 1.289 122.595 121.300 0.009 0.000 2.781 136 W HA 0.642 5.327 4.660 0.043 0.000 0.345 136 W C 0.781 177.300 176.519 -0.000 0.000 1.085 136 W CA -0.760 56.588 57.345 0.005 0.000 1.198 136 W CB 1.762 31.237 29.460 0.024 0.000 1.423 136 W HN 1.007 nan 8.180 nan 0.000 0.532 137 S N 0.463 116.301 115.700 0.230 0.000 2.626 137 S HA 0.423 4.918 4.470 0.041 0.000 0.257 137 S C 0.300 174.988 174.600 0.146 0.000 1.288 137 S CA -0.691 57.589 58.200 0.133 0.000 0.980 137 S CB 0.372 63.624 63.200 0.087 0.000 0.975 137 S HN 0.358 nan 8.310 nan 0.000 0.577 138 S N 2.912 118.672 115.700 0.100 0.000 2.585 138 S HA 0.375 4.870 4.470 0.041 0.000 0.273 138 S C -2.122 172.540 174.600 0.103 0.000 1.339 138 S CA -0.833 57.421 58.200 0.090 0.000 1.028 138 S CB 0.069 63.307 63.200 0.064 0.000 0.906 138 S HN 0.702 nan 8.310 nan 0.000 0.528 139 P HA 0.168 nan 4.420 nan 0.000 0.271 139 P C -0.890 176.448 177.300 0.064 0.000 1.218 139 P CA -0.323 62.849 63.100 0.121 0.000 0.780 139 P CB 0.553 32.351 31.700 0.162 0.000 0.901 140 R N 1.925 122.449 120.500 0.040 0.000 2.439 140 R HA 0.220 4.585 4.340 0.041 0.000 0.310 140 R C -0.717 175.556 176.300 -0.045 0.000 0.955 140 R CA -0.583 55.529 56.100 0.020 0.000 0.853 140 R CB 0.850 31.189 30.300 0.066 0.000 1.171 140 R HN 0.382 nan 8.270 nan 0.000 0.449 141 D N 5.506 125.870 120.400 -0.060 0.000 2.336 141 D HA 0.064 4.729 4.640 0.041 0.000 0.249 141 D C 0.814 177.061 176.300 -0.088 0.000 1.213 141 D CA -0.054 53.882 54.000 -0.107 0.000 0.870 141 D CB 1.051 41.789 40.800 -0.103 0.000 1.076 141 D HN 0.621 nan 8.370 nan 0.000 0.483 142 L N 2.929 124.075 121.223 -0.129 0.000 2.558 142 L HA -0.022 4.342 4.340 0.041 0.000 0.225 142 L C 2.210 178.993 176.870 -0.146 0.000 1.128 142 L CA 0.030 54.789 54.840 -0.134 0.000 0.868 142 L CB -0.188 41.708 42.059 -0.271 0.000 1.006 142 L HN 0.341 nan 8.230 nan 0.000 0.454 143 T N 0.026 114.501 114.554 -0.131 0.000 2.565 143 T HA -0.256 4.118 4.350 0.041 0.000 0.265 143 T C 1.360 175.982 174.700 -0.131 0.000 1.082 143 T CA 2.098 64.125 62.100 -0.122 0.000 1.173 143 T CB -0.253 68.534 68.868 -0.136 0.000 0.864 143 T HN 0.337 nan 8.240 nan 0.000 0.425 144 D N 1.178 121.501 120.400 -0.128 0.000 2.106 144 D HA -0.081 4.583 4.640 0.041 0.000 0.191 144 D C 2.367 178.637 176.300 -0.051 0.000 0.997 144 D CA 1.586 55.525 54.000 -0.102 0.000 0.834 144 D CB -0.674 40.078 40.800 -0.080 0.000 0.956 144 D HN 0.452 nan 8.370 nan 0.000 0.448 145 A N 0.551 123.360 122.820 -0.019 0.000 1.872 145 A HA 0.082 4.426 4.320 0.041 0.000 0.214 145 A C 2.237 179.860 177.584 0.064 0.000 1.187 145 A CA 2.221 54.278 52.037 0.034 0.000 0.614 145 A CB -0.643 18.404 19.000 0.078 0.000 0.826 145 A HN 0.249 nan 8.150 nan 0.000 0.442 146 A N -0.887 121.953 122.820 0.032 0.000 1.935 146 A HA 0.228 4.572 4.320 0.041 0.000 0.214 146 A C 2.014 179.680 177.584 0.136 0.000 1.178 146 A CA 1.313 53.395 52.037 0.074 0.000 0.640 146 A CB -0.293 18.576 19.000 -0.218 0.000 0.825 146 A HN 0.459 nan 8.150 nan 0.000 0.447 147 I N -2.237 118.345 120.570 0.020 0.000 3.194 147 I HA 0.211 4.406 4.170 0.041 0.000 0.271 147 I C 2.040 178.087 176.117 -0.118 0.000 1.150 147 I CA 0.585 61.857 61.300 -0.047 0.000 1.440 147 I CB -0.645 37.281 38.000 -0.123 0.000 1.276 147 I HN 0.437 nan 8.210 nan 0.000 0.457 148 G N 2.609 111.356 108.800 -0.089 0.000 2.698 148 G HA2 -0.327 3.658 3.960 0.041 0.000 0.337 148 G HA3 -0.327 3.658 3.960 0.041 0.000 0.337 148 G C -1.209 173.635 174.900 -0.093 0.000 1.286 148 G CA 0.828 45.878 45.100 -0.084 0.000 1.000 148 G HN 0.204 nan 8.290 nan 0.000 0.547 149 P HA 0.023 nan 4.420 nan 0.000 0.218 149 P C 1.897 179.105 177.300 -0.154 0.000 1.146 149 P CA 2.844 65.893 63.100 -0.085 0.000 0.820 149 P CB -0.287 31.378 31.700 -0.058 0.000 0.778 150 A N -2.482 120.172 122.820 -0.275 0.000 2.169 150 A HA -0.119 4.226 4.320 0.041 0.000 0.212 150 A C 1.961 179.043 177.584 -0.837 0.000 1.153 150 A CA 0.386 52.101 52.037 -0.538 0.000 0.756 150 A CB -1.504 17.099 19.000 -0.661 0.000 0.813 150 A HN 0.102 nan 8.150 nan 0.000 0.471 151 Y N 1.895 121.813 120.300 -0.636 0.000 2.114 151 Y HA -0.323 4.252 4.550 0.041 0.000 0.282 151 Y C 2.527 178.268 175.900 -0.266 0.000 1.165 151 Y CA 2.460 60.274 58.100 -0.477 0.000 1.148 151 Y CB -0.122 38.195 38.460 -0.238 0.000 0.972 151 Y HN 0.505 nan 8.280 nan 0.000 0.504 152 R N -0.102 120.339 120.500 -0.099 0.000 2.280 152 R HA -0.068 4.297 4.340 0.041 0.000 0.207 152 R C 1.350 177.600 176.300 -0.085 0.000 1.043 152 R CA 1.538 57.606 56.100 -0.054 0.000 1.006 152 R CB -0.552 29.751 30.300 0.005 0.000 0.885 152 R HN 0.403 nan 8.270 nan 0.000 0.467 153 E N -0.067 120.024 120.200 -0.182 0.000 2.481 153 E HA 0.004 4.378 4.350 0.041 0.000 0.195 153 E C -0.514 176.210 176.600 0.207 0.000 1.047 153 E CA 0.148 56.519 56.400 -0.049 0.000 0.867 153 E CB 0.217 29.865 29.700 -0.086 0.000 0.858 153 E HN 0.271 nan 8.360 nan 0.000 0.513 154 W N -0.232 121.032 121.300 -0.060 0.000 2.702 154 W HA 0.313 4.998 4.660 0.042 0.000 0.331 154 W C 0.877 177.378 176.519 -0.030 0.000 1.049 154 W CA -1.605 55.726 57.345 -0.023 0.000 1.230 154 W CB 1.057 30.524 29.460 0.011 0.000 1.408 154 W HN -0.234 nan 8.180 nan 0.000 0.492 155 S N 0.720 116.573 115.700 0.257 0.000 2.387 155 S HA -0.019 4.475 4.470 0.041 0.000 0.226 155 S C 0.667 175.340 174.600 0.121 0.000 1.026 155 S CA 1.396 59.671 58.200 0.125 0.000 0.972 155 S CB 0.181 63.419 63.200 0.063 0.000 0.814 155 S HN 0.585 nan 8.310 nan 0.000 0.477 156 T N -0.556 114.143 114.554 0.243 0.000 2.663 156 T HA 0.527 4.901 4.350 0.041 0.000 0.305 156 T C -2.167 172.768 174.700 0.392 0.000 1.660 156 T CA -0.746 61.496 62.100 0.236 0.000 0.976 156 T CB 0.641 69.534 68.868 0.041 0.000 1.705 156 T HN 0.240 nan 8.240 nan 0.000 0.494 157 F N -0.495 119.506 119.950 0.086 0.000 2.858 157 F HA 0.922 5.475 4.527 0.043 0.000 0.319 157 F C -1.437 174.239 175.800 -0.207 0.000 1.166 157 F CA -0.579 57.358 58.000 -0.105 0.000 0.899 157 F CB 0.775 39.801 39.000 0.043 0.000 1.332 157 F HN 0.997 nan 8.300 nan 0.000 0.461 158 A N 0.518 123.070 122.820 -0.446 0.000 2.601 158 A HA 0.771 5.115 4.320 0.041 0.000 0.291 158 A C -1.636 175.868 177.584 -0.133 0.000 1.075 158 A CA -0.289 51.521 52.037 -0.379 0.000 0.671 158 A CB 1.196 19.969 19.000 -0.378 0.000 1.277 158 A HN 2.115 nan 8.150 nan 0.000 0.417 159 V N -0.743 119.175 119.914 0.006 0.000 2.715 159 V HA 0.938 5.083 4.120 0.041 0.000 0.310 159 V C 0.944 177.082 176.094 0.073 0.000 1.054 159 V CA 0.335 62.656 62.300 0.036 0.000 0.928 159 V CB 0.502 32.344 31.823 0.032 0.000 1.007 159 V HN 2.946 nan 8.190 nan 0.000 0.437 160 G N 3.551 112.386 108.800 0.059 0.000 2.583 160 G HA2 -0.199 3.786 3.960 0.041 0.000 0.292 160 G HA3 -0.199 3.786 3.960 0.041 0.000 0.292 160 G C -2.040 172.952 174.900 0.153 0.000 1.203 160 G CA 0.250 45.401 45.100 0.086 0.000 0.987 160 G HN 1.036 nan 8.290 nan 0.000 0.554 161 P HA 0.520 nan 4.420 nan 0.000 0.274 161 P C 0.507 177.899 177.300 0.153 0.000 1.256 161 P CA 1.544 64.750 63.100 0.177 0.000 0.795 161 P CB 1.027 32.877 31.700 0.249 0.000 1.038 162 G N -0.429 108.477 108.800 0.176 0.000 2.479 162 G HA2 -0.036 3.949 3.960 0.041 0.000 0.686 162 G HA3 -0.036 3.949 3.960 0.041 0.000 0.686 162 G C -0.470 174.542 174.900 0.187 0.000 1.295 162 G CA -0.557 44.672 45.100 0.214 0.000 0.922 162 G HN 1.052 nan 8.290 nan 0.000 0.582 163 H N -0.795 118.416 119.070 0.236 0.000 2.929 163 H HA 0.461 5.041 4.556 0.040 0.000 0.358 163 H C 0.809 176.274 175.328 0.230 0.000 1.111 163 H CA 0.727 56.928 56.048 0.256 0.000 1.409 163 H CB 0.012 29.946 29.762 0.287 0.000 1.373 163 H HN 0.722 nan 8.280 nan 0.000 0.610 164 C N 2.200 121.630 119.300 0.218 0.000 2.566 164 C HA 0.631 5.116 4.460 0.041 0.000 0.401 164 C C 0.476 175.603 174.990 0.230 0.000 2.232 164 C CA -0.623 58.483 59.018 0.147 0.000 1.808 164 C CB 0.710 28.584 27.740 0.223 0.000 2.068 164 C HN 0.800 nan 8.230 nan 0.000 0.441 165 L N 0.652 121.996 121.223 0.202 0.000 2.434 165 L HA 0.526 4.890 4.340 0.041 0.000 0.260 165 L C -0.966 176.015 176.870 0.184 0.000 0.983 165 L CA -0.026 54.945 54.840 0.218 0.000 0.820 165 L CB 1.755 43.921 42.059 0.179 0.000 1.361 165 L HN 0.792 nan 8.230 nan 0.000 0.410 166 Q N 3.697 123.607 119.800 0.184 0.000 2.325 166 Q HA 0.609 4.973 4.340 0.041 0.000 0.270 166 Q C -1.639 174.433 176.000 0.120 0.000 1.020 166 Q CA -0.651 55.236 55.803 0.139 0.000 0.785 166 Q CB 1.484 30.311 28.738 0.150 0.000 1.259 166 Q HN 0.776 nan 8.270 nan 0.000 0.452 167 L N 3.022 124.297 121.223 0.087 0.000 2.453 167 L HA 0.293 4.658 4.340 0.041 0.000 0.261 167 L C 0.193 177.104 176.870 0.068 0.000 1.179 167 L CA -0.422 54.463 54.840 0.076 0.000 0.813 167 L CB 0.495 42.587 42.059 0.056 0.000 1.110 167 L HN 0.739 nan 8.230 nan 0.000 0.466 168 N N 0.200 118.937 118.700 0.062 0.000 2.455 168 N HA 0.015 4.779 4.740 0.041 0.000 0.258 168 N C -0.540 174.992 175.510 0.036 0.000 1.158 168 N CA -0.285 52.797 53.050 0.054 0.000 0.893 168 N CB -0.112 38.407 38.487 0.055 0.000 1.173 168 N HN 0.541 nan 8.380 nan 0.000 0.503 169 D N -1.049 119.368 120.400 0.029 0.000 2.478 169 D HA 0.124 4.788 4.640 0.041 0.000 0.269 169 D C 1.264 177.568 176.300 0.007 0.000 1.232 169 D CA -0.524 53.482 54.000 0.010 0.000 1.059 169 D CB 0.957 41.757 40.800 -0.000 0.000 1.104 169 D HN -0.209 nan 8.370 nan 0.000 0.566 170 R N -0.013 120.481 120.500 -0.009 0.000 2.097 170 R HA -0.078 4.287 4.340 0.041 0.000 0.236 170 R C 2.048 178.347 176.300 -0.001 0.000 1.135 170 R CA 2.443 58.538 56.100 -0.008 0.000 0.934 170 R CB -1.138 29.146 30.300 -0.027 0.000 0.846 170 R HN 0.614 nan 8.270 nan 0.000 0.431 171 A N -0.074 122.732 122.820 -0.023 0.000 2.235 171 A HA 0.083 4.427 4.320 0.041 0.000 0.208 171 A C -0.167 177.374 177.584 -0.071 0.000 1.172 171 A CA 0.167 52.178 52.037 -0.043 0.000 0.786 171 A CB -0.028 18.933 19.000 -0.066 0.000 0.804 171 A HN 0.298 nan 8.150 nan 0.000 0.479 172 R N 0.060 120.556 120.500 -0.008 0.000 3.267 172 R HA -0.113 4.251 4.340 0.041 0.000 0.254 172 R C -0.357 175.909 176.300 -0.058 0.000 0.993 172 R CA 0.854 56.966 56.100 0.020 0.000 0.670 172 R CB -3.085 27.289 30.300 0.124 0.000 1.125 172 R HN 0.509 nan 8.270 nan 0.000 0.434 173 S N 0.737 116.412 115.700 -0.043 0.000 2.563 173 S HA 0.196 4.690 4.470 0.041 0.000 0.284 173 S C 1.179 175.734 174.600 -0.075 0.000 1.331 173 S CA -0.235 57.918 58.200 -0.078 0.000 1.047 173 S CB 0.865 64.103 63.200 0.063 0.000 0.859 173 S HN 0.252 nan 8.310 nan 0.000 0.514 174 L N 2.775 123.898 121.223 -0.167 0.000 2.307 174 L HA 0.551 4.915 4.340 0.041 0.000 0.282 174 L C -0.669 176.213 176.870 0.020 0.000 1.051 174 L CA -0.742 54.065 54.840 -0.056 0.000 0.804 174 L CB 1.037 43.023 42.059 -0.121 0.000 1.197 174 L HN 0.307 nan 8.230 nan 0.000 0.431 175 V N 3.971 123.943 119.914 0.097 0.000 2.483 175 V HA 0.380 4.524 4.120 0.041 0.000 0.297 175 V C -0.217 175.919 176.094 0.070 0.000 1.027 175 V CA -0.613 61.747 62.300 0.100 0.000 0.855 175 V CB 2.229 34.104 31.823 0.087 0.000 0.995 175 V HN 0.434 nan 8.190 nan 0.000 0.424 176 V N 7.314 127.236 119.914 0.014 0.000 2.326 176 V HA 0.393 4.538 4.120 0.041 0.000 0.281 176 V C -2.122 173.901 176.094 -0.118 0.000 1.015 176 V CA -1.798 60.428 62.300 -0.123 0.000 0.823 176 V CB 1.890 33.437 31.823 -0.460 0.000 1.009 176 V HN 0.717 nan 8.190 nan 0.000 0.436 177 P HA 0.474 nan 4.420 nan 0.000 0.271 177 P C -0.478 176.679 177.300 -0.238 0.000 1.218 177 P CA 0.268 63.268 63.100 -0.168 0.000 0.780 177 P CB 1.845 33.486 31.700 -0.099 0.000 0.901 178 A N 2.580 125.140 122.820 -0.433 0.000 2.493 178 A HA 0.798 5.143 4.320 0.041 0.000 0.300 178 A C -1.873 175.481 177.584 -0.383 0.000 1.152 178 A CA -0.592 51.163 52.037 -0.469 0.000 0.643 178 A CB 1.032 19.571 19.000 -0.769 0.000 1.316 178 A HN 0.656 nan 8.150 nan 0.000 0.469 179 Y N -3.012 117.133 120.300 -0.259 0.000 2.592 179 Y HA 0.857 5.430 4.550 0.040 0.000 0.334 179 Y C -0.657 175.309 175.900 0.109 0.000 1.136 179 Y CA -0.750 57.346 58.100 -0.007 0.000 1.042 179 Y CB 1.055 39.461 38.460 -0.090 0.000 1.325 179 Y HN 1.780 nan 8.280 nan 0.000 0.457 180 A N 1.630 124.495 122.820 0.075 0.000 2.520 180 A HA 0.668 5.012 4.320 0.041 0.000 0.298 180 A C -2.441 174.982 177.584 -0.269 0.000 1.051 180 A CA -0.866 51.009 52.037 -0.269 0.000 0.690 180 A CB 0.911 19.205 19.000 -1.177 0.000 1.281 180 A HN 0.748 nan 8.150 nan 0.000 0.402 181 Y N 2.673 122.917 120.300 -0.093 0.000 2.504 181 Y HA 0.332 4.905 4.550 0.039 0.000 0.351 181 Y C 1.234 177.089 175.900 -0.076 0.000 0.988 181 Y CA 0.200 58.271 58.100 -0.048 0.000 1.239 181 Y CB 0.702 39.179 38.460 0.029 0.000 1.128 181 Y HN 0.598 nan 8.280 nan 0.000 0.525 182 R N 2.865 123.324 120.500 -0.069 0.000 2.297 182 R HA 0.386 4.751 4.340 0.041 0.000 0.308 182 R C -0.889 175.436 176.300 0.042 0.000 1.029 182 R CA -0.971 55.114 56.100 -0.026 0.000 0.929 182 R CB 0.992 31.128 30.300 -0.274 0.000 1.046 182 R HN 0.510 nan 8.270 nan 0.000 0.461 183 K N 3.637 124.096 120.400 0.097 0.000 2.167 183 K HA 0.120 4.464 4.320 0.041 0.000 0.275 183 K C 0.577 177.206 176.600 0.049 0.000 1.103 183 K CA -0.006 56.325 56.287 0.075 0.000 0.963 183 K CB 0.456 33.001 32.500 0.075 0.000 1.243 183 K HN 0.552 nan 8.250 nan 0.000 0.407 184 L N 0.689 121.939 121.223 0.046 0.000 2.425 184 L HA 0.116 4.481 4.340 0.041 0.000 0.215 184 L C 0.997 177.910 176.870 0.072 0.000 1.065 184 L CA 0.148 55.011 54.840 0.040 0.000 0.842 184 L CB 0.127 42.199 42.059 0.021 0.000 1.033 184 L HN 0.616 nan 8.230 nan 0.000 0.474 185 H N 0.246 119.315 119.070 -0.001 0.000 2.569 185 H HA 0.253 4.834 4.556 0.041 0.000 0.357 185 H C -2.056 173.274 175.328 0.004 0.000 1.153 185 H CA -1.673 54.375 56.048 0.000 0.000 1.193 185 H CB 2.613 32.375 29.762 -0.001 0.000 1.602 185 H HN -0.223 nan 8.280 nan 0.000 0.523 186 P HA 0.023 nan 4.420 nan 0.000 0.221 186 P C 0.983 178.384 177.300 0.168 0.000 1.150 186 P CA 1.085 64.193 63.100 0.014 0.000 0.800 186 P CB 0.653 32.293 31.700 -0.101 0.000 0.787 187 I N -3.034 117.818 120.570 0.471 0.000 3.443 187 I HA 0.031 4.225 4.170 0.041 0.000 0.277 187 I C 0.764 176.942 176.117 0.101 0.000 1.169 187 I CA -0.113 61.338 61.300 0.251 0.000 1.419 187 I CB -0.338 37.795 38.000 0.222 0.000 1.331 187 I HN -0.226 nan 8.210 nan 0.000 0.458 188 Q N 3.384 123.154 119.800 -0.050 0.000 2.386 188 Q HA 0.020 4.385 4.340 0.041 0.000 0.282 188 Q C 0.005 175.995 176.000 -0.016 0.000 1.050 188 Q CA 0.226 55.926 55.803 -0.171 0.000 0.918 188 Q CB 0.399 28.915 28.738 -0.370 0.000 1.266 188 Q HN 0.415 nan 8.270 nan 0.000 0.423 189 R N 1.543 122.028 120.500 -0.025 0.000 2.537 189 R HA 0.292 4.656 4.340 0.041 0.000 0.280 189 R C -2.279 174.042 176.300 0.034 0.000 1.058 189 R CA -1.352 54.752 56.100 0.007 0.000 1.057 189 R CB -0.657 29.640 30.300 -0.005 0.000 0.973 189 R HN 0.185 nan 8.270 nan 0.000 0.438 190 P HA -0.015 nan 4.420 nan 0.000 0.265 190 P C -0.610 176.770 177.300 0.132 0.000 1.193 190 P CA 0.331 63.489 63.100 0.096 0.000 0.765 190 P CB 0.482 32.258 31.700 0.125 0.000 0.823 191 I N 6.088 126.684 120.570 0.042 0.000 2.359 191 I HA 0.306 4.500 4.170 0.041 0.000 0.294 191 I C -1.949 174.074 176.117 -0.157 0.000 0.987 191 I CA -2.573 58.710 61.300 -0.028 0.000 1.225 191 I CB 1.944 39.908 38.000 -0.060 0.000 1.366 191 I HN 0.191 nan 8.210 nan 0.000 0.466 192 P HA 0.254 nan 4.420 nan 0.000 0.282 192 P C -1.012 176.118 177.300 -0.283 0.000 1.249 192 P CA -0.350 62.437 63.100 -0.522 0.000 0.806 192 P CB 1.568 32.654 31.700 -1.024 0.000 0.984 193 S N 0.335 115.925 115.700 -0.184 0.000 2.546 193 S HA 0.641 5.136 4.470 0.041 0.000 0.274 193 S C -0.517 174.227 174.600 0.239 0.000 1.121 193 S CA -0.528 57.662 58.200 -0.017 0.000 0.887 193 S CB 1.706 64.862 63.200 -0.073 0.000 1.094 193 S HN 0.656 nan 8.310 nan 0.000 0.474 194 A N 1.875 124.796 122.820 0.168 0.000 2.304 194 A HA 0.950 5.294 4.320 0.041 0.000 0.271 194 A C -0.452 177.273 177.584 0.235 0.000 1.091 194 A CA -0.260 51.859 52.037 0.137 0.000 0.812 194 A CB -0.081 18.873 19.000 -0.077 0.000 1.056 194 A HN 1.190 nan 8.150 nan 0.000 0.489 195 F N -1.863 118.000 119.950 -0.144 0.000 2.978 195 F HA 0.608 5.159 4.527 0.040 0.000 0.324 195 F C -1.356 174.313 175.800 -0.218 0.000 1.157 195 F CA -1.440 56.417 58.000 -0.237 0.000 0.879 195 F CB 0.387 39.032 39.000 -0.591 0.000 1.364 195 F HN 0.570 nan 8.300 nan 0.000 0.465 196 C N 1.289 120.491 119.300 -0.162 0.000 2.563 196 C HA 0.721 5.206 4.460 0.041 0.000 0.314 196 C C -0.913 173.976 174.990 -0.169 0.000 1.199 196 C CA -0.621 58.249 59.018 -0.246 0.000 1.564 196 C CB 1.151 28.910 27.740 0.031 0.000 2.173 196 C HN 0.612 nan 8.230 nan 0.000 0.485 197 F N 3.157 123.048 119.950 -0.097 0.000 2.384 197 F HA 0.652 5.202 4.527 0.039 0.000 0.338 197 F C 0.219 176.116 175.800 0.161 0.000 1.103 197 F CA -0.313 57.719 58.000 0.054 0.000 1.157 197 F CB 0.716 39.604 39.000 -0.187 0.000 1.167 197 F HN 0.098 nan 8.300 nan 0.000 0.529 198 L N 1.935 123.391 121.223 0.388 0.000 2.370 198 L HA 0.549 4.913 4.340 0.041 0.000 0.266 198 L C -0.420 176.282 176.870 -0.279 0.000 1.002 198 L CA -0.644 54.231 54.840 0.059 0.000 0.818 198 L CB 1.524 43.509 42.059 -0.124 0.000 1.325 198 L HN 0.544 nan 8.230 nan 0.000 0.418 199 S N 0.366 115.612 115.700 -0.757 0.000 2.619 199 S HA 0.515 5.010 4.470 0.041 0.000 0.280 199 S C -0.171 173.909 174.600 -0.866 0.000 1.150 199 S CA -0.447 57.088 58.200 -1.109 0.000 0.978 199 S CB 0.690 62.766 63.200 -1.873 0.000 1.041 199 S HN 0.662 nan 8.310 nan 0.000 0.485 200 H N 2.905 121.750 119.070 -0.376 0.000 2.652 200 H HA 0.225 4.806 4.556 0.041 0.000 0.274 200 H C -0.312 174.804 175.328 -0.354 0.000 1.021 200 H CA 0.108 55.972 56.048 -0.307 0.000 1.187 200 H CB 0.380 30.024 29.762 -0.197 0.000 1.505 200 H HN 0.701 nan 8.280 nan 0.000 0.530 201 D N -0.471 119.739 120.400 -0.316 0.000 2.891 201 D HA 0.019 4.683 4.640 0.041 0.000 0.312 201 D C -0.206 175.997 176.300 -0.162 0.000 1.354 201 D CA -0.667 53.203 54.000 -0.218 0.000 0.838 201 D CB -0.719 40.023 40.800 -0.097 0.000 1.117 201 D HN 0.092 nan 8.370 nan 0.000 0.473 202 H N 0.309 119.299 119.070 -0.133 0.000 2.713 202 H HA -0.153 4.427 4.556 0.040 0.000 0.311 202 H C 1.442 176.769 175.328 -0.002 0.000 1.175 202 H CA 1.170 57.188 56.048 -0.051 0.000 1.143 202 H CB -1.580 28.212 29.762 0.050 0.000 1.434 202 H HN 0.726 nan 8.280 nan 0.000 0.418 203 G N -0.634 108.011 108.800 -0.258 0.000 2.176 203 G HA2 -0.399 3.585 3.960 0.041 0.000 0.253 203 G HA3 -0.399 3.585 3.960 0.041 0.000 0.253 203 G C 1.190 176.107 174.900 0.029 0.000 0.979 203 G CA 0.763 45.778 45.100 -0.141 0.000 0.641 203 G HN 0.551 nan 8.290 nan 0.000 0.530 204 R N 0.512 120.979 120.500 -0.055 0.000 2.062 204 R HA 0.161 4.525 4.340 0.041 0.000 0.229 204 R C 1.641 177.927 176.300 -0.022 0.000 1.128 204 R CA 1.977 58.091 56.100 0.024 0.000 0.960 204 R CB -0.099 30.212 30.300 0.018 0.000 0.855 204 R HN 0.640 nan 8.270 nan 0.000 0.432 205 T N -3.184 111.249 114.554 -0.200 0.000 2.907 205 T HA 0.501 4.876 4.350 0.041 0.000 0.292 205 T C -1.107 173.350 174.700 -0.405 0.000 1.043 205 T CA -0.898 61.118 62.100 -0.140 0.000 1.003 205 T CB 1.650 70.477 68.868 -0.069 0.000 1.084 205 T HN 0.156 nan 8.240 nan 0.000 0.483 206 W N 0.195 121.480 121.300 -0.024 0.000 2.882 206 W HA 0.789 5.474 4.660 0.042 0.000 0.345 206 W C -0.253 176.271 176.519 0.007 0.000 1.125 206 W CA -0.795 56.528 57.345 -0.036 0.000 1.167 206 W CB 2.378 31.811 29.460 -0.047 0.000 1.431 206 W HN 1.100 nan 8.180 nan 0.000 0.543 207 A N 1.451 124.449 122.820 0.297 0.000 2.566 207 A HA 0.932 5.276 4.320 0.041 0.000 0.292 207 A C -1.394 176.341 177.584 0.253 0.000 1.112 207 A CA -1.162 50.994 52.037 0.198 0.000 0.707 207 A CB 1.583 20.629 19.000 0.078 0.000 1.302 207 A HN 0.647 nan 8.150 nan 0.000 0.409 208 R N 0.155 120.730 120.500 0.125 0.000 2.338 208 R HA 0.537 4.901 4.340 0.041 0.000 0.317 208 R C 0.640 176.848 176.300 -0.153 0.000 0.968 208 R CA 0.339 56.442 56.100 0.005 0.000 0.849 208 R CB 1.737 31.980 30.300 -0.095 0.000 1.128 208 R HN 0.962 nan 8.270 nan 0.000 0.448 209 G N 1.224 109.947 108.800 -0.129 0.000 2.599 209 G HA2 0.116 4.101 3.960 0.041 0.000 0.264 209 G HA3 0.116 4.101 3.960 0.041 0.000 0.264 209 G C -0.522 174.172 174.900 -0.343 0.000 1.200 209 G CA -0.460 44.495 45.100 -0.241 0.000 0.896 209 G HN 0.493 nan 8.290 nan 0.000 0.536 210 H N -0.701 118.328 119.070 -0.069 0.000 2.547 210 H HA 0.266 4.847 4.556 0.040 0.000 0.362 210 H C -0.154 175.133 175.328 -0.069 0.000 1.181 210 H CA -0.465 55.514 56.048 -0.115 0.000 1.376 210 H CB 0.631 30.403 29.762 0.017 0.000 1.488 210 H HN 0.227 nan 8.280 nan 0.000 0.583 211 F N 0.010 120.085 119.950 0.208 0.000 2.459 211 F HA 0.044 4.595 4.527 0.040 0.000 0.346 211 F C 0.773 176.664 175.800 0.151 0.000 1.128 211 F CA -0.300 57.782 58.000 0.138 0.000 1.268 211 F CB 0.385 39.399 39.000 0.023 0.000 1.161 211 F HN 0.084 nan 8.300 nan 0.000 0.583 212 V N 3.020 123.101 119.914 0.278 0.000 2.521 212 V HA 0.150 4.295 4.120 0.041 0.000 0.286 212 V C 0.699 176.868 176.094 0.126 0.000 1.034 212 V CA -0.566 61.809 62.300 0.126 0.000 1.045 212 V CB 0.698 32.473 31.823 -0.080 0.000 0.974 212 V HN 0.915 nan 8.190 nan 0.000 0.480 213 A N 4.948 127.833 122.820 0.108 0.000 2.863 213 A HA 0.313 4.658 4.320 0.041 0.000 0.246 213 A C 0.358 177.956 177.584 0.023 0.000 1.772 213 A CA 0.341 52.418 52.037 0.067 0.000 1.456 213 A CB -0.619 18.419 19.000 0.062 0.000 0.930 213 A HN 0.820 nan 8.150 nan 0.000 0.630 214 Q N -0.245 119.558 119.800 0.006 0.000 2.462 214 Q HA 0.317 4.682 4.340 0.041 0.000 0.285 214 Q C -1.414 174.566 176.000 -0.033 0.000 1.035 214 Q CA -0.626 55.165 55.803 -0.019 0.000 0.799 214 Q CB 1.662 30.378 28.738 -0.037 0.000 1.452 214 Q HN 0.307 nan 8.270 nan 0.000 0.404 215 D N 1.607 121.993 120.400 -0.022 0.000 2.435 215 D HA 0.220 4.884 4.640 0.041 0.000 0.230 215 D C -1.151 175.127 176.300 -0.037 0.000 1.215 215 D CA 0.309 54.296 54.000 -0.021 0.000 0.947 215 D CB -0.020 40.826 40.800 0.075 0.000 1.048 215 D HN 0.539 nan 8.370 nan 0.000 0.512 216 T N 0.744 115.238 114.554 -0.099 0.000 2.906 216 T HA 0.622 4.996 4.350 0.041 0.000 0.295 216 T C 0.644 175.198 174.700 -0.243 0.000 1.061 216 T CA -0.830 61.188 62.100 -0.138 0.000 1.000 216 T CB 1.548 70.342 68.868 -0.123 0.000 1.103 216 T HN 0.164 nan 8.240 nan 0.000 0.486 217 L N -0.145 120.870 121.223 -0.347 0.000 2.760 217 L HA 0.532 4.896 4.340 0.041 0.000 0.213 217 L C 0.496 176.931 176.870 -0.725 0.000 2.003 217 L CA -1.384 53.008 54.840 -0.745 0.000 2.737 217 L CB -0.016 41.663 42.059 -0.633 0.000 2.794 217 L HN 0.663 nan 8.230 nan 0.000 0.633 218 E N 0.362 120.108 120.200 -0.756 0.000 2.502 218 E HA 0.086 4.461 4.350 0.041 0.000 0.261 218 E C -0.721 175.786 176.600 -0.155 0.000 0.974 218 E CA 0.130 56.364 56.400 -0.277 0.000 0.936 218 E CB 0.302 29.908 29.700 -0.156 0.000 0.926 218 E HN 0.479 nan 8.360 nan 0.000 0.459 219 C N 1.198 120.457 119.300 -0.068 0.000 3.291 219 C HA 0.682 5.166 4.460 0.041 0.000 0.316 219 C C -0.969 173.988 174.990 -0.056 0.000 1.391 219 C CA -0.780 58.189 59.018 -0.083 0.000 1.394 219 C CB 1.400 29.063 27.740 -0.127 0.000 1.744 219 C HN 0.805 nan 8.230 nan 0.000 0.461 220 Q N 0.394 120.166 119.800 -0.046 0.000 2.416 220 Q HA 0.758 5.123 4.340 0.041 0.000 0.281 220 Q C -0.997 175.002 176.000 -0.000 0.000 1.067 220 Q CA -0.655 55.124 55.803 -0.039 0.000 0.809 220 Q CB 2.746 31.475 28.738 -0.014 0.000 1.418 220 Q HN 1.051 nan 8.270 nan 0.000 0.411 221 V N -1.844 118.082 119.914 0.019 0.000 2.960 221 V HA 1.074 5.218 4.120 0.041 0.000 0.315 221 V C -1.000 175.188 176.094 0.157 0.000 1.087 221 V CA -0.679 61.678 62.300 0.095 0.000 0.982 221 V CB 1.574 33.468 31.823 0.119 0.000 1.039 221 V HN 0.859 nan 8.190 nan 0.000 0.437 222 A N 1.559 124.489 122.820 0.185 0.000 2.587 222 A HA 0.836 5.181 4.320 0.041 0.000 0.293 222 A C -0.978 176.708 177.584 0.170 0.000 1.087 222 A CA -0.609 51.555 52.037 0.211 0.000 0.692 222 A CB 1.965 21.112 19.000 0.245 0.000 1.291 222 A HN 1.077 nan 8.150 nan 0.000 0.407 223 E N 0.262 120.556 120.200 0.156 0.000 2.199 223 E HA 0.620 4.995 4.350 0.041 0.000 0.269 223 E C -1.213 175.443 176.600 0.094 0.000 0.899 223 E CA -0.708 55.761 56.400 0.116 0.000 0.772 223 E CB 1.832 31.596 29.700 0.105 0.000 1.155 223 E HN 1.043 nan 8.360 nan 0.000 0.408 224 V N 1.023 120.978 119.914 0.067 0.000 2.709 224 V HA 0.632 4.776 4.120 0.041 0.000 0.308 224 V C -0.552 175.558 176.094 0.027 0.000 1.062 224 V CA -0.857 61.468 62.300 0.042 0.000 0.901 224 V CB 1.711 33.551 31.823 0.027 0.000 1.003 224 V HN 0.703 nan 8.190 nan 0.000 0.425 230 R N 1.921 122.421 120.500 -0.002 0.000 2.234 230 R HA 0.521 4.885 4.340 0.041 0.000 0.324 230 R C -0.911 175.391 176.300 0.003 0.000 1.054 230 R CA 0.057 56.160 56.100 0.005 0.000 0.912 230 R CB 0.670 30.974 30.300 0.006 0.000 1.030 230 R HN -0.024 nan 8.270 nan 0.000 0.455 231 V N 4.987 124.911 119.914 0.016 0.000 2.604 231 V HA 0.349 4.493 4.120 0.041 0.000 0.305 231 V C -0.502 175.622 176.094 0.049 0.000 1.043 231 V CA -0.908 61.405 62.300 0.021 0.000 0.888 231 V CB 2.122 33.959 31.823 0.024 0.000 0.995 231 V HN 0.434 nan 8.190 nan 0.000 0.429 232 V N 3.177 123.124 119.914 0.055 0.000 2.333 232 V HA 0.376 4.520 4.120 0.041 0.000 0.274 232 V C 0.400 176.624 176.094 0.217 0.000 1.028 232 V CA -0.162 62.210 62.300 0.120 0.000 0.851 232 V CB 1.542 33.421 31.823 0.094 0.000 1.000 232 V HN 0.967 nan 8.190 nan 0.000 0.456 233 T N 6.617 121.287 114.554 0.194 0.000 2.799 233 T HA 0.610 4.984 4.350 0.041 0.000 0.286 233 T C -0.774 174.030 174.700 0.173 0.000 0.973 233 T CA -0.300 61.914 62.100 0.190 0.000 1.035 233 T CB 0.649 69.601 68.868 0.140 0.000 0.932 233 T HN 0.534 nan 8.240 nan 0.000 0.469 234 L N 5.940 127.223 121.223 0.101 0.000 2.322 234 L HA 0.621 4.986 4.340 0.041 0.000 0.281 234 L C -0.482 176.332 176.870 -0.095 0.000 1.014 234 L CA -0.738 54.062 54.840 -0.066 0.000 0.815 234 L CB 1.277 43.082 42.059 -0.422 0.000 1.247 234 L HN 0.575 nan 8.230 nan 0.000 0.421 235 N N 4.290 122.942 118.700 -0.080 0.000 2.443 235 N HA 0.654 5.419 4.740 0.041 0.000 0.269 235 N C -1.480 173.950 175.510 -0.133 0.000 0.985 235 N CA -0.166 52.808 53.050 -0.125 0.000 0.921 235 N CB 2.008 40.429 38.487 -0.109 0.000 1.195 235 N HN 0.748 nan 8.380 nan 0.000 0.492 236 A N 3.125 125.841 122.820 -0.173 0.000 2.380 236 A HA 0.551 4.895 4.320 0.041 0.000 0.315 236 A C -0.156 177.330 177.584 -0.164 0.000 1.101 236 A CA -0.836 51.104 52.037 -0.162 0.000 0.771 236 A CB 1.462 20.357 19.000 -0.175 0.000 1.287 236 A HN 0.743 nan 8.150 nan 0.000 0.436 237 R N 0.599 121.007 120.500 -0.153 0.000 2.490 237 R HA 0.492 4.856 4.340 0.041 0.000 0.280 237 R C -0.108 176.117 176.300 -0.125 0.000 1.077 237 R CA 0.857 56.881 56.100 -0.127 0.000 1.065 237 R CB 0.475 30.694 30.300 -0.136 0.000 1.003 237 R HN 1.067 nan 8.270 nan 0.000 0.470 238 S N 1.770 117.422 115.700 -0.080 0.000 2.596 238 S HA 0.148 4.643 4.470 0.041 0.000 0.270 238 S C 0.105 174.723 174.600 0.029 0.000 1.155 238 S CA -0.887 57.296 58.200 -0.027 0.000 0.827 238 S CB 1.175 64.327 63.200 -0.079 0.000 1.130 238 S HN 0.900 nan 8.310 nan 0.000 0.467 239 H N 1.582 120.612 119.070 -0.067 0.000 2.526 239 H HA 0.360 4.940 4.556 0.039 0.000 0.274 239 H C 0.591 175.893 175.328 -0.043 0.000 0.999 239 H CA -0.213 55.811 56.048 -0.040 0.000 1.157 239 H CB -0.483 29.265 29.762 -0.023 0.000 1.407 239 H HN 0.526 nan 8.280 nan 0.000 0.568 240 L N 0.774 121.769 121.223 -0.380 0.000 2.672 240 L HA 0.159 4.523 4.340 0.041 0.000 0.236 240 L C 0.425 177.176 176.870 -0.198 0.000 1.186 240 L CA -0.161 54.470 54.840 -0.348 0.000 0.977 240 L CB -0.039 41.822 42.059 -0.330 0.000 1.203 240 L HN 0.072 nan 8.230 nan 0.000 0.448 241 R N -0.993 119.420 120.500 -0.145 0.000 4.000 241 R HA -0.181 4.183 4.340 0.041 0.000 0.362 241 R C -0.233 175.979 176.300 -0.146 0.000 1.183 241 R CA 0.919 56.941 56.100 -0.129 0.000 1.011 241 R CB -2.201 28.017 30.300 -0.137 0.000 1.501 241 R HN 0.498 nan 8.270 nan 0.000 0.553 242 A N -0.622 122.100 122.820 -0.164 0.000 2.612 242 A HA 0.799 5.143 4.320 0.041 0.000 0.293 242 A C -0.724 176.724 177.584 -0.227 0.000 1.075 242 A CA -0.975 50.943 52.037 -0.199 0.000 0.680 242 A CB 1.337 20.228 19.000 -0.182 0.000 1.279 242 A HN 0.020 nan 8.150 nan 0.000 0.411 243 R N 0.223 120.539 120.500 -0.306 0.000 2.582 243 R HA 0.471 4.835 4.340 0.041 0.000 0.271 243 R C -0.582 175.558 176.300 -0.267 0.000 1.078 243 R CA -0.369 55.534 56.100 -0.329 0.000 1.127 243 R CB 0.890 30.884 30.300 -0.510 0.000 1.038 243 R HN 0.434 nan 8.270 nan 0.000 0.500 244 V N 2.611 122.390 119.914 -0.224 0.000 2.427 244 V HA 0.235 4.379 4.120 0.041 0.000 0.286 244 V C 0.182 176.167 176.094 -0.182 0.000 1.034 244 V CA -0.471 61.724 62.300 -0.176 0.000 0.893 244 V CB 1.474 33.211 31.823 -0.145 0.000 0.982 244 V HN 0.606 nan 8.190 nan 0.000 0.452 245 Q N 3.310 123.027 119.800 -0.139 0.000 2.340 245 Q HA 0.792 5.157 4.340 0.041 0.000 0.268 245 Q C -1.040 174.929 176.000 -0.052 0.000 1.031 245 Q CA -0.561 55.184 55.803 -0.098 0.000 0.804 245 Q CB 2.094 30.802 28.738 -0.050 0.000 1.286 245 Q HN 0.888 nan 8.270 nan 0.000 0.448 246 A N 3.364 126.157 122.820 -0.046 0.000 2.435 246 A HA 0.672 5.016 4.320 0.041 0.000 0.304 246 A C -1.537 176.177 177.584 0.216 0.000 1.064 246 A CA -0.767 51.293 52.037 0.039 0.000 0.727 246 A CB 1.978 20.926 19.000 -0.086 0.000 1.284 246 A HN 0.699 nan 8.150 nan 0.000 0.415 247 Q N 0.534 120.514 119.800 0.301 0.000 2.342 247 Q HA 0.661 5.025 4.340 0.041 0.000 0.267 247 Q C -0.835 175.307 176.000 0.237 0.000 1.038 247 Q CA -0.630 55.342 55.803 0.282 0.000 0.832 247 Q CB 1.831 30.645 28.738 0.125 0.000 1.323 247 Q HN 0.613 nan 8.270 nan 0.000 0.448 248 S N 0.418 116.134 115.700 0.026 0.000 2.519 248 S HA 0.445 4.940 4.470 0.041 0.000 0.309 248 S C 0.114 174.624 174.600 -0.151 0.000 1.100 248 S CA -0.378 57.639 58.200 -0.306 0.000 1.059 248 S CB 0.757 63.397 63.200 -0.933 0.000 1.008 248 S HN 0.607 nan 8.310 nan 0.000 0.478 249 T N 0.893 115.377 114.554 -0.118 0.000 3.134 249 T HA 0.200 4.575 4.350 0.041 0.000 0.260 249 T C 0.445 175.096 174.700 -0.082 0.000 1.027 249 T CA -0.376 61.681 62.100 -0.071 0.000 0.913 249 T CB -0.536 68.308 68.868 -0.041 0.000 1.046 249 T HN 0.627 nan 8.240 nan 0.000 0.553 250 N N 0.888 119.513 118.700 -0.126 0.000 2.553 250 N HA 0.112 4.876 4.740 0.041 0.000 0.298 250 N C -0.954 174.484 175.510 -0.120 0.000 1.596 250 N CA -0.362 52.624 53.050 -0.107 0.000 0.910 250 N CB -0.119 38.313 38.487 -0.092 0.000 1.336 250 N HN 0.000 nan 8.380 nan 0.000 0.497 251 D N 0.300 120.634 120.400 -0.111 0.000 2.772 251 D HA -0.135 4.529 4.640 0.041 0.000 0.233 251 D C 1.152 177.393 176.300 -0.098 0.000 1.143 251 D CA 1.823 55.777 54.000 -0.076 0.000 0.700 251 D CB -1.459 39.323 40.800 -0.029 0.000 1.076 251 D HN 0.789 nan 8.370 nan 0.000 0.430 252 G N -1.276 107.375 108.800 -0.249 0.000 2.217 252 G HA2 -0.405 3.580 3.960 0.041 0.000 0.246 252 G HA3 -0.405 3.580 3.960 0.041 0.000 0.246 252 G C 0.939 175.677 174.900 -0.269 0.000 0.990 252 G CA 0.582 45.509 45.100 -0.288 0.000 0.627 252 G HN 0.494 nan 8.290 nan 0.000 0.522 253 L N 1.007 122.098 121.223 -0.220 0.000 2.056 253 L HA 0.314 4.678 4.340 0.041 0.000 0.207 253 L C 0.581 177.336 176.870 -0.192 0.000 1.078 253 L CA 2.198 56.919 54.840 -0.199 0.000 0.749 253 L CB -0.087 41.890 42.059 -0.136 0.000 0.901 253 L HN 0.385 nan 8.230 nan 0.000 0.433 254 D N -1.965 118.303 120.400 -0.220 0.000 2.732 254 D HA 0.246 4.910 4.640 0.041 0.000 0.229 254 D C -1.328 174.761 176.300 -0.352 0.000 1.152 254 D CA -0.303 53.641 54.000 -0.092 0.000 0.854 254 D CB 1.629 42.457 40.800 0.047 0.000 1.590 254 D HN -0.166 nan 8.370 nan 0.000 0.468 255 F N 1.694 121.683 119.950 0.066 0.000 2.311 255 F HA 0.154 4.707 4.527 0.042 0.000 0.371 255 F C 1.513 177.338 175.800 0.042 0.000 1.083 255 F CA -0.443 57.584 58.000 0.046 0.000 1.113 255 F CB 1.428 40.455 39.000 0.045 0.000 1.349 255 F HN 0.080 nan 8.300 nan 0.000 0.470 256 Q N 0.420 120.275 119.800 0.092 0.000 2.364 256 Q HA -0.093 4.271 4.340 0.041 0.000 0.207 256 Q C 0.276 176.325 176.000 0.082 0.000 0.970 256 Q CA 0.882 56.727 55.803 0.070 0.000 0.888 256 Q CB 0.044 28.797 28.738 0.026 0.000 0.951 256 Q HN 0.534 nan 8.270 nan 0.000 0.469 257 E N -0.607 119.660 120.200 0.112 0.000 2.356 257 E HA 0.569 4.943 4.350 0.041 0.000 0.275 257 E C -1.470 175.188 176.600 0.098 0.000 0.904 257 E CA -0.595 55.855 56.400 0.084 0.000 0.757 257 E CB 1.633 31.368 29.700 0.058 0.000 1.232 257 E HN -0.024 nan 8.360 nan 0.000 0.442 258 S N 2.867 118.599 115.700 0.053 0.000 2.552 258 S HA 0.730 5.224 4.470 0.041 0.000 0.272 258 S C -1.341 173.257 174.600 -0.005 0.000 1.150 258 S CA -0.773 57.441 58.200 0.023 0.000 0.849 258 S CB 1.199 64.408 63.200 0.015 0.000 1.113 258 S HN 0.732 nan 8.310 nan 0.000 0.458 259 Q N 0.996 120.778 119.800 -0.030 0.000 2.804 259 Q HA 0.589 4.953 4.340 0.041 0.000 0.302 259 Q C -1.873 174.083 176.000 -0.075 0.000 0.885 259 Q CA -1.273 54.504 55.803 -0.043 0.000 0.759 259 Q CB 0.794 29.514 28.738 -0.030 0.000 1.465 259 Q HN 0.666 nan 8.270 nan 0.000 0.432 260 L N 1.299 122.472 121.223 -0.083 0.000 2.326 260 L HA 0.486 4.850 4.340 0.041 0.000 0.278 260 L C -0.670 176.130 176.870 -0.116 0.000 1.092 260 L CA -1.044 53.726 54.840 -0.116 0.000 0.810 260 L CB 1.641 43.631 42.059 -0.115 0.000 1.153 260 L HN 0.475 nan 8.230 nan 0.000 0.439 261 V N 4.284 124.098 119.914 -0.166 0.000 2.240 261 V HA 0.130 4.274 4.120 0.041 0.000 0.265 261 V C 1.018 176.998 176.094 -0.190 0.000 1.073 261 V CA -0.540 61.660 62.300 -0.168 0.000 0.857 261 V CB 0.554 32.225 31.823 -0.253 0.000 1.114 261 V HN 0.740 nan 8.190 nan 0.000 0.469 262 K N 2.093 122.416 120.400 -0.128 0.000 2.218 262 K HA -0.222 4.123 4.320 0.041 0.000 0.205 262 K C 1.971 178.503 176.600 -0.114 0.000 1.046 262 K CA 1.373 57.590 56.287 -0.118 0.000 0.933 262 K CB 0.086 32.537 32.500 -0.081 0.000 0.728 262 K HN 0.457 nan 8.250 nan 0.000 0.454 263 K N 0.942 121.282 120.400 -0.099 0.000 2.283 263 K HA -0.042 4.303 4.320 0.041 0.000 0.202 263 K C 0.066 176.596 176.600 -0.118 0.000 1.048 263 K CA 0.546 56.800 56.287 -0.056 0.000 0.948 263 K CB 0.180 32.686 32.500 0.011 0.000 0.742 263 K HN 0.068 nan 8.250 nan 0.000 0.458 264 L N 2.206 123.247 121.223 -0.304 0.000 2.314 264 L HA 0.229 4.594 4.340 0.041 0.000 0.275 264 L C -0.177 176.492 176.870 -0.334 0.000 1.068 264 L CA -0.726 53.819 54.840 -0.492 0.000 0.894 264 L CB 1.211 42.734 42.059 -0.892 0.000 1.275 264 L HN -0.130 nan 8.230 nan 0.000 0.432 265 V N 3.341 123.154 119.914 -0.168 0.000 2.963 265 V HA 0.140 4.284 4.120 0.041 0.000 0.306 265 V C 0.223 176.251 176.094 -0.110 0.000 1.077 265 V CA 0.196 62.422 62.300 -0.123 0.000 1.124 265 V CB 1.319 33.106 31.823 -0.060 0.000 0.987 265 V HN 0.643 nan 8.190 nan 0.000 0.487 266 E N 6.325 126.480 120.200 -0.075 0.000 2.256 266 E HA 0.463 4.837 4.350 0.041 0.000 0.268 266 E C -2.669 173.941 176.600 0.017 0.000 0.877 266 E CA -1.656 54.757 56.400 0.022 0.000 0.757 266 E CB 2.322 31.994 29.700 -0.046 0.000 1.183 266 E HN 0.562 nan 8.360 nan 0.000 0.418 267 P HA 0.339 nan 4.420 nan 0.000 0.276 267 P C -2.682 174.650 177.300 0.053 0.000 1.252 267 P CA -1.699 61.428 63.100 0.045 0.000 0.802 267 P CB 0.345 32.100 31.700 0.093 0.000 1.035 268 P HA 0.252 nan 4.420 nan 0.000 0.276 268 P C -1.681 175.683 177.300 0.107 0.000 1.252 268 P CA -1.314 61.841 63.100 0.092 0.000 0.802 268 P CB -0.326 31.454 31.700 0.133 0.000 1.035 269 P HA 0.122 nan 4.420 nan 0.000 0.259 269 P C 0.495 177.861 177.300 0.109 0.000 1.233 269 P CA 0.844 64.003 63.100 0.099 0.000 0.827 269 P CB 0.866 32.618 31.700 0.086 0.000 1.154 270 Q N 0.011 119.871 119.800 0.100 0.000 2.084 270 Q HA 0.394 4.759 4.340 0.041 0.000 0.230 270 Q C 0.377 176.430 176.000 0.088 0.000 0.806 270 Q CA 0.089 55.954 55.803 0.105 0.000 1.083 270 Q CB 0.749 29.529 28.738 0.070 0.000 1.208 270 Q HN 0.177 nan 8.270 nan 0.000 0.462 271 G N 0.364 109.217 108.800 0.087 0.000 2.697 271 G HA2 -0.307 3.677 3.960 0.041 0.000 0.240 271 G HA3 -0.307 3.677 3.960 0.041 0.000 0.240 271 G C -0.639 174.329 174.900 0.112 0.000 1.346 271 G CA -0.237 44.919 45.100 0.093 0.000 0.887 271 G HN 0.473 nan 8.290 nan 0.000 0.569 272 C N -0.610 118.773 119.300 0.138 0.000 3.086 272 C HA 0.703 5.187 4.460 0.041 0.000 0.311 272 C C 0.278 175.241 174.990 -0.045 0.000 1.260 272 C CA -0.076 58.983 59.018 0.070 0.000 1.426 272 C CB 1.444 29.177 27.740 -0.011 0.000 1.826 272 C HN 1.159 nan 8.230 nan 0.000 0.474 273 Q N 1.934 121.473 119.800 -0.435 0.000 2.392 273 Q HA 0.500 4.864 4.340 0.041 0.000 0.262 273 Q C -0.010 175.834 176.000 -0.261 0.000 1.003 273 Q CA 0.801 56.258 55.803 -0.577 0.000 0.888 273 Q CB 1.275 29.148 28.738 -1.441 0.000 1.260 273 Q HN 1.075 nan 8.270 nan 0.000 0.435 274 G N 0.881 109.663 108.800 -0.030 0.000 2.694 274 G HA2 0.487 4.471 3.960 0.041 0.000 0.290 274 G HA3 0.487 4.471 3.960 0.041 0.000 0.290 274 G C -1.668 173.279 174.900 0.079 0.000 1.386 274 G CA -0.392 44.767 45.100 0.098 0.000 0.872 274 G HN 0.540 nan 8.290 nan 0.000 0.475 275 S N -1.468 114.272 115.700 0.067 0.000 2.542 275 S HA 0.769 5.264 4.470 0.041 0.000 0.293 275 S C -1.308 173.474 174.600 0.303 0.000 1.089 275 S CA -0.640 57.674 58.200 0.191 0.000 0.961 275 S CB 1.823 65.154 63.200 0.218 0.000 1.062 275 S HN 1.313 nan 8.310 nan 0.000 0.483 276 V N 5.748 125.882 119.914 0.367 0.000 2.888 276 V HA 0.816 4.961 4.120 0.041 0.000 0.309 276 V C -1.274 175.081 176.094 0.435 0.000 1.114 276 V CA -0.728 61.821 62.300 0.415 0.000 0.940 276 V CB 1.694 33.741 31.823 0.373 0.000 1.021 276 V HN 0.948 nan 8.190 nan 0.000 0.426 277 I N 2.736 123.559 120.570 0.421 0.000 3.102 277 I HA 0.883 5.078 4.170 0.041 0.000 0.310 277 I C -0.506 175.864 176.117 0.422 0.000 1.246 277 I CA -0.614 60.935 61.300 0.415 0.000 0.979 277 I CB 2.357 40.569 38.000 0.352 0.000 1.267 277 I HN 0.652 nan 8.210 nan 0.000 0.451 278 S N 2.335 118.263 115.700 0.380 0.000 2.621 278 S HA 0.919 5.413 4.470 0.041 0.000 0.302 278 S C -0.752 174.105 174.600 0.429 0.000 1.093 278 S CA -0.520 57.865 58.200 0.308 0.000 1.017 278 S CB 1.699 65.013 63.200 0.189 0.000 1.077 278 S HN 0.987 nan 8.310 nan 0.000 0.517 279 F N -2.845 117.247 119.950 0.236 0.000 2.678 279 F HA 0.720 5.271 4.527 0.040 0.000 0.308 279 F C -3.542 172.314 175.800 0.093 0.000 1.118 279 F CA -2.490 55.627 58.000 0.195 0.000 0.959 279 F CB 0.244 39.440 39.000 0.327 0.000 1.305 279 F HN 0.341 nan 8.300 nan 0.000 0.443 280 P HA 0.028 nan 4.420 nan 0.000 0.260 280 P C -0.204 176.956 177.300 -0.233 0.000 1.172 280 P CA 0.438 63.509 63.100 -0.049 0.000 0.760 280 P CB 0.767 32.478 31.700 0.018 0.000 0.773 281 S N 4.920 120.312 115.700 -0.513 0.000 2.562 281 S HA 0.129 4.624 4.470 0.041 0.000 0.281 281 S C -1.262 172.929 174.600 -0.681 0.000 1.333 281 S CA -0.980 56.598 58.200 -1.036 0.000 1.052 281 S CB -0.103 62.454 63.200 -1.072 0.000 0.884 281 S HN 0.269 nan 8.310 nan 0.000 0.506 282 P HA 0.071 nan 4.420 nan 0.000 0.226 282 P C -0.021 177.081 177.300 -0.330 0.000 1.153 282 P CA 0.822 63.677 63.100 -0.408 0.000 0.777 282 P CB 0.227 31.690 31.700 -0.395 0.000 0.794 289 P HA 0.454 nan 4.420 nan 0.000 0.269 289 P C 0.632 177.936 177.300 0.008 0.000 1.209 289 P CA 0.505 63.638 63.100 0.054 0.000 0.776 289 P CB 0.957 32.715 31.700 0.097 0.000 0.876 290 A N 2.455 125.262 122.820 -0.021 0.000 1.930 290 A HA -0.092 4.253 4.320 0.041 0.000 0.217 290 A C 0.954 178.466 177.584 -0.121 0.000 1.175 290 A CA 1.234 53.231 52.037 -0.065 0.000 0.627 290 A CB -0.372 18.607 19.000 -0.035 0.000 0.815 290 A HN 0.733 nan 8.150 nan 0.000 0.443 291 Q N -2.651 117.104 119.800 -0.076 0.000 2.413 291 Q HA 0.537 4.902 4.340 0.041 0.000 0.276 291 Q C -1.306 174.683 176.000 -0.018 0.000 1.099 291 Q CA -0.556 55.167 55.803 -0.133 0.000 0.814 291 Q CB 1.736 30.439 28.738 -0.058 0.000 1.379 291 Q HN 0.536 nan 8.270 nan 0.000 0.436 292 W N 0.916 121.866 121.300 -0.584 0.000 2.762 292 W HA 0.687 5.371 4.660 0.040 0.000 0.355 292 W C -0.981 175.211 176.519 -0.545 0.000 1.124 292 W CA -0.875 56.097 57.345 -0.622 0.000 1.141 292 W CB 0.707 29.694 29.460 -0.788 0.000 1.432 292 W HN 0.448 nan 8.180 nan 0.000 0.586 293 L N 2.235 123.419 121.223 -0.064 0.000 2.342 293 L HA 0.599 4.964 4.340 0.041 0.000 0.271 293 L C -0.979 176.147 176.870 0.426 0.000 1.008 293 L CA -1.231 53.709 54.840 0.168 0.000 0.818 293 L CB 1.690 43.788 42.059 0.064 0.000 1.296 293 L HN 0.060 nan 8.230 nan 0.000 0.427 294 L N 2.558 124.124 121.223 0.572 0.000 2.365 294 L HA 0.579 4.943 4.340 0.041 0.000 0.273 294 L C -1.494 175.695 176.870 0.531 0.000 1.000 294 L CA -0.337 54.793 54.840 0.483 0.000 0.819 294 L CB 1.770 43.867 42.059 0.064 0.000 1.284 294 L HN 0.454 nan 8.230 nan 0.000 0.418 295 Y N 2.874 123.400 120.300 0.376 0.000 2.421 295 Y HA 0.715 5.290 4.550 0.041 0.000 0.339 295 Y C -0.961 175.089 175.900 0.249 0.000 0.996 295 Y CA -0.462 57.761 58.100 0.205 0.000 1.046 295 Y CB 1.955 40.328 38.460 -0.145 0.000 1.226 295 Y HN 0.761 nan 8.280 nan 0.000 0.445 296 T N 3.669 118.001 114.554 -0.370 0.000 2.863 296 T HA 0.625 4.999 4.350 0.041 0.000 0.285 296 T C -1.410 172.984 174.700 -0.511 0.000 1.009 296 T CA -0.504 61.420 62.100 -0.292 0.000 0.989 296 T CB 1.853 70.683 68.868 -0.062 0.000 1.004 296 T HN 0.947 nan 8.240 nan 0.000 0.455 297 H N 1.042 119.865 119.070 -0.411 0.000 2.984 297 H HA 0.285 4.868 4.556 0.044 0.000 0.298 297 H C -3.403 171.871 175.328 -0.090 0.000 1.378 297 H CA -0.986 54.880 56.048 -0.302 0.000 1.241 297 H CB 1.569 31.030 29.762 -0.502 0.000 1.894 297 H HN 0.427 nan 8.280 nan 0.000 0.511 298 P HA 0.049 nan 4.420 nan 0.000 0.267 298 P C 0.526 177.939 177.300 0.188 0.000 1.200 298 P CA 0.666 63.717 63.100 -0.083 0.000 0.772 298 P CB 0.687 32.279 31.700 -0.179 0.000 0.855 299 T N -2.387 112.249 114.554 0.137 0.000 3.044 299 T HA 0.049 4.424 4.350 0.041 0.000 0.260 299 T C 0.616 175.380 174.700 0.106 0.000 1.019 299 T CA 0.176 62.370 62.100 0.157 0.000 0.921 299 T CB -0.450 68.458 68.868 0.067 0.000 1.053 299 T HN 0.340 nan 8.240 nan 0.000 0.533 300 H N 2.292 121.378 119.070 0.027 0.000 2.652 300 H HA 0.325 4.912 4.556 0.052 0.000 0.349 300 H C 0.996 176.294 175.328 -0.051 0.000 1.099 300 H CA 0.659 56.713 56.048 0.010 0.000 1.417 300 H CB 1.684 31.472 29.762 0.043 0.000 1.457 300 H HN 0.355 nan 8.280 nan 0.000 0.568 301 S N 2.298 117.921 115.700 -0.130 0.000 2.575 301 S HA -0.009 4.486 4.470 0.041 0.000 0.215 301 S C 1.119 175.453 174.600 -0.444 0.000 0.966 301 S CA -0.432 57.553 58.200 -0.358 0.000 0.911 301 S CB 0.035 62.846 63.200 -0.648 0.000 0.780 301 S HN 0.711 nan 8.310 nan 0.000 0.514 302 W N 2.034 123.595 121.300 0.436 0.000 2.865 302 W HA 0.379 5.059 4.660 0.033 0.000 0.300 302 W C 0.994 177.574 176.519 0.101 0.000 1.096 302 W CA -0.638 56.856 57.345 0.248 0.000 1.524 302 W CB 0.461 30.083 29.460 0.271 0.000 0.991 302 W HN 0.380 nan 8.180 nan 0.000 0.571 303 Q N -0.543 119.367 119.800 0.183 0.000 2.814 303 Q HA 0.493 4.857 4.340 0.041 0.000 0.322 303 Q C -0.669 175.314 176.000 -0.027 0.000 0.888 303 Q CA -1.220 54.577 55.803 -0.010 0.000 0.768 303 Q CB 0.982 29.618 28.738 -0.171 0.000 1.443 303 Q HN -0.109 nan 8.270 nan 0.000 0.497 304 R N 0.201 120.683 120.500 -0.029 0.000 2.296 304 R HA 0.718 5.082 4.340 0.041 0.000 0.327 304 R C -1.001 175.260 176.300 -0.064 0.000 1.137 304 R CA 0.163 56.250 56.100 -0.021 0.000 1.020 304 R CB 0.897 31.208 30.300 0.018 0.000 1.110 304 R HN 0.597 nan 8.270 nan 0.000 0.499 305 A N 2.020 124.823 122.820 -0.029 0.000 2.586 305 A HA 0.411 4.756 4.320 0.041 0.000 0.290 305 A C -1.380 176.224 177.584 0.033 0.000 1.086 305 A CA -0.938 51.088 52.037 -0.018 0.000 0.665 305 A CB 1.127 20.093 19.000 -0.056 0.000 1.279 305 A HN 0.632 nan 8.150 nan 0.000 0.423 306 D N -0.367 120.034 120.400 0.001 0.000 3.133 306 D HA -0.131 4.533 4.640 0.041 0.000 0.239 306 D C -0.365 175.885 176.300 -0.083 0.000 1.136 306 D CA 0.950 54.934 54.000 -0.027 0.000 0.898 306 D CB -1.063 39.753 40.800 0.028 0.000 0.959 306 D HN 0.766 nan 8.370 nan 0.000 0.415 307 L N 0.800 121.919 121.223 -0.173 0.000 2.499 307 L HA 0.391 4.756 4.340 0.041 0.000 0.273 307 L C 1.081 177.815 176.870 -0.226 0.000 1.195 307 L CA 1.066 55.762 54.840 -0.240 0.000 0.882 307 L CB 0.708 42.478 42.059 -0.481 0.000 1.133 307 L HN 0.333 nan 8.230 nan 0.000 0.483 308 G N 3.465 112.168 108.800 -0.162 0.000 2.533 308 G HA2 0.780 4.764 3.960 0.041 0.000 0.304 308 G HA3 0.780 4.764 3.960 0.041 0.000 0.304 308 G C -1.745 173.053 174.900 -0.170 0.000 1.263 308 G CA -0.298 44.667 45.100 -0.226 0.000 0.964 308 G HN 0.940 nan 8.290 nan 0.000 0.479 309 A N 0.291 122.987 122.820 -0.207 0.000 2.331 309 A HA 0.801 5.146 4.320 0.041 0.000 0.320 309 A C -1.517 176.197 177.584 0.217 0.000 1.138 309 A CA -0.559 51.508 52.037 0.050 0.000 0.790 309 A CB 0.809 19.807 19.000 -0.003 0.000 1.206 309 A HN 0.575 nan 8.150 nan 0.000 0.470 310 Y N 1.430 121.962 120.300 0.387 0.000 2.509 310 Y HA 0.642 5.215 4.550 0.039 0.000 0.341 310 Y C -0.059 176.136 175.900 0.491 0.000 1.038 310 Y CA -1.249 57.143 58.100 0.487 0.000 1.089 310 Y CB 1.780 40.484 38.460 0.406 0.000 1.241 310 Y HN 0.552 nan 8.280 nan 0.000 0.468 311 L N 3.489 124.898 121.223 0.310 0.000 2.365 311 L HA 0.529 4.893 4.340 0.041 0.000 0.273 311 L C -1.349 175.383 176.870 -0.230 0.000 1.000 311 L CA -0.455 54.316 54.840 -0.115 0.000 0.819 311 L CB 1.900 43.343 42.059 -1.028 0.000 1.284 311 L HN 0.792 nan 8.230 nan 0.000 0.418 312 N N 6.434 124.807 118.700 -0.546 0.000 2.573 312 N HA 0.374 5.139 4.740 0.041 0.000 0.262 312 N C -2.242 172.755 175.510 -0.855 0.000 1.029 312 N CA -1.485 50.999 53.050 -0.944 0.000 0.882 312 N CB 2.199 39.646 38.487 -1.734 0.000 1.204 312 N HN 0.388 nan 8.380 nan 0.000 0.519 313 P HA 0.105 nan 4.420 nan 0.000 0.249 313 P C -0.281 176.474 177.300 -0.908 0.000 1.229 313 P CA 0.374 62.445 63.100 -1.716 0.000 0.788 313 P CB 0.526 31.282 31.700 -1.573 0.000 1.072 314 R N 0.590 120.748 120.500 -0.571 0.000 2.718 314 R HA 0.289 4.653 4.340 0.041 0.000 0.307 314 R C -2.507 173.619 176.300 -0.291 0.000 1.244 314 R CA -1.538 54.375 56.100 -0.312 0.000 1.348 314 R CB 0.822 30.971 30.300 -0.252 0.000 1.304 314 R HN 0.204 nan 8.270 nan 0.000 0.663 315 P HA 0.059 nan 4.420 nan 0.000 0.269 315 P C -1.990 175.231 177.300 -0.131 0.000 1.209 315 P CA -0.653 62.297 63.100 -0.250 0.000 0.776 315 P CB 0.929 32.509 31.700 -0.201 0.000 0.876 316 P HA 0.109 nan 4.420 nan 0.000 0.262 316 P C 0.322 177.539 177.300 -0.139 0.000 1.304 316 P CA -0.054 62.981 63.100 -0.107 0.000 0.859 316 P CB -0.056 31.636 31.700 -0.013 0.000 1.310 317 A N 2.634 125.357 122.820 -0.161 0.000 2.547 317 A HA -0.019 4.325 4.320 0.041 0.000 0.269 317 A C -1.117 176.368 177.584 -0.165 0.000 1.041 317 A CA -0.289 51.661 52.037 -0.145 0.000 0.855 317 A CB -0.711 18.194 19.000 -0.157 0.000 0.934 317 A HN 0.141 nan 8.150 nan 0.000 0.521 318 P HA -0.219 nan 4.420 nan 0.000 0.216 318 P C 1.394 178.754 177.300 0.100 0.000 1.150 318 P CA 1.627 64.780 63.100 0.089 0.000 0.843 318 P CB 0.194 31.930 31.700 0.060 0.000 0.787 319 E N -0.352 119.849 120.200 0.001 0.000 2.482 319 E HA -0.002 4.372 4.350 0.041 0.000 0.196 319 E C 1.349 177.924 176.600 -0.040 0.000 1.047 319 E CA 0.816 57.215 56.400 -0.000 0.000 0.869 319 E CB -0.757 28.931 29.700 -0.020 0.000 0.836 319 E HN 0.146 nan 8.360 nan 0.000 0.520 320 A N 0.485 123.219 122.820 -0.143 0.000 2.251 320 A HA 0.114 4.459 4.320 0.041 0.000 0.209 320 A C 0.182 177.610 177.584 -0.260 0.000 1.187 320 A CA -0.578 51.317 52.037 -0.237 0.000 0.823 320 A CB -0.655 18.136 19.000 -0.347 0.000 0.846 320 A HN 0.243 nan 8.150 nan 0.000 0.486 321 W N 1.998 123.235 121.300 -0.106 0.000 2.251 321 W HA 0.300 4.987 4.660 0.044 0.000 0.327 321 W C 1.181 177.691 176.519 -0.015 0.000 1.361 321 W CA 0.440 57.742 57.345 -0.072 0.000 1.234 321 W CB 0.693 30.101 29.460 -0.087 0.000 1.212 321 W HN 0.346 nan 8.180 nan 0.000 0.557 322 S N 2.211 118.080 115.700 0.282 0.000 2.641 322 S HA 0.276 4.771 4.470 0.041 0.000 0.261 322 S C 0.023 174.801 174.600 0.297 0.000 1.257 322 S CA -0.825 57.491 58.200 0.193 0.000 0.983 322 S CB 0.716 63.964 63.200 0.081 0.000 0.990 322 S HN 0.554 nan 8.310 nan 0.000 0.572 323 E N 1.961 122.280 120.200 0.199 0.000 2.349 323 E HA 0.317 4.692 4.350 0.041 0.000 0.265 323 E C -2.095 174.536 176.600 0.051 0.000 1.064 323 E CA -1.965 54.516 56.400 0.135 0.000 0.886 323 E CB 0.328 30.074 29.700 0.077 0.000 1.036 323 E HN 0.542 nan 8.360 nan 0.000 0.413 324 P HA 0.065 nan 4.420 nan 0.000 0.274 324 P C -0.681 176.449 177.300 -0.283 0.000 1.237 324 P CA -0.218 62.540 63.100 -0.569 0.000 0.793 324 P CB 0.827 31.880 31.700 -1.077 0.000 0.977 325 V N 2.835 122.557 119.914 -0.320 0.000 2.495 325 V HA 0.205 4.350 4.120 0.041 0.000 0.298 325 V C 0.664 176.560 176.094 -0.329 0.000 1.031 325 V CA -0.962 61.133 62.300 -0.342 0.000 0.871 325 V CB 1.600 33.089 31.823 -0.557 0.000 0.988 325 V HN 0.474 nan 8.190 nan 0.000 0.432 326 L N 5.255 126.320 121.223 -0.264 0.000 2.456 326 L HA 0.206 4.570 4.340 0.041 0.000 0.277 326 L C 0.851 177.558 176.870 -0.270 0.000 1.124 326 L CA 0.286 54.988 54.840 -0.231 0.000 0.880 326 L CB 0.615 42.576 42.059 -0.163 0.000 1.192 326 L HN 0.734 nan 8.230 nan 0.000 0.463 327 L N 4.716 125.755 121.223 -0.306 0.000 2.221 327 L HA 0.257 4.621 4.340 0.041 0.000 0.202 327 L C 0.687 177.395 176.870 -0.270 0.000 1.074 327 L CA 0.294 54.922 54.840 -0.352 0.000 0.795 327 L CB 0.057 41.858 42.059 -0.431 0.000 0.960 327 L HN 0.684 nan 8.230 nan 0.000 0.458 328 A N -0.060 122.603 122.820 -0.262 0.000 2.488 328 A HA 0.551 4.895 4.320 0.041 0.000 0.298 328 A C -1.031 176.489 177.584 -0.108 0.000 1.044 328 A CA -0.639 51.296 52.037 -0.170 0.000 0.693 328 A CB 1.257 20.100 19.000 -0.261 0.000 1.272 328 A HN -0.029 nan 8.150 nan 0.000 0.402 329 K N 0.951 121.324 120.400 -0.045 0.000 2.098 329 K HA 0.678 5.022 4.320 0.041 0.000 0.261 329 K C 0.689 177.289 176.600 0.000 0.000 0.987 329 K CA 0.561 56.834 56.287 -0.023 0.000 0.916 329 K CB 1.400 33.892 32.500 -0.014 0.000 1.039 329 K HN 1.839 nan 8.250 nan 0.000 0.455 330 G N 0.755 109.560 108.800 0.007 0.000 2.681 330 G HA2 -0.274 3.711 3.960 0.041 0.000 0.220 330 G HA3 -0.274 3.711 3.960 0.041 0.000 0.220 330 G C -0.341 174.551 174.900 -0.013 0.000 1.353 330 G CA -0.377 44.725 45.100 0.004 0.000 0.872 330 G HN 0.579 nan 8.290 nan 0.000 0.557 331 S N -0.927 114.752 115.700 -0.035 0.000 2.737 331 S HA 0.348 4.842 4.470 0.041 0.000 0.315 331 S C 0.369 174.939 174.600 -0.049 0.000 1.236 331 S CA 0.791 58.946 58.200 -0.075 0.000 1.093 331 S CB -1.382 61.752 63.200 -0.110 0.000 0.832 331 S HN 1.455 nan 8.310 nan 0.000 0.507 332 C N 3.995 123.262 119.300 -0.056 0.000 2.880 332 C HA 0.876 5.360 4.460 0.041 0.000 0.320 332 C C 0.789 175.768 174.990 -0.019 0.000 1.176 332 C CA -0.167 58.858 59.018 0.012 0.000 1.390 332 C CB 1.146 28.870 27.740 -0.026 0.000 1.846 332 C HN 1.103 nan 8.230 nan 0.000 0.478 333 A N 0.866 123.726 122.820 0.068 0.000 2.905 333 A HA 0.759 5.103 4.320 0.041 0.000 0.193 333 A C -1.027 176.717 177.584 0.266 0.000 1.268 333 A CA -0.031 52.102 52.037 0.160 0.000 1.416 333 A CB -0.482 18.679 19.000 0.269 0.000 1.753 333 A HN 0.675 nan 8.150 nan 0.000 0.583 334 Y N 1.649 122.021 120.300 0.119 0.000 2.578 334 Y HA 0.395 4.972 4.550 0.045 0.000 0.339 334 Y C 1.178 177.173 175.900 0.158 0.000 1.231 334 Y CA 0.328 58.499 58.100 0.118 0.000 1.461 334 Y CB 0.390 38.937 38.460 0.145 0.000 1.323 334 Y HN 0.675 nan 8.280 nan 0.000 0.590 335 S N 0.729 116.577 115.700 0.246 0.000 2.607 335 S HA 0.674 5.168 4.470 0.041 0.000 0.273 335 S C -1.825 172.921 174.600 0.243 0.000 1.148 335 S CA -0.983 57.372 58.200 0.258 0.000 0.833 335 S CB 2.957 66.265 63.200 0.181 0.000 1.130 335 S HN 0.476 nan 8.310 nan 0.000 0.470 336 D N 0.050 120.624 120.400 0.291 0.000 2.990 336 D HA 0.558 5.223 4.640 0.041 0.000 0.227 336 D C -1.293 175.195 176.300 0.314 0.000 1.249 336 D CA -0.312 53.886 54.000 0.329 0.000 0.891 336 D CB 1.551 42.579 40.800 0.379 0.000 1.647 336 D HN 0.648 nan 8.370 nan 0.000 0.530 337 L N 2.253 123.648 121.223 0.288 0.000 2.334 337 L HA 0.635 5.000 4.340 0.041 0.000 0.270 337 L C -0.225 176.682 176.870 0.062 0.000 1.018 337 L CA -0.738 54.221 54.840 0.198 0.000 0.811 337 L CB 1.632 43.803 42.059 0.186 0.000 1.271 337 L HN 0.248 nan 8.230 nan 0.000 0.443 338 Q N 1.012 120.875 119.800 0.106 0.000 2.309 338 Q HA 0.262 4.626 4.340 0.041 0.000 0.273 338 Q C -1.213 174.854 176.000 0.112 0.000 1.040 338 Q CA -0.414 55.430 55.803 0.069 0.000 0.834 338 Q CB 2.456 31.281 28.738 0.146 0.000 1.345 338 Q HN 0.570 nan 8.270 nan 0.000 0.414 339 S N 2.187 117.955 115.700 0.113 0.000 2.499 339 S HA 0.402 4.896 4.470 0.041 0.000 0.275 339 S C 0.551 175.007 174.600 -0.239 0.000 1.257 339 S CA -0.108 58.113 58.200 0.035 0.000 1.050 339 S CB 0.241 63.539 63.200 0.162 0.000 0.937 339 S HN 0.620 nan 8.310 nan 0.000 0.490 340 M N 4.458 123.745 119.600 -0.521 0.000 2.346 340 M HA 0.303 4.807 4.480 0.041 0.000 0.280 340 M C 1.023 176.917 176.300 -0.677 0.000 1.075 340 M CA 0.243 54.966 55.300 -0.962 0.000 0.989 340 M CB 0.218 32.221 32.600 -0.996 0.000 1.447 340 M HN 0.975 nan 8.290 nan 0.000 0.511 341 G N 0.498 109.052 108.800 -0.410 0.000 2.475 341 G HA2 -0.188 3.796 3.960 0.041 0.000 0.223 341 G HA3 -0.188 3.796 3.960 0.041 0.000 0.223 341 G C -0.445 174.280 174.900 -0.292 0.000 1.201 341 G CA -0.686 44.260 45.100 -0.256 0.000 0.962 341 G HN 0.197 nan 8.290 nan 0.000 0.586 342 T N 1.737 116.166 114.554 -0.207 0.000 2.771 342 T HA 0.599 4.973 4.350 0.041 0.000 0.291 342 T C 1.025 175.611 174.700 -0.190 0.000 0.954 342 T CA 0.657 62.652 62.100 -0.174 0.000 1.045 342 T CB 1.155 69.969 68.868 -0.090 0.000 0.917 342 T HN 1.362 nan 8.240 nan 0.000 0.484 343 G N 2.975 111.659 108.800 -0.193 0.000 2.588 343 G HA2 0.372 4.357 3.960 0.041 0.000 0.281 343 G HA3 0.372 4.357 3.960 0.041 0.000 0.281 343 G C -1.586 173.267 174.900 -0.078 0.000 1.236 343 G CA -1.417 43.593 45.100 -0.149 0.000 0.969 343 G HN 0.406 nan 8.290 nan 0.000 0.504 344 P HA 0.012 nan 4.420 nan 0.000 0.223 344 P C 0.682 177.919 177.300 -0.105 0.000 1.151 344 P CA 1.126 64.173 63.100 -0.088 0.000 0.787 344 P CB 0.206 31.759 31.700 -0.245 0.000 0.788 345 D N -2.006 118.324 120.400 -0.117 0.000 2.358 345 D HA 0.172 4.836 4.640 0.041 0.000 0.224 345 D C 1.382 177.632 176.300 -0.083 0.000 1.123 345 D CA 0.033 53.969 54.000 -0.106 0.000 0.833 345 D CB -0.882 39.838 40.800 -0.133 0.000 0.946 345 D HN 0.158 nan 8.370 nan 0.000 0.505 346 G N 0.107 108.870 108.800 -0.062 0.000 2.212 346 G HA2 -0.295 3.690 3.960 0.041 0.000 0.266 346 G HA3 -0.295 3.690 3.960 0.041 0.000 0.266 346 G C 0.427 175.317 174.900 -0.017 0.000 0.978 346 G CA 0.600 45.682 45.100 -0.029 0.000 0.632 346 G HN 0.885 nan 8.290 nan 0.000 0.537 347 S N -0.129 115.535 115.700 -0.060 0.000 2.681 347 S HA 0.779 5.274 4.470 0.041 0.000 0.299 347 S C -2.635 171.885 174.600 -0.133 0.000 1.113 347 S CA -1.645 56.542 58.200 -0.023 0.000 1.013 347 S CB 2.615 65.764 63.200 -0.085 0.000 1.076 347 S HN 0.051 nan 8.310 nan 0.000 0.534 348 P HA 0.136 nan 4.420 nan 0.000 0.262 348 P C -0.898 175.903 177.300 -0.831 0.000 1.182 348 P CA -0.109 62.695 63.100 -0.493 0.000 0.761 348 P CB 0.173 31.547 31.700 -0.543 0.000 0.795 349 L N 5.421 126.130 121.223 -0.858 0.000 2.309 349 L HA 0.600 4.965 4.340 0.041 0.000 0.282 349 L C -1.190 175.046 176.870 -1.057 0.000 1.036 349 L CA -0.077 54.292 54.840 -0.784 0.000 0.806 349 L CB 0.061 41.799 42.059 -0.535 0.000 1.220 349 L HN 0.147 nan 8.230 nan 0.000 0.429 350 F N 2.447 122.078 119.950 -0.532 0.000 2.563 350 F HA 0.768 5.320 4.527 0.041 0.000 0.316 350 F C 0.654 176.139 175.800 -0.524 0.000 1.076 350 F CA -0.686 56.955 58.000 -0.599 0.000 0.921 350 F CB 2.166 40.623 39.000 -0.905 0.000 1.209 350 F HN 0.565 nan 8.300 nan 0.000 0.462 351 G N 0.185 108.961 108.800 -0.040 0.000 2.452 351 G HA2 0.544 4.528 3.960 0.041 0.000 0.324 351 G HA3 0.544 4.528 3.960 0.041 0.000 0.324 351 G C -1.970 173.036 174.900 0.176 0.000 1.214 351 G CA -0.762 44.418 45.100 0.133 0.000 0.947 351 G HN 0.885 nan 8.290 nan 0.000 0.478 352 C N 3.386 122.773 119.300 0.146 0.000 2.551 352 C HA 0.725 5.209 4.460 0.041 0.000 0.332 352 C C -1.128 174.083 174.990 0.367 0.000 1.139 352 C CA -0.785 58.400 59.018 0.278 0.000 1.328 352 C CB 0.496 28.429 27.740 0.322 0.000 1.903 352 C HN 0.689 nan 8.230 nan 0.000 0.459 353 L N 7.062 128.537 121.223 0.420 0.000 2.313 353 L HA 0.798 5.162 4.340 0.041 0.000 0.283 353 L C -0.629 176.472 176.870 0.385 0.000 1.013 353 L CA 0.018 55.091 54.840 0.388 0.000 0.816 353 L CB 1.238 43.522 42.059 0.374 0.000 1.236 353 L HN 0.775 nan 8.230 nan 0.000 0.419 354 Y N 0.998 121.406 120.300 0.180 0.000 2.544 354 Y HA 0.624 5.196 4.550 0.037 0.000 0.342 354 Y C -0.904 175.072 175.900 0.128 0.000 1.062 354 Y CA -1.193 56.996 58.100 0.148 0.000 1.023 354 Y CB 0.948 39.466 38.460 0.096 0.000 1.308 354 Y HN 0.602 nan 8.280 nan 0.000 0.457 355 E N 2.325 122.656 120.200 0.219 0.000 2.338 355 E HA 0.595 4.969 4.350 0.041 0.000 0.272 355 E C -0.687 175.963 176.600 0.083 0.000 1.029 355 E CA -0.278 56.190 56.400 0.113 0.000 0.872 355 E CB 1.222 31.038 29.700 0.194 0.000 1.015 355 E HN 0.806 nan 8.360 nan 0.000 0.417 356 A N 3.065 125.863 122.820 -0.037 0.000 2.532 356 A HA 0.480 4.824 4.320 0.041 0.000 0.290 356 A C -0.603 176.933 177.584 -0.080 0.000 1.143 356 A CA -0.897 51.131 52.037 -0.016 0.000 0.728 356 A CB 0.811 19.825 19.000 0.023 0.000 1.317 356 A HN 0.877 nan 8.150 nan 0.000 0.414 357 N N 0.748 119.406 118.700 -0.069 0.000 2.696 357 N HA -0.193 4.571 4.740 0.041 0.000 0.256 357 N C -0.582 174.867 175.510 -0.100 0.000 1.031 357 N CA 1.012 54.022 53.050 -0.066 0.000 0.730 357 N CB -0.738 37.735 38.487 -0.023 0.000 0.894 357 N HN 0.939 nan 8.380 nan 0.000 0.544 358 D N -0.478 119.791 120.400 -0.217 0.000 2.723 358 D HA -0.256 4.408 4.640 0.041 0.000 0.236 358 D C -0.584 175.659 176.300 -0.095 0.000 1.138 358 D CA 1.624 55.490 54.000 -0.223 0.000 0.676 358 D CB -1.156 39.629 40.800 -0.024 0.000 1.069 358 D HN 0.641 nan 8.370 nan 0.000 0.430 359 Y N -2.644 117.667 120.300 0.019 0.000 3.929 359 Y HA -0.276 4.271 4.550 -0.004 0.000 0.225 359 Y C 1.402 177.319 175.900 0.029 0.000 1.200 359 Y CA 1.104 59.212 58.100 0.012 0.000 1.791 359 Y CB -2.226 36.225 38.460 -0.016 0.000 1.561 359 Y HN 0.439 nan 8.280 nan 0.000 0.657 360 E N 0.554 120.813 120.200 0.097 0.000 2.481 360 E HA 0.105 4.480 4.350 0.041 0.000 0.198 360 E C 0.721 177.378 176.600 0.096 0.000 1.027 360 E CA 0.679 57.138 56.400 0.099 0.000 0.900 360 E CB 0.477 30.214 29.700 0.061 0.000 0.993 360 E HN 0.728 nan 8.360 nan 0.000 0.482 361 E N -0.183 120.060 120.200 0.072 0.000 2.401 361 E HA 0.381 4.755 4.350 0.041 0.000 0.280 361 E C -1.161 175.450 176.600 0.019 0.000 1.039 361 E CA -0.714 55.717 56.400 0.051 0.000 0.814 361 E CB 1.106 30.803 29.700 -0.004 0.000 1.275 361 E HN -0.108 nan 8.360 nan 0.000 0.448 362 I N 1.862 122.450 120.570 0.029 0.000 2.418 362 I HA 0.355 4.549 4.170 0.041 0.000 0.287 362 I C -0.806 175.231 176.117 -0.132 0.000 1.008 362 I CA -1.213 60.085 61.300 -0.004 0.000 1.104 362 I CB 1.931 40.052 38.000 0.201 0.000 1.264 362 I HN 0.344 nan 8.210 nan 0.000 0.438 363 V N 6.276 125.960 119.914 -0.383 0.000 2.532 363 V HA 0.345 4.489 4.120 0.041 0.000 0.295 363 V C -0.536 175.463 176.094 -0.158 0.000 1.041 363 V CA -0.666 61.402 62.300 -0.387 0.000 0.926 363 V CB 1.918 33.318 31.823 -0.705 0.000 0.992 363 V HN 0.441 nan 8.190 nan 0.000 0.457 364 F N 5.500 125.384 119.950 -0.110 0.000 2.415 364 F HA 0.741 5.292 4.527 0.039 0.000 0.348 364 F C -0.887 175.044 175.800 0.217 0.000 1.119 364 F CA -0.873 57.175 58.000 0.080 0.000 1.069 364 F CB 1.220 40.278 39.000 0.098 0.000 1.124 364 F HN 0.309 nan 8.300 nan 0.000 0.472 365 L N 7.320 128.253 121.223 -0.482 0.000 2.362 365 L HA 0.597 4.962 4.340 0.041 0.000 0.275 365 L C -1.021 175.505 176.870 -0.574 0.000 0.998 365 L CA -0.580 54.087 54.840 -0.288 0.000 0.820 365 L CB 1.808 43.967 42.059 0.166 0.000 1.270 365 L HN 0.820 nan 8.230 nan 0.000 0.415 366 M N 5.542 124.964 119.600 -0.297 0.000 2.263 366 M HA 0.694 5.199 4.480 0.041 0.000 0.295 366 M C -1.778 174.606 176.300 0.140 0.000 1.028 366 M CA -0.437 54.767 55.300 -0.159 0.000 0.921 366 M CB 1.357 33.948 32.600 -0.015 0.000 1.601 366 M HN 0.508 nan 8.290 nan 0.000 0.440 367 F N 0.608 120.571 119.950 0.022 0.000 2.741 367 F HA 0.863 5.414 4.527 0.040 0.000 0.313 367 F C -0.984 174.866 175.800 0.083 0.000 1.153 367 F CA -0.771 57.254 58.000 0.042 0.000 0.931 367 F CB 0.926 39.941 39.000 0.025 0.000 1.335 367 F HN 0.568 nan 8.300 nan 0.000 0.460 368 T N -0.723 113.971 114.554 0.232 0.000 2.950 368 T HA 0.433 4.807 4.350 0.041 0.000 0.288 368 T C 0.357 175.252 174.700 0.324 0.000 1.035 368 T CA -0.592 61.563 62.100 0.092 0.000 1.028 368 T CB 1.760 70.603 68.868 -0.041 0.000 1.109 368 T HN 0.952 nan 8.240 nan 0.000 0.514 369 L N 0.663 122.061 121.223 0.291 0.000 2.131 369 L HA 0.102 4.467 4.340 0.041 0.000 0.210 369 L C 2.465 179.527 176.870 0.321 0.000 1.092 369 L CA 1.732 56.873 54.840 0.502 0.000 0.759 369 L CB -0.820 41.566 42.059 0.545 0.000 0.903 369 L HN 0.683 nan 8.230 nan 0.000 0.435 370 K N -0.297 120.090 120.400 -0.021 0.000 2.057 370 K HA -0.180 4.164 4.320 0.041 0.000 0.207 370 K C 2.052 178.613 176.600 -0.066 0.000 1.049 370 K CA 1.794 57.901 56.287 -0.300 0.000 0.931 370 K CB -0.163 32.045 32.500 -0.487 0.000 0.714 370 K HN 0.561 nan 8.250 nan 0.000 0.440 371 Q N -0.648 119.150 119.800 -0.002 0.000 2.046 371 Q HA -0.075 4.289 4.340 0.041 0.000 0.200 371 Q C 2.064 178.030 176.000 -0.056 0.000 0.975 371 Q CA 1.589 57.388 55.803 -0.006 0.000 0.836 371 Q CB -0.111 28.653 28.738 0.042 0.000 0.896 371 Q HN 0.330 nan 8.270 nan 0.000 0.428 372 A N 0.087 122.893 122.820 -0.023 0.000 1.898 372 A HA -0.024 4.320 4.320 0.041 0.000 0.214 372 A C 0.512 177.706 177.584 -0.651 0.000 1.183 372 A CA 0.823 52.647 52.037 -0.355 0.000 0.622 372 A CB 0.135 18.971 19.000 -0.273 0.000 0.824 372 A HN 0.293 nan 8.150 nan 0.000 0.444 373 F N -0.430 119.621 119.950 0.169 0.000 2.622 373 F HA 0.313 4.864 4.527 0.040 0.000 0.338 373 F C -1.776 174.178 175.800 0.257 0.000 1.334 373 F CA -1.924 56.194 58.000 0.197 0.000 1.179 373 F CB 1.442 40.596 39.000 0.256 0.000 1.471 373 F HN 0.087 nan 8.300 nan 0.000 0.576 374 P HA -0.169 nan 4.420 nan 0.000 0.222 374 P C 1.475 178.957 177.300 0.304 0.000 1.147 374 P CA 1.197 64.443 63.100 0.244 0.000 0.790 374 P CB 0.348 32.108 31.700 0.099 0.000 0.780 375 A N 0.346 123.323 122.820 0.261 0.000 2.070 375 A HA -0.173 4.172 4.320 0.041 0.000 0.220 375 A C 2.156 179.873 177.584 0.221 0.000 1.159 375 A CA 1.541 53.702 52.037 0.207 0.000 0.656 375 A CB -1.109 17.993 19.000 0.170 0.000 0.800 375 A HN 0.108 nan 8.150 nan 0.000 0.453 376 E N -1.812 118.577 120.200 0.315 0.000 2.427 376 E HA 0.094 4.468 4.350 0.041 0.000 0.196 376 E C -0.357 176.275 176.600 0.054 0.000 1.028 376 E CA 0.332 56.866 56.400 0.223 0.000 0.864 376 E CB -0.104 29.800 29.700 0.340 0.000 0.813 376 E HN 0.689 nan 8.360 nan 0.000 0.514 377 Y N 0.000 120.398 120.300 0.163 0.000 2.660 377 Y HA 0.000 4.574 4.550 0.040 0.000 0.201 377 Y CA 0.000 58.173 58.100 0.122 0.000 1.940 377 Y CB 0.000 38.528 38.460 0.113 0.000 1.050 377 Y HN 0.000 nan 8.280 nan 0.000 0.758