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 2ywb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVLVLDFGSQ YTRLIARRLR ELRAFSLILP GDAPLEEVLK HRPQALILSG DATA SEQUENCE GPRSVFDPDA PRPDPRLFSS GLPLLGICYG MQLLAQELGG RVERAXXXXY DATA SEQUENCE GKALLTRHEG PLFRGLEGEV QVWMSHQDAV TAPPPGWRVV AETEENPVAA DATA SEQUENCE IASPDGRAYG VQFHPEVAHT PKGMQILENF LELAGVKRDW TPEHVLEELL DATA SEQUENCE REVRERAGKD RVLLAVSGGV DSSTLALLLA KAGVDHLAVF VDHGLLRLGE DATA SEQUENCE REEVEGALRA LGVNLLVVDA KERFLKALKG VEDPEEKRKI IGREFVAAFS DATA SEQUENCE QVARERGPFR FLAQGTLYPD VIXXXXXXXX XXXXXXXXXX XXXXXXEFEL DATA SEQUENCE LEPFRLLFKD EVRELALLLG LPDTLRLRHP FPGPGLAVRV LGEVTEERLE DATA SEQUENCE ILRRADDIFT SLLREWGLYE KVAQALAVLT PVXXXXXXXX XXXXGYVLAL DATA SEQUENCE RAVTTEDFMT ADWARLPLEF LDEAARRITR RVPEIGRVVY DLTSKPPATI DATA SEQUENCE EWE 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 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.373 55.300 0.121 0.000 0.988 1 M CB 0.000 32.715 32.600 0.191 0.000 1.302 2 V N 5.065 124.952 119.914 -0.044 0.000 2.487 2 V HA 0.575 4.694 4.120 -0.003 0.000 0.298 2 V C -0.482 175.552 176.094 -0.100 0.000 1.028 2 V CA -0.702 61.579 62.300 -0.031 0.000 0.860 2 V CB 1.972 33.799 31.823 0.007 0.000 0.991 2 V HN 0.845 nan 8.190 nan 0.000 0.427 3 L N 5.278 126.469 121.223 -0.052 0.000 2.325 3 L HA 0.669 5.008 4.340 -0.003 0.000 0.279 3 L C -0.725 176.121 176.870 -0.040 0.000 1.054 3 L CA -0.385 54.401 54.840 -0.091 0.000 0.804 3 L CB 1.780 43.800 42.059 -0.064 0.000 1.200 3 L HN 0.445 nan 8.230 nan 0.000 0.436 4 V N 5.958 125.834 119.914 -0.063 0.000 2.378 4 V HA 0.315 4.434 4.120 -0.003 0.000 0.288 4 V C 0.006 176.075 176.094 -0.041 0.000 1.016 4 V CA -0.533 61.757 62.300 -0.018 0.000 0.840 4 V CB 1.473 33.290 31.823 -0.010 0.000 0.994 4 V HN 0.546 nan 8.190 nan 0.000 0.431 5 L N 4.068 125.281 121.223 -0.018 0.000 2.278 5 L HA 0.394 4.732 4.340 -0.003 0.000 0.287 5 L C 0.059 176.758 176.870 -0.285 0.000 1.072 5 L CA -0.309 54.436 54.840 -0.157 0.000 0.819 5 L CB 0.976 42.981 42.059 -0.090 0.000 1.176 5 L HN 0.601 nan 8.230 nan 0.000 0.435 6 D N 3.135 123.320 120.400 -0.359 0.000 2.365 6 D HA 0.121 4.760 4.640 -0.003 0.000 0.237 6 D C 0.004 176.022 176.300 -0.469 0.000 1.190 6 D CA -0.024 53.808 54.000 -0.279 0.000 0.867 6 D CB 0.531 41.234 40.800 -0.161 0.000 1.050 6 D HN 0.210 nan 8.370 nan 0.000 0.491 7 F N 1.895 121.871 119.950 0.044 0.000 2.668 7 F HA 0.331 4.856 4.527 -0.003 0.000 0.297 7 F C 1.954 177.693 175.800 -0.103 0.000 1.124 7 F CA 0.036 58.034 58.000 -0.003 0.000 1.353 7 F CB 0.613 39.675 39.000 0.103 0.000 0.992 7 F HN 0.634 nan 8.300 nan 0.000 0.524 8 G N -0.396 108.415 108.800 0.019 0.000 2.213 8 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.226 8 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.226 8 G C 0.527 175.429 174.900 0.003 0.000 0.992 8 G CA 0.089 45.180 45.100 -0.015 0.000 0.632 8 G HN 0.414 nan 8.290 nan 0.000 0.511 9 S N 0.602 116.342 115.700 0.067 0.000 2.558 9 S HA 0.291 4.760 4.470 -0.003 0.000 0.288 9 S C 1.835 176.425 174.600 -0.017 0.000 1.318 9 S CA 0.982 59.229 58.200 0.079 0.000 1.056 9 S CB 0.805 64.149 63.200 0.240 0.000 0.853 9 S HN 0.797 nan 8.310 nan 0.000 0.505 10 Q N 3.071 122.771 119.800 -0.167 0.000 2.436 10 Q HA -0.070 4.269 4.340 -0.003 0.000 0.209 10 Q C 0.199 176.074 176.000 -0.209 0.000 0.965 10 Q CA 1.350 57.012 55.803 -0.236 0.000 0.910 10 Q CB -0.288 28.237 28.738 -0.356 0.000 0.980 10 Q HN 0.891 nan 8.270 nan 0.000 0.491 11 Y N 0.533 120.858 120.300 0.042 0.000 2.457 11 Y HA 0.224 4.773 4.550 -0.003 0.000 0.263 11 Y C 2.013 177.946 175.900 0.055 0.000 1.164 11 Y CA 0.021 58.137 58.100 0.026 0.000 1.274 11 Y CB 0.119 38.570 38.460 -0.015 0.000 1.097 11 Y HN 0.079 nan 8.280 nan 0.000 0.523 12 T N 0.047 114.707 114.554 0.176 0.000 2.635 12 T HA -0.258 4.090 4.350 -0.003 0.000 0.267 12 T C 2.173 176.930 174.700 0.096 0.000 1.040 12 T CA 1.668 63.843 62.100 0.125 0.000 1.156 12 T CB -0.100 68.807 68.868 0.065 0.000 0.863 12 T HN 0.263 nan 8.240 nan 0.000 0.430 13 R N 0.544 121.092 120.500 0.079 0.000 2.105 13 R HA -0.015 4.324 4.340 -0.003 0.000 0.239 13 R C 2.469 178.814 176.300 0.074 0.000 1.135 13 R CA 1.043 57.200 56.100 0.095 0.000 0.967 13 R CB -0.672 29.678 30.300 0.083 0.000 0.861 13 R HN 0.410 nan 8.270 nan 0.000 0.442 14 L N 0.592 121.860 121.223 0.075 0.000 2.046 14 L HA -0.174 4.165 4.340 -0.003 0.000 0.208 14 L C 2.313 179.180 176.870 -0.005 0.000 1.077 14 L CA 1.227 56.083 54.840 0.026 0.000 0.747 14 L CB -0.214 41.916 42.059 0.117 0.000 0.896 14 L HN 0.235 nan 8.230 nan 0.000 0.432 15 I N -0.285 120.317 120.570 0.054 0.000 2.208 15 I HA -0.312 3.857 4.170 -0.003 0.000 0.245 15 I C 2.768 178.885 176.117 0.001 0.000 1.097 15 I CA 1.229 62.553 61.300 0.040 0.000 1.363 15 I CB -0.494 37.552 38.000 0.077 0.000 1.051 15 I HN 0.260 nan 8.210 nan 0.000 0.413 16 A N 1.009 123.841 122.820 0.020 0.000 1.883 16 A HA -0.221 4.098 4.320 -0.003 0.000 0.217 16 A C 2.402 179.950 177.584 -0.060 0.000 1.186 16 A CA 1.615 53.669 52.037 0.027 0.000 0.624 16 A CB -0.595 18.520 19.000 0.192 0.000 0.822 16 A HN 0.335 nan 8.150 nan 0.000 0.444 17 R N -0.802 119.542 120.500 -0.259 0.000 2.073 17 R HA -0.105 4.234 4.340 -0.003 0.000 0.234 17 R C 2.420 178.568 176.300 -0.253 0.000 1.134 17 R CA 1.330 57.089 56.100 -0.568 0.000 0.952 17 R CB -0.387 29.388 30.300 -0.875 0.000 0.850 17 R HN 0.421 nan 8.270 nan 0.000 0.433 18 R N 1.057 121.468 120.500 -0.148 0.000 2.096 18 R HA -0.161 4.177 4.340 -0.003 0.000 0.240 18 R C 2.422 178.702 176.300 -0.033 0.000 1.139 18 R CA 1.390 57.451 56.100 -0.065 0.000 0.952 18 R CB -0.982 29.300 30.300 -0.031 0.000 0.854 18 R HN 0.295 nan 8.270 nan 0.000 0.436 19 L N 0.750 121.953 121.223 -0.033 0.000 2.042 19 L HA -0.196 4.143 4.340 -0.003 0.000 0.210 19 L C 2.765 179.638 176.870 0.004 0.000 1.076 19 L CA 1.347 56.179 54.840 -0.013 0.000 0.749 19 L CB -0.430 41.605 42.059 -0.040 0.000 0.893 19 L HN 0.111 nan 8.230 nan 0.000 0.432 20 R N 0.382 120.871 120.500 -0.018 0.000 2.081 20 R HA -0.166 4.172 4.340 -0.003 0.000 0.235 20 R C 1.982 178.394 176.300 0.186 0.000 1.131 20 R CA 1.290 57.457 56.100 0.111 0.000 0.960 20 R CB -0.720 29.668 30.300 0.147 0.000 0.856 20 R HN 0.514 nan 8.270 nan 0.000 0.436 21 E N 0.651 120.894 120.200 0.071 0.000 2.265 21 E HA -0.079 4.269 4.350 -0.003 0.000 0.196 21 E C 1.258 177.895 176.600 0.062 0.000 0.996 21 E CA 0.576 57.010 56.400 0.057 0.000 0.832 21 E CB -0.017 29.690 29.700 0.011 0.000 0.756 21 E HN 0.261 nan 8.360 nan 0.000 0.491 22 L N 0.622 121.885 121.223 0.065 0.000 2.653 22 L HA 0.188 4.527 4.340 -0.003 0.000 0.232 22 L C -0.045 176.880 176.870 0.092 0.000 1.169 22 L CA -0.306 54.570 54.840 0.060 0.000 0.951 22 L CB 0.002 42.088 42.059 0.045 0.000 1.181 22 L HN 0.012 nan 8.230 nan 0.000 0.460 23 R N -0.514 120.075 120.500 0.148 0.000 3.516 23 R HA -0.180 4.158 4.340 -0.003 0.000 0.271 23 R C 0.042 176.501 176.300 0.264 0.000 1.098 23 R CA 0.816 57.048 56.100 0.220 0.000 0.732 23 R CB -2.345 28.028 30.300 0.121 0.000 1.152 23 R HN 0.366 nan 8.270 nan 0.000 0.455 24 A N 0.779 123.732 122.820 0.222 0.000 2.318 24 A HA 0.610 4.928 4.320 -0.003 0.000 0.317 24 A C -0.231 177.399 177.584 0.077 0.000 1.159 24 A CA -0.718 51.418 52.037 0.165 0.000 0.799 24 A CB 0.798 19.844 19.000 0.076 0.000 1.194 24 A HN 0.217 nan 8.150 nan 0.000 0.479 25 F N 3.315 123.207 119.950 -0.096 0.000 2.496 25 F HA 0.512 5.038 4.527 -0.002 0.000 0.344 25 F C 0.673 176.268 175.800 -0.342 0.000 1.155 25 F CA 0.436 58.139 58.000 -0.494 0.000 1.302 25 F CB 0.971 39.748 39.000 -0.371 0.000 1.159 25 F HN 0.674 nan 8.300 nan 0.000 0.595 26 S N 5.324 120.230 115.700 -1.324 0.000 2.537 26 S HA 0.812 5.281 4.470 -0.003 0.000 0.270 26 S C -1.483 172.464 174.600 -1.089 0.000 1.142 26 S CA -1.043 56.617 58.200 -0.901 0.000 0.870 26 S CB 1.599 64.548 63.200 -0.418 0.000 1.112 26 S HN 0.728 nan 8.310 nan 0.000 0.466 27 L N 1.482 122.311 121.223 -0.657 0.000 2.371 27 L HA 0.655 4.994 4.340 -0.003 0.000 0.262 27 L C -1.094 175.655 176.870 -0.202 0.000 1.006 27 L CA -1.030 53.531 54.840 -0.465 0.000 0.818 27 L CB 2.002 43.744 42.059 -0.527 0.000 1.354 27 L HN 0.673 nan 8.230 nan 0.000 0.415 28 I N 2.615 123.164 120.570 -0.036 0.000 2.377 28 I HA 0.485 4.654 4.170 -0.003 0.000 0.293 28 I C -0.735 175.340 176.117 -0.070 0.000 0.987 28 I CA -0.394 60.883 61.300 -0.039 0.000 1.185 28 I CB 1.657 39.651 38.000 -0.009 0.000 1.341 28 I HN 0.284 nan 8.210 nan 0.000 0.455 29 L N 6.942 128.105 121.223 -0.099 0.000 2.371 29 L HA 0.553 4.891 4.340 -0.003 0.000 0.262 29 L C -2.539 174.249 176.870 -0.137 0.000 1.006 29 L CA -2.114 52.670 54.840 -0.092 0.000 0.818 29 L CB 2.408 44.423 42.059 -0.073 0.000 1.354 29 L HN 0.226 nan 8.230 nan 0.000 0.415 30 P HA -0.004 nan 4.420 nan 0.000 0.266 30 P C 0.696 177.828 177.300 -0.281 0.000 1.195 30 P CA 0.140 63.134 63.100 -0.177 0.000 0.768 30 P CB 0.722 32.359 31.700 -0.105 0.000 0.838 31 G N 2.327 110.810 108.800 -0.528 0.000 2.501 31 G HA2 -0.236 3.723 3.960 -0.003 0.000 0.220 31 G HA3 -0.236 3.723 3.960 -0.003 0.000 0.220 31 G C 0.666 175.397 174.900 -0.282 0.000 1.114 31 G CA 0.777 45.309 45.100 -0.945 0.000 0.757 31 G HN 0.621 nan 8.290 nan 0.000 0.559 32 D N -0.078 120.246 120.400 -0.127 0.000 2.349 32 D HA 0.431 5.069 4.640 -0.003 0.000 0.214 32 D C 1.305 177.597 176.300 -0.012 0.000 1.063 32 D CA 0.090 54.089 54.000 -0.001 0.000 0.847 32 D CB -0.052 40.760 40.800 0.021 0.000 0.933 32 D HN 0.273 nan 8.370 nan 0.000 0.513 33 A N 2.022 124.816 122.820 -0.043 0.000 2.565 33 A HA 0.283 4.602 4.320 -0.003 0.000 0.237 33 A C -1.795 175.785 177.584 -0.006 0.000 1.053 33 A CA -0.813 51.212 52.037 -0.019 0.000 0.755 33 A CB -0.202 18.787 19.000 -0.019 0.000 0.980 33 A HN 0.211 nan 8.150 nan 0.000 0.506 34 P HA 0.018 nan 4.420 nan 0.000 0.272 34 P C 0.738 178.038 177.300 0.000 0.000 1.223 34 P CA -0.424 62.678 63.100 0.002 0.000 0.784 34 P CB 0.646 32.349 31.700 0.005 0.000 0.923 35 L N 1.821 123.040 121.223 -0.006 0.000 2.447 35 L HA -0.184 4.154 4.340 -0.003 0.000 0.225 35 L C 2.187 179.058 176.870 0.002 0.000 1.148 35 L CA 1.688 56.524 54.840 -0.008 0.000 0.808 35 L CB -1.141 40.910 42.059 -0.014 0.000 0.928 35 L HN 0.410 nan 8.230 nan 0.000 0.448 36 E N -0.467 119.733 120.200 0.001 0.000 2.051 36 E HA -0.285 4.063 4.350 -0.003 0.000 0.189 36 E C 1.865 178.460 176.600 -0.008 0.000 0.979 36 E CA 1.327 57.724 56.400 -0.004 0.000 0.803 36 E CB -0.702 28.994 29.700 -0.006 0.000 0.761 36 E HN 0.755 nan 8.360 nan 0.000 0.451 37 E N 1.348 121.549 120.200 0.002 0.000 2.204 37 E HA -0.114 4.235 4.350 -0.003 0.000 0.194 37 E C 2.171 178.813 176.600 0.071 0.000 0.989 37 E CA 0.881 57.286 56.400 0.009 0.000 0.824 37 E CB 0.195 29.916 29.700 0.035 0.000 0.756 37 E HN 0.106 nan 8.360 nan 0.000 0.477 38 V N 1.171 121.129 119.914 0.074 0.000 2.307 38 V HA -0.234 3.884 4.120 -0.003 0.000 0.245 38 V C 2.370 178.530 176.094 0.111 0.000 1.045 38 V CA 1.386 63.753 62.300 0.112 0.000 1.024 38 V CB -0.330 31.520 31.823 0.046 0.000 0.651 38 V HN 0.359 nan 8.190 nan 0.000 0.449 39 L N 0.431 121.681 121.223 0.046 0.000 2.217 39 L HA -0.130 4.209 4.340 -0.003 0.000 0.211 39 L C 2.550 179.421 176.870 0.002 0.000 1.107 39 L CA 1.343 56.201 54.840 0.031 0.000 0.783 39 L CB -0.648 41.419 42.059 0.014 0.000 0.919 39 L HN 0.467 nan 8.230 nan 0.000 0.442 40 K N -1.104 119.257 120.400 -0.065 0.000 2.280 40 K HA -0.179 4.139 4.320 -0.003 0.000 0.202 40 K C 1.524 178.017 176.600 -0.178 0.000 1.047 40 K CA 1.243 57.444 56.287 -0.143 0.000 0.942 40 K CB -0.333 32.034 32.500 -0.221 0.000 0.739 40 K HN 0.388 nan 8.250 nan 0.000 0.457 41 H N 0.751 119.834 119.070 0.022 0.000 2.547 41 H HA 0.131 4.685 4.556 -0.003 0.000 0.266 41 H C 0.031 175.382 175.328 0.038 0.000 0.988 41 H CA 0.375 56.443 56.048 0.034 0.000 1.147 41 H CB 0.185 29.963 29.762 0.027 0.000 1.365 41 H HN 0.101 nan 8.280 nan 0.000 0.589 42 R N 1.230 121.794 120.500 0.107 0.000 3.127 42 R HA -0.104 4.234 4.340 -0.003 0.000 0.247 42 R C -2.733 173.621 176.300 0.090 0.000 0.896 42 R CA -0.052 56.094 56.100 0.077 0.000 0.624 42 R CB -1.462 28.873 30.300 0.060 0.000 1.154 42 R HN 0.302 nan 8.270 nan 0.000 0.474 43 P HA 0.062 nan 4.420 nan 0.000 0.279 43 P C -0.285 177.047 177.300 0.053 0.000 1.239 43 P CA -0.137 63.005 63.100 0.070 0.000 0.789 43 P CB 1.175 32.915 31.700 0.066 0.000 0.933 44 Q N 0.832 120.658 119.800 0.042 0.000 2.408 44 Q HA 0.319 4.658 4.340 -0.003 0.000 0.205 44 Q C 0.438 176.445 176.000 0.012 0.000 0.919 44 Q CA 0.370 56.185 55.803 0.021 0.000 0.932 44 Q CB 0.493 29.236 28.738 0.008 0.000 1.058 44 Q HN 0.638 nan 8.270 nan 0.000 0.517 45 A N 0.230 123.077 122.820 0.045 0.000 2.601 45 A HA 0.681 5.000 4.320 -0.003 0.000 0.291 45 A C -1.891 175.788 177.584 0.159 0.000 1.075 45 A CA -0.681 51.418 52.037 0.103 0.000 0.671 45 A CB 1.046 20.072 19.000 0.042 0.000 1.277 45 A HN 0.120 nan 8.150 nan 0.000 0.417 46 L N 0.669 122.039 121.223 0.244 0.000 2.401 46 L HA 0.655 4.993 4.340 -0.003 0.000 0.266 46 L C -1.145 175.836 176.870 0.186 0.000 0.991 46 L CA -0.480 54.465 54.840 0.175 0.000 0.818 46 L CB 2.162 44.296 42.059 0.124 0.000 1.321 46 L HN 0.634 nan 8.230 nan 0.000 0.413 47 I N 3.258 123.897 120.570 0.115 0.000 2.447 47 I HA 0.300 4.468 4.170 -0.003 0.000 0.287 47 I C -1.090 175.100 176.117 0.121 0.000 1.023 47 I CA -0.710 60.625 61.300 0.058 0.000 1.083 47 I CB 2.249 40.267 38.000 0.030 0.000 1.245 47 I HN 0.265 nan 8.210 nan 0.000 0.434 48 L N 5.993 127.309 121.223 0.155 0.000 2.257 48 L HA 0.288 4.626 4.340 -0.003 0.000 0.290 48 L C 0.748 177.799 176.870 0.302 0.000 1.044 48 L CA 0.204 55.246 54.840 0.336 0.000 0.810 48 L CB 1.197 43.419 42.059 0.271 0.000 1.193 48 L HN 0.673 nan 8.230 nan 0.000 0.425 49 S N 2.028 117.989 115.700 0.435 0.000 2.608 49 S HA 0.614 5.083 4.470 -0.003 0.000 0.261 49 S C 0.615 175.468 174.600 0.421 0.000 1.314 49 S CA -0.207 58.209 58.200 0.361 0.000 0.992 49 S CB 0.928 64.306 63.200 0.298 0.000 0.935 49 S HN 0.700 nan 8.310 nan 0.000 0.564 50 G N -0.482 108.538 108.800 0.367 0.000 2.588 50 G HA2 0.599 4.557 3.960 -0.003 0.000 0.278 50 G HA3 0.599 4.557 3.960 -0.003 0.000 0.278 50 G C 0.125 175.213 174.900 0.315 0.000 1.307 50 G CA -0.510 44.813 45.100 0.372 0.000 1.016 50 G HN 1.306 nan 8.290 nan 0.000 0.503 51 G N -1.796 107.109 108.800 0.175 0.000 2.673 51 G HA2 0.577 4.535 3.960 -0.003 0.000 0.292 51 G HA3 0.577 4.535 3.960 -0.003 0.000 0.292 51 G C -2.112 172.732 174.900 -0.094 0.000 1.450 51 G CA -0.495 44.557 45.100 -0.079 0.000 0.837 51 G HN 0.355 nan 8.290 nan 0.000 0.505 52 P HA 0.047 nan 4.420 nan 0.000 0.241 52 P C 0.426 177.674 177.300 -0.087 0.000 1.191 52 P CA 0.256 63.312 63.100 -0.073 0.000 0.771 52 P CB 0.588 32.253 31.700 -0.059 0.000 0.929 53 R N -0.373 120.029 120.500 -0.164 0.000 2.674 53 R HA 0.511 4.850 4.340 -0.003 0.000 0.266 53 R C 0.348 176.642 176.300 -0.010 0.000 1.016 53 R CA -0.611 55.428 56.100 -0.101 0.000 1.062 53 R CB 0.984 31.211 30.300 -0.122 0.000 1.142 53 R HN -0.089 nan 8.270 nan 0.000 0.517 54 S N -0.065 115.688 115.700 0.089 0.000 2.610 54 S HA 0.077 4.546 4.470 -0.003 0.000 0.273 54 S C 1.233 175.942 174.600 0.183 0.000 1.274 54 S CA -0.848 57.449 58.200 0.162 0.000 1.023 54 S CB 1.229 64.538 63.200 0.182 0.000 0.962 54 S HN 0.488 nan 8.310 nan 0.000 0.523 55 V N 2.674 122.589 119.914 0.000 0.000 3.383 55 V HA 0.152 4.271 4.120 -0.003 0.000 0.272 55 V C 0.806 176.652 176.094 -0.414 0.000 1.181 55 V CA 1.152 63.304 62.300 -0.246 0.000 1.171 55 V CB -1.498 29.944 31.823 -0.634 0.000 0.800 55 V HN 0.787 nan 8.190 nan 0.000 0.515 56 F N -0.356 119.627 119.950 0.056 0.000 2.717 56 F HA 0.401 4.926 4.527 -0.002 0.000 0.297 56 F C 1.222 177.044 175.800 0.036 0.000 1.113 56 F CA -0.942 57.074 58.000 0.027 0.000 1.319 56 F CB -0.005 39.000 39.000 0.009 0.000 1.097 56 F HN 0.132 nan 8.300 nan 0.000 0.595 57 D N 3.503 124.019 120.400 0.192 0.000 2.493 57 D HA -0.024 4.615 4.640 -0.003 0.000 0.240 57 D C -1.442 174.919 176.300 0.103 0.000 1.142 57 D CA -1.044 53.031 54.000 0.124 0.000 0.872 57 D CB 1.393 42.245 40.800 0.086 0.000 1.173 57 D HN 0.047 nan 8.370 nan 0.000 0.467 58 P HA -0.094 nan 4.420 nan 0.000 0.222 58 P C -0.101 177.235 177.300 0.060 0.000 1.147 58 P CA 0.874 64.016 63.100 0.069 0.000 0.790 58 P CB 0.363 32.096 31.700 0.055 0.000 0.780 59 D N -0.377 120.054 120.400 0.052 0.000 2.427 59 D HA 0.255 4.894 4.640 -0.003 0.000 0.224 59 D C 0.434 176.762 176.300 0.046 0.000 1.157 59 D CA -0.132 53.893 54.000 0.043 0.000 0.828 59 D CB -0.172 40.644 40.800 0.027 0.000 0.974 59 D HN 0.121 nan 8.370 nan 0.000 0.498 60 A N 1.602 124.464 122.820 0.069 0.000 2.409 60 A HA 0.422 4.741 4.320 -0.003 0.000 0.267 60 A C -2.159 175.515 177.584 0.150 0.000 1.127 60 A CA -1.193 50.896 52.037 0.087 0.000 0.795 60 A CB 0.113 19.210 19.000 0.161 0.000 1.061 60 A HN -0.048 nan 8.150 nan 0.000 0.502 61 P HA 0.076 nan 4.420 nan 0.000 0.261 61 P C -0.498 177.050 177.300 0.414 0.000 1.183 61 P CA 0.492 63.755 63.100 0.271 0.000 0.761 61 P CB 0.335 32.226 31.700 0.318 0.000 0.785 62 R N 4.763 125.445 120.500 0.302 0.000 2.445 62 R HA 0.493 4.832 4.340 -0.003 0.000 0.308 62 R C -2.354 174.128 176.300 0.302 0.000 0.961 62 R CA -2.131 54.133 56.100 0.274 0.000 0.862 62 R CB 1.154 31.549 30.300 0.157 0.000 1.144 62 R HN 0.366 nan 8.270 nan 0.000 0.447 63 P HA 0.069 nan 4.420 nan 0.000 0.278 63 P C -0.658 176.697 177.300 0.091 0.000 1.266 63 P CA -0.502 62.745 63.100 0.244 0.000 0.807 63 P CB 0.741 32.595 31.700 0.257 0.000 1.094 64 D N 0.869 121.274 120.400 0.007 0.000 2.358 64 D HA 0.075 4.714 4.640 -0.003 0.000 0.258 64 D C -1.508 174.760 176.300 -0.053 0.000 1.223 64 D CA -1.954 52.038 54.000 -0.013 0.000 0.886 64 D CB 0.289 41.073 40.800 -0.027 0.000 1.120 64 D HN 0.053 nan 8.370 nan 0.000 0.482 65 P HA -0.146 nan 4.420 nan 0.000 0.218 65 P C 1.015 178.354 177.300 0.065 0.000 1.146 65 P CA 1.160 64.317 63.100 0.095 0.000 0.820 65 P CB 0.196 31.953 31.700 0.094 0.000 0.778 66 R N -1.426 119.079 120.500 0.007 0.000 2.189 66 R HA -0.017 4.322 4.340 -0.003 0.000 0.218 66 R C 2.043 178.320 176.300 -0.040 0.000 1.074 66 R CA 0.443 56.547 56.100 0.007 0.000 0.991 66 R CB -1.011 29.291 30.300 0.004 0.000 0.883 66 R HN 0.208 nan 8.270 nan 0.000 0.457 67 L N 0.593 121.717 121.223 -0.165 0.000 2.043 67 L HA -0.147 4.191 4.340 -0.003 0.000 0.212 67 L C 1.419 178.140 176.870 -0.249 0.000 1.075 67 L CA 1.758 56.432 54.840 -0.276 0.000 0.752 67 L CB -0.402 41.364 42.059 -0.488 0.000 0.891 67 L HN -0.006 nan 8.230 nan 0.000 0.432 68 F N -0.823 119.162 119.950 0.058 0.000 2.771 68 F HA 0.001 4.526 4.527 -0.003 0.000 0.299 68 F C 2.132 177.974 175.800 0.069 0.000 1.177 68 F CA 0.737 58.776 58.000 0.066 0.000 1.450 68 F CB -0.985 38.042 39.000 0.044 0.000 1.114 68 F HN 0.337 nan 8.300 nan 0.000 0.587 69 S N -2.602 113.191 115.700 0.156 0.000 2.733 69 S HA 0.024 4.493 4.470 -0.003 0.000 0.247 69 S C 1.720 176.364 174.600 0.073 0.000 1.043 69 S CA 0.195 58.466 58.200 0.118 0.000 1.066 69 S CB -0.553 62.707 63.200 0.100 0.000 1.045 69 S HN 0.210 nan 8.310 nan 0.000 0.586 70 S N 1.674 117.406 115.700 0.053 0.000 2.469 70 S HA 0.215 4.683 4.470 -0.003 0.000 0.238 70 S C 1.920 176.547 174.600 0.045 0.000 0.998 70 S CA 1.203 59.424 58.200 0.036 0.000 0.957 70 S CB -1.076 62.135 63.200 0.017 0.000 0.764 70 S HN 1.668 nan 8.310 nan 0.000 0.514 71 G N 0.429 109.266 108.800 0.062 0.000 2.179 71 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.260 71 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.260 71 G C -0.028 174.906 174.900 0.058 0.000 0.977 71 G CA 0.296 45.429 45.100 0.055 0.000 0.641 71 G HN 0.576 nan 8.290 nan 0.000 0.533 72 L N 1.616 122.880 121.223 0.068 0.000 2.380 72 L HA 0.362 4.701 4.340 -0.003 0.000 0.273 72 L C -1.705 175.237 176.870 0.120 0.000 1.138 72 L CA -1.912 52.974 54.840 0.078 0.000 0.832 72 L CB 0.717 42.821 42.059 0.076 0.000 1.124 72 L HN -0.096 nan 8.230 nan 0.000 0.454 73 P HA 0.120 nan 4.420 nan 0.000 0.268 73 P C -1.094 176.438 177.300 0.387 0.000 1.204 73 P CA 0.091 63.312 63.100 0.201 0.000 0.768 73 P CB 0.476 32.206 31.700 0.051 0.000 0.842 74 L N 0.999 122.500 121.223 0.464 0.000 2.393 74 L HA 0.830 5.169 4.340 -0.003 0.000 0.260 74 L C -1.423 175.552 176.870 0.174 0.000 1.002 74 L CA -1.412 53.660 54.840 0.388 0.000 0.818 74 L CB 2.106 44.318 42.059 0.256 0.000 1.369 74 L HN 0.091 nan 8.230 nan 0.000 0.412 75 L N 1.680 122.792 121.223 -0.185 0.000 2.404 75 L HA 0.849 5.188 4.340 -0.003 0.000 0.272 75 L C -0.202 176.565 176.870 -0.173 0.000 0.980 75 L CA 0.115 54.694 54.840 -0.434 0.000 0.836 75 L CB 1.641 42.972 42.059 -1.213 0.000 1.238 75 L HN 0.815 nan 8.230 nan 0.000 0.408 76 G N 5.905 114.660 108.800 -0.075 0.000 2.322 76 G HA2 0.593 4.551 3.960 -0.003 0.000 0.309 76 G HA3 0.593 4.551 3.960 -0.003 0.000 0.309 76 G C -0.748 174.081 174.900 -0.118 0.000 1.121 76 G CA -0.435 44.635 45.100 -0.049 0.000 0.886 76 G HN 0.604 nan 8.290 nan 0.000 0.447 77 I N 2.157 122.671 120.570 -0.092 0.000 2.354 77 I HA 0.198 4.367 4.170 -0.003 0.000 0.292 77 I C 1.002 177.037 176.117 -0.137 0.000 0.989 77 I CA -0.403 60.802 61.300 -0.157 0.000 1.188 77 I CB 1.119 39.058 38.000 -0.102 0.000 1.342 77 I HN 0.684 nan 8.210 nan 0.000 0.457 78 C N 4.197 123.366 119.300 -0.219 0.000 5.589 78 C HA -0.388 4.071 4.460 -0.003 0.000 0.312 78 C C 2.119 177.074 174.990 -0.058 0.000 2.311 78 C CA 1.459 60.395 59.018 -0.137 0.000 2.092 78 C CB -1.699 25.961 27.740 -0.134 0.000 3.233 78 C HN 0.884 nan 8.230 nan 0.000 0.428 79 Y N 2.670 122.919 120.300 -0.085 0.000 2.241 79 Y HA -0.082 4.466 4.550 -0.003 0.000 0.286 79 Y C 2.113 177.877 175.900 -0.226 0.000 1.166 79 Y CA 2.753 60.777 58.100 -0.128 0.000 1.203 79 Y CB -0.901 37.517 38.460 -0.070 0.000 0.977 79 Y HN 0.593 nan 8.280 nan 0.000 0.529 80 G N 0.014 108.725 108.800 -0.148 0.000 2.408 80 G HA2 -0.303 3.656 3.960 -0.003 0.000 0.217 80 G HA3 -0.303 3.656 3.960 -0.003 0.000 0.217 80 G C 1.733 176.478 174.900 -0.258 0.000 1.150 80 G CA 0.849 45.798 45.100 -0.250 0.000 0.776 80 G HN 0.532 nan 8.290 nan 0.000 0.542 81 M N 0.069 119.542 119.600 -0.211 0.000 2.319 81 M HA -0.028 4.450 4.480 -0.003 0.000 0.265 81 M C 2.517 178.650 176.300 -0.279 0.000 1.068 81 M CA 1.002 56.185 55.300 -0.195 0.000 1.118 81 M CB -0.034 32.473 32.600 -0.156 0.000 1.395 81 M HN 0.136 nan 8.290 nan 0.000 0.435 82 Q N 0.702 120.290 119.800 -0.353 0.000 2.016 82 Q HA -0.126 4.213 4.340 -0.003 0.000 0.200 82 Q C 2.165 177.854 176.000 -0.518 0.000 0.978 82 Q CA 1.515 57.068 55.803 -0.418 0.000 0.833 82 Q CB -0.763 27.691 28.738 -0.473 0.000 0.895 82 Q HN 0.555 nan 8.270 nan 0.000 0.427 83 L N 0.322 121.160 121.223 -0.642 0.000 1.990 83 L HA -0.260 4.078 4.340 -0.003 0.000 0.213 83 L C 2.488 179.009 176.870 -0.583 0.000 1.072 83 L CA 0.912 55.407 54.840 -0.574 0.000 0.755 83 L CB -0.716 41.041 42.059 -0.504 0.000 0.889 83 L HN 0.185 nan 8.230 nan 0.000 0.432 84 L N -0.041 120.862 121.223 -0.534 0.000 1.978 84 L HA -0.279 4.059 4.340 -0.003 0.000 0.218 84 L C 2.719 179.166 176.870 -0.705 0.000 1.075 84 L CA 2.313 56.768 54.840 -0.643 0.000 0.767 84 L CB -1.003 40.873 42.059 -0.304 0.000 0.890 84 L HN 0.255 nan 8.230 nan 0.000 0.434 85 A N -1.433 121.047 122.820 -0.568 0.000 1.865 85 A HA -0.337 3.982 4.320 -0.003 0.000 0.217 85 A C 2.279 179.572 177.584 -0.484 0.000 1.191 85 A CA 2.155 53.863 52.037 -0.550 0.000 0.623 85 A CB -0.828 17.945 19.000 -0.379 0.000 0.826 85 A HN 0.647 nan 8.150 nan 0.000 0.444 86 Q N -0.152 119.391 119.800 -0.429 0.000 2.002 86 Q HA -0.208 4.131 4.340 -0.003 0.000 0.204 86 Q C 1.297 177.089 176.000 -0.346 0.000 0.988 86 Q CA 1.858 57.451 55.803 -0.350 0.000 0.843 86 Q CB -0.270 28.251 28.738 -0.362 0.000 0.908 86 Q HN 0.732 nan 8.270 nan 0.000 0.420 87 E N -0.164 119.774 120.200 -0.436 0.000 2.428 87 E HA -0.039 4.309 4.350 -0.003 0.000 0.199 87 E C 0.268 176.631 176.600 -0.395 0.000 1.172 87 E CA 0.110 56.276 56.400 -0.390 0.000 0.941 87 E CB 0.161 29.588 29.700 -0.455 0.000 1.001 87 E HN 0.421 nan 8.360 nan 0.000 0.501 88 L N -1.291 119.692 121.223 -0.400 0.000 3.606 88 L HA 0.246 4.584 4.340 -0.003 0.000 0.336 88 L C 0.868 177.562 176.870 -0.294 0.000 1.300 88 L CA -0.060 54.575 54.840 -0.343 0.000 1.050 88 L CB 1.071 42.845 42.059 -0.474 0.000 1.439 88 L HN 0.219 nan 8.230 nan 0.000 0.621 89 G N 0.155 108.805 108.800 -0.250 0.000 2.144 89 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.218 89 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.218 89 G C 0.395 175.170 174.900 -0.207 0.000 0.988 89 G CA -0.209 44.778 45.100 -0.188 0.000 0.659 89 G HN 0.493 nan 8.290 nan 0.000 0.522 90 G N -0.885 107.750 108.800 -0.276 0.000 2.531 90 G HA2 0.667 4.625 3.960 -0.003 0.000 0.313 90 G HA3 0.667 4.625 3.960 -0.003 0.000 0.313 90 G C -0.224 174.577 174.900 -0.165 0.000 1.238 90 G CA -0.412 44.540 45.100 -0.247 0.000 0.994 90 G HN 0.514 nan 8.290 nan 0.000 0.493 91 R N -0.874 119.554 120.500 -0.120 0.000 2.494 91 R HA 0.550 4.888 4.340 -0.003 0.000 0.305 91 R C -0.913 175.364 176.300 -0.040 0.000 0.959 91 R CA -0.540 55.525 56.100 -0.058 0.000 0.864 91 R CB 1.694 31.974 30.300 -0.034 0.000 1.159 91 R HN 0.506 nan 8.270 nan 0.000 0.446 92 V N 0.136 120.064 119.914 0.024 0.000 2.604 92 V HA 0.654 4.772 4.120 -0.003 0.000 0.305 92 V C -0.660 175.595 176.094 0.267 0.000 1.043 92 V CA -0.805 61.532 62.300 0.061 0.000 0.888 92 V CB 1.840 33.609 31.823 -0.090 0.000 0.995 92 V HN 0.843 nan 8.190 nan 0.000 0.429 93 E N 2.202 122.520 120.200 0.196 0.000 2.359 93 E HA 0.561 4.910 4.350 -0.003 0.000 0.266 93 E C -0.955 175.755 176.600 0.184 0.000 0.920 93 E CA -1.212 55.290 56.400 0.169 0.000 0.788 93 E CB 2.110 31.836 29.700 0.043 0.000 1.279 93 E HN 0.530 nan 8.360 nan 0.000 0.438 94 R N 1.292 121.848 120.500 0.094 0.000 2.272 94 R HA 0.378 4.717 4.340 -0.003 0.000 0.334 94 R C -0.587 175.736 176.300 0.039 0.000 1.117 94 R CA -0.008 56.144 56.100 0.086 0.000 0.966 94 R CB 0.273 30.585 30.300 0.020 0.000 1.049 94 R HN 0.492 nan 8.270 nan 0.000 0.477 101 G N 0.524 108.712 108.800 -1.021 0.000 2.443 101 G HA2 0.439 4.398 3.960 -0.003 0.000 0.303 101 G HA3 0.439 4.398 3.960 -0.003 0.000 0.303 101 G C -2.214 172.478 174.900 -0.347 0.000 1.613 101 G CA -1.314 43.462 45.100 -0.540 0.000 0.879 101 G HN 0.392 nan 8.290 nan 0.000 0.632 102 K N 0.040 120.429 120.400 -0.018 0.000 2.326 102 K HA 0.640 4.959 4.320 -0.003 0.000 0.275 102 K C 0.195 176.852 176.600 0.094 0.000 1.018 102 K CA 0.362 56.746 56.287 0.161 0.000 0.962 102 K CB 1.473 34.097 32.500 0.207 0.000 0.953 102 K HN 0.975 nan 8.250 nan 0.000 0.475 103 A N 2.904 125.777 122.820 0.087 0.000 2.604 103 A HA 0.513 4.831 4.320 -0.003 0.000 0.295 103 A C -1.484 176.115 177.584 0.024 0.000 1.067 103 A CA -0.849 51.225 52.037 0.062 0.000 0.683 103 A CB 1.037 20.090 19.000 0.088 0.000 1.281 103 A HN 0.574 nan 8.150 nan 0.000 0.407 104 L N 1.689 122.921 121.223 0.015 0.000 2.296 104 L HA 0.427 4.765 4.340 -0.003 0.000 0.286 104 L C -0.560 176.300 176.870 -0.015 0.000 1.023 104 L CA -0.552 54.282 54.840 -0.010 0.000 0.812 104 L CB 1.442 43.503 42.059 0.003 0.000 1.223 104 L HN 0.613 nan 8.230 nan 0.000 0.421 105 L N 3.336 124.527 121.223 -0.053 0.000 2.407 105 L HA 0.068 4.406 4.340 -0.003 0.000 0.282 105 L C 1.473 178.359 176.870 0.027 0.000 1.110 105 L CA -0.146 54.673 54.840 -0.035 0.000 0.863 105 L CB 0.897 42.883 42.059 -0.121 0.000 1.207 105 L HN 0.765 nan 8.230 nan 0.000 0.454 106 T N 0.255 114.822 114.554 0.021 0.000 3.085 106 T HA -0.024 4.325 4.350 -0.003 0.000 0.263 106 T C 0.771 175.467 174.700 -0.006 0.000 1.127 106 T CA 0.280 62.389 62.100 0.015 0.000 1.103 106 T CB 0.090 68.960 68.868 0.004 0.000 0.921 106 T HN 0.549 nan 8.240 nan 0.000 0.510 107 R N 1.111 121.607 120.500 -0.006 0.000 2.566 107 R HA 0.398 4.736 4.340 -0.003 0.000 0.271 107 R C -1.758 174.463 176.300 -0.133 0.000 1.071 107 R CA -0.791 55.244 56.100 -0.109 0.000 0.915 107 R CB 1.182 31.429 30.300 -0.088 0.000 1.228 107 R HN 0.578 nan 8.270 nan 0.000 0.449 108 H N 1.562 120.469 119.070 -0.271 0.000 3.085 108 H HA 0.466 5.021 4.556 -0.002 0.000 0.356 108 H C -1.559 173.651 175.328 -0.197 0.000 1.178 108 H CA -0.935 54.805 56.048 -0.513 0.000 1.214 108 H CB 2.016 31.213 29.762 -0.942 0.000 1.881 108 H HN 0.829 nan 8.280 nan 0.000 0.538 109 E N 1.251 121.468 120.200 0.029 0.000 2.437 109 E HA 0.567 4.915 4.350 -0.003 0.000 0.280 109 E C -0.422 176.362 176.600 0.306 0.000 1.044 109 E CA -0.910 55.572 56.400 0.137 0.000 0.826 109 E CB 2.368 32.098 29.700 0.051 0.000 1.358 109 E HN 1.104 nan 8.360 nan 0.000 0.459 110 G N 0.984 109.922 108.800 0.230 0.000 2.712 110 G HA2 -0.145 3.813 3.960 -0.003 0.000 0.683 110 G HA3 -0.145 3.813 3.960 -0.003 0.000 0.683 110 G C -1.828 173.198 174.900 0.211 0.000 1.320 110 G CA -0.349 44.889 45.100 0.230 0.000 0.847 110 G HN 0.521 nan 8.290 nan 0.000 0.553 111 P HA -0.076 nan 4.420 nan 0.000 0.219 111 P C 2.035 179.311 177.300 -0.039 0.000 1.146 111 P CA 1.267 64.405 63.100 0.064 0.000 0.808 111 P CB 0.155 31.894 31.700 0.065 0.000 0.779 112 L N -1.672 119.467 121.223 -0.139 0.000 2.362 112 L HA 0.061 4.400 4.340 -0.003 0.000 0.219 112 L C 1.226 177.768 176.870 -0.548 0.000 1.134 112 L CA 1.495 56.065 54.840 -0.451 0.000 0.807 112 L CB -0.859 40.779 42.059 -0.703 0.000 0.927 112 L HN -0.210 nan 8.230 nan 0.000 0.447 113 F N -0.935 119.048 119.950 0.055 0.000 2.805 113 F HA 0.345 4.871 4.527 -0.002 0.000 0.317 113 F C 0.917 176.766 175.800 0.083 0.000 1.146 113 F CA -0.651 57.397 58.000 0.080 0.000 1.265 113 F CB -0.197 38.903 39.000 0.166 0.000 0.992 113 F HN -0.172 nan 8.300 nan 0.000 0.511 114 R N 0.954 121.542 120.500 0.147 0.000 2.458 114 R HA 0.338 4.676 4.340 -0.003 0.000 0.303 114 R C 1.153 177.507 176.300 0.089 0.000 1.013 114 R CA 1.225 57.392 56.100 0.110 0.000 1.026 114 R CB -0.020 30.313 30.300 0.056 0.000 0.948 114 R HN 0.546 nan 8.270 nan 0.000 0.417 115 G N 3.649 112.508 108.800 0.097 0.000 2.137 115 G HA2 -0.232 3.727 3.960 -0.003 0.000 0.237 115 G HA3 -0.232 3.727 3.960 -0.003 0.000 0.237 115 G C 0.035 174.978 174.900 0.071 0.000 1.002 115 G CA 0.056 45.198 45.100 0.070 0.000 0.702 115 G HN 0.560 nan 8.290 nan 0.000 0.515 116 L N 0.355 121.643 121.223 0.109 0.000 2.693 116 L HA 0.376 4.715 4.340 -0.003 0.000 0.235 116 L C 1.085 177.981 176.870 0.044 0.000 1.127 116 L CA 0.096 54.965 54.840 0.049 0.000 0.914 116 L CB 0.211 42.286 42.059 0.026 0.000 1.193 116 L HN 0.370 nan 8.230 nan 0.000 0.502 117 E N 0.417 120.707 120.200 0.150 0.000 2.900 117 E HA 0.322 4.670 4.350 -0.003 0.000 0.259 117 E C 1.004 177.670 176.600 0.111 0.000 0.918 117 E CA 1.167 57.681 56.400 0.190 0.000 0.960 117 E CB -0.319 29.452 29.700 0.119 0.000 0.908 117 E HN 0.315 nan 8.360 nan 0.000 0.511 118 G N 2.242 111.120 108.800 0.129 0.000 2.378 118 G HA2 -0.166 3.793 3.960 -0.003 0.000 0.198 118 G HA3 -0.166 3.793 3.960 -0.003 0.000 0.198 118 G C -0.975 173.962 174.900 0.061 0.000 1.223 118 G CA -0.754 44.389 45.100 0.071 0.000 1.088 118 G HN 0.530 nan 8.290 nan 0.000 0.530 119 E N -0.477 119.736 120.200 0.021 0.000 2.290 119 E HA 0.522 4.871 4.350 -0.003 0.000 0.277 119 E C -0.041 176.534 176.600 -0.041 0.000 1.035 119 E CA 0.061 56.462 56.400 0.001 0.000 0.873 119 E CB 1.335 31.035 29.700 0.000 0.000 1.029 119 E HN 0.795 nan 8.360 nan 0.000 0.419 120 V N 5.433 125.301 119.914 -0.076 0.000 2.327 120 V HA 0.190 4.309 4.120 -0.003 0.000 0.272 120 V C -0.184 175.833 176.094 -0.128 0.000 1.019 120 V CA -0.781 61.435 62.300 -0.141 0.000 0.814 120 V CB 0.994 32.647 31.823 -0.283 0.000 1.040 120 V HN 0.629 nan 8.190 nan 0.000 0.440 121 Q N 3.630 123.380 119.800 -0.084 0.000 2.288 121 Q HA 0.623 4.961 4.340 -0.003 0.000 0.254 121 Q C -0.667 175.278 176.000 -0.091 0.000 0.932 121 Q CA -0.292 55.481 55.803 -0.050 0.000 0.902 121 Q CB 1.852 30.595 28.738 0.009 0.000 1.203 121 Q HN 0.744 nan 8.270 nan 0.000 0.415 122 V N 1.148 121.010 119.914 -0.087 0.000 2.914 122 V HA 0.516 4.635 4.120 -0.003 0.000 0.314 122 V C -1.115 175.087 176.094 0.179 0.000 1.084 122 V CA -1.099 61.129 62.300 -0.119 0.000 0.963 122 V CB 1.831 33.291 31.823 -0.606 0.000 1.025 122 V HN 0.981 nan 8.190 nan 0.000 0.432 123 W N 5.950 127.285 121.300 0.057 0.000 2.292 123 W HA 0.441 5.100 4.660 -0.002 0.000 0.352 123 W C -0.654 176.000 176.519 0.225 0.000 0.962 123 W CA -0.960 56.446 57.345 0.102 0.000 1.496 123 W CB 1.292 30.785 29.460 0.055 0.000 1.381 123 W HN 0.586 nan 8.180 nan 0.000 0.363 124 M N 2.984 122.550 119.600 -0.056 0.000 2.243 124 M HA 0.015 4.494 4.480 -0.003 0.000 0.341 124 M C 0.417 176.535 176.300 -0.304 0.000 1.130 124 M CA 0.486 55.724 55.300 -0.103 0.000 1.162 124 M CB 1.171 33.698 32.600 -0.122 0.000 1.497 124 M HN 0.210 nan 8.290 nan 0.000 0.456 125 S N 0.833 116.461 115.700 -0.121 0.000 2.451 125 S HA 0.372 4.840 4.470 -0.003 0.000 0.301 125 S C 0.112 174.605 174.600 -0.178 0.000 1.116 125 S CA -0.501 57.641 58.200 -0.096 0.000 1.093 125 S CB 0.294 63.553 63.200 0.098 0.000 1.017 125 S HN 0.727 nan 8.310 nan 0.000 0.482 126 H N 2.497 121.526 119.070 -0.069 0.000 2.672 126 H HA 0.235 4.789 4.556 -0.002 0.000 0.277 126 H C 1.726 177.027 175.328 -0.045 0.000 1.074 126 H CA -0.187 55.828 56.048 -0.054 0.000 1.173 126 H CB 0.526 30.243 29.762 -0.075 0.000 1.558 126 H HN 0.661 nan 8.280 nan 0.000 0.539 127 Q N 0.739 120.565 119.800 0.043 0.000 1.985 127 Q HA -0.131 4.207 4.340 -0.003 0.000 0.207 127 Q C 0.091 176.131 176.000 0.067 0.000 0.996 127 Q CA 1.668 57.492 55.803 0.036 0.000 0.851 127 Q CB 0.423 29.178 28.738 0.028 0.000 0.921 127 Q HN 0.384 nan 8.270 nan 0.000 0.418 128 D N -2.473 117.969 120.400 0.070 0.000 2.758 128 D HA 0.680 5.318 4.640 -0.003 0.000 0.262 128 D C -1.428 174.905 176.300 0.055 0.000 1.113 128 D CA -0.037 54.009 54.000 0.076 0.000 1.114 128 D CB 1.823 42.671 40.800 0.079 0.000 1.363 128 D HN 0.293 nan 8.370 nan 0.000 0.617 129 A N 0.003 122.849 122.820 0.044 0.000 2.594 129 A HA 0.474 4.793 4.320 -0.003 0.000 0.296 129 A C -1.383 176.203 177.584 0.003 0.000 1.061 129 A CA -0.584 51.468 52.037 0.026 0.000 0.689 129 A CB 1.113 20.136 19.000 0.038 0.000 1.280 129 A HN 0.189 nan 8.150 nan 0.000 0.406 130 V N 2.604 122.506 119.914 -0.021 0.000 2.408 130 V HA 0.311 4.429 4.120 -0.003 0.000 0.267 130 V C 1.597 177.680 176.094 -0.020 0.000 1.047 130 V CA 0.782 63.054 62.300 -0.046 0.000 0.937 130 V CB 0.610 32.389 31.823 -0.074 0.000 0.999 130 V HN 1.193 nan 8.190 nan 0.000 0.472 131 T N 1.636 116.179 114.554 -0.018 0.000 3.009 131 T HA 0.354 4.703 4.350 -0.003 0.000 0.258 131 T C 0.605 175.295 174.700 -0.017 0.000 1.063 131 T CA 0.597 62.691 62.100 -0.009 0.000 1.139 131 T CB 0.350 69.215 68.868 -0.005 0.000 0.890 131 T HN 0.875 nan 8.240 nan 0.000 0.471 132 A N 2.497 125.296 122.820 -0.036 0.000 2.408 132 A HA 0.727 5.045 4.320 -0.003 0.000 0.295 132 A C -3.022 174.514 177.584 -0.080 0.000 1.040 132 A CA -1.921 50.091 52.037 -0.041 0.000 0.707 132 A CB 1.581 20.557 19.000 -0.040 0.000 1.235 132 A HN 0.169 nan 8.150 nan 0.000 0.418 133 P HA 0.382 nan 4.420 nan 0.000 0.274 133 P C -2.720 174.458 177.300 -0.203 0.000 1.246 133 P CA -1.304 61.727 63.100 -0.115 0.000 0.795 133 P CB -0.174 31.547 31.700 0.034 0.000 1.006 134 P HA 0.141 nan 4.420 nan 0.000 0.269 134 P C -2.303 174.885 177.300 -0.188 0.000 1.217 134 P CA -0.723 62.055 63.100 -0.538 0.000 0.783 134 P CB -1.347 29.596 31.700 -1.261 0.000 0.898 135 P HA 0.023 nan 4.420 nan 0.000 0.261 135 P C 0.929 178.336 177.300 0.178 0.000 1.183 135 P CA 1.544 64.668 63.100 0.040 0.000 0.761 135 P CB -0.124 31.584 31.700 0.014 0.000 0.785 136 G N 0.953 109.852 108.800 0.165 0.000 2.176 136 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.253 136 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.253 136 G C -0.300 174.734 174.900 0.223 0.000 0.979 136 G CA -0.608 44.595 45.100 0.171 0.000 0.641 136 G HN 0.339 nan 8.290 nan 0.000 0.530 137 W N 1.047 122.326 121.300 -0.035 0.000 2.283 137 W HA 0.778 5.436 4.660 -0.002 0.000 0.341 137 W C 1.016 177.524 176.519 -0.019 0.000 1.206 137 W CA -0.712 56.609 57.345 -0.040 0.000 1.294 137 W CB 0.522 29.948 29.460 -0.055 0.000 1.154 137 W HN 0.094 nan 8.180 nan 0.000 0.613 138 R N 0.826 121.429 120.500 0.172 0.000 2.664 138 R HA 0.562 4.901 4.340 -0.003 0.000 0.286 138 R C -1.212 175.181 176.300 0.155 0.000 0.967 138 R CA -1.165 55.009 56.100 0.123 0.000 0.933 138 R CB 1.564 31.904 30.300 0.067 0.000 1.146 138 R HN 0.124 nan 8.270 nan 0.000 0.468 139 V N 3.880 123.868 119.914 0.124 0.000 2.339 139 V HA 0.014 4.133 4.120 -0.003 0.000 0.261 139 V C 1.133 177.300 176.094 0.120 0.000 1.058 139 V CA -0.037 62.337 62.300 0.123 0.000 0.897 139 V CB 1.086 32.960 31.823 0.085 0.000 1.052 139 V HN 0.750 nan 8.190 nan 0.000 0.480 140 V N 2.248 122.267 119.914 0.175 0.000 3.649 140 V HA 0.653 4.771 4.120 -0.003 0.000 0.275 140 V C 0.688 176.838 176.094 0.093 0.000 1.281 140 V CA 0.718 63.128 62.300 0.184 0.000 1.143 140 V CB -0.098 31.927 31.823 0.337 0.000 0.892 140 V HN 0.730 nan 8.190 nan 0.000 0.441 141 A N -0.271 122.607 122.820 0.097 0.000 2.549 141 A HA 0.864 5.183 4.320 -0.003 0.000 0.297 141 A C -0.765 176.855 177.584 0.061 0.000 1.061 141 A CA -0.646 51.392 52.037 0.002 0.000 0.690 141 A CB 1.894 20.943 19.000 0.081 0.000 1.287 141 A HN 0.436 nan 8.150 nan 0.000 0.402 142 E N -0.279 119.939 120.200 0.030 0.000 2.433 142 E HA 0.670 5.018 4.350 -0.003 0.000 0.278 142 E C -1.364 175.262 176.600 0.044 0.000 0.976 142 E CA -0.755 55.673 56.400 0.047 0.000 0.793 142 E CB 2.632 32.346 29.700 0.023 0.000 1.311 142 E HN 0.555 nan 8.360 nan 0.000 0.460 143 T N 0.775 115.360 114.554 0.052 0.000 2.906 143 T HA 0.082 4.431 4.350 -0.003 0.000 0.295 143 T C 0.582 175.301 174.700 0.031 0.000 1.075 143 T CA -0.623 61.505 62.100 0.046 0.000 1.005 143 T CB 1.743 70.655 68.868 0.074 0.000 1.136 143 T HN 0.567 nan 8.240 nan 0.000 0.498 144 E N 1.206 121.419 120.200 0.022 0.000 2.219 144 E HA -0.168 4.181 4.350 -0.003 0.000 0.198 144 E C 1.275 177.881 176.600 0.009 0.000 0.998 144 E CA 1.789 58.197 56.400 0.012 0.000 0.818 144 E CB 0.141 29.846 29.700 0.009 0.000 0.741 144 E HN 0.698 nan 8.360 nan 0.000 0.477 145 E N -1.273 118.934 120.200 0.012 0.000 2.490 145 E HA 0.098 4.446 4.350 -0.003 0.000 0.209 145 E C -0.091 176.515 176.600 0.009 0.000 0.971 145 E CA -0.145 56.254 56.400 -0.001 0.000 0.988 145 E CB 0.411 30.096 29.700 -0.025 0.000 1.029 145 E HN -0.033 nan 8.360 nan 0.000 0.496 146 N N 1.043 119.763 118.700 0.034 0.000 2.573 146 N HA 0.159 4.898 4.740 -0.003 0.000 0.262 146 N C -2.380 173.159 175.510 0.048 0.000 1.029 146 N CA -2.068 51.010 53.050 0.047 0.000 0.882 146 N CB 1.608 40.145 38.487 0.082 0.000 1.204 146 N HN -0.238 nan 8.380 nan 0.000 0.519 147 P HA -0.056 nan 4.420 nan 0.000 0.221 147 P C -0.101 177.226 177.300 0.045 0.000 1.145 147 P CA 0.922 64.041 63.100 0.032 0.000 0.795 147 P CB 0.446 32.158 31.700 0.021 0.000 0.775 148 V N -0.641 119.304 119.914 0.052 0.000 2.266 148 V HA 0.418 4.536 4.120 -0.003 0.000 0.266 148 V C 1.074 177.222 176.094 0.089 0.000 1.036 148 V CA -0.146 62.192 62.300 0.063 0.000 0.828 148 V CB 0.267 32.114 31.823 0.039 0.000 1.081 148 V HN -0.017 nan 8.190 nan 0.000 0.449 149 A N 2.728 125.624 122.820 0.127 0.000 1.984 149 A HA 0.764 5.083 4.320 -0.003 0.000 0.214 149 A C 1.103 178.818 177.584 0.218 0.000 1.173 149 A CA 1.001 53.157 52.037 0.198 0.000 0.673 149 A CB 0.276 19.421 19.000 0.240 0.000 0.830 149 A HN 1.121 nan 8.150 nan 0.000 0.453 150 A N -0.604 122.344 122.820 0.213 0.000 2.589 150 A HA 0.627 4.946 4.320 -0.003 0.000 0.296 150 A C -0.776 176.950 177.584 0.237 0.000 1.062 150 A CA -0.316 51.859 52.037 0.231 0.000 0.686 150 A CB 0.607 19.870 19.000 0.439 0.000 1.282 150 A HN 0.856 nan 8.150 nan 0.000 0.404 151 I N -1.644 119.073 120.570 0.246 0.000 2.892 151 I HA 0.975 5.144 4.170 -0.003 0.000 0.306 151 I C -0.259 176.035 176.117 0.295 0.000 1.078 151 I CA -1.198 60.278 61.300 0.293 0.000 1.032 151 I CB 2.370 40.570 38.000 0.333 0.000 1.229 151 I HN 1.041 nan 8.210 nan 0.000 0.435 152 A N 2.703 125.616 122.820 0.154 0.000 2.398 152 A HA 0.672 4.990 4.320 -0.003 0.000 0.301 152 A C -0.256 176.888 177.584 -0.734 0.000 1.041 152 A CA -0.430 51.432 52.037 -0.292 0.000 0.711 152 A CB 1.461 20.398 19.000 -0.104 0.000 1.240 152 A HN 0.970 nan 8.150 nan 0.000 0.420 153 S N 2.602 117.402 115.700 -1.500 0.000 2.593 153 S HA 0.399 4.868 4.470 -0.003 0.000 0.269 153 S C -1.767 172.305 174.600 -0.879 0.000 1.334 153 S CA -0.536 56.516 58.200 -1.912 0.000 1.015 153 S CB 0.561 62.703 63.200 -1.763 0.000 0.912 153 S HN 0.389 nan 8.310 nan 0.000 0.541 154 P HA -0.113 nan 4.420 nan 0.000 0.216 154 P C 0.910 178.074 177.300 -0.226 0.000 1.150 154 P CA 1.346 64.268 63.100 -0.297 0.000 0.837 154 P CB -0.107 31.485 31.700 -0.181 0.000 0.786 155 D N -1.570 118.684 120.400 -0.242 0.000 2.349 155 D HA 0.012 4.651 4.640 -0.003 0.000 0.224 155 D C 1.306 177.514 176.300 -0.154 0.000 1.029 155 D CA 0.826 54.734 54.000 -0.152 0.000 0.879 155 D CB -0.997 39.737 40.800 -0.111 0.000 0.906 155 D HN 0.202 nan 8.370 nan 0.000 0.528 156 G N 1.390 110.039 108.800 -0.252 0.000 2.203 156 G HA2 -0.377 3.581 3.960 -0.003 0.000 0.263 156 G HA3 -0.377 3.581 3.960 -0.003 0.000 0.263 156 G C 1.007 175.832 174.900 -0.124 0.000 1.012 156 G CA 0.459 45.437 45.100 -0.204 0.000 0.749 156 G HN 0.474 nan 8.290 nan 0.000 0.512 157 R N -0.491 119.896 120.500 -0.189 0.000 2.335 157 R HA 0.562 4.901 4.340 -0.003 0.000 0.210 157 R C 1.059 177.381 176.300 0.036 0.000 0.892 157 R CA 0.773 56.866 56.100 -0.012 0.000 1.048 157 R CB 0.727 31.024 30.300 -0.004 0.000 1.067 157 R HN 0.609 nan 8.270 nan 0.000 0.524 158 A N 0.347 123.000 122.820 -0.279 0.000 2.401 158 A HA 0.748 5.067 4.320 -0.003 0.000 0.310 158 A C -1.516 175.775 177.584 -0.487 0.000 1.075 158 A CA -0.509 51.448 52.037 -0.134 0.000 0.746 158 A CB 1.042 20.037 19.000 -0.007 0.000 1.277 158 A HN 0.123 nan 8.150 nan 0.000 0.425 159 Y N -0.552 119.784 120.300 0.059 0.000 2.581 159 Y HA 0.627 5.175 4.550 -0.002 0.000 0.337 159 Y C 0.493 176.408 175.900 0.024 0.000 1.108 159 Y CA -0.384 57.737 58.100 0.035 0.000 1.033 159 Y CB 2.709 41.145 38.460 -0.040 0.000 1.318 159 Y HN 1.008 nan 8.280 nan 0.000 0.459 160 G N 0.631 109.556 108.800 0.207 0.000 2.638 160 G HA2 0.623 4.582 3.960 -0.003 0.000 0.302 160 G HA3 0.623 4.582 3.960 -0.003 0.000 0.302 160 G C -1.800 173.075 174.900 -0.042 0.000 1.365 160 G CA -0.956 44.170 45.100 0.043 0.000 0.987 160 G HN 0.817 nan 8.290 nan 0.000 0.495 161 V N 0.128 119.904 119.914 -0.231 0.000 2.709 161 V HA 0.609 4.728 4.120 -0.003 0.000 0.308 161 V C 0.304 176.111 176.094 -0.478 0.000 1.062 161 V CA -0.988 61.014 62.300 -0.496 0.000 0.901 161 V CB 1.895 33.100 31.823 -1.030 0.000 1.003 161 V HN 0.647 nan 8.190 nan 0.000 0.425 162 Q N 2.823 122.427 119.800 -0.328 0.000 2.322 162 Q HA 0.362 4.701 4.340 -0.003 0.000 0.203 162 Q C -0.280 175.694 176.000 -0.043 0.000 0.923 162 Q CA 0.363 56.094 55.803 -0.119 0.000 0.949 162 Q CB -0.301 28.463 28.738 0.043 0.000 1.039 162 Q HN 0.856 nan 8.270 nan 0.000 0.496 163 F N -3.180 116.760 119.950 -0.016 0.000 2.664 163 F HA 0.553 5.079 4.527 -0.003 0.000 0.329 163 F C -0.403 175.361 175.800 -0.059 0.000 1.090 163 F CA -1.384 56.621 58.000 0.009 0.000 0.978 163 F CB 0.828 39.887 39.000 0.099 0.000 1.378 163 F HN -0.203 nan 8.300 nan 0.000 0.495 164 H N 2.218 121.540 119.070 0.420 0.000 2.724 164 H HA 0.233 4.788 4.556 -0.003 0.000 0.278 164 H C -1.948 173.529 175.328 0.247 0.000 1.159 164 H CA -1.531 54.662 56.048 0.242 0.000 1.254 164 H CB 1.312 31.164 29.762 0.150 0.000 1.412 164 H HN 0.418 nan 8.280 nan 0.000 0.488 165 P HA -0.124 nan 4.420 nan 0.000 0.229 165 P C 1.157 178.510 177.300 0.087 0.000 1.160 165 P CA 0.771 64.013 63.100 0.237 0.000 0.777 165 P CB 0.467 32.279 31.700 0.187 0.000 0.814 166 E N 0.922 121.155 120.200 0.056 0.000 2.358 166 E HA -0.005 4.343 4.350 -0.003 0.000 0.195 166 E C 0.880 177.397 176.600 -0.138 0.000 1.010 166 E CA 0.352 56.739 56.400 -0.023 0.000 0.856 166 E CB -0.834 28.872 29.700 0.010 0.000 0.795 166 E HN 0.164 nan 8.360 nan 0.000 0.504 167 V N -2.187 117.587 119.914 -0.233 0.000 2.617 167 V HA 0.648 4.766 4.120 -0.003 0.000 0.298 167 V C 1.499 177.399 176.094 -0.322 0.000 1.048 167 V CA -0.218 61.838 62.300 -0.407 0.000 0.964 167 V CB 1.378 32.748 31.823 -0.755 0.000 1.004 167 V HN 0.056 nan 8.190 nan 0.000 0.466 168 A N 1.662 124.244 122.820 -0.397 0.000 1.986 168 A HA -0.186 4.132 4.320 -0.003 0.000 0.220 168 A C 1.764 179.115 177.584 -0.388 0.000 1.171 168 A CA 1.914 53.723 52.037 -0.381 0.000 0.640 168 A CB -1.182 17.544 19.000 -0.456 0.000 0.811 168 A HN 1.047 nan 8.150 nan 0.000 0.451 169 H N -0.449 118.374 119.070 -0.411 0.000 2.568 169 H HA -0.018 4.536 4.556 -0.002 0.000 0.281 169 H C -0.057 175.205 175.328 -0.109 0.000 1.028 169 H CA 1.387 57.221 56.048 -0.356 0.000 1.199 169 H CB -0.249 29.023 29.762 -0.816 0.000 1.352 169 H HN 0.303 nan 8.280 nan 0.000 0.605 170 T N 2.033 116.578 114.554 -0.016 0.000 3.331 170 T HA 0.155 4.504 4.350 -0.003 0.000 0.381 170 T C -1.707 172.969 174.700 -0.039 0.000 1.656 170 T CA -1.306 60.804 62.100 0.017 0.000 1.453 170 T CB 1.570 70.491 68.868 0.089 0.000 1.066 170 T HN 0.076 nan 8.240 nan 0.000 0.655 171 P HA -0.176 nan 4.420 nan 0.000 0.219 171 P C 0.896 178.167 177.300 -0.048 0.000 1.161 171 P CA 1.391 64.454 63.100 -0.063 0.000 0.909 171 P CB 0.156 31.825 31.700 -0.052 0.000 0.793 172 K N -0.977 119.398 120.400 -0.040 0.000 2.551 172 K HA 0.181 4.500 4.320 -0.003 0.000 0.204 172 K C 1.903 178.499 176.600 -0.008 0.000 1.033 172 K CA 0.259 56.529 56.287 -0.027 0.000 1.187 172 K CB -0.465 32.016 32.500 -0.031 0.000 0.900 172 K HN 0.149 nan 8.250 nan 0.000 0.499 173 G N 1.524 110.323 108.800 -0.000 0.000 2.418 173 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.217 173 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.217 173 G C 1.447 176.359 174.900 0.020 0.000 1.158 173 G CA 0.443 45.566 45.100 0.038 0.000 0.771 173 G HN 0.124 nan 8.290 nan 0.000 0.545 174 M N 0.222 119.821 119.600 -0.002 0.000 2.149 174 M HA -0.086 4.393 4.480 -0.003 0.000 0.261 174 M C 2.445 178.745 176.300 0.000 0.000 1.064 174 M CA 1.244 56.543 55.300 -0.002 0.000 1.102 174 M CB -0.956 31.637 32.600 -0.010 0.000 1.369 174 M HN 0.321 nan 8.290 nan 0.000 0.408 175 Q N 0.677 120.474 119.800 -0.004 0.000 2.119 175 Q HA 0.007 4.345 4.340 -0.003 0.000 0.201 175 Q C 1.832 177.820 176.000 -0.019 0.000 0.972 175 Q CA 1.397 57.196 55.803 -0.007 0.000 0.847 175 Q CB -0.337 28.398 28.738 -0.005 0.000 0.903 175 Q HN 0.559 nan 8.270 nan 0.000 0.433 176 I N -0.393 120.162 120.570 -0.025 0.000 2.142 176 I HA -0.290 3.878 4.170 -0.003 0.000 0.240 176 I C 1.995 178.082 176.117 -0.050 0.000 1.078 176 I CA 1.008 62.261 61.300 -0.080 0.000 1.343 176 I CB -0.259 37.711 38.000 -0.051 0.000 1.046 176 I HN 0.210 nan 8.210 nan 0.000 0.405 177 L N 0.331 121.554 121.223 -0.000 0.000 2.079 177 L HA -0.235 4.104 4.340 -0.003 0.000 0.210 177 L C 2.583 179.498 176.870 0.075 0.000 1.081 177 L CA 1.257 56.129 54.840 0.054 0.000 0.752 177 L CB -0.567 41.520 42.059 0.046 0.000 0.896 177 L HN 0.256 nan 8.230 nan 0.000 0.433 178 E N 0.656 120.872 120.200 0.026 0.000 2.077 178 E HA -0.214 4.134 4.350 -0.003 0.000 0.193 178 E C 1.909 178.505 176.600 -0.007 0.000 0.989 178 E CA 1.524 57.931 56.400 0.012 0.000 0.800 178 E CB -0.120 29.581 29.700 0.003 0.000 0.746 178 E HN 0.335 nan 8.360 nan 0.000 0.452 179 N N -0.159 118.527 118.700 -0.024 0.000 2.120 179 N HA -0.161 4.577 4.740 -0.003 0.000 0.188 179 N C 1.600 177.073 175.510 -0.062 0.000 1.024 179 N CA 1.275 54.291 53.050 -0.056 0.000 0.852 179 N CB -0.689 37.738 38.487 -0.099 0.000 1.003 179 N HN 0.248 nan 8.380 nan 0.000 0.424 180 F N 1.925 121.757 119.950 -0.197 0.000 2.095 180 F HA -0.075 4.450 4.527 -0.003 0.000 0.298 180 F C 2.047 177.788 175.800 -0.097 0.000 1.104 180 F CA 1.120 58.998 58.000 -0.203 0.000 1.232 180 F CB -0.476 38.414 39.000 -0.183 0.000 0.987 180 F HN -0.047 nan 8.300 nan 0.000 0.475 181 L N -0.179 120.930 121.223 -0.190 0.000 2.046 181 L HA -0.209 4.129 4.340 -0.003 0.000 0.208 181 L C 2.422 179.162 176.870 -0.217 0.000 1.077 181 L CA 1.769 56.458 54.840 -0.252 0.000 0.747 181 L CB -0.877 41.140 42.059 -0.071 0.000 0.896 181 L HN 0.192 nan 8.230 nan 0.000 0.432 182 E N 0.202 120.320 120.200 -0.137 0.000 2.077 182 E HA -0.196 4.152 4.350 -0.003 0.000 0.193 182 E C 2.354 178.884 176.600 -0.118 0.000 0.989 182 E CA 1.021 57.363 56.400 -0.097 0.000 0.800 182 E CB -0.059 29.606 29.700 -0.058 0.000 0.746 182 E HN 0.432 nan 8.360 nan 0.000 0.452 183 L N 0.349 121.480 121.223 -0.153 0.000 1.994 183 L HA -0.169 4.170 4.340 -0.003 0.000 0.208 183 L C 2.521 179.301 176.870 -0.151 0.000 1.071 183 L CA 1.174 55.944 54.840 -0.118 0.000 0.745 183 L CB -0.594 41.408 42.059 -0.095 0.000 0.892 183 L HN 0.128 nan 8.230 nan 0.000 0.431 184 A N -0.100 122.527 122.820 -0.321 0.000 2.216 184 A HA 0.133 4.452 4.320 -0.003 0.000 0.214 184 A C 1.767 179.242 177.584 -0.182 0.000 1.160 184 A CA 0.857 52.710 52.037 -0.308 0.000 0.725 184 A CB -0.882 17.751 19.000 -0.611 0.000 0.784 184 A HN 0.638 nan 8.150 nan 0.000 0.472 185 G N -1.035 107.676 108.800 -0.147 0.000 2.225 185 G HA2 -0.206 3.753 3.960 -0.003 0.000 0.267 185 G HA3 -0.206 3.753 3.960 -0.003 0.000 0.267 185 G C 0.190 175.046 174.900 -0.073 0.000 1.024 185 G CA 0.240 45.289 45.100 -0.085 0.000 0.784 185 G HN 0.783 nan 8.290 nan 0.000 0.507 186 V N 0.303 120.156 119.914 -0.102 0.000 2.599 186 V HA 0.158 4.277 4.120 -0.003 0.000 0.300 186 V C 1.120 177.206 176.094 -0.013 0.000 1.034 186 V CA 0.433 62.698 62.300 -0.058 0.000 1.115 186 V CB 0.930 32.710 31.823 -0.073 0.000 0.934 186 V HN 0.419 nan 8.190 nan 0.000 0.485 187 K N 4.899 125.310 120.400 0.018 0.000 2.249 187 K HA 0.354 4.673 4.320 -0.003 0.000 0.280 187 K C -0.013 176.633 176.600 0.076 0.000 1.033 187 K CA -0.751 55.561 56.287 0.042 0.000 0.946 187 K CB 0.615 33.143 32.500 0.047 0.000 1.005 187 K HN 0.379 nan 8.250 nan 0.000 0.469 188 R N 3.285 123.834 120.500 0.081 0.000 3.268 188 R HA -0.020 4.319 4.340 -0.003 0.000 0.217 188 R C 0.133 176.532 176.300 0.165 0.000 1.568 188 R CA -0.011 56.158 56.100 0.116 0.000 1.322 188 R CB -0.757 29.593 30.300 0.083 0.000 1.280 188 R HN 0.747 nan 8.270 nan 0.000 0.667 189 D N -0.903 119.627 120.400 0.216 0.000 2.340 189 D HA -0.131 4.508 4.640 -0.003 0.000 0.220 189 D C -0.104 176.436 176.300 0.399 0.000 1.039 189 D CA -0.141 54.026 54.000 0.277 0.000 0.866 189 D CB 0.216 41.155 40.800 0.232 0.000 0.913 189 D HN 0.450 nan 8.370 nan 0.000 0.523 190 W N 3.334 124.694 121.300 0.100 0.000 1.928 190 W HA 0.242 4.901 4.660 -0.002 0.000 0.341 190 W C -0.775 175.743 176.519 -0.002 0.000 0.789 190 W CA -0.530 56.861 57.345 0.077 0.000 1.680 190 W CB 0.579 30.124 29.460 0.142 0.000 1.882 190 W HN -0.181 nan 8.180 nan 0.000 0.315 191 T N 0.601 114.987 114.554 -0.279 0.000 2.856 191 T HA 0.339 4.687 4.350 -0.003 0.000 0.283 191 T C -1.251 173.108 174.700 -0.568 0.000 1.008 191 T CA -1.891 59.947 62.100 -0.438 0.000 0.997 191 T CB 2.281 70.828 68.868 -0.534 0.000 0.992 191 T HN 0.074 nan 8.240 nan 0.000 0.454 192 P HA -0.210 nan 4.420 nan 0.000 0.218 192 P C 1.395 178.511 177.300 -0.306 0.000 1.148 192 P CA 1.310 64.159 63.100 -0.417 0.000 0.822 192 P CB 0.227 31.747 31.700 -0.299 0.000 0.784 193 E N 0.691 120.721 120.200 -0.284 0.000 2.110 193 E HA -0.233 4.115 4.350 -0.003 0.000 0.193 193 E C 1.865 178.431 176.600 -0.057 0.000 0.988 193 E CA 1.339 57.642 56.400 -0.161 0.000 0.804 193 E CB -1.538 28.082 29.700 -0.133 0.000 0.745 193 E HN 0.474 nan 8.360 nan 0.000 0.458 194 H N 0.779 119.756 119.070 -0.156 0.000 2.299 194 H HA -0.046 4.508 4.556 -0.003 0.000 0.302 194 H C 2.516 177.743 175.328 -0.168 0.000 1.078 194 H CA 1.269 57.235 56.048 -0.136 0.000 1.323 194 H CB 0.135 29.826 29.762 -0.119 0.000 1.381 194 H HN -0.024 nan 8.280 nan 0.000 0.498 195 V N 1.287 121.106 119.914 -0.159 0.000 2.252 195 V HA -0.290 3.829 4.120 -0.003 0.000 0.249 195 V C 2.528 178.550 176.094 -0.120 0.000 1.056 195 V CA 1.834 63.993 62.300 -0.236 0.000 1.022 195 V CB -0.705 30.802 31.823 -0.526 0.000 0.641 195 V HN 0.245 nan 8.190 nan 0.000 0.445 196 L N 0.388 121.539 121.223 -0.121 0.000 1.990 196 L HA -0.236 4.102 4.340 -0.003 0.000 0.213 196 L C 2.521 179.372 176.870 -0.032 0.000 1.072 196 L CA 2.608 57.411 54.840 -0.062 0.000 0.755 196 L CB -0.893 41.124 42.059 -0.070 0.000 0.889 196 L HN 0.519 nan 8.230 nan 0.000 0.432 197 E N -0.627 119.556 120.200 -0.028 0.000 2.070 197 E HA -0.340 4.008 4.350 -0.003 0.000 0.197 197 E C 2.149 178.736 176.600 -0.021 0.000 1.004 197 E CA 1.816 58.206 56.400 -0.017 0.000 0.805 197 E CB -0.272 29.424 29.700 -0.006 0.000 0.744 197 E HN 0.715 nan 8.360 nan 0.000 0.451 198 E N 0.217 120.402 120.200 -0.025 0.000 2.038 198 E HA -0.216 4.133 4.350 -0.003 0.000 0.195 198 E C 2.363 178.950 176.600 -0.021 0.000 1.000 198 E CA 1.296 57.680 56.400 -0.026 0.000 0.803 198 E CB -0.120 29.561 29.700 -0.031 0.000 0.750 198 E HN 0.339 nan 8.360 nan 0.000 0.448 199 L N 0.522 121.739 121.223 -0.010 0.000 2.046 199 L HA -0.212 4.126 4.340 -0.003 0.000 0.208 199 L C 2.628 179.487 176.870 -0.018 0.000 1.077 199 L CA 0.819 55.661 54.840 0.002 0.000 0.747 199 L CB -0.396 41.699 42.059 0.059 0.000 0.896 199 L HN 0.283 nan 8.230 nan 0.000 0.432 200 L N -0.583 120.631 121.223 -0.015 0.000 1.994 200 L HA -0.235 4.104 4.340 -0.003 0.000 0.208 200 L C 2.906 179.758 176.870 -0.030 0.000 1.071 200 L CA 1.274 56.100 54.840 -0.022 0.000 0.745 200 L CB -0.645 41.405 42.059 -0.016 0.000 0.892 200 L HN 0.292 nan 8.230 nan 0.000 0.431 201 R N 0.712 121.196 120.500 -0.026 0.000 2.083 201 R HA -0.218 4.121 4.340 -0.003 0.000 0.237 201 R C 2.028 178.306 176.300 -0.036 0.000 1.137 201 R CA 2.043 58.127 56.100 -0.027 0.000 0.951 201 R CB -0.278 30.007 30.300 -0.025 0.000 0.851 201 R HN 0.455 nan 8.270 nan 0.000 0.434 202 E N -0.050 120.125 120.200 -0.041 0.000 2.031 202 E HA -0.175 4.174 4.350 -0.003 0.000 0.193 202 E C 1.997 178.546 176.600 -0.085 0.000 0.994 202 E CA 1.498 57.866 56.400 -0.054 0.000 0.800 202 E CB -0.194 29.476 29.700 -0.050 0.000 0.752 202 E HN 0.196 nan 8.360 nan 0.000 0.447 203 V N 1.233 121.089 119.914 -0.098 0.000 2.407 203 V HA -0.253 3.866 4.120 -0.003 0.000 0.248 203 V C 2.357 178.377 176.094 -0.123 0.000 1.055 203 V CA 1.872 64.087 62.300 -0.142 0.000 1.049 203 V CB -0.286 31.452 31.823 -0.140 0.000 0.662 203 V HN 0.164 nan 8.190 nan 0.000 0.455 204 R N -0.426 120.030 120.500 -0.074 0.000 2.092 204 R HA -0.138 4.201 4.340 -0.003 0.000 0.231 204 R C 2.210 178.486 176.300 -0.041 0.000 1.119 204 R CA 2.006 58.079 56.100 -0.045 0.000 0.970 204 R CB -0.150 30.135 30.300 -0.025 0.000 0.864 204 R HN 0.657 nan 8.270 nan 0.000 0.440 205 E N -0.759 119.413 120.200 -0.046 0.000 2.285 205 E HA -0.100 4.249 4.350 -0.003 0.000 0.194 205 E C 1.993 178.570 176.600 -0.039 0.000 0.997 205 E CA 0.550 56.933 56.400 -0.029 0.000 0.845 205 E CB 0.258 29.945 29.700 -0.022 0.000 0.782 205 E HN 0.302 nan 8.360 nan 0.000 0.491 206 R N 0.368 120.805 120.500 -0.105 0.000 2.090 206 R HA 0.094 4.433 4.340 -0.003 0.000 0.219 206 R C 2.269 178.408 176.300 -0.268 0.000 1.100 206 R CA 0.980 56.974 56.100 -0.178 0.000 0.991 206 R CB -0.056 30.066 30.300 -0.296 0.000 0.893 206 R HN 0.022 nan 8.270 nan 0.000 0.443 207 A N 0.767 123.411 122.820 -0.294 0.000 1.930 207 A HA 0.185 4.503 4.320 -0.003 0.000 0.215 207 A C 1.512 179.169 177.584 0.121 0.000 1.176 207 A CA 1.243 53.185 52.037 -0.158 0.000 0.632 207 A CB -0.815 18.109 19.000 -0.126 0.000 0.819 207 A HN 0.444 nan 8.150 nan 0.000 0.445 208 G N -0.333 108.500 108.800 0.055 0.000 2.622 208 G HA2 -0.377 3.581 3.960 -0.003 0.000 0.307 208 G HA3 -0.377 3.581 3.960 -0.003 0.000 0.307 208 G C 0.672 175.624 174.900 0.086 0.000 1.226 208 G CA 0.806 45.952 45.100 0.077 0.000 0.997 208 G HN 0.505 nan 8.290 nan 0.000 0.551 209 K N 1.211 121.668 120.400 0.096 0.000 2.373 209 K HA 0.192 4.510 4.320 -0.003 0.000 0.202 209 K C -0.022 176.642 176.600 0.108 0.000 1.025 209 K CA -0.113 56.224 56.287 0.084 0.000 1.115 209 K CB 0.340 32.874 32.500 0.057 0.000 0.858 209 K HN 0.434 nan 8.250 nan 0.000 0.525 210 D N 1.505 122.004 120.400 0.166 0.000 2.360 210 D HA 0.043 4.681 4.640 -0.003 0.000 0.242 210 D C -0.072 176.363 176.300 0.224 0.000 1.184 210 D CA 0.146 54.258 54.000 0.187 0.000 0.930 210 D CB 0.893 41.847 40.800 0.257 0.000 1.161 210 D HN -0.057 nan 8.370 nan 0.000 0.447 211 R N 0.429 121.057 120.500 0.213 0.000 2.297 211 R HA 0.376 4.714 4.340 -0.003 0.000 0.308 211 R C -1.081 175.450 176.300 0.385 0.000 1.029 211 R CA -0.529 55.740 56.100 0.281 0.000 0.929 211 R CB 0.742 31.192 30.300 0.250 0.000 1.046 211 R HN 0.121 nan 8.270 nan 0.000 0.461 212 V N 6.264 126.366 119.914 0.313 0.000 2.417 212 V HA 0.305 4.423 4.120 -0.003 0.000 0.291 212 V C -0.540 175.551 176.094 -0.005 0.000 1.024 212 V CA -0.856 61.564 62.300 0.200 0.000 0.861 212 V CB 1.396 33.303 31.823 0.141 0.000 0.985 212 V HN 0.589 nan 8.190 nan 0.000 0.436 213 L N 7.598 128.656 121.223 -0.274 0.000 2.309 213 L HA 0.829 5.168 4.340 -0.003 0.000 0.282 213 L C -0.951 175.788 176.870 -0.219 0.000 1.036 213 L CA -0.195 54.304 54.840 -0.569 0.000 0.806 213 L CB 1.487 42.833 42.059 -1.189 0.000 1.220 213 L HN 0.604 nan 8.230 nan 0.000 0.429 214 L N 3.338 124.539 121.223 -0.037 0.000 2.545 214 L HA 0.851 5.189 4.340 -0.003 0.000 0.258 214 L C -0.952 176.004 176.870 0.144 0.000 0.942 214 L CA -1.301 53.581 54.840 0.071 0.000 0.855 214 L CB 0.657 42.693 42.059 -0.038 0.000 1.374 214 L HN 0.719 nan 8.230 nan 0.000 0.411 215 A N 2.589 125.406 122.820 -0.005 0.000 2.328 215 A HA 0.737 5.055 4.320 -0.003 0.000 0.284 215 A C 0.112 177.622 177.584 -0.123 0.000 1.160 215 A CA -0.085 51.871 52.037 -0.134 0.000 0.818 215 A CB 0.709 19.436 19.000 -0.456 0.000 1.087 215 A HN 1.579 nan 8.150 nan 0.000 0.504 216 V N 1.632 121.468 119.914 -0.130 0.000 2.459 216 V HA 0.706 4.825 4.120 -0.003 0.000 0.295 216 V C 0.554 176.331 176.094 -0.529 0.000 1.029 216 V CA 0.287 62.430 62.300 -0.261 0.000 0.874 216 V CB 1.110 32.805 31.823 -0.213 0.000 0.985 216 V HN 1.137 nan 8.190 nan 0.000 0.438 217 S N 1.639 117.038 115.700 -0.503 0.000 2.526 217 S HA 0.525 4.994 4.470 -0.003 0.000 0.220 217 S C 1.453 175.723 174.600 -0.550 0.000 1.017 217 S CA 0.653 58.526 58.200 -0.545 0.000 0.930 217 S CB 0.759 63.790 63.200 -0.281 0.000 0.856 217 S HN 2.410 nan 8.310 nan 0.000 0.497 218 G N 0.771 109.300 108.800 -0.452 0.000 2.253 218 G HA2 -0.048 3.910 3.960 -0.003 0.000 0.209 218 G HA3 -0.048 3.910 3.960 -0.003 0.000 0.209 218 G C 0.461 175.306 174.900 -0.092 0.000 0.997 218 G CA -0.297 44.672 45.100 -0.218 0.000 0.640 218 G HN 1.053 nan 8.290 nan 0.000 0.496 219 G N -0.091 108.661 108.800 -0.081 0.000 2.441 219 G HA2 0.518 4.476 3.960 -0.003 0.000 0.243 219 G HA3 0.518 4.476 3.960 -0.003 0.000 0.243 219 G C 1.296 176.184 174.900 -0.019 0.000 1.281 219 G CA 0.644 45.735 45.100 -0.015 0.000 0.854 219 G HN 1.064 nan 8.290 nan 0.000 0.560 220 V N 1.597 121.513 119.914 0.002 0.000 2.380 220 V HA -0.206 3.912 4.120 -0.003 0.000 0.251 220 V C 2.272 178.366 176.094 -0.000 0.000 1.063 220 V CA 3.020 65.317 62.300 -0.004 0.000 1.055 220 V CB -0.455 31.366 31.823 -0.004 0.000 0.657 220 V HN 0.890 nan 8.190 nan 0.000 0.455 221 D N 0.097 120.506 120.400 0.016 0.000 2.078 221 D HA -0.172 4.466 4.640 -0.003 0.000 0.193 221 D C 2.376 178.749 176.300 0.123 0.000 0.990 221 D CA 2.071 56.109 54.000 0.063 0.000 0.827 221 D CB -0.291 40.553 40.800 0.073 0.000 0.975 221 D HN 0.651 nan 8.370 nan 0.000 0.451 222 S N -1.029 114.694 115.700 0.038 0.000 2.402 222 S HA -0.090 4.379 4.470 -0.003 0.000 0.229 222 S C 2.168 176.761 174.600 -0.011 0.000 1.021 222 S CA 1.228 59.425 58.200 -0.004 0.000 0.974 222 S CB -0.398 62.748 63.200 -0.090 0.000 0.800 222 S HN 0.117 nan 8.310 nan 0.000 0.484 223 S N 1.522 117.212 115.700 -0.017 0.000 2.383 223 S HA -0.040 4.428 4.470 -0.003 0.000 0.227 223 S C 1.986 176.596 174.600 0.017 0.000 1.026 223 S CA 1.570 59.761 58.200 -0.016 0.000 0.981 223 S CB -0.723 62.465 63.200 -0.020 0.000 0.818 223 S HN 0.742 nan 8.310 nan 0.000 0.472 224 T N 2.353 116.940 114.554 0.056 0.000 2.904 224 T HA 0.055 4.404 4.350 -0.003 0.000 0.267 224 T C 1.694 176.524 174.700 0.217 0.000 1.059 224 T CA 0.558 62.714 62.100 0.093 0.000 1.137 224 T CB -0.270 68.608 68.868 0.018 0.000 0.879 224 T HN 0.155 nan 8.240 nan 0.000 0.467 225 L N 1.735 123.109 121.223 0.251 0.000 2.046 225 L HA 0.106 4.445 4.340 -0.003 0.000 0.208 225 L C 2.588 179.420 176.870 -0.063 0.000 1.077 225 L CA 1.738 56.618 54.840 0.066 0.000 0.747 225 L CB -1.125 40.893 42.059 -0.069 0.000 0.896 225 L HN 0.215 nan 8.230 nan 0.000 0.432 226 A N -0.503 122.277 122.820 -0.067 0.000 1.877 226 A HA -0.180 4.139 4.320 -0.003 0.000 0.216 226 A C 2.264 179.755 177.584 -0.155 0.000 1.186 226 A CA 2.011 53.957 52.037 -0.152 0.000 0.620 226 A CB -0.935 18.015 19.000 -0.083 0.000 0.822 226 A HN 0.489 nan 8.150 nan 0.000 0.443 227 L N -1.092 120.098 121.223 -0.055 0.000 2.083 227 L HA -0.180 4.158 4.340 -0.003 0.000 0.209 227 L C 2.577 179.426 176.870 -0.036 0.000 1.083 227 L CA 1.148 55.968 54.840 -0.033 0.000 0.752 227 L CB -0.578 41.479 42.059 -0.002 0.000 0.899 227 L HN 0.472 nan 8.230 nan 0.000 0.433 228 L N -0.034 121.181 121.223 -0.013 0.000 1.994 228 L HA -0.211 4.127 4.340 -0.003 0.000 0.208 228 L C 2.382 179.211 176.870 -0.069 0.000 1.071 228 L CA 1.738 56.574 54.840 -0.008 0.000 0.745 228 L CB -0.407 41.678 42.059 0.044 0.000 0.892 228 L HN 0.072 nan 8.230 nan 0.000 0.431 229 L N -0.586 120.550 121.223 -0.145 0.000 2.012 229 L HA -0.240 4.099 4.340 -0.003 0.000 0.210 229 L C 2.695 179.489 176.870 -0.127 0.000 1.073 229 L CA 1.377 56.107 54.840 -0.183 0.000 0.748 229 L CB -1.049 40.810 42.059 -0.334 0.000 0.891 229 L HN 0.418 nan 8.230 nan 0.000 0.431 230 A N 0.117 122.834 122.820 -0.173 0.000 1.902 230 A HA -0.259 4.059 4.320 -0.003 0.000 0.217 230 A C 2.305 179.912 177.584 0.039 0.000 1.181 230 A CA 2.053 54.107 52.037 0.030 0.000 0.623 230 A CB -0.432 18.596 19.000 0.047 0.000 0.818 230 A HN 0.245 nan 8.150 nan 0.000 0.443 231 K N 0.210 120.611 120.400 0.002 0.000 2.211 231 K HA 0.074 4.392 4.320 -0.003 0.000 0.203 231 K C 1.640 178.244 176.600 0.007 0.000 1.050 231 K CA 1.394 57.685 56.287 0.007 0.000 0.945 231 K CB -0.433 32.066 32.500 -0.002 0.000 0.732 231 K HN 0.338 nan 8.250 nan 0.000 0.451 232 A N -0.610 122.210 122.820 0.000 0.000 2.208 232 A HA 0.273 4.592 4.320 -0.003 0.000 0.209 232 A C 1.462 179.057 177.584 0.019 0.000 1.161 232 A CA 0.748 52.785 52.037 -0.000 0.000 0.782 232 A CB -0.568 18.419 19.000 -0.020 0.000 0.816 232 A HN 0.495 nan 8.150 nan 0.000 0.477 233 G N -1.289 107.536 108.800 0.042 0.000 2.148 233 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.254 233 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.254 233 G C 0.239 175.186 174.900 0.078 0.000 0.981 233 G CA 0.199 45.334 45.100 0.058 0.000 0.670 233 G HN 0.751 nan 8.290 nan 0.000 0.528 234 V N 0.682 120.653 119.914 0.096 0.000 2.715 234 V HA 0.321 4.440 4.120 -0.003 0.000 0.299 234 V C 0.825 177.039 176.094 0.201 0.000 1.054 234 V CA 0.286 62.657 62.300 0.117 0.000 1.077 234 V CB 1.509 33.378 31.823 0.075 0.000 0.972 234 V HN 0.424 nan 8.190 nan 0.000 0.484 235 D N 4.282 124.768 120.400 0.144 0.000 2.338 235 D HA 0.239 4.878 4.640 -0.003 0.000 0.255 235 D C -0.062 176.336 176.300 0.164 0.000 1.237 235 D CA 0.092 54.155 54.000 0.104 0.000 0.883 235 D CB 0.124 40.977 40.800 0.089 0.000 1.087 235 D HN 0.788 nan 8.370 nan 0.000 0.485 236 H N 2.102 121.221 119.070 0.083 0.000 2.949 236 H HA 0.598 5.153 4.556 -0.003 0.000 0.356 236 H C -1.788 173.583 175.328 0.071 0.000 1.212 236 H CA -1.321 54.769 56.048 0.069 0.000 1.136 236 H CB 0.991 30.765 29.762 0.020 0.000 1.869 236 H HN 0.293 nan 8.280 nan 0.000 0.556 237 L N 1.719 123.010 121.223 0.113 0.000 2.471 237 L HA 0.623 4.962 4.340 -0.003 0.000 0.263 237 L C -0.964 175.957 176.870 0.085 0.000 0.985 237 L CA -0.294 54.579 54.840 0.055 0.000 0.868 237 L CB 1.048 43.117 42.059 0.018 0.000 1.203 237 L HN 0.882 nan 8.230 nan 0.000 0.429 238 A N 4.901 127.842 122.820 0.201 0.000 2.309 238 A HA 0.678 4.996 4.320 -0.003 0.000 0.290 238 A C -0.660 177.021 177.584 0.161 0.000 1.206 238 A CA -0.399 51.735 52.037 0.161 0.000 0.850 238 A CB 0.546 19.643 19.000 0.163 0.000 1.118 238 A HN 0.517 nan 8.150 nan 0.000 0.523 239 V N 3.716 123.750 119.914 0.200 0.000 2.347 239 V HA 0.303 4.421 4.120 -0.003 0.000 0.280 239 V C -0.732 175.526 176.094 0.273 0.000 1.021 239 V CA -0.345 62.112 62.300 0.261 0.000 0.847 239 V CB 0.873 32.931 31.823 0.391 0.000 0.990 239 V HN 0.744 nan 8.190 nan 0.000 0.444 240 F N 5.989 126.001 119.950 0.104 0.000 2.334 240 F HA 0.543 5.068 4.527 -0.003 0.000 0.367 240 F C 0.001 175.841 175.800 0.066 0.000 1.115 240 F CA -1.217 56.823 58.000 0.066 0.000 1.116 240 F CB 1.378 40.400 39.000 0.036 0.000 1.230 240 F HN 0.252 nan 8.300 nan 0.000 0.484 241 V N 6.011 126.237 119.914 0.519 0.000 2.339 241 V HA 0.079 4.197 4.120 -0.003 0.000 0.261 241 V C 0.024 176.242 176.094 0.207 0.000 1.058 241 V CA -0.657 61.838 62.300 0.325 0.000 0.897 241 V CB 0.672 32.682 31.823 0.312 0.000 1.052 241 V HN 0.527 nan 8.190 nan 0.000 0.480 242 D N 4.230 124.690 120.400 0.101 0.000 2.416 242 D HA 0.023 4.662 4.640 -0.003 0.000 0.240 242 D C 1.419 177.748 176.300 0.049 0.000 1.250 242 D CA -0.129 53.867 54.000 -0.007 0.000 0.967 242 D CB 0.261 40.990 40.800 -0.118 0.000 1.059 242 D HN 0.817 nan 8.370 nan 0.000 0.512 243 H N 1.628 120.617 119.070 -0.135 0.000 2.543 243 H HA 0.235 4.789 4.556 -0.002 0.000 0.269 243 H C 1.303 176.515 175.328 -0.195 0.000 1.005 243 H CA -0.021 55.740 56.048 -0.477 0.000 1.146 243 H CB 0.197 29.183 29.762 -1.293 0.000 1.353 243 H HN 0.447 nan 8.280 nan 0.000 0.595 244 G N 1.620 110.536 108.800 0.193 0.000 2.168 244 G HA2 -0.301 3.658 3.960 -0.003 0.000 0.257 244 G HA3 -0.301 3.658 3.960 -0.003 0.000 0.257 244 G C 0.506 175.428 174.900 0.037 0.000 0.997 244 G CA 0.594 45.755 45.100 0.102 0.000 0.708 244 G HN 0.525 nan 8.290 nan 0.000 0.520 245 L N -0.320 120.885 121.223 -0.031 0.000 3.066 245 L HA 0.451 4.789 4.340 -0.003 0.000 0.265 245 L C 1.121 178.075 176.870 0.140 0.000 1.232 245 L CA -0.372 54.375 54.840 -0.156 0.000 1.031 245 L CB 0.067 41.768 42.059 -0.595 0.000 1.379 245 L HN 0.129 nan 8.230 nan 0.000 0.563 246 L N -0.286 121.078 121.223 0.235 0.000 2.448 246 L HA 0.432 4.771 4.340 -0.003 0.000 0.258 246 L C 0.702 177.573 176.870 0.002 0.000 1.104 246 L CA -0.785 54.165 54.840 0.184 0.000 0.800 246 L CB 0.659 42.809 42.059 0.153 0.000 1.241 246 L HN 0.149 nan 8.230 nan 0.000 0.472 247 R N 0.085 120.444 120.500 -0.234 0.000 2.615 247 R HA 0.322 4.661 4.340 -0.003 0.000 0.270 247 R C -0.588 175.663 176.300 -0.082 0.000 1.081 247 R CA -0.697 55.300 56.100 -0.172 0.000 1.154 247 R CB 0.338 30.458 30.300 -0.300 0.000 1.063 247 R HN 0.392 nan 8.270 nan 0.000 0.519 248 L N 1.893 123.090 121.223 -0.043 0.000 2.559 248 L HA -0.086 4.252 4.340 -0.003 0.000 0.274 248 L C 1.278 178.124 176.870 -0.039 0.000 1.205 248 L CA 1.217 56.041 54.840 -0.028 0.000 0.907 248 L CB 0.365 42.416 42.059 -0.013 0.000 1.153 248 L HN 1.065 nan 8.230 nan 0.000 0.490 249 G N 2.170 110.950 108.800 -0.034 0.000 2.184 249 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.264 249 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.264 249 G C 0.896 175.773 174.900 -0.039 0.000 0.975 249 G CA 0.663 45.742 45.100 -0.036 0.000 0.642 249 G HN 0.756 nan 8.290 nan 0.000 0.536 250 E N -0.089 120.086 120.200 -0.041 0.000 2.038 250 E HA -0.171 4.178 4.350 -0.003 0.000 0.195 250 E C 2.530 179.147 176.600 0.028 0.000 1.000 250 E CA 1.188 57.580 56.400 -0.015 0.000 0.803 250 E CB -0.191 29.489 29.700 -0.033 0.000 0.750 250 E HN 0.421 nan 8.360 nan 0.000 0.448 251 R N 0.909 121.385 120.500 -0.040 0.000 2.094 251 R HA -0.219 4.120 4.340 -0.003 0.000 0.239 251 R C 1.928 178.136 176.300 -0.154 0.000 1.137 251 R CA 2.120 58.074 56.100 -0.243 0.000 0.943 251 R CB -0.391 29.671 30.300 -0.397 0.000 0.850 251 R HN 0.327 nan 8.270 nan 0.000 0.433 252 E N 0.073 120.214 120.200 -0.098 0.000 2.118 252 E HA -0.203 4.145 4.350 -0.003 0.000 0.195 252 E C 2.010 178.597 176.600 -0.022 0.000 0.992 252 E CA 1.583 57.946 56.400 -0.061 0.000 0.804 252 E CB -0.052 29.619 29.700 -0.047 0.000 0.741 252 E HN 0.576 nan 8.360 nan 0.000 0.458 253 E N 0.333 120.528 120.200 -0.007 0.000 2.072 253 E HA -0.115 4.233 4.350 -0.003 0.000 0.190 253 E C 2.267 178.893 176.600 0.042 0.000 0.982 253 E CA 0.892 57.296 56.400 0.007 0.000 0.803 253 E CB 0.097 29.793 29.700 -0.007 0.000 0.755 253 E HN 0.055 nan 8.360 nan 0.000 0.453 254 V N 2.481 122.456 119.914 0.101 0.000 2.270 254 V HA -0.280 3.839 4.120 -0.003 0.000 0.245 254 V C 2.515 178.713 176.094 0.173 0.000 1.043 254 V CA 2.299 64.707 62.300 0.179 0.000 1.014 254 V CB -0.746 31.328 31.823 0.418 0.000 0.645 254 V HN 0.393 nan 8.190 nan 0.000 0.447 255 E N 1.132 121.425 120.200 0.156 0.000 2.077 255 E HA -0.149 4.199 4.350 -0.003 0.000 0.193 255 E C 2.279 178.917 176.600 0.064 0.000 0.989 255 E CA 1.607 58.074 56.400 0.112 0.000 0.800 255 E CB -0.818 28.895 29.700 0.021 0.000 0.746 255 E HN 0.472 nan 8.360 nan 0.000 0.452 256 G N 1.075 109.896 108.800 0.035 0.000 2.422 256 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.218 256 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.218 256 G C 1.734 176.651 174.900 0.028 0.000 1.146 256 G CA 1.094 46.207 45.100 0.022 0.000 0.769 256 G HN 0.460 nan 8.290 nan 0.000 0.547 257 A N 0.472 123.312 122.820 0.034 0.000 1.872 257 A HA 0.220 4.538 4.320 -0.003 0.000 0.214 257 A C 2.429 180.035 177.584 0.037 0.000 1.187 257 A CA 1.005 53.058 52.037 0.028 0.000 0.614 257 A CB -0.384 18.630 19.000 0.022 0.000 0.826 257 A HN 0.314 nan 8.150 nan 0.000 0.442 258 L N -1.022 120.234 121.223 0.055 0.000 2.017 258 L HA -0.192 4.146 4.340 -0.003 0.000 0.208 258 L C 2.885 179.794 176.870 0.064 0.000 1.073 258 L CA 1.585 56.461 54.840 0.061 0.000 0.745 258 L CB -0.537 41.572 42.059 0.084 0.000 0.894 258 L HN 0.355 nan 8.230 nan 0.000 0.432 259 R N -0.089 120.450 120.500 0.066 0.000 2.096 259 R HA -0.119 4.219 4.340 -0.003 0.000 0.235 259 R C 2.365 178.691 176.300 0.043 0.000 1.127 259 R CA 1.303 57.438 56.100 0.058 0.000 0.968 259 R CB -0.413 29.917 30.300 0.050 0.000 0.861 259 R HN 0.348 nan 8.270 nan 0.000 0.440 260 A N 0.306 123.147 122.820 0.034 0.000 2.067 260 A HA -0.083 4.236 4.320 -0.003 0.000 0.219 260 A C 1.615 179.213 177.584 0.024 0.000 1.158 260 A CA 1.068 53.119 52.037 0.024 0.000 0.661 260 A CB -0.005 19.005 19.000 0.016 0.000 0.801 260 A HN 0.112 nan 8.150 nan 0.000 0.452 261 L N -1.870 119.371 121.223 0.029 0.000 2.607 261 L HA 0.331 4.670 4.340 -0.003 0.000 0.228 261 L C 1.698 178.591 176.870 0.037 0.000 1.123 261 L CA 1.141 55.997 54.840 0.027 0.000 0.890 261 L CB 0.208 42.279 42.059 0.021 0.000 1.103 261 L HN 0.542 nan 8.230 nan 0.000 0.468 262 G N -1.660 107.170 108.800 0.051 0.000 2.253 262 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.209 262 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.209 262 G C 0.334 175.304 174.900 0.116 0.000 0.997 262 G CA -0.065 45.077 45.100 0.069 0.000 0.640 262 G HN 0.012 nan 8.290 nan 0.000 0.496 263 V N 1.625 121.616 119.914 0.129 0.000 2.788 263 V HA 0.129 4.247 4.120 -0.003 0.000 0.307 263 V C 1.074 177.301 176.094 0.221 0.000 1.069 263 V CA 0.604 63.042 62.300 0.231 0.000 1.173 263 V CB 1.314 33.226 31.823 0.148 0.000 0.925 263 V HN 0.485 nan 8.190 nan 0.000 0.492 264 N N 3.779 122.660 118.700 0.301 0.000 2.663 264 N HA 0.252 4.990 4.740 -0.003 0.000 0.250 264 N C -0.790 174.789 175.510 0.114 0.000 1.129 264 N CA -0.683 52.392 53.050 0.043 0.000 0.995 264 N CB 0.290 38.601 38.487 -0.294 0.000 1.324 264 N HN 0.507 nan 8.380 nan 0.000 0.512 265 L N 4.017 125.309 121.223 0.115 0.000 2.307 265 L HA 0.486 4.825 4.340 -0.003 0.000 0.282 265 L C -1.165 175.771 176.870 0.110 0.000 1.051 265 L CA -0.639 54.280 54.840 0.133 0.000 0.804 265 L CB 1.428 43.575 42.059 0.147 0.000 1.197 265 L HN 0.398 nan 8.230 nan 0.000 0.431 266 L N 6.405 127.706 121.223 0.131 0.000 2.345 266 L HA 0.512 4.850 4.340 -0.003 0.000 0.274 266 L C -1.099 175.855 176.870 0.140 0.000 0.999 266 L CA -0.337 54.571 54.840 0.113 0.000 0.849 266 L CB 1.540 43.662 42.059 0.104 0.000 1.220 266 L HN 0.451 nan 8.230 nan 0.000 0.422 267 V N 6.667 126.636 119.914 0.091 0.000 2.498 267 V HA 0.571 4.690 4.120 -0.003 0.000 0.279 267 V C -0.667 175.457 176.094 0.050 0.000 1.048 267 V CA -0.183 62.149 62.300 0.052 0.000 0.967 267 V CB 1.707 33.476 31.823 -0.090 0.000 0.988 267 V HN 0.547 nan 8.190 nan 0.000 0.473 268 V N 6.471 126.433 119.914 0.082 0.000 2.384 268 V HA 0.357 4.476 4.120 -0.003 0.000 0.287 268 V C -0.061 176.080 176.094 0.079 0.000 1.020 268 V CA -0.621 61.733 62.300 0.091 0.000 0.850 268 V CB 1.646 33.550 31.823 0.136 0.000 0.987 268 V HN 0.943 nan 8.190 nan 0.000 0.436 269 D N 4.804 125.243 120.400 0.065 0.000 2.453 269 D HA 0.330 4.969 4.640 -0.003 0.000 0.223 269 D C 0.501 176.876 176.300 0.126 0.000 1.183 269 D CA -0.049 53.993 54.000 0.069 0.000 0.933 269 D CB 1.379 42.204 40.800 0.043 0.000 1.038 269 D HN 0.644 nan 8.370 nan 0.000 0.513 270 A N 4.208 127.148 122.820 0.200 0.000 2.630 270 A HA 0.119 4.438 4.320 -0.003 0.000 0.290 270 A C 1.745 179.576 177.584 0.412 0.000 1.267 270 A CA -0.392 51.836 52.037 0.318 0.000 0.950 270 A CB 0.128 19.426 19.000 0.497 0.000 1.144 270 A HN 0.423 nan 8.150 nan 0.000 0.527 271 K N 0.441 120.992 120.400 0.252 0.000 2.020 271 K HA -0.178 4.140 4.320 -0.003 0.000 0.212 271 K C 1.372 178.110 176.600 0.230 0.000 1.050 271 K CA 1.637 58.059 56.287 0.224 0.000 0.929 271 K CB -0.049 32.527 32.500 0.126 0.000 0.714 271 K HN 0.403 nan 8.250 nan 0.000 0.443 272 E N 1.036 121.334 120.200 0.163 0.000 2.058 272 E HA -0.191 4.158 4.350 -0.003 0.000 0.194 272 E C 2.098 178.771 176.600 0.121 0.000 0.997 272 E CA 1.256 57.728 56.400 0.120 0.000 0.801 272 E CB -0.227 29.522 29.700 0.082 0.000 0.746 272 E HN 0.303 nan 8.360 nan 0.000 0.450 273 R N -0.121 120.453 120.500 0.123 0.000 2.122 273 R HA -0.174 4.164 4.340 -0.003 0.000 0.236 273 R C 2.509 178.797 176.300 -0.019 0.000 1.129 273 R CA 1.928 58.037 56.100 0.016 0.000 0.925 273 R CB -0.697 29.570 30.300 -0.054 0.000 0.850 273 R HN 0.149 nan 8.270 nan 0.000 0.431 274 F N 0.689 120.692 119.950 0.088 0.000 2.069 274 F HA -0.223 4.302 4.527 -0.002 0.000 0.298 274 F C 2.444 178.277 175.800 0.055 0.000 1.113 274 F CA 1.050 59.101 58.000 0.085 0.000 1.214 274 F CB -0.454 38.615 39.000 0.115 0.000 0.978 274 F HN -0.031 nan 8.300 nan 0.000 0.474 275 L N 0.499 121.866 121.223 0.240 0.000 1.971 275 L HA -0.284 4.055 4.340 -0.003 0.000 0.215 275 L C 2.422 179.346 176.870 0.090 0.000 1.072 275 L CA 1.976 56.898 54.840 0.136 0.000 0.758 275 L CB -1.344 40.781 42.059 0.109 0.000 0.889 275 L HN 0.198 nan 8.230 nan 0.000 0.433 276 K N -0.418 120.026 120.400 0.073 0.000 2.020 276 K HA -0.201 4.118 4.320 -0.003 0.000 0.212 276 K C 2.025 178.644 176.600 0.031 0.000 1.050 276 K CA 1.765 58.078 56.287 0.043 0.000 0.929 276 K CB -0.107 32.411 32.500 0.031 0.000 0.714 276 K HN 0.291 nan 8.250 nan 0.000 0.443 277 A N 0.728 123.557 122.820 0.016 0.000 2.024 277 A HA -0.129 4.189 4.320 -0.003 0.000 0.220 277 A C 1.950 179.551 177.584 0.028 0.000 1.164 277 A CA 1.326 53.362 52.037 -0.002 0.000 0.643 277 A CB -0.449 18.514 19.000 -0.061 0.000 0.806 277 A HN 0.363 nan 8.150 nan 0.000 0.451 278 L N -0.881 120.376 121.223 0.056 0.000 2.558 278 L HA 0.042 4.381 4.340 -0.003 0.000 0.225 278 L C 0.396 177.294 176.870 0.046 0.000 1.128 278 L CA -0.114 54.762 54.840 0.060 0.000 0.868 278 L CB -0.133 41.975 42.059 0.082 0.000 1.006 278 L HN 0.202 nan 8.230 nan 0.000 0.454 279 K N 0.579 121.004 120.400 0.041 0.000 2.543 279 K HA 0.001 4.319 4.320 -0.003 0.000 0.279 279 K C 1.334 177.953 176.600 0.032 0.000 1.001 279 K CA 0.821 57.129 56.287 0.035 0.000 1.088 279 K CB 0.041 32.560 32.500 0.030 0.000 0.863 279 K HN 0.269 nan 8.250 nan 0.000 0.488 280 G N 1.437 110.257 108.800 0.032 0.000 2.238 280 G HA2 -0.301 3.658 3.960 -0.003 0.000 0.270 280 G HA3 -0.301 3.658 3.960 -0.003 0.000 0.270 280 G C 0.157 175.075 174.900 0.030 0.000 0.977 280 G CA 0.481 45.598 45.100 0.030 0.000 0.639 280 G HN 0.554 nan 8.290 nan 0.000 0.544 281 V N 0.228 120.161 119.914 0.032 0.000 2.461 281 V HA 0.648 4.767 4.120 -0.003 0.000 0.275 281 V C 0.949 177.063 176.094 0.034 0.000 1.047 281 V CA 0.807 63.126 62.300 0.032 0.000 0.955 281 V CB 1.270 33.112 31.823 0.033 0.000 0.988 281 V HN 0.447 nan 8.190 nan 0.000 0.471 282 E N 2.804 123.023 120.200 0.032 0.000 2.364 282 E HA 0.114 4.462 4.350 -0.003 0.000 0.203 282 E C 0.193 176.813 176.600 0.033 0.000 0.888 282 E CA -0.088 56.333 56.400 0.035 0.000 0.989 282 E CB 0.180 29.901 29.700 0.035 0.000 0.985 282 E HN 0.829 nan 8.360 nan 0.000 0.499 283 D N 2.265 122.682 120.400 0.029 0.000 2.479 283 D HA -0.047 4.592 4.640 -0.003 0.000 0.257 283 D C -1.749 174.568 176.300 0.028 0.000 1.230 283 D CA -1.386 52.630 54.000 0.026 0.000 0.912 283 D CB 0.981 41.795 40.800 0.023 0.000 1.130 283 D HN -0.143 nan 8.370 nan 0.000 0.515 284 P HA -0.167 nan 4.420 nan 0.000 0.216 284 P C 1.129 178.444 177.300 0.025 0.000 1.153 284 P CA 0.993 64.111 63.100 0.029 0.000 0.858 284 P CB 0.283 32.002 31.700 0.032 0.000 0.789 285 E N -0.391 119.823 120.200 0.022 0.000 2.031 285 E HA -0.201 4.148 4.350 -0.003 0.000 0.193 285 E C 1.993 178.609 176.600 0.026 0.000 0.994 285 E CA 1.104 57.517 56.400 0.021 0.000 0.800 285 E CB -0.745 28.966 29.700 0.018 0.000 0.752 285 E HN 0.286 nan 8.360 nan 0.000 0.447 286 E N 1.099 121.316 120.200 0.027 0.000 2.085 286 E HA -0.161 4.187 4.350 -0.003 0.000 0.194 286 E C 2.028 178.651 176.600 0.038 0.000 0.994 286 E CA 0.890 57.309 56.400 0.031 0.000 0.801 286 E CB -0.126 29.591 29.700 0.028 0.000 0.743 286 E HN 0.238 nan 8.360 nan 0.000 0.453 287 K N 0.229 120.652 120.400 0.038 0.000 2.001 287 K HA -0.173 4.146 4.320 -0.003 0.000 0.214 287 K C 2.353 178.986 176.600 0.055 0.000 1.050 287 K CA 1.584 57.899 56.287 0.046 0.000 0.934 287 K CB -0.203 32.318 32.500 0.036 0.000 0.718 287 K HN 0.011 nan 8.250 nan 0.000 0.443 288 R N 1.047 121.572 120.500 0.042 0.000 2.083 288 R HA -0.130 4.208 4.340 -0.003 0.000 0.237 288 R C 2.329 178.666 176.300 0.061 0.000 1.137 288 R CA 1.639 57.765 56.100 0.043 0.000 0.951 288 R CB -0.155 30.160 30.300 0.024 0.000 0.851 288 R HN 0.173 nan 8.270 nan 0.000 0.434 289 K N 0.491 120.922 120.400 0.053 0.000 2.009 289 K HA -0.148 4.171 4.320 -0.003 0.000 0.210 289 K C 2.150 178.793 176.600 0.072 0.000 1.049 289 K CA 1.553 57.874 56.287 0.057 0.000 0.929 289 K CB -0.283 32.242 32.500 0.043 0.000 0.714 289 K HN 0.141 nan 8.250 nan 0.000 0.440 290 I N 1.223 121.832 120.570 0.066 0.000 2.118 290 I HA -0.323 3.846 4.170 -0.003 0.000 0.241 290 I C 2.355 178.534 176.117 0.104 0.000 1.070 290 I CA 1.478 62.817 61.300 0.065 0.000 1.327 290 I CB -0.361 37.672 38.000 0.055 0.000 1.034 290 I HN 0.159 nan 8.210 nan 0.000 0.405 291 I N 0.573 121.242 120.570 0.166 0.000 2.286 291 I HA -0.221 3.948 4.170 -0.003 0.000 0.248 291 I C 2.639 178.965 176.117 0.347 0.000 1.115 291 I CA 1.546 63.039 61.300 0.323 0.000 1.392 291 I CB -0.897 37.268 38.000 0.276 0.000 1.065 291 I HN 0.290 nan 8.210 nan 0.000 0.418 292 G N 0.863 109.792 108.800 0.216 0.000 2.418 292 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.217 292 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.217 292 G C 1.809 176.849 174.900 0.233 0.000 1.158 292 G CA 0.326 45.554 45.100 0.213 0.000 0.771 292 G HN 0.299 nan 8.290 nan 0.000 0.545 293 R N 0.171 120.761 120.500 0.150 0.000 2.073 293 R HA -0.023 4.315 4.340 -0.003 0.000 0.234 293 R C 2.424 178.772 176.300 0.080 0.000 1.134 293 R CA 1.175 57.337 56.100 0.104 0.000 0.952 293 R CB -0.281 30.050 30.300 0.052 0.000 0.850 293 R HN 0.227 nan 8.270 nan 0.000 0.433 294 E N 0.505 120.715 120.200 0.018 0.000 2.110 294 E HA -0.188 4.160 4.350 -0.003 0.000 0.193 294 E C 1.702 178.312 176.600 0.016 0.000 0.988 294 E CA 0.983 57.258 56.400 -0.209 0.000 0.804 294 E CB -0.290 28.927 29.700 -0.804 0.000 0.745 294 E HN 0.251 nan 8.360 nan 0.000 0.458 295 F N 1.319 121.417 119.950 0.247 0.000 2.102 295 F HA -0.197 4.328 4.527 -0.003 0.000 0.298 295 F C 2.227 178.177 175.800 0.249 0.000 1.105 295 F CA 1.000 59.226 58.000 0.377 0.000 1.239 295 F CB -0.270 38.910 39.000 0.299 0.000 0.991 295 F HN -0.205 nan 8.300 nan 0.000 0.474 296 V N 0.711 120.757 119.914 0.221 0.000 2.332 296 V HA -0.333 3.786 4.120 -0.003 0.000 0.248 296 V C 2.751 178.881 176.094 0.060 0.000 1.055 296 V CA 1.833 64.222 62.300 0.148 0.000 1.038 296 V CB -1.674 30.265 31.823 0.194 0.000 0.651 296 V HN 0.503 nan 8.190 nan 0.000 0.450 297 A N -0.177 122.663 122.820 0.034 0.000 1.933 297 A HA -0.059 4.259 4.320 -0.003 0.000 0.218 297 A C 2.388 179.968 177.584 -0.007 0.000 1.175 297 A CA 2.015 54.054 52.037 0.005 0.000 0.628 297 A CB -0.642 18.344 19.000 -0.025 0.000 0.814 297 A HN 0.568 nan 8.150 nan 0.000 0.444 298 A N -1.562 121.246 122.820 -0.020 0.000 1.929 298 A HA 0.107 4.425 4.320 -0.003 0.000 0.216 298 A C 1.993 179.578 177.584 0.002 0.000 1.176 298 A CA 1.379 53.422 52.037 0.009 0.000 0.628 298 A CB -0.604 18.452 19.000 0.092 0.000 0.816 298 A HN 0.519 nan 8.150 nan 0.000 0.444 299 F N 1.368 121.125 119.950 -0.321 0.000 2.113 299 F HA -0.097 4.428 4.527 -0.003 0.000 0.297 299 F C 2.623 178.372 175.800 -0.084 0.000 1.103 299 F CA 1.585 59.406 58.000 -0.298 0.000 1.248 299 F CB -0.564 38.114 39.000 -0.538 0.000 0.999 299 F HN 0.197 nan 8.300 nan 0.000 0.475 300 S N -0.231 115.464 115.700 -0.009 0.000 2.383 300 S HA -0.299 4.170 4.470 -0.003 0.000 0.229 300 S C 1.985 176.565 174.600 -0.033 0.000 1.030 300 S CA 1.444 59.632 58.200 -0.020 0.000 1.002 300 S CB -0.520 62.703 63.200 0.039 0.000 0.829 300 S HN 0.541 nan 8.310 nan 0.000 0.467 301 Q N 0.601 120.390 119.800 -0.019 0.000 2.096 301 Q HA -0.128 4.210 4.340 -0.003 0.000 0.204 301 Q C 2.013 178.011 176.000 -0.004 0.000 0.982 301 Q CA 1.581 57.381 55.803 -0.005 0.000 0.850 301 Q CB -0.137 28.605 28.738 0.006 0.000 0.901 301 Q HN 0.396 nan 8.270 nan 0.000 0.422 302 V N 0.633 120.528 119.914 -0.031 0.000 2.515 302 V HA -0.217 3.901 4.120 -0.003 0.000 0.250 302 V C 2.254 178.372 176.094 0.040 0.000 1.058 302 V CA 1.501 63.795 62.300 -0.011 0.000 1.064 302 V CB -0.912 30.887 31.823 -0.040 0.000 0.675 302 V HN 0.500 nan 8.190 nan 0.000 0.461 303 A N 0.457 123.259 122.820 -0.030 0.000 1.858 303 A HA -0.210 4.109 4.320 -0.003 0.000 0.216 303 A C 2.392 180.113 177.584 0.229 0.000 1.190 303 A CA 1.735 53.895 52.037 0.204 0.000 0.617 303 A CB -0.465 18.611 19.000 0.126 0.000 0.827 303 A HN 0.498 nan 8.150 nan 0.000 0.443 304 R N -0.643 119.908 120.500 0.084 0.000 2.092 304 R HA -0.120 4.219 4.340 -0.003 0.000 0.231 304 R C 2.144 178.449 176.300 0.008 0.000 1.119 304 R CA 1.356 57.473 56.100 0.027 0.000 0.970 304 R CB -0.306 29.995 30.300 0.002 0.000 0.864 304 R HN 0.771 nan 8.270 nan 0.000 0.440 305 E N 0.665 120.882 120.200 0.028 0.000 2.347 305 E HA -0.074 4.274 4.350 -0.003 0.000 0.196 305 E C 0.358 176.961 176.600 0.005 0.000 1.008 305 E CA 0.636 57.045 56.400 0.016 0.000 0.852 305 E CB 0.388 30.104 29.700 0.028 0.000 0.783 305 E HN 0.184 nan 8.360 nan 0.000 0.505 306 R N -2.481 118.028 120.500 0.016 0.000 3.003 306 R HA 0.508 4.847 4.340 -0.003 0.000 0.251 306 R C 0.409 176.429 176.300 -0.466 0.000 1.265 306 R CA -0.448 55.610 56.100 -0.070 0.000 1.026 306 R CB 1.298 31.677 30.300 0.132 0.000 1.307 306 R HN 0.128 nan 8.270 nan 0.000 0.475 307 G N 0.827 109.217 108.800 -0.682 0.000 2.588 307 G HA2 -0.235 3.724 3.960 -0.003 0.000 0.273 307 G HA3 -0.235 3.724 3.960 -0.003 0.000 0.273 307 G C -1.890 172.701 174.900 -0.515 0.000 1.211 307 G CA -0.125 44.301 45.100 -1.125 0.000 0.958 307 G HN 0.557 nan 8.290 nan 0.000 0.543 308 P HA 0.570 nan 4.420 nan 0.000 0.280 308 P C -0.930 175.974 177.300 -0.660 0.000 1.278 308 P CA 0.051 62.840 63.100 -0.518 0.000 0.787 308 P CB 0.149 31.723 31.700 -0.209 0.000 1.163 309 F N -1.470 118.571 119.950 0.151 0.000 2.529 309 F HA 0.454 4.980 4.527 -0.003 0.000 0.320 309 F C 1.706 177.653 175.800 0.245 0.000 1.118 309 F CA -0.763 57.339 58.000 0.171 0.000 0.915 309 F CB 1.898 40.962 39.000 0.106 0.000 1.161 309 F HN 0.247 nan 8.300 nan 0.000 0.445 310 R N 1.694 122.319 120.500 0.209 0.000 2.090 310 R HA 0.212 4.551 4.340 -0.003 0.000 0.219 310 R C -0.368 175.846 176.300 -0.143 0.000 1.100 310 R CA 0.882 56.940 56.100 -0.070 0.000 0.991 310 R CB 0.206 30.250 30.300 -0.426 0.000 0.893 310 R HN 0.435 nan 8.270 nan 0.000 0.443 311 F N 0.507 120.553 119.950 0.160 0.000 2.470 311 F HA 0.390 4.916 4.527 -0.002 0.000 0.329 311 F C -0.352 175.314 175.800 -0.224 0.000 1.072 311 F CA -1.157 56.861 58.000 0.031 0.000 0.989 311 F CB 1.552 40.561 39.000 0.015 0.000 1.193 311 F HN -0.136 nan 8.300 nan 0.000 0.481 312 L N 2.707 123.932 121.223 0.003 0.000 2.342 312 L HA 0.777 5.115 4.340 -0.003 0.000 0.276 312 L C -0.659 176.189 176.870 -0.036 0.000 0.997 312 L CA -0.626 54.090 54.840 -0.207 0.000 0.838 312 L CB 0.781 42.715 42.059 -0.209 0.000 1.224 312 L HN 0.656 nan 8.230 nan 0.000 0.416 313 A N 5.195 127.974 122.820 -0.069 0.000 2.289 313 A HA 0.725 5.043 4.320 -0.003 0.000 0.298 313 A C -0.467 177.065 177.584 -0.087 0.000 1.208 313 A CA -0.345 51.636 52.037 -0.093 0.000 0.845 313 A CB 0.385 19.304 19.000 -0.135 0.000 1.125 313 A HN 0.766 nan 8.150 nan 0.000 0.517 314 Q N 1.097 120.840 119.800 -0.095 0.000 2.394 314 Q HA 0.510 4.848 4.340 -0.003 0.000 0.273 314 Q C 0.549 176.487 176.000 -0.104 0.000 1.089 314 Q CA -0.521 55.238 55.803 -0.073 0.000 0.812 314 Q CB 2.162 30.885 28.738 -0.025 0.000 1.353 314 Q HN 0.808 nan 8.270 nan 0.000 0.438 315 G N 1.104 109.877 108.800 -0.045 0.000 3.379 315 G HA2 0.019 3.978 3.960 -0.003 0.000 0.253 315 G HA3 0.019 3.978 3.960 -0.003 0.000 0.253 315 G C 0.177 175.146 174.900 0.114 0.000 1.262 315 G CA -0.179 44.955 45.100 0.057 0.000 0.959 315 G HN 0.460 nan 8.290 nan 0.000 0.524 316 T N 1.397 115.980 114.554 0.047 0.000 2.867 316 T HA 0.075 4.423 4.350 -0.003 0.000 0.290 316 T C 0.519 175.283 174.700 0.107 0.000 1.025 316 T CA 0.619 62.753 62.100 0.058 0.000 1.146 316 T CB 0.732 69.622 68.868 0.036 0.000 1.024 316 T HN 0.062 nan 8.240 nan 0.000 0.519 317 L N 2.244 123.517 121.223 0.084 0.000 2.331 317 L HA 0.375 4.714 4.340 -0.003 0.000 0.268 317 L C 1.284 178.184 176.870 0.051 0.000 1.015 317 L CA -1.145 53.743 54.840 0.080 0.000 0.807 317 L CB 0.579 42.669 42.059 0.051 0.000 1.293 317 L HN 0.522 nan 8.230 nan 0.000 0.451 318 Y N 2.336 122.516 120.300 -0.200 0.000 2.165 318 Y HA -0.121 4.427 4.550 -0.002 0.000 0.286 318 Y C -0.781 174.976 175.900 -0.238 0.000 1.155 318 Y CA 1.383 59.309 58.100 -0.292 0.000 1.164 318 Y CB -1.230 36.876 38.460 -0.590 0.000 0.978 318 Y HN 0.419 nan 8.280 nan 0.000 0.513 319 P HA -0.091 nan 4.420 nan 0.000 0.222 319 P C 1.147 178.366 177.300 -0.136 0.000 1.147 319 P CA 1.882 64.865 63.100 -0.196 0.000 0.790 319 P CB 0.078 31.756 31.700 -0.035 0.000 0.780 320 D N -0.999 119.352 120.400 -0.081 0.000 2.123 320 D HA -0.072 4.566 4.640 -0.003 0.000 0.200 320 D C 1.992 178.255 176.300 -0.061 0.000 0.976 320 D CA 0.990 54.963 54.000 -0.045 0.000 0.831 320 D CB -0.532 40.264 40.800 -0.007 0.000 0.974 320 D HN 0.005 nan 8.370 nan 0.000 0.469 321 V N 1.657 121.528 119.914 -0.072 0.000 2.407 321 V HA -0.154 3.964 4.120 -0.003 0.000 0.248 321 V C 1.728 177.739 176.094 -0.139 0.000 1.055 321 V CA 0.846 63.111 62.300 -0.059 0.000 1.049 321 V CB -0.202 31.641 31.823 0.034 0.000 0.662 321 V HN 0.095 nan 8.190 nan 0.000 0.455 348 F N 1.387 121.350 119.950 0.022 0.000 2.664 348 F HA 0.445 4.970 4.527 -0.002 0.000 0.317 348 F C -0.433 175.385 175.800 0.031 0.000 1.108 348 F CA -0.967 57.046 58.000 0.022 0.000 0.957 348 F CB 1.336 40.381 39.000 0.076 0.000 1.365 348 F HN -0.252 nan 8.300 nan 0.000 0.475 349 E N 1.841 122.207 120.200 0.276 0.000 2.145 349 E HA 0.437 4.786 4.350 -0.003 0.000 0.270 349 E C -0.930 175.873 176.600 0.337 0.000 0.906 349 E CA -0.599 55.949 56.400 0.248 0.000 0.761 349 E CB 1.932 31.765 29.700 0.221 0.000 1.116 349 E HN 0.385 nan 8.360 nan 0.000 0.408 350 L N 2.775 124.138 121.223 0.232 0.000 2.483 350 L HA 0.095 4.434 4.340 -0.003 0.000 0.275 350 L C -0.201 176.748 176.870 0.131 0.000 1.220 350 L CA -0.036 54.904 54.840 0.166 0.000 0.833 350 L CB 0.200 42.326 42.059 0.111 0.000 1.102 350 L HN 0.394 nan 8.230 nan 0.000 0.490 351 L N 2.547 123.792 121.223 0.036 0.000 2.529 351 L HA 0.287 4.625 4.340 -0.003 0.000 0.258 351 L C -0.878 175.918 176.870 -0.124 0.000 1.032 351 L CA 0.084 54.877 54.840 -0.078 0.000 0.899 351 L CB 1.196 43.157 42.059 -0.163 0.000 1.174 351 L HN 0.521 nan 8.230 nan 0.000 0.458 352 E N 5.975 126.111 120.200 -0.106 0.000 2.751 352 E HA 0.314 4.662 4.350 -0.003 0.000 0.219 352 E C -1.889 174.619 176.600 -0.153 0.000 1.060 352 E CA -1.527 54.794 56.400 -0.131 0.000 0.893 352 E CB 0.745 30.421 29.700 -0.040 0.000 1.300 352 E HN 0.436 nan 8.360 nan 0.000 0.433 353 P HA -0.101 nan 4.420 nan 0.000 0.230 353 P C 0.216 177.520 177.300 0.007 0.000 1.158 353 P CA 0.827 63.793 63.100 -0.223 0.000 0.769 353 P CB 0.126 31.610 31.700 -0.360 0.000 0.807 354 F N 0.373 120.319 119.950 -0.006 0.000 2.653 354 F HA 0.269 4.795 4.527 -0.003 0.000 0.304 354 F C 2.098 177.907 175.800 0.015 0.000 1.092 354 F CA -1.030 56.975 58.000 0.008 0.000 1.279 354 F CB -0.875 38.127 39.000 0.004 0.000 1.044 354 F HN -0.072 nan 8.300 nan 0.000 0.564 355 R N 0.585 121.182 120.500 0.162 0.000 2.303 355 R HA -0.081 4.258 4.340 -0.003 0.000 0.225 355 R C 0.753 177.129 176.300 0.126 0.000 1.114 355 R CA 1.318 57.495 56.100 0.128 0.000 1.007 355 R CB -0.628 29.729 30.300 0.094 0.000 0.861 355 R HN 0.340 nan 8.270 nan 0.000 0.471 356 L N 1.065 122.314 121.223 0.042 0.000 2.769 356 L HA 0.361 4.700 4.340 -0.003 0.000 0.240 356 L C 0.031 176.779 176.870 -0.204 0.000 1.163 356 L CA -0.321 54.382 54.840 -0.228 0.000 0.962 356 L CB 0.202 42.197 42.059 -0.107 0.000 1.258 356 L HN 0.075 nan 8.230 nan 0.000 0.513 357 L N -1.307 119.909 121.223 -0.012 0.000 2.322 357 L HA 0.530 4.868 4.340 -0.003 0.000 0.269 357 L C -0.672 176.126 176.870 -0.121 0.000 1.012 357 L CA -0.723 54.141 54.840 0.040 0.000 0.815 357 L CB 1.487 43.618 42.059 0.121 0.000 1.295 357 L HN -0.199 nan 8.230 nan 0.000 0.438 358 F N 0.156 120.182 119.950 0.126 0.000 2.403 358 F HA 0.317 4.842 4.527 -0.003 0.000 0.326 358 F C 1.197 176.999 175.800 0.004 0.000 1.081 358 F CA -0.490 57.540 58.000 0.050 0.000 1.041 358 F CB 1.131 40.123 39.000 -0.014 0.000 1.234 358 F HN 0.401 nan 8.300 nan 0.000 0.503 359 K N 1.424 121.932 120.400 0.181 0.000 2.034 359 K HA -0.254 4.064 4.320 -0.003 0.000 0.214 359 K C 1.700 178.334 176.600 0.057 0.000 1.051 359 K CA 2.455 58.794 56.287 0.085 0.000 0.931 359 K CB -0.500 32.059 32.500 0.097 0.000 0.715 359 K HN 0.733 nan 8.250 nan 0.000 0.446 360 D N 0.158 120.609 120.400 0.084 0.000 2.158 360 D HA -0.221 4.418 4.640 -0.003 0.000 0.197 360 D C 1.273 177.591 176.300 0.030 0.000 0.995 360 D CA 1.681 55.714 54.000 0.055 0.000 0.846 360 D CB -0.531 40.302 40.800 0.054 0.000 0.941 360 D HN 0.589 nan 8.370 nan 0.000 0.456 361 E N 0.140 120.383 120.200 0.072 0.000 2.204 361 E HA -0.058 4.291 4.350 -0.003 0.000 0.194 361 E C 2.346 178.880 176.600 -0.110 0.000 0.989 361 E CA 0.653 57.069 56.400 0.027 0.000 0.824 361 E CB 0.138 29.944 29.700 0.177 0.000 0.756 361 E HN 0.194 nan 8.360 nan 0.000 0.477 362 V N 1.130 120.949 119.914 -0.159 0.000 2.453 362 V HA -0.178 3.941 4.120 -0.003 0.000 0.247 362 V C 2.150 178.118 176.094 -0.211 0.000 1.048 362 V CA 1.438 63.536 62.300 -0.336 0.000 1.049 362 V CB -0.402 31.159 31.823 -0.436 0.000 0.672 362 V HN 0.159 nan 8.190 nan 0.000 0.457 363 R N 0.106 120.539 120.500 -0.111 0.000 2.120 363 R HA -0.205 4.133 4.340 -0.003 0.000 0.234 363 R C 2.314 178.567 176.300 -0.078 0.000 1.123 363 R CA 1.571 57.629 56.100 -0.070 0.000 0.975 363 R CB -0.187 30.099 30.300 -0.024 0.000 0.866 363 R HN 0.509 nan 8.270 nan 0.000 0.446 364 E N 1.110 121.255 120.200 -0.091 0.000 2.107 364 E HA -0.088 4.261 4.350 -0.003 0.000 0.191 364 E C 1.756 178.283 176.600 -0.123 0.000 0.982 364 E CA 1.044 57.384 56.400 -0.099 0.000 0.809 364 E CB -0.122 29.514 29.700 -0.107 0.000 0.756 364 E HN 0.246 nan 8.360 nan 0.000 0.459 365 L N -0.069 121.059 121.223 -0.158 0.000 2.141 365 L HA -0.041 4.298 4.340 -0.003 0.000 0.209 365 L C 2.455 179.261 176.870 -0.107 0.000 1.094 365 L CA 0.914 55.663 54.840 -0.151 0.000 0.763 365 L CB -0.577 41.362 42.059 -0.199 0.000 0.908 365 L HN 0.207 nan 8.230 nan 0.000 0.437 366 A N 0.183 122.940 122.820 -0.106 0.000 1.933 366 A HA -0.213 4.106 4.320 -0.003 0.000 0.218 366 A C 2.196 179.747 177.584 -0.055 0.000 1.175 366 A CA 1.445 53.441 52.037 -0.067 0.000 0.628 366 A CB -0.534 18.429 19.000 -0.062 0.000 0.814 366 A HN 0.321 nan 8.150 nan 0.000 0.444 367 L N -0.630 120.556 121.223 -0.062 0.000 1.994 367 L HA -0.106 4.232 4.340 -0.003 0.000 0.208 367 L C 2.069 178.907 176.870 -0.053 0.000 1.071 367 L CA 1.806 56.614 54.840 -0.053 0.000 0.745 367 L CB -0.788 41.236 42.059 -0.058 0.000 0.892 367 L HN 0.251 nan 8.230 nan 0.000 0.431 368 L N -0.695 120.489 121.223 -0.065 0.000 2.191 368 L HA -0.140 4.198 4.340 -0.003 0.000 0.212 368 L C 2.154 178.997 176.870 -0.044 0.000 1.103 368 L CA 1.420 56.224 54.840 -0.060 0.000 0.769 368 L CB -0.757 41.255 42.059 -0.078 0.000 0.908 368 L HN 0.251 nan 8.230 nan 0.000 0.438 369 L N -0.977 120.223 121.223 -0.039 0.000 2.629 369 L HA 0.233 4.572 4.340 -0.003 0.000 0.230 369 L C 1.311 178.170 176.870 -0.019 0.000 1.151 369 L CA 0.425 55.250 54.840 -0.024 0.000 0.924 369 L CB -0.515 41.535 42.059 -0.016 0.000 1.137 369 L HN 0.460 nan 8.230 nan 0.000 0.457 370 G N 0.825 109.611 108.800 -0.024 0.000 2.143 370 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.248 370 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.248 370 G C -0.055 174.835 174.900 -0.017 0.000 0.991 370 G CA -0.050 45.039 45.100 -0.019 0.000 0.689 370 G HN 0.208 nan 8.290 nan 0.000 0.522 371 L N 2.605 123.816 121.223 -0.020 0.000 2.410 371 L HA 0.526 4.865 4.340 -0.003 0.000 0.273 371 L C -1.169 175.688 176.870 -0.022 0.000 1.144 371 L CA -1.857 52.972 54.840 -0.018 0.000 0.863 371 L CB 0.287 42.334 42.059 -0.020 0.000 1.140 371 L HN 0.066 nan 8.230 nan 0.000 0.463 372 P HA 0.083 nan 4.420 nan 0.000 0.275 372 P C -0.256 177.024 177.300 -0.032 0.000 1.227 372 P CA -0.283 62.801 63.100 -0.026 0.000 0.781 372 P CB 0.789 32.475 31.700 -0.024 0.000 0.906 373 D N 1.241 121.619 120.400 -0.036 0.000 2.220 373 D HA -0.181 4.458 4.640 -0.003 0.000 0.198 373 D C 1.885 178.151 176.300 -0.056 0.000 1.001 373 D CA 2.244 56.219 54.000 -0.042 0.000 0.875 373 D CB -0.728 40.046 40.800 -0.044 0.000 0.921 373 D HN 0.541 nan 8.370 nan 0.000 0.454 374 T N -1.321 113.197 114.554 -0.061 0.000 2.737 374 T HA -0.161 4.187 4.350 -0.003 0.000 0.269 374 T C 1.929 176.586 174.700 -0.072 0.000 1.040 374 T CA 0.924 62.977 62.100 -0.079 0.000 1.142 374 T CB -0.353 68.475 68.868 -0.066 0.000 0.861 374 T HN 0.221 nan 8.240 nan 0.000 0.456 375 L N -0.433 120.763 121.223 -0.045 0.000 2.728 375 L HA 0.449 4.787 4.340 -0.003 0.000 0.238 375 L C 2.596 179.452 176.870 -0.024 0.000 1.143 375 L CA -0.177 54.644 54.840 -0.032 0.000 0.937 375 L CB 0.002 42.051 42.059 -0.017 0.000 1.225 375 L HN 0.154 nan 8.230 nan 0.000 0.507 376 R N 0.627 121.111 120.500 -0.028 0.000 2.254 376 R HA 0.187 4.525 4.340 -0.003 0.000 0.193 376 R C 0.950 177.245 176.300 -0.008 0.000 0.929 376 R CA 0.340 56.428 56.100 -0.020 0.000 1.038 376 R CB 0.496 30.780 30.300 -0.027 0.000 1.009 376 R HN 0.288 nan 8.270 nan 0.000 0.512 377 L N 1.851 123.068 121.223 -0.011 0.000 3.141 377 L HA 0.410 4.748 4.340 -0.003 0.000 0.267 377 L C -0.381 176.515 176.870 0.043 0.000 1.281 377 L CA -0.403 54.446 54.840 0.016 0.000 1.037 377 L CB 0.580 42.645 42.059 0.009 0.000 1.407 377 L HN -0.043 nan 8.230 nan 0.000 0.566 378 R N -0.805 119.717 120.500 0.036 0.000 2.500 378 R HA 0.395 4.733 4.340 -0.003 0.000 0.277 378 R C -0.233 176.127 176.300 0.101 0.000 1.026 378 R CA -0.943 55.200 56.100 0.071 0.000 1.058 378 R CB 0.885 31.210 30.300 0.042 0.000 1.078 378 R HN 0.110 nan 8.270 nan 0.000 0.509 379 H N 1.216 120.421 119.070 0.225 0.000 2.757 379 H HA 0.117 4.672 4.556 -0.002 0.000 0.370 379 H C -1.860 173.551 175.328 0.138 0.000 1.172 379 H CA -1.903 54.198 56.048 0.088 0.000 1.426 379 H CB -0.210 29.541 29.762 -0.019 0.000 1.438 379 H HN 0.311 nan 8.280 nan 0.000 0.612 380 P HA 0.045 nan 4.420 nan 0.000 0.269 380 P C -0.783 176.683 177.300 0.276 0.000 1.215 380 P CA 0.229 63.449 63.100 0.199 0.000 0.780 380 P CB 0.343 32.120 31.700 0.128 0.000 0.898 381 F N 2.767 122.756 119.950 0.066 0.000 2.561 381 F HA 0.455 4.981 4.527 -0.002 0.000 0.313 381 F C -2.365 173.455 175.800 0.034 0.000 1.126 381 F CA -2.496 55.541 58.000 0.061 0.000 0.918 381 F CB 1.356 40.397 39.000 0.068 0.000 1.199 381 F HN 0.227 nan 8.300 nan 0.000 0.444 382 P HA 0.237 nan 4.420 nan 0.000 0.274 382 P C 0.529 177.678 177.300 -0.251 0.000 1.231 382 P CA -0.092 62.820 63.100 -0.314 0.000 0.790 382 P CB 1.318 32.831 31.700 -0.312 0.000 0.951 383 G N 2.410 111.133 108.800 -0.128 0.000 2.476 383 G HA2 -0.188 3.771 3.960 -0.003 0.000 0.218 383 G HA3 -0.188 3.771 3.960 -0.003 0.000 0.218 383 G C -0.930 173.973 174.900 0.006 0.000 1.164 383 G CA 0.693 45.748 45.100 -0.074 0.000 0.768 383 G HN 0.451 nan 8.290 nan 0.000 0.560 384 P HA 0.105 nan 4.420 nan 0.000 0.231 384 P C 1.547 178.727 177.300 -0.199 0.000 1.158 384 P CA 1.055 64.099 63.100 -0.093 0.000 0.763 384 P CB -0.127 31.527 31.700 -0.077 0.000 0.805 385 G N 0.381 109.018 108.800 -0.272 0.000 2.594 385 G HA2 -0.346 3.613 3.960 -0.003 0.000 0.297 385 G HA3 -0.346 3.613 3.960 -0.003 0.000 0.297 385 G C 0.850 175.597 174.900 -0.256 0.000 1.273 385 G CA 0.204 45.101 45.100 -0.339 0.000 0.974 385 G HN 0.256 nan 8.290 nan 0.000 0.552 386 L N 1.286 122.529 121.223 0.033 0.000 2.456 386 L HA 0.050 4.389 4.340 -0.003 0.000 0.224 386 L C 3.324 180.170 176.870 -0.039 0.000 1.148 386 L CA 1.390 56.251 54.840 0.036 0.000 0.825 386 L CB -0.898 41.220 42.059 0.099 0.000 0.937 386 L HN 0.740 nan 8.230 nan 0.000 0.450 387 A N 0.565 123.340 122.820 -0.075 0.000 1.933 387 A HA -0.152 4.166 4.320 -0.003 0.000 0.218 387 A C 2.113 179.675 177.584 -0.037 0.000 1.175 387 A CA 1.822 53.829 52.037 -0.050 0.000 0.628 387 A CB -0.674 18.298 19.000 -0.048 0.000 0.814 387 A HN 0.339 nan 8.150 nan 0.000 0.444 388 V N -3.502 116.378 119.914 -0.057 0.000 3.573 388 V HA 0.167 4.286 4.120 -0.003 0.000 0.270 388 V C 1.276 177.357 176.094 -0.022 0.000 1.221 388 V CA 0.972 63.253 62.300 -0.031 0.000 1.163 388 V CB -0.864 30.932 31.823 -0.044 0.000 0.847 388 V HN 0.469 nan 8.190 nan 0.000 0.468 389 R N -0.072 120.400 120.500 -0.046 0.000 2.546 389 R HA 0.472 4.810 4.340 -0.003 0.000 0.320 389 R C -0.621 175.629 176.300 -0.085 0.000 1.021 389 R CA -0.072 55.985 56.100 -0.071 0.000 1.088 389 R CB 1.367 31.626 30.300 -0.069 0.000 1.278 389 R HN 0.442 nan 8.270 nan 0.000 0.557 390 V N 2.001 121.888 119.914 -0.045 0.000 2.407 390 V HA 0.204 4.322 4.120 -0.003 0.000 0.291 390 V C -0.401 175.699 176.094 0.009 0.000 1.018 390 V CA -0.825 61.451 62.300 -0.041 0.000 0.842 390 V CB 1.912 33.711 31.823 -0.040 0.000 0.996 390 V HN 0.124 nan 8.190 nan 0.000 0.426 391 L N 6.063 127.305 121.223 0.032 0.000 2.415 391 L HA 0.666 5.005 4.340 -0.003 0.000 0.269 391 L C 0.898 177.813 176.870 0.076 0.000 1.244 391 L CA 1.447 56.336 54.840 0.082 0.000 1.113 391 L CB -0.413 41.722 42.059 0.126 0.000 1.352 391 L HN 0.992 nan 8.230 nan 0.000 0.433 392 G N 1.990 110.827 108.800 0.061 0.000 2.320 392 G HA2 0.016 3.974 3.960 -0.003 0.000 0.274 392 G HA3 0.016 3.974 3.960 -0.003 0.000 0.274 392 G C -0.956 173.973 174.900 0.048 0.000 1.324 392 G CA -0.502 44.634 45.100 0.059 0.000 0.957 392 G HN 0.490 nan 8.290 nan 0.000 0.481 393 E N -0.548 119.681 120.200 0.050 0.000 2.373 393 E HA 0.458 4.806 4.350 -0.003 0.000 0.267 393 E C -0.195 176.427 176.600 0.037 0.000 1.032 393 E CA -0.687 55.738 56.400 0.042 0.000 0.889 393 E CB 1.591 31.317 29.700 0.043 0.000 0.984 393 E HN 0.413 nan 8.360 nan 0.000 0.425 394 V N 4.056 123.989 119.914 0.030 0.000 2.405 394 V HA 0.191 4.310 4.120 -0.003 0.000 0.264 394 V C 0.418 176.527 176.094 0.026 0.000 1.048 394 V CA 0.086 62.398 62.300 0.020 0.000 0.966 394 V CB 0.210 32.045 31.823 0.020 0.000 1.015 394 V HN 0.879 nan 8.190 nan 0.000 0.477 395 T N 0.436 115.000 114.554 0.018 0.000 2.924 395 T HA 0.454 4.803 4.350 -0.003 0.000 0.291 395 T C 0.712 175.419 174.700 0.012 0.000 1.045 395 T CA -0.595 61.520 62.100 0.025 0.000 1.015 395 T CB 2.172 71.061 68.868 0.035 0.000 1.103 395 T HN 0.411 nan 8.240 nan 0.000 0.496 396 E N 0.604 120.816 120.200 0.020 0.000 2.160 396 E HA -0.178 4.171 4.350 -0.003 0.000 0.195 396 E C 1.807 178.407 176.600 0.000 0.000 0.991 396 E CA 1.790 58.198 56.400 0.014 0.000 0.810 396 E CB -0.202 29.512 29.700 0.023 0.000 0.742 396 E HN 0.844 nan 8.360 nan 0.000 0.466 397 E N -0.085 120.117 120.200 0.005 0.000 2.051 397 E HA -0.206 4.142 4.350 -0.003 0.000 0.192 397 E C 2.130 178.696 176.600 -0.057 0.000 0.991 397 E CA 0.986 57.384 56.400 -0.002 0.000 0.799 397 E CB -0.024 29.697 29.700 0.034 0.000 0.748 397 E HN 0.184 nan 8.360 nan 0.000 0.449 398 R N -0.130 120.319 120.500 -0.085 0.000 2.120 398 R HA -0.124 4.215 4.340 -0.003 0.000 0.234 398 R C 2.429 178.635 176.300 -0.156 0.000 1.123 398 R CA 0.756 56.730 56.100 -0.209 0.000 0.975 398 R CB -0.195 29.996 30.300 -0.181 0.000 0.866 398 R HN 0.179 nan 8.270 nan 0.000 0.446 399 L N 1.264 122.440 121.223 -0.078 0.000 2.056 399 L HA -0.142 4.197 4.340 -0.003 0.000 0.207 399 L C 1.924 178.767 176.870 -0.044 0.000 1.078 399 L CA 1.762 56.573 54.840 -0.048 0.000 0.749 399 L CB -0.360 41.688 42.059 -0.017 0.000 0.901 399 L HN 0.143 nan 8.230 nan 0.000 0.433 400 E N -0.894 119.281 120.200 -0.041 0.000 2.150 400 E HA -0.173 4.176 4.350 -0.003 0.000 0.193 400 E C 2.292 178.865 176.600 -0.044 0.000 0.985 400 E CA 0.961 57.343 56.400 -0.029 0.000 0.814 400 E CB -0.027 29.664 29.700 -0.016 0.000 0.752 400 E HN 0.478 nan 8.360 nan 0.000 0.466 401 I N 0.657 121.177 120.570 -0.084 0.000 2.133 401 I HA -0.242 3.926 4.170 -0.003 0.000 0.238 401 I C 2.446 178.505 176.117 -0.097 0.000 1.074 401 I CA 0.496 61.735 61.300 -0.102 0.000 1.342 401 I CB -0.176 37.704 38.000 -0.199 0.000 1.053 401 I HN 0.149 nan 8.210 nan 0.000 0.404 402 L N 1.161 122.310 121.223 -0.125 0.000 2.012 402 L HA -0.237 4.102 4.340 -0.003 0.000 0.210 402 L C 2.616 179.469 176.870 -0.028 0.000 1.073 402 L CA 1.861 56.647 54.840 -0.090 0.000 0.748 402 L CB -0.794 41.207 42.059 -0.097 0.000 0.891 402 L HN 0.104 nan 8.230 nan 0.000 0.431 403 R N -0.778 119.712 120.500 -0.016 0.000 2.103 403 R HA -0.210 4.128 4.340 -0.003 0.000 0.242 403 R C 2.464 178.773 176.300 0.014 0.000 1.142 403 R CA 1.998 58.104 56.100 0.010 0.000 0.960 403 R CB -0.143 30.160 30.300 0.004 0.000 0.858 403 R HN 0.366 nan 8.270 nan 0.000 0.439 404 R N -0.469 120.032 120.500 0.002 0.000 2.075 404 R HA -0.038 4.301 4.340 -0.003 0.000 0.232 404 R C 2.332 178.646 176.300 0.024 0.000 1.126 404 R CA 1.389 57.496 56.100 0.010 0.000 0.963 404 R CB -0.309 29.991 30.300 0.001 0.000 0.858 404 R HN 0.254 nan 8.270 nan 0.000 0.435 405 A N 1.045 123.871 122.820 0.010 0.000 1.877 405 A HA -0.269 4.050 4.320 -0.003 0.000 0.216 405 A C 1.820 179.451 177.584 0.079 0.000 1.186 405 A CA 2.049 54.096 52.037 0.016 0.000 0.620 405 A CB -0.745 18.236 19.000 -0.031 0.000 0.822 405 A HN 0.409 nan 8.150 nan 0.000 0.443 406 D N -0.509 119.945 120.400 0.090 0.000 2.104 406 D HA -0.232 4.407 4.640 -0.003 0.000 0.194 406 D C 1.648 178.061 176.300 0.188 0.000 0.994 406 D CA 1.739 55.844 54.000 0.175 0.000 0.830 406 D CB -0.220 40.663 40.800 0.139 0.000 0.959 406 D HN 0.472 nan 8.370 nan 0.000 0.452 407 D N -0.657 119.809 120.400 0.110 0.000 2.123 407 D HA -0.162 4.477 4.640 -0.003 0.000 0.196 407 D C 2.074 178.438 176.300 0.106 0.000 0.992 407 D CA 1.258 55.307 54.000 0.082 0.000 0.833 407 D CB -0.184 40.641 40.800 0.043 0.000 0.954 407 D HN 0.393 nan 8.370 nan 0.000 0.455 408 I N -0.413 120.226 120.570 0.116 0.000 2.179 408 I HA -0.190 3.979 4.170 -0.003 0.000 0.242 408 I C 2.063 178.308 176.117 0.215 0.000 1.088 408 I CA 0.592 61.968 61.300 0.125 0.000 1.357 408 I CB -0.404 37.648 38.000 0.087 0.000 1.051 408 I HN 0.073 nan 8.210 nan 0.000 0.409 409 F N 1.970 121.959 119.950 0.064 0.000 2.095 409 F HA -0.265 4.261 4.527 -0.002 0.000 0.298 409 F C 2.572 178.496 175.800 0.206 0.000 1.104 409 F CA 2.065 60.132 58.000 0.111 0.000 1.232 409 F CB -1.023 38.038 39.000 0.102 0.000 0.987 409 F HN -0.017 nan 8.300 nan 0.000 0.475 410 T N -0.399 114.244 114.554 0.148 0.000 2.708 410 T HA -0.179 4.170 4.350 -0.003 0.000 0.266 410 T C 2.279 177.025 174.700 0.075 0.000 1.037 410 T CA 1.879 64.026 62.100 0.079 0.000 1.146 410 T CB -0.560 68.371 68.868 0.106 0.000 0.865 410 T HN 0.253 nan 8.240 nan 0.000 0.435 411 S N 1.193 116.943 115.700 0.083 0.000 2.368 411 S HA 0.031 4.500 4.470 -0.003 0.000 0.225 411 S C 2.057 176.747 174.600 0.150 0.000 1.030 411 S CA 0.845 59.089 58.200 0.074 0.000 0.999 411 S CB -0.481 62.761 63.200 0.069 0.000 0.844 411 S HN 0.337 nan 8.310 nan 0.000 0.459 412 L N 0.981 122.333 121.223 0.216 0.000 2.046 412 L HA -0.122 4.216 4.340 -0.003 0.000 0.208 412 L C 2.270 179.392 176.870 0.420 0.000 1.077 412 L CA 1.092 56.142 54.840 0.350 0.000 0.747 412 L CB -0.587 41.660 42.059 0.313 0.000 0.896 412 L HN 0.298 nan 8.230 nan 0.000 0.432 413 L N -0.730 120.655 121.223 0.271 0.000 2.046 413 L HA -0.221 4.118 4.340 -0.003 0.000 0.208 413 L C 2.873 179.813 176.870 0.118 0.000 1.077 413 L CA 1.319 56.185 54.840 0.042 0.000 0.747 413 L CB -0.438 41.597 42.059 -0.040 0.000 0.896 413 L HN 0.223 nan 8.230 nan 0.000 0.432 414 R N -0.229 120.345 120.500 0.123 0.000 2.066 414 R HA -0.197 4.142 4.340 -0.003 0.000 0.232 414 R C 2.209 178.564 176.300 0.091 0.000 1.131 414 R CA 1.502 57.631 56.100 0.048 0.000 0.955 414 R CB -0.341 29.906 30.300 -0.089 0.000 0.851 414 R HN 0.382 nan 8.270 nan 0.000 0.432 415 E N 0.055 120.351 120.200 0.161 0.000 2.097 415 E HA -0.221 4.127 4.350 -0.003 0.000 0.196 415 E C 0.972 177.671 176.600 0.164 0.000 1.000 415 E CA 1.329 57.834 56.400 0.175 0.000 0.804 415 E CB -0.030 29.835 29.700 0.276 0.000 0.740 415 E HN 0.359 nan 8.360 nan 0.000 0.454 416 W N -0.181 121.125 121.300 0.011 0.000 3.256 416 W HA 0.323 4.982 4.660 -0.002 0.000 0.269 416 W C 1.317 177.791 176.519 -0.075 0.000 1.310 416 W CA 0.751 58.078 57.345 -0.030 0.000 1.673 416 W CB 0.304 29.731 29.460 -0.055 0.000 1.115 416 W HN 0.327 nan 8.180 nan 0.000 0.686 417 G N 0.315 109.175 108.800 0.101 0.000 2.155 417 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.257 417 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.257 417 G C 0.807 175.726 174.900 0.030 0.000 0.983 417 G CA 0.616 45.742 45.100 0.045 0.000 0.676 417 G HN 0.358 nan 8.290 nan 0.000 0.528 418 L N -1.472 119.747 121.223 -0.006 0.000 2.446 418 L HA 0.199 4.538 4.340 -0.003 0.000 0.219 418 L C 2.275 179.124 176.870 -0.036 0.000 1.116 418 L CA 0.629 55.410 54.840 -0.099 0.000 0.844 418 L CB -0.330 41.517 42.059 -0.352 0.000 0.970 418 L HN 0.320 nan 8.230 nan 0.000 0.457 419 Y N 1.684 121.936 120.300 -0.080 0.000 2.081 419 Y HA -0.292 4.257 4.550 -0.002 0.000 0.280 419 Y C 2.465 178.410 175.900 0.075 0.000 1.163 419 Y CA 1.757 59.854 58.100 -0.006 0.000 1.135 419 Y CB 0.205 38.624 38.460 -0.068 0.000 0.970 419 Y HN 0.110 nan 8.280 nan 0.000 0.498 420 E N 0.328 120.659 120.200 0.220 0.000 2.478 420 E HA -0.097 4.252 4.350 -0.003 0.000 0.198 420 E C 1.300 177.935 176.600 0.057 0.000 1.046 420 E CA 0.823 57.309 56.400 0.144 0.000 0.870 420 E CB -0.128 29.642 29.700 0.116 0.000 0.818 420 E HN 0.585 nan 8.360 nan 0.000 0.527 421 K N 0.661 121.069 120.400 0.013 0.000 2.417 421 K HA 0.083 4.402 4.320 -0.003 0.000 0.196 421 K C 0.682 177.242 176.600 -0.066 0.000 1.023 421 K CA 0.022 56.291 56.287 -0.030 0.000 1.122 421 K CB 0.631 33.107 32.500 -0.041 0.000 0.850 421 K HN -0.035 nan 8.250 nan 0.000 0.521 422 V N -4.611 115.251 119.914 -0.087 0.000 3.074 422 V HA 0.622 4.740 4.120 -0.003 0.000 0.314 422 V C 0.590 176.552 176.094 -0.220 0.000 1.117 422 V CA -0.851 61.354 62.300 -0.159 0.000 1.014 422 V CB 1.717 33.421 31.823 -0.198 0.000 1.057 422 V HN -0.102 nan 8.190 nan 0.000 0.438 423 A N 0.732 123.411 122.820 -0.235 0.000 2.030 423 A HA 0.390 4.709 4.320 -0.003 0.000 0.215 423 A C 0.944 178.286 177.584 -0.403 0.000 1.164 423 A CA 1.363 53.277 52.037 -0.206 0.000 0.697 423 A CB -0.131 18.795 19.000 -0.122 0.000 0.827 423 A HN 1.190 nan 8.150 nan 0.000 0.457 424 Q N -2.064 117.417 119.800 -0.532 0.000 2.386 424 Q HA 0.635 4.974 4.340 -0.003 0.000 0.274 424 Q C -1.637 174.118 176.000 -0.409 0.000 1.011 424 Q CA 0.266 55.743 55.803 -0.543 0.000 0.867 424 Q CB 1.746 30.384 28.738 -0.167 0.000 1.409 424 Q HN 0.611 nan 8.270 nan 0.000 0.395 425 A N 3.009 125.646 122.820 -0.305 0.000 2.408 425 A HA 0.844 5.163 4.320 -0.003 0.000 0.295 425 A C -1.772 175.945 177.584 0.221 0.000 1.040 425 A CA -0.414 51.630 52.037 0.011 0.000 0.707 425 A CB 0.661 19.553 19.000 -0.180 0.000 1.235 425 A HN 0.983 nan 8.150 nan 0.000 0.418 426 L N -0.905 120.538 121.223 0.368 0.000 2.568 426 L HA 1.064 5.403 4.340 -0.003 0.000 0.257 426 L C -0.453 176.547 176.870 0.216 0.000 1.024 426 L CA -0.741 54.275 54.840 0.293 0.000 0.854 426 L CB 1.665 43.814 42.059 0.151 0.000 1.460 426 L HN 1.251 nan 8.230 nan 0.000 0.409 427 A N 0.822 123.694 122.820 0.087 0.000 2.371 427 A HA 0.883 5.202 4.320 -0.003 0.000 0.311 427 A C -1.196 176.262 177.584 -0.210 0.000 1.068 427 A CA -0.707 51.262 52.037 -0.114 0.000 0.744 427 A CB 1.890 20.843 19.000 -0.079 0.000 1.239 427 A HN 0.690 nan 8.150 nan 0.000 0.435 428 V N 2.906 122.574 119.914 -0.410 0.000 2.448 428 V HA 0.386 4.505 4.120 -0.003 0.000 0.295 428 V C -0.579 175.290 176.094 -0.376 0.000 1.025 428 V CA -0.487 61.517 62.300 -0.493 0.000 0.859 428 V CB 1.333 32.525 31.823 -1.052 0.000 0.988 428 V HN 0.813 nan 8.190 nan 0.000 0.431 429 L N 5.299 126.380 121.223 -0.237 0.000 2.265 429 L HA 0.621 4.960 4.340 -0.003 0.000 0.288 429 L C 0.201 177.022 176.870 -0.083 0.000 1.058 429 L CA 0.863 55.600 54.840 -0.171 0.000 0.809 429 L CB 1.408 43.339 42.059 -0.212 0.000 1.179 429 L HN 0.731 nan 8.230 nan 0.000 0.429 430 T N 6.834 121.392 114.554 0.007 0.000 2.815 430 T HA 0.448 4.797 4.350 -0.003 0.000 0.289 430 T C -2.595 172.247 174.700 0.236 0.000 1.000 430 T CA -1.087 61.074 62.100 0.102 0.000 0.958 430 T CB 1.441 70.358 68.868 0.082 0.000 0.944 430 T HN 0.387 nan 8.240 nan 0.000 0.442 431 P HA 0.285 nan 4.420 nan 0.000 0.268 431 P C -0.564 176.742 177.300 0.011 0.000 1.205 431 P CA -0.264 62.954 63.100 0.195 0.000 0.771 431 P CB 0.781 32.594 31.700 0.189 0.000 0.858 446 Y N 0.023 120.313 120.300 -0.017 0.000 2.504 446 Y HA 0.618 5.166 4.550 -0.002 0.000 0.344 446 Y C -0.123 175.757 175.900 -0.033 0.000 1.023 446 Y CA -1.089 56.996 58.100 -0.024 0.000 1.020 446 Y CB 2.620 41.063 38.460 -0.028 0.000 1.282 446 Y HN 0.263 nan 8.280 nan 0.000 0.454 447 V N 4.406 124.400 119.914 0.133 0.000 2.398 447 V HA 0.436 4.555 4.120 -0.003 0.000 0.286 447 V C -0.812 175.283 176.094 0.002 0.000 1.026 447 V CA -0.725 61.603 62.300 0.047 0.000 0.868 447 V CB 1.709 33.552 31.823 0.034 0.000 0.982 447 V HN 0.584 nan 8.190 nan 0.000 0.443 448 L N 4.910 126.104 121.223 -0.048 0.000 2.296 448 L HA 0.851 5.190 4.340 -0.003 0.000 0.286 448 L C 0.263 177.027 176.870 -0.176 0.000 1.023 448 L CA -0.023 54.741 54.840 -0.127 0.000 0.812 448 L CB 1.380 43.364 42.059 -0.126 0.000 1.223 448 L HN 0.731 nan 8.230 nan 0.000 0.421 449 A N 6.465 129.110 122.820 -0.293 0.000 2.260 449 A HA 0.618 4.937 4.320 -0.003 0.000 0.314 449 A C -0.730 176.653 177.584 -0.334 0.000 1.257 449 A CA -0.550 51.298 52.037 -0.314 0.000 0.871 449 A CB 0.179 18.824 19.000 -0.592 0.000 1.166 449 A HN 0.730 nan 8.150 nan 0.000 0.522 450 L N 2.170 123.259 121.223 -0.224 0.000 2.326 450 L HA 0.643 4.982 4.340 -0.003 0.000 0.278 450 L C 0.427 177.279 176.870 -0.029 0.000 1.092 450 L CA -0.550 54.111 54.840 -0.298 0.000 0.810 450 L CB 1.089 42.901 42.059 -0.412 0.000 1.153 450 L HN 0.798 nan 8.230 nan 0.000 0.439 451 R N 3.222 123.760 120.500 0.064 0.000 2.500 451 R HA 0.748 5.087 4.340 -0.003 0.000 0.299 451 R C -1.738 174.734 176.300 0.288 0.000 1.038 451 R CA -0.267 55.906 56.100 0.121 0.000 0.903 451 R CB 1.601 31.953 30.300 0.087 0.000 1.177 451 R HN 0.661 nan 8.270 nan 0.000 0.455 452 A N 3.360 126.367 122.820 0.312 0.000 2.449 452 A HA 0.777 5.095 4.320 -0.003 0.000 0.302 452 A C -1.113 176.584 177.584 0.188 0.000 1.048 452 A CA -0.261 51.944 52.037 0.280 0.000 0.708 452 A CB 1.672 20.918 19.000 0.410 0.000 1.274 452 A HN 0.965 nan 8.150 nan 0.000 0.410 453 V N -0.884 119.068 119.914 0.062 0.000 3.078 453 V HA 0.980 5.098 4.120 -0.003 0.000 0.311 453 V C -0.272 175.789 176.094 -0.054 0.000 1.138 453 V CA -0.120 62.197 62.300 0.029 0.000 1.007 453 V CB 1.489 33.325 31.823 0.022 0.000 1.045 453 V HN 1.466 nan 8.190 nan 0.000 0.432 454 T N -0.985 113.523 114.554 -0.076 0.000 2.916 454 T HA 0.824 5.173 4.350 -0.003 0.000 0.292 454 T C -0.361 174.249 174.700 -0.149 0.000 1.055 454 T CA -0.412 61.613 62.100 -0.125 0.000 1.009 454 T CB 1.840 70.626 68.868 -0.137 0.000 1.118 454 T HN 1.379 nan 8.240 nan 0.000 0.497 455 T N -0.107 114.323 114.554 -0.206 0.000 2.923 455 T HA 0.523 4.871 4.350 -0.003 0.000 0.311 455 T C -0.449 174.015 174.700 -0.392 0.000 1.183 455 T CA -0.479 61.462 62.100 -0.265 0.000 1.020 455 T CB 2.057 70.767 68.868 -0.262 0.000 1.165 455 T HN 0.647 nan 8.240 nan 0.000 0.482 456 E N 1.087 121.051 120.200 -0.392 0.000 2.453 456 E HA 0.166 4.514 4.350 -0.003 0.000 0.211 456 E C 0.512 176.830 176.600 -0.470 0.000 0.897 456 E CA 0.360 56.495 56.400 -0.441 0.000 1.063 456 E CB 0.534 30.007 29.700 -0.378 0.000 1.080 456 E HN 0.766 nan 8.360 nan 0.000 0.512 457 D N -1.349 118.836 120.400 -0.358 0.000 2.479 457 D HA 0.029 4.668 4.640 -0.003 0.000 0.218 457 D C -0.160 176.181 176.300 0.069 0.000 1.177 457 D CA -0.602 53.325 54.000 -0.121 0.000 0.830 457 D CB -0.685 40.102 40.800 -0.021 0.000 1.014 457 D HN -0.002 nan 8.370 nan 0.000 0.503 458 F N -0.116 119.807 119.950 -0.045 0.000 3.099 458 F HA -0.334 4.192 4.527 -0.003 0.000 0.276 458 F C 1.192 176.993 175.800 0.001 0.000 0.914 458 F CA 1.044 59.033 58.000 -0.019 0.000 0.948 458 F CB -2.091 36.900 39.000 -0.016 0.000 0.983 458 F HN 0.160 nan 8.300 nan 0.000 0.638 459 M N -3.247 116.414 119.600 0.101 0.000 2.049 459 M HA 0.097 4.576 4.480 -0.003 0.000 0.223 459 M C 0.839 177.158 176.300 0.031 0.000 1.356 459 M CA 0.569 55.913 55.300 0.074 0.000 1.017 459 M CB 0.666 33.310 32.600 0.074 0.000 1.639 459 M HN -0.063 nan 8.290 nan 0.000 0.583 460 T N 1.359 115.916 114.554 0.005 0.000 2.927 460 T HA 0.735 5.084 4.350 -0.003 0.000 0.281 460 T C -0.755 173.924 174.700 -0.034 0.000 0.998 460 T CA -0.479 61.616 62.100 -0.007 0.000 1.019 460 T CB 1.751 70.615 68.868 -0.008 0.000 1.061 460 T HN 0.300 nan 8.240 nan 0.000 0.518 461 A N 1.892 124.699 122.820 -0.022 0.000 2.437 461 A HA 0.603 4.921 4.320 -0.003 0.000 0.293 461 A C -1.371 176.209 177.584 -0.008 0.000 1.038 461 A CA -0.849 51.170 52.037 -0.030 0.000 0.708 461 A CB 1.158 20.152 19.000 -0.010 0.000 1.251 461 A HN 0.715 nan 8.150 nan 0.000 0.409 462 D N 2.946 123.322 120.400 -0.040 0.000 2.181 462 D HA 0.334 4.973 4.640 -0.003 0.000 0.248 462 D C 0.155 176.463 176.300 0.012 0.000 1.020 462 D CA 0.005 53.981 54.000 -0.041 0.000 0.891 462 D CB 1.113 41.816 40.800 -0.161 0.000 1.187 462 D HN 0.700 nan 8.370 nan 0.000 0.443 463 W N 0.621 121.911 121.300 -0.018 0.000 2.223 463 W HA 0.402 5.060 4.660 -0.003 0.000 0.334 463 W C -0.348 176.208 176.519 0.062 0.000 1.334 463 W CA -1.124 56.212 57.345 -0.014 0.000 1.246 463 W CB -0.344 29.073 29.460 -0.071 0.000 1.184 463 W HN 0.196 nan 8.180 nan 0.000 0.563 464 A N 4.556 127.527 122.820 0.251 0.000 2.488 464 A HA 0.200 4.519 4.320 -0.003 0.000 0.249 464 A C 0.348 178.002 177.584 0.117 0.000 1.083 464 A CA -0.457 51.650 52.037 0.117 0.000 0.768 464 A CB 0.051 19.160 19.000 0.181 0.000 1.017 464 A HN 0.598 nan 8.150 nan 0.000 0.496 465 R N 2.271 122.669 120.500 -0.170 0.000 3.701 465 R HA 0.332 4.670 4.340 -0.003 0.000 0.210 465 R C -0.350 175.945 176.300 -0.009 0.000 1.598 465 R CA 0.147 56.134 56.100 -0.189 0.000 1.427 465 R CB -0.863 29.264 30.300 -0.288 0.000 1.339 465 R HN 0.717 nan 8.270 nan 0.000 0.720 466 L N 1.761 123.038 121.223 0.089 0.000 2.466 466 L HA 0.366 4.704 4.340 -0.003 0.000 0.257 466 L C -1.589 175.311 176.870 0.051 0.000 1.189 466 L CA -2.006 52.859 54.840 0.042 0.000 0.813 466 L CB 0.393 42.484 42.059 0.053 0.000 1.118 466 L HN 0.199 nan 8.230 nan 0.000 0.471 467 P HA 0.089 nan 4.420 nan 0.000 0.271 467 P C 0.592 177.930 177.300 0.062 0.000 1.220 467 P CA -0.144 62.999 63.100 0.071 0.000 0.768 467 P CB 0.588 32.347 31.700 0.098 0.000 0.848 468 L N 1.633 122.882 121.223 0.043 0.000 2.131 468 L HA -0.164 4.174 4.340 -0.003 0.000 0.210 468 L C 2.218 179.068 176.870 -0.033 0.000 1.092 468 L CA 1.321 56.164 54.840 0.005 0.000 0.759 468 L CB -0.522 41.552 42.059 0.025 0.000 0.903 468 L HN 0.522 nan 8.230 nan 0.000 0.435 469 E N 0.631 120.827 120.200 -0.007 0.000 2.110 469 E HA -0.261 4.087 4.350 -0.003 0.000 0.193 469 E C 2.100 178.591 176.600 -0.181 0.000 0.988 469 E CA 1.367 57.743 56.400 -0.040 0.000 0.804 469 E CB -0.125 29.606 29.700 0.052 0.000 0.745 469 E HN 0.436 nan 8.360 nan 0.000 0.458 470 F N 1.237 120.964 119.950 -0.372 0.000 2.146 470 F HA -0.100 4.426 4.527 -0.003 0.000 0.298 470 F C 2.156 177.748 175.800 -0.347 0.000 1.096 470 F CA 1.073 58.718 58.000 -0.592 0.000 1.275 470 F CB -0.358 38.305 39.000 -0.562 0.000 1.008 470 F HN -0.043 nan 8.300 nan 0.000 0.480 471 L N 0.165 121.164 121.223 -0.373 0.000 2.083 471 L HA -0.221 4.117 4.340 -0.003 0.000 0.209 471 L C 2.195 178.837 176.870 -0.380 0.000 1.083 471 L CA 1.860 56.446 54.840 -0.424 0.000 0.752 471 L CB -0.910 40.983 42.059 -0.276 0.000 0.899 471 L HN 0.201 nan 8.230 nan 0.000 0.433 472 D N 0.123 120.359 120.400 -0.273 0.000 2.097 472 D HA -0.266 4.372 4.640 -0.003 0.000 0.195 472 D C 2.110 178.269 176.300 -0.235 0.000 0.989 472 D CA 1.396 55.278 54.000 -0.197 0.000 0.827 472 D CB 0.107 40.835 40.800 -0.121 0.000 0.966 472 D HN 0.283 nan 8.370 nan 0.000 0.456 473 E N -0.565 119.443 120.200 -0.319 0.000 2.077 473 E HA -0.207 4.142 4.350 -0.003 0.000 0.193 473 E C 1.970 178.374 176.600 -0.328 0.000 0.989 473 E CA 1.075 57.299 56.400 -0.292 0.000 0.800 473 E CB -0.206 29.287 29.700 -0.345 0.000 0.746 473 E HN 0.343 nan 8.360 nan 0.000 0.452 474 A N 1.114 123.617 122.820 -0.529 0.000 1.898 474 A HA -0.071 4.248 4.320 -0.003 0.000 0.216 474 A C 2.390 179.828 177.584 -0.244 0.000 1.181 474 A CA 1.731 53.526 52.037 -0.404 0.000 0.620 474 A CB -0.759 17.919 19.000 -0.537 0.000 0.819 474 A HN 0.417 nan 8.150 nan 0.000 0.442 475 A N -0.154 122.520 122.820 -0.243 0.000 1.877 475 A HA -0.158 4.160 4.320 -0.003 0.000 0.216 475 A C 2.268 179.784 177.584 -0.114 0.000 1.186 475 A CA 1.538 53.477 52.037 -0.163 0.000 0.620 475 A CB -0.463 18.451 19.000 -0.144 0.000 0.822 475 A HN 0.543 nan 8.150 nan 0.000 0.443 476 R N -1.300 119.133 120.500 -0.111 0.000 2.075 476 R HA -0.103 4.236 4.340 -0.003 0.000 0.232 476 R C 2.473 178.739 176.300 -0.057 0.000 1.126 476 R CA 1.523 57.580 56.100 -0.072 0.000 0.963 476 R CB -0.271 29.991 30.300 -0.062 0.000 0.858 476 R HN 0.426 nan 8.270 nan 0.000 0.435 477 R N 1.219 121.679 120.500 -0.067 0.000 2.081 477 R HA -0.053 4.286 4.340 -0.003 0.000 0.235 477 R C 1.979 178.262 176.300 -0.029 0.000 1.131 477 R CA 1.410 57.488 56.100 -0.038 0.000 0.960 477 R CB -0.420 29.860 30.300 -0.033 0.000 0.856 477 R HN 0.195 nan 8.270 nan 0.000 0.436 478 I N -0.161 120.381 120.570 -0.047 0.000 2.202 478 I HA -0.258 3.911 4.170 -0.003 0.000 0.242 478 I C 2.093 178.192 176.117 -0.030 0.000 1.091 478 I CA 1.851 63.128 61.300 -0.038 0.000 1.368 478 I CB -0.551 37.410 38.000 -0.065 0.000 1.058 478 I HN 0.391 nan 8.210 nan 0.000 0.410 479 T N -1.187 113.345 114.554 -0.036 0.000 2.915 479 T HA -0.210 4.138 4.350 -0.003 0.000 0.269 479 T C 1.931 176.623 174.700 -0.013 0.000 1.071 479 T CA 1.032 63.118 62.100 -0.023 0.000 1.132 479 T CB -0.340 68.512 68.868 -0.027 0.000 0.878 479 T HN 0.325 nan 8.240 nan 0.000 0.479 480 R N 0.880 121.371 120.500 -0.014 0.000 2.080 480 R HA 0.162 4.501 4.340 -0.003 0.000 0.222 480 R C 2.590 178.889 176.300 -0.001 0.000 1.107 480 R CA 0.512 56.608 56.100 -0.007 0.000 0.980 480 R CB 0.051 30.347 30.300 -0.007 0.000 0.879 480 R HN 0.312 nan 8.270 nan 0.000 0.439 481 R N -0.363 120.137 120.500 -0.000 0.000 2.254 481 R HA 0.139 4.477 4.340 -0.003 0.000 0.195 481 R C -0.077 176.226 176.300 0.005 0.000 0.957 481 R CA 0.333 56.436 56.100 0.005 0.000 1.024 481 R CB 0.976 31.281 30.300 0.008 0.000 0.952 481 R HN 0.023 nan 8.270 nan 0.000 0.484 482 V N 2.272 122.188 119.914 0.003 0.000 2.260 482 V HA 0.183 4.302 4.120 -0.003 0.000 0.263 482 V C -2.001 174.102 176.094 0.014 0.000 1.036 482 V CA -1.281 61.023 62.300 0.006 0.000 0.874 482 V CB 1.395 33.217 31.823 -0.002 0.000 1.116 482 V HN -0.072 nan 8.190 nan 0.000 0.454 483 P HA -0.230 nan 4.420 nan 0.000 0.218 483 P C 1.609 178.932 177.300 0.038 0.000 1.152 483 P CA 1.450 64.563 63.100 0.021 0.000 0.857 483 P CB 0.264 31.975 31.700 0.019 0.000 0.787 484 E N -0.419 119.818 120.200 0.061 0.000 2.265 484 E HA -0.122 4.226 4.350 -0.003 0.000 0.196 484 E C 0.795 177.481 176.600 0.143 0.000 0.996 484 E CA 0.716 57.187 56.400 0.119 0.000 0.832 484 E CB -0.753 29.054 29.700 0.177 0.000 0.756 484 E HN 0.348 nan 8.360 nan 0.000 0.491 485 I N 1.779 122.401 120.570 0.087 0.000 2.301 485 I HA 0.157 4.325 4.170 -0.003 0.000 0.292 485 I C 1.253 177.389 176.117 0.032 0.000 1.046 485 I CA -0.185 61.157 61.300 0.070 0.000 1.282 485 I CB 1.550 39.564 38.000 0.023 0.000 1.409 485 I HN -0.020 nan 8.210 nan 0.000 0.484 486 G N 6.302 115.119 108.800 0.028 0.000 2.887 486 G HA2 0.126 4.084 3.960 -0.003 0.000 0.211 486 G HA3 0.126 4.084 3.960 -0.003 0.000 0.211 486 G C 0.625 175.522 174.900 -0.005 0.000 1.152 486 G CA -0.026 45.077 45.100 0.005 0.000 0.769 486 G HN 0.511 nan 8.290 nan 0.000 0.541 487 R N -0.596 119.901 120.500 -0.004 0.000 2.566 487 R HA 0.500 4.839 4.340 -0.003 0.000 0.271 487 R C -2.054 174.229 176.300 -0.028 0.000 1.071 487 R CA -0.390 55.701 56.100 -0.016 0.000 0.915 487 R CB 2.377 32.671 30.300 -0.009 0.000 1.228 487 R HN -0.061 nan 8.270 nan 0.000 0.449 488 V N 4.691 124.579 119.914 -0.043 0.000 2.540 488 V HA 0.559 4.677 4.120 -0.003 0.000 0.302 488 V C -0.194 175.871 176.094 -0.048 0.000 1.035 488 V CA -0.668 61.591 62.300 -0.068 0.000 0.873 488 V CB 1.704 33.467 31.823 -0.100 0.000 0.992 488 V HN 0.583 nan 8.190 nan 0.000 0.428 489 V N 2.127 122.017 119.914 -0.038 0.000 3.074 489 V HA 0.731 4.849 4.120 -0.003 0.000 0.314 489 V C -1.547 174.584 176.094 0.063 0.000 1.117 489 V CA -0.956 61.350 62.300 0.010 0.000 1.014 489 V CB 2.199 34.038 31.823 0.025 0.000 1.057 489 V HN 0.703 nan 8.190 nan 0.000 0.438 490 Y N 1.254 121.514 120.300 -0.067 0.000 2.364 490 Y HA 0.593 5.142 4.550 -0.002 0.000 0.340 490 Y C -0.244 175.632 175.900 -0.041 0.000 0.975 490 Y CA -1.149 56.919 58.100 -0.053 0.000 1.089 490 Y CB 1.564 40.001 38.460 -0.038 0.000 1.192 490 Y HN 0.972 nan 8.280 nan 0.000 0.454 491 D N 5.403 125.533 120.400 -0.450 0.000 2.371 491 D HA 0.119 4.758 4.640 -0.003 0.000 0.256 491 D C 0.010 175.916 176.300 -0.657 0.000 1.193 491 D CA 0.414 54.219 54.000 -0.325 0.000 0.881 491 D CB 0.783 41.584 40.800 0.002 0.000 1.143 491 D HN 0.771 nan 8.370 nan 0.000 0.473 492 L N 3.046 123.894 121.223 -0.625 0.000 2.872 492 L HA 0.170 4.509 4.340 -0.003 0.000 0.245 492 L C 0.421 176.867 176.870 -0.706 0.000 1.211 492 L CA -0.102 54.072 54.840 -1.110 0.000 1.013 492 L CB 0.295 41.758 42.059 -0.993 0.000 1.326 492 L HN 0.209 nan 8.230 nan 0.000 0.525 493 T N -0.796 113.561 114.554 -0.328 0.000 2.749 493 T HA 0.394 4.743 4.350 -0.003 0.000 0.287 493 T C 0.421 175.139 174.700 0.031 0.000 0.970 493 T CA -0.254 61.766 62.100 -0.134 0.000 0.980 493 T CB 1.894 70.654 68.868 -0.179 0.000 0.924 493 T HN -0.010 nan 8.240 nan 0.000 0.456 494 S N 2.124 117.897 115.700 0.120 0.000 2.707 494 S HA 0.486 4.955 4.470 -0.003 0.000 0.276 494 S C 0.041 174.672 174.600 0.052 0.000 1.179 494 S CA -0.927 57.354 58.200 0.136 0.000 0.992 494 S CB 0.831 64.132 63.200 0.168 0.000 1.030 494 S HN 0.668 nan 8.310 nan 0.000 0.554 495 K N 2.365 122.790 120.400 0.042 0.000 2.483 495 K HA 0.375 4.694 4.320 -0.003 0.000 0.256 495 K C -2.747 173.866 176.600 0.021 0.000 0.961 495 K CA -2.137 54.162 56.287 0.020 0.000 0.873 495 K CB 1.137 33.647 32.500 0.016 0.000 1.107 495 K HN 0.292 nan 8.250 nan 0.000 0.432 496 P HA 0.156 nan 4.420 nan 0.000 0.275 496 P C -2.254 175.056 177.300 0.017 0.000 1.266 496 P CA -1.052 62.056 63.100 0.014 0.000 0.793 496 P CB 0.658 32.368 31.700 0.016 0.000 1.074 497 P HA 0.120 nan 4.420 nan 0.000 0.251 497 P C 0.330 177.608 177.300 -0.037 0.000 1.223 497 P CA 0.566 63.655 63.100 -0.017 0.000 0.796 497 P CB 0.330 32.016 31.700 -0.024 0.000 1.068 498 A N 0.335 123.127 122.820 -0.048 0.000 2.282 498 A HA 0.641 4.959 4.320 -0.003 0.000 0.324 498 A C 0.315 177.873 177.584 -0.045 0.000 1.119 498 A CA -0.228 51.764 52.037 -0.075 0.000 0.880 498 A CB 0.230 19.148 19.000 -0.138 0.000 1.294 498 A HN 0.142 nan 8.150 nan 0.000 0.493 499 T N -1.428 113.096 114.554 -0.049 0.000 2.874 499 T HA 0.499 4.848 4.350 -0.003 0.000 0.281 499 T C 1.154 175.865 174.700 0.018 0.000 0.994 499 T CA -0.388 61.705 62.100 -0.010 0.000 1.015 499 T CB 0.510 69.376 68.868 -0.003 0.000 1.028 499 T HN 0.353 nan 8.240 nan 0.000 0.523 500 I N -0.242 120.354 120.570 0.044 0.000 2.202 500 I HA -0.020 4.149 4.170 -0.003 0.000 0.242 500 I C 1.430 177.634 176.117 0.146 0.000 1.091 500 I CA 1.014 62.360 61.300 0.077 0.000 1.368 500 I CB -0.130 37.901 38.000 0.051 0.000 1.058 500 I HN 0.629 nan 8.210 nan 0.000 0.410 501 E N -0.161 120.112 120.200 0.122 0.000 2.373 501 E HA -0.071 4.277 4.350 -0.003 0.000 0.263 501 E C 0.160 176.926 176.600 0.277 0.000 1.073 501 E CA -0.209 56.289 56.400 0.165 0.000 0.894 501 E CB 0.754 30.495 29.700 0.068 0.000 1.008 501 E HN 0.196 nan 8.360 nan 0.000 0.420 502 W N 1.053 122.335 121.300 -0.030 0.000 2.658 502 W HA -0.010 4.649 4.660 -0.002 0.000 0.263 502 W C 1.062 177.565 176.519 -0.026 0.000 1.274 502 W CA 0.294 57.622 57.345 -0.030 0.000 1.343 502 W CB 0.402 29.845 29.460 -0.029 0.000 1.106 502 W HN 0.560 nan 8.180 nan 0.000 0.615 503 E N 0.000 120.309 120.200 0.182 0.000 2.725 503 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 503 E CA 0.000 56.455 56.400 0.092 0.000 0.976 503 E CB 0.000 29.756 29.700 0.093 0.000 0.812 503 E HN 0.000 nan 8.360 nan 0.000 0.440