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 2vrt_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKRMLINATQ QEELRVALVD GQRLYDLDIE SPXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXFI SLAGSYLVLM PNNPRAGGIS RRIEGDXXXE DATA SEQUENCE LKEALASLEL PEGMGLIVRT AGVGKSAEAL QWDLSFRLKH WEAIKKAAES DATA SEQUENCE RPAPFLIHQX XNVIVRAFRD YLRQDIGEIL IDNPKVLELA RQHIAALGRP DATA SEQUENCE DFSSKIKLYT GEIPLFSHYQ IESQIESAFQ REVRLPSGGS IVIDSTEALT DATA SEQUENCE AIDINSAXXX XXGDIEETAF NTNLEAADEI ARQLRLRDLG GLIVIDFIDM DATA SEQUENCE TPVRHQRAVE NRLREAVRQD RARIQISHIS RFGLLEMSRQ RLSXXLGESS DATA SEQUENCE HHVCPRCSGT GTVRDNESLS LSILRLIEEE ALKENTQEVH AIVPVPIASY DATA SEQUENCE LLNEKRSAVN AIETRQDGVR CVIVPNDQME TPHYHVLRVR KGEETPTLSY DATA SEQUENCE MLPKLHEEA 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 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.328 55.300 0.046 0.000 0.988 1 M CB 0.000 32.637 32.600 0.061 0.000 1.302 2 K N 4.178 124.614 120.400 0.060 0.000 2.248 2 K HA 0.772 5.089 4.320 -0.005 0.000 0.281 2 K C -0.962 175.695 176.600 0.095 0.000 1.054 2 K CA -0.311 56.037 56.287 0.102 0.000 0.903 2 K CB 0.835 33.408 32.500 0.122 0.000 1.077 2 K HN 0.798 nan 8.250 nan 0.000 0.474 3 R N 1.514 122.047 120.500 0.056 0.000 2.740 3 R HA 0.513 4.850 4.340 -0.005 0.000 0.282 3 R C -0.482 175.797 176.300 -0.034 0.000 0.969 3 R CA -0.877 55.220 56.100 -0.006 0.000 0.918 3 R CB 2.069 32.297 30.300 -0.120 0.000 1.175 3 R HN 0.751 nan 8.270 nan 0.000 0.464 4 M N 4.200 123.803 119.600 0.005 0.000 2.113 4 M HA 0.354 4.831 4.480 -0.005 0.000 0.352 4 M C -1.504 174.777 176.300 -0.032 0.000 1.170 4 M CA -0.489 54.803 55.300 -0.014 0.000 1.053 4 M CB 0.628 33.283 32.600 0.091 0.000 1.601 4 M HN 0.470 nan 8.290 nan 0.000 0.459 5 L N 6.967 128.137 121.223 -0.088 0.000 2.305 5 L HA 0.545 4.882 4.340 -0.005 0.000 0.284 5 L C -0.888 176.076 176.870 0.157 0.000 1.013 5 L CA -0.547 54.285 54.840 -0.013 0.000 0.819 5 L CB 1.552 43.527 42.059 -0.141 0.000 1.227 5 L HN 0.698 nan 8.230 nan 0.000 0.417 6 I N 3.469 124.127 120.570 0.147 0.000 2.359 6 I HA 0.203 4.371 4.170 -0.005 0.000 0.284 6 I C -0.030 176.103 176.117 0.027 0.000 1.018 6 I CA -0.162 61.198 61.300 0.100 0.000 1.173 6 I CB 1.239 39.266 38.000 0.045 0.000 1.326 6 I HN 0.653 nan 8.210 nan 0.000 0.462 7 N N 5.953 124.567 118.700 -0.143 0.000 2.420 7 N HA 0.403 5.140 4.740 -0.005 0.000 0.249 7 N C -0.017 175.344 175.510 -0.248 0.000 1.033 7 N CA -0.022 52.795 53.050 -0.388 0.000 0.944 7 N CB 1.317 39.094 38.487 -1.183 0.000 1.113 7 N HN 0.755 nan 8.380 nan 0.000 0.502 8 A N 2.739 125.479 122.820 -0.135 0.000 2.610 8 A HA 0.093 4.410 4.320 -0.005 0.000 0.291 8 A C 1.362 178.907 177.584 -0.065 0.000 1.116 8 A CA -0.271 51.712 52.037 -0.089 0.000 0.963 8 A CB -0.311 18.659 19.000 -0.050 0.000 1.220 8 A HN 0.743 nan 8.150 nan 0.000 0.530 9 T N -3.587 110.921 114.554 -0.076 0.000 2.951 9 T HA 0.231 4.578 4.350 -0.005 0.000 0.268 9 T C 1.025 175.696 174.700 -0.050 0.000 1.073 9 T CA 1.460 63.532 62.100 -0.047 0.000 1.134 9 T CB -0.482 68.363 68.868 -0.038 0.000 0.884 9 T HN 0.863 nan 8.240 nan 0.000 0.479 10 Q N 0.425 120.183 119.800 -0.070 0.000 2.290 10 Q HA 0.730 5.068 4.340 -0.005 0.000 0.259 10 Q C 1.425 177.395 176.000 -0.051 0.000 0.941 10 Q CA -0.187 55.580 55.803 -0.059 0.000 0.912 10 Q CB 0.479 29.174 28.738 -0.071 0.000 1.244 10 Q HN 0.674 nan 8.270 nan 0.000 0.441 11 Q N 0.558 120.335 119.800 -0.037 0.000 2.167 11 Q HA 0.040 4.378 4.340 -0.005 0.000 0.202 11 Q C 1.829 177.812 176.000 -0.029 0.000 0.970 11 Q CA 2.175 57.960 55.803 -0.030 0.000 0.855 11 Q CB -0.504 28.221 28.738 -0.022 0.000 0.911 11 Q HN 1.272 nan 8.270 nan 0.000 0.438 12 E N -0.248 119.934 120.200 -0.030 0.000 2.479 12 E HA 0.458 4.805 4.350 -0.005 0.000 0.193 12 E C 0.656 177.240 176.600 -0.026 0.000 1.049 12 E CA 0.961 57.346 56.400 -0.025 0.000 0.870 12 E CB 0.007 29.693 29.700 -0.023 0.000 0.944 12 E HN 1.045 nan 8.360 nan 0.000 0.492 13 E N 0.015 120.194 120.200 -0.036 0.000 2.551 13 E HA 0.543 4.891 4.350 -0.005 0.000 0.321 13 E C -1.012 175.554 176.600 -0.057 0.000 0.975 13 E CA -0.636 55.742 56.400 -0.035 0.000 0.784 13 E CB 0.250 29.932 29.700 -0.029 0.000 1.493 13 E HN 0.431 nan 8.360 nan 0.000 0.385 14 L N 2.644 123.836 121.223 -0.051 0.000 2.265 14 L HA 0.657 4.994 4.340 -0.005 0.000 0.288 14 L C -0.035 176.799 176.870 -0.060 0.000 1.058 14 L CA -0.522 54.277 54.840 -0.068 0.000 0.809 14 L CB 0.787 42.809 42.059 -0.061 0.000 1.179 14 L HN 0.590 nan 8.230 nan 0.000 0.429 15 R N 4.397 124.848 120.500 -0.081 0.000 2.562 15 R HA 0.747 5.084 4.340 -0.005 0.000 0.298 15 R C -1.450 174.894 176.300 0.074 0.000 0.961 15 R CA -0.946 55.153 56.100 -0.001 0.000 0.881 15 R CB 2.221 32.515 30.300 -0.010 0.000 1.159 15 R HN 0.430 nan 8.270 nan 0.000 0.450 16 V N 1.696 121.647 119.914 0.062 0.000 2.483 16 V HA 0.638 4.755 4.120 -0.005 0.000 0.297 16 V C -0.610 175.435 176.094 -0.081 0.000 1.027 16 V CA -0.796 61.499 62.300 -0.009 0.000 0.855 16 V CB 1.716 33.445 31.823 -0.157 0.000 0.995 16 V HN 0.931 nan 8.190 nan 0.000 0.424 17 A N 4.057 126.811 122.820 -0.111 0.000 2.335 17 A HA 0.899 5.216 4.320 -0.005 0.000 0.304 17 A C -0.407 176.975 177.584 -0.337 0.000 1.118 17 A CA -0.455 51.404 52.037 -0.297 0.000 0.757 17 A CB 1.404 20.102 19.000 -0.503 0.000 1.188 17 A HN 1.627 nan 8.150 nan 0.000 0.460 18 L N 2.211 123.163 121.223 -0.452 0.000 2.278 18 L HA 0.715 5.053 4.340 -0.005 0.000 0.287 18 L C -0.320 176.213 176.870 -0.563 0.000 1.072 18 L CA -0.525 53.995 54.840 -0.532 0.000 0.819 18 L CB 0.219 41.794 42.059 -0.807 0.000 1.176 18 L HN 0.662 nan 8.230 nan 0.000 0.435 19 V N 2.992 122.799 119.914 -0.179 0.000 2.483 19 V HA 0.397 4.514 4.120 -0.005 0.000 0.297 19 V C -0.455 175.750 176.094 0.185 0.000 1.027 19 V CA -0.889 61.405 62.300 -0.010 0.000 0.855 19 V CB 1.675 33.383 31.823 -0.191 0.000 0.995 19 V HN 0.936 nan 8.190 nan 0.000 0.424 20 D N 3.771 124.345 120.400 0.290 0.000 2.380 20 D HA 0.458 5.095 4.640 -0.005 0.000 0.230 20 D C 1.031 177.373 176.300 0.070 0.000 1.154 20 D CA 1.448 55.517 54.000 0.116 0.000 0.859 20 D CB 1.344 42.117 40.800 -0.045 0.000 1.045 20 D HN 0.833 nan 8.370 nan 0.000 0.495 21 G N 3.820 112.662 108.800 0.070 0.000 2.677 21 G HA2 -0.437 3.520 3.960 -0.005 0.000 0.321 21 G HA3 -0.437 3.520 3.960 -0.005 0.000 0.321 21 G C 0.774 175.746 174.900 0.121 0.000 1.181 21 G CA 1.179 46.330 45.100 0.084 0.000 0.965 21 G HN 0.827 nan 8.290 nan 0.000 0.548 22 Q N -0.264 119.587 119.800 0.084 0.000 2.171 22 Q HA 0.720 5.057 4.340 -0.005 0.000 0.218 22 Q C 1.337 177.363 176.000 0.043 0.000 0.822 22 Q CA 1.689 57.542 55.803 0.083 0.000 0.987 22 Q CB 0.076 28.841 28.738 0.045 0.000 1.144 22 Q HN 2.058 nan 8.270 nan 0.000 0.494 23 R N 0.667 121.196 120.500 0.048 0.000 2.202 23 R HA 0.699 5.036 4.340 -0.005 0.000 0.334 23 R C -0.082 176.268 176.300 0.082 0.000 1.036 23 R CA -0.481 55.649 56.100 0.050 0.000 0.878 23 R CB -0.320 30.006 30.300 0.043 0.000 1.067 23 R HN 0.611 nan 8.270 nan 0.000 0.457 24 L N 3.442 124.681 121.223 0.026 0.000 2.455 24 L HA 0.301 4.639 4.340 -0.005 0.000 0.272 24 L C 0.544 177.460 176.870 0.077 0.000 1.174 24 L CA 0.539 55.367 54.840 -0.019 0.000 0.869 24 L CB 0.620 42.626 42.059 -0.088 0.000 1.130 24 L HN 0.815 nan 8.230 nan 0.000 0.474 25 Y N 0.789 121.050 120.300 -0.065 0.000 2.610 25 Y HA 0.555 5.102 4.550 -0.005 0.000 0.254 25 Y C -0.351 175.531 175.900 -0.029 0.000 1.110 25 Y CA -0.788 57.289 58.100 -0.038 0.000 1.238 25 Y CB 0.395 38.842 38.460 -0.023 0.000 1.322 25 Y HN 0.519 nan 8.280 nan 0.000 0.547 26 D N 0.897 121.046 120.400 -0.419 0.000 2.663 26 D HA 0.446 5.083 4.640 -0.005 0.000 0.233 26 D C -2.263 173.848 176.300 -0.314 0.000 1.240 26 D CA -0.256 53.555 54.000 -0.314 0.000 0.774 26 D CB 2.831 43.432 40.800 -0.332 0.000 1.443 26 D HN 0.184 nan 8.370 nan 0.000 0.441 27 L N 2.161 123.247 121.223 -0.229 0.000 2.493 27 L HA 0.526 4.864 4.340 -0.005 0.000 0.265 27 L C -1.867 174.899 176.870 -0.174 0.000 0.954 27 L CA -0.333 54.390 54.840 -0.194 0.000 0.844 27 L CB 2.011 43.996 42.059 -0.123 0.000 1.302 27 L HN 0.229 nan 8.230 nan 0.000 0.405 28 D N 4.633 124.929 120.400 -0.174 0.000 2.649 28 D HA 0.576 5.214 4.640 -0.005 0.000 0.249 28 D C -1.323 174.936 176.300 -0.067 0.000 1.112 28 D CA -0.083 53.831 54.000 -0.142 0.000 0.850 28 D CB 2.196 42.856 40.800 -0.233 0.000 1.399 28 D HN 0.528 nan 8.370 nan 0.000 0.503 29 I N 2.184 122.732 120.570 -0.036 0.000 2.534 29 I HA 0.282 4.449 4.170 -0.005 0.000 0.288 29 I C -0.429 175.682 176.117 -0.009 0.000 1.077 29 I CA -0.557 60.742 61.300 -0.002 0.000 1.051 29 I CB 2.443 40.471 38.000 0.047 0.000 1.234 29 I HN 0.160 nan 8.210 nan 0.000 0.425 30 E N 3.899 124.090 120.200 -0.015 0.000 2.275 30 E HA 0.453 4.800 4.350 -0.005 0.000 0.270 30 E C -1.575 175.016 176.600 -0.014 0.000 0.882 30 E CA -0.371 56.018 56.400 -0.017 0.000 0.758 30 E CB 2.347 32.028 29.700 -0.031 0.000 1.195 30 E HN 0.477 nan 8.360 nan 0.000 0.419 31 S N 3.875 119.572 115.700 -0.006 0.000 2.472 31 S HA 0.565 5.032 4.470 -0.005 0.000 0.303 31 S C -1.954 172.641 174.600 -0.007 0.000 1.099 31 S CA -1.299 56.897 58.200 -0.007 0.000 1.077 31 S CB 0.849 64.049 63.200 0.000 0.000 1.031 31 S HN 0.452 nan 8.310 nan 0.000 0.487 120 I N -0.552 120.066 120.570 0.080 0.000 3.339 120 I HA 0.714 4.881 4.170 -0.005 0.000 0.318 120 I C -1.124 175.000 176.117 0.011 0.000 1.300 120 I CA -0.246 61.032 61.300 -0.038 0.000 0.906 120 I CB 1.713 39.683 38.000 -0.051 0.000 1.317 120 I HN 0.182 nan 8.210 nan 0.000 0.492 121 S N 0.676 116.362 115.700 -0.024 0.000 2.656 121 S HA 0.625 5.092 4.470 -0.005 0.000 0.273 121 S C -1.043 173.534 174.600 -0.039 0.000 1.168 121 S CA -1.030 57.135 58.200 -0.058 0.000 0.817 121 S CB 1.540 64.682 63.200 -0.097 0.000 1.146 121 S HN 0.740 nan 8.310 nan 0.000 0.475 122 L N 1.926 123.119 121.223 -0.049 0.000 2.407 122 L HA 0.508 4.845 4.340 -0.005 0.000 0.282 122 L C 0.635 177.473 176.870 -0.052 0.000 1.110 122 L CA -0.402 54.410 54.840 -0.047 0.000 0.863 122 L CB -0.022 42.031 42.059 -0.010 0.000 1.207 122 L HN 0.863 nan 8.230 nan 0.000 0.454 123 A N 3.373 126.155 122.820 -0.063 0.000 2.309 123 A HA 0.672 4.990 4.320 -0.005 0.000 0.290 123 A C 0.523 178.065 177.584 -0.069 0.000 1.206 123 A CA 0.003 52.005 52.037 -0.058 0.000 0.850 123 A CB 0.768 19.733 19.000 -0.059 0.000 1.118 123 A HN 0.773 nan 8.150 nan 0.000 0.523 124 G N 0.252 109.016 108.800 -0.060 0.000 2.971 124 G HA2 0.445 4.402 3.960 -0.005 0.000 0.235 124 G HA3 0.445 4.402 3.960 -0.005 0.000 0.235 124 G C 0.842 175.646 174.900 -0.159 0.000 1.351 124 G CA 0.349 45.395 45.100 -0.090 0.000 1.039 124 G HN 0.573 nan 8.290 nan 0.000 0.563 125 S N -1.158 114.363 115.700 -0.298 0.000 2.387 125 S HA -0.013 4.454 4.470 -0.005 0.000 0.226 125 S C 1.541 175.871 174.600 -0.451 0.000 1.026 125 S CA 1.282 59.175 58.200 -0.511 0.000 0.972 125 S CB -0.254 62.411 63.200 -0.893 0.000 0.814 125 S HN 0.525 nan 8.310 nan 0.000 0.477 126 Y N -0.172 120.121 120.300 -0.012 0.000 2.467 126 Y HA 0.531 5.078 4.550 -0.005 0.000 0.259 126 Y C 0.311 176.213 175.900 0.004 0.000 1.084 126 Y CA -0.598 57.499 58.100 -0.004 0.000 1.275 126 Y CB 0.346 38.812 38.460 0.008 0.000 1.208 126 Y HN 0.017 nan 8.280 nan 0.000 0.511 127 L N 0.517 121.814 121.223 0.124 0.000 2.408 127 L HA 0.625 4.963 4.340 -0.005 0.000 0.268 127 L C -1.210 175.677 176.870 0.029 0.000 0.986 127 L CA -1.131 53.760 54.840 0.084 0.000 0.820 127 L CB 2.804 44.929 42.059 0.111 0.000 1.303 127 L HN -0.395 nan 8.230 nan 0.000 0.411 128 V N 3.471 123.392 119.914 0.010 0.000 2.311 128 V HA 0.276 4.394 4.120 -0.005 0.000 0.275 128 V C -0.117 175.961 176.094 -0.026 0.000 1.022 128 V CA -0.519 61.771 62.300 -0.017 0.000 0.830 128 V CB 1.441 33.247 31.823 -0.028 0.000 1.012 128 V HN 0.435 nan 8.190 nan 0.000 0.452 129 L N 6.875 128.077 121.223 -0.035 0.000 2.319 129 L HA 0.455 4.792 4.340 -0.005 0.000 0.280 129 L C 0.181 176.975 176.870 -0.126 0.000 1.099 129 L CA 0.468 55.269 54.840 -0.066 0.000 0.828 129 L CB 0.862 42.890 42.059 -0.052 0.000 1.150 129 L HN 0.558 nan 8.230 nan 0.000 0.442 130 M N 8.194 127.710 119.600 -0.140 0.000 2.480 130 M HA 0.293 4.770 4.480 -0.005 0.000 0.320 130 M C -1.847 174.297 176.300 -0.261 0.000 1.141 130 M CA -1.600 53.590 55.300 -0.184 0.000 1.102 130 M CB 0.752 33.281 32.600 -0.118 0.000 1.249 130 M HN 0.381 nan 8.290 nan 0.000 0.446 131 P HA -0.071 nan 4.420 nan 0.000 0.233 131 P C 0.895 177.932 177.300 -0.438 0.000 1.167 131 P CA 1.125 63.861 63.100 -0.605 0.000 0.770 131 P CB 0.278 31.066 31.700 -1.521 0.000 0.837 132 N N 0.794 119.269 118.700 -0.375 0.000 2.251 132 N HA -0.038 4.699 4.740 -0.005 0.000 0.181 132 N C 0.479 175.943 175.510 -0.077 0.000 1.019 132 N CA 0.674 53.617 53.050 -0.177 0.000 0.862 132 N CB -0.116 38.285 38.487 -0.143 0.000 0.992 132 N HN 0.245 nan 8.380 nan 0.000 0.429 133 N N -0.943 117.707 118.700 -0.084 0.000 2.225 133 N HA 0.286 5.023 4.740 -0.005 0.000 0.298 133 N C -2.756 172.728 175.510 -0.044 0.000 1.076 133 N CA -1.362 51.661 53.050 -0.045 0.000 0.792 133 N CB 2.662 41.130 38.487 -0.031 0.000 1.498 133 N HN -0.151 nan 8.380 nan 0.000 0.474 134 P HA 0.140 nan 4.420 nan 0.000 0.245 134 P C 1.241 178.532 177.300 -0.016 0.000 1.203 134 P CA 0.351 63.440 63.100 -0.020 0.000 0.792 134 P CB 0.568 32.263 31.700 -0.008 0.000 0.997 135 R N 0.398 120.889 120.500 -0.015 0.000 2.127 135 R HA -0.016 4.321 4.340 -0.005 0.000 0.238 135 R C 0.756 177.046 176.300 -0.016 0.000 1.134 135 R CA 0.973 57.066 56.100 -0.013 0.000 0.975 135 R CB -0.478 29.815 30.300 -0.011 0.000 0.865 135 R HN 0.123 nan 8.270 nan 0.000 0.447 136 A N -0.311 122.495 122.820 -0.023 0.000 2.302 136 A HA 0.616 4.934 4.320 -0.005 0.000 0.285 136 A C -0.016 177.555 177.584 -0.022 0.000 1.105 136 A CA 0.221 52.244 52.037 -0.024 0.000 0.816 136 A CB 1.187 20.168 19.000 -0.033 0.000 1.067 136 A HN 0.472 nan 8.150 nan 0.000 0.489 137 G N -1.255 107.534 108.800 -0.018 0.000 2.337 137 G HA2 0.698 4.655 3.960 -0.005 0.000 0.298 137 G HA3 0.698 4.655 3.960 -0.005 0.000 0.298 137 G C -0.068 174.826 174.900 -0.009 0.000 1.335 137 G CA 0.551 45.643 45.100 -0.014 0.000 0.875 137 G HN 2.687 nan 8.290 nan 0.000 0.579 138 G N -1.136 107.661 108.800 -0.004 0.000 2.255 138 G HA2 0.478 4.435 3.960 -0.005 0.000 0.216 138 G HA3 0.478 4.435 3.960 -0.005 0.000 0.216 138 G C -0.346 174.554 174.900 0.000 0.000 1.307 138 G CA 0.261 45.359 45.100 -0.002 0.000 1.162 138 G HN 2.153 nan 8.290 nan 0.000 0.494 139 I N -0.843 119.726 120.570 -0.000 0.000 2.648 139 I HA 0.761 4.928 4.170 -0.005 0.000 0.304 139 I C 0.691 176.808 176.117 0.000 0.000 1.009 139 I CA -0.389 60.912 61.300 0.002 0.000 1.114 139 I CB 2.078 40.078 38.000 0.000 0.000 1.293 139 I HN 0.929 nan 8.210 nan 0.000 0.449 140 S N 2.856 118.558 115.700 0.003 0.000 2.566 140 S HA 0.216 4.683 4.470 -0.005 0.000 0.280 140 S C 1.507 176.106 174.600 -0.002 0.000 1.343 140 S CA 0.118 58.319 58.200 0.001 0.000 1.036 140 S CB 1.112 64.315 63.200 0.004 0.000 0.866 140 S HN 0.997 nan 8.310 nan 0.000 0.526 141 R N 2.258 122.756 120.500 -0.004 0.000 2.103 141 R HA -0.121 4.216 4.340 -0.005 0.000 0.242 141 R C 1.682 177.980 176.300 -0.003 0.000 1.142 141 R CA 1.838 57.935 56.100 -0.005 0.000 0.960 141 R CB -1.299 28.997 30.300 -0.006 0.000 0.858 141 R HN 0.865 nan 8.270 nan 0.000 0.439 142 R N 1.531 122.030 120.500 -0.003 0.000 4.792 142 R HA 0.228 4.565 4.340 -0.005 0.000 0.205 142 R C 0.008 176.308 176.300 -0.001 0.000 1.875 142 R CA 0.006 56.105 56.100 -0.002 0.000 1.588 142 R CB -0.962 29.337 30.300 -0.002 0.000 1.401 142 R HN 0.696 nan 8.270 nan 0.000 0.834 143 I N -1.393 119.176 120.570 -0.001 0.000 2.282 143 I HA 0.310 4.477 4.170 -0.005 0.000 0.290 143 I C -0.340 175.776 176.117 -0.001 0.000 1.090 143 I CA -0.888 60.412 61.300 -0.001 0.000 1.231 143 I CB 0.616 38.615 38.000 -0.001 0.000 1.434 143 I HN -0.169 nan 8.210 nan 0.000 0.487 144 E N 4.197 124.396 120.200 -0.001 0.000 2.371 144 E HA 0.249 4.596 4.350 -0.005 0.000 0.257 144 E C 1.294 177.894 176.600 -0.000 0.000 1.134 144 E CA -0.300 56.101 56.400 0.000 0.000 0.919 144 E CB 1.269 30.970 29.700 0.001 0.000 1.025 144 E HN 0.721 nan 8.360 nan 0.000 0.438 145 G N 1.399 110.199 108.800 0.001 0.000 2.653 145 G HA2 -0.148 3.809 3.960 -0.005 0.000 0.212 145 G HA3 -0.148 3.809 3.960 -0.005 0.000 0.212 145 G C 0.387 175.287 174.900 0.001 0.000 1.138 145 G CA 0.114 45.214 45.100 0.001 0.000 0.782 145 G HN 0.325 nan 8.290 nan 0.000 0.535 151 L N -0.103 121.110 121.223 -0.016 0.000 2.129 151 L HA 0.187 4.524 4.340 -0.005 0.000 0.212 151 L C 2.939 179.804 176.870 -0.008 0.000 1.087 151 L CA 3.662 58.492 54.840 -0.017 0.000 0.757 151 L CB -1.958 40.090 42.059 -0.018 0.000 0.896 151 L HN 1.088 nan 8.230 nan 0.000 0.434 152 K N -0.033 120.363 120.400 -0.006 0.000 2.360 152 K HA 0.042 4.359 4.320 -0.005 0.000 0.201 152 K C 2.093 178.692 176.600 -0.002 0.000 1.046 152 K CA 2.275 58.560 56.287 -0.003 0.000 0.945 152 K CB -1.263 31.235 32.500 -0.003 0.000 0.750 152 K HN 1.024 nan 8.250 nan 0.000 0.464 153 E N -0.525 119.672 120.200 -0.004 0.000 2.307 153 E HA 0.520 4.867 4.350 -0.005 0.000 0.195 153 E C 2.275 178.875 176.600 -0.001 0.000 0.975 153 E CA 0.871 57.270 56.400 -0.002 0.000 0.878 153 E CB -0.314 29.384 29.700 -0.003 0.000 0.845 153 E HN 0.733 nan 8.360 nan 0.000 0.488 154 A N 0.510 123.328 122.820 -0.004 0.000 2.016 154 A HA 0.365 4.682 4.320 -0.005 0.000 0.217 154 A C 2.712 180.300 177.584 0.007 0.000 1.162 154 A CA 1.855 53.891 52.037 -0.002 0.000 0.662 154 A CB -0.716 18.276 19.000 -0.014 0.000 0.812 154 A HN 1.149 nan 8.150 nan 0.000 0.450 155 L N -1.158 120.068 121.223 0.006 0.000 2.056 155 L HA 0.264 4.602 4.340 -0.005 0.000 0.207 155 L C 2.807 179.685 176.870 0.013 0.000 1.078 155 L CA 2.452 57.299 54.840 0.012 0.000 0.749 155 L CB -2.038 40.026 42.059 0.009 0.000 0.901 155 L HN 0.624 nan 8.230 nan 0.000 0.433 156 A N -0.254 122.572 122.820 0.010 0.000 2.119 156 A HA 0.012 4.330 4.320 -0.005 0.000 0.217 156 A C 2.682 180.275 177.584 0.014 0.000 1.153 156 A CA 1.652 53.695 52.037 0.011 0.000 0.692 156 A CB -0.624 18.380 19.000 0.007 0.000 0.799 156 A HN 1.138 nan 8.150 nan 0.000 0.458 157 S N -1.199 114.510 115.700 0.015 0.000 2.496 157 S HA 0.356 4.824 4.470 -0.005 0.000 0.224 157 S C 0.874 175.490 174.600 0.026 0.000 0.996 157 S CA 0.475 58.686 58.200 0.018 0.000 0.927 157 S CB -1.272 61.937 63.200 0.016 0.000 0.774 157 S HN 1.005 nan 8.310 nan 0.000 0.524 158 L N 1.115 122.356 121.223 0.030 0.000 2.452 158 L HA 0.859 5.196 4.340 -0.005 0.000 0.267 158 L C 0.895 177.786 176.870 0.034 0.000 1.188 158 L CA 0.002 54.866 54.840 0.040 0.000 0.821 158 L CB -1.153 40.935 42.059 0.047 0.000 1.102 158 L HN 0.598 nan 8.230 nan 0.000 0.470 159 E N 2.671 122.894 120.200 0.038 0.000 2.464 159 E HA 0.626 4.973 4.350 -0.005 0.000 0.260 159 E C 0.060 176.679 176.600 0.032 0.000 1.318 159 E CA 0.151 56.569 56.400 0.031 0.000 1.571 159 E CB -0.509 29.209 29.700 0.029 0.000 1.525 159 E HN 2.345 nan 8.360 nan 0.000 0.449 160 L N 0.663 121.904 121.223 0.030 0.000 2.462 160 L HA 0.579 4.916 4.340 -0.005 0.000 0.272 160 L C -1.493 175.394 176.870 0.027 0.000 1.166 160 L CA -1.431 53.425 54.840 0.028 0.000 0.880 160 L CB -0.347 41.724 42.059 0.019 0.000 1.142 160 L HN 0.348 nan 8.230 nan 0.000 0.473 161 P HA 0.403 nan 4.420 nan 0.000 0.268 161 P C 1.293 178.612 177.300 0.032 0.000 1.208 161 P CA 0.599 63.724 63.100 0.041 0.000 0.777 161 P CB 0.491 32.230 31.700 0.066 0.000 0.875 162 E N 1.764 121.982 120.200 0.031 0.000 2.033 162 E HA -0.155 4.192 4.350 -0.005 0.000 0.199 162 E C 1.960 178.572 176.600 0.020 0.000 1.011 162 E CA 1.885 58.300 56.400 0.024 0.000 0.815 162 E CB -1.701 28.013 29.700 0.024 0.000 0.755 162 E HN 0.690 nan 8.360 nan 0.000 0.451 163 G N 0.503 109.320 108.800 0.029 0.000 3.332 163 G HA2 0.392 4.350 3.960 -0.005 0.000 0.242 163 G HA3 0.392 4.350 3.960 -0.005 0.000 0.242 163 G C 0.544 175.446 174.900 0.004 0.000 1.276 163 G CA 0.462 45.577 45.100 0.024 0.000 0.988 163 G HN 0.623 nan 8.290 nan 0.000 0.517 164 M N -1.267 118.327 119.600 -0.010 0.000 2.378 164 M HA 0.693 5.170 4.480 -0.005 0.000 0.289 164 M C -0.265 176.011 176.300 -0.041 0.000 1.136 164 M CA -0.911 54.360 55.300 -0.049 0.000 0.917 164 M CB 1.970 34.520 32.600 -0.083 0.000 1.669 164 M HN -0.072 nan 8.290 nan 0.000 0.461 165 G N 2.735 111.502 108.800 -0.054 0.000 2.552 165 G HA2 0.909 4.866 3.960 -0.005 0.000 0.324 165 G HA3 0.909 4.866 3.960 -0.005 0.000 0.324 165 G C -1.213 173.661 174.900 -0.044 0.000 1.217 165 G CA -1.138 43.939 45.100 -0.038 0.000 0.989 165 G HN 1.121 nan 8.290 nan 0.000 0.490 166 L N -1.954 119.254 121.223 -0.025 0.000 2.582 166 L HA 0.769 5.106 4.340 -0.005 0.000 0.257 166 L C -1.632 175.234 176.870 -0.007 0.000 0.974 166 L CA -1.154 53.675 54.840 -0.018 0.000 0.851 166 L CB 2.044 44.102 42.059 -0.003 0.000 1.424 166 L HN 0.416 nan 8.230 nan 0.000 0.412 167 I N 2.174 122.742 120.570 -0.005 0.000 2.404 167 I HA 0.433 4.601 4.170 -0.005 0.000 0.293 167 I C -0.126 176.002 176.117 0.018 0.000 0.992 167 I CA -1.134 60.167 61.300 0.002 0.000 1.149 167 I CB 2.144 40.140 38.000 -0.007 0.000 1.315 167 I HN 0.349 nan 8.210 nan 0.000 0.446 168 V N 6.165 126.093 119.914 0.023 0.000 2.470 168 V HA 0.180 4.297 4.120 -0.005 0.000 0.276 168 V C 0.669 176.785 176.094 0.037 0.000 1.040 168 V CA -0.261 62.062 62.300 0.038 0.000 1.008 168 V CB 0.640 32.479 31.823 0.027 0.000 0.990 168 V HN 0.646 nan 8.190 nan 0.000 0.477 169 R N 3.086 123.621 120.500 0.059 0.000 2.801 169 R HA 0.176 4.513 4.340 -0.005 0.000 0.273 169 R C 1.586 177.913 176.300 0.044 0.000 1.080 169 R CA 0.657 56.785 56.100 0.045 0.000 1.197 169 R CB 0.250 30.582 30.300 0.054 0.000 1.109 169 R HN 0.825 nan 8.270 nan 0.000 0.535 170 T N 0.806 115.376 114.554 0.027 0.000 2.746 170 T HA -0.174 4.174 4.350 -0.005 0.000 0.267 170 T C 1.376 176.099 174.700 0.039 0.000 1.039 170 T CA 1.738 63.852 62.100 0.022 0.000 1.142 170 T CB -0.264 68.609 68.868 0.008 0.000 0.866 170 T HN 0.667 nan 8.240 nan 0.000 0.444 171 A N 1.177 124.034 122.820 0.061 0.000 2.252 171 A HA 0.386 4.704 4.320 -0.005 0.000 0.207 171 A C 2.297 179.989 177.584 0.180 0.000 1.194 171 A CA 0.790 52.886 52.037 0.098 0.000 0.809 171 A CB -0.966 18.082 19.000 0.080 0.000 0.814 171 A HN 0.493 nan 8.150 nan 0.000 0.482 172 G N -0.485 108.396 108.800 0.134 0.000 2.527 172 G HA2 0.017 3.974 3.960 -0.005 0.000 0.219 172 G HA3 0.017 3.974 3.960 -0.005 0.000 0.219 172 G C 1.251 176.110 174.900 -0.069 0.000 1.117 172 G CA 1.055 46.200 45.100 0.074 0.000 0.759 172 G HN 0.848 nan 8.290 nan 0.000 0.556 173 V N 1.177 121.076 119.914 -0.025 0.000 3.078 173 V HA 0.204 4.321 4.120 -0.005 0.000 0.265 173 V C 2.620 178.660 176.094 -0.090 0.000 1.122 173 V CA 2.065 64.334 62.300 -0.052 0.000 1.141 173 V CB -0.746 31.064 31.823 -0.022 0.000 0.735 173 V HN 0.300 nan 8.190 nan 0.000 0.498 174 G N 0.449 109.179 108.800 -0.116 0.000 2.529 174 G HA2 0.117 4.075 3.960 -0.005 0.000 0.219 174 G HA3 0.117 4.075 3.960 -0.005 0.000 0.219 174 G C 0.891 175.676 174.900 -0.192 0.000 1.177 174 G CA 2.444 47.464 45.100 -0.133 0.000 0.773 174 G HN 1.121 nan 8.290 nan 0.000 0.573 175 K N -1.526 118.693 120.400 -0.302 0.000 2.228 175 K HA 0.758 5.075 4.320 -0.005 0.000 0.261 175 K C 0.265 176.738 176.600 -0.212 0.000 0.941 175 K CA 0.399 56.540 56.287 -0.243 0.000 0.792 175 K CB 0.448 32.785 32.500 -0.272 0.000 1.495 175 K HN 0.954 nan 8.250 nan 0.000 0.387 176 S N -1.474 114.130 115.700 -0.160 0.000 2.788 176 S HA 0.702 5.169 4.470 -0.005 0.000 0.291 176 S C 1.810 176.362 174.600 -0.079 0.000 1.061 176 S CA 0.600 58.737 58.200 -0.105 0.000 0.923 176 S CB 0.909 64.069 63.200 -0.067 0.000 1.339 176 S HN 1.893 nan 8.310 nan 0.000 0.591 177 A N 0.871 123.670 122.820 -0.034 0.000 1.859 177 A HA -0.198 4.119 4.320 -0.005 0.000 0.218 177 A C 2.095 179.697 177.584 0.030 0.000 1.209 177 A CA 2.319 54.357 52.037 0.002 0.000 0.639 177 A CB -1.885 17.124 19.000 0.014 0.000 0.835 177 A HN 0.984 nan 8.150 nan 0.000 0.450 178 E N -0.431 119.789 120.200 0.032 0.000 2.169 178 E HA -0.255 4.092 4.350 -0.005 0.000 0.202 178 E C 1.935 178.607 176.600 0.119 0.000 1.016 178 E CA 1.508 57.956 56.400 0.081 0.000 0.817 178 E CB -0.270 29.459 29.700 0.049 0.000 0.736 178 E HN 0.583 nan 8.360 nan 0.000 0.462 179 A N 0.038 122.865 122.820 0.011 0.000 2.072 179 A HA 0.041 4.358 4.320 -0.005 0.000 0.216 179 A C 2.036 179.694 177.584 0.123 0.000 1.156 179 A CA 0.363 52.379 52.037 -0.034 0.000 0.701 179 A CB -0.123 18.744 19.000 -0.221 0.000 0.816 179 A HN 0.247 nan 8.150 nan 0.000 0.458 180 L N -1.298 119.981 121.223 0.094 0.000 2.084 180 L HA -0.089 4.248 4.340 -0.005 0.000 0.202 180 L C 3.316 180.336 176.870 0.251 0.000 1.074 180 L CA 1.249 56.188 54.840 0.164 0.000 0.757 180 L CB -1.002 41.099 42.059 0.069 0.000 0.918 180 L HN 0.504 nan 8.230 nan 0.000 0.444 181 Q N -0.275 119.653 119.800 0.214 0.000 2.084 181 Q HA -0.309 4.028 4.340 -0.005 0.000 0.202 181 Q C 1.783 177.944 176.000 0.269 0.000 0.978 181 Q CA 2.055 57.975 55.803 0.195 0.000 0.844 181 Q CB -1.826 26.998 28.738 0.142 0.000 0.898 181 Q HN 0.639 nan 8.270 nan 0.000 0.426 182 W N 0.975 122.364 121.300 0.149 0.000 2.290 182 W HA -0.290 4.368 4.660 -0.004 0.000 0.311 182 W C 1.883 178.616 176.519 0.355 0.000 1.238 182 W CA 2.333 59.822 57.345 0.239 0.000 1.255 182 W CB 0.024 29.610 29.460 0.209 0.000 1.145 182 W HN 0.591 nan 8.180 nan 0.000 0.506 183 D N -1.069 119.703 120.400 0.621 0.000 2.197 183 D HA -0.118 4.519 4.640 -0.005 0.000 0.212 183 D C 2.532 179.015 176.300 0.305 0.000 0.963 183 D CA 2.143 56.432 54.000 0.482 0.000 0.864 183 D CB -0.670 40.398 40.800 0.446 0.000 1.009 183 D HN 0.054 nan 8.370 nan 0.000 0.479 184 L N 0.762 122.127 121.223 0.237 0.000 2.189 184 L HA -0.109 4.228 4.340 -0.005 0.000 0.214 184 L C 2.630 179.572 176.870 0.120 0.000 1.097 184 L CA 2.701 57.631 54.840 0.150 0.000 0.764 184 L CB -2.037 40.093 42.059 0.118 0.000 0.900 184 L HN 0.390 nan 8.230 nan 0.000 0.436 185 S N -1.940 113.826 115.700 0.110 0.000 2.345 185 S HA -0.163 4.304 4.470 -0.005 0.000 0.219 185 S C 2.059 176.626 174.600 -0.055 0.000 1.031 185 S CA 1.267 59.455 58.200 -0.020 0.000 0.984 185 S CB -1.004 62.106 63.200 -0.149 0.000 0.874 185 S HN 0.601 nan 8.310 nan 0.000 0.451 186 F N 2.941 122.873 119.950 -0.029 0.000 2.408 186 F HA 0.096 4.620 4.527 -0.005 0.000 0.300 186 F C 3.111 178.943 175.800 0.053 0.000 1.090 186 F CA 1.060 59.043 58.000 -0.028 0.000 1.427 186 F CB -0.517 38.441 39.000 -0.070 0.000 1.070 186 F HN 0.364 nan 8.300 nan 0.000 0.549 187 R N 0.441 121.069 120.500 0.214 0.000 2.080 187 R HA 0.066 4.404 4.340 -0.005 0.000 0.222 187 R C 1.944 178.382 176.300 0.230 0.000 1.107 187 R CA 1.211 57.429 56.100 0.196 0.000 0.980 187 R CB -1.477 28.897 30.300 0.124 0.000 0.879 187 R HN 0.359 nan 8.270 nan 0.000 0.439 188 L N 1.000 122.320 121.223 0.162 0.000 2.042 188 L HA -0.186 4.152 4.340 -0.005 0.000 0.210 188 L C 3.406 180.362 176.870 0.143 0.000 1.076 188 L CA 2.265 57.210 54.840 0.175 0.000 0.749 188 L CB -0.832 41.281 42.059 0.090 0.000 0.893 188 L HN 0.562 nan 8.230 nan 0.000 0.432 189 K N -0.156 120.274 120.400 0.051 0.000 2.044 189 K HA -0.305 4.012 4.320 -0.005 0.000 0.210 189 K C 1.889 178.543 176.600 0.090 0.000 1.049 189 K CA 2.258 58.548 56.287 0.005 0.000 0.927 189 K CB -1.585 30.857 32.500 -0.096 0.000 0.713 189 K HN 0.543 nan 8.250 nan 0.000 0.443 190 H N -1.846 117.288 119.070 0.106 0.000 2.389 190 H HA -0.037 4.516 4.556 -0.005 0.000 0.299 190 H C 2.049 177.501 175.328 0.206 0.000 1.081 190 H CA 1.958 58.090 56.048 0.141 0.000 1.345 190 H CB -0.163 29.694 29.762 0.158 0.000 1.393 190 H HN 0.674 nan 8.280 nan 0.000 0.520 191 W N 1.395 122.768 121.300 0.123 0.000 2.355 191 W HA -0.178 4.479 4.660 -0.005 0.000 0.309 191 W C 1.418 177.935 176.519 -0.003 0.000 1.206 191 W CA 1.159 58.546 57.345 0.070 0.000 1.284 191 W CB 0.237 29.738 29.460 0.068 0.000 1.145 191 W HN 0.304 nan 8.180 nan 0.000 0.502 192 E N 0.597 120.719 120.200 -0.130 0.000 2.047 192 E HA -0.180 4.167 4.350 -0.005 0.000 0.191 192 E C 2.303 178.748 176.600 -0.258 0.000 0.987 192 E CA 1.496 57.729 56.400 -0.279 0.000 0.799 192 E CB -1.094 28.522 29.700 -0.140 0.000 0.752 192 E HN 0.325 nan 8.360 nan 0.000 0.449 193 A N 1.602 124.311 122.820 -0.184 0.000 1.972 193 A HA -0.131 4.186 4.320 -0.005 0.000 0.219 193 A C 2.627 180.069 177.584 -0.236 0.000 1.169 193 A CA 2.088 54.010 52.037 -0.192 0.000 0.635 193 A CB -1.058 17.835 19.000 -0.178 0.000 0.810 193 A HN 0.253 nan 8.150 nan 0.000 0.446 194 I N 1.182 121.589 120.570 -0.272 0.000 2.163 194 I HA -0.162 4.005 4.170 -0.005 0.000 0.240 194 I C 2.429 178.391 176.117 -0.258 0.000 1.081 194 I CA 2.375 63.553 61.300 -0.204 0.000 1.353 194 I CB -1.446 36.559 38.000 0.008 0.000 1.054 194 I HN 0.665 nan 8.210 nan 0.000 0.407 195 K N 1.114 121.224 120.400 -0.483 0.000 2.283 195 K HA -0.105 4.212 4.320 -0.005 0.000 0.202 195 K C 2.098 178.522 176.600 -0.293 0.000 1.048 195 K CA 1.847 57.826 56.287 -0.513 0.000 0.948 195 K CB -0.447 31.542 32.500 -0.851 0.000 0.742 195 K HN 0.545 nan 8.250 nan 0.000 0.458 196 K N 0.977 121.231 120.400 -0.242 0.000 2.284 196 K HA 0.287 4.604 4.320 -0.005 0.000 0.198 196 K C 2.110 178.638 176.600 -0.120 0.000 1.048 196 K CA 0.719 56.908 56.287 -0.163 0.000 0.987 196 K CB -0.412 32.001 32.500 -0.145 0.000 0.800 196 K HN 0.373 nan 8.250 nan 0.000 0.486 197 A N 0.786 123.535 122.820 -0.119 0.000 2.119 197 A HA 0.409 4.726 4.320 -0.005 0.000 0.217 197 A C 2.584 180.125 177.584 -0.071 0.000 1.153 197 A CA 1.605 53.592 52.037 -0.084 0.000 0.692 197 A CB -0.405 18.548 19.000 -0.078 0.000 0.799 197 A HN 0.704 nan 8.150 nan 0.000 0.458 198 A N -0.615 122.154 122.820 -0.086 0.000 1.887 198 A HA 0.286 4.603 4.320 -0.005 0.000 0.212 198 A C 2.031 179.577 177.584 -0.063 0.000 1.198 198 A CA 1.520 53.517 52.037 -0.068 0.000 0.628 198 A CB -0.787 18.171 19.000 -0.070 0.000 0.847 198 A HN 0.648 nan 8.150 nan 0.000 0.449 199 E N -0.476 119.678 120.200 -0.078 0.000 2.515 199 E HA 0.238 4.585 4.350 -0.005 0.000 0.201 199 E C 1.188 177.757 176.600 -0.052 0.000 1.071 199 E CA 1.291 57.652 56.400 -0.065 0.000 0.880 199 E CB -1.126 28.526 29.700 -0.079 0.000 0.828 199 E HN 0.945 nan 8.360 nan 0.000 0.540 200 S N -0.758 114.911 115.700 -0.051 0.000 2.525 200 S HA 0.635 5.102 4.470 -0.005 0.000 0.242 200 S C 0.624 175.204 174.600 -0.033 0.000 1.164 200 S CA 0.572 58.747 58.200 -0.041 0.000 1.154 200 S CB -0.169 63.005 63.200 -0.043 0.000 0.875 200 S HN 0.869 nan 8.310 nan 0.000 0.482 201 R N 0.278 120.760 120.500 -0.031 0.000 2.712 201 R HA 0.814 5.151 4.340 -0.005 0.000 0.272 201 R C -3.249 173.037 176.300 -0.023 0.000 1.032 201 R CA -0.882 55.203 56.100 -0.025 0.000 0.874 201 R CB -1.559 28.726 30.300 -0.026 0.000 1.256 201 R HN 0.244 nan 8.270 nan 0.000 0.468 202 P HA 0.493 nan 4.420 nan 0.000 0.274 202 P C 0.934 178.222 177.300 -0.020 0.000 1.260 202 P CA 0.360 63.449 63.100 -0.018 0.000 0.793 202 P CB 0.676 32.368 31.700 -0.014 0.000 1.048 203 A N 0.975 123.784 122.820 -0.019 0.000 1.835 203 A HA 0.001 4.318 4.320 -0.005 0.000 0.215 203 A C -0.914 176.654 177.584 -0.026 0.000 1.199 203 A CA 1.170 53.194 52.037 -0.022 0.000 0.615 203 A CB -2.499 16.489 19.000 -0.019 0.000 0.838 203 A HN 0.629 nan 8.150 nan 0.000 0.444 204 P HA 0.517 nan 4.420 nan 0.000 0.281 204 P C -0.763 176.520 177.300 -0.028 0.000 1.286 204 P CA 0.474 63.556 63.100 -0.029 0.000 0.772 204 P CB -0.005 31.681 31.700 -0.023 0.000 0.862 205 F N -0.602 119.328 119.950 -0.034 0.000 2.793 205 F HA 0.522 5.046 4.527 -0.005 0.000 0.316 205 F C -1.264 174.517 175.800 -0.032 0.000 1.147 205 F CA -1.411 56.572 58.000 -0.027 0.000 0.930 205 F CB 0.908 39.894 39.000 -0.022 0.000 1.277 205 F HN 0.450 nan 8.300 nan 0.000 0.443 206 L N 0.847 122.058 121.223 -0.019 0.000 2.312 206 L HA 0.885 5.222 4.340 -0.005 0.000 0.281 206 L C 1.190 178.060 176.870 0.001 0.000 1.070 206 L CA 0.298 55.131 54.840 -0.011 0.000 0.805 206 L CB -0.148 41.913 42.059 0.003 0.000 1.174 206 L HN 2.577 nan 8.230 nan 0.000 0.434 207 I N 0.514 121.091 120.570 0.011 0.000 3.136 207 I HA 0.578 4.745 4.170 -0.005 0.000 0.262 207 I C 1.293 177.444 176.117 0.057 0.000 1.132 207 I CA 1.268 62.580 61.300 0.021 0.000 1.450 207 I CB -0.806 37.204 38.000 0.016 0.000 1.315 207 I HN 1.651 nan 8.210 nan 0.000 0.460 208 H N -0.321 118.810 119.070 0.101 0.000 2.689 208 H HA 0.924 5.477 4.556 -0.005 0.000 0.346 208 H C -0.034 175.374 175.328 0.132 0.000 1.037 208 H CA 0.294 56.438 56.048 0.160 0.000 1.234 208 H CB -0.104 29.843 29.762 0.308 0.000 1.572 208 H HN 1.345 nan 8.280 nan 0.000 0.524 213 V N 0.099 119.976 119.914 -0.062 0.000 2.427 213 V HA 0.036 4.153 4.120 -0.005 0.000 0.248 213 V C 2.091 178.091 176.094 -0.158 0.000 1.051 213 V CA 2.301 64.548 62.300 -0.087 0.000 1.048 213 V CB -0.817 30.956 31.823 -0.084 0.000 0.666 213 V HN 0.708 nan 8.190 nan 0.000 0.456 214 I N -0.760 119.675 120.570 -0.224 0.000 2.315 214 I HA -0.155 4.012 4.170 -0.005 0.000 0.248 214 I C 2.326 178.177 176.117 -0.444 0.000 1.117 214 I CA 1.256 62.273 61.300 -0.472 0.000 1.404 214 I CB -0.165 37.547 38.000 -0.480 0.000 1.071 214 I HN 0.181 nan 8.210 nan 0.000 0.419 215 V N 1.162 120.980 119.914 -0.161 0.000 2.282 215 V HA -0.369 3.748 4.120 -0.005 0.000 0.249 215 V C 3.108 179.198 176.094 -0.006 0.000 1.057 215 V CA 2.648 64.940 62.300 -0.013 0.000 1.032 215 V CB -1.443 30.398 31.823 0.030 0.000 0.645 215 V HN 0.546 nan 8.190 nan 0.000 0.447 216 R N 0.178 120.657 120.500 -0.035 0.000 2.070 216 R HA -0.042 4.296 4.340 -0.005 0.000 0.232 216 R C 2.402 178.741 176.300 0.066 0.000 1.138 216 R CA 2.201 58.304 56.100 0.006 0.000 0.936 216 R CB -1.618 28.685 30.300 0.006 0.000 0.839 216 R HN 0.622 nan 8.270 nan 0.000 0.429 217 A N 0.001 122.820 122.820 -0.001 0.000 1.948 217 A HA -0.021 4.296 4.320 -0.005 0.000 0.220 217 A C 2.384 180.109 177.584 0.236 0.000 1.177 217 A CA 1.553 53.633 52.037 0.071 0.000 0.636 217 A CB -0.600 18.289 19.000 -0.185 0.000 0.815 217 A HN 0.636 nan 8.150 nan 0.000 0.449 218 F N -1.362 118.612 119.950 0.039 0.000 2.187 218 F HA -0.044 4.480 4.527 -0.005 0.000 0.295 218 F C 2.642 178.396 175.800 -0.076 0.000 1.091 218 F CA 0.853 58.836 58.000 -0.028 0.000 1.308 218 F CB -0.122 38.860 39.000 -0.029 0.000 1.030 218 F HN 0.161 nan 8.300 nan 0.000 0.487 219 R N 0.761 121.346 120.500 0.142 0.000 2.081 219 R HA -0.176 4.161 4.340 -0.005 0.000 0.235 219 R C 1.204 177.468 176.300 -0.061 0.000 1.131 219 R CA 2.195 58.302 56.100 0.011 0.000 0.960 219 R CB -0.194 30.096 30.300 -0.016 0.000 0.856 219 R HN 0.183 nan 8.270 nan 0.000 0.436 220 D N -1.698 118.680 120.400 -0.036 0.000 2.338 220 D HA -0.027 4.610 4.640 -0.005 0.000 0.208 220 D C 0.753 176.797 176.300 -0.427 0.000 0.997 220 D CA 0.911 54.765 54.000 -0.242 0.000 0.880 220 D CB 0.193 40.839 40.800 -0.257 0.000 0.980 220 D HN 0.296 nan 8.370 nan 0.000 0.509 221 Y N -0.021 120.258 120.300 -0.035 0.000 2.430 221 Y HA 0.328 4.875 4.550 -0.005 0.000 0.248 221 Y C 0.536 176.441 175.900 0.007 0.000 1.108 221 Y CA -0.246 57.847 58.100 -0.012 0.000 1.264 221 Y CB 0.734 39.193 38.460 -0.002 0.000 1.172 221 Y HN -0.241 nan 8.280 nan 0.000 0.520 222 L N 2.990 124.243 121.223 0.050 0.000 2.342 222 L HA 0.267 4.604 4.340 -0.005 0.000 0.285 222 L C 0.017 176.893 176.870 0.010 0.000 1.095 222 L CA 0.041 54.855 54.840 -0.045 0.000 0.843 222 L CB 0.114 41.889 42.059 -0.473 0.000 1.201 222 L HN 0.023 nan 8.230 nan 0.000 0.445 223 R N 1.821 122.432 120.500 0.184 0.000 2.873 223 R HA 0.373 4.711 4.340 -0.005 0.000 0.264 223 R C 0.949 177.487 176.300 0.397 0.000 1.026 223 R CA -0.190 56.042 56.100 0.219 0.000 1.002 223 R CB 1.109 31.427 30.300 0.029 0.000 1.174 223 R HN 0.568 nan 8.270 nan 0.000 0.488 224 Q N 1.091 121.139 119.800 0.413 0.000 2.217 224 Q HA -0.215 4.122 4.340 -0.005 0.000 0.209 224 Q C 1.165 177.292 176.000 0.211 0.000 0.988 224 Q CA 2.592 58.644 55.803 0.415 0.000 0.878 224 Q CB -0.940 28.031 28.738 0.389 0.000 0.909 224 Q HN 0.759 nan 8.270 nan 0.000 0.424 225 D N -0.905 119.581 120.400 0.143 0.000 2.348 225 D HA 0.026 4.664 4.640 -0.005 0.000 0.216 225 D C 0.484 176.849 176.300 0.109 0.000 0.970 225 D CA 0.058 54.113 54.000 0.090 0.000 0.889 225 D CB -0.408 40.420 40.800 0.046 0.000 0.912 225 D HN 0.654 nan 8.370 nan 0.000 0.524 226 I N 1.239 121.912 120.570 0.172 0.000 2.421 226 I HA 0.179 4.346 4.170 -0.005 0.000 0.291 226 I C 1.668 177.843 176.117 0.097 0.000 1.089 226 I CA -0.224 61.184 61.300 0.180 0.000 1.354 226 I CB 1.482 39.655 38.000 0.287 0.000 1.413 226 I HN 0.021 nan 8.210 nan 0.000 0.513 227 G N 5.991 114.830 108.800 0.065 0.000 2.408 227 G HA2 0.039 3.997 3.960 -0.005 0.000 0.213 227 G HA3 0.039 3.997 3.960 -0.005 0.000 0.213 227 G C 0.423 175.337 174.900 0.022 0.000 1.177 227 G CA 0.170 45.283 45.100 0.022 0.000 0.802 227 G HN 0.617 nan 8.290 nan 0.000 0.533 228 E N -0.892 119.343 120.200 0.058 0.000 2.340 228 E HA 0.547 4.895 4.350 -0.005 0.000 0.273 228 E C -1.492 175.165 176.600 0.095 0.000 0.891 228 E CA -0.659 55.783 56.400 0.071 0.000 0.757 228 E CB 2.704 32.452 29.700 0.079 0.000 1.231 228 E HN 0.042 nan 8.360 nan 0.000 0.439 229 I N 3.033 123.675 120.570 0.119 0.000 2.390 229 I HA 0.250 4.417 4.170 -0.005 0.000 0.283 229 I C -0.755 175.448 176.117 0.142 0.000 1.016 229 I CA -0.424 60.965 61.300 0.149 0.000 1.151 229 I CB 0.624 38.749 38.000 0.209 0.000 1.293 229 I HN 0.238 nan 8.210 nan 0.000 0.458 230 L N 7.326 128.619 121.223 0.116 0.000 2.264 230 L HA 0.575 4.913 4.340 -0.005 0.000 0.289 230 L C -0.435 176.523 176.870 0.146 0.000 1.044 230 L CA -0.458 54.467 54.840 0.143 0.000 0.807 230 L CB 1.134 43.274 42.059 0.135 0.000 1.192 230 L HN 0.493 nan 8.230 nan 0.000 0.425 231 I N 2.623 123.294 120.570 0.169 0.000 2.406 231 I HA 0.170 4.337 4.170 -0.005 0.000 0.290 231 I C 0.058 176.278 176.117 0.171 0.000 0.999 231 I CA -0.471 60.915 61.300 0.144 0.000 1.124 231 I CB 1.971 40.050 38.000 0.131 0.000 1.289 231 I HN 0.579 nan 8.210 nan 0.000 0.441 232 D N 3.045 123.535 120.400 0.150 0.000 2.336 232 D HA 0.022 4.659 4.640 -0.005 0.000 0.228 232 D C -0.001 176.363 176.300 0.107 0.000 1.120 232 D CA 0.081 54.198 54.000 0.194 0.000 0.839 232 D CB -0.036 40.892 40.800 0.214 0.000 0.932 232 D HN 0.307 nan 8.370 nan 0.000 0.509 233 N N 0.366 119.111 118.700 0.076 0.000 2.519 233 N HA 0.263 5.000 4.740 -0.005 0.000 0.286 233 N C -2.269 173.270 175.510 0.048 0.000 1.079 233 N CA -2.000 51.077 53.050 0.046 0.000 0.878 233 N CB 2.389 40.889 38.487 0.021 0.000 1.375 233 N HN -0.313 nan 8.380 nan 0.000 0.514 234 P HA -0.173 nan 4.420 nan 0.000 0.213 234 P C 1.308 178.630 177.300 0.037 0.000 1.170 234 P CA 2.521 65.644 63.100 0.038 0.000 0.902 234 P CB 0.257 31.972 31.700 0.026 0.000 0.789 235 K N -0.284 120.132 120.400 0.027 0.000 2.160 235 K HA -0.149 4.169 4.320 -0.005 0.000 0.206 235 K C 2.191 178.808 176.600 0.029 0.000 1.047 235 K CA 2.161 58.462 56.287 0.024 0.000 0.930 235 K CB -1.838 30.671 32.500 0.015 0.000 0.720 235 K HN 0.030 nan 8.250 nan 0.000 0.450 236 V N 0.420 120.352 119.914 0.030 0.000 2.407 236 V HA -0.087 4.030 4.120 -0.005 0.000 0.245 236 V C 2.417 178.547 176.094 0.060 0.000 1.041 236 V CA 1.357 63.676 62.300 0.032 0.000 1.040 236 V CB -0.160 31.673 31.823 0.017 0.000 0.671 236 V HN 0.584 nan 8.190 nan 0.000 0.455 237 L N 0.831 122.098 121.223 0.072 0.000 2.043 237 L HA -0.233 4.104 4.340 -0.005 0.000 0.212 237 L C 2.768 179.697 176.870 0.097 0.000 1.075 237 L CA 2.610 57.510 54.840 0.099 0.000 0.752 237 L CB -0.579 41.535 42.059 0.092 0.000 0.891 237 L HN 0.490 nan 8.230 nan 0.000 0.432 238 E N 0.059 120.302 120.200 0.072 0.000 2.051 238 E HA -0.248 4.099 4.350 -0.005 0.000 0.192 238 E C 2.005 178.648 176.600 0.072 0.000 0.991 238 E CA 1.720 58.158 56.400 0.064 0.000 0.799 238 E CB -1.160 28.567 29.700 0.046 0.000 0.748 238 E HN 0.655 nan 8.360 nan 0.000 0.449 239 L N -0.097 121.167 121.223 0.067 0.000 2.042 239 L HA -0.150 4.188 4.340 -0.005 0.000 0.210 239 L C 3.091 180.029 176.870 0.114 0.000 1.076 239 L CA 1.351 56.233 54.840 0.070 0.000 0.749 239 L CB -0.311 41.775 42.059 0.046 0.000 0.893 239 L HN 0.470 nan 8.230 nan 0.000 0.432 240 A N 0.136 123.048 122.820 0.153 0.000 1.933 240 A HA -0.220 4.098 4.320 -0.005 0.000 0.218 240 A C 2.665 180.427 177.584 0.298 0.000 1.175 240 A CA 2.052 54.271 52.037 0.303 0.000 0.628 240 A CB -0.733 18.481 19.000 0.357 0.000 0.814 240 A HN 0.404 nan 8.150 nan 0.000 0.444 241 R N -0.435 120.168 120.500 0.172 0.000 2.075 241 R HA -0.110 4.227 4.340 -0.005 0.000 0.232 241 R C 2.105 178.465 176.300 0.099 0.000 1.126 241 R CA 1.801 57.969 56.100 0.114 0.000 0.963 241 R CB -1.272 29.077 30.300 0.082 0.000 0.858 241 R HN 0.781 nan 8.270 nan 0.000 0.435 242 Q N -0.948 118.910 119.800 0.096 0.000 2.096 242 Q HA -0.178 4.159 4.340 -0.005 0.000 0.204 242 Q C 2.509 178.572 176.000 0.105 0.000 0.982 242 Q CA 2.128 57.978 55.803 0.079 0.000 0.850 242 Q CB -0.416 28.361 28.738 0.065 0.000 0.901 242 Q HN 0.968 nan 8.270 nan 0.000 0.422 243 H N 0.385 119.552 119.070 0.162 0.000 2.428 243 H HA 0.044 4.598 4.556 -0.005 0.000 0.296 243 H C 1.871 177.348 175.328 0.249 0.000 1.062 243 H CA 1.322 57.504 56.048 0.224 0.000 1.350 243 H CB -0.419 29.510 29.762 0.279 0.000 1.403 243 H HN 0.197 nan 8.280 nan 0.000 0.533 244 I N 0.218 120.895 120.570 0.177 0.000 2.277 244 I HA -0.095 4.072 4.170 -0.005 0.000 0.243 244 I C 3.204 179.355 176.117 0.057 0.000 1.094 244 I CA 0.998 62.321 61.300 0.038 0.000 1.393 244 I CB -0.485 37.453 38.000 -0.103 0.000 1.078 244 I HN 0.568 nan 8.210 nan 0.000 0.417 245 A N 0.884 123.736 122.820 0.054 0.000 1.902 245 A HA -0.168 4.149 4.320 -0.005 0.000 0.217 245 A C 2.491 180.086 177.584 0.018 0.000 1.181 245 A CA 1.909 53.966 52.037 0.033 0.000 0.623 245 A CB -0.768 18.247 19.000 0.025 0.000 0.818 245 A HN 0.442 nan 8.150 nan 0.000 0.443 246 A N -0.724 122.113 122.820 0.029 0.000 1.969 246 A HA 0.224 4.541 4.320 -0.005 0.000 0.218 246 A C 2.167 179.731 177.584 -0.034 0.000 1.169 246 A CA 1.806 53.834 52.037 -0.014 0.000 0.635 246 A CB -0.993 18.018 19.000 0.019 0.000 0.810 246 A HN 1.266 nan 8.150 nan 0.000 0.445 247 L N -1.522 119.776 121.223 0.125 0.000 2.610 247 L HA 0.461 4.798 4.340 -0.005 0.000 0.232 247 L C 1.774 178.770 176.870 0.210 0.000 1.149 247 L CA 1.191 56.219 54.840 0.313 0.000 0.872 247 L CB -2.032 40.212 42.059 0.308 0.000 0.992 247 L HN 1.470 nan 8.230 nan 0.000 0.447 248 G N -1.531 107.314 108.800 0.074 0.000 2.246 248 G HA2 0.129 4.087 3.960 -0.005 0.000 0.273 248 G HA3 0.129 4.087 3.960 -0.005 0.000 0.273 248 G C 0.324 175.252 174.900 0.046 0.000 1.055 248 G CA 0.765 45.885 45.100 0.033 0.000 0.851 248 G HN 2.066 nan 8.290 nan 0.000 0.500 249 R N 0.156 120.706 120.500 0.083 0.000 2.868 249 R HA 0.746 5.083 4.340 -0.005 0.000 0.289 249 R C -0.957 175.424 176.300 0.135 0.000 1.443 249 R CA -0.535 55.648 56.100 0.138 0.000 1.651 249 R CB 0.072 30.476 30.300 0.175 0.000 1.242 249 R HN 0.278 nan 8.270 nan 0.000 0.621 250 P HA -0.172 nan 4.420 nan 0.000 0.228 250 P C -0.002 177.349 177.300 0.085 0.000 1.151 250 P CA 1.158 64.296 63.100 0.064 0.000 0.770 250 P CB 0.381 32.095 31.700 0.024 0.000 0.786 251 D N -1.225 119.253 120.400 0.130 0.000 2.347 251 D HA -0.113 4.525 4.640 -0.005 0.000 0.215 251 D C 1.240 177.566 176.300 0.044 0.000 0.976 251 D CA 0.455 54.507 54.000 0.085 0.000 0.884 251 D CB -1.164 39.684 40.800 0.080 0.000 0.915 251 D HN 0.166 nan 8.370 nan 0.000 0.526 252 F N 0.681 120.628 119.950 -0.005 0.000 2.765 252 F HA 0.219 4.744 4.527 -0.005 0.000 0.302 252 F C 2.243 178.009 175.800 -0.057 0.000 1.111 252 F CA -0.084 57.891 58.000 -0.040 0.000 1.359 252 F CB 0.364 39.302 39.000 -0.102 0.000 1.097 252 F HN -0.154 nan 8.300 nan 0.000 0.577 253 S N -0.596 115.165 115.700 0.103 0.000 2.414 253 S HA -0.141 4.326 4.470 -0.005 0.000 0.227 253 S C 2.273 176.897 174.600 0.041 0.000 1.022 253 S CA 1.285 59.521 58.200 0.060 0.000 0.958 253 S CB -0.363 62.867 63.200 0.050 0.000 0.797 253 S HN 0.459 nan 8.310 nan 0.000 0.493 254 S N 1.532 117.245 115.700 0.021 0.000 2.453 254 S HA 0.014 4.482 4.470 -0.005 0.000 0.231 254 S C 1.786 176.394 174.600 0.013 0.000 1.005 254 S CA 1.059 59.266 58.200 0.012 0.000 0.949 254 S CB -0.490 62.707 63.200 -0.006 0.000 0.774 254 S HN 0.557 nan 8.310 nan 0.000 0.510 255 K N 1.284 121.687 120.400 0.005 0.000 2.314 255 K HA 0.460 4.777 4.320 -0.005 0.000 0.198 255 K C 0.861 177.496 176.600 0.059 0.000 1.045 255 K CA 0.458 56.751 56.287 0.010 0.000 0.988 255 K CB -0.723 31.747 32.500 -0.050 0.000 0.783 255 K HN 0.619 nan 8.250 nan 0.000 0.484 256 I N 2.540 123.155 120.570 0.074 0.000 2.587 256 I HA 0.053 4.220 4.170 -0.005 0.000 0.284 256 I C -0.244 175.931 176.117 0.097 0.000 1.134 256 I CA 0.315 61.676 61.300 0.101 0.000 1.410 256 I CB 0.726 38.789 38.000 0.106 0.000 1.392 256 I HN 0.310 nan 8.210 nan 0.000 0.545 257 K N 6.205 126.674 120.400 0.116 0.000 2.427 257 K HA 0.444 4.761 4.320 -0.005 0.000 0.252 257 K C -1.079 175.605 176.600 0.140 0.000 0.931 257 K CA -1.026 55.331 56.287 0.115 0.000 0.793 257 K CB 2.699 35.271 32.500 0.119 0.000 1.211 257 K HN 0.276 nan 8.250 nan 0.000 0.426 258 L N 2.921 124.216 121.223 0.119 0.000 2.410 258 L HA 0.174 4.511 4.340 -0.005 0.000 0.273 258 L C -0.848 176.122 176.870 0.168 0.000 1.152 258 L CA 0.038 54.953 54.840 0.126 0.000 0.855 258 L CB 0.042 42.146 42.059 0.075 0.000 1.129 258 L HN 0.502 nan 8.230 nan 0.000 0.463 259 Y N 3.058 123.405 120.300 0.078 0.000 2.304 259 Y HA 0.346 4.894 4.550 -0.005 0.000 0.328 259 Y C 1.045 176.975 175.900 0.050 0.000 1.123 259 Y CA 0.360 58.510 58.100 0.084 0.000 1.218 259 Y CB 1.206 39.738 38.460 0.119 0.000 1.207 259 Y HN 0.818 nan 8.280 nan 0.000 0.495 260 T N 0.701 114.809 114.554 -0.743 0.000 3.016 260 T HA 0.329 4.676 4.350 -0.005 0.000 0.271 260 T C 0.822 175.163 174.700 -0.600 0.000 0.968 260 T CA 0.194 61.998 62.100 -0.493 0.000 0.891 260 T CB -0.334 68.386 68.868 -0.247 0.000 1.149 260 T HN 0.790 nan 8.240 nan 0.000 0.524 261 G N 0.575 108.714 108.800 -1.101 0.000 2.594 261 G HA2 0.428 4.386 3.960 -0.005 0.000 0.243 261 G HA3 0.428 4.386 3.960 -0.005 0.000 0.243 261 G C 0.898 175.658 174.900 -0.233 0.000 1.229 261 G CA 0.160 44.921 45.100 -0.566 0.000 0.843 261 G HN 0.406 nan 8.290 nan 0.000 0.578 262 E N 1.094 121.237 120.200 -0.094 0.000 2.112 262 E HA 0.073 4.420 4.350 -0.005 0.000 0.190 262 E C 1.397 178.032 176.600 0.058 0.000 0.979 262 E CA 0.316 56.707 56.400 -0.015 0.000 0.814 262 E CB -0.298 29.388 29.700 -0.023 0.000 0.762 262 E HN 0.607 nan 8.360 nan 0.000 0.460 263 I N 3.054 123.669 120.570 0.075 0.000 2.664 263 I HA 0.083 4.250 4.170 -0.005 0.000 0.284 263 I C -2.068 174.192 176.117 0.238 0.000 1.154 263 I CA -1.685 59.691 61.300 0.127 0.000 1.402 263 I CB 0.924 38.991 38.000 0.112 0.000 1.395 263 I HN 0.174 nan 8.210 nan 0.000 0.545 264 P HA -0.078 nan 4.420 nan 0.000 0.266 264 P C 0.721 178.122 177.300 0.169 0.000 1.195 264 P CA -0.307 62.908 63.100 0.192 0.000 0.768 264 P CB 0.989 32.746 31.700 0.096 0.000 0.838 265 L N 3.782 125.034 121.223 0.048 0.000 2.030 265 L HA -0.259 4.079 4.340 -0.005 0.000 0.222 265 L C 2.101 179.108 176.870 0.228 0.000 1.082 265 L CA 2.262 56.985 54.840 -0.195 0.000 0.785 265 L CB -1.397 40.564 42.059 -0.163 0.000 0.895 265 L HN 0.209 nan 8.230 nan 0.000 0.439 266 F N -0.449 119.497 119.950 -0.007 0.000 2.216 266 F HA -0.125 4.400 4.527 -0.004 0.000 0.300 266 F C 2.698 178.538 175.800 0.067 0.000 1.085 266 F CA 1.269 59.287 58.000 0.031 0.000 1.326 266 F CB -1.299 37.707 39.000 0.010 0.000 1.027 266 F HN 0.116 nan 8.300 nan 0.000 0.497 267 S N -1.856 114.000 115.700 0.259 0.000 2.406 267 S HA -0.186 4.281 4.470 -0.005 0.000 0.228 267 S C 2.046 176.745 174.600 0.166 0.000 1.020 267 S CA 0.768 59.072 58.200 0.175 0.000 0.965 267 S CB -0.602 62.685 63.200 0.144 0.000 0.798 267 S HN 0.516 nan 8.310 nan 0.000 0.488 268 H N -0.794 118.319 119.070 0.070 0.000 2.423 268 H HA -0.036 4.517 4.556 -0.005 0.000 0.297 268 H C 0.861 176.116 175.328 -0.123 0.000 1.075 268 H CA 1.174 57.212 56.048 -0.017 0.000 1.342 268 H CB 0.017 29.766 29.762 -0.021 0.000 1.395 268 H HN 0.439 nan 8.280 nan 0.000 0.530 269 Y N 0.996 121.231 120.300 -0.110 0.000 2.468 269 Y HA 0.045 4.593 4.550 -0.005 0.000 0.268 269 Y C 0.527 176.354 175.900 -0.122 0.000 1.177 269 Y CA -0.085 57.907 58.100 -0.180 0.000 1.265 269 Y CB 0.531 38.890 38.460 -0.168 0.000 1.103 269 Y HN 0.196 nan 8.280 nan 0.000 0.522 270 Q N -0.347 119.474 119.800 0.035 0.000 2.494 270 Q HA -0.240 4.098 4.340 -0.005 0.000 0.272 270 Q C 0.842 176.849 176.000 0.012 0.000 1.145 270 Q CA 1.453 57.269 55.803 0.021 0.000 0.943 270 Q CB -2.552 26.185 28.738 -0.003 0.000 1.338 270 Q HN 0.832 nan 8.270 nan 0.000 0.492 271 I N -4.468 116.097 120.570 -0.009 0.000 3.968 271 I HA 0.148 4.315 4.170 -0.005 0.000 0.328 271 I C 1.725 177.829 176.117 -0.022 0.000 1.290 271 I CA 0.310 61.561 61.300 -0.082 0.000 1.163 271 I CB 0.142 37.976 38.000 -0.277 0.000 1.024 271 I HN -0.128 nan 8.210 nan 0.000 0.413 272 E N 2.357 122.596 120.200 0.065 0.000 2.153 272 E HA -0.184 4.163 4.350 -0.005 0.000 0.194 272 E C 2.273 178.927 176.600 0.090 0.000 0.988 272 E CA 1.963 58.438 56.400 0.123 0.000 0.811 272 E CB -0.073 29.709 29.700 0.137 0.000 0.746 272 E HN 0.713 nan 8.360 nan 0.000 0.466 273 S N -0.511 115.226 115.700 0.062 0.000 2.377 273 S HA -0.140 4.327 4.470 -0.005 0.000 0.223 273 S C 1.973 176.612 174.600 0.065 0.000 1.030 273 S CA 0.750 58.984 58.200 0.057 0.000 0.970 273 S CB -0.366 62.858 63.200 0.041 0.000 0.830 273 S HN 0.276 nan 8.310 nan 0.000 0.473 274 Q N 0.857 120.684 119.800 0.044 0.000 2.119 274 Q HA 0.082 4.419 4.340 -0.005 0.000 0.201 274 Q C 2.206 178.239 176.000 0.056 0.000 0.972 274 Q CA 1.449 57.273 55.803 0.034 0.000 0.847 274 Q CB -0.532 28.208 28.738 0.003 0.000 0.903 274 Q HN 0.570 nan 8.270 nan 0.000 0.433 275 I N 1.090 121.706 120.570 0.076 0.000 2.194 275 I HA -0.292 3.875 4.170 -0.005 0.000 0.246 275 I C 2.167 178.478 176.117 0.323 0.000 1.093 275 I CA 1.108 62.503 61.300 0.158 0.000 1.355 275 I CB -0.154 37.968 38.000 0.202 0.000 1.046 275 I HN 0.198 nan 8.210 nan 0.000 0.413 276 E N 0.272 120.642 120.200 0.283 0.000 2.152 276 E HA -0.151 4.196 4.350 -0.005 0.000 0.192 276 E C 2.292 179.068 176.600 0.293 0.000 0.983 276 E CA 1.416 58.028 56.400 0.354 0.000 0.818 276 E CB -0.310 29.474 29.700 0.140 0.000 0.758 276 E HN 0.541 nan 8.360 nan 0.000 0.467 277 S N 0.699 116.492 115.700 0.154 0.000 2.465 277 S HA -0.065 4.402 4.470 -0.005 0.000 0.241 277 S C 2.020 176.654 174.600 0.057 0.000 1.000 277 S CA 0.978 59.232 58.200 0.090 0.000 0.964 277 S CB -0.068 63.161 63.200 0.048 0.000 0.763 277 S HN 0.224 nan 8.310 nan 0.000 0.512 278 A N 0.396 123.239 122.820 0.037 0.000 2.072 278 A HA 0.352 4.669 4.320 -0.005 0.000 0.216 278 A C 1.420 178.846 177.584 -0.263 0.000 1.156 278 A CA 0.474 52.415 52.037 -0.160 0.000 0.701 278 A CB -0.612 18.205 19.000 -0.304 0.000 0.816 278 A HN 0.600 nan 8.150 nan 0.000 0.458 279 F N 0.351 120.321 119.950 0.034 0.000 2.765 279 F HA 0.223 4.747 4.527 -0.005 0.000 0.302 279 F C 1.161 177.002 175.800 0.068 0.000 1.111 279 F CA -0.118 57.929 58.000 0.079 0.000 1.359 279 F CB -0.211 38.873 39.000 0.139 0.000 1.097 279 F HN 0.177 nan 8.300 nan 0.000 0.577 280 Q N 0.321 120.227 119.800 0.178 0.000 2.312 280 Q HA 0.242 4.579 4.340 -0.005 0.000 0.236 280 Q C 1.498 177.532 176.000 0.056 0.000 0.965 280 Q CA -0.440 55.428 55.803 0.109 0.000 0.894 280 Q CB 1.439 30.226 28.738 0.081 0.000 1.225 280 Q HN 0.154 nan 8.270 nan 0.000 0.478 281 R N 0.665 121.193 120.500 0.046 0.000 2.128 281 R HA 0.045 4.382 4.340 -0.005 0.000 0.211 281 R C -0.115 176.190 176.300 0.009 0.000 1.067 281 R CA 0.595 56.707 56.100 0.021 0.000 1.010 281 R CB 0.574 30.888 30.300 0.024 0.000 0.922 281 R HN 0.639 nan 8.270 nan 0.000 0.457 282 E N 0.449 120.659 120.200 0.017 0.000 2.183 282 E HA 0.309 4.656 4.350 -0.005 0.000 0.271 282 E C -1.653 174.956 176.600 0.014 0.000 0.919 282 E CA -0.632 55.774 56.400 0.011 0.000 0.781 282 E CB 2.082 31.790 29.700 0.013 0.000 1.140 282 E HN -0.100 nan 8.360 nan 0.000 0.402 283 V N 5.188 125.107 119.914 0.008 0.000 2.482 283 V HA 0.365 4.482 4.120 -0.005 0.000 0.295 283 V C 0.038 176.138 176.094 0.010 0.000 1.026 283 V CA -0.966 61.340 62.300 0.010 0.000 0.856 283 V CB 1.487 33.313 31.823 0.005 0.000 1.001 283 V HN 0.699 nan 8.190 nan 0.000 0.424 284 R N 3.423 123.930 120.500 0.013 0.000 2.643 284 R HA 0.423 4.760 4.340 -0.005 0.000 0.270 284 R C -0.613 175.693 176.300 0.011 0.000 1.061 284 R CA -0.103 56.004 56.100 0.012 0.000 1.107 284 R CB 0.705 31.013 30.300 0.013 0.000 0.999 284 R HN 0.547 nan 8.270 nan 0.000 0.460 285 L N 4.053 125.283 121.223 0.012 0.000 2.344 285 L HA 0.277 4.615 4.340 -0.005 0.000 0.272 285 L C -1.258 175.617 176.870 0.008 0.000 1.035 285 L CA -2.078 52.769 54.840 0.010 0.000 0.807 285 L CB 1.146 43.213 42.059 0.013 0.000 1.237 285 L HN 0.300 nan 8.230 nan 0.000 0.442 286 P HA -0.194 nan 4.420 nan 0.000 0.217 286 P C 1.091 178.393 177.300 0.003 0.000 1.162 286 P CA 1.384 64.486 63.100 0.002 0.000 0.901 286 P CB 0.205 31.903 31.700 -0.003 0.000 0.793 287 S N -2.382 113.319 115.700 0.003 0.000 2.650 287 S HA 0.284 4.751 4.470 -0.005 0.000 0.219 287 S C 1.512 176.118 174.600 0.009 0.000 0.960 287 S CA 0.796 58.999 58.200 0.005 0.000 0.925 287 S CB -0.398 62.804 63.200 0.004 0.000 0.775 287 S HN 0.420 nan 8.310 nan 0.000 0.525 288 G N 0.669 109.475 108.800 0.010 0.000 2.316 288 G HA2 -0.141 3.816 3.960 -0.005 0.000 0.203 288 G HA3 -0.141 3.816 3.960 -0.005 0.000 0.203 288 G C 0.460 175.368 174.900 0.014 0.000 0.999 288 G CA -0.325 44.782 45.100 0.012 0.000 0.649 288 G HN 0.746 nan 8.290 nan 0.000 0.489 289 G N 0.158 108.967 108.800 0.016 0.000 2.583 289 G HA2 0.635 4.592 3.960 -0.005 0.000 0.275 289 G HA3 0.635 4.592 3.960 -0.005 0.000 0.275 289 G C 0.382 175.293 174.900 0.017 0.000 1.342 289 G CA 1.313 46.425 45.100 0.019 0.000 1.030 289 G HN 1.863 nan 8.290 nan 0.000 0.520 290 S N -1.910 113.801 115.700 0.018 0.000 2.588 290 S HA 0.614 5.082 4.470 -0.005 0.000 0.269 290 S C -0.684 173.922 174.600 0.009 0.000 1.157 290 S CA -0.799 57.409 58.200 0.013 0.000 0.824 290 S CB 1.371 64.577 63.200 0.010 0.000 1.126 290 S HN 1.280 nan 8.310 nan 0.000 0.464 291 I N -0.767 119.804 120.570 0.001 0.000 2.493 291 I HA 0.896 5.063 4.170 -0.005 0.000 0.298 291 I C -1.191 174.916 176.117 -0.017 0.000 0.998 291 I CA -1.284 60.007 61.300 -0.014 0.000 1.137 291 I CB 1.850 39.835 38.000 -0.024 0.000 1.310 291 I HN 0.426 nan 8.210 nan 0.000 0.445 292 V N 6.613 126.511 119.914 -0.026 0.000 2.417 292 V HA 0.458 4.575 4.120 -0.005 0.000 0.291 292 V C -0.018 176.054 176.094 -0.036 0.000 1.024 292 V CA -0.363 61.923 62.300 -0.023 0.000 0.861 292 V CB 1.561 33.373 31.823 -0.017 0.000 0.985 292 V HN 0.560 nan 8.190 nan 0.000 0.436 293 I N 4.540 125.090 120.570 -0.033 0.000 2.359 293 I HA 0.431 4.598 4.170 -0.005 0.000 0.284 293 I C -0.545 175.549 176.117 -0.037 0.000 1.018 293 I CA -0.226 61.048 61.300 -0.044 0.000 1.173 293 I CB 1.143 39.113 38.000 -0.051 0.000 1.326 293 I HN 0.508 nan 8.210 nan 0.000 0.462 294 D N 4.638 125.014 120.400 -0.039 0.000 2.248 294 D HA 0.380 5.017 4.640 -0.005 0.000 0.246 294 D C -0.403 175.875 176.300 -0.037 0.000 1.027 294 D CA -0.191 53.790 54.000 -0.031 0.000 0.853 294 D CB 2.405 43.189 40.800 -0.027 0.000 1.243 294 D HN 0.477 nan 8.370 nan 0.000 0.462 295 S N 0.073 115.754 115.700 -0.033 0.000 2.454 295 S HA 0.662 5.129 4.470 -0.005 0.000 0.306 295 S C 0.133 174.719 174.600 -0.024 0.000 1.100 295 S CA -0.629 57.550 58.200 -0.035 0.000 1.087 295 S CB 1.743 64.917 63.200 -0.043 0.000 1.019 295 S HN 0.473 nan 8.310 nan 0.000 0.480 296 T N 0.197 114.735 114.554 -0.026 0.000 2.844 296 T HA 0.499 4.846 4.350 -0.005 0.000 0.274 296 T C 0.945 175.634 174.700 -0.019 0.000 0.991 296 T CA -0.356 61.731 62.100 -0.021 0.000 0.983 296 T CB 0.862 69.716 68.868 -0.024 0.000 1.310 296 T HN 0.627 nan 8.240 nan 0.000 0.596 297 E N 0.421 120.612 120.200 -0.016 0.000 2.017 297 E HA -0.023 4.324 4.350 -0.005 0.000 0.193 297 E C 2.322 178.911 176.600 -0.017 0.000 0.997 297 E CA 1.719 58.111 56.400 -0.013 0.000 0.804 297 E CB -0.876 28.817 29.700 -0.011 0.000 0.757 297 E HN 0.738 nan 8.360 nan 0.000 0.448 298 A N 0.190 122.998 122.820 -0.020 0.000 1.930 298 A HA 0.299 4.616 4.320 -0.005 0.000 0.217 298 A C 1.089 178.658 177.584 -0.025 0.000 1.175 298 A CA 1.891 53.915 52.037 -0.021 0.000 0.627 298 A CB -0.477 18.509 19.000 -0.023 0.000 0.815 298 A HN 0.445 nan 8.150 nan 0.000 0.443 299 L N -3.786 117.420 121.223 -0.028 0.000 2.933 299 L HA 0.699 5.036 4.340 -0.005 0.000 0.271 299 L C -0.349 176.498 176.870 -0.038 0.000 1.071 299 L CA -0.269 54.551 54.840 -0.033 0.000 0.938 299 L CB 0.728 42.766 42.059 -0.034 0.000 1.534 299 L HN -0.032 nan 8.230 nan 0.000 0.396 300 T N 1.461 115.989 114.554 -0.043 0.000 2.770 300 T HA 0.774 5.121 4.350 -0.005 0.000 0.283 300 T C 0.144 174.810 174.700 -0.056 0.000 0.988 300 T CA 0.316 62.386 62.100 -0.050 0.000 0.957 300 T CB 1.131 69.966 68.868 -0.055 0.000 0.930 300 T HN 1.819 nan 8.240 nan 0.000 0.443 301 A N 3.983 126.770 122.820 -0.057 0.000 2.317 301 A HA 0.823 5.140 4.320 -0.005 0.000 0.327 301 A C -0.418 177.121 177.584 -0.074 0.000 1.178 301 A CA -0.737 51.261 52.037 -0.066 0.000 0.817 301 A CB 0.326 19.292 19.000 -0.056 0.000 1.189 301 A HN 0.878 nan 8.150 nan 0.000 0.489 302 I N 2.164 122.674 120.570 -0.100 0.000 2.410 302 I HA 0.262 4.429 4.170 -0.005 0.000 0.286 302 I C -0.743 175.297 176.117 -0.129 0.000 1.009 302 I CA -0.467 60.765 61.300 -0.112 0.000 1.111 302 I CB 1.866 39.784 38.000 -0.137 0.000 1.262 302 I HN 0.684 nan 8.210 nan 0.000 0.443 303 D N 6.484 126.832 120.400 -0.087 0.000 2.277 303 D HA 0.670 5.307 4.640 -0.005 0.000 0.250 303 D C -0.840 175.424 176.300 -0.060 0.000 1.032 303 D CA -0.129 53.829 54.000 -0.071 0.000 0.947 303 D CB 1.428 42.204 40.800 -0.039 0.000 1.159 303 D HN 0.311 nan 8.370 nan 0.000 0.460 304 I N 2.229 122.779 120.570 -0.035 0.000 2.582 304 I HA 0.369 4.536 4.170 -0.005 0.000 0.292 304 I C -0.640 175.492 176.117 0.023 0.000 1.066 304 I CA -0.983 60.317 61.300 0.001 0.000 1.053 304 I CB 1.885 39.905 38.000 0.033 0.000 1.241 304 I HN 0.222 nan 8.210 nan 0.000 0.421 305 N N 3.336 122.050 118.700 0.024 0.000 2.292 305 N HA 0.496 5.233 4.740 -0.005 0.000 0.303 305 N C -0.816 174.713 175.510 0.031 0.000 1.140 305 N CA -0.645 52.421 53.050 0.027 0.000 0.788 305 N CB 2.248 40.745 38.487 0.017 0.000 1.361 305 N HN 0.664 nan 8.380 nan 0.000 0.489 306 S N -0.436 115.283 115.700 0.032 0.000 2.713 306 S HA 0.791 5.258 4.470 -0.005 0.000 0.283 306 S C 0.480 175.094 174.600 0.023 0.000 1.161 306 S CA -0.806 57.412 58.200 0.031 0.000 0.999 306 S CB 1.222 64.443 63.200 0.035 0.000 1.039 306 S HN 0.708 nan 8.310 nan 0.000 0.548 314 D N -0.007 120.401 120.400 0.014 0.000 2.383 314 D HA 0.262 4.900 4.640 -0.005 0.000 0.252 314 D C 1.626 177.931 176.300 0.010 0.000 1.166 314 D CA -0.412 53.593 54.000 0.009 0.000 0.879 314 D CB 0.985 41.792 40.800 0.012 0.000 1.164 314 D HN 0.251 nan 8.370 nan 0.000 0.462 315 I N 3.282 123.851 120.570 -0.001 0.000 2.252 315 I HA -0.201 3.966 4.170 -0.005 0.000 0.245 315 I C 2.530 178.641 176.117 -0.011 0.000 1.102 315 I CA 1.416 62.715 61.300 -0.002 0.000 1.385 315 I CB -0.397 37.598 38.000 -0.007 0.000 1.064 315 I HN 0.579 nan 8.210 nan 0.000 0.414 316 E N 1.238 121.412 120.200 -0.043 0.000 2.077 316 E HA -0.255 4.092 4.350 -0.005 0.000 0.193 316 E C 2.169 178.736 176.600 -0.056 0.000 0.989 316 E CA 1.788 58.123 56.400 -0.108 0.000 0.800 316 E CB -1.208 28.385 29.700 -0.179 0.000 0.746 316 E HN 0.679 nan 8.360 nan 0.000 0.452 317 E N 0.381 120.590 120.200 0.015 0.000 2.047 317 E HA -0.126 4.221 4.350 -0.005 0.000 0.191 317 E C 2.409 179.093 176.600 0.139 0.000 0.987 317 E CA 1.678 58.147 56.400 0.116 0.000 0.799 317 E CB -1.394 28.361 29.700 0.092 0.000 0.752 317 E HN 0.563 nan 8.360 nan 0.000 0.449 318 T N 0.499 115.100 114.554 0.078 0.000 2.684 318 T HA -0.021 4.326 4.350 -0.005 0.000 0.267 318 T C 2.389 177.137 174.700 0.079 0.000 1.036 318 T CA 2.001 64.140 62.100 0.065 0.000 1.148 318 T CB -0.566 68.327 68.868 0.041 0.000 0.863 318 T HN 0.618 nan 8.240 nan 0.000 0.436 319 A N 1.248 124.118 122.820 0.083 0.000 1.883 319 A HA -0.093 4.224 4.320 -0.005 0.000 0.217 319 A C 2.035 179.710 177.584 0.152 0.000 1.186 319 A CA 1.666 53.761 52.037 0.098 0.000 0.624 319 A CB -1.068 17.976 19.000 0.073 0.000 0.822 319 A HN 0.436 nan 8.150 nan 0.000 0.444 320 F N 1.501 121.461 119.950 0.017 0.000 2.046 320 F HA -0.217 4.308 4.527 -0.003 0.000 0.297 320 F C 2.227 178.048 175.800 0.035 0.000 1.123 320 F CA 1.979 60.012 58.000 0.055 0.000 1.199 320 F CB -0.682 38.419 39.000 0.168 0.000 0.972 320 F HN 0.409 nan 8.300 nan 0.000 0.474 321 N N -0.511 118.169 118.700 -0.034 0.000 2.061 321 N HA -0.211 4.526 4.740 -0.005 0.000 0.193 321 N C 1.659 177.105 175.510 -0.106 0.000 1.030 321 N CA 2.425 55.392 53.050 -0.139 0.000 0.856 321 N CB -0.324 38.153 38.487 -0.016 0.000 1.023 321 N HN 0.356 nan 8.380 nan 0.000 0.424 322 T N 1.356 115.897 114.554 -0.021 0.000 2.720 322 T HA -0.078 4.270 4.350 -0.005 0.000 0.268 322 T C 1.630 176.343 174.700 0.022 0.000 1.037 322 T CA 1.064 63.170 62.100 0.009 0.000 1.144 322 T CB -0.353 68.540 68.868 0.042 0.000 0.864 322 T HN 0.301 nan 8.240 nan 0.000 0.444 323 N N 1.196 119.907 118.700 0.019 0.000 2.120 323 N HA 0.017 4.754 4.740 -0.005 0.000 0.188 323 N C 1.872 177.335 175.510 -0.078 0.000 1.024 323 N CA 0.858 53.932 53.050 0.041 0.000 0.852 323 N CB -0.546 37.908 38.487 -0.055 0.000 1.003 323 N HN 0.359 nan 8.380 nan 0.000 0.424 324 L N 1.238 122.322 121.223 -0.232 0.000 2.017 324 L HA -0.119 4.218 4.340 -0.005 0.000 0.208 324 L C 2.143 178.947 176.870 -0.111 0.000 1.073 324 L CA 1.146 55.834 54.840 -0.253 0.000 0.745 324 L CB -0.400 41.409 42.059 -0.416 0.000 0.894 324 L HN 0.193 nan 8.230 nan 0.000 0.432 325 E N 0.178 120.331 120.200 -0.079 0.000 2.110 325 E HA -0.226 4.122 4.350 -0.005 0.000 0.193 325 E C 2.273 178.882 176.600 0.014 0.000 0.988 325 E CA 1.187 57.569 56.400 -0.030 0.000 0.804 325 E CB -0.108 29.580 29.700 -0.021 0.000 0.745 325 E HN 0.515 nan 8.360 nan 0.000 0.458 326 A N 1.570 124.425 122.820 0.057 0.000 1.873 326 A HA -0.057 4.261 4.320 -0.005 0.000 0.215 326 A C 2.426 180.091 177.584 0.134 0.000 1.186 326 A CA 1.537 53.638 52.037 0.106 0.000 0.616 326 A CB -0.578 18.529 19.000 0.178 0.000 0.823 326 A HN 0.282 nan 8.150 nan 0.000 0.442 327 A N 0.209 123.143 122.820 0.189 0.000 1.908 327 A HA -0.240 4.077 4.320 -0.005 0.000 0.218 327 A C 1.797 179.427 177.584 0.078 0.000 1.181 327 A CA 2.037 54.182 52.037 0.180 0.000 0.627 327 A CB -0.688 18.381 19.000 0.114 0.000 0.818 327 A HN 0.478 nan 8.150 nan 0.000 0.445 328 D N -0.774 119.646 120.400 0.034 0.000 2.104 328 D HA -0.156 4.481 4.640 -0.005 0.000 0.194 328 D C 1.951 178.263 176.300 0.021 0.000 0.994 328 D CA 1.781 55.789 54.000 0.015 0.000 0.830 328 D CB -0.316 40.481 40.800 -0.005 0.000 0.959 328 D HN 0.569 nan 8.370 nan 0.000 0.452 329 E N 0.520 120.733 120.200 0.023 0.000 2.072 329 E HA -0.075 4.272 4.350 -0.005 0.000 0.191 329 E C 2.204 178.811 176.600 0.012 0.000 0.985 329 E CA 0.505 56.915 56.400 0.016 0.000 0.801 329 E CB -0.331 29.378 29.700 0.014 0.000 0.750 329 E HN 0.274 nan 8.360 nan 0.000 0.452 330 I N 0.500 121.081 120.570 0.020 0.000 2.163 330 I HA -0.337 3.830 4.170 -0.005 0.000 0.243 330 I C 2.385 178.505 176.117 0.006 0.000 1.085 330 I CA 1.252 62.555 61.300 0.004 0.000 1.347 330 I CB -0.490 37.514 38.000 0.007 0.000 1.044 330 I HN 0.197 nan 8.210 nan 0.000 0.408 331 A N 0.958 123.792 122.820 0.022 0.000 1.859 331 A HA -0.307 4.010 4.320 -0.005 0.000 0.217 331 A C 2.674 180.270 177.584 0.020 0.000 1.198 331 A CA 3.044 55.094 52.037 0.022 0.000 0.629 331 A CB -1.176 17.841 19.000 0.028 0.000 0.830 331 A HN 0.414 nan 8.150 nan 0.000 0.446 332 R N -1.238 119.277 120.500 0.025 0.000 2.115 332 R HA -0.083 4.255 4.340 -0.005 0.000 0.230 332 R C 2.069 178.368 176.300 -0.002 0.000 1.111 332 R CA 1.760 57.878 56.100 0.029 0.000 0.976 332 R CB -1.100 29.227 30.300 0.045 0.000 0.870 332 R HN 0.681 nan 8.270 nan 0.000 0.445 333 Q N 0.437 120.229 119.800 -0.014 0.000 2.119 333 Q HA 0.057 4.394 4.340 -0.005 0.000 0.201 333 Q C 2.361 178.330 176.000 -0.052 0.000 0.972 333 Q CA 1.313 57.092 55.803 -0.039 0.000 0.847 333 Q CB -0.195 28.520 28.738 -0.038 0.000 0.903 333 Q HN 0.627 nan 8.270 nan 0.000 0.433 334 L N 0.103 121.304 121.223 -0.036 0.000 2.127 334 L HA -0.219 4.119 4.340 -0.005 0.000 0.211 334 L C 2.591 179.438 176.870 -0.039 0.000 1.089 334 L CA 1.274 56.091 54.840 -0.039 0.000 0.757 334 L CB -0.325 41.721 42.059 -0.022 0.000 0.899 334 L HN 0.179 nan 8.230 nan 0.000 0.434 335 R N -0.162 120.323 120.500 -0.026 0.000 2.055 335 R HA -0.027 4.310 4.340 -0.005 0.000 0.226 335 R C 2.319 178.584 176.300 -0.058 0.000 1.135 335 R CA 0.921 57.008 56.100 -0.022 0.000 0.959 335 R CB -0.373 29.932 30.300 0.009 0.000 0.854 335 R HN 0.271 nan 8.270 nan 0.000 0.431 336 L N 0.386 121.565 121.223 -0.075 0.000 2.079 336 L HA -0.185 4.152 4.340 -0.005 0.000 0.210 336 L C 2.425 179.198 176.870 -0.160 0.000 1.081 336 L CA 1.537 56.311 54.840 -0.111 0.000 0.752 336 L CB -0.333 41.663 42.059 -0.105 0.000 0.896 336 L HN 0.163 nan 8.230 nan 0.000 0.433 337 R N -0.717 119.684 120.500 -0.165 0.000 2.127 337 R HA -0.034 4.303 4.340 -0.005 0.000 0.217 337 R C -0.021 176.186 176.300 -0.154 0.000 1.074 337 R CA 0.499 56.471 56.100 -0.213 0.000 0.991 337 R CB 0.119 30.297 30.300 -0.204 0.000 0.895 337 R HN 0.130 nan 8.270 nan 0.000 0.450 338 D N -0.254 120.084 120.400 -0.104 0.000 2.914 338 D HA -0.125 4.512 4.640 -0.005 0.000 0.226 338 D C -0.956 175.302 176.300 -0.069 0.000 1.112 338 D CA 0.593 54.550 54.000 -0.072 0.000 0.778 338 D CB -1.492 39.268 40.800 -0.067 0.000 1.095 338 D HN 0.159 nan 8.370 nan 0.000 0.436 339 L N 0.190 121.369 121.223 -0.075 0.000 2.490 339 L HA 0.413 4.750 4.340 -0.005 0.000 0.274 339 L C 1.537 178.378 176.870 -0.049 0.000 1.201 339 L CA 0.810 55.609 54.840 -0.068 0.000 0.869 339 L CB 0.680 42.697 42.059 -0.070 0.000 1.123 339 L HN 0.186 nan 8.230 nan 0.000 0.484 340 G N 0.621 109.394 108.800 -0.044 0.000 2.612 340 G HA2 0.655 4.612 3.960 -0.005 0.000 0.298 340 G HA3 0.655 4.612 3.960 -0.005 0.000 0.298 340 G C -0.254 174.628 174.900 -0.032 0.000 1.336 340 G CA 0.030 45.110 45.100 -0.034 0.000 0.953 340 G HN 0.977 nan 8.290 nan 0.000 0.482 341 G N -0.608 108.177 108.800 -0.026 0.000 2.513 341 G HA2 -0.087 3.870 3.960 -0.005 0.000 0.227 341 G HA3 -0.087 3.870 3.960 -0.005 0.000 0.227 341 G C -0.348 174.537 174.900 -0.025 0.000 1.176 341 G CA -0.267 44.819 45.100 -0.024 0.000 0.967 341 G HN 1.079 nan 8.290 nan 0.000 0.587 342 L N 0.850 122.058 121.223 -0.026 0.000 2.292 342 L HA 0.704 5.041 4.340 -0.005 0.000 0.284 342 L C -0.011 176.840 176.870 -0.033 0.000 1.065 342 L CA -0.441 54.383 54.840 -0.026 0.000 0.806 342 L CB 1.102 43.147 42.059 -0.024 0.000 1.175 342 L HN 0.445 nan 8.230 nan 0.000 0.431 343 I N 3.599 124.148 120.570 -0.034 0.000 2.499 343 I HA 0.400 4.567 4.170 -0.005 0.000 0.288 343 I C -0.721 175.366 176.117 -0.050 0.000 1.048 343 I CA -0.633 60.640 61.300 -0.045 0.000 1.062 343 I CB 2.341 40.313 38.000 -0.047 0.000 1.238 343 I HN 0.142 nan 8.210 nan 0.000 0.426 344 V N 6.867 126.744 119.914 -0.063 0.000 2.448 344 V HA 0.520 4.638 4.120 -0.005 0.000 0.295 344 V C -0.174 175.848 176.094 -0.120 0.000 1.025 344 V CA -0.483 61.774 62.300 -0.071 0.000 0.859 344 V CB 1.887 33.675 31.823 -0.057 0.000 0.988 344 V HN 0.469 nan 8.190 nan 0.000 0.431 345 I N 3.341 123.807 120.570 -0.173 0.000 2.389 345 I HA 0.367 4.534 4.170 -0.005 0.000 0.288 345 I C -0.598 175.308 176.117 -0.352 0.000 0.999 345 I CA -0.330 60.763 61.300 -0.346 0.000 1.129 345 I CB 1.855 39.499 38.000 -0.594 0.000 1.288 345 I HN 0.541 nan 8.210 nan 0.000 0.444 346 D N 6.940 127.171 120.400 -0.282 0.000 2.524 346 D HA 0.264 4.901 4.640 -0.005 0.000 0.222 346 D C -0.501 175.720 176.300 -0.131 0.000 1.142 346 D CA -0.279 53.637 54.000 -0.140 0.000 0.973 346 D CB 0.166 40.929 40.800 -0.061 0.000 1.025 346 D HN 0.027 nan 8.370 nan 0.000 0.519 347 F N 2.298 122.272 119.950 0.039 0.000 2.506 347 F HA 0.198 4.722 4.527 -0.005 0.000 0.351 347 F C 1.356 177.183 175.800 0.046 0.000 1.136 347 F CA -0.485 57.541 58.000 0.042 0.000 1.298 347 F CB 0.337 39.370 39.000 0.054 0.000 1.145 347 F HN 0.191 nan 8.300 nan 0.000 0.593 348 I N 3.050 123.776 120.570 0.261 0.000 2.752 348 I HA -0.109 4.058 4.170 -0.005 0.000 0.289 348 I C 0.145 176.355 176.117 0.154 0.000 1.197 348 I CA 0.098 61.493 61.300 0.159 0.000 1.432 348 I CB -0.148 37.926 38.000 0.125 0.000 1.359 348 I HN 0.391 nan 8.210 nan 0.000 0.571 349 D N 7.745 128.211 120.400 0.111 0.000 2.487 349 D HA 0.174 4.811 4.640 -0.005 0.000 0.243 349 D C -0.177 176.160 176.300 0.061 0.000 1.154 349 D CA 0.748 54.801 54.000 0.089 0.000 0.876 349 D CB 0.595 41.432 40.800 0.063 0.000 1.161 349 D HN 0.319 nan 8.370 nan 0.000 0.478 350 M N 1.075 120.708 119.600 0.055 0.000 2.253 350 M HA 0.151 4.629 4.480 -0.005 0.000 0.314 350 M C 1.407 177.698 176.300 -0.016 0.000 1.019 350 M CA -0.684 54.621 55.300 0.008 0.000 0.932 350 M CB 2.172 34.807 32.600 0.058 0.000 1.606 350 M HN 0.290 nan 8.290 nan 0.000 0.430 351 T N -0.731 113.783 114.554 -0.066 0.000 2.812 351 T HA 0.103 4.450 4.350 -0.005 0.000 0.264 351 T C -1.493 173.185 174.700 -0.035 0.000 1.042 351 T CA 0.415 62.484 62.100 -0.051 0.000 1.140 351 T CB -1.582 67.249 68.868 -0.061 0.000 0.870 351 T HN 0.377 nan 8.240 nan 0.000 0.445 352 P HA 0.407 nan 4.420 nan 0.000 0.276 352 P C 0.716 178.065 177.300 0.081 0.000 1.230 352 P CA -0.384 62.749 63.100 0.056 0.000 0.776 352 P CB 1.326 33.165 31.700 0.231 0.000 0.888 353 V N 3.313 123.245 119.914 0.031 0.000 2.759 353 V HA -0.205 3.913 4.120 -0.005 0.000 0.256 353 V C 2.179 178.274 176.094 0.003 0.000 1.080 353 V CA 1.769 64.077 62.300 0.013 0.000 1.101 353 V CB -0.851 30.965 31.823 -0.011 0.000 0.698 353 V HN 0.609 nan 8.190 nan 0.000 0.477 354 R N -1.046 119.436 120.500 -0.030 0.000 2.161 354 R HA -0.021 4.316 4.340 -0.005 0.000 0.213 354 R C 1.920 178.110 176.300 -0.182 0.000 1.055 354 R CA 1.069 57.101 56.100 -0.112 0.000 0.996 354 R CB -0.656 29.535 30.300 -0.181 0.000 0.901 354 R HN 0.479 nan 8.270 nan 0.000 0.456 355 H N 0.860 119.819 119.070 -0.186 0.000 2.560 355 H HA -0.002 4.551 4.556 -0.005 0.000 0.283 355 H C 1.430 176.794 175.328 0.059 0.000 1.028 355 H CA 1.323 57.259 56.048 -0.187 0.000 1.221 355 H CB 0.106 29.686 29.762 -0.303 0.000 1.363 355 H HN 0.439 nan 8.280 nan 0.000 0.594 356 Q N -0.592 119.268 119.800 0.099 0.000 2.178 356 Q HA 0.040 4.378 4.340 -0.005 0.000 0.195 356 Q C 2.899 178.923 176.000 0.039 0.000 0.960 356 Q CA 0.802 56.642 55.803 0.061 0.000 0.843 356 Q CB 0.029 28.803 28.738 0.059 0.000 0.927 356 Q HN 0.503 nan 8.270 nan 0.000 0.487 357 R N 1.215 121.737 120.500 0.037 0.000 2.103 357 R HA -0.092 4.245 4.340 -0.005 0.000 0.242 357 R C 2.189 178.509 176.300 0.033 0.000 1.142 357 R CA 1.929 58.052 56.100 0.038 0.000 0.960 357 R CB -1.803 28.506 30.300 0.014 0.000 0.858 357 R HN 0.396 nan 8.270 nan 0.000 0.439 358 A N 0.085 122.938 122.820 0.056 0.000 1.930 358 A HA 0.084 4.401 4.320 -0.005 0.000 0.217 358 A C 2.568 180.178 177.584 0.044 0.000 1.175 358 A CA 1.574 53.672 52.037 0.102 0.000 0.627 358 A CB -0.239 18.922 19.000 0.269 0.000 0.815 358 A HN 0.369 nan 8.150 nan 0.000 0.443 359 V N -0.116 119.800 119.914 0.004 0.000 2.453 359 V HA -0.203 3.914 4.120 -0.005 0.000 0.247 359 V C 2.328 178.295 176.094 -0.212 0.000 1.048 359 V CA 2.010 64.175 62.300 -0.225 0.000 1.049 359 V CB -0.718 30.824 31.823 -0.467 0.000 0.672 359 V HN 0.614 nan 8.190 nan 0.000 0.457 360 E N 0.342 120.481 120.200 -0.103 0.000 2.051 360 E HA -0.202 4.145 4.350 -0.005 0.000 0.192 360 E C 2.120 178.715 176.600 -0.008 0.000 0.991 360 E CA 1.356 57.743 56.400 -0.022 0.000 0.799 360 E CB -0.173 29.555 29.700 0.047 0.000 0.748 360 E HN 0.539 nan 8.360 nan 0.000 0.449 361 N N 0.627 119.324 118.700 -0.005 0.000 2.142 361 N HA -0.135 4.602 4.740 -0.005 0.000 0.186 361 N C 1.706 177.205 175.510 -0.018 0.000 1.023 361 N CA 0.643 53.690 53.050 -0.004 0.000 0.852 361 N CB -0.209 38.278 38.487 0.001 0.000 0.998 361 N HN 0.086 nan 8.380 nan 0.000 0.424 362 R N 0.687 121.164 120.500 -0.038 0.000 2.091 362 R HA -0.102 4.235 4.340 -0.005 0.000 0.238 362 R C 2.033 178.317 176.300 -0.028 0.000 1.136 362 R CA 0.985 57.055 56.100 -0.050 0.000 0.959 362 R CB -0.430 29.812 30.300 -0.096 0.000 0.856 362 R HN 0.155 nan 8.270 nan 0.000 0.437 363 L N 0.989 122.206 121.223 -0.010 0.000 2.109 363 L HA -0.070 4.267 4.340 -0.005 0.000 0.207 363 L C 2.416 179.299 176.870 0.021 0.000 1.086 363 L CA 1.342 56.200 54.840 0.031 0.000 0.760 363 L CB -0.252 41.867 42.059 0.101 0.000 0.910 363 L HN 0.040 nan 8.230 nan 0.000 0.437 364 R N -0.478 120.028 120.500 0.010 0.000 2.117 364 R HA -0.184 4.153 4.340 -0.005 0.000 0.243 364 R C 2.039 178.336 176.300 -0.004 0.000 1.143 364 R CA 1.486 57.586 56.100 0.001 0.000 0.968 364 R CB -0.311 29.986 30.300 -0.005 0.000 0.863 364 R HN 0.418 nan 8.270 nan 0.000 0.444 365 E N 0.018 120.213 120.200 -0.009 0.000 2.158 365 E HA -0.013 4.334 4.350 -0.005 0.000 0.191 365 E C 1.817 178.410 176.600 -0.012 0.000 0.982 365 E CA 0.844 57.235 56.400 -0.015 0.000 0.823 365 E CB 0.023 29.710 29.700 -0.023 0.000 0.766 365 E HN 0.276 nan 8.360 nan 0.000 0.468 366 A N 0.844 123.661 122.820 -0.005 0.000 2.019 366 A HA -0.122 4.195 4.320 -0.005 0.000 0.219 366 A C 2.217 179.808 177.584 0.011 0.000 1.164 366 A CA 1.631 53.669 52.037 0.001 0.000 0.644 366 A CB -0.315 18.692 19.000 0.010 0.000 0.805 366 A HN 0.184 nan 8.150 nan 0.000 0.449 367 V N -4.318 115.603 119.914 0.013 0.000 3.621 367 V HA 0.320 4.437 4.120 -0.005 0.000 0.285 367 V C 2.275 178.378 176.094 0.014 0.000 1.346 367 V CA 0.996 63.307 62.300 0.017 0.000 1.104 367 V CB -1.283 30.549 31.823 0.015 0.000 0.913 367 V HN 0.492 nan 8.190 nan 0.000 0.432 368 R N 0.311 120.815 120.500 0.006 0.000 2.127 368 R HA -0.153 4.184 4.340 -0.005 0.000 0.238 368 R C 2.000 178.309 176.300 0.016 0.000 1.134 368 R CA 2.136 58.239 56.100 0.004 0.000 0.975 368 R CB -1.238 29.056 30.300 -0.011 0.000 0.865 368 R HN 0.669 nan 8.270 nan 0.000 0.447 369 Q N 0.880 120.693 119.800 0.021 0.000 2.046 369 Q HA -0.052 4.285 4.340 -0.005 0.000 0.200 369 Q C 0.355 176.383 176.000 0.047 0.000 0.975 369 Q CA 0.615 56.443 55.803 0.042 0.000 0.836 369 Q CB -0.628 28.151 28.738 0.069 0.000 0.896 369 Q HN 0.660 nan 8.270 nan 0.000 0.428 370 D N 0.039 120.464 120.400 0.043 0.000 2.506 370 D HA -0.055 4.582 4.640 -0.005 0.000 0.234 370 D C 1.183 177.482 176.300 -0.002 0.000 1.143 370 D CA 0.714 54.733 54.000 0.033 0.000 0.871 370 D CB 0.795 41.610 40.800 0.026 0.000 1.190 370 D HN 0.168 nan 8.370 nan 0.000 0.459 371 R N 2.861 123.340 120.500 -0.035 0.000 2.153 371 R HA 0.275 4.612 4.340 -0.005 0.000 0.218 371 R C 1.258 177.523 176.300 -0.058 0.000 1.072 371 R CA 1.161 57.202 56.100 -0.099 0.000 0.990 371 R CB -0.746 29.436 30.300 -0.198 0.000 0.889 371 R HN 0.611 nan 8.270 nan 0.000 0.452 372 A N 0.493 123.297 122.820 -0.026 0.000 2.371 372 A HA 0.604 4.922 4.320 -0.005 0.000 0.257 372 A C 0.792 178.370 177.584 -0.010 0.000 1.089 372 A CA 0.115 52.141 52.037 -0.018 0.000 0.794 372 A CB -0.046 18.947 19.000 -0.011 0.000 1.029 372 A HN 0.968 nan 8.150 nan 0.000 0.488 373 R N 1.309 121.804 120.500 -0.009 0.000 2.370 373 R HA 0.516 4.854 4.340 -0.005 0.000 0.309 373 R C -0.546 175.751 176.300 -0.005 0.000 1.059 373 R CA 0.359 56.457 56.100 -0.003 0.000 0.981 373 R CB -0.634 29.663 30.300 -0.004 0.000 0.972 373 R HN 0.677 nan 8.270 nan 0.000 0.437 374 I N 1.992 122.560 120.570 -0.003 0.000 2.474 374 I HA 0.302 4.469 4.170 -0.005 0.000 0.294 374 I C -0.097 176.015 176.117 -0.009 0.000 1.005 374 I CA -0.663 60.634 61.300 -0.006 0.000 1.113 374 I CB 2.384 40.383 38.000 -0.002 0.000 1.289 374 I HN 0.665 nan 8.210 nan 0.000 0.436 375 Q N 6.754 126.546 119.800 -0.013 0.000 2.292 375 Q HA 0.604 4.941 4.340 -0.005 0.000 0.270 375 Q C -1.315 174.669 176.000 -0.026 0.000 1.024 375 Q CA -0.611 55.180 55.803 -0.020 0.000 0.768 375 Q CB 3.175 31.902 28.738 -0.018 0.000 1.250 375 Q HN 0.515 nan 8.270 nan 0.000 0.447 376 I N 1.585 122.130 120.570 -0.041 0.000 2.433 376 I HA 0.312 4.479 4.170 -0.005 0.000 0.292 376 I C 0.322 176.372 176.117 -0.112 0.000 1.001 376 I CA -0.422 60.849 61.300 -0.048 0.000 1.119 376 I CB 1.999 39.983 38.000 -0.027 0.000 1.289 376 I HN 0.588 nan 8.210 nan 0.000 0.438 377 S N 4.572 120.215 115.700 -0.096 0.000 2.738 377 S HA 0.520 4.987 4.470 -0.005 0.000 0.284 377 S C -0.158 174.339 174.600 -0.171 0.000 1.146 377 S CA -0.760 57.342 58.200 -0.163 0.000 0.997 377 S CB 0.957 64.136 63.200 -0.034 0.000 1.081 377 S HN 0.486 nan 8.310 nan 0.000 0.553 378 H N -0.144 118.962 119.070 0.060 0.000 2.546 378 H HA 0.338 4.891 4.556 -0.004 0.000 0.365 378 H C -0.025 175.356 175.328 0.089 0.000 1.220 378 H CA -0.398 55.689 56.048 0.065 0.000 1.386 378 H CB 0.402 30.191 29.762 0.045 0.000 1.510 378 H HN 0.526 nan 8.280 nan 0.000 0.591 379 I N 2.497 123.206 120.570 0.233 0.000 2.578 379 I HA -0.095 4.072 4.170 -0.005 0.000 0.286 379 I C 1.117 177.331 176.117 0.162 0.000 1.126 379 I CA -0.022 61.397 61.300 0.198 0.000 1.380 379 I CB -0.038 38.075 38.000 0.188 0.000 1.408 379 I HN 0.496 nan 8.210 nan 0.000 0.532 380 S N 6.600 122.401 115.700 0.167 0.000 2.587 380 S HA 0.036 4.503 4.470 -0.005 0.000 0.260 380 S C 1.374 176.028 174.600 0.090 0.000 1.353 380 S CA -0.584 57.709 58.200 0.154 0.000 0.995 380 S CB 0.627 63.971 63.200 0.240 0.000 0.912 380 S HN 0.833 nan 8.310 nan 0.000 0.568 381 R N -0.346 120.137 120.500 -0.028 0.000 2.293 381 R HA -0.024 4.313 4.340 -0.005 0.000 0.219 381 R C 0.816 176.947 176.300 -0.281 0.000 1.091 381 R CA 1.346 57.331 56.100 -0.192 0.000 1.004 381 R CB -0.745 29.366 30.300 -0.315 0.000 0.865 381 R HN 0.651 nan 8.270 nan 0.000 0.469 382 F N 0.655 120.627 119.950 0.038 0.000 2.789 382 F HA 0.325 4.850 4.527 -0.003 0.000 0.300 382 F C 1.569 177.396 175.800 0.045 0.000 1.132 382 F CA 0.629 58.650 58.000 0.034 0.000 1.404 382 F CB 0.654 39.669 39.000 0.026 0.000 1.114 382 F HN 0.305 nan 8.300 nan 0.000 0.584 383 G N 1.163 110.080 108.800 0.195 0.000 2.132 383 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.228 383 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.228 383 G C -0.156 174.854 174.900 0.185 0.000 1.000 383 G CA -0.337 44.867 45.100 0.173 0.000 0.693 383 G HN 0.249 nan 8.290 nan 0.000 0.515 384 L N -0.269 121.066 121.223 0.186 0.000 2.325 384 L HA 0.783 5.120 4.340 -0.005 0.000 0.278 384 L C -0.027 176.924 176.870 0.136 0.000 1.023 384 L CA -1.296 53.620 54.840 0.126 0.000 0.811 384 L CB 1.778 43.892 42.059 0.091 0.000 1.249 384 L HN 0.113 nan 8.230 nan 0.000 0.431 385 L N 2.986 124.265 121.223 0.093 0.000 2.298 385 L HA 0.398 4.735 4.340 -0.005 0.000 0.284 385 L C -0.439 176.451 176.870 0.034 0.000 1.013 385 L CA 0.033 54.939 54.840 0.109 0.000 0.824 385 L CB 1.354 43.542 42.059 0.216 0.000 1.221 385 L HN 0.498 nan 8.230 nan 0.000 0.418 386 E N 6.558 126.780 120.200 0.037 0.000 2.216 386 E HA 0.627 4.974 4.350 -0.005 0.000 0.279 386 E C -0.713 175.889 176.600 0.002 0.000 0.997 386 E CA -0.414 55.992 56.400 0.009 0.000 0.817 386 E CB 1.608 31.316 29.700 0.013 0.000 1.096 386 E HN 0.697 nan 8.360 nan 0.000 0.393 387 M N -0.515 119.079 119.600 -0.010 0.000 2.520 387 M HA 0.533 5.011 4.480 -0.005 0.000 0.283 387 M C -1.077 175.213 176.300 -0.017 0.000 1.237 387 M CA -0.898 54.395 55.300 -0.012 0.000 0.885 387 M CB 2.235 34.832 32.600 -0.005 0.000 1.727 387 M HN 0.373 nan 8.290 nan 0.000 0.468 388 S N 1.183 116.873 115.700 -0.016 0.000 2.566 388 S HA 0.848 5.315 4.470 -0.005 0.000 0.298 388 S C -0.976 173.614 174.600 -0.016 0.000 1.083 388 S CA -0.886 57.304 58.200 -0.017 0.000 0.978 388 S CB 2.406 65.597 63.200 -0.015 0.000 1.073 388 S HN 0.994 nan 8.310 nan 0.000 0.491 389 R N 1.208 121.698 120.500 -0.018 0.000 2.538 389 R HA 0.313 4.651 4.340 -0.005 0.000 0.292 389 R C -0.847 175.443 176.300 -0.018 0.000 1.008 389 R CA -0.440 55.650 56.100 -0.017 0.000 0.896 389 R CB 1.622 31.911 30.300 -0.019 0.000 1.187 389 R HN 0.904 nan 8.270 nan 0.000 0.440 390 Q N 2.341 122.131 119.800 -0.015 0.000 2.286 390 Q HA 0.086 4.423 4.340 -0.005 0.000 0.290 390 Q C -0.568 175.421 176.000 -0.018 0.000 1.049 390 Q CA 0.263 56.056 55.803 -0.016 0.000 0.923 390 Q CB 0.631 29.359 28.738 -0.015 0.000 1.183 390 Q HN 0.672 nan 8.270 nan 0.000 0.383 391 R N 4.854 125.343 120.500 -0.019 0.000 2.296 391 R HA 0.195 4.532 4.340 -0.005 0.000 0.323 391 R C 0.339 176.629 176.300 -0.017 0.000 1.067 391 R CA 0.022 56.109 56.100 -0.020 0.000 0.946 391 R CB -0.269 30.019 30.300 -0.021 0.000 0.991 391 R HN 0.867 nan 8.270 nan 0.000 0.448 392 L N 0.758 121.972 121.223 -0.015 0.000 2.202 392 L HA 0.126 4.463 4.340 -0.005 0.000 0.205 392 L C 0.808 177.673 176.870 -0.008 0.000 1.083 392 L CA 1.426 56.260 54.840 -0.009 0.000 0.790 392 L CB 0.197 42.258 42.059 0.003 0.000 0.942 392 L HN 0.907 nan 8.230 nan 0.000 0.452 397 G N -0.536 108.049 108.800 -0.359 0.000 3.020 397 G HA2 0.139 4.096 3.960 -0.005 0.000 0.217 397 G HA3 0.139 4.096 3.960 -0.005 0.000 0.217 397 G C 0.949 175.810 174.900 -0.066 0.000 1.144 397 G CA 0.604 45.498 45.100 -0.344 0.000 0.760 397 G HN 0.415 nan 8.290 nan 0.000 0.548 398 E N 0.738 120.913 120.200 -0.041 0.000 2.057 398 E HA -0.048 4.299 4.350 -0.005 0.000 0.190 398 E C 2.604 179.231 176.600 0.045 0.000 0.969 398 E CA 1.172 57.579 56.400 0.010 0.000 0.812 398 E CB 0.175 29.870 29.700 -0.007 0.000 0.777 398 E HN 0.467 nan 8.360 nan 0.000 0.455 399 S N -0.598 115.129 115.700 0.045 0.000 2.524 399 S HA 0.139 4.606 4.470 -0.005 0.000 0.216 399 S C 1.697 176.349 174.600 0.086 0.000 0.987 399 S CA 0.055 58.287 58.200 0.054 0.000 0.909 399 S CB 0.622 63.843 63.200 0.035 0.000 0.781 399 S HN -0.081 nan 8.310 nan 0.000 0.521 400 S N 0.142 115.942 115.700 0.167 0.000 2.578 400 S HA 0.368 4.836 4.470 -0.005 0.000 0.228 400 S C -0.516 174.212 174.600 0.214 0.000 1.022 400 S CA -0.363 57.975 58.200 0.230 0.000 0.967 400 S CB 0.222 63.656 63.200 0.390 0.000 0.914 400 S HN 0.571 nan 8.310 nan 0.000 0.515 401 H N 1.071 120.120 119.070 -0.034 0.000 2.834 401 H HA 0.601 5.154 4.556 -0.005 0.000 0.369 401 H C -0.013 175.280 175.328 -0.059 0.000 1.174 401 H CA -0.953 55.047 56.048 -0.080 0.000 1.165 401 H CB 0.975 30.741 29.762 0.006 0.000 1.820 401 H HN 0.331 nan 8.280 nan 0.000 0.558 402 H N -1.584 117.564 119.070 0.130 0.000 2.928 402 H HA 0.569 5.122 4.556 -0.005 0.000 0.371 402 H C -1.135 174.237 175.328 0.073 0.000 1.186 402 H CA -1.367 54.730 56.048 0.082 0.000 1.134 402 H CB 0.857 30.645 29.762 0.044 0.000 1.824 402 H HN 0.250 nan 8.280 nan 0.000 0.554 403 V N 1.432 121.478 119.914 0.220 0.000 2.485 403 V HA -0.100 4.017 4.120 -0.005 0.000 0.287 403 V C 1.252 177.401 176.094 0.092 0.000 1.022 403 V CA -0.499 61.875 62.300 0.124 0.000 1.067 403 V CB 0.129 31.995 31.823 0.072 0.000 0.967 403 V HN 0.872 nan 8.190 nan 0.000 0.479 404 C N 9.062 128.421 119.300 0.098 0.000 2.271 404 C HA 0.031 4.488 4.460 -0.005 0.000 0.397 404 C C -0.316 174.700 174.990 0.045 0.000 1.533 404 C CA -0.552 58.510 59.018 0.074 0.000 1.433 404 C CB -0.355 27.423 27.740 0.063 0.000 2.511 404 C HN 0.832 nan 8.230 nan 0.000 0.610 405 P HA -0.042 nan 4.420 nan 0.000 0.225 405 P C 1.599 178.950 177.300 0.084 0.000 1.156 405 P CA 0.959 64.060 63.100 0.001 0.000 0.787 405 P CB -0.035 31.628 31.700 -0.061 0.000 0.802 406 R N 0.293 120.848 120.500 0.093 0.000 2.057 406 R HA -0.093 4.244 4.340 -0.005 0.000 0.229 406 R C 1.845 178.226 176.300 0.135 0.000 1.136 406 R CA 2.116 58.303 56.100 0.146 0.000 0.952 406 R CB -1.043 29.301 30.300 0.073 0.000 0.848 406 R HN 0.284 nan 8.270 nan 0.000 0.430 407 C N -0.460 118.869 119.300 0.050 0.000 2.906 407 C HA 0.464 4.921 4.460 -0.005 0.000 0.274 407 C C 0.519 175.505 174.990 -0.006 0.000 1.257 407 C CA -0.069 58.937 59.018 -0.021 0.000 1.695 407 C CB -0.289 27.440 27.740 -0.018 0.000 1.958 407 C HN 0.546 nan 8.230 nan 0.000 0.619 408 S N 0.276 116.005 115.700 0.049 0.000 3.698 408 S HA -0.036 4.431 4.470 -0.005 0.000 0.338 408 S C 1.333 175.949 174.600 0.028 0.000 1.089 408 S CA 1.281 59.510 58.200 0.048 0.000 0.991 408 S CB -1.796 61.431 63.200 0.045 0.000 0.909 408 S HN 2.342 nan 8.310 nan 0.000 0.485 409 G N -0.564 108.256 108.800 0.034 0.000 2.212 409 G HA2 -0.360 3.597 3.960 -0.005 0.000 0.266 409 G HA3 -0.360 3.597 3.960 -0.005 0.000 0.266 409 G C 0.278 175.189 174.900 0.020 0.000 0.978 409 G CA 1.169 46.288 45.100 0.033 0.000 0.632 409 G HN 1.735 nan 8.290 nan 0.000 0.537 410 T N -2.072 112.485 114.554 0.006 0.000 2.870 410 T HA 0.666 5.013 4.350 -0.005 0.000 0.277 410 T C 0.745 175.442 174.700 -0.006 0.000 1.000 410 T CA 0.198 62.297 62.100 -0.002 0.000 0.982 410 T CB 1.837 70.698 68.868 -0.012 0.000 1.249 410 T HN 1.456 nan 8.240 nan 0.000 0.589 411 G N 0.477 109.272 108.800 -0.009 0.000 2.444 411 G HA2 0.473 4.430 3.960 -0.005 0.000 0.303 411 G HA3 0.473 4.430 3.960 -0.005 0.000 0.303 411 G C -0.370 174.516 174.900 -0.023 0.000 1.032 411 G CA -0.472 44.621 45.100 -0.012 0.000 1.137 411 G HN 0.726 nan 8.290 nan 0.000 0.430 412 T N 1.266 115.801 114.554 -0.032 0.000 3.410 412 T HA 0.416 4.763 4.350 -0.005 0.000 0.328 412 T C 0.054 174.722 174.700 -0.054 0.000 1.567 412 T CA -0.130 61.940 62.100 -0.050 0.000 1.626 412 T CB 0.755 69.576 68.868 -0.078 0.000 0.939 412 T HN 0.737 nan 8.240 nan 0.000 0.656 413 V N 2.308 122.199 119.914 -0.039 0.000 2.289 413 V HA 0.619 4.736 4.120 -0.005 0.000 0.272 413 V C 0.214 176.286 176.094 -0.036 0.000 1.026 413 V CA -1.054 61.224 62.300 -0.037 0.000 0.807 413 V CB 0.554 32.361 31.823 -0.027 0.000 1.044 413 V HN 0.532 nan 8.190 nan 0.000 0.443 414 R N 3.856 124.333 120.500 -0.038 0.000 2.316 414 R HA 0.312 4.649 4.340 -0.005 0.000 0.314 414 R C -0.530 175.740 176.300 -0.051 0.000 1.069 414 R CA -0.556 55.522 56.100 -0.037 0.000 0.959 414 R CB 0.468 30.753 30.300 -0.025 0.000 0.987 414 R HN 0.805 nan 8.270 nan 0.000 0.446 415 D N 2.839 123.204 120.400 -0.059 0.000 2.525 415 D HA -0.099 4.539 4.640 -0.005 0.000 0.235 415 D C 0.932 177.158 176.300 -0.122 0.000 1.137 415 D CA 0.622 54.573 54.000 -0.082 0.000 0.868 415 D CB 0.510 41.262 40.800 -0.081 0.000 1.180 415 D HN 0.598 nan 8.370 nan 0.000 0.465 416 N N 1.713 120.323 118.700 -0.149 0.000 2.073 416 N HA -0.280 4.457 4.740 -0.005 0.000 0.199 416 N C 1.146 176.452 175.510 -0.339 0.000 1.023 416 N CA 1.514 54.439 53.050 -0.209 0.000 0.880 416 N CB 0.036 38.387 38.487 -0.227 0.000 1.052 416 N HN 0.464 nan 8.380 nan 0.000 0.449 417 E N 0.394 120.318 120.200 -0.460 0.000 2.031 417 E HA -0.147 4.200 4.350 -0.005 0.000 0.193 417 E C 2.057 178.526 176.600 -0.218 0.000 0.994 417 E CA 1.037 57.098 56.400 -0.564 0.000 0.800 417 E CB -0.359 29.091 29.700 -0.416 0.000 0.752 417 E HN 0.161 nan 8.360 nan 0.000 0.447 418 S N 0.003 115.619 115.700 -0.139 0.000 2.368 418 S HA -0.142 4.325 4.470 -0.005 0.000 0.225 418 S C 1.866 176.427 174.600 -0.065 0.000 1.030 418 S CA 0.959 59.117 58.200 -0.071 0.000 0.999 418 S CB -0.238 62.930 63.200 -0.054 0.000 0.844 418 S HN 0.214 nan 8.310 nan 0.000 0.459 419 L N 1.530 122.703 121.223 -0.083 0.000 2.056 419 L HA 0.036 4.374 4.340 -0.005 0.000 0.207 419 L C 2.384 179.192 176.870 -0.104 0.000 1.078 419 L CA 2.034 56.831 54.840 -0.072 0.000 0.749 419 L CB -1.109 40.917 42.059 -0.055 0.000 0.901 419 L HN 0.251 nan 8.230 nan 0.000 0.433 420 S N -0.374 115.270 115.700 -0.093 0.000 2.348 420 S HA -0.153 4.315 4.470 -0.005 0.000 0.221 420 S C 1.920 176.519 174.600 -0.002 0.000 1.033 420 S CA 1.720 59.906 58.200 -0.023 0.000 1.010 420 S CB -0.501 62.770 63.200 0.118 0.000 0.891 420 S HN 0.456 nan 8.310 nan 0.000 0.442 421 L N 1.166 122.402 121.223 0.022 0.000 2.083 421 L HA -0.111 4.226 4.340 -0.005 0.000 0.209 421 L C 2.712 179.571 176.870 -0.018 0.000 1.083 421 L CA 1.225 56.080 54.840 0.024 0.000 0.752 421 L CB -0.621 41.459 42.059 0.036 0.000 0.899 421 L HN 0.328 nan 8.230 nan 0.000 0.433 422 S N 0.290 115.965 115.700 -0.041 0.000 2.368 422 S HA -0.160 4.307 4.470 -0.005 0.000 0.225 422 S C 1.978 176.515 174.600 -0.105 0.000 1.030 422 S CA 1.284 59.453 58.200 -0.051 0.000 0.999 422 S CB -0.222 62.956 63.200 -0.037 0.000 0.844 422 S HN 0.314 nan 8.310 nan 0.000 0.459 423 I N 0.938 121.383 120.570 -0.208 0.000 2.252 423 I HA -0.118 4.050 4.170 -0.005 0.000 0.245 423 I C 2.348 178.384 176.117 -0.135 0.000 1.102 423 I CA 0.821 61.937 61.300 -0.307 0.000 1.385 423 I CB -0.372 37.356 38.000 -0.454 0.000 1.064 423 I HN 0.320 nan 8.210 nan 0.000 0.414 424 L N 1.507 122.685 121.223 -0.076 0.000 2.042 424 L HA -0.251 4.087 4.340 -0.005 0.000 0.210 424 L C 2.909 179.765 176.870 -0.022 0.000 1.076 424 L CA 2.509 57.330 54.840 -0.032 0.000 0.749 424 L CB -0.900 41.156 42.059 -0.005 0.000 0.893 424 L HN 0.194 nan 8.230 nan 0.000 0.432 425 R N -0.620 119.868 120.500 -0.021 0.000 2.115 425 R HA -0.086 4.252 4.340 -0.005 0.000 0.230 425 R C 2.040 178.337 176.300 -0.005 0.000 1.111 425 R CA 1.662 57.756 56.100 -0.009 0.000 0.976 425 R CB -1.738 28.559 30.300 -0.004 0.000 0.870 425 R HN 0.472 nan 8.270 nan 0.000 0.445 426 L N 0.427 121.643 121.223 -0.012 0.000 2.156 426 L HA 0.130 4.467 4.340 -0.005 0.000 0.208 426 L C 2.279 179.156 176.870 0.012 0.000 1.095 426 L CA 1.313 56.158 54.840 0.010 0.000 0.770 426 L CB -0.222 41.851 42.059 0.025 0.000 0.914 426 L HN 0.425 nan 8.230 nan 0.000 0.439 427 I N -0.459 120.109 120.570 -0.003 0.000 2.179 427 I HA -0.304 3.864 4.170 -0.005 0.000 0.242 427 I C 2.490 178.608 176.117 0.002 0.000 1.088 427 I CA 1.677 62.980 61.300 0.004 0.000 1.357 427 I CB -0.347 37.653 38.000 -0.001 0.000 1.051 427 I HN 0.367 nan 8.210 nan 0.000 0.409 428 E N 1.223 121.422 120.200 -0.001 0.000 2.077 428 E HA -0.254 4.093 4.350 -0.005 0.000 0.193 428 E C 2.068 178.669 176.600 0.001 0.000 0.989 428 E CA 1.381 57.781 56.400 -0.001 0.000 0.800 428 E CB 0.011 29.710 29.700 -0.001 0.000 0.746 428 E HN 0.430 nan 8.360 nan 0.000 0.452 429 E N -0.032 120.171 120.200 0.005 0.000 2.118 429 E HA -0.204 4.143 4.350 -0.005 0.000 0.195 429 E C 2.058 178.662 176.600 0.006 0.000 0.992 429 E CA 0.982 57.386 56.400 0.007 0.000 0.804 429 E CB 0.026 29.733 29.700 0.013 0.000 0.741 429 E HN 0.310 nan 8.360 nan 0.000 0.458 430 E N 0.297 120.501 120.200 0.007 0.000 2.107 430 E HA -0.104 4.243 4.350 -0.005 0.000 0.191 430 E C 2.003 178.598 176.600 -0.008 0.000 0.982 430 E CA 0.802 57.203 56.400 0.002 0.000 0.809 430 E CB -0.151 29.552 29.700 0.004 0.000 0.756 430 E HN 0.201 nan 8.360 nan 0.000 0.459 431 A N 0.787 123.602 122.820 -0.008 0.000 2.070 431 A HA -0.123 4.194 4.320 -0.005 0.000 0.220 431 A C 2.064 179.642 177.584 -0.009 0.000 1.159 431 A CA 0.852 52.882 52.037 -0.012 0.000 0.656 431 A CB -0.243 18.752 19.000 -0.009 0.000 0.800 431 A HN 0.104 nan 8.150 nan 0.000 0.453 432 L N -0.305 120.915 121.223 -0.006 0.000 2.179 432 L HA 0.066 4.403 4.340 -0.005 0.000 0.208 432 L C 0.969 177.836 176.870 -0.005 0.000 1.096 432 L CA 0.995 55.833 54.840 -0.004 0.000 0.779 432 L CB -0.610 41.448 42.059 -0.002 0.000 0.922 432 L HN 0.230 nan 8.230 nan 0.000 0.443 433 K N 1.681 122.077 120.400 -0.005 0.000 2.484 433 K HA 0.156 4.473 4.320 -0.005 0.000 0.280 433 K C 0.595 177.190 176.600 -0.008 0.000 1.013 433 K CA 0.282 56.566 56.287 -0.006 0.000 1.029 433 K CB 0.053 32.550 32.500 -0.006 0.000 0.902 433 K HN 0.276 nan 8.250 nan 0.000 0.481 434 E N 1.538 121.734 120.200 -0.006 0.000 2.414 434 E HA 0.130 4.478 4.350 -0.005 0.000 0.263 434 E C 0.841 177.435 176.600 -0.008 0.000 1.000 434 E CA 0.446 56.842 56.400 -0.006 0.000 0.914 434 E CB -0.609 29.088 29.700 -0.005 0.000 0.948 434 E HN 0.811 nan 8.360 nan 0.000 0.444 435 N N 0.736 119.430 118.700 -0.010 0.000 2.901 435 N HA -0.156 4.581 4.740 -0.005 0.000 0.248 435 N C 0.631 176.131 175.510 -0.017 0.000 1.044 435 N CA 1.121 54.165 53.050 -0.011 0.000 0.847 435 N CB -2.330 36.151 38.487 -0.010 0.000 1.127 435 N HN 0.976 nan 8.380 nan 0.000 0.562 436 T N 0.240 114.783 114.554 -0.019 0.000 2.749 436 T HA 0.408 4.755 4.350 -0.005 0.000 0.295 436 T C 1.194 175.877 174.700 -0.029 0.000 0.936 436 T CA 0.336 62.418 62.100 -0.029 0.000 1.060 436 T CB 1.695 70.546 68.868 -0.029 0.000 0.904 436 T HN 0.539 nan 8.240 nan 0.000 0.500 437 Q N 2.774 122.552 119.800 -0.037 0.000 2.200 437 Q HA 0.152 4.489 4.340 -0.005 0.000 0.197 437 Q C 0.115 176.092 176.000 -0.040 0.000 0.953 437 Q CA 1.336 57.120 55.803 -0.030 0.000 0.851 437 Q CB 0.528 29.251 28.738 -0.024 0.000 0.938 437 Q HN 0.828 nan 8.270 nan 0.000 0.488 438 E N -1.645 118.509 120.200 -0.077 0.000 2.433 438 E HA 0.556 4.904 4.350 -0.005 0.000 0.278 438 E C -1.930 174.552 176.600 -0.197 0.000 0.976 438 E CA -0.795 55.542 56.400 -0.104 0.000 0.793 438 E CB 2.521 32.173 29.700 -0.079 0.000 1.311 438 E HN -0.073 nan 8.360 nan 0.000 0.460 439 V N 1.268 121.080 119.914 -0.170 0.000 2.638 439 V HA 0.428 4.545 4.120 -0.005 0.000 0.306 439 V C -1.763 174.275 176.094 -0.094 0.000 1.052 439 V CA -0.413 61.780 62.300 -0.178 0.000 0.885 439 V CB 1.436 33.226 31.823 -0.056 0.000 0.999 439 V HN 0.713 nan 8.190 nan 0.000 0.424 440 H N 5.220 124.310 119.070 0.033 0.000 2.476 440 H HA 0.759 5.312 4.556 -0.005 0.000 0.328 440 H C 0.041 175.409 175.328 0.068 0.000 1.073 440 H CA -0.261 55.812 56.048 0.042 0.000 1.229 440 H CB 1.899 31.683 29.762 0.037 0.000 1.432 440 H HN 0.882 nan 8.280 nan 0.000 0.477 441 A N 4.878 127.811 122.820 0.188 0.000 2.394 441 A HA 0.340 4.657 4.320 -0.005 0.000 0.333 441 A C -0.236 177.437 177.584 0.149 0.000 1.397 441 A CA -0.628 51.498 52.037 0.149 0.000 0.884 441 A CB -0.343 18.700 19.000 0.073 0.000 1.147 441 A HN 0.717 nan 8.150 nan 0.000 0.505 442 I N 3.950 124.637 120.570 0.196 0.000 2.308 442 I HA 0.328 4.495 4.170 -0.005 0.000 0.293 442 I C 0.060 176.292 176.117 0.191 0.000 1.078 442 I CA -0.249 61.157 61.300 0.176 0.000 1.292 442 I CB 0.738 38.853 38.000 0.192 0.000 1.423 442 I HN 0.467 nan 8.210 nan 0.000 0.493 443 V N 4.442 124.439 119.914 0.137 0.000 3.001 443 V HA 0.695 4.812 4.120 -0.005 0.000 0.314 443 V C -2.779 173.378 176.094 0.105 0.000 1.099 443 V CA -2.876 59.501 62.300 0.128 0.000 0.989 443 V CB 1.596 33.463 31.823 0.074 0.000 1.040 443 V HN 0.328 nan 8.190 nan 0.000 0.434 444 P HA 0.174 nan 4.420 nan 0.000 0.268 444 P C 1.156 178.494 177.300 0.063 0.000 1.208 444 P CA 0.070 63.218 63.100 0.080 0.000 0.777 444 P CB 0.712 32.459 31.700 0.078 0.000 0.875 445 V N 4.490 124.437 119.914 0.054 0.000 2.278 445 V HA -0.218 3.899 4.120 -0.005 0.000 0.251 445 V C -0.691 175.433 176.094 0.050 0.000 1.062 445 V CA 2.586 64.915 62.300 0.048 0.000 1.038 445 V CB -2.330 29.515 31.823 0.037 0.000 0.646 445 V HN 0.694 nan 8.190 nan 0.000 0.447 446 P HA -0.064 nan 4.420 nan 0.000 0.221 446 P C 1.757 179.100 177.300 0.072 0.000 1.150 446 P CA 1.064 64.194 63.100 0.051 0.000 0.800 446 P CB -0.048 31.668 31.700 0.027 0.000 0.787 447 I N -0.021 120.583 120.570 0.057 0.000 2.202 447 I HA -0.169 3.998 4.170 -0.005 0.000 0.242 447 I C 2.221 178.396 176.117 0.097 0.000 1.091 447 I CA 1.584 62.923 61.300 0.065 0.000 1.368 447 I CB -1.848 36.169 38.000 0.028 0.000 1.058 447 I HN -0.072 nan 8.210 nan 0.000 0.410 448 A N 0.011 122.875 122.820 0.073 0.000 1.930 448 A HA -0.199 4.118 4.320 -0.005 0.000 0.217 448 A C 2.619 180.242 177.584 0.065 0.000 1.175 448 A CA 2.004 54.079 52.037 0.064 0.000 0.627 448 A CB -0.783 18.251 19.000 0.056 0.000 0.815 448 A HN 0.420 nan 8.150 nan 0.000 0.443 449 S N -1.883 113.862 115.700 0.075 0.000 2.356 449 S HA -0.217 4.250 4.470 -0.005 0.000 0.223 449 S C 1.912 176.562 174.600 0.084 0.000 1.032 449 S CA 1.758 60.000 58.200 0.070 0.000 1.005 449 S CB -0.541 62.702 63.200 0.073 0.000 0.867 449 S HN 0.645 nan 8.310 nan 0.000 0.449 450 Y N 1.646 121.945 120.300 -0.002 0.000 2.163 450 Y HA 0.037 4.584 4.550 -0.005 0.000 0.288 450 Y C 2.028 177.923 175.900 -0.009 0.000 1.136 450 Y CA 1.696 59.792 58.100 -0.006 0.000 1.147 450 Y CB -0.359 38.095 38.460 -0.010 0.000 0.987 450 Y HN 0.240 nan 8.280 nan 0.000 0.509 451 L N -0.574 120.695 121.223 0.077 0.000 2.093 451 L HA -0.208 4.129 4.340 -0.005 0.000 0.208 451 L C 1.882 178.719 176.870 -0.054 0.000 1.085 451 L CA 1.165 56.004 54.840 -0.001 0.000 0.755 451 L CB -0.402 41.682 42.059 0.042 0.000 0.904 451 L HN 0.264 nan 8.230 nan 0.000 0.435 452 L N -1.037 120.168 121.223 -0.030 0.000 2.592 452 L HA 0.067 4.405 4.340 -0.005 0.000 0.227 452 L C 1.586 178.427 176.870 -0.049 0.000 1.127 452 L CA -0.009 54.814 54.840 -0.028 0.000 0.884 452 L CB -0.191 41.868 42.059 0.000 0.000 1.065 452 L HN 0.307 nan 8.230 nan 0.000 0.457 453 N N -0.565 118.082 118.700 -0.087 0.000 3.046 453 N HA -0.003 4.734 4.740 -0.005 0.000 0.240 453 N C 1.315 176.727 175.510 -0.163 0.000 1.017 453 N CA 0.238 53.230 53.050 -0.098 0.000 1.126 453 N CB 0.266 38.712 38.487 -0.069 0.000 1.642 453 N HN 0.035 nan 8.380 nan 0.000 0.548 454 E N 1.355 121.378 120.200 -0.296 0.000 2.153 454 E HA -0.071 4.276 4.350 -0.005 0.000 0.194 454 E C 1.469 177.863 176.600 -0.344 0.000 0.988 454 E CA 1.494 57.650 56.400 -0.408 0.000 0.811 454 E CB -0.052 29.133 29.700 -0.859 0.000 0.746 454 E HN 0.364 nan 8.360 nan 0.000 0.466 455 K N -0.098 120.111 120.400 -0.319 0.000 2.514 455 K HA 0.393 4.710 4.320 -0.005 0.000 0.207 455 K C 1.679 178.216 176.600 -0.104 0.000 1.035 455 K CA 0.498 56.675 56.287 -0.184 0.000 1.113 455 K CB -0.730 31.680 32.500 -0.150 0.000 0.846 455 K HN 0.165 nan 8.250 nan 0.000 0.491 456 R N 0.731 121.173 120.500 -0.097 0.000 2.080 456 R HA -0.116 4.221 4.340 -0.005 0.000 0.236 456 R C 2.571 178.846 176.300 -0.043 0.000 1.137 456 R CA 2.319 58.384 56.100 -0.058 0.000 0.943 456 R CB -1.576 28.694 30.300 -0.051 0.000 0.846 456 R HN 0.509 nan 8.270 nan 0.000 0.431 457 S N 0.452 116.125 115.700 -0.046 0.000 2.368 457 S HA -0.194 4.274 4.470 -0.005 0.000 0.226 457 S C 2.515 177.098 174.600 -0.027 0.000 1.044 457 S CA 1.701 59.882 58.200 -0.033 0.000 1.062 457 S CB -0.622 62.558 63.200 -0.034 0.000 0.931 457 S HN 0.911 nan 8.310 nan 0.000 0.440 458 A N 0.951 123.752 122.820 -0.032 0.000 1.877 458 A HA -0.059 4.258 4.320 -0.005 0.000 0.216 458 A C 2.378 179.951 177.584 -0.018 0.000 1.186 458 A CA 1.716 53.739 52.037 -0.024 0.000 0.620 458 A CB -0.962 18.023 19.000 -0.025 0.000 0.822 458 A HN 0.356 nan 8.150 nan 0.000 0.443 459 V N 1.038 120.939 119.914 -0.021 0.000 2.332 459 V HA -0.288 3.830 4.120 -0.005 0.000 0.248 459 V C 2.371 178.459 176.094 -0.009 0.000 1.055 459 V CA 2.134 64.426 62.300 -0.013 0.000 1.038 459 V CB -1.061 30.755 31.823 -0.013 0.000 0.651 459 V HN 0.544 nan 8.190 nan 0.000 0.450 460 N N 0.748 119.441 118.700 -0.012 0.000 2.025 460 N HA -0.175 4.562 4.740 -0.005 0.000 0.194 460 N C 1.983 177.488 175.510 -0.008 0.000 1.044 460 N CA 1.925 54.970 53.050 -0.009 0.000 0.851 460 N CB -0.681 37.800 38.487 -0.011 0.000 1.036 460 N HN 0.477 nan 8.380 nan 0.000 0.422 461 A N 1.179 123.993 122.820 -0.010 0.000 1.997 461 A HA -0.166 4.151 4.320 -0.005 0.000 0.221 461 A C 2.354 179.934 177.584 -0.006 0.000 1.172 461 A CA 1.212 53.244 52.037 -0.008 0.000 0.645 461 A CB -0.761 18.233 19.000 -0.009 0.000 0.813 461 A HN 0.293 nan 8.150 nan 0.000 0.454 462 I N -0.802 119.764 120.570 -0.006 0.000 2.163 462 I HA -0.242 3.925 4.170 -0.005 0.000 0.240 462 I C 2.537 178.652 176.117 -0.003 0.000 1.081 462 I CA 1.647 62.945 61.300 -0.004 0.000 1.353 462 I CB -0.521 37.477 38.000 -0.004 0.000 1.054 462 I HN 0.393 nan 8.210 nan 0.000 0.407 463 E N 0.437 120.636 120.200 -0.002 0.000 2.085 463 E HA -0.248 4.099 4.350 -0.005 0.000 0.194 463 E C 2.209 178.808 176.600 -0.002 0.000 0.994 463 E CA 2.190 58.589 56.400 -0.001 0.000 0.801 463 E CB -0.264 29.437 29.700 0.001 0.000 0.743 463 E HN 0.636 nan 8.360 nan 0.000 0.453 464 T N -0.798 113.754 114.554 -0.003 0.000 2.821 464 T HA -0.091 4.256 4.350 -0.005 0.000 0.267 464 T C 1.925 176.623 174.700 -0.003 0.000 1.046 464 T CA 0.720 62.818 62.100 -0.003 0.000 1.139 464 T CB -0.122 68.744 68.868 -0.004 0.000 0.871 464 T HN 0.030 nan 8.240 nan 0.000 0.454 465 R N 0.897 121.395 120.500 -0.003 0.000 2.073 465 R HA 0.078 4.416 4.340 -0.005 0.000 0.229 465 R C 0.815 177.113 176.300 -0.003 0.000 1.120 465 R CA 0.844 56.942 56.100 -0.003 0.000 0.967 465 R CB -0.049 30.249 30.300 -0.003 0.000 0.862 465 R HN 0.401 nan 8.270 nan 0.000 0.436 466 Q N 1.857 121.654 119.800 -0.004 0.000 3.006 466 Q HA 0.096 4.433 4.340 -0.005 0.000 0.260 466 Q C -1.079 174.919 176.000 -0.004 0.000 1.356 466 Q CA -0.115 55.685 55.803 -0.004 0.000 1.070 466 Q CB 0.099 28.834 28.738 -0.005 0.000 1.507 466 Q HN 0.072 nan 8.270 nan 0.000 0.568 467 D N 0.414 120.812 120.400 -0.003 0.000 2.531 467 D HA 0.156 4.794 4.640 -0.005 0.000 0.239 467 D C 1.262 177.560 176.300 -0.003 0.000 1.144 467 D CA 1.829 55.827 54.000 -0.003 0.000 0.869 467 D CB 0.323 41.121 40.800 -0.003 0.000 1.160 467 D HN 0.654 nan 8.370 nan 0.000 0.484 468 G N 2.175 110.974 108.800 -0.003 0.000 2.195 468 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.246 468 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.246 468 G C 0.185 175.083 174.900 -0.004 0.000 0.984 468 G CA 0.174 45.272 45.100 -0.003 0.000 0.633 468 G HN 0.612 nan 8.290 nan 0.000 0.525 469 V N 3.088 122.999 119.914 -0.005 0.000 2.348 469 V HA 0.443 4.560 4.120 -0.005 0.000 0.270 469 V C 0.875 176.968 176.094 -0.002 0.000 1.037 469 V CA -0.879 61.417 62.300 -0.008 0.000 0.872 469 V CB 1.191 33.007 31.823 -0.011 0.000 1.002 469 V HN 0.307 nan 8.190 nan 0.000 0.464 470 R N 2.858 123.359 120.500 0.002 0.000 2.389 470 R HA 0.334 4.671 4.340 -0.005 0.000 0.295 470 R C -0.784 175.529 176.300 0.021 0.000 1.075 470 R CA -0.209 55.901 56.100 0.017 0.000 1.005 470 R CB 1.016 31.335 30.300 0.032 0.000 0.987 470 R HN 0.647 nan 8.270 nan 0.000 0.452 471 C N 3.610 122.928 119.300 0.031 0.000 2.271 471 C HA 0.341 4.798 4.460 -0.005 0.000 0.323 471 C C 0.279 175.311 174.990 0.070 0.000 1.245 471 C CA -0.879 58.165 59.018 0.044 0.000 1.548 471 C CB 0.668 28.423 27.740 0.025 0.000 2.214 471 C HN 0.444 nan 8.230 nan 0.000 0.477 472 V N 5.629 125.621 119.914 0.130 0.000 2.318 472 V HA 0.337 4.454 4.120 -0.005 0.000 0.271 472 V C 0.062 176.216 176.094 0.100 0.000 1.030 472 V CA 0.000 62.371 62.300 0.118 0.000 0.844 472 V CB 0.675 32.584 31.823 0.143 0.000 1.015 472 V HN 0.744 nan 8.190 nan 0.000 0.460 473 I N 5.780 126.388 120.570 0.063 0.000 2.347 473 I HA 0.311 4.478 4.170 -0.005 0.000 0.283 473 I C -0.122 176.027 176.117 0.052 0.000 1.058 473 I CA -0.360 60.975 61.300 0.058 0.000 1.202 473 I CB 1.512 39.537 38.000 0.042 0.000 1.386 473 I HN 0.406 nan 8.210 nan 0.000 0.475 474 V N 9.341 129.288 119.914 0.055 0.000 2.383 474 V HA 0.523 4.640 4.120 -0.005 0.000 0.275 474 V C -2.095 174.038 176.094 0.065 0.000 1.036 474 V CA -1.989 60.343 62.300 0.053 0.000 0.889 474 V CB 1.582 33.424 31.823 0.032 0.000 0.985 474 V HN 0.430 nan 8.190 nan 0.000 0.459 475 P HA 0.257 nan 4.420 nan 0.000 0.275 475 P C -1.257 176.082 177.300 0.064 0.000 1.227 475 P CA -0.178 62.959 63.100 0.062 0.000 0.781 475 P CB 0.754 32.486 31.700 0.053 0.000 0.906 476 N N 1.840 120.578 118.700 0.063 0.000 2.558 476 N HA 0.092 4.829 4.740 -0.005 0.000 0.285 476 N C 0.138 175.679 175.510 0.051 0.000 1.112 476 N CA -0.540 52.546 53.050 0.060 0.000 0.857 476 N CB 0.548 39.080 38.487 0.074 0.000 1.376 476 N HN 0.182 nan 8.380 nan 0.000 0.526 477 D N 1.658 122.080 120.400 0.037 0.000 2.378 477 D HA -0.111 4.526 4.640 -0.005 0.000 0.222 477 D C 0.638 176.954 176.300 0.028 0.000 0.980 477 D CA 0.911 54.929 54.000 0.030 0.000 0.907 477 D CB 0.237 41.048 40.800 0.018 0.000 0.899 477 D HN 0.420 nan 8.370 nan 0.000 0.527 478 Q N -0.536 119.282 119.800 0.029 0.000 2.444 478 Q HA 0.205 4.542 4.340 -0.005 0.000 0.206 478 Q C 0.390 176.403 176.000 0.023 0.000 0.948 478 Q CA 0.343 56.158 55.803 0.021 0.000 0.946 478 Q CB 0.085 28.833 28.738 0.017 0.000 1.027 478 Q HN 0.477 nan 8.270 nan 0.000 0.513 479 M N 0.719 120.346 119.600 0.044 0.000 2.508 479 M HA 0.265 4.742 4.480 -0.005 0.000 0.327 479 M C 0.024 176.370 176.300 0.077 0.000 1.160 479 M CA -0.408 54.931 55.300 0.065 0.000 0.980 479 M CB 2.160 34.816 32.600 0.094 0.000 1.693 479 M HN -0.047 nan 8.290 nan 0.000 0.452 480 E N -0.572 119.695 120.200 0.112 0.000 2.428 480 E HA 0.476 4.823 4.350 -0.005 0.000 0.259 480 E C 0.383 177.047 176.600 0.107 0.000 0.930 480 E CA -0.644 55.813 56.400 0.095 0.000 0.823 480 E CB 0.673 30.418 29.700 0.075 0.000 1.403 480 E HN 0.762 nan 8.360 nan 0.000 0.415 481 T N -1.273 113.312 114.554 0.053 0.000 2.493 481 T HA -0.186 4.161 4.350 -0.005 0.000 0.256 481 T C -0.591 174.117 174.700 0.013 0.000 1.195 481 T CA 2.014 64.129 62.100 0.025 0.000 1.183 481 T CB -2.081 66.782 68.868 -0.008 0.000 0.863 481 T HN 0.443 nan 8.240 nan 0.000 0.418 482 P HA -0.013 nan 4.420 nan 0.000 0.231 482 P C 0.227 177.336 177.300 -0.319 0.000 1.158 482 P CA 1.081 64.046 63.100 -0.224 0.000 0.763 482 P CB -0.315 31.134 31.700 -0.419 0.000 0.805 483 H N -0.172 118.899 119.070 0.001 0.000 2.533 483 H HA 0.455 5.008 4.556 -0.005 0.000 0.343 483 H C -0.045 175.284 175.328 0.001 0.000 1.160 483 H CA -0.130 55.857 56.048 -0.101 0.000 1.218 483 H CB 1.503 31.200 29.762 -0.108 0.000 1.566 483 H HN 0.070 nan 8.280 nan 0.000 0.522 484 Y N -1.799 118.449 120.300 -0.087 0.000 2.774 484 Y HA 0.425 4.972 4.550 -0.005 0.000 0.346 484 Y C -1.877 173.821 175.900 -0.338 0.000 1.222 484 Y CA -1.077 56.948 58.100 -0.125 0.000 1.088 484 Y CB 0.944 39.386 38.460 -0.030 0.000 1.354 484 Y HN 0.592 nan 8.280 nan 0.000 0.455 485 H N 0.120 119.372 119.070 0.304 0.000 2.667 485 H HA 0.729 5.282 4.556 -0.005 0.000 0.353 485 H C -1.508 173.987 175.328 0.277 0.000 1.072 485 H CA -1.101 55.074 56.048 0.210 0.000 1.214 485 H CB 2.405 32.233 29.762 0.110 0.000 1.600 485 H HN 0.644 nan 8.280 nan 0.000 0.527 486 V N 5.284 125.423 119.914 0.374 0.000 2.293 486 V HA 0.239 4.356 4.120 -0.005 0.000 0.275 486 V C -0.688 175.509 176.094 0.171 0.000 1.021 486 V CA -0.557 61.889 62.300 0.243 0.000 0.815 486 V CB 0.248 32.192 31.823 0.202 0.000 1.025 486 V HN 0.448 nan 8.190 nan 0.000 0.448 487 L N 4.670 125.979 121.223 0.143 0.000 2.325 487 L HA 0.628 4.965 4.340 -0.005 0.000 0.278 487 L C 0.236 177.090 176.870 -0.028 0.000 1.023 487 L CA -0.265 54.620 54.840 0.075 0.000 0.811 487 L CB 1.359 43.477 42.059 0.099 0.000 1.249 487 L HN 0.517 nan 8.230 nan 0.000 0.431 488 R N 1.611 122.086 120.500 -0.042 0.000 2.368 488 R HA 0.723 5.061 4.340 -0.005 0.000 0.302 488 R C -1.506 174.723 176.300 -0.119 0.000 1.002 488 R CA -0.556 55.492 56.100 -0.087 0.000 0.929 488 R CB 1.289 31.566 30.300 -0.039 0.000 1.073 488 R HN 0.476 nan 8.270 nan 0.000 0.464 489 V N 4.149 123.959 119.914 -0.173 0.000 2.350 489 V HA 0.447 4.564 4.120 -0.005 0.000 0.285 489 V C 0.718 176.765 176.094 -0.079 0.000 1.014 489 V CA -0.685 61.532 62.300 -0.138 0.000 0.831 489 V CB 0.932 32.628 31.823 -0.210 0.000 1.000 489 V HN 0.981 nan 8.190 nan 0.000 0.433 490 R N 2.968 123.440 120.500 -0.046 0.000 2.774 490 R HA 0.666 5.003 4.340 -0.005 0.000 0.269 490 R C 0.587 176.873 176.300 -0.024 0.000 1.068 490 R CA 0.185 56.267 56.100 -0.030 0.000 1.180 490 R CB -0.144 30.145 30.300 -0.020 0.000 1.077 490 R HN 1.049 nan 8.270 nan 0.000 0.513 491 K N 0.330 120.719 120.400 -0.018 0.000 2.447 491 K HA 0.449 4.766 4.320 -0.005 0.000 0.281 491 K C 1.574 178.168 176.600 -0.009 0.000 1.031 491 K CA 0.694 56.973 56.287 -0.013 0.000 1.019 491 K CB -0.313 32.181 32.500 -0.010 0.000 0.918 491 K HN 2.370 nan 8.250 nan 0.000 0.476 492 G N -0.215 108.581 108.800 -0.006 0.000 2.258 492 G HA2 -0.119 3.838 3.960 -0.005 0.000 0.233 492 G HA3 -0.119 3.838 3.960 -0.005 0.000 0.233 492 G C 0.994 175.893 174.900 -0.002 0.000 1.006 492 G CA 1.093 46.191 45.100 -0.003 0.000 0.620 492 G HN 1.636 nan 8.290 nan 0.000 0.511 493 E N 1.001 121.200 120.200 -0.002 0.000 2.481 493 E HA 0.432 4.779 4.350 -0.005 0.000 0.198 493 E C 0.839 177.445 176.600 0.011 0.000 1.027 493 E CA 0.910 57.311 56.400 0.002 0.000 0.900 493 E CB -0.191 29.508 29.700 -0.001 0.000 0.993 493 E HN 0.875 nan 8.360 nan 0.000 0.482 494 E N 0.869 121.076 120.200 0.012 0.000 2.373 494 E HA 0.289 4.637 4.350 -0.005 0.000 0.263 494 E C 0.198 176.812 176.600 0.023 0.000 1.073 494 E CA 0.318 56.735 56.400 0.029 0.000 0.894 494 E CB 0.960 30.677 29.700 0.029 0.000 1.008 494 E HN 0.213 nan 8.360 nan 0.000 0.420 495 T N -1.978 112.594 114.554 0.029 0.000 2.926 495 T HA 0.512 4.859 4.350 -0.005 0.000 0.289 495 T C -2.097 172.602 174.700 -0.002 0.000 1.054 495 T CA -1.637 60.468 62.100 0.008 0.000 1.015 495 T CB 1.296 70.164 68.868 0.001 0.000 1.167 495 T HN 0.418 nan 8.240 nan 0.000 0.526 496 P HA 0.255 nan 4.420 nan 0.000 0.236 496 P C -0.363 176.904 177.300 -0.053 0.000 1.709 496 P CA -0.334 62.749 63.100 -0.027 0.000 0.942 496 P CB -0.771 30.916 31.700 -0.023 0.000 1.615 497 T N 1.253 115.769 114.554 -0.064 0.000 2.884 497 T HA 0.217 4.565 4.350 -0.005 0.000 0.298 497 T C 0.710 175.310 174.700 -0.168 0.000 0.998 497 T CA -0.185 61.850 62.100 -0.108 0.000 1.124 497 T CB 0.613 69.419 68.868 -0.104 0.000 0.931 497 T HN 0.056 nan 8.240 nan 0.000 0.531 498 L N 2.978 124.050 121.223 -0.251 0.000 2.485 498 L HA 0.050 4.387 4.340 -0.005 0.000 0.275 498 L C 2.155 178.763 176.870 -0.436 0.000 1.207 498 L CA -0.324 54.267 54.840 -0.415 0.000 0.855 498 L CB 0.443 42.065 42.059 -0.728 0.000 1.114 498 L HN 0.906 nan 8.230 nan 0.000 0.485 499 S N 2.314 117.806 115.700 -0.348 0.000 2.380 499 S HA -0.300 4.167 4.470 -0.005 0.000 0.229 499 S C 1.646 176.153 174.600 -0.155 0.000 1.043 499 S CA 1.889 59.966 58.200 -0.205 0.000 1.038 499 S CB -0.763 62.388 63.200 -0.082 0.000 0.872 499 S HN 0.732 nan 8.310 nan 0.000 0.456 500 Y N -0.363 119.916 120.300 -0.035 0.000 2.516 500 Y HA 0.464 5.011 4.550 -0.005 0.000 0.291 500 Y C 1.829 177.711 175.900 -0.030 0.000 1.131 500 Y CA -0.106 57.979 58.100 -0.026 0.000 1.281 500 Y CB -0.458 37.993 38.460 -0.014 0.000 1.013 500 Y HN 0.134 nan 8.280 nan 0.000 0.554 501 M N 0.590 120.107 119.600 -0.138 0.000 2.530 501 M HA 0.211 4.689 4.480 -0.005 0.000 0.231 501 M C 1.006 177.259 176.300 -0.078 0.000 1.180 501 M CA 0.140 55.413 55.300 -0.046 0.000 0.985 501 M CB -0.530 32.008 32.600 -0.103 0.000 1.623 501 M HN 0.507 nan 8.290 nan 0.000 0.475 502 L N 0.188 121.352 121.223 -0.098 0.000 2.145 502 L HA -0.010 4.327 4.340 -0.005 0.000 0.201 502 L C -0.463 176.362 176.870 -0.073 0.000 1.075 502 L CA 0.928 55.688 54.840 -0.133 0.000 0.773 502 L CB -1.433 40.478 42.059 -0.246 0.000 0.936 502 L HN 0.153 nan 8.230 nan 0.000 0.451 503 P HA -0.222 nan 4.420 nan 0.000 0.216 503 P C 1.663 178.956 177.300 -0.011 0.000 1.150 503 P CA 1.228 64.328 63.100 -0.002 0.000 0.843 503 P CB 0.003 31.722 31.700 0.031 0.000 0.787 504 K N -0.390 120.007 120.400 -0.005 0.000 2.097 504 K HA -0.106 4.211 4.320 -0.005 0.000 0.206 504 K C 2.048 178.637 176.600 -0.019 0.000 1.049 504 K CA 0.987 57.270 56.287 -0.006 0.000 0.933 504 K CB -1.479 31.026 32.500 0.007 0.000 0.717 504 K HN 0.045 nan 8.250 nan 0.000 0.442 505 L N 0.580 121.785 121.223 -0.030 0.000 2.191 505 L HA -0.006 4.331 4.340 -0.005 0.000 0.212 505 L C 2.512 179.363 176.870 -0.031 0.000 1.103 505 L CA 2.838 57.659 54.840 -0.032 0.000 0.769 505 L CB -0.847 41.186 42.059 -0.043 0.000 0.908 505 L HN 0.676 nan 8.230 nan 0.000 0.438 506 H N -2.745 116.301 119.070 -0.040 0.000 2.497 506 H HA 0.062 4.615 4.556 -0.005 0.000 0.282 506 H C 1.991 177.272 175.328 -0.079 0.000 1.003 506 H CA 0.910 56.925 56.048 -0.057 0.000 1.307 506 H CB -0.648 29.074 29.762 -0.066 0.000 1.437 506 H HN 0.345 nan 8.280 nan 0.000 0.544 507 E N 0.624 120.788 120.200 -0.061 0.000 2.333 507 E HA -0.177 4.170 4.350 -0.005 0.000 0.200 507 E C 2.511 179.082 176.600 -0.048 0.000 1.010 507 E CA 1.610 57.977 56.400 -0.055 0.000 0.841 507 E CB -0.775 28.906 29.700 -0.031 0.000 0.757 507 E HN 1.007 nan 8.360 nan 0.000 0.508 508 E N -0.842 119.333 120.200 -0.042 0.000 2.331 508 E HA 0.203 4.550 4.350 -0.005 0.000 0.199 508 E C 0.924 177.500 176.600 -0.040 0.000 1.008 508 E CA 1.333 57.713 56.400 -0.033 0.000 0.843 508 E CB -0.337 29.348 29.700 -0.025 0.000 0.761 508 E HN 0.740 nan 8.360 nan 0.000 0.507 509 A N 0.000 122.783 122.820 -0.061 0.000 2.254 509 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 509 A CA 0.000 51.995 52.037 -0.070 0.000 0.836 509 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 509 A HN 0.000 nan 8.150 nan 0.000 0.486