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 1v0r_1_A DATA FIRST_RESID 6 DATA SEQUENCE SATPHLDAVE QTLRQVSPGL EGDVWERTSG NKLDGSAADP SDWLLQTPGc DATA SEQUENCE WGDDKcADRV GTKRLLAKMT ENIGNATRTV DISTLAPFPN GAFQDAIVAG DATA SEQUENCE LKESAAKGNK LKVRILVGAA XXXXXXVIPS KYRDELTAKL GKAAENITLN DATA SEQUENCE VASMTTSKTA FSWNHSKILV VDGQSALTGG INSWKDDYLD TTHPVSDVDL DATA SEQUENCE ALTGPAAGSA GRYLDTLWTW TcQNKSNIAS VWFAASGNAG cMPTMHKDTN DATA SEQUENCE PKASPATGNV PVIAVGGLGV GIKDVDPKST FRPDLXXXPT ASDTKcVXVG DATA SEQUENCE LHDNTNADRD YDTVNPEESA LRALVASAKG HIEISQQDLN ATcPPLPRYD DATA SEQUENCE IRLYDALAAK MAAGVKVRIV VSDPANRGXX XXXGYSQIKS LSEISDTLRN DATA SEQUENCE RLANITGGQQ AXAKTAMcSN LQLATFRSSP NGKWADGHPY AQHHKLVSVD DATA SEQUENCE SSTFYIGSKN LYPSWLQDFG YIVESPEAAK QLDAKLLDPQ WKYSQETATV DATA SEQUENCE DYARGIcNA 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.594 174.600 -0.010 0.000 1.055 6 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 6 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 7 A N 1.922 124.739 122.820 -0.004 0.000 2.119 7 A HA 0.234 4.556 4.320 0.002 0.000 0.216 7 A C 1.175 178.767 177.584 0.013 0.000 1.152 7 A CA 1.504 53.544 52.037 0.003 0.000 0.708 7 A CB -0.446 18.554 19.000 0.001 0.000 0.805 7 A HN 1.377 nan 8.150 nan 0.000 0.460 8 T N -3.540 111.019 114.554 0.007 0.000 3.532 8 T HA 0.366 4.718 4.350 0.002 0.000 0.241 8 T C -1.785 172.918 174.700 0.005 0.000 1.238 8 T CA -1.016 61.098 62.100 0.023 0.000 1.405 8 T CB 1.042 69.915 68.868 0.009 0.000 0.971 8 T HN 0.151 nan 8.240 nan 0.000 0.640 9 P HA -0.134 nan 4.420 nan 0.000 0.218 9 P C 0.823 178.017 177.300 -0.176 0.000 1.149 9 P CA 1.311 64.328 63.100 -0.139 0.000 0.817 9 P CB 0.096 31.654 31.700 -0.237 0.000 0.785 10 H N -0.281 118.763 119.070 -0.044 0.000 2.307 10 H HA 0.053 4.610 4.556 0.002 0.000 0.303 10 H C 2.254 177.549 175.328 -0.056 0.000 1.073 10 H CA 1.004 57.021 56.048 -0.053 0.000 1.338 10 H CB -1.039 28.689 29.762 -0.058 0.000 1.389 10 H HN -0.014 nan 8.280 nan 0.000 0.503 11 L N 0.437 121.706 121.223 0.077 0.000 2.083 11 L HA -0.188 4.153 4.340 0.002 0.000 0.209 11 L C 1.706 178.576 176.870 0.000 0.000 1.083 11 L CA 1.048 55.899 54.840 0.019 0.000 0.752 11 L CB -0.288 41.776 42.059 0.008 0.000 0.899 11 L HN 0.309 nan 8.230 nan 0.000 0.433 12 D N 0.421 120.817 120.400 -0.007 0.000 2.104 12 D HA -0.176 4.466 4.640 0.002 0.000 0.194 12 D C 2.251 178.531 176.300 -0.033 0.000 0.994 12 D CA 1.605 55.595 54.000 -0.016 0.000 0.830 12 D CB -0.104 40.680 40.800 -0.025 0.000 0.959 12 D HN 0.303 nan 8.370 nan 0.000 0.452 13 A N 0.548 123.340 122.820 -0.047 0.000 1.883 13 A HA -0.161 4.160 4.320 0.002 0.000 0.217 13 A C 2.553 180.092 177.584 -0.076 0.000 1.186 13 A CA 1.588 53.589 52.037 -0.059 0.000 0.624 13 A CB -0.882 18.078 19.000 -0.066 0.000 0.822 13 A HN 0.150 nan 8.150 nan 0.000 0.444 14 V N 0.161 120.030 119.914 -0.074 0.000 2.287 14 V HA -0.299 3.823 4.120 0.002 0.000 0.248 14 V C 2.557 178.539 176.094 -0.187 0.000 1.053 14 V CA 2.412 64.639 62.300 -0.121 0.000 1.027 14 V CB -0.808 30.959 31.823 -0.093 0.000 0.646 14 V HN 0.801 nan 8.190 nan 0.000 0.447 15 E N -0.209 119.918 120.200 -0.122 0.000 2.085 15 E HA -0.280 4.072 4.350 0.002 0.000 0.194 15 E C 2.287 178.802 176.600 -0.142 0.000 0.994 15 E CA 1.529 57.859 56.400 -0.117 0.000 0.801 15 E CB -0.112 29.612 29.700 0.040 0.000 0.743 15 E HN 0.672 nan 8.360 nan 0.000 0.453 16 Q N -0.403 119.344 119.800 -0.089 0.000 2.124 16 Q HA -0.121 4.221 4.340 0.002 0.000 0.202 16 Q C 2.207 178.132 176.000 -0.124 0.000 0.977 16 Q CA 1.775 57.535 55.803 -0.070 0.000 0.850 16 Q CB 0.008 28.721 28.738 -0.041 0.000 0.901 16 Q HN 0.315 nan 8.270 nan 0.000 0.429 17 T N 1.570 116.019 114.554 -0.176 0.000 2.737 17 T HA -0.074 4.277 4.350 0.002 0.000 0.265 17 T C 1.913 176.390 174.700 -0.371 0.000 1.038 17 T CA 0.782 62.747 62.100 -0.225 0.000 1.144 17 T CB -0.176 68.567 68.868 -0.209 0.000 0.866 17 T HN 0.187 nan 8.240 nan 0.000 0.434 18 L N 0.516 121.406 121.223 -0.556 0.000 2.131 18 L HA -0.068 4.273 4.340 0.002 0.000 0.210 18 L C 2.789 179.260 176.870 -0.666 0.000 1.092 18 L CA 1.282 55.559 54.840 -0.939 0.000 0.759 18 L CB -0.492 40.485 42.059 -1.802 0.000 0.903 18 L HN 0.167 nan 8.230 nan 0.000 0.435 19 R N -0.082 120.224 120.500 -0.322 0.000 2.148 19 R HA -0.133 4.208 4.340 0.002 0.000 0.223 19 R C 2.266 178.574 176.300 0.014 0.000 1.088 19 R CA 1.015 57.158 56.100 0.071 0.000 0.985 19 R CB 0.081 30.485 30.300 0.173 0.000 0.880 19 R HN 0.447 nan 8.270 nan 0.000 0.451 20 Q N -0.688 119.064 119.800 -0.079 0.000 2.137 20 Q HA -0.056 4.286 4.340 0.002 0.000 0.198 20 Q C 2.059 177.982 176.000 -0.128 0.000 0.960 20 Q CA 1.261 57.041 55.803 -0.038 0.000 0.847 20 Q CB 0.357 29.098 28.738 0.005 0.000 0.915 20 Q HN 0.189 nan 8.270 nan 0.000 0.448 21 V N 0.061 119.738 119.914 -0.395 0.000 2.283 21 V HA -0.115 4.007 4.120 0.002 0.000 0.243 21 V C 0.987 176.924 176.094 -0.262 0.000 1.039 21 V CA 1.436 63.345 62.300 -0.652 0.000 1.016 21 V CB 0.155 31.471 31.823 -0.846 0.000 0.650 21 V HN 0.096 nan 8.190 nan 0.000 0.449 22 S N -0.053 115.567 115.700 -0.134 0.000 2.327 22 S HA 0.270 4.742 4.470 0.002 0.000 0.203 22 S C -1.737 173.041 174.600 0.297 0.000 1.326 22 S CA -0.625 57.617 58.200 0.071 0.000 1.248 22 S CB 1.032 64.281 63.200 0.082 0.000 1.199 22 S HN 0.416 nan 8.310 nan 0.000 0.422 23 P HA -0.076 nan 4.420 nan 0.000 0.218 23 P C 1.582 178.974 177.300 0.154 0.000 1.148 23 P CA 1.116 64.353 63.100 0.229 0.000 0.822 23 P CB -0.135 31.647 31.700 0.137 0.000 0.784 24 G N -0.265 108.603 108.800 0.114 0.000 2.598 24 G HA2 -0.075 3.886 3.960 0.002 0.000 0.215 24 G HA3 -0.075 3.886 3.960 0.002 0.000 0.215 24 G C 1.461 176.388 174.900 0.045 0.000 1.131 24 G CA 0.091 45.229 45.100 0.063 0.000 0.785 24 G HN 0.249 nan 8.290 nan 0.000 0.539 25 L N -0.033 121.245 121.223 0.092 0.000 2.607 25 L HA 0.242 4.583 4.340 0.002 0.000 0.228 25 L C 1.019 177.789 176.870 -0.168 0.000 1.123 25 L CA -0.212 54.661 54.840 0.055 0.000 0.890 25 L CB 0.150 42.313 42.059 0.174 0.000 1.103 25 L HN 0.223 nan 8.230 nan 0.000 0.468 26 E N 0.626 120.617 120.200 -0.348 0.000 2.415 26 E HA 0.198 4.549 4.350 0.002 0.000 0.263 26 E C 1.124 177.414 176.600 -0.517 0.000 0.995 26 E CA 0.937 56.765 56.400 -0.953 0.000 0.915 26 E CB 0.478 29.683 29.700 -0.825 0.000 0.951 26 E HN 0.299 nan 8.360 nan 0.000 0.449 27 G N 4.518 113.015 108.800 -0.505 0.000 2.345 27 G HA2 -0.249 3.713 3.960 0.002 0.000 0.218 27 G HA3 -0.249 3.713 3.960 0.002 0.000 0.218 27 G C 0.707 175.543 174.900 -0.106 0.000 1.058 27 G CA 0.338 45.299 45.100 -0.232 0.000 0.632 27 G HN 0.655 nan 8.290 nan 0.000 0.508 28 D N -0.370 119.979 120.400 -0.085 0.000 2.716 28 D HA 0.247 4.888 4.640 0.002 0.000 0.273 28 D C 2.353 178.735 176.300 0.138 0.000 1.024 28 D CA 1.280 55.295 54.000 0.025 0.000 0.944 28 D CB 0.370 41.181 40.800 0.018 0.000 1.186 28 D HN 0.332 nan 8.370 nan 0.000 0.485 29 V N 0.669 120.672 119.914 0.147 0.000 3.523 29 V HA 0.133 4.255 4.120 0.002 0.000 0.255 29 V C 0.255 176.560 176.094 0.351 0.000 1.226 29 V CA 0.120 62.615 62.300 0.325 0.000 1.092 29 V CB 0.728 32.721 31.823 0.284 0.000 0.817 29 V HN 0.256 nan 8.190 nan 0.000 0.458 30 W N 0.183 121.540 121.300 0.094 0.000 3.083 30 W HA 0.825 5.487 4.660 0.003 0.000 0.333 30 W C -1.332 175.219 176.519 0.054 0.000 1.217 30 W CA -0.802 56.569 57.345 0.044 0.000 1.170 30 W CB 1.908 31.359 29.460 -0.014 0.000 1.437 30 W HN 0.053 nan 8.180 nan 0.000 0.557 31 E N 2.195 122.488 120.200 0.155 0.000 2.451 31 E HA 0.260 4.612 4.350 0.002 0.000 0.295 31 E C -1.761 174.917 176.600 0.131 0.000 0.966 31 E CA -0.652 55.701 56.400 -0.079 0.000 0.808 31 E CB 2.558 32.211 29.700 -0.079 0.000 1.242 31 E HN 0.593 nan 8.360 nan 0.000 0.412 32 R N 2.388 122.956 120.500 0.113 0.000 2.297 32 R HA 0.481 4.822 4.340 0.002 0.000 0.308 32 R C -0.752 175.578 176.300 0.050 0.000 1.029 32 R CA 0.145 56.320 56.100 0.126 0.000 0.929 32 R CB 1.054 31.450 30.300 0.160 0.000 1.046 32 R HN 0.602 nan 8.270 nan 0.000 0.461 33 T N 0.147 114.724 114.554 0.040 0.000 2.906 33 T HA 0.547 4.899 4.350 0.002 0.000 0.295 33 T C -0.303 174.393 174.700 -0.008 0.000 1.075 33 T CA -0.856 61.252 62.100 0.013 0.000 1.005 33 T CB 1.722 70.599 68.868 0.016 0.000 1.136 33 T HN 0.581 nan 8.240 nan 0.000 0.498 34 S N -0.572 115.120 115.700 -0.013 0.000 2.689 34 S HA 0.762 5.233 4.470 0.002 0.000 0.306 34 S C 1.034 175.615 174.600 -0.031 0.000 1.104 34 S CA -0.226 57.959 58.200 -0.025 0.000 0.973 34 S CB 0.883 64.073 63.200 -0.017 0.000 1.121 34 S HN 2.485 nan 8.310 nan 0.000 0.523 35 G N 0.968 109.744 108.800 -0.039 0.000 2.137 35 G HA2 -0.199 3.762 3.960 0.002 0.000 0.237 35 G HA3 -0.199 3.762 3.960 0.002 0.000 0.237 35 G C -0.122 174.748 174.900 -0.049 0.000 1.002 35 G CA -0.066 45.012 45.100 -0.037 0.000 0.702 35 G HN 0.740 nan 8.290 nan 0.000 0.515 36 N N -0.061 118.594 118.700 -0.075 0.000 2.405 36 N HA 0.580 5.321 4.740 0.002 0.000 0.269 36 N C -0.099 175.347 175.510 -0.108 0.000 1.249 36 N CA -0.102 52.889 53.050 -0.100 0.000 0.974 36 N CB 1.111 39.507 38.487 -0.152 0.000 1.204 36 N HN 0.392 nan 8.380 nan 0.000 0.565 37 K N 0.804 121.132 120.400 -0.120 0.000 2.513 37 K HA 0.321 4.643 4.320 0.002 0.000 0.251 37 K C -1.182 175.324 176.600 -0.155 0.000 0.939 37 K CA -0.500 55.718 56.287 -0.115 0.000 0.793 37 K CB 1.208 33.672 32.500 -0.060 0.000 1.241 37 K HN 0.386 nan 8.250 nan 0.000 0.431 38 L N 3.223 124.306 121.223 -0.233 0.000 2.418 38 L HA 0.104 4.445 4.340 0.002 0.000 0.274 38 L C 0.202 177.041 176.870 -0.052 0.000 1.135 38 L CA -0.153 54.505 54.840 -0.304 0.000 0.870 38 L CB 0.480 42.018 42.059 -0.868 0.000 1.154 38 L HN 0.611 nan 8.230 nan 0.000 0.462 39 D N 3.351 123.804 120.400 0.088 0.000 2.741 39 D HA 0.241 4.882 4.640 0.002 0.000 0.233 39 D C 0.372 176.794 176.300 0.202 0.000 1.160 39 D CA -0.044 54.028 54.000 0.121 0.000 1.003 39 D CB 0.407 41.263 40.800 0.093 0.000 1.064 39 D HN 0.560 nan 8.370 nan 0.000 0.503 40 G N 0.109 109.052 108.800 0.238 0.000 2.488 40 G HA2 0.453 4.415 3.960 0.002 0.000 0.318 40 G HA3 0.453 4.415 3.960 0.002 0.000 0.318 40 G C 0.022 175.001 174.900 0.132 0.000 1.188 40 G CA -0.559 44.677 45.100 0.227 0.000 0.944 40 G HN 0.331 nan 8.290 nan 0.000 0.495 41 S N -0.742 115.017 115.700 0.098 0.000 2.632 41 S HA 0.498 4.969 4.470 0.002 0.000 0.267 41 S C 1.604 176.243 174.600 0.064 0.000 1.276 41 S CA 0.203 58.444 58.200 0.069 0.000 0.998 41 S CB 1.531 64.762 63.200 0.052 0.000 0.953 41 S HN 1.230 nan 8.310 nan 0.000 0.547 42 A N 1.480 124.330 122.820 0.050 0.000 1.933 42 A HA 0.161 4.482 4.320 0.002 0.000 0.218 42 A C 2.317 179.925 177.584 0.040 0.000 1.175 42 A CA 1.681 53.744 52.037 0.044 0.000 0.628 42 A CB -1.578 17.444 19.000 0.035 0.000 0.814 42 A HN 1.313 nan 8.150 nan 0.000 0.444 43 A N -1.612 121.230 122.820 0.036 0.000 1.968 43 A HA 0.068 4.389 4.320 0.002 0.000 0.217 43 A C 0.887 178.490 177.584 0.032 0.000 1.169 43 A CA 1.551 53.607 52.037 0.031 0.000 0.638 43 A CB -0.006 19.010 19.000 0.027 0.000 0.812 43 A HN 0.335 nan 8.150 nan 0.000 0.446 44 D N -2.002 118.420 120.400 0.036 0.000 2.517 44 D HA 0.260 4.902 4.640 0.002 0.000 0.263 44 D C -2.294 174.033 176.300 0.045 0.000 1.233 44 D CA -1.582 52.436 54.000 0.030 0.000 0.849 44 D CB 1.119 41.929 40.800 0.017 0.000 1.261 44 D HN 0.007 nan 8.370 nan 0.000 0.516 45 P HA -0.114 nan 4.420 nan 0.000 0.225 45 P C 1.140 178.552 177.300 0.187 0.000 1.148 45 P CA 0.710 63.887 63.100 0.128 0.000 0.779 45 P CB 0.093 31.865 31.700 0.121 0.000 0.780 46 S N -0.205 115.531 115.700 0.059 0.000 2.607 46 S HA -0.082 4.389 4.470 0.002 0.000 0.224 46 S C 1.176 175.500 174.600 -0.461 0.000 0.969 46 S CA 0.509 58.621 58.200 -0.147 0.000 0.927 46 S CB -1.131 61.974 63.200 -0.160 0.000 0.772 46 S HN 0.167 nan 8.310 nan 0.000 0.533 47 D N 1.476 121.770 120.400 -0.176 0.000 2.325 47 D HA -0.068 4.573 4.640 0.002 0.000 0.234 47 D C 1.495 177.757 176.300 -0.063 0.000 1.122 47 D CA -0.381 53.525 54.000 -0.157 0.000 0.850 47 D CB -0.976 39.797 40.800 -0.045 0.000 0.921 47 D HN 0.765 nan 8.370 nan 0.000 0.513 48 W N 0.019 121.344 121.300 0.041 0.000 2.421 48 W HA -0.004 4.658 4.660 0.002 0.000 0.270 48 W C -0.019 176.533 176.519 0.055 0.000 1.233 48 W CA -0.450 56.923 57.345 0.046 0.000 1.226 48 W CB -0.736 28.751 29.460 0.045 0.000 1.121 48 W HN -0.019 nan 8.180 nan 0.000 0.579 49 L N 2.749 123.505 121.223 -0.778 0.000 2.385 49 L HA 0.241 4.582 4.340 0.002 0.000 0.285 49 L C 0.018 176.746 176.870 -0.237 0.000 1.125 49 L CA -0.172 54.240 54.840 -0.712 0.000 0.890 49 L CB -0.011 41.301 42.059 -1.244 0.000 1.251 49 L HN -0.058 nan 8.230 nan 0.000 0.445 50 L N 6.069 127.270 121.223 -0.037 0.000 2.480 50 L HA 0.218 4.559 4.340 0.002 0.000 0.243 50 L C 0.594 177.497 176.870 0.055 0.000 1.315 50 L CA -0.285 54.571 54.840 0.027 0.000 1.231 50 L CB -0.406 41.698 42.059 0.074 0.000 1.444 50 L HN 0.672 nan 8.230 nan 0.000 0.409 51 Q N 0.039 119.868 119.800 0.049 0.000 2.354 51 Q HA 0.416 4.757 4.340 0.002 0.000 0.244 51 Q C -0.256 175.809 176.000 0.108 0.000 0.969 51 Q CA -0.376 55.498 55.803 0.119 0.000 0.885 51 Q CB 1.783 30.623 28.738 0.170 0.000 1.241 51 Q HN 0.163 nan 8.270 nan 0.000 0.461 52 T N 0.694 115.327 114.554 0.131 0.000 2.933 52 T HA 0.385 4.736 4.350 0.002 0.000 0.305 52 T C -2.299 172.462 174.700 0.103 0.000 1.092 52 T CA -1.935 60.231 62.100 0.110 0.000 1.008 52 T CB 1.696 70.651 68.868 0.146 0.000 1.102 52 T HN 0.581 nan 8.240 nan 0.000 0.469 53 P HA 0.208 nan 4.420 nan 0.000 0.231 53 P C 0.831 178.115 177.300 -0.027 0.000 1.168 53 P CA 0.833 63.941 63.100 0.013 0.000 0.779 53 P CB -0.209 31.489 31.700 -0.003 0.000 0.844 54 G N 1.196 109.932 108.800 -0.108 0.000 2.353 54 G HA2 -0.222 3.740 3.960 0.002 0.000 0.294 54 G HA3 -0.222 3.740 3.960 0.002 0.000 0.294 54 G C 0.253 175.100 174.900 -0.088 0.000 1.077 54 G CA -0.021 45.023 45.100 -0.094 0.000 1.098 54 G HN 0.622 nan 8.290 nan 0.000 0.511 55 c N -2.172 116.296 118.600 -0.219 0.000 3.114 55 c HA 0.594 5.165 4.570 0.002 0.000 0.215 55 c C 0.684 174.735 174.090 -0.064 0.000 1.759 55 c CA -2.145 54.150 56.329 -0.057 0.000 1.455 55 c CB -1.432 41.088 42.510 0.018 0.000 2.528 55 c HN 0.501 nan 8.230 nan 0.000 0.511 56 W N 1.168 122.519 121.300 0.084 0.000 2.257 56 W HA 0.438 5.099 4.660 0.002 0.000 0.337 56 W C 1.466 177.962 176.519 -0.039 0.000 1.321 56 W CA 2.157 59.523 57.345 0.035 0.000 1.267 56 W CB 0.259 29.803 29.460 0.139 0.000 1.187 56 W HN 1.013 nan 8.180 nan 0.000 0.565 57 G N 1.652 110.411 108.800 -0.068 0.000 2.217 57 G HA2 -0.312 3.650 3.960 0.002 0.000 0.246 57 G HA3 -0.312 3.650 3.960 0.002 0.000 0.246 57 G C -0.392 174.432 174.900 -0.126 0.000 0.990 57 G CA 0.118 45.101 45.100 -0.196 0.000 0.627 57 G HN 0.530 nan 8.290 nan 0.000 0.522 58 D N 0.944 121.315 120.400 -0.049 0.000 2.453 58 D HA 0.460 5.102 4.640 0.002 0.000 0.238 58 D C 1.212 177.577 176.300 0.109 0.000 1.088 58 D CA -0.078 53.940 54.000 0.030 0.000 0.854 58 D CB 0.802 41.640 40.800 0.064 0.000 1.076 58 D HN 0.121 nan 8.370 nan 0.000 0.533 59 D N 2.841 123.294 120.400 0.089 0.000 2.384 59 D HA -0.157 4.484 4.640 0.002 0.000 0.222 59 D C 0.644 177.146 176.300 0.337 0.000 0.976 59 D CA 0.862 54.987 54.000 0.208 0.000 0.915 59 D CB 0.086 40.935 40.800 0.083 0.000 0.896 59 D HN 0.392 nan 8.370 nan 0.000 0.523 60 K N -0.886 119.632 120.400 0.197 0.000 2.374 60 K HA 0.167 4.488 4.320 0.002 0.000 0.196 60 K C 0.320 176.954 176.600 0.057 0.000 1.023 60 K CA 0.075 56.429 56.287 0.112 0.000 1.103 60 K CB 0.090 32.621 32.500 0.052 0.000 0.848 60 K HN 0.091 nan 8.250 nan 0.000 0.528 61 c N 1.463 120.147 118.600 0.139 0.000 4.028 61 c HA -0.246 4.326 4.570 0.002 0.000 0.300 61 c C 1.818 175.898 174.090 -0.017 0.000 1.399 61 c CA 0.137 56.498 56.329 0.054 0.000 2.051 61 c CB -2.022 40.421 42.510 -0.112 0.000 1.318 61 c HN 0.659 nan 8.230 nan 0.000 0.696 62 A N 0.122 122.947 122.820 0.008 0.000 1.897 62 A HA 0.030 4.352 4.320 0.002 0.000 0.215 62 A C 1.137 178.715 177.584 -0.010 0.000 1.181 62 A CA 1.909 53.941 52.037 -0.008 0.000 0.620 62 A CB -0.177 18.826 19.000 0.005 0.000 0.821 62 A HN 0.794 nan 8.150 nan 0.000 0.443 63 D N 0.037 120.441 120.400 0.006 0.000 2.477 63 D HA 0.282 4.924 4.640 0.002 0.000 0.239 63 D C -0.470 175.835 176.300 0.009 0.000 1.102 63 D CA -0.365 53.640 54.000 0.009 0.000 0.901 63 D CB 0.128 40.943 40.800 0.024 0.000 1.026 63 D HN 0.196 nan 8.370 nan 0.000 0.515 64 R N 3.203 123.698 120.500 -0.009 0.000 3.657 64 R HA 0.122 4.464 4.340 0.002 0.000 0.220 64 R C 1.575 177.874 176.300 -0.002 0.000 1.548 64 R CA -0.219 55.873 56.100 -0.014 0.000 1.465 64 R CB 0.507 30.784 30.300 -0.038 0.000 1.330 64 R HN 0.291 nan 8.270 nan 0.000 0.707 65 V N -0.822 119.103 119.914 0.018 0.000 2.490 65 V HA -0.085 4.036 4.120 0.002 0.000 0.250 65 V C 1.933 178.042 176.094 0.024 0.000 1.061 65 V CA 1.915 64.230 62.300 0.025 0.000 1.064 65 V CB -0.608 31.242 31.823 0.044 0.000 0.670 65 V HN 0.566 nan 8.190 nan 0.000 0.461 66 G N 0.634 109.452 108.800 0.030 0.000 2.453 66 G HA2 -0.214 3.747 3.960 0.002 0.000 0.215 66 G HA3 -0.214 3.747 3.960 0.002 0.000 0.215 66 G C 1.572 176.485 174.900 0.021 0.000 1.201 66 G CA 1.620 46.741 45.100 0.035 0.000 0.784 66 G HN 0.481 nan 8.290 nan 0.000 0.545 67 T N 0.990 115.548 114.554 0.007 0.000 2.665 67 T HA -0.123 4.229 4.350 0.002 0.000 0.268 67 T C 2.334 177.015 174.700 -0.033 0.000 1.035 67 T CA 1.658 63.748 62.100 -0.017 0.000 1.151 67 T CB -0.208 68.635 68.868 -0.040 0.000 0.862 67 T HN 0.310 nan 8.240 nan 0.000 0.438 68 K N 0.483 120.868 120.400 -0.025 0.000 2.032 68 K HA -0.110 4.211 4.320 0.002 0.000 0.209 68 K C 2.554 179.148 176.600 -0.010 0.000 1.048 68 K CA 1.323 57.596 56.287 -0.024 0.000 0.927 68 K CB -0.146 32.345 32.500 -0.015 0.000 0.712 68 K HN 0.066 nan 8.250 nan 0.000 0.441 69 R N 1.559 122.060 120.500 0.003 0.000 2.092 69 R HA -0.094 4.248 4.340 0.002 0.000 0.231 69 R C 2.092 178.405 176.300 0.022 0.000 1.119 69 R CA 0.996 57.104 56.100 0.014 0.000 0.970 69 R CB -0.660 29.650 30.300 0.016 0.000 0.864 69 R HN 0.163 nan 8.270 nan 0.000 0.440 70 L N 0.201 121.437 121.223 0.022 0.000 2.012 70 L HA -0.070 4.271 4.340 0.002 0.000 0.210 70 L C 1.908 178.799 176.870 0.034 0.000 1.073 70 L CA 1.836 56.699 54.840 0.039 0.000 0.748 70 L CB -0.490 41.598 42.059 0.048 0.000 0.891 70 L HN 0.310 nan 8.230 nan 0.000 0.431 71 L N -0.594 120.623 121.223 -0.010 0.000 2.093 71 L HA -0.115 4.226 4.340 0.002 0.000 0.208 71 L C 2.707 179.581 176.870 0.007 0.000 1.085 71 L CA 1.022 55.849 54.840 -0.023 0.000 0.755 71 L CB -0.971 41.030 42.059 -0.097 0.000 0.904 71 L HN 0.395 nan 8.230 nan 0.000 0.435 72 A N 0.177 123.001 122.820 0.007 0.000 1.902 72 A HA -0.246 4.076 4.320 0.002 0.000 0.217 72 A C 2.314 179.919 177.584 0.034 0.000 1.181 72 A CA 1.970 54.017 52.037 0.017 0.000 0.623 72 A CB -0.355 18.654 19.000 0.014 0.000 0.818 72 A HN 0.207 nan 8.150 nan 0.000 0.443 73 K N -0.301 120.125 120.400 0.043 0.000 2.103 73 K HA 0.057 4.379 4.320 0.002 0.000 0.204 73 K C 1.904 178.544 176.600 0.066 0.000 1.052 73 K CA 1.582 57.903 56.287 0.058 0.000 0.945 73 K CB -0.474 32.067 32.500 0.068 0.000 0.722 73 K HN 0.506 nan 8.250 nan 0.000 0.443 74 M N -0.213 119.430 119.600 0.072 0.000 2.080 74 M HA -0.192 4.289 4.480 0.002 0.000 0.260 74 M C 1.909 178.252 176.300 0.072 0.000 1.068 74 M CA 2.299 57.649 55.300 0.084 0.000 1.109 74 M CB -0.592 32.072 32.600 0.106 0.000 1.342 74 M HN 0.108 nan 8.290 nan 0.000 0.405 75 T N -0.544 114.044 114.554 0.057 0.000 2.777 75 T HA -0.157 4.194 4.350 0.002 0.000 0.266 75 T C 1.809 176.535 174.700 0.044 0.000 1.040 75 T CA 1.735 63.863 62.100 0.048 0.000 1.141 75 T CB -0.288 68.600 68.868 0.034 0.000 0.868 75 T HN 0.453 nan 8.240 nan 0.000 0.444 76 E N 1.659 121.885 120.200 0.043 0.000 2.051 76 E HA -0.177 4.174 4.350 0.002 0.000 0.192 76 E C 2.216 178.844 176.600 0.046 0.000 0.991 76 E CA 1.375 57.800 56.400 0.041 0.000 0.799 76 E CB -0.570 29.155 29.700 0.042 0.000 0.748 76 E HN 0.526 nan 8.360 nan 0.000 0.449 77 N N 0.143 118.876 118.700 0.055 0.000 2.142 77 N HA 0.026 4.768 4.740 0.002 0.000 0.186 77 N C 1.927 177.471 175.510 0.056 0.000 1.023 77 N CA 1.674 54.759 53.050 0.059 0.000 0.852 77 N CB -0.392 38.137 38.487 0.070 0.000 0.998 77 N HN 0.423 nan 8.380 nan 0.000 0.424 78 I N -0.013 120.592 120.570 0.058 0.000 2.315 78 I HA -0.126 4.045 4.170 0.002 0.000 0.248 78 I C 2.193 178.336 176.117 0.043 0.000 1.117 78 I CA 1.133 62.467 61.300 0.055 0.000 1.404 78 I CB -0.522 37.515 38.000 0.062 0.000 1.071 78 I HN 0.152 nan 8.210 nan 0.000 0.419 79 G N 0.596 109.420 108.800 0.040 0.000 2.509 79 G HA2 -0.184 3.778 3.960 0.002 0.000 0.218 79 G HA3 -0.184 3.778 3.960 0.002 0.000 0.218 79 G C 1.274 176.191 174.900 0.028 0.000 1.124 79 G CA 0.411 45.529 45.100 0.031 0.000 0.776 79 G HN 0.300 nan 8.290 nan 0.000 0.547 80 N N 0.824 119.543 118.700 0.032 0.000 2.398 80 N HA 0.180 4.921 4.740 0.002 0.000 0.188 80 N C 0.974 176.501 175.510 0.029 0.000 1.122 80 N CA 0.262 53.329 53.050 0.030 0.000 0.866 80 N CB 0.283 38.789 38.487 0.033 0.000 0.970 80 N HN 0.289 nan 8.380 nan 0.000 0.462 81 A N 0.517 123.356 122.820 0.031 0.000 2.520 81 A HA 0.207 4.528 4.320 0.002 0.000 0.245 81 A C 1.364 178.961 177.584 0.021 0.000 1.072 81 A CA 0.329 52.383 52.037 0.029 0.000 0.761 81 A CB 0.139 19.158 19.000 0.032 0.000 1.004 81 A HN 0.339 nan 8.150 nan 0.000 0.499 82 T N -0.689 113.876 114.554 0.018 0.000 2.985 82 T HA 0.231 4.582 4.350 0.002 0.000 0.254 82 T C 1.259 175.962 174.700 0.006 0.000 1.021 82 T CA 0.326 62.432 62.100 0.011 0.000 0.957 82 T CB 0.087 68.959 68.868 0.008 0.000 1.047 82 T HN 0.721 nan 8.240 nan 0.000 0.511 83 R N 0.711 121.216 120.500 0.008 0.000 2.840 83 R HA 0.262 4.603 4.340 0.002 0.000 0.173 83 R C 0.041 176.343 176.300 0.002 0.000 0.791 83 R CA 0.759 56.859 56.100 -0.000 0.000 1.069 83 R CB 0.678 30.972 30.300 -0.009 0.000 1.537 83 R HN 0.466 nan 8.270 nan 0.000 0.609 84 T N -0.960 113.603 114.554 0.014 0.000 2.916 84 T HA 0.661 5.012 4.350 0.002 0.000 0.305 84 T C -0.764 173.960 174.700 0.040 0.000 1.119 84 T CA -0.692 61.420 62.100 0.021 0.000 1.008 84 T CB 2.579 71.464 68.868 0.028 0.000 1.129 84 T HN -0.137 nan 8.240 nan 0.000 0.480 85 V N 2.014 121.952 119.914 0.039 0.000 2.577 85 V HA 0.632 4.753 4.120 0.002 0.000 0.303 85 V C -1.233 174.898 176.094 0.063 0.000 1.042 85 V CA -0.615 61.719 62.300 0.058 0.000 0.872 85 V CB 1.855 33.714 31.823 0.059 0.000 0.998 85 V HN 1.049 nan 8.190 nan 0.000 0.423 86 D N 4.238 124.688 120.400 0.083 0.000 2.542 86 D HA 0.597 5.238 4.640 0.002 0.000 0.252 86 D C -1.011 175.367 176.300 0.130 0.000 1.222 86 D CA -0.079 53.980 54.000 0.100 0.000 0.895 86 D CB 1.536 42.388 40.800 0.086 0.000 1.207 86 D HN 0.415 nan 8.370 nan 0.000 0.558 87 I N 2.002 122.680 120.570 0.179 0.000 2.498 87 I HA 0.357 4.528 4.170 0.002 0.000 0.290 87 I C -0.014 176.225 176.117 0.203 0.000 1.032 87 I CA -0.711 60.689 61.300 0.167 0.000 1.073 87 I CB 2.004 40.104 38.000 0.167 0.000 1.251 87 I HN 0.255 nan 8.210 nan 0.000 0.426 88 S N 3.295 119.075 115.700 0.133 0.000 2.542 88 S HA 0.883 5.355 4.470 0.002 0.000 0.293 88 S C -0.598 174.018 174.600 0.027 0.000 1.089 88 S CA -0.585 57.677 58.200 0.104 0.000 0.961 88 S CB 2.615 65.880 63.200 0.108 0.000 1.062 88 S HN 0.711 nan 8.310 nan 0.000 0.483 89 T N 0.430 114.977 114.554 -0.011 0.000 2.661 89 T HA 0.509 4.860 4.350 0.002 0.000 0.305 89 T C -2.211 172.455 174.700 -0.057 0.000 1.441 89 T CA -0.592 61.461 62.100 -0.078 0.000 0.999 89 T CB 0.980 69.774 68.868 -0.123 0.000 1.650 89 T HN 0.818 nan 8.240 nan 0.000 0.489 90 L N 2.521 123.715 121.223 -0.048 0.000 2.295 90 L HA 0.873 5.214 4.340 0.002 0.000 0.285 90 L C 0.472 177.448 176.870 0.177 0.000 1.035 90 L CA -0.185 54.711 54.840 0.094 0.000 0.806 90 L CB 0.723 42.898 42.059 0.193 0.000 1.214 90 L HN 0.844 nan 8.230 nan 0.000 0.426 91 A N 6.844 129.667 122.820 0.005 0.000 2.483 91 A HA 0.470 4.791 4.320 0.002 0.000 0.238 91 A C -2.242 175.353 177.584 0.017 0.000 1.070 91 A CA -0.790 51.177 52.037 -0.116 0.000 0.770 91 A CB -0.961 17.868 19.000 -0.285 0.000 1.008 91 A HN 0.662 nan 8.150 nan 0.000 0.497 92 P HA 0.186 nan 4.420 nan 0.000 0.272 92 P C -0.344 176.930 177.300 -0.043 0.000 1.230 92 P CA -0.078 62.934 63.100 -0.147 0.000 0.788 92 P CB 0.203 31.790 31.700 -0.188 0.000 0.949 93 F N 0.684 120.572 119.950 -0.105 0.000 2.589 93 F HA 0.082 4.611 4.527 0.003 0.000 0.352 93 F C -1.212 174.524 175.800 -0.107 0.000 1.168 93 F CA -0.884 56.938 58.000 -0.295 0.000 1.353 93 F CB -1.118 37.377 39.000 -0.841 0.000 1.116 93 F HN 0.209 nan 8.300 nan 0.000 0.608 94 P HA -0.019 nan 4.420 nan 0.000 0.263 94 P C -1.045 176.453 177.300 0.331 0.000 1.175 94 P CA 0.297 63.528 63.100 0.218 0.000 0.761 94 P CB 0.360 32.206 31.700 0.243 0.000 0.794 95 N N 1.267 120.171 118.700 0.340 0.000 3.102 95 N HA 0.579 5.321 4.740 0.002 0.000 0.299 95 N C 0.534 176.229 175.510 0.308 0.000 1.482 95 N CA -0.178 53.053 53.050 0.302 0.000 0.785 95 N CB 0.039 38.666 38.487 0.233 0.000 1.680 95 N HN 0.537 nan 8.380 nan 0.000 0.594 96 G N -0.004 108.914 108.800 0.196 0.000 2.614 96 G HA2 -0.213 3.749 3.960 0.002 0.000 0.303 96 G HA3 -0.213 3.749 3.960 0.002 0.000 0.303 96 G C 0.853 175.808 174.900 0.091 0.000 1.270 96 G CA 2.030 47.206 45.100 0.127 0.000 0.988 96 G HN 1.466 nan 8.290 nan 0.000 0.551 97 A N -1.045 121.766 122.820 -0.016 0.000 2.119 97 A HA 0.471 4.793 4.320 0.002 0.000 0.216 97 A C 2.153 179.685 177.584 -0.087 0.000 1.152 97 A CA 1.879 53.863 52.037 -0.089 0.000 0.708 97 A CB -0.333 18.562 19.000 -0.175 0.000 0.805 97 A HN 0.633 nan 8.150 nan 0.000 0.460 98 F N -0.433 119.553 119.950 0.060 0.000 2.084 98 F HA -0.202 4.326 4.527 0.002 0.000 0.296 98 F C 2.666 178.519 175.800 0.089 0.000 1.111 98 F CA 1.725 59.762 58.000 0.062 0.000 1.224 98 F CB -0.344 38.696 39.000 0.067 0.000 0.991 98 F HN 0.287 nan 8.300 nan 0.000 0.471 99 Q N 0.876 120.863 119.800 0.313 0.000 2.084 99 Q HA -0.196 4.146 4.340 0.002 0.000 0.202 99 Q C 1.578 177.664 176.000 0.143 0.000 0.978 99 Q CA 2.072 58.019 55.803 0.239 0.000 0.844 99 Q CB -0.428 28.456 28.738 0.243 0.000 0.898 99 Q HN 0.273 nan 8.270 nan 0.000 0.426 100 D N -0.058 120.402 120.400 0.100 0.000 2.149 100 D HA -0.176 4.465 4.640 0.002 0.000 0.198 100 D C 1.638 177.969 176.300 0.051 0.000 0.990 100 D CA 1.531 55.564 54.000 0.054 0.000 0.839 100 D CB -0.430 40.384 40.800 0.023 0.000 0.948 100 D HN 0.444 nan 8.370 nan 0.000 0.460 101 A N 0.637 123.495 122.820 0.063 0.000 1.902 101 A HA -0.119 4.203 4.320 0.002 0.000 0.217 101 A C 2.386 180.017 177.584 0.078 0.000 1.181 101 A CA 0.822 52.895 52.037 0.060 0.000 0.623 101 A CB -0.647 18.392 19.000 0.065 0.000 0.818 101 A HN 0.185 nan 8.150 nan 0.000 0.443 102 I N -0.611 120.024 120.570 0.108 0.000 2.202 102 I HA -0.202 3.969 4.170 0.002 0.000 0.242 102 I C 2.354 178.514 176.117 0.073 0.000 1.091 102 I CA 1.068 62.432 61.300 0.107 0.000 1.368 102 I CB -0.339 37.752 38.000 0.153 0.000 1.058 102 I HN 0.146 nan 8.210 nan 0.000 0.410 103 V N 1.050 121.001 119.914 0.060 0.000 2.295 103 V HA -0.308 3.813 4.120 0.002 0.000 0.246 103 V C 2.727 178.835 176.094 0.024 0.000 1.049 103 V CA 2.077 64.395 62.300 0.030 0.000 1.024 103 V CB -1.024 30.809 31.823 0.017 0.000 0.648 103 V HN 0.501 nan 8.190 nan 0.000 0.447 104 A N 0.433 123.270 122.820 0.028 0.000 1.902 104 A HA -0.111 4.210 4.320 0.002 0.000 0.217 104 A C 2.423 180.022 177.584 0.025 0.000 1.181 104 A CA 2.027 54.077 52.037 0.022 0.000 0.623 104 A CB -1.269 17.743 19.000 0.020 0.000 0.818 104 A HN 0.536 nan 8.150 nan 0.000 0.443 105 G N -0.197 108.624 108.800 0.035 0.000 2.418 105 G HA2 -0.167 3.795 3.960 0.002 0.000 0.217 105 G HA3 -0.167 3.795 3.960 0.002 0.000 0.217 105 G C 1.556 176.475 174.900 0.031 0.000 1.158 105 G CA 1.046 46.168 45.100 0.036 0.000 0.771 105 G HN 0.436 nan 8.290 nan 0.000 0.545 106 L N -0.125 121.116 121.223 0.031 0.000 2.046 106 L HA -0.049 4.293 4.340 0.002 0.000 0.208 106 L C 2.969 179.847 176.870 0.013 0.000 1.077 106 L CA 1.231 56.085 54.840 0.023 0.000 0.747 106 L CB -0.317 41.754 42.059 0.020 0.000 0.896 106 L HN 0.182 nan 8.230 nan 0.000 0.432 107 K N -0.104 120.303 120.400 0.011 0.000 2.057 107 K HA -0.236 4.086 4.320 0.002 0.000 0.207 107 K C 2.048 178.652 176.600 0.008 0.000 1.049 107 K CA 1.535 57.825 56.287 0.006 0.000 0.931 107 K CB -0.067 32.435 32.500 0.004 0.000 0.714 107 K HN 0.133 nan 8.250 nan 0.000 0.440 108 E N 1.075 121.283 120.200 0.012 0.000 2.077 108 E HA -0.176 4.176 4.350 0.002 0.000 0.193 108 E C 1.985 178.593 176.600 0.013 0.000 0.989 108 E CA 1.802 58.209 56.400 0.013 0.000 0.800 108 E CB -0.316 29.394 29.700 0.016 0.000 0.746 108 E HN 0.097 nan 8.360 nan 0.000 0.452 109 S N -0.712 114.997 115.700 0.015 0.000 2.368 109 S HA -0.119 4.352 4.470 0.002 0.000 0.225 109 S C 2.073 176.678 174.600 0.009 0.000 1.030 109 S CA 1.492 59.700 58.200 0.014 0.000 0.999 109 S CB -0.653 62.557 63.200 0.018 0.000 0.844 109 S HN 0.469 nan 8.310 nan 0.000 0.459 110 A N 1.270 124.094 122.820 0.007 0.000 1.940 110 A HA 0.149 4.471 4.320 0.002 0.000 0.219 110 A C 2.423 180.008 177.584 0.002 0.000 1.176 110 A CA 1.900 53.939 52.037 0.003 0.000 0.631 110 A CB -1.302 17.698 19.000 0.000 0.000 0.814 110 A HN 0.800 nan 8.150 nan 0.000 0.446 111 A N -0.543 122.279 122.820 0.004 0.000 2.067 111 A HA -0.056 4.265 4.320 0.002 0.000 0.219 111 A C 1.890 179.477 177.584 0.004 0.000 1.158 111 A CA 1.530 53.569 52.037 0.003 0.000 0.661 111 A CB -0.305 18.697 19.000 0.004 0.000 0.801 111 A HN 0.516 nan 8.150 nan 0.000 0.452 112 K N -1.159 119.244 120.400 0.005 0.000 2.505 112 K HA 0.238 4.559 4.320 0.002 0.000 0.192 112 K C 0.993 177.596 176.600 0.004 0.000 1.025 112 K CA 0.486 56.776 56.287 0.006 0.000 1.086 112 K CB -0.043 32.462 32.500 0.008 0.000 0.840 112 K HN 0.612 nan 8.250 nan 0.000 0.514 113 G N 1.004 109.806 108.800 0.003 0.000 2.175 113 G HA2 -0.215 3.747 3.960 0.002 0.000 0.244 113 G HA3 -0.215 3.747 3.960 0.002 0.000 0.244 113 G C -0.372 174.529 174.900 0.001 0.000 0.982 113 G CA -0.505 44.596 45.100 0.001 0.000 0.641 113 G HN 0.272 nan 8.290 nan 0.000 0.527 114 N N 0.665 119.367 118.700 0.002 0.000 2.529 114 N HA 0.434 5.176 4.740 0.002 0.000 0.278 114 N C -0.479 175.031 175.510 0.000 0.000 1.146 114 N CA -0.018 53.033 53.050 0.002 0.000 0.980 114 N CB 1.249 39.739 38.487 0.005 0.000 1.124 114 N HN 0.119 nan 8.380 nan 0.000 0.458 115 K N 2.031 122.430 120.400 -0.002 0.000 2.265 115 K HA 0.498 4.819 4.320 0.002 0.000 0.267 115 K C 0.006 176.604 176.600 -0.005 0.000 0.994 115 K CA -0.539 55.745 56.287 -0.004 0.000 0.860 115 K CB 0.693 33.190 32.500 -0.006 0.000 1.099 115 K HN 0.375 nan 8.250 nan 0.000 0.448 116 L N 2.324 123.544 121.223 -0.005 0.000 2.346 116 L HA 0.560 4.902 4.340 0.002 0.000 0.274 116 L C 0.101 176.965 176.870 -0.011 0.000 1.007 116 L CA -1.020 53.817 54.840 -0.004 0.000 0.818 116 L CB 2.012 44.073 42.059 0.003 0.000 1.284 116 L HN 0.420 nan 8.230 nan 0.000 0.424 117 K N 1.778 122.169 120.400 -0.016 0.000 2.156 117 K HA 0.685 5.007 4.320 0.002 0.000 0.271 117 K C -1.210 175.374 176.600 -0.027 0.000 0.995 117 K CA -0.612 55.658 56.287 -0.029 0.000 0.890 117 K CB 2.310 34.785 32.500 -0.042 0.000 1.073 117 K HN 0.224 nan 8.250 nan 0.000 0.454 118 V N 3.340 123.233 119.914 -0.035 0.000 2.686 118 V HA 0.419 4.541 4.120 0.002 0.000 0.306 118 V C -0.653 175.412 176.094 -0.049 0.000 1.065 118 V CA -0.950 61.341 62.300 -0.015 0.000 0.894 118 V CB 1.896 33.730 31.823 0.018 0.000 1.004 118 V HN 0.717 nan 8.190 nan 0.000 0.424 119 R N 4.501 124.974 120.500 -0.045 0.000 2.599 119 R HA 0.768 5.110 4.340 0.002 0.000 0.295 119 R C -1.417 175.025 176.300 0.235 0.000 0.963 119 R CA -0.684 55.374 56.100 -0.070 0.000 0.883 119 R CB 2.566 32.601 30.300 -0.442 0.000 1.171 119 R HN 0.606 nan 8.270 nan 0.000 0.450 120 I N 4.133 124.964 120.570 0.435 0.000 2.468 120 I HA 0.256 4.428 4.170 0.002 0.000 0.284 120 I C -1.257 175.230 176.117 0.615 0.000 1.038 120 I CA -0.822 60.764 61.300 0.476 0.000 1.083 120 I CB 1.866 40.122 38.000 0.427 0.000 1.223 120 I HN 0.265 nan 8.210 nan 0.000 0.443 121 L N 8.952 130.453 121.223 0.464 0.000 2.341 121 L HA 0.767 5.108 4.340 0.002 0.000 0.278 121 L C -0.654 176.241 176.870 0.042 0.000 1.005 121 L CA -0.559 54.407 54.840 0.209 0.000 0.818 121 L CB 1.889 43.934 42.059 -0.023 0.000 1.259 121 L HN 0.394 nan 8.230 nan 0.000 0.418 122 V N 1.675 121.541 119.914 -0.079 0.000 2.735 122 V HA 0.982 5.104 4.120 0.002 0.000 0.310 122 V C 0.177 176.207 176.094 -0.106 0.000 1.061 122 V CA -0.236 61.943 62.300 -0.202 0.000 0.913 122 V CB 1.318 32.777 31.823 -0.607 0.000 1.005 122 V HN 0.898 nan 8.190 nan 0.000 0.428 123 G N 1.992 110.778 108.800 -0.024 0.000 2.395 123 G HA2 0.796 4.758 3.960 0.002 0.000 0.283 123 G HA3 0.796 4.758 3.960 0.002 0.000 0.283 123 G C -0.311 174.442 174.900 -0.244 0.000 1.178 123 G CA -0.044 45.083 45.100 0.045 0.000 0.837 123 G HN 1.788 nan 8.290 nan 0.000 0.518 124 A N 0.552 123.099 122.820 -0.455 0.000 2.587 124 A HA 0.901 5.223 4.320 0.002 0.000 0.293 124 A C 0.245 177.178 177.584 -1.085 0.000 1.087 124 A CA -0.032 51.584 52.037 -0.700 0.000 0.692 124 A CB 1.067 19.870 19.000 -0.329 0.000 1.291 124 A HN 1.889 nan 8.150 nan 0.000 0.407 133 I N 1.715 122.208 120.570 -0.128 0.000 2.069 133 I HA -0.099 4.073 4.170 0.002 0.000 0.237 133 I C -0.036 176.117 176.117 0.061 0.000 1.053 133 I CA 2.831 64.142 61.300 0.019 0.000 1.311 133 I CB -1.613 36.435 38.000 0.081 0.000 1.030 133 I HN 0.335 nan 8.210 nan 0.000 0.398 134 P HA -0.175 nan 4.420 nan 0.000 0.216 134 P C 1.840 179.103 177.300 -0.062 0.000 1.153 134 P CA 2.181 65.299 63.100 0.030 0.000 0.858 134 P CB -0.154 31.670 31.700 0.206 0.000 0.789 135 S N -0.392 115.295 115.700 -0.022 0.000 2.383 135 S HA -0.160 4.312 4.470 0.002 0.000 0.227 135 S C 2.028 176.587 174.600 -0.068 0.000 1.026 135 S CA 1.095 59.268 58.200 -0.045 0.000 0.981 135 S CB -0.981 62.211 63.200 -0.012 0.000 0.818 135 S HN 0.129 nan 8.310 nan 0.000 0.472 136 K N 0.270 120.636 120.400 -0.056 0.000 2.057 136 K HA -0.189 4.132 4.320 0.002 0.000 0.207 136 K C 2.157 178.707 176.600 -0.083 0.000 1.049 136 K CA 1.469 57.723 56.287 -0.055 0.000 0.931 136 K CB -0.434 32.049 32.500 -0.027 0.000 0.714 136 K HN 0.468 nan 8.250 nan 0.000 0.440 137 Y N 1.651 121.801 120.300 -0.250 0.000 2.200 137 Y HA -0.187 4.365 4.550 0.003 0.000 0.290 137 Y C 2.454 178.191 175.900 -0.271 0.000 1.137 137 Y CA 1.802 59.696 58.100 -0.343 0.000 1.163 137 Y CB -0.180 37.788 38.460 -0.819 0.000 0.988 137 Y HN 0.023 nan 8.280 nan 0.000 0.518 138 R N 0.355 120.687 120.500 -0.279 0.000 2.083 138 R HA -0.197 4.144 4.340 0.002 0.000 0.237 138 R C 1.603 177.759 176.300 -0.240 0.000 1.137 138 R CA 2.265 58.214 56.100 -0.253 0.000 0.951 138 R CB -0.498 29.710 30.300 -0.153 0.000 0.851 138 R HN 0.370 nan 8.270 nan 0.000 0.434 139 D N 0.313 120.605 120.400 -0.181 0.000 2.144 139 D HA -0.139 4.502 4.640 0.002 0.000 0.199 139 D C 1.803 178.010 176.300 -0.155 0.000 0.984 139 D CA 1.223 55.141 54.000 -0.137 0.000 0.834 139 D CB -0.158 40.586 40.800 -0.093 0.000 0.955 139 D HN 0.456 nan 8.370 nan 0.000 0.465 140 E N -0.060 120.019 120.200 -0.201 0.000 2.047 140 E HA -0.136 4.215 4.350 0.002 0.000 0.191 140 E C 2.010 178.471 176.600 -0.231 0.000 0.987 140 E CA 0.291 56.577 56.400 -0.191 0.000 0.799 140 E CB -0.028 29.560 29.700 -0.188 0.000 0.752 140 E HN 0.071 nan 8.360 nan 0.000 0.449 141 L N 0.848 121.847 121.223 -0.373 0.000 2.056 141 L HA -0.143 4.199 4.340 0.002 0.000 0.207 141 L C 2.238 178.997 176.870 -0.184 0.000 1.078 141 L CA 1.874 56.520 54.840 -0.323 0.000 0.749 141 L CB -0.717 41.065 42.059 -0.461 0.000 0.901 141 L HN 0.050 nan 8.230 nan 0.000 0.433 142 T N -0.302 114.150 114.554 -0.169 0.000 2.746 142 T HA -0.168 4.183 4.350 0.002 0.000 0.267 142 T C 1.874 176.524 174.700 -0.083 0.000 1.039 142 T CA 1.341 63.376 62.100 -0.108 0.000 1.142 142 T CB -0.406 68.403 68.868 -0.098 0.000 0.866 142 T HN 0.519 nan 8.240 nan 0.000 0.444 143 A N 1.430 124.197 122.820 -0.088 0.000 1.898 143 A HA -0.078 4.243 4.320 0.002 0.000 0.216 143 A C 2.227 179.777 177.584 -0.056 0.000 1.181 143 A CA 1.535 53.533 52.037 -0.065 0.000 0.620 143 A CB -0.381 18.581 19.000 -0.064 0.000 0.819 143 A HN 0.431 nan 8.150 nan 0.000 0.442 144 K N -0.543 119.817 120.400 -0.067 0.000 2.288 144 K HA 0.109 4.430 4.320 0.002 0.000 0.201 144 K C 1.625 178.201 176.600 -0.040 0.000 1.048 144 K CA 0.758 57.016 56.287 -0.050 0.000 0.956 144 K CB -0.214 32.255 32.500 -0.053 0.000 0.746 144 K HN 0.456 nan 8.250 nan 0.000 0.461 145 L N -0.271 120.924 121.223 -0.047 0.000 2.240 145 L HA -0.004 4.337 4.340 0.002 0.000 0.211 145 L C 1.480 178.334 176.870 -0.027 0.000 1.106 145 L CA 0.572 55.391 54.840 -0.034 0.000 0.793 145 L CB -0.737 41.299 42.059 -0.038 0.000 0.927 145 L HN 0.402 nan 8.230 nan 0.000 0.446 146 G N 0.728 109.510 108.800 -0.030 0.000 2.583 146 G HA2 -0.477 3.484 3.960 0.002 0.000 0.292 146 G HA3 -0.477 3.484 3.960 0.002 0.000 0.292 146 G C 0.851 175.738 174.900 -0.021 0.000 1.203 146 G CA 0.692 45.777 45.100 -0.024 0.000 0.987 146 G HN 0.282 nan 8.290 nan 0.000 0.554 147 K N 0.971 121.361 120.400 -0.016 0.000 2.211 147 K HA 0.110 4.431 4.320 0.002 0.000 0.204 147 K C 2.844 179.436 176.600 -0.013 0.000 1.047 147 K CA 2.046 58.325 56.287 -0.014 0.000 0.935 147 K CB -0.542 31.952 32.500 -0.010 0.000 0.728 147 K HN 0.909 nan 8.250 nan 0.000 0.452 148 A N 0.837 123.649 122.820 -0.013 0.000 2.070 148 A HA -0.089 4.233 4.320 0.002 0.000 0.220 148 A C 2.210 179.786 177.584 -0.015 0.000 1.159 148 A CA 1.616 53.647 52.037 -0.011 0.000 0.656 148 A CB -0.584 18.410 19.000 -0.009 0.000 0.800 148 A HN 0.471 nan 8.150 nan 0.000 0.453 149 A N 0.578 123.386 122.820 -0.021 0.000 2.067 149 A HA -0.126 4.195 4.320 0.002 0.000 0.219 149 A C 1.931 179.503 177.584 -0.021 0.000 1.158 149 A CA 1.469 53.490 52.037 -0.025 0.000 0.661 149 A CB -0.515 18.464 19.000 -0.035 0.000 0.801 149 A HN 0.808 nan 8.150 nan 0.000 0.452 150 E N -0.053 120.137 120.200 -0.017 0.000 2.265 150 E HA -0.213 4.139 4.350 0.002 0.000 0.196 150 E C 0.920 177.513 176.600 -0.011 0.000 0.996 150 E CA 1.459 57.850 56.400 -0.013 0.000 0.832 150 E CB -0.345 29.349 29.700 -0.011 0.000 0.756 150 E HN 0.499 nan 8.360 nan 0.000 0.491 151 N N 0.015 118.709 118.700 -0.011 0.000 2.398 151 N HA 0.222 4.963 4.740 0.002 0.000 0.188 151 N C -0.512 174.992 175.510 -0.009 0.000 1.122 151 N CA 0.393 53.438 53.050 -0.008 0.000 0.866 151 N CB 0.472 38.956 38.487 -0.006 0.000 0.970 151 N HN 0.209 nan 8.380 nan 0.000 0.462 152 I N -0.107 120.456 120.570 -0.012 0.000 2.465 152 I HA 0.208 4.380 4.170 0.002 0.000 0.291 152 I C -0.492 175.616 176.117 -0.016 0.000 1.014 152 I CA -0.525 60.768 61.300 -0.013 0.000 1.093 152 I CB 2.131 40.122 38.000 -0.014 0.000 1.267 152 I HN -0.221 nan 8.210 nan 0.000 0.431 153 T N 7.097 121.641 114.554 -0.016 0.000 2.753 153 T HA 0.452 4.804 4.350 0.002 0.000 0.297 153 T C -0.552 174.134 174.700 -0.024 0.000 0.981 153 T CA -0.270 61.820 62.100 -0.017 0.000 0.956 153 T CB 0.652 69.511 68.868 -0.016 0.000 0.936 153 T HN 0.186 nan 8.240 nan 0.000 0.463 154 L N 4.712 125.920 121.223 -0.025 0.000 2.329 154 L HA 0.555 4.896 4.340 0.002 0.000 0.279 154 L C -0.524 176.322 176.870 -0.040 0.000 1.014 154 L CA -0.309 54.513 54.840 -0.030 0.000 0.814 154 L CB 1.223 43.260 42.059 -0.036 0.000 1.257 154 L HN 0.532 nan 8.230 nan 0.000 0.424 155 N N 3.525 122.203 118.700 -0.036 0.000 2.314 155 N HA 0.695 5.436 4.740 0.002 0.000 0.294 155 N C -1.697 173.887 175.510 0.124 0.000 1.029 155 N CA -0.685 52.355 53.050 -0.017 0.000 0.845 155 N CB 2.441 40.907 38.487 -0.035 0.000 1.321 155 N HN 0.323 nan 8.380 nan 0.000 0.481 156 V N 1.284 121.256 119.914 0.096 0.000 2.638 156 V HA 0.855 4.976 4.120 0.002 0.000 0.306 156 V C -0.787 175.517 176.094 0.350 0.000 1.052 156 V CA -0.564 61.901 62.300 0.273 0.000 0.885 156 V CB 1.485 33.363 31.823 0.092 0.000 0.999 156 V HN 0.822 nan 8.190 nan 0.000 0.424 157 A N 2.846 125.985 122.820 0.533 0.000 2.574 157 A HA 0.868 5.190 4.320 0.002 0.000 0.297 157 A C -0.840 176.949 177.584 0.343 0.000 1.062 157 A CA -0.507 51.791 52.037 0.434 0.000 0.686 157 A CB 2.212 21.438 19.000 0.377 0.000 1.285 157 A HN 0.737 nan 8.150 nan 0.000 0.403 158 S N 0.336 116.230 115.700 0.324 0.000 2.501 158 S HA 0.818 5.289 4.470 0.002 0.000 0.301 158 S C -0.504 174.222 174.600 0.211 0.000 1.096 158 S CA -0.372 57.942 58.200 0.190 0.000 1.063 158 S CB 0.498 63.824 63.200 0.210 0.000 1.042 158 S HN 1.472 nan 8.310 nan 0.000 0.494 159 M N 2.173 121.861 119.600 0.146 0.000 2.484 159 M HA 0.665 5.146 4.480 0.002 0.000 0.289 159 M C -1.216 175.224 176.300 0.235 0.000 1.206 159 M CA -0.307 55.126 55.300 0.220 0.000 0.892 159 M CB 1.640 34.392 32.600 0.254 0.000 1.712 159 M HN 0.277 nan 8.290 nan 0.000 0.462 160 T N 1.053 115.786 114.554 0.298 0.000 2.881 160 T HA 0.517 4.868 4.350 0.002 0.000 0.291 160 T C 0.713 175.575 174.700 0.270 0.000 0.990 160 T CA -0.132 62.170 62.100 0.336 0.000 0.976 160 T CB 1.522 70.576 68.868 0.311 0.000 0.970 160 T HN 0.930 nan 8.240 nan 0.000 0.438 161 T N -0.838 113.765 114.554 0.082 0.000 3.044 161 T HA 0.253 4.605 4.350 0.002 0.000 0.255 161 T C 0.856 175.565 174.700 0.015 0.000 1.073 161 T CA -0.020 61.982 62.100 -0.164 0.000 1.125 161 T CB 0.303 68.832 68.868 -0.565 0.000 0.908 161 T HN 0.449 nan 8.240 nan 0.000 0.480 162 S N 0.076 115.811 115.700 0.058 0.000 2.720 162 S HA 0.423 4.895 4.470 0.002 0.000 0.278 162 S C 0.358 174.983 174.600 0.042 0.000 1.172 162 S CA -0.852 57.371 58.200 0.040 0.000 1.019 162 S CB 1.818 65.013 63.200 -0.008 0.000 1.049 162 S HN 0.366 nan 8.310 nan 0.000 0.483 163 K N 2.403 122.822 120.400 0.031 0.000 2.057 163 K HA -0.082 4.239 4.320 0.002 0.000 0.206 163 K C 1.899 178.299 176.600 -0.333 0.000 1.050 163 K CA 2.261 58.528 56.287 -0.033 0.000 0.935 163 K CB -0.440 32.067 32.500 0.011 0.000 0.715 163 K HN 0.763 nan 8.250 nan 0.000 0.439 164 T N -2.108 112.294 114.554 -0.253 0.000 2.995 164 T HA 0.040 4.391 4.350 0.002 0.000 0.269 164 T C 1.661 176.162 174.700 -0.331 0.000 1.091 164 T CA 0.831 62.735 62.100 -0.327 0.000 1.128 164 T CB -0.005 68.787 68.868 -0.127 0.000 0.891 164 T HN 0.211 nan 8.240 nan 0.000 0.492 165 A N 0.008 122.733 122.820 -0.159 0.000 2.348 165 A HA 0.600 4.922 4.320 0.002 0.000 0.224 165 A C 0.578 178.286 177.584 0.207 0.000 1.227 165 A CA -0.692 51.442 52.037 0.161 0.000 0.885 165 A CB -0.771 18.341 19.000 0.186 0.000 0.933 165 A HN 0.483 nan 8.150 nan 0.000 0.506 166 F N -0.396 119.544 119.950 -0.016 0.000 3.039 166 F HA -0.169 4.359 4.527 0.003 0.000 0.287 166 F C 0.631 175.914 175.800 -0.862 0.000 0.956 166 F CA 0.765 58.568 58.000 -0.329 0.000 0.971 166 F CB -2.068 36.772 39.000 -0.266 0.000 0.943 166 F HN 0.191 nan 8.300 nan 0.000 0.766 167 S N 0.626 116.105 115.700 -0.367 0.000 2.437 167 S HA 0.760 5.232 4.470 0.002 0.000 0.305 167 S C -0.620 173.896 174.600 -0.140 0.000 1.109 167 S CA -0.234 57.763 58.200 -0.339 0.000 1.099 167 S CB 0.946 64.101 63.200 -0.076 0.000 1.004 167 S HN 0.464 nan 8.310 nan 0.000 0.475 168 W N 2.677 124.020 121.300 0.071 0.000 2.937 168 W HA 0.486 5.147 4.660 0.003 0.000 0.360 168 W C -1.060 175.492 176.519 0.054 0.000 1.215 168 W CA -1.135 56.227 57.345 0.030 0.000 1.183 168 W CB -0.302 29.200 29.460 0.071 0.000 1.458 168 W HN 0.524 nan 8.180 nan 0.000 0.574 169 N N 0.872 119.782 118.700 0.350 0.000 2.412 169 N HA 0.005 4.746 4.740 0.002 0.000 0.254 169 N C 0.332 176.073 175.510 0.385 0.000 1.232 169 N CA 0.924 54.126 53.050 0.253 0.000 0.880 169 N CB 0.386 38.949 38.487 0.126 0.000 1.076 169 N HN 0.673 nan 8.380 nan 0.000 0.458 170 H N 0.889 120.080 119.070 0.202 0.000 3.535 170 H HA 0.123 4.681 4.556 0.003 0.000 0.260 170 H C -0.432 174.971 175.328 0.125 0.000 1.173 170 H CA -0.071 56.087 56.048 0.183 0.000 1.168 170 H CB 0.197 30.050 29.762 0.153 0.000 1.568 170 H HN 0.601 nan 8.280 nan 0.000 0.602 171 S N 1.387 117.165 115.700 0.129 0.000 2.572 171 S HA 0.250 4.721 4.470 0.002 0.000 0.279 171 S C -0.234 174.361 174.600 -0.009 0.000 1.341 171 S CA -0.436 57.815 58.200 0.085 0.000 1.043 171 S CB 1.501 64.822 63.200 0.200 0.000 0.887 171 S HN 0.287 nan 8.310 nan 0.000 0.516 172 K N 2.200 122.581 120.400 -0.032 0.000 2.575 172 K HA 0.572 4.893 4.320 0.002 0.000 0.236 172 K C -1.114 175.483 176.600 -0.005 0.000 0.976 172 K CA 0.052 56.301 56.287 -0.065 0.000 0.985 172 K CB 0.984 33.399 32.500 -0.142 0.000 1.198 172 K HN 0.643 nan 8.250 nan 0.000 0.464 173 I N 2.722 123.301 120.570 0.014 0.000 2.647 173 I HA 0.447 4.618 4.170 0.002 0.000 0.295 173 I C -1.397 174.751 176.117 0.051 0.000 1.078 173 I CA -1.408 59.911 61.300 0.031 0.000 1.048 173 I CB 1.983 39.962 38.000 -0.035 0.000 1.239 173 I HN 0.282 nan 8.210 nan 0.000 0.421 174 L N 7.506 128.772 121.223 0.072 0.000 2.415 174 L HA 0.629 4.970 4.340 0.002 0.000 0.268 174 L C -1.317 175.608 176.870 0.091 0.000 0.984 174 L CA -0.346 54.544 54.840 0.084 0.000 0.853 174 L CB 1.568 43.680 42.059 0.088 0.000 1.215 174 L HN 0.332 nan 8.230 nan 0.000 0.419 175 V N 5.299 125.262 119.914 0.083 0.000 2.495 175 V HA 0.658 4.779 4.120 0.002 0.000 0.298 175 V C -0.368 175.779 176.094 0.088 0.000 1.031 175 V CA -0.735 61.616 62.300 0.084 0.000 0.871 175 V CB 1.798 33.656 31.823 0.059 0.000 0.988 175 V HN 0.470 nan 8.190 nan 0.000 0.432 176 V N 3.332 123.298 119.914 0.088 0.000 2.448 176 V HA 0.463 4.584 4.120 0.002 0.000 0.295 176 V C 0.146 176.288 176.094 0.081 0.000 1.025 176 V CA -0.468 61.879 62.300 0.078 0.000 0.859 176 V CB 1.444 33.308 31.823 0.068 0.000 0.988 176 V HN 0.989 nan 8.190 nan 0.000 0.431 177 D N 3.734 124.179 120.400 0.076 0.000 2.882 177 D HA -0.211 4.430 4.640 0.002 0.000 0.229 177 D C 1.431 177.792 176.300 0.101 0.000 1.167 177 D CA 1.713 55.752 54.000 0.066 0.000 0.759 177 D CB -1.144 39.682 40.800 0.044 0.000 1.088 177 D HN 1.445 nan 8.370 nan 0.000 0.425 178 G N -0.328 108.579 108.800 0.178 0.000 2.212 178 G HA2 -0.432 3.529 3.960 0.002 0.000 0.267 178 G HA3 -0.432 3.529 3.960 0.002 0.000 0.267 178 G C 0.768 175.771 174.900 0.171 0.000 1.002 178 G CA 1.276 46.546 45.100 0.284 0.000 0.729 178 G HN 0.537 nan 8.290 nan 0.000 0.517 179 Q N -0.999 118.867 119.800 0.109 0.000 2.532 179 Q HA 0.277 4.618 4.340 0.002 0.000 0.247 179 Q C 1.420 177.457 176.000 0.062 0.000 0.872 179 Q CA 0.783 56.630 55.803 0.074 0.000 0.963 179 Q CB 0.605 29.376 28.738 0.055 0.000 1.159 179 Q HN 0.756 nan 8.270 nan 0.000 0.598 180 S N -0.552 115.190 115.700 0.070 0.000 2.501 180 S HA 0.846 5.317 4.470 0.002 0.000 0.301 180 S C -0.744 173.912 174.600 0.093 0.000 1.096 180 S CA -0.663 57.578 58.200 0.069 0.000 1.063 180 S CB 2.185 65.425 63.200 0.066 0.000 1.042 180 S HN 0.204 nan 8.310 nan 0.000 0.494 181 A N 3.019 125.904 122.820 0.107 0.000 2.427 181 A HA 0.713 5.034 4.320 0.002 0.000 0.298 181 A C -1.037 176.658 177.584 0.186 0.000 1.036 181 A CA -0.819 51.317 52.037 0.166 0.000 0.701 181 A CB 0.995 20.159 19.000 0.274 0.000 1.250 181 A HN 0.884 nan 8.150 nan 0.000 0.412 182 L N 1.726 123.054 121.223 0.175 0.000 2.313 182 L HA 0.797 5.138 4.340 0.002 0.000 0.283 182 L C 0.111 177.087 176.870 0.176 0.000 1.013 182 L CA -0.395 54.548 54.840 0.173 0.000 0.816 182 L CB 1.972 44.108 42.059 0.127 0.000 1.236 182 L HN 0.769 nan 8.230 nan 0.000 0.419 183 T N 1.223 115.896 114.554 0.199 0.000 2.853 183 T HA 0.853 5.204 4.350 0.002 0.000 0.311 183 T C -0.400 174.360 174.700 0.100 0.000 1.307 183 T CA 0.296 62.483 62.100 0.143 0.000 1.019 183 T CB 2.173 71.152 68.868 0.186 0.000 1.264 183 T HN 0.963 nan 8.240 nan 0.000 0.497 184 G N 0.656 109.480 108.800 0.040 0.000 2.455 184 G HA2 0.400 4.362 3.960 0.002 0.000 0.223 184 G HA3 0.400 4.362 3.960 0.002 0.000 0.223 184 G C 0.498 175.397 174.900 -0.000 0.000 1.226 184 G CA 0.346 45.462 45.100 0.026 0.000 0.948 184 G HN 1.165 nan 8.290 nan 0.000 0.478 185 G N -0.497 108.317 108.800 0.023 0.000 3.088 185 G HA2 0.404 4.365 3.960 0.002 0.000 0.217 185 G HA3 0.404 4.365 3.960 0.002 0.000 0.217 185 G C 0.556 175.488 174.900 0.054 0.000 1.159 185 G CA -0.013 45.090 45.100 0.005 0.000 0.760 185 G HN 0.540 nan 8.290 nan 0.000 0.550 186 I N 2.592 123.126 120.570 -0.060 0.000 2.363 186 I HA 0.114 4.285 4.170 0.002 0.000 0.292 186 I C -0.331 175.464 176.117 -0.536 0.000 1.075 186 I CA -0.673 60.440 61.300 -0.312 0.000 1.333 186 I CB 0.424 38.219 38.000 -0.341 0.000 1.415 186 I HN -0.040 nan 8.210 nan 0.000 0.502 187 N N 4.071 122.345 118.700 -0.710 0.000 2.503 187 N HA 0.114 4.855 4.740 0.002 0.000 0.267 187 N C -0.001 174.777 175.510 -1.220 0.000 1.214 187 N CA -0.072 52.358 53.050 -1.033 0.000 0.959 187 N CB 1.244 38.621 38.487 -1.850 0.000 1.142 187 N HN 0.427 nan 8.380 nan 0.000 0.455 188 S N 1.287 116.364 115.700 -1.039 0.000 3.513 188 S HA 0.163 4.635 4.470 0.002 0.000 0.209 188 S C -0.796 173.545 174.600 -0.430 0.000 1.446 188 S CA -0.515 56.828 58.200 -1.430 0.000 1.150 188 S CB -0.383 62.393 63.200 -0.706 0.000 1.266 188 S HN 0.374 nan 8.310 nan 0.000 0.502 189 W N 3.046 124.181 121.300 -0.275 0.000 2.299 189 W HA 0.342 5.003 4.660 0.001 0.000 0.319 189 W C 1.170 177.952 176.519 0.438 0.000 1.008 189 W CA -2.348 55.102 57.345 0.176 0.000 1.384 189 W CB 0.169 29.749 29.460 0.201 0.000 1.220 189 W HN 0.419 nan 8.180 nan 0.000 0.402 190 K N 0.529 121.278 120.400 0.581 0.000 2.103 190 K HA -0.209 4.112 4.320 0.002 0.000 0.207 190 K C 0.657 177.405 176.600 0.247 0.000 1.048 190 K CA 1.836 58.361 56.287 0.397 0.000 0.930 190 K CB 0.112 32.752 32.500 0.234 0.000 0.716 190 K HN 0.104 nan 8.250 nan 0.000 0.444 191 D N 1.300 121.818 120.400 0.197 0.000 2.144 191 D HA -0.119 4.522 4.640 0.002 0.000 0.200 191 D C 1.411 177.734 176.300 0.037 0.000 0.978 191 D CA 1.158 55.202 54.000 0.073 0.000 0.833 191 D CB -0.179 40.643 40.800 0.037 0.000 0.961 191 D HN 0.325 nan 8.370 nan 0.000 0.470 192 D N -0.795 119.693 120.400 0.147 0.000 2.194 192 D HA -0.059 4.582 4.640 0.002 0.000 0.204 192 D C 1.591 177.765 176.300 -0.209 0.000 0.964 192 D CA 0.721 54.707 54.000 -0.023 0.000 0.846 192 D CB -0.065 40.778 40.800 0.072 0.000 0.962 192 D HN 0.333 nan 8.370 nan 0.000 0.490 193 Y N -0.611 119.749 120.300 0.101 0.000 2.524 193 Y HA 0.272 4.823 4.550 0.003 0.000 0.270 193 Y C 1.965 177.849 175.900 -0.027 0.000 1.094 193 Y CA 0.204 58.346 58.100 0.069 0.000 1.276 193 Y CB 0.652 39.264 38.460 0.254 0.000 1.130 193 Y HN -0.139 nan 8.280 nan 0.000 0.536 194 L N -1.524 119.759 121.223 0.100 0.000 2.777 194 L HA 0.182 4.523 4.340 0.002 0.000 0.172 194 L C 0.147 176.958 176.870 -0.098 0.000 1.179 194 L CA 0.124 54.946 54.840 -0.030 0.000 0.859 194 L CB -0.050 41.970 42.059 -0.066 0.000 1.269 194 L HN -0.182 nan 8.230 nan 0.000 0.511 195 D N 1.351 121.703 120.400 -0.080 0.000 2.631 195 D HA 0.199 4.841 4.640 0.002 0.000 0.227 195 D C -0.604 175.586 176.300 -0.183 0.000 1.146 195 D CA 0.468 54.401 54.000 -0.112 0.000 1.009 195 D CB 0.196 40.957 40.800 -0.066 0.000 1.057 195 D HN 0.075 nan 8.370 nan 0.000 0.509 196 T N -0.344 114.049 114.554 -0.269 0.000 2.977 196 T HA 0.202 4.554 4.350 0.002 0.000 0.345 196 T C 0.687 175.095 174.700 -0.488 0.000 1.562 196 T CA -0.393 61.438 62.100 -0.448 0.000 1.090 196 T CB 0.924 69.422 68.868 -0.616 0.000 1.383 196 T HN 0.060 nan 8.240 nan 0.000 0.484 197 T N 0.555 114.803 114.554 -0.510 0.000 3.144 197 T HA 0.176 4.528 4.350 0.002 0.000 0.249 197 T C 0.713 174.993 174.700 -0.701 0.000 1.089 197 T CA 0.198 62.021 62.100 -0.461 0.000 0.989 197 T CB -0.552 68.178 68.868 -0.231 0.000 0.992 197 T HN 0.792 nan 8.240 nan 0.000 0.540 198 H N -0.197 118.397 119.070 -0.792 0.000 2.439 198 H HA 0.395 4.952 4.556 0.003 0.000 0.230 198 H C -3.215 171.650 175.328 -0.771 0.000 1.420 198 H CA -2.506 52.819 56.048 -1.205 0.000 1.305 198 H CB -0.009 29.398 29.762 -0.591 0.000 1.667 198 H HN 0.156 nan 8.280 nan 0.000 0.515 199 P HA -0.027 nan 4.420 nan 0.000 0.268 199 P C 0.746 177.975 177.300 -0.118 0.000 1.205 199 P CA -0.224 62.646 63.100 -0.383 0.000 0.771 199 P CB 1.823 33.343 31.700 -0.301 0.000 0.858 200 V N 2.928 122.678 119.914 -0.273 0.000 2.655 200 V HA 0.016 4.138 4.120 0.002 0.000 0.300 200 V C 0.953 176.995 176.094 -0.085 0.000 1.044 200 V CA 0.616 62.713 62.300 -0.338 0.000 1.095 200 V CB 0.281 31.569 31.823 -0.893 0.000 0.952 200 V HN 0.556 nan 8.190 nan 0.000 0.485 201 S N 3.996 119.671 115.700 -0.042 0.000 2.442 201 S HA 0.564 5.036 4.470 0.002 0.000 0.297 201 S C -0.410 174.006 174.600 -0.307 0.000 1.131 201 S CA -0.478 57.686 58.200 -0.059 0.000 1.092 201 S CB 0.924 64.092 63.200 -0.052 0.000 0.998 201 S HN 0.883 nan 8.310 nan 0.000 0.478 202 D N 0.644 120.984 120.400 -0.100 0.000 2.692 202 D HA 0.576 5.218 4.640 0.002 0.000 0.303 202 D C -1.720 174.715 176.300 0.225 0.000 1.278 202 D CA -0.305 53.672 54.000 -0.038 0.000 0.852 202 D CB 2.072 43.043 40.800 0.285 0.000 1.375 202 D HN 0.369 nan 8.370 nan 0.000 0.453 203 V N 1.185 121.260 119.914 0.268 0.000 2.891 203 V HA 0.476 4.597 4.120 0.002 0.000 0.304 203 V C -1.754 174.433 176.094 0.154 0.000 1.171 203 V CA -0.546 61.893 62.300 0.231 0.000 0.943 203 V CB 2.109 34.096 31.823 0.273 0.000 1.037 203 V HN 0.531 nan 8.190 nan 0.000 0.427 204 D N 3.645 124.119 120.400 0.123 0.000 2.374 204 D HA 0.740 5.381 4.640 0.002 0.000 0.239 204 D C -0.688 175.716 176.300 0.174 0.000 0.991 204 D CA -0.139 53.935 54.000 0.124 0.000 0.960 204 D CB 2.001 42.861 40.800 0.100 0.000 1.284 204 D HN 0.635 nan 8.370 nan 0.000 0.512 205 L N -1.382 119.982 121.223 0.235 0.000 2.319 205 L HA 0.950 5.292 4.340 0.002 0.000 0.267 205 L C -0.804 176.234 176.870 0.281 0.000 1.011 205 L CA -1.303 53.746 54.840 0.348 0.000 0.818 205 L CB 1.352 43.692 42.059 0.468 0.000 1.316 205 L HN 0.300 nan 8.230 nan 0.000 0.432 206 A N 2.824 125.827 122.820 0.305 0.000 2.304 206 A HA 0.842 5.163 4.320 0.002 0.000 0.314 206 A C -0.833 176.837 177.584 0.143 0.000 1.187 206 A CA -0.428 51.734 52.037 0.208 0.000 0.810 206 A CB 0.582 19.698 19.000 0.194 0.000 1.183 206 A HN 1.069 nan 8.150 nan 0.000 0.487 207 L N 0.312 121.562 121.223 0.044 0.000 2.341 207 L HA 1.028 5.369 4.340 0.002 0.000 0.254 207 L C -0.078 176.772 176.870 -0.034 0.000 1.040 207 L CA -0.442 54.361 54.840 -0.062 0.000 0.837 207 L CB 1.514 43.427 42.059 -0.242 0.000 1.425 207 L HN 0.685 nan 8.230 nan 0.000 0.414 208 T N -2.640 111.881 114.554 -0.056 0.000 2.883 208 T HA 0.977 5.328 4.350 0.002 0.000 0.296 208 T C 0.066 174.736 174.700 -0.050 0.000 1.117 208 T CA -0.246 61.837 62.100 -0.027 0.000 1.006 208 T CB 1.253 70.120 68.868 -0.002 0.000 1.191 208 T HN 2.350 nan 8.240 nan 0.000 0.508 209 G N 1.294 110.082 108.800 -0.019 0.000 2.409 209 G HA2 0.082 4.044 3.960 0.002 0.000 0.421 209 G HA3 0.082 4.044 3.960 0.002 0.000 0.421 209 G C -2.567 172.334 174.900 0.001 0.000 1.259 209 G CA -0.246 44.843 45.100 -0.019 0.000 1.011 209 G HN 0.648 nan 8.290 nan 0.000 0.497 210 P HA -0.014 nan 4.420 nan 0.000 0.217 210 P C 2.109 179.440 177.300 0.052 0.000 1.148 210 P CA 2.877 65.995 63.100 0.030 0.000 0.828 210 P CB -0.066 31.644 31.700 0.016 0.000 0.783 211 A N -0.222 122.611 122.820 0.020 0.000 2.067 211 A HA -0.051 4.270 4.320 0.002 0.000 0.219 211 A C 2.251 179.950 177.584 0.192 0.000 1.158 211 A CA 1.684 53.768 52.037 0.079 0.000 0.661 211 A CB -1.393 17.528 19.000 -0.131 0.000 0.801 211 A HN 0.203 nan 8.150 nan 0.000 0.452 212 A N -0.301 122.582 122.820 0.104 0.000 1.933 212 A HA 0.134 4.456 4.320 0.002 0.000 0.218 212 A C 2.364 180.010 177.584 0.104 0.000 1.175 212 A CA 1.768 53.894 52.037 0.148 0.000 0.628 212 A CB -1.269 17.790 19.000 0.098 0.000 0.814 212 A HN 0.680 nan 8.150 nan 0.000 0.444 213 G N -0.433 108.429 108.800 0.104 0.000 2.440 213 G HA2 -0.183 3.779 3.960 0.002 0.000 0.218 213 G HA3 -0.183 3.779 3.960 0.002 0.000 0.218 213 G C 1.803 176.684 174.900 -0.030 0.000 1.154 213 G CA 1.335 46.486 45.100 0.086 0.000 0.767 213 G HN 0.495 nan 8.290 nan 0.000 0.552 214 S N 1.232 116.986 115.700 0.090 0.000 2.370 214 S HA -0.098 4.374 4.470 0.002 0.000 0.226 214 S C 2.773 177.426 174.600 0.087 0.000 1.033 214 S CA 1.355 59.636 58.200 0.135 0.000 1.011 214 S CB -0.453 62.905 63.200 0.264 0.000 0.852 214 S HN 0.617 nan 8.310 nan 0.000 0.457 215 A N 1.575 124.422 122.820 0.045 0.000 1.902 215 A HA 0.094 4.416 4.320 0.002 0.000 0.217 215 A C 2.375 179.789 177.584 -0.283 0.000 1.181 215 A CA 1.682 53.525 52.037 -0.323 0.000 0.623 215 A CB -1.466 17.401 19.000 -0.220 0.000 0.818 215 A HN 0.522 nan 8.150 nan 0.000 0.443 216 G N -0.637 107.943 108.800 -0.368 0.000 2.442 216 G HA2 -0.246 3.716 3.960 0.002 0.000 0.219 216 G HA3 -0.246 3.716 3.960 0.002 0.000 0.219 216 G C 1.776 176.395 174.900 -0.469 0.000 1.141 216 G CA 0.943 45.645 45.100 -0.663 0.000 0.763 216 G HN 0.558 nan 8.290 nan 0.000 0.554 217 R N -1.312 118.992 120.500 -0.328 0.000 2.115 217 R HA 0.010 4.352 4.340 0.002 0.000 0.226 217 R C 2.231 178.539 176.300 0.013 0.000 1.100 217 R CA 0.858 56.927 56.100 -0.052 0.000 0.980 217 R CB -0.379 29.934 30.300 0.021 0.000 0.875 217 R HN 0.517 nan 8.270 nan 0.000 0.445 218 Y N 1.430 121.661 120.300 -0.114 0.000 2.145 218 Y HA -0.173 4.379 4.550 0.002 0.000 0.286 218 Y C 1.847 177.714 175.900 -0.055 0.000 1.145 218 Y CA 1.452 59.499 58.100 -0.089 0.000 1.148 218 Y CB -0.219 38.103 38.460 -0.230 0.000 0.981 218 Y HN -0.067 nan 8.280 nan 0.000 0.507 219 L N -0.185 120.994 121.223 -0.073 0.000 2.083 219 L HA -0.215 4.126 4.340 0.002 0.000 0.209 219 L C 2.034 178.990 176.870 0.144 0.000 1.083 219 L CA 1.442 56.295 54.840 0.022 0.000 0.752 219 L CB -0.587 41.554 42.059 0.136 0.000 0.899 219 L HN 0.174 nan 8.230 nan 0.000 0.433 220 D N -0.521 119.939 120.400 0.100 0.000 2.149 220 D HA -0.156 4.485 4.640 0.002 0.000 0.198 220 D C 2.173 178.536 176.300 0.105 0.000 0.990 220 D CA 1.570 55.656 54.000 0.144 0.000 0.839 220 D CB -0.170 40.700 40.800 0.116 0.000 0.948 220 D HN 0.233 nan 8.370 nan 0.000 0.460 221 T N 0.837 115.388 114.554 -0.005 0.000 2.720 221 T HA -0.096 4.255 4.350 0.002 0.000 0.268 221 T C 2.141 176.820 174.700 -0.036 0.000 1.037 221 T CA 0.654 62.731 62.100 -0.038 0.000 1.144 221 T CB -0.219 68.582 68.868 -0.112 0.000 0.864 221 T HN 0.163 nan 8.240 nan 0.000 0.444 222 L N -1.473 119.663 121.223 -0.146 0.000 2.109 222 L HA -0.006 4.335 4.340 0.002 0.000 0.207 222 L C 2.373 179.252 176.870 0.015 0.000 1.086 222 L CA 1.243 56.004 54.840 -0.132 0.000 0.760 222 L CB -0.452 41.435 42.059 -0.287 0.000 0.910 222 L HN 0.355 nan 8.230 nan 0.000 0.437 223 W N 0.053 121.385 121.300 0.054 0.000 2.518 223 W HA -0.084 4.578 4.660 0.003 0.000 0.273 223 W C 2.626 179.187 176.519 0.070 0.000 1.247 223 W CA 0.954 58.352 57.345 0.088 0.000 1.288 223 W CB -0.232 29.270 29.460 0.070 0.000 1.107 223 W HN -0.026 nan 8.180 nan 0.000 0.586 224 T N -0.788 113.929 114.554 0.272 0.000 2.777 224 T HA -0.258 4.093 4.350 0.002 0.000 0.266 224 T C 1.183 175.966 174.700 0.139 0.000 1.040 224 T CA 1.575 63.775 62.100 0.167 0.000 1.141 224 T CB -0.615 68.329 68.868 0.126 0.000 0.868 224 T HN 0.329 nan 8.240 nan 0.000 0.444 225 W N 1.718 123.016 121.300 -0.003 0.000 2.358 225 W HA -0.162 4.500 4.660 0.003 0.000 0.303 225 W C 2.281 178.776 176.519 -0.040 0.000 1.208 225 W CA 1.497 58.824 57.345 -0.030 0.000 1.274 225 W CB -0.638 28.792 29.460 -0.050 0.000 1.138 225 W HN 0.094 nan 8.180 nan 0.000 0.515 226 T N -0.057 114.591 114.554 0.157 0.000 2.708 226 T HA -0.273 4.078 4.350 0.002 0.000 0.266 226 T C 1.724 176.312 174.700 -0.187 0.000 1.037 226 T CA 1.835 63.904 62.100 -0.052 0.000 1.146 226 T CB -1.005 67.803 68.868 -0.101 0.000 0.865 226 T HN 0.227 nan 8.240 nan 0.000 0.435 227 c N 1.296 119.867 118.600 -0.048 0.000 2.440 227 c HA -0.045 4.526 4.570 0.002 0.000 0.278 227 c C 2.902 176.861 174.090 -0.219 0.000 1.295 227 c CA 0.379 56.635 56.329 -0.121 0.000 1.738 227 c CB -1.176 41.321 42.510 -0.023 0.000 1.987 227 c HN 0.603 nan 8.230 nan 0.000 0.492 228 Q N 0.570 120.225 119.800 -0.243 0.000 2.181 228 Q HA -0.121 4.221 4.340 0.002 0.000 0.205 228 Q C 1.280 177.047 176.000 -0.389 0.000 0.980 228 Q CA 1.130 56.760 55.803 -0.288 0.000 0.862 228 Q CB -0.135 28.432 28.738 -0.285 0.000 0.905 228 Q HN 0.704 nan 8.270 nan 0.000 0.429 229 N N 0.426 118.782 118.700 -0.574 0.000 2.238 229 N HA 0.008 4.749 4.740 0.002 0.000 0.222 229 N C 0.627 175.900 175.510 -0.396 0.000 1.133 229 N CA 0.093 52.791 53.050 -0.587 0.000 0.854 229 N CB 0.457 38.312 38.487 -1.054 0.000 1.041 229 N HN 0.330 nan 8.380 nan 0.000 0.510 230 K N -0.415 119.799 120.400 -0.311 0.000 2.439 230 K HA 0.129 4.450 4.320 0.002 0.000 0.197 230 K C 1.046 177.538 176.600 -0.180 0.000 1.041 230 K CA 0.902 57.052 56.287 -0.227 0.000 0.970 230 K CB 0.178 32.503 32.500 -0.291 0.000 0.773 230 K HN -0.183 nan 8.250 nan 0.000 0.479 231 S N 0.754 116.340 115.700 -0.189 0.000 2.524 231 S HA 0.028 4.499 4.470 0.002 0.000 0.215 231 S C 0.045 174.536 174.600 -0.181 0.000 0.986 231 S CA -0.418 57.691 58.200 -0.152 0.000 0.911 231 S CB -0.033 63.095 63.200 -0.120 0.000 0.805 231 S HN 0.351 nan 8.310 nan 0.000 0.501 232 N N 1.976 120.544 118.700 -0.219 0.000 2.521 232 N HA 0.288 5.029 4.740 0.002 0.000 0.236 232 N C 0.669 175.988 175.510 -0.318 0.000 1.067 232 N CA -0.198 52.722 53.050 -0.216 0.000 0.939 232 N CB -0.102 38.277 38.487 -0.180 0.000 1.201 232 N HN 0.142 nan 8.380 nan 0.000 0.511 233 I N 1.990 122.321 120.570 -0.399 0.000 2.264 233 I HA -0.292 3.880 4.170 0.002 0.000 0.248 233 I C 2.076 177.839 176.117 -0.590 0.000 1.111 233 I CA 1.236 62.074 61.300 -0.770 0.000 1.382 233 I CB -0.200 37.403 38.000 -0.662 0.000 1.060 233 I HN 0.558 nan 8.210 nan 0.000 0.418 234 A N -0.389 122.295 122.820 -0.226 0.000 2.070 234 A HA -0.156 4.165 4.320 0.002 0.000 0.220 234 A C 2.434 180.014 177.584 -0.007 0.000 1.159 234 A CA 2.146 54.155 52.037 -0.047 0.000 0.656 234 A CB -0.378 18.624 19.000 0.004 0.000 0.800 234 A HN 0.417 nan 8.150 nan 0.000 0.453 235 S N -2.143 113.512 115.700 -0.074 0.000 2.506 235 S HA 0.322 4.794 4.470 0.002 0.000 0.230 235 S C 0.257 174.885 174.600 0.047 0.000 1.066 235 S CA 0.454 58.693 58.200 0.065 0.000 0.940 235 S CB 0.472 63.699 63.200 0.046 0.000 0.818 235 S HN 0.192 nan 8.310 nan 0.000 0.518 236 V N 1.002 120.810 119.914 -0.176 0.000 2.808 236 V HA 0.421 4.543 4.120 0.002 0.000 0.308 236 V C -2.079 173.840 176.094 -0.292 0.000 1.099 236 V CA -0.796 61.446 62.300 -0.096 0.000 0.920 236 V CB 1.895 33.660 31.823 -0.097 0.000 1.014 236 V HN 0.492 nan 8.190 nan 0.000 0.425 237 W N 4.545 125.934 121.300 0.149 0.000 2.424 237 W HA 0.691 5.352 4.660 0.002 0.000 0.318 237 W C -0.793 175.876 176.519 0.251 0.000 1.016 237 W CA -0.409 57.037 57.345 0.170 0.000 1.268 237 W CB 1.713 31.253 29.460 0.133 0.000 1.297 237 W HN 0.517 nan 8.180 nan 0.000 0.428 238 F N 3.255 123.378 119.950 0.288 0.000 2.520 238 F HA 0.865 5.394 4.527 0.002 0.000 0.322 238 F C -0.563 175.371 175.800 0.224 0.000 1.103 238 F CA -1.026 57.123 58.000 0.249 0.000 0.926 238 F CB 1.202 40.313 39.000 0.186 0.000 1.154 238 F HN 0.337 nan 8.300 nan 0.000 0.453 239 A N 4.004 126.411 122.820 -0.687 0.000 2.486 239 A HA 0.938 5.259 4.320 0.002 0.000 0.300 239 A C -1.726 175.384 177.584 -0.790 0.000 1.048 239 A CA -0.194 51.517 52.037 -0.542 0.000 0.696 239 A CB 1.210 20.099 19.000 -0.185 0.000 1.278 239 A HN 1.434 nan 8.150 nan 0.000 0.405 240 A N 0.805 123.353 122.820 -0.452 0.000 2.479 240 A HA 0.871 5.193 4.320 0.002 0.000 0.296 240 A C 0.242 177.770 177.584 -0.093 0.000 1.121 240 A CA 0.063 51.957 52.037 -0.238 0.000 0.743 240 A CB 1.041 20.025 19.000 -0.026 0.000 1.323 240 A HN 2.104 nan 8.150 nan 0.000 0.415 241 S N 0.551 116.217 115.700 -0.057 0.000 2.580 241 S HA 0.530 5.002 4.470 0.002 0.000 0.274 241 S C 1.135 175.729 174.600 -0.010 0.000 1.329 241 S CA 0.236 58.413 58.200 -0.037 0.000 1.036 241 S CB 0.540 63.719 63.200 -0.035 0.000 0.919 241 S HN 2.622 nan 8.310 nan 0.000 0.515 242 G N 2.970 111.765 108.800 -0.009 0.000 2.698 242 G HA2 -0.361 3.601 3.960 0.002 0.000 0.337 242 G HA3 -0.361 3.601 3.960 0.002 0.000 0.337 242 G C 0.362 175.274 174.900 0.020 0.000 1.286 242 G CA 0.713 45.815 45.100 0.003 0.000 1.000 242 G HN 0.831 nan 8.290 nan 0.000 0.547 243 N N 2.088 120.802 118.700 0.024 0.000 2.273 243 N HA 0.491 5.233 4.740 0.002 0.000 0.231 243 N C 0.571 176.109 175.510 0.046 0.000 1.134 243 N CA 0.646 53.717 53.050 0.034 0.000 0.856 243 N CB 0.609 39.109 38.487 0.023 0.000 1.068 243 N HN 0.863 nan 8.380 nan 0.000 0.510 244 A N 0.092 122.944 122.820 0.054 0.000 2.388 244 A HA 0.637 4.958 4.320 0.002 0.000 0.257 244 A C 1.018 178.679 177.584 0.127 0.000 1.095 244 A CA -0.231 51.847 52.037 0.068 0.000 0.791 244 A CB 0.272 19.303 19.000 0.053 0.000 1.029 244 A HN 0.201 nan 8.150 nan 0.000 0.489 245 G N -0.616 108.246 108.800 0.103 0.000 2.557 245 G HA2 0.413 4.374 3.960 0.002 0.000 0.292 245 G HA3 0.413 4.374 3.960 0.002 0.000 0.292 245 G C 0.078 175.074 174.900 0.160 0.000 1.237 245 G CA -0.306 44.859 45.100 0.108 0.000 0.978 245 G HN 1.005 nan 8.290 nan 0.000 0.498 246 c N 0.096 118.691 118.600 -0.008 0.000 2.644 246 c HA 0.532 5.103 4.570 0.002 0.000 0.417 246 c C 0.689 174.758 174.090 -0.034 0.000 1.304 246 c CA -0.277 55.989 56.329 -0.105 0.000 2.035 246 c CB -0.986 41.223 42.510 -0.503 0.000 2.673 246 c HN 0.533 nan 8.230 nan 0.000 0.602 247 M N 8.470 128.037 119.600 -0.055 0.000 2.158 247 M HA 0.242 4.723 4.480 0.002 0.000 0.326 247 M C -1.482 174.773 176.300 -0.075 0.000 1.014 247 M CA -1.351 53.891 55.300 -0.097 0.000 0.961 247 M CB 1.380 33.880 32.600 -0.166 0.000 1.327 247 M HN 0.584 nan 8.290 nan 0.000 0.393 248 P HA -0.074 nan 4.420 nan 0.000 0.221 248 P C 0.652 178.009 177.300 0.095 0.000 1.150 248 P CA 1.362 64.535 63.100 0.121 0.000 0.800 248 P CB 0.024 31.774 31.700 0.083 0.000 0.787 249 T N -5.016 109.559 114.554 0.034 0.000 3.415 249 T HA 0.298 4.650 4.350 0.002 0.000 0.282 249 T C 1.226 175.933 174.700 0.012 0.000 1.007 249 T CA -0.441 61.683 62.100 0.040 0.000 0.958 249 T CB -0.674 68.215 68.868 0.036 0.000 1.171 249 T HN -0.149 nan 8.240 nan 0.000 0.500 250 M N 0.932 120.516 119.600 -0.027 0.000 2.089 250 M HA -0.264 4.217 4.480 0.002 0.000 0.257 250 M C 2.121 178.418 176.300 -0.005 0.000 1.071 250 M CA 2.300 57.574 55.300 -0.044 0.000 1.096 250 M CB -0.345 32.193 32.600 -0.104 0.000 1.330 250 M HN 0.645 nan 8.290 nan 0.000 0.403 251 H N 0.112 119.165 119.070 -0.029 0.000 2.293 251 H HA -0.184 4.373 4.556 0.003 0.000 0.300 251 H C 2.074 177.402 175.328 -0.001 0.000 1.082 251 H CA 2.673 58.717 56.048 -0.007 0.000 1.308 251 H CB -0.208 29.561 29.762 0.012 0.000 1.375 251 H HN 0.389 nan 8.280 nan 0.000 0.495 252 K N -0.196 120.204 120.400 -0.001 0.000 2.103 252 K HA -0.168 4.153 4.320 0.002 0.000 0.207 252 K C 1.167 177.713 176.600 -0.090 0.000 1.048 252 K CA 2.019 58.281 56.287 -0.042 0.000 0.930 252 K CB 0.008 32.530 32.500 0.036 0.000 0.716 252 K HN 0.391 nan 8.250 nan 0.000 0.444 253 D N -0.688 119.672 120.400 -0.067 0.000 2.277 253 D HA -0.043 4.599 4.640 0.002 0.000 0.208 253 D C 1.218 177.472 176.300 -0.077 0.000 0.962 253 D CA 1.117 55.082 54.000 -0.058 0.000 0.865 253 D CB 0.333 41.110 40.800 -0.038 0.000 0.939 253 D HN 0.281 nan 8.370 nan 0.000 0.510 254 T N -0.366 114.122 114.554 -0.111 0.000 2.978 254 T HA 0.118 4.470 4.350 0.002 0.000 0.248 254 T C 0.660 175.284 174.700 -0.128 0.000 1.018 254 T CA -0.232 61.809 62.100 -0.098 0.000 1.026 254 T CB 0.718 69.541 68.868 -0.075 0.000 1.032 254 T HN -0.048 nan 8.240 nan 0.000 0.485 255 N N 2.079 120.639 118.700 -0.234 0.000 2.384 255 N HA 0.426 5.167 4.740 0.002 0.000 0.301 255 N C -2.928 172.456 175.510 -0.211 0.000 1.133 255 N CA -1.768 51.137 53.050 -0.242 0.000 0.853 255 N CB 1.192 39.449 38.487 -0.382 0.000 1.241 255 N HN 0.038 nan 8.380 nan 0.000 0.502 256 P HA 0.072 nan 4.420 nan 0.000 0.268 256 P C 0.592 177.865 177.300 -0.045 0.000 1.204 256 P CA -0.058 63.004 63.100 -0.063 0.000 0.768 256 P CB 1.380 33.064 31.700 -0.026 0.000 0.842 257 K N 2.921 123.305 120.400 -0.026 0.000 2.057 257 K HA -0.088 4.234 4.320 0.002 0.000 0.207 257 K C 0.905 177.522 176.600 0.029 0.000 1.049 257 K CA 1.102 57.398 56.287 0.015 0.000 0.931 257 K CB -0.262 32.242 32.500 0.008 0.000 0.714 257 K HN 0.535 nan 8.250 nan 0.000 0.440 258 A N 1.990 124.818 122.820 0.012 0.000 3.037 258 A HA 0.180 4.502 4.320 0.002 0.000 0.272 258 A C -0.399 177.196 177.584 0.018 0.000 1.723 258 A CA -0.140 51.906 52.037 0.014 0.000 1.413 258 A CB -0.144 18.858 19.000 0.004 0.000 1.112 258 A HN 0.208 nan 8.150 nan 0.000 0.606 259 S N 2.472 118.193 115.700 0.035 0.000 2.552 259 S HA 0.248 4.719 4.470 0.002 0.000 0.289 259 S C -2.011 172.604 174.600 0.025 0.000 1.304 259 S CA -0.334 57.891 58.200 0.042 0.000 1.063 259 S CB 0.097 63.338 63.200 0.069 0.000 0.848 259 S HN 0.573 nan 8.310 nan 0.000 0.499 260 P HA 0.254 nan 4.420 nan 0.000 0.271 260 P C -0.935 176.368 177.300 0.006 0.000 1.218 260 P CA -0.384 62.722 63.100 0.011 0.000 0.780 260 P CB 0.377 32.083 31.700 0.010 0.000 0.901 261 A N 1.811 124.631 122.820 0.000 0.000 2.371 261 A HA 0.455 4.776 4.320 0.002 0.000 0.257 261 A C 1.034 178.613 177.584 -0.008 0.000 1.089 261 A CA 0.391 52.424 52.037 -0.007 0.000 0.794 261 A CB -0.211 18.784 19.000 -0.009 0.000 1.029 261 A HN 0.661 nan 8.150 nan 0.000 0.488 262 T N -1.348 113.196 114.554 -0.016 0.000 2.986 262 T HA 0.545 4.896 4.350 0.002 0.000 0.264 262 T C 0.706 175.393 174.700 -0.022 0.000 0.964 262 T CA 0.741 62.832 62.100 -0.015 0.000 0.895 262 T CB 0.057 68.916 68.868 -0.016 0.000 1.163 262 T HN 1.731 nan 8.240 nan 0.000 0.517 263 G N 1.913 110.694 108.800 -0.032 0.000 2.588 263 G HA2 0.421 4.383 3.960 0.002 0.000 0.281 263 G HA3 0.421 4.383 3.960 0.002 0.000 0.281 263 G C -1.225 173.651 174.900 -0.040 0.000 1.223 263 G CA -0.123 44.956 45.100 -0.036 0.000 0.871 263 G HN 0.247 nan 8.290 nan 0.000 0.492 264 N N -0.753 117.919 118.700 -0.048 0.000 2.238 264 N HA 0.220 4.962 4.740 0.002 0.000 0.235 264 N C -0.424 175.049 175.510 -0.062 0.000 1.209 264 N CA -0.157 52.867 53.050 -0.045 0.000 0.879 264 N CB 1.018 39.486 38.487 -0.032 0.000 1.136 264 N HN 0.332 nan 8.380 nan 0.000 0.517 265 V N 2.649 122.511 119.914 -0.087 0.000 2.432 265 V HA 0.411 4.533 4.120 0.002 0.000 0.271 265 V C -2.089 173.936 176.094 -0.115 0.000 1.046 265 V CA -1.347 60.881 62.300 -0.119 0.000 0.945 265 V CB 1.244 32.962 31.823 -0.176 0.000 0.992 265 V HN 0.196 nan 8.190 nan 0.000 0.471 266 P HA 0.495 nan 4.420 nan 0.000 0.288 266 P C -1.113 176.118 177.300 -0.115 0.000 1.267 266 P CA -0.370 62.679 63.100 -0.085 0.000 0.815 266 P CB 1.998 33.665 31.700 -0.056 0.000 0.989 267 V N 4.183 124.045 119.914 -0.086 0.000 2.888 267 V HA 0.392 4.513 4.120 0.002 0.000 0.309 267 V C 0.058 176.156 176.094 0.008 0.000 1.114 267 V CA -0.596 61.650 62.300 -0.089 0.000 0.940 267 V CB 2.390 34.124 31.823 -0.148 0.000 1.021 267 V HN 0.402 nan 8.190 nan 0.000 0.426 268 I N 3.425 124.014 120.570 0.032 0.000 2.330 268 I HA 0.621 4.792 4.170 0.002 0.000 0.289 268 I C 0.596 176.785 176.117 0.120 0.000 1.001 268 I CA -0.456 60.908 61.300 0.107 0.000 1.193 268 I CB 1.673 39.727 38.000 0.091 0.000 1.345 268 I HN 0.747 nan 8.210 nan 0.000 0.461 269 A N 6.492 129.413 122.820 0.170 0.000 2.409 269 A HA 0.600 4.922 4.320 0.002 0.000 0.262 269 A C -0.525 177.019 177.584 -0.067 0.000 1.113 269 A CA -0.216 51.826 52.037 0.008 0.000 0.790 269 A CB 0.928 20.062 19.000 0.223 0.000 1.046 269 A HN 0.535 nan 8.150 nan 0.000 0.496 270 V N 2.411 122.098 119.914 -0.379 0.000 2.851 270 V HA 0.804 4.926 4.120 0.002 0.000 0.307 270 V C 0.160 176.059 176.094 -0.323 0.000 1.129 270 V CA 0.565 62.768 62.300 -0.161 0.000 0.932 270 V CB 2.044 33.827 31.823 -0.067 0.000 1.024 270 V HN 1.535 nan 8.190 nan 0.000 0.426 271 G N 3.239 111.983 108.800 -0.093 0.000 3.086 271 G HA2 0.897 4.858 3.960 0.002 0.000 0.282 271 G HA3 0.897 4.858 3.960 0.002 0.000 0.282 271 G C -0.386 174.553 174.900 0.065 0.000 1.343 271 G CA -0.378 44.673 45.100 -0.081 0.000 0.895 271 G HN 1.457 nan 8.290 nan 0.000 0.557 272 G N -1.571 107.323 108.800 0.156 0.000 2.696 272 G HA2 0.497 4.458 3.960 0.002 0.000 0.295 272 G HA3 0.497 4.458 3.960 0.002 0.000 0.295 272 G C -0.197 174.793 174.900 0.149 0.000 1.398 272 G CA -0.633 44.525 45.100 0.097 0.000 0.920 272 G HN 0.551 nan 8.290 nan 0.000 0.492 273 L N 1.417 122.648 121.223 0.013 0.000 2.667 273 L HA 0.313 4.655 4.340 0.002 0.000 0.232 273 L C 1.821 178.639 176.870 -0.086 0.000 1.138 273 L CA 0.556 55.373 54.840 -0.039 0.000 0.921 273 L CB -0.448 41.567 42.059 -0.073 0.000 1.180 273 L HN 1.078 nan 8.230 nan 0.000 0.487 274 G N 0.769 109.535 108.800 -0.056 0.000 2.550 274 G HA2 -0.279 3.682 3.960 0.002 0.000 0.277 274 G HA3 -0.279 3.682 3.960 0.002 0.000 0.277 274 G C -0.230 174.698 174.900 0.048 0.000 1.190 274 G CA -0.136 44.990 45.100 0.043 0.000 0.971 274 G HN -0.007 nan 8.290 nan 0.000 0.559 275 V N 0.466 120.404 119.914 0.039 0.000 2.588 275 V HA 0.701 4.823 4.120 0.002 0.000 0.304 275 V C 1.130 177.179 176.094 -0.076 0.000 1.042 275 V CA 1.012 63.319 62.300 0.011 0.000 0.877 275 V CB 0.740 32.588 31.823 0.042 0.000 0.996 275 V HN 2.829 nan 8.190 nan 0.000 0.425 276 G N 3.440 112.191 108.800 -0.081 0.000 2.184 276 G HA2 -0.183 3.779 3.960 0.002 0.000 0.206 276 G HA3 -0.183 3.779 3.960 0.002 0.000 0.206 276 G C 0.502 175.318 174.900 -0.141 0.000 0.995 276 G CA 0.322 45.378 45.100 -0.073 0.000 0.651 276 G HN 0.570 nan 8.290 nan 0.000 0.511 277 I N -0.175 120.228 120.570 -0.279 0.000 2.512 277 I HA 0.317 4.488 4.170 0.002 0.000 0.247 277 I C 1.085 177.190 176.117 -0.021 0.000 1.094 277 I CA 1.201 62.306 61.300 -0.325 0.000 1.427 277 I CB 0.273 37.984 38.000 -0.481 0.000 1.149 277 I HN 0.110 nan 8.210 nan 0.000 0.438 278 K N 0.992 121.367 120.400 -0.042 0.000 2.535 278 K HA 0.129 4.450 4.320 0.002 0.000 0.251 278 K C -0.699 175.892 176.600 -0.015 0.000 0.942 278 K CA -0.305 55.983 56.287 0.001 0.000 0.798 278 K CB 1.864 34.367 32.500 0.005 0.000 1.267 278 K HN 0.086 nan 8.250 nan 0.000 0.434 279 D N 1.793 122.195 120.400 0.002 0.000 2.305 279 D HA 0.028 4.670 4.640 0.002 0.000 0.206 279 D C 0.311 176.614 176.300 0.006 0.000 0.974 279 D CA 0.019 54.020 54.000 0.002 0.000 0.871 279 D CB 0.646 41.449 40.800 0.006 0.000 0.947 279 D HN 0.066 nan 8.370 nan 0.000 0.516 280 V N -0.224 119.696 119.914 0.009 0.000 3.204 280 V HA 0.237 4.358 4.120 0.002 0.000 0.298 280 V C -2.031 174.076 176.094 0.021 0.000 1.328 280 V CA -1.070 61.240 62.300 0.018 0.000 1.035 280 V CB 2.273 34.113 31.823 0.028 0.000 1.095 280 V HN 0.057 nan 8.190 nan 0.000 0.442 281 D N 5.346 125.763 120.400 0.030 0.000 2.393 281 D HA 0.459 5.101 4.640 0.002 0.000 0.232 281 D C -1.789 174.538 176.300 0.045 0.000 1.192 281 D CA -2.053 51.971 54.000 0.040 0.000 0.882 281 D CB 1.971 42.800 40.800 0.049 0.000 1.038 281 D HN 0.322 nan 8.370 nan 0.000 0.499 282 P HA -0.087 nan 4.420 nan 0.000 0.225 282 P C 0.819 178.144 177.300 0.041 0.000 1.148 282 P CA 0.701 63.823 63.100 0.036 0.000 0.779 282 P CB 0.297 32.014 31.700 0.029 0.000 0.780 283 K N -0.773 119.654 120.400 0.046 0.000 2.418 283 K HA 0.093 4.414 4.320 0.002 0.000 0.195 283 K C 0.993 177.631 176.600 0.063 0.000 1.035 283 K CA 0.343 56.660 56.287 0.050 0.000 1.003 283 K CB -0.591 31.939 32.500 0.051 0.000 0.793 283 K HN 0.077 nan 8.250 nan 0.000 0.494 284 S N 1.549 117.293 115.700 0.073 0.000 2.548 284 S HA 0.112 4.584 4.470 0.002 0.000 0.277 284 S C 0.752 175.413 174.600 0.103 0.000 1.315 284 S CA -0.321 57.937 58.200 0.096 0.000 1.050 284 S CB 0.576 63.842 63.200 0.110 0.000 0.918 284 S HN 0.405 nan 8.310 nan 0.000 0.497 285 T N 2.994 117.617 114.554 0.115 0.000 3.215 285 T HA 0.268 4.619 4.350 0.002 0.000 0.271 285 T C 0.071 174.855 174.700 0.140 0.000 1.012 285 T CA -0.497 61.662 62.100 0.099 0.000 0.899 285 T CB -0.527 68.381 68.868 0.067 0.000 1.089 285 T HN 0.469 nan 8.240 nan 0.000 0.552 286 F N 3.537 123.488 119.950 0.003 0.000 2.608 286 F HA 0.457 4.985 4.527 0.002 0.000 0.380 286 F C 0.091 175.889 175.800 -0.005 0.000 1.083 286 F CA -0.905 57.092 58.000 -0.005 0.000 1.266 286 F CB 0.401 39.395 39.000 -0.011 0.000 1.076 286 F HN -0.019 nan 8.300 nan 0.000 0.574 287 R N 6.814 127.015 120.500 -0.497 0.000 2.576 287 R HA 0.320 4.662 4.340 0.002 0.000 0.283 287 R C -2.662 173.245 176.300 -0.654 0.000 1.493 287 R CA -1.854 53.952 56.100 -0.490 0.000 1.170 287 R CB 0.371 30.552 30.300 -0.198 0.000 1.189 287 R HN 0.469 nan 8.270 nan 0.000 0.542 288 P HA 0.266 nan 4.420 nan 0.000 0.277 288 P C -0.730 176.403 177.300 -0.279 0.000 1.240 288 P CA -0.526 62.177 63.100 -0.661 0.000 0.798 288 P CB 1.136 32.466 31.700 -0.616 0.000 0.979 289 D N 1.353 121.665 120.400 -0.146 0.000 2.374 289 D HA 0.242 4.883 4.640 0.002 0.000 0.240 289 D C 0.320 176.588 176.300 -0.052 0.000 1.229 289 D CA 0.141 54.094 54.000 -0.080 0.000 0.895 289 D CB -0.064 40.711 40.800 -0.041 0.000 1.046 289 D HN 0.207 nan 8.370 nan 0.000 0.498 295 T N -1.587 112.968 114.554 0.000 0.000 2.905 295 T HA 0.710 5.062 4.350 0.002 0.000 0.283 295 T C -0.262 174.438 174.700 -0.001 0.000 1.031 295 T CA -0.264 61.832 62.100 -0.007 0.000 1.002 295 T CB 0.904 69.765 68.868 -0.011 0.000 1.200 295 T HN 0.954 nan 8.240 nan 0.000 0.560 296 A N 1.349 124.164 122.820 -0.008 0.000 1.702 296 A HA 0.155 4.476 4.320 0.002 0.000 0.229 296 A C 0.645 178.235 177.584 0.010 0.000 1.240 296 A CA 0.559 52.595 52.037 -0.002 0.000 0.725 296 A CB -1.900 17.102 19.000 0.003 0.000 1.188 296 A HN 1.676 nan 8.150 nan 0.000 0.251 297 S N 0.242 115.940 115.700 -0.003 0.000 2.811 297 S HA 0.793 5.264 4.470 0.002 0.000 0.311 297 S C -0.235 174.368 174.600 0.004 0.000 1.152 297 S CA -0.014 58.203 58.200 0.030 0.000 0.864 297 S CB 1.727 64.951 63.200 0.040 0.000 1.226 297 S HN 1.154 nan 8.310 nan 0.000 0.541 298 D N -0.384 120.049 120.400 0.054 0.000 3.035 298 D HA 0.196 4.838 4.640 0.002 0.000 0.290 298 D C 0.687 176.981 176.300 -0.010 0.000 1.360 298 D CA -0.282 53.735 54.000 0.028 0.000 0.862 298 D CB 0.253 41.086 40.800 0.056 0.000 1.078 298 D HN 0.472 nan 8.370 nan 0.000 0.487 299 T N -0.568 113.861 114.554 -0.209 0.000 3.009 299 T HA -0.003 4.348 4.350 0.002 0.000 0.258 299 T C 0.699 175.279 174.700 -0.201 0.000 1.063 299 T CA 0.440 62.291 62.100 -0.414 0.000 1.139 299 T CB -0.003 68.310 68.868 -0.926 0.000 0.890 299 T HN 0.041 nan 8.240 nan 0.000 0.471 300 K N 1.796 122.115 120.400 -0.135 0.000 2.257 300 K HA 0.243 4.564 4.320 0.002 0.000 0.270 300 K C 1.453 178.028 176.600 -0.043 0.000 1.098 300 K CA -0.468 55.773 56.287 -0.077 0.000 0.943 300 K CB 0.007 32.468 32.500 -0.064 0.000 1.316 300 K HN 0.478 nan 8.250 nan 0.000 0.447 301 c N 1.849 120.430 118.600 -0.033 0.000 2.432 301 c HA 0.096 4.667 4.570 0.002 0.000 0.280 301 c C 1.047 175.132 174.090 -0.008 0.000 1.353 301 c CA -0.419 55.899 56.329 -0.018 0.000 1.766 301 c CB -0.565 41.934 42.510 -0.018 0.000 1.924 301 c HN 0.365 nan 8.230 nan 0.000 0.509 305 G N 1.684 110.503 108.800 0.032 0.000 2.511 305 G HA2 0.196 4.158 3.960 0.002 0.000 0.217 305 G HA3 0.196 4.158 3.960 0.002 0.000 0.217 305 G C 0.656 175.597 174.900 0.067 0.000 1.133 305 G CA 0.472 45.599 45.100 0.044 0.000 0.792 305 G HN 0.514 nan 8.290 nan 0.000 0.539 306 L N 1.105 122.371 121.223 0.072 0.000 2.455 306 L HA 0.182 4.523 4.340 0.002 0.000 0.272 306 L C 0.355 177.293 176.870 0.114 0.000 1.174 306 L CA -0.767 54.140 54.840 0.112 0.000 0.869 306 L CB 0.568 42.691 42.059 0.106 0.000 1.130 306 L HN 0.165 nan 8.230 nan 0.000 0.474 307 H N 2.759 121.854 119.070 0.042 0.000 2.742 307 H HA 0.089 4.647 4.556 0.003 0.000 0.302 307 H C -0.660 174.638 175.328 -0.050 0.000 1.069 307 H CA -0.274 55.753 56.048 -0.035 0.000 1.446 307 H CB 0.609 30.313 29.762 -0.096 0.000 1.462 307 H HN 0.440 nan 8.280 nan 0.000 0.499 308 D N 3.678 123.727 120.400 -0.585 0.000 2.467 308 D HA 0.062 4.704 4.640 0.002 0.000 0.220 308 D C 0.138 176.050 176.300 -0.647 0.000 1.103 308 D CA -0.207 53.594 54.000 -0.332 0.000 0.886 308 D CB 0.019 40.714 40.800 -0.176 0.000 1.025 308 D HN 0.773 nan 8.370 nan 0.000 0.514 309 N N 0.886 119.009 118.700 -0.961 0.000 2.244 309 N HA -0.111 4.630 4.740 0.002 0.000 0.183 309 N C 1.385 176.432 175.510 -0.772 0.000 1.016 309 N CA 1.041 53.370 53.050 -1.201 0.000 0.866 309 N CB 0.365 37.443 38.487 -2.349 0.000 0.980 309 N HN 0.291 nan 8.380 nan 0.000 0.430 310 T N 0.404 114.800 114.554 -0.264 0.000 2.777 310 T HA -0.003 4.348 4.350 0.002 0.000 0.266 310 T C 1.273 175.970 174.700 -0.006 0.000 1.040 310 T CA 0.961 63.065 62.100 0.006 0.000 1.141 310 T CB -0.037 68.943 68.868 0.187 0.000 0.868 310 T HN 0.297 nan 8.240 nan 0.000 0.444 311 N N 0.251 118.914 118.700 -0.063 0.000 2.273 311 N HA 0.301 5.042 4.740 0.002 0.000 0.192 311 N C 0.470 175.933 175.510 -0.078 0.000 1.132 311 N CA 0.226 53.242 53.050 -0.056 0.000 0.887 311 N CB 0.929 39.364 38.487 -0.086 0.000 1.048 311 N HN 0.303 nan 8.380 nan 0.000 0.490 312 A N 0.382 123.118 122.820 -0.139 0.000 3.045 312 A HA 0.235 4.556 4.320 0.002 0.000 0.244 312 A C -0.916 176.577 177.584 -0.151 0.000 0.917 312 A CA -0.316 51.640 52.037 -0.134 0.000 1.075 312 A CB 0.305 19.212 19.000 -0.154 0.000 1.202 312 A HN -0.059 nan 8.150 nan 0.000 0.486 313 D N 0.404 120.749 120.400 -0.091 0.000 2.337 313 D HA 0.109 4.750 4.640 0.002 0.000 0.238 313 D C 0.951 177.299 176.300 0.080 0.000 1.331 313 D CA -0.371 53.620 54.000 -0.014 0.000 0.967 313 D CB 0.869 41.636 40.800 -0.056 0.000 1.382 313 D HN 0.226 nan 8.370 nan 0.000 0.549 314 R N 2.397 122.936 120.500 0.065 0.000 2.091 314 R HA -0.150 4.192 4.340 0.002 0.000 0.238 314 R C 0.402 176.795 176.300 0.155 0.000 1.136 314 R CA 1.457 57.618 56.100 0.101 0.000 0.959 314 R CB 0.044 30.354 30.300 0.016 0.000 0.856 314 R HN 0.348 nan 8.270 nan 0.000 0.437 315 D N -0.410 120.057 120.400 0.112 0.000 2.144 315 D HA -0.183 4.458 4.640 0.002 0.000 0.199 315 D C 1.640 177.997 176.300 0.094 0.000 0.984 315 D CA 1.144 55.202 54.000 0.096 0.000 0.834 315 D CB -0.525 40.313 40.800 0.065 0.000 0.955 315 D HN 0.341 nan 8.370 nan 0.000 0.465 316 Y N 1.769 122.064 120.300 -0.008 0.000 2.128 316 Y HA -0.235 4.318 4.550 0.004 0.000 0.284 316 Y C 1.780 177.670 175.900 -0.017 0.000 1.154 316 Y CA 1.727 59.799 58.100 -0.047 0.000 1.149 316 Y CB -0.050 38.332 38.460 -0.129 0.000 0.976 316 Y HN -0.130 nan 8.280 nan 0.000 0.505 317 D N -0.501 119.970 120.400 0.118 0.000 2.133 317 D HA -0.204 4.437 4.640 0.002 0.000 0.195 317 D C 2.222 178.457 176.300 -0.108 0.000 0.997 317 D CA 2.367 56.376 54.000 0.015 0.000 0.840 317 D CB -0.567 40.341 40.800 0.180 0.000 0.947 317 D HN 0.585 nan 8.370 nan 0.000 0.452 318 T N -1.054 113.484 114.554 -0.025 0.000 3.007 318 T HA -0.088 4.263 4.350 0.002 0.000 0.270 318 T C 1.836 176.493 174.700 -0.070 0.000 1.107 318 T CA 1.256 63.329 62.100 -0.045 0.000 1.118 318 T CB -0.296 68.599 68.868 0.046 0.000 0.889 318 T HN 0.107 nan 8.240 nan 0.000 0.506 319 V N -2.381 117.455 119.914 -0.131 0.000 3.578 319 V HA 0.477 4.598 4.120 0.002 0.000 0.290 319 V C 0.381 176.353 176.094 -0.203 0.000 1.376 319 V CA -0.567 61.656 62.300 -0.129 0.000 1.083 319 V CB -0.590 31.163 31.823 -0.116 0.000 0.911 319 V HN 0.325 nan 8.190 nan 0.000 0.433 320 N N 1.966 120.487 118.700 -0.297 0.000 2.723 320 N HA 0.298 5.040 4.740 0.002 0.000 0.290 320 N C -2.177 173.215 175.510 -0.197 0.000 1.882 320 N CA -0.773 52.096 53.050 -0.301 0.000 0.851 320 N CB 1.693 39.789 38.487 -0.652 0.000 1.234 320 N HN 0.304 nan 8.380 nan 0.000 0.491 321 P HA -0.189 nan 4.420 nan 0.000 0.219 321 P C 1.234 178.413 177.300 -0.202 0.000 1.146 321 P CA 1.203 64.176 63.100 -0.211 0.000 0.808 321 P CB 0.354 31.929 31.700 -0.209 0.000 0.779 322 E N 0.891 121.007 120.200 -0.141 0.000 2.118 322 E HA -0.245 4.107 4.350 0.002 0.000 0.195 322 E C 1.682 178.180 176.600 -0.170 0.000 0.992 322 E CA 1.140 57.446 56.400 -0.156 0.000 0.804 322 E CB -0.794 28.833 29.700 -0.122 0.000 0.741 322 E HN 0.170 nan 8.360 nan 0.000 0.458 323 E N 1.051 121.183 120.200 -0.113 0.000 2.058 323 E HA -0.131 4.220 4.350 0.002 0.000 0.194 323 E C 2.238 178.777 176.600 -0.102 0.000 0.997 323 E CA 1.781 58.140 56.400 -0.069 0.000 0.801 323 E CB -0.105 29.622 29.700 0.044 0.000 0.746 323 E HN 0.186 nan 8.360 nan 0.000 0.450 324 S N -0.060 115.559 115.700 -0.134 0.000 2.383 324 S HA -0.133 4.338 4.470 0.002 0.000 0.227 324 S C 1.986 176.474 174.600 -0.188 0.000 1.026 324 S CA 0.823 58.926 58.200 -0.163 0.000 0.981 324 S CB -0.261 62.784 63.200 -0.259 0.000 0.818 324 S HN 0.414 nan 8.310 nan 0.000 0.472 325 A N 1.409 124.095 122.820 -0.222 0.000 1.902 325 A HA -0.023 4.298 4.320 0.002 0.000 0.217 325 A C 2.091 179.564 177.584 -0.186 0.000 1.181 325 A CA 1.181 53.089 52.037 -0.216 0.000 0.623 325 A CB -0.674 18.195 19.000 -0.218 0.000 0.818 325 A HN 0.454 nan 8.150 nan 0.000 0.443 326 L N -1.136 119.954 121.223 -0.221 0.000 2.056 326 L HA -0.142 4.200 4.340 0.002 0.000 0.207 326 L C 2.827 179.610 176.870 -0.144 0.000 1.078 326 L CA 1.234 55.934 54.840 -0.235 0.000 0.749 326 L CB -0.409 41.457 42.059 -0.322 0.000 0.901 326 L HN 0.326 nan 8.230 nan 0.000 0.433 327 R N -0.130 120.303 120.500 -0.112 0.000 2.120 327 R HA -0.109 4.233 4.340 0.002 0.000 0.234 327 R C 2.348 178.610 176.300 -0.064 0.000 1.123 327 R CA 1.247 57.306 56.100 -0.068 0.000 0.975 327 R CB -0.431 29.847 30.300 -0.037 0.000 0.866 327 R HN 0.347 nan 8.270 nan 0.000 0.446 328 A N 1.107 123.876 122.820 -0.085 0.000 1.968 328 A HA -0.098 4.224 4.320 0.002 0.000 0.217 328 A C 2.047 179.597 177.584 -0.056 0.000 1.169 328 A CA 0.686 52.678 52.037 -0.076 0.000 0.638 328 A CB -0.259 18.675 19.000 -0.110 0.000 0.812 328 A HN 0.215 nan 8.150 nan 0.000 0.446 329 L N -0.071 121.114 121.223 -0.063 0.000 2.056 329 L HA -0.083 4.259 4.340 0.002 0.000 0.207 329 L C 2.319 179.178 176.870 -0.017 0.000 1.078 329 L CA 1.805 56.626 54.840 -0.032 0.000 0.749 329 L CB -0.555 41.478 42.059 -0.044 0.000 0.901 329 L HN 0.131 nan 8.230 nan 0.000 0.433 330 V N 0.296 120.186 119.914 -0.040 0.000 2.287 330 V HA -0.310 3.811 4.120 0.002 0.000 0.248 330 V C 2.771 178.851 176.094 -0.024 0.000 1.053 330 V CA 1.753 64.031 62.300 -0.037 0.000 1.027 330 V CB -1.343 30.449 31.823 -0.051 0.000 0.646 330 V HN 0.620 nan 8.190 nan 0.000 0.447 331 A N 0.301 123.106 122.820 -0.025 0.000 2.121 331 A HA -0.137 4.185 4.320 0.002 0.000 0.218 331 A C 2.399 179.970 177.584 -0.021 0.000 1.154 331 A CA 1.696 53.719 52.037 -0.023 0.000 0.679 331 A CB -0.520 18.465 19.000 -0.025 0.000 0.795 331 A HN 0.693 nan 8.150 nan 0.000 0.458 332 S N -0.400 115.298 115.700 -0.003 0.000 2.562 332 S HA 0.442 4.914 4.470 0.002 0.000 0.221 332 S C 0.922 175.540 174.600 0.031 0.000 0.975 332 S CA 0.361 58.561 58.200 -0.001 0.000 0.918 332 S CB -0.552 62.679 63.200 0.052 0.000 0.772 332 S HN 0.826 nan 8.310 nan 0.000 0.531 333 A N 2.217 125.063 122.820 0.044 0.000 2.450 333 A HA 0.461 4.782 4.320 0.002 0.000 0.255 333 A C 1.132 178.718 177.584 0.002 0.000 1.096 333 A CA -0.356 51.707 52.037 0.043 0.000 0.778 333 A CB 0.341 19.330 19.000 -0.018 0.000 1.031 333 A HN 0.663 nan 8.150 nan 0.000 0.494 334 K N 2.072 122.479 120.400 0.011 0.000 2.334 334 K HA 0.243 4.564 4.320 0.002 0.000 0.195 334 K C 1.024 177.623 176.600 -0.002 0.000 1.045 334 K CA 0.927 57.208 56.287 -0.009 0.000 1.004 334 K CB 0.387 32.879 32.500 -0.014 0.000 0.837 334 K HN 0.592 nan 8.250 nan 0.000 0.510 335 G N 0.549 109.348 108.800 -0.002 0.000 2.849 335 G HA2 0.143 4.105 3.960 0.002 0.000 0.202 335 G HA3 0.143 4.105 3.960 0.002 0.000 0.202 335 G C -0.418 174.545 174.900 0.105 0.000 1.138 335 G CA 0.185 45.320 45.100 0.059 0.000 0.692 335 G HN 0.573 nan 8.290 nan 0.000 0.786 336 H N -1.585 117.471 119.070 -0.023 0.000 3.094 336 H HA 0.701 5.258 4.556 0.002 0.000 0.346 336 H C -1.726 173.581 175.328 -0.034 0.000 1.238 336 H CA -1.054 54.969 56.048 -0.043 0.000 1.209 336 H CB 1.117 30.853 29.762 -0.043 0.000 1.911 336 H HN 0.095 nan 8.280 nan 0.000 0.540 337 I N 2.062 122.638 120.570 0.009 0.000 2.498 337 I HA 0.342 4.514 4.170 0.002 0.000 0.290 337 I C -0.956 175.165 176.117 0.007 0.000 1.032 337 I CA -0.687 60.595 61.300 -0.031 0.000 1.073 337 I CB 2.053 40.029 38.000 -0.041 0.000 1.251 337 I HN 0.588 nan 8.210 nan 0.000 0.426 338 E N 6.394 126.599 120.200 0.008 0.000 2.187 338 E HA 0.644 4.995 4.350 0.002 0.000 0.268 338 E C -1.067 175.533 176.600 -0.001 0.000 0.896 338 E CA -0.316 56.079 56.400 -0.009 0.000 0.766 338 E CB 2.477 32.170 29.700 -0.011 0.000 1.142 338 E HN 0.383 nan 8.360 nan 0.000 0.408 339 I N 1.615 122.185 120.570 -0.001 0.000 2.436 339 I HA 0.395 4.567 4.170 0.002 0.000 0.289 339 I C -0.657 175.488 176.117 0.048 0.000 1.010 339 I CA -0.683 60.629 61.300 0.019 0.000 1.098 339 I CB 1.994 39.992 38.000 -0.003 0.000 1.266 339 I HN 0.310 nan 8.210 nan 0.000 0.434 340 S N 6.255 121.994 115.700 0.066 0.000 2.707 340 S HA 0.560 5.032 4.470 0.002 0.000 0.303 340 S C -0.969 173.733 174.600 0.169 0.000 1.132 340 S CA -0.556 57.710 58.200 0.109 0.000 1.046 340 S CB 0.782 63.990 63.200 0.013 0.000 1.004 340 S HN 0.539 nan 8.310 nan 0.000 0.483 341 Q N 2.448 122.357 119.800 0.182 0.000 2.495 341 Q HA 0.294 4.635 4.340 0.002 0.000 0.287 341 Q C 0.438 176.557 176.000 0.198 0.000 1.078 341 Q CA -0.742 55.168 55.803 0.179 0.000 0.793 341 Q CB 1.399 30.230 28.738 0.155 0.000 1.459 341 Q HN 0.813 nan 8.270 nan 0.000 0.422 342 Q N 0.145 120.080 119.800 0.225 0.000 2.050 342 Q HA -0.107 4.235 4.340 0.002 0.000 0.202 342 Q C -0.549 175.594 176.000 0.238 0.000 0.980 342 Q CA 1.587 57.554 55.803 0.273 0.000 0.840 342 Q CB 0.547 29.517 28.738 0.386 0.000 0.898 342 Q HN 0.479 nan 8.270 nan 0.000 0.424 343 D N -1.732 118.837 120.400 0.282 0.000 2.623 343 D HA 0.134 4.775 4.640 0.002 0.000 0.241 343 D C -0.356 176.122 176.300 0.297 0.000 1.241 343 D CA -0.414 53.714 54.000 0.215 0.000 0.788 343 D CB 1.667 42.476 40.800 0.015 0.000 1.413 343 D HN 0.025 nan 8.370 nan 0.000 0.429 344 L N 0.864 122.216 121.223 0.216 0.000 2.515 344 L HA 0.188 4.529 4.340 0.002 0.000 0.223 344 L C 0.027 177.083 176.870 0.309 0.000 1.079 344 L CA 0.832 55.812 54.840 0.232 0.000 0.857 344 L CB -0.050 42.093 42.059 0.141 0.000 1.050 344 L HN 0.238 nan 8.230 nan 0.000 0.476 345 N N -0.625 118.203 118.700 0.213 0.000 2.384 345 N HA 0.663 5.404 4.740 0.002 0.000 0.301 345 N C -0.488 175.008 175.510 -0.024 0.000 1.133 345 N CA -0.204 52.942 53.050 0.160 0.000 0.853 345 N CB 1.770 40.332 38.487 0.124 0.000 1.241 345 N HN 0.019 nan 8.380 nan 0.000 0.502 346 A N -0.073 122.725 122.820 -0.037 0.000 2.288 346 A HA 0.704 5.026 4.320 0.002 0.000 0.328 346 A C -0.255 177.234 177.584 -0.158 0.000 1.123 346 A CA -0.504 51.416 52.037 -0.194 0.000 0.861 346 A CB 0.425 19.355 19.000 -0.117 0.000 1.272 346 A HN 0.490 nan 8.150 nan 0.000 0.490 347 T N 0.714 115.147 114.554 -0.200 0.000 2.794 347 T HA 0.379 4.730 4.350 0.002 0.000 0.296 347 T C -0.468 174.143 174.700 -0.147 0.000 0.949 347 T CA 0.186 62.195 62.100 -0.152 0.000 1.101 347 T CB 0.078 68.852 68.868 -0.158 0.000 0.905 347 T HN 0.708 nan 8.240 nan 0.000 0.516 348 c N 7.641 126.179 118.600 -0.102 0.000 2.379 348 c HA 0.719 5.290 4.570 0.002 0.000 0.323 348 c C -2.050 172.003 174.090 -0.062 0.000 1.262 348 c CA -1.954 54.323 56.329 -0.087 0.000 1.581 348 c CB 0.512 42.984 42.510 -0.064 0.000 2.221 348 c HN 0.718 nan 8.230 nan 0.000 0.497 349 P HA 0.366 nan 4.420 nan 0.000 0.275 349 P C -2.367 174.858 177.300 -0.124 0.000 1.266 349 P CA -0.845 62.219 63.100 -0.059 0.000 0.793 349 P CB 0.238 31.933 31.700 -0.007 0.000 1.074 350 P HA 0.137 nan 4.420 nan 0.000 0.255 350 P C 0.164 177.384 177.300 -0.133 0.000 1.248 350 P CA 0.625 63.676 63.100 -0.082 0.000 0.807 350 P CB 0.463 32.120 31.700 -0.071 0.000 1.150 351 L N 1.945 123.005 121.223 -0.271 0.000 2.352 351 L HA 0.479 4.820 4.340 0.002 0.000 0.269 351 L C -2.241 174.520 176.870 -0.183 0.000 1.034 351 L CA -2.429 52.172 54.840 -0.399 0.000 0.806 351 L CB 1.309 43.055 42.059 -0.522 0.000 1.244 351 L HN -0.177 nan 8.230 nan 0.000 0.447 352 P HA 0.176 nan 4.420 nan 0.000 0.272 352 P C 0.345 177.582 177.300 -0.104 0.000 1.230 352 P CA -0.305 62.738 63.100 -0.094 0.000 0.788 352 P CB 0.927 32.578 31.700 -0.081 0.000 0.949 353 R N 0.698 121.140 120.500 -0.097 0.000 2.092 353 R HA -0.050 4.291 4.340 0.002 0.000 0.231 353 R C 0.433 176.810 176.300 0.128 0.000 1.119 353 R CA 1.672 57.779 56.100 0.011 0.000 0.970 353 R CB -0.309 30.048 30.300 0.096 0.000 0.864 353 R HN 0.667 nan 8.270 nan 0.000 0.440 354 Y N -3.237 117.053 120.300 -0.018 0.000 2.638 354 Y HA 0.351 4.898 4.550 -0.004 0.000 0.335 354 Y C -1.368 174.575 175.900 0.071 0.000 1.155 354 Y CA -1.969 56.157 58.100 0.043 0.000 1.046 354 Y CB 0.763 39.180 38.460 -0.072 0.000 1.303 354 Y HN -0.281 nan 8.280 nan 0.000 0.460 355 D N 2.123 122.718 120.400 0.325 0.000 2.336 355 D HA 0.220 4.861 4.640 0.002 0.000 0.249 355 D C 0.794 177.308 176.300 0.357 0.000 1.213 355 D CA 0.154 54.293 54.000 0.231 0.000 0.870 355 D CB 0.809 41.733 40.800 0.206 0.000 1.076 355 D HN 0.740 nan 8.370 nan 0.000 0.483 356 I N 3.558 124.236 120.570 0.181 0.000 2.179 356 I HA -0.240 3.931 4.170 0.002 0.000 0.242 356 I C 2.469 178.727 176.117 0.235 0.000 1.088 356 I CA 0.717 62.166 61.300 0.248 0.000 1.357 356 I CB -0.052 37.994 38.000 0.076 0.000 1.051 356 I HN 0.314 nan 8.210 nan 0.000 0.409 357 R N 0.244 120.835 120.500 0.152 0.000 2.120 357 R HA -0.177 4.165 4.340 0.002 0.000 0.234 357 R C 2.274 178.645 176.300 0.119 0.000 1.123 357 R CA 1.214 57.385 56.100 0.117 0.000 0.975 357 R CB -0.420 29.932 30.300 0.087 0.000 0.866 357 R HN 0.262 nan 8.270 nan 0.000 0.446 358 L N -0.411 120.898 121.223 0.144 0.000 2.027 358 L HA -0.159 4.183 4.340 0.002 0.000 0.206 358 L C 1.733 178.656 176.870 0.088 0.000 1.074 358 L CA 1.750 56.642 54.840 0.087 0.000 0.745 358 L CB -0.545 41.559 42.059 0.075 0.000 0.898 358 L HN 0.056 nan 8.230 nan 0.000 0.433 359 Y N 0.151 120.496 120.300 0.074 0.000 2.224 359 Y HA -0.230 4.325 4.550 0.008 0.000 0.289 359 Y C 2.426 178.341 175.900 0.026 0.000 1.146 359 Y CA 1.717 59.837 58.100 0.033 0.000 1.182 359 Y CB -0.420 38.043 38.460 0.004 0.000 0.983 359 Y HN 0.303 nan 8.280 nan 0.000 0.524 360 D N -0.608 119.909 120.400 0.195 0.000 2.144 360 D HA -0.148 4.494 4.640 0.002 0.000 0.199 360 D C 2.239 178.576 176.300 0.062 0.000 0.984 360 D CA 1.297 55.364 54.000 0.112 0.000 0.834 360 D CB -0.386 40.473 40.800 0.097 0.000 0.955 360 D HN 0.337 nan 8.370 nan 0.000 0.465 361 A N 0.432 123.281 122.820 0.047 0.000 1.930 361 A HA -0.089 4.232 4.320 0.002 0.000 0.217 361 A C 2.372 179.951 177.584 -0.008 0.000 1.175 361 A CA 0.773 52.817 52.037 0.012 0.000 0.627 361 A CB -0.660 18.341 19.000 0.001 0.000 0.815 361 A HN 0.204 nan 8.150 nan 0.000 0.443 362 L N -0.794 120.415 121.223 -0.023 0.000 2.056 362 L HA -0.173 4.168 4.340 0.002 0.000 0.207 362 L C 3.086 179.943 176.870 -0.021 0.000 1.078 362 L CA 1.035 55.846 54.840 -0.049 0.000 0.749 362 L CB -0.553 41.438 42.059 -0.113 0.000 0.901 362 L HN 0.424 nan 8.230 nan 0.000 0.433 363 A N 0.094 122.920 122.820 0.010 0.000 1.902 363 A HA -0.159 4.163 4.320 0.002 0.000 0.217 363 A C 2.540 180.127 177.584 0.005 0.000 1.181 363 A CA 1.698 53.747 52.037 0.019 0.000 0.623 363 A CB -0.691 18.336 19.000 0.045 0.000 0.818 363 A HN 0.393 nan 8.150 nan 0.000 0.443 364 A N -0.404 122.420 122.820 0.006 0.000 1.933 364 A HA -0.138 4.183 4.320 0.002 0.000 0.218 364 A C 2.129 179.705 177.584 -0.013 0.000 1.175 364 A CA 1.748 53.784 52.037 -0.001 0.000 0.628 364 A CB -0.325 18.676 19.000 0.001 0.000 0.814 364 A HN 0.365 nan 8.150 nan 0.000 0.444 365 K N -0.556 119.832 120.400 -0.020 0.000 2.025 365 K HA -0.028 4.293 4.320 0.002 0.000 0.207 365 K C 2.060 178.637 176.600 -0.039 0.000 1.049 365 K CA 1.542 57.811 56.287 -0.030 0.000 0.933 365 K CB -0.511 31.968 32.500 -0.035 0.000 0.714 365 K HN 0.581 nan 8.250 nan 0.000 0.438 366 M N 0.345 119.922 119.600 -0.039 0.000 2.159 366 M HA -0.126 4.355 4.480 0.002 0.000 0.263 366 M C 2.308 178.583 176.300 -0.041 0.000 1.063 366 M CA 1.527 56.798 55.300 -0.049 0.000 1.110 366 M CB -0.435 32.142 32.600 -0.038 0.000 1.374 366 M HN 0.097 nan 8.290 nan 0.000 0.411 367 A N 0.237 123.041 122.820 -0.026 0.000 2.019 367 A HA 0.030 4.351 4.320 0.002 0.000 0.219 367 A C 2.069 179.638 177.584 -0.025 0.000 1.164 367 A CA 1.756 53.781 52.037 -0.020 0.000 0.644 367 A CB -0.603 18.391 19.000 -0.010 0.000 0.805 367 A HN 0.511 nan 8.150 nan 0.000 0.449 368 A N -1.907 120.896 122.820 -0.029 0.000 2.379 368 A HA 0.460 4.782 4.320 0.002 0.000 0.236 368 A C 1.563 179.123 177.584 -0.041 0.000 1.272 368 A CA 0.944 52.963 52.037 -0.031 0.000 0.886 368 A CB -0.873 18.111 19.000 -0.026 0.000 0.962 368 A HN 1.812 nan 8.150 nan 0.000 0.504 369 G N -1.179 107.587 108.800 -0.056 0.000 2.143 369 G HA2 -0.204 3.757 3.960 0.002 0.000 0.249 369 G HA3 -0.204 3.757 3.960 0.002 0.000 0.249 369 G C 0.169 175.011 174.900 -0.097 0.000 0.981 369 G CA 0.190 45.242 45.100 -0.079 0.000 0.665 369 G HN 0.771 nan 8.290 nan 0.000 0.528 370 V N 1.815 121.681 119.914 -0.080 0.000 2.530 370 V HA 0.389 4.510 4.120 0.002 0.000 0.282 370 V C 0.644 176.673 176.094 -0.109 0.000 1.048 370 V CA -0.629 61.628 62.300 -0.072 0.000 0.997 370 V CB 1.496 33.292 31.823 -0.046 0.000 0.987 370 V HN 0.216 nan 8.190 nan 0.000 0.477 371 K N 3.573 123.900 120.400 -0.122 0.000 2.218 371 K HA 0.542 4.864 4.320 0.002 0.000 0.276 371 K C -0.653 175.909 176.600 -0.063 0.000 1.022 371 K CA -0.324 55.847 56.287 -0.195 0.000 0.946 371 K CB 1.792 34.129 32.500 -0.272 0.000 1.000 371 K HN 0.403 nan 8.250 nan 0.000 0.468 372 V N 3.023 122.907 119.914 -0.049 0.000 2.531 372 V HA 0.394 4.516 4.120 0.002 0.000 0.301 372 V C -0.101 175.983 176.094 -0.017 0.000 1.034 372 V CA -0.928 61.356 62.300 -0.028 0.000 0.865 372 V CB 1.929 33.727 31.823 -0.041 0.000 0.995 372 V HN 0.648 nan 8.190 nan 0.000 0.424 373 R N 4.851 125.318 120.500 -0.056 0.000 2.437 373 R HA 0.751 5.093 4.340 0.002 0.000 0.310 373 R C -1.616 174.652 176.300 -0.054 0.000 0.955 373 R CA -0.546 55.480 56.100 -0.124 0.000 0.851 373 R CB 1.319 31.446 30.300 -0.288 0.000 1.161 373 R HN 0.717 nan 8.270 nan 0.000 0.446 374 I N 4.847 125.416 120.570 -0.002 0.000 2.418 374 I HA 0.310 4.481 4.170 0.002 0.000 0.287 374 I C -0.846 175.347 176.117 0.128 0.000 1.008 374 I CA -1.011 60.316 61.300 0.046 0.000 1.104 374 I CB 2.232 40.248 38.000 0.027 0.000 1.264 374 I HN 0.279 nan 8.210 nan 0.000 0.438 375 V N 7.016 127.026 119.914 0.162 0.000 2.409 375 V HA 0.538 4.659 4.120 0.002 0.000 0.291 375 V C 0.037 176.258 176.094 0.212 0.000 1.020 375 V CA -0.638 61.806 62.300 0.240 0.000 0.848 375 V CB 1.806 33.823 31.823 0.324 0.000 0.990 375 V HN 0.537 nan 8.190 nan 0.000 0.430 376 V N 1.742 121.784 119.914 0.212 0.000 3.158 376 V HA 0.753 4.875 4.120 0.002 0.000 0.315 376 V C 0.195 176.425 176.094 0.227 0.000 1.148 376 V CA -0.776 61.643 62.300 0.198 0.000 1.042 376 V CB 1.978 33.900 31.823 0.166 0.000 1.101 376 V HN 0.678 nan 8.190 nan 0.000 0.448 377 S N 0.535 116.364 115.700 0.215 0.000 2.576 377 S HA 0.163 4.634 4.470 0.002 0.000 0.276 377 S C -0.113 174.612 174.600 0.208 0.000 1.339 377 S CA -0.151 58.193 58.200 0.239 0.000 1.039 377 S CB 0.289 63.636 63.200 0.245 0.000 0.902 377 S HN 1.079 nan 8.310 nan 0.000 0.516 378 D N 3.650 124.181 120.400 0.218 0.000 2.434 378 D HA 0.145 4.787 4.640 0.002 0.000 0.252 378 D C -1.651 174.728 176.300 0.132 0.000 1.185 378 D CA -1.647 52.452 54.000 0.164 0.000 0.886 378 D CB 1.158 42.058 40.800 0.167 0.000 1.148 378 D HN 0.208 nan 8.370 nan 0.000 0.483 379 P HA -0.114 nan 4.420 nan 0.000 0.220 379 P C 0.788 178.126 177.300 0.064 0.000 1.144 379 P CA 1.268 64.413 63.100 0.075 0.000 0.800 379 P CB 0.120 31.854 31.700 0.057 0.000 0.772 380 A N -0.632 122.225 122.820 0.062 0.000 2.125 380 A HA -0.197 4.124 4.320 0.002 0.000 0.219 380 A C 2.112 179.727 177.584 0.053 0.000 1.156 380 A CA 1.221 53.282 52.037 0.041 0.000 0.671 380 A CB -1.152 17.862 19.000 0.024 0.000 0.794 380 A HN 0.173 nan 8.150 nan 0.000 0.459 381 N N 0.050 118.806 118.700 0.094 0.000 2.166 381 N HA -0.157 4.584 4.740 0.002 0.000 0.186 381 N C 1.776 177.348 175.510 0.103 0.000 1.019 381 N CA 1.153 54.279 53.050 0.127 0.000 0.856 381 N CB -0.293 38.315 38.487 0.202 0.000 0.993 381 N HN 0.530 nan 8.380 nan 0.000 0.426 382 R N 0.070 120.616 120.500 0.075 0.000 2.159 382 R HA -0.137 4.204 4.340 0.002 0.000 0.249 382 R C 1.225 177.545 176.300 0.034 0.000 1.136 382 R CA 1.659 57.787 56.100 0.046 0.000 0.951 382 R CB -0.208 30.107 30.300 0.026 0.000 0.876 382 R HN 0.239 nan 8.270 nan 0.000 0.440 390 Y N 1.942 122.292 120.300 0.084 0.000 2.683 390 Y HA 0.699 5.250 4.550 0.002 0.000 0.297 390 Y C 0.831 176.788 175.900 0.094 0.000 1.147 390 Y CA 0.373 58.539 58.100 0.109 0.000 1.274 390 Y CB 0.962 39.490 38.460 0.114 0.000 1.143 390 Y HN 0.209 nan 8.280 nan 0.000 0.527 391 S N -0.073 115.704 115.700 0.129 0.000 2.537 391 S HA 0.331 4.803 4.470 0.002 0.000 0.271 391 S C -0.525 174.068 174.600 -0.012 0.000 1.148 391 S CA -0.590 57.656 58.200 0.077 0.000 0.868 391 S CB 1.340 64.601 63.200 0.102 0.000 1.115 391 S HN 0.342 nan 8.310 nan 0.000 0.461 392 Q N 2.483 122.249 119.800 -0.058 0.000 2.135 392 Q HA 0.393 4.735 4.340 0.002 0.000 0.222 392 Q C -0.024 175.943 176.000 -0.056 0.000 0.808 392 Q CA -0.040 55.702 55.803 -0.102 0.000 1.049 392 Q CB 0.500 29.100 28.738 -0.230 0.000 1.168 392 Q HN 0.762 nan 8.270 nan 0.000 0.483 393 I N -4.081 116.481 120.570 -0.012 0.000 2.892 393 I HA 0.446 4.617 4.170 0.002 0.000 0.306 393 I C 0.254 176.381 176.117 0.017 0.000 1.078 393 I CA -1.124 60.180 61.300 0.007 0.000 1.032 393 I CB 1.963 39.980 38.000 0.028 0.000 1.229 393 I HN -0.251 nan 8.210 nan 0.000 0.435 394 K N 1.094 121.503 120.400 0.015 0.000 2.262 394 K HA 0.172 4.493 4.320 0.002 0.000 0.200 394 K C 0.521 177.137 176.600 0.026 0.000 1.049 394 K CA 0.670 56.967 56.287 0.017 0.000 0.979 394 K CB 0.228 32.734 32.500 0.010 0.000 0.773 394 K HN 0.679 nan 8.250 nan 0.000 0.474 395 S N -0.740 114.978 115.700 0.030 0.000 2.537 395 S HA 0.250 4.722 4.470 0.002 0.000 0.271 395 S C 0.399 175.025 174.600 0.045 0.000 1.148 395 S CA -0.791 57.430 58.200 0.035 0.000 0.868 395 S CB 0.859 64.075 63.200 0.026 0.000 1.115 395 S HN 0.098 nan 8.310 nan 0.000 0.461 396 L N 3.060 124.316 121.223 0.054 0.000 2.263 396 L HA -0.097 4.244 4.340 0.002 0.000 0.216 396 L C 2.731 179.634 176.870 0.055 0.000 1.111 396 L CA 1.659 56.538 54.840 0.065 0.000 0.773 396 L CB -0.696 41.406 42.059 0.073 0.000 0.906 396 L HN 0.893 nan 8.230 nan 0.000 0.439 397 S N -0.648 115.076 115.700 0.040 0.000 2.440 397 S HA -0.222 4.250 4.470 0.002 0.000 0.238 397 S C 1.621 176.233 174.600 0.019 0.000 1.010 397 S CA 1.215 59.432 58.200 0.029 0.000 0.972 397 S CB -0.341 62.872 63.200 0.021 0.000 0.774 397 S HN 0.542 nan 8.310 nan 0.000 0.501 398 E N 0.779 120.992 120.200 0.022 0.000 2.204 398 E HA 0.018 4.369 4.350 0.002 0.000 0.194 398 E C 1.795 178.398 176.600 0.005 0.000 0.989 398 E CA 1.181 57.584 56.400 0.006 0.000 0.824 398 E CB -0.256 29.454 29.700 0.016 0.000 0.756 398 E HN 0.645 nan 8.360 nan 0.000 0.477 399 I N 0.559 121.165 120.570 0.060 0.000 2.385 399 I HA -0.199 3.972 4.170 0.002 0.000 0.244 399 I C 2.603 178.790 176.117 0.116 0.000 1.089 399 I CA 0.881 62.262 61.300 0.136 0.000 1.410 399 I CB -0.243 37.841 38.000 0.140 0.000 1.117 399 I HN 0.086 nan 8.210 nan 0.000 0.429 400 S N 0.547 116.291 115.700 0.073 0.000 2.368 400 S HA -0.213 4.259 4.470 0.002 0.000 0.225 400 S C 1.639 176.255 174.600 0.027 0.000 1.030 400 S CA 1.409 59.644 58.200 0.057 0.000 0.999 400 S CB -0.614 62.617 63.200 0.051 0.000 0.844 400 S HN 0.330 nan 8.310 nan 0.000 0.459 401 D N 1.891 122.291 120.400 -0.001 0.000 2.116 401 D HA -0.080 4.561 4.640 0.002 0.000 0.193 401 D C 2.120 178.375 176.300 -0.075 0.000 0.998 401 D CA 1.929 55.911 54.000 -0.030 0.000 0.836 401 D CB -0.998 39.780 40.800 -0.036 0.000 0.951 401 D HN 0.503 nan 8.370 nan 0.000 0.449 402 T N 1.063 115.522 114.554 -0.159 0.000 2.737 402 T HA -0.050 4.301 4.350 0.002 0.000 0.265 402 T C 2.290 176.891 174.700 -0.165 0.000 1.038 402 T CA 0.480 62.358 62.100 -0.369 0.000 1.144 402 T CB -0.309 68.002 68.868 -0.929 0.000 0.866 402 T HN 0.104 nan 8.240 nan 0.000 0.434 403 L N 0.487 121.748 121.223 0.064 0.000 2.017 403 L HA -0.092 4.249 4.340 0.002 0.000 0.208 403 L C 2.958 179.860 176.870 0.054 0.000 1.073 403 L CA 1.360 56.292 54.840 0.152 0.000 0.745 403 L CB -0.470 41.671 42.059 0.136 0.000 0.894 403 L HN 0.155 nan 8.230 nan 0.000 0.432 404 R N 0.254 120.769 120.500 0.026 0.000 2.083 404 R HA -0.181 4.161 4.340 0.002 0.000 0.237 404 R C 2.088 178.391 176.300 0.005 0.000 1.137 404 R CA 1.843 57.952 56.100 0.015 0.000 0.951 404 R CB -0.179 30.127 30.300 0.010 0.000 0.851 404 R HN 0.423 nan 8.270 nan 0.000 0.434 405 N N 0.382 119.073 118.700 -0.014 0.000 2.166 405 N HA -0.133 4.608 4.740 0.002 0.000 0.186 405 N C 1.687 177.199 175.510 0.003 0.000 1.019 405 N CA 1.023 54.066 53.050 -0.012 0.000 0.856 405 N CB -0.231 38.239 38.487 -0.030 0.000 0.993 405 N HN 0.161 nan 8.380 nan 0.000 0.426 406 R N 0.768 121.273 120.500 0.008 0.000 2.115 406 R HA 0.122 4.463 4.340 0.002 0.000 0.226 406 R C 2.298 178.620 176.300 0.036 0.000 1.100 406 R CA 0.202 56.325 56.100 0.038 0.000 0.980 406 R CB -1.006 29.339 30.300 0.074 0.000 0.875 406 R HN 0.303 nan 8.270 nan 0.000 0.445 407 L N 0.379 121.621 121.223 0.031 0.000 2.093 407 L HA -0.094 4.247 4.340 0.002 0.000 0.208 407 L C 2.410 179.290 176.870 0.016 0.000 1.085 407 L CA 1.225 56.079 54.840 0.023 0.000 0.755 407 L CB -0.520 41.551 42.059 0.020 0.000 0.904 407 L HN 0.134 nan 8.230 nan 0.000 0.435 408 A N 0.205 123.033 122.820 0.014 0.000 1.940 408 A HA -0.273 4.048 4.320 0.002 0.000 0.219 408 A C 1.930 179.521 177.584 0.011 0.000 1.176 408 A CA 2.229 54.273 52.037 0.011 0.000 0.631 408 A CB -0.896 18.110 19.000 0.009 0.000 0.814 408 A HN 0.590 nan 8.150 nan 0.000 0.446 409 N N -0.397 118.312 118.700 0.015 0.000 2.289 409 N HA -0.086 4.655 4.740 0.002 0.000 0.184 409 N C 1.458 176.975 175.510 0.012 0.000 1.016 409 N CA 1.512 54.571 53.050 0.015 0.000 0.872 409 N CB -0.235 38.265 38.487 0.021 0.000 0.973 409 N HN 0.816 nan 8.380 nan 0.000 0.433 410 I N -3.501 117.076 120.570 0.012 0.000 4.154 410 I HA 0.219 4.390 4.170 0.002 0.000 0.334 410 I C 1.086 177.206 176.117 0.005 0.000 1.371 410 I CA 0.019 61.324 61.300 0.009 0.000 1.110 410 I CB 0.467 38.473 38.000 0.010 0.000 1.085 410 I HN -0.098 nan 8.210 nan 0.000 0.398 411 T N -2.964 111.593 114.554 0.005 0.000 3.044 411 T HA 0.475 4.827 4.350 0.002 0.000 0.260 411 T C 1.468 176.170 174.700 0.003 0.000 1.019 411 T CA 0.397 62.499 62.100 0.003 0.000 0.921 411 T CB 0.566 69.436 68.868 0.003 0.000 1.053 411 T HN 0.642 nan 8.240 nan 0.000 0.533 412 G N 0.006 108.808 108.800 0.004 0.000 2.157 412 G HA2 0.289 4.251 3.960 0.002 0.000 0.248 412 G HA3 0.289 4.251 3.960 0.002 0.000 0.248 412 G C 0.495 175.398 174.900 0.004 0.000 0.979 412 G CA -0.327 44.775 45.100 0.004 0.000 0.650 412 G HN 1.709 nan 8.290 nan 0.000 0.529 413 G N -2.281 106.522 108.800 0.005 0.000 2.336 413 G HA2 0.500 4.461 3.960 0.002 0.000 0.300 413 G HA3 0.500 4.461 3.960 0.002 0.000 0.300 413 G C 0.184 175.088 174.900 0.006 0.000 1.375 413 G CA 0.556 45.659 45.100 0.005 0.000 0.885 413 G HN 0.259 nan 8.290 nan 0.000 0.599 414 Q N -0.494 119.310 119.800 0.006 0.000 2.167 414 Q HA -0.129 4.212 4.340 0.002 0.000 0.202 414 Q C 2.437 178.442 176.000 0.007 0.000 0.970 414 Q CA 1.907 57.714 55.803 0.006 0.000 0.855 414 Q CB -0.046 28.695 28.738 0.006 0.000 0.911 414 Q HN 0.737 nan 8.270 nan 0.000 0.438 415 Q N 0.125 119.929 119.800 0.007 0.000 2.046 415 Q HA -0.041 4.301 4.340 0.002 0.000 0.200 415 Q C 0.631 176.636 176.000 0.008 0.000 0.975 415 Q CA 0.896 56.704 55.803 0.008 0.000 0.836 415 Q CB 0.057 28.799 28.738 0.007 0.000 0.896 415 Q HN 0.267 nan 8.270 nan 0.000 0.428 419 K N 0.413 120.822 120.400 0.014 0.000 2.097 419 K HA -0.090 4.232 4.320 0.002 0.000 0.205 419 K C 1.771 178.383 176.600 0.020 0.000 1.050 419 K CA 1.974 58.272 56.287 0.018 0.000 0.938 419 K CB -0.155 32.355 32.500 0.017 0.000 0.718 419 K HN 0.469 nan 8.250 nan 0.000 0.442 420 T N 0.757 115.320 114.554 0.015 0.000 2.746 420 T HA -0.118 4.233 4.350 0.002 0.000 0.267 420 T C 1.837 176.545 174.700 0.012 0.000 1.039 420 T CA 1.323 63.432 62.100 0.015 0.000 1.142 420 T CB -0.256 68.618 68.868 0.011 0.000 0.866 420 T HN 0.392 nan 8.240 nan 0.000 0.444 421 A N 1.366 124.189 122.820 0.006 0.000 1.902 421 A HA -0.078 4.244 4.320 0.002 0.000 0.217 421 A C 2.314 179.898 177.584 -0.001 0.000 1.181 421 A CA 1.902 53.937 52.037 -0.004 0.000 0.623 421 A CB -0.708 18.289 19.000 -0.005 0.000 0.818 421 A HN 0.536 nan 8.150 nan 0.000 0.443 422 M N -0.868 118.740 119.600 0.013 0.000 2.099 422 M HA -0.160 4.321 4.480 0.002 0.000 0.262 422 M C 2.059 178.386 176.300 0.044 0.000 1.067 422 M CA 2.064 57.379 55.300 0.024 0.000 1.124 422 M CB -0.332 32.286 32.600 0.031 0.000 1.353 422 M HN 0.438 nan 8.290 nan 0.000 0.410 423 c N 0.334 118.963 118.600 0.049 0.000 2.432 423 c HA -0.014 4.558 4.570 0.002 0.000 0.282 423 c C 2.568 176.719 174.090 0.101 0.000 1.388 423 c CA 1.167 57.540 56.329 0.074 0.000 1.777 423 c CB -1.100 41.445 42.510 0.058 0.000 1.882 423 c HN 0.613 nan 8.230 nan 0.000 0.520 424 S N 0.657 116.391 115.700 0.057 0.000 2.558 424 S HA 0.033 4.505 4.470 0.002 0.000 0.217 424 S C 1.105 175.670 174.600 -0.058 0.000 0.975 424 S CA 0.560 58.784 58.200 0.040 0.000 0.912 424 S CB -0.156 63.042 63.200 -0.003 0.000 0.776 424 S HN 0.683 nan 8.310 nan 0.000 0.526 425 N N 0.325 118.985 118.700 -0.066 0.000 2.116 425 N HA 0.237 4.978 4.740 0.002 0.000 0.230 425 N C -0.961 174.492 175.510 -0.096 0.000 1.326 425 N CA -0.006 52.890 53.050 -0.257 0.000 0.867 425 N CB 1.131 39.510 38.487 -0.180 0.000 1.174 425 N HN 0.237 nan 8.380 nan 0.000 0.506 426 L N 1.366 122.676 121.223 0.145 0.000 2.362 426 L HA 0.453 4.794 4.340 0.002 0.000 0.271 426 L C -0.996 176.028 176.870 0.256 0.000 1.002 426 L CA -0.280 54.658 54.840 0.164 0.000 0.818 426 L CB 1.942 44.055 42.059 0.090 0.000 1.298 426 L HN -0.112 nan 8.230 nan 0.000 0.420 427 Q N 4.261 124.143 119.800 0.137 0.000 2.325 427 Q HA 0.610 4.952 4.340 0.002 0.000 0.270 427 Q C -1.719 174.339 176.000 0.096 0.000 1.020 427 Q CA -0.643 55.195 55.803 0.059 0.000 0.785 427 Q CB 2.514 31.063 28.738 -0.315 0.000 1.259 427 Q HN 0.564 nan 8.270 nan 0.000 0.452 428 L N 2.507 123.843 121.223 0.189 0.000 2.406 428 L HA 0.909 5.250 4.340 0.002 0.000 0.272 428 L C -1.702 175.301 176.870 0.221 0.000 0.980 428 L CA -0.147 54.798 54.840 0.174 0.000 0.831 428 L CB 1.687 43.818 42.059 0.120 0.000 1.253 428 L HN 0.714 nan 8.230 nan 0.000 0.406 429 A N 2.094 125.058 122.820 0.240 0.000 2.581 429 A HA 0.839 5.161 4.320 0.002 0.000 0.290 429 A C -0.724 176.977 177.584 0.194 0.000 1.119 429 A CA -0.036 52.126 52.037 0.207 0.000 0.670 429 A CB 1.335 20.480 19.000 0.242 0.000 1.280 429 A HN 0.761 nan 8.150 nan 0.000 0.425 430 T N -1.798 112.846 114.554 0.151 0.000 2.945 430 T HA 0.654 5.005 4.350 0.002 0.000 0.286 430 T C -0.349 174.470 174.700 0.198 0.000 1.025 430 T CA -0.434 61.775 62.100 0.182 0.000 1.039 430 T CB 1.009 69.965 68.868 0.146 0.000 1.068 430 T HN 1.182 nan 8.240 nan 0.000 0.497 431 F N 1.812 121.811 119.950 0.081 0.000 2.412 431 F HA 0.600 5.128 4.527 0.002 0.000 0.348 431 F C 0.342 176.055 175.800 -0.145 0.000 1.102 431 F CA -0.795 57.224 58.000 0.031 0.000 1.196 431 F CB 0.524 39.578 39.000 0.090 0.000 1.144 431 F HN 0.602 nan 8.300 nan 0.000 0.541 432 R N 2.573 122.456 120.500 -1.028 0.000 2.771 432 R HA 0.389 4.731 4.340 0.002 0.000 0.274 432 R C -0.096 175.172 176.300 -1.720 0.000 0.987 432 R CA -0.263 54.803 56.100 -1.725 0.000 0.908 432 R CB 1.884 31.685 30.300 -0.831 0.000 1.213 432 R HN 0.650 nan 8.270 nan 0.000 0.468 433 S N -1.412 113.150 115.700 -1.897 0.000 2.559 433 S HA 0.126 4.598 4.470 0.002 0.000 0.226 433 S C 0.329 174.435 174.600 -0.823 0.000 1.000 433 S CA -0.101 57.575 58.200 -0.873 0.000 0.948 433 S CB 0.283 62.975 63.200 -0.847 0.000 0.870 433 S HN 0.590 nan 8.310 nan 0.000 0.497 434 S N 0.108 115.255 115.700 -0.922 0.000 2.705 434 S HA 0.639 5.111 4.470 0.002 0.000 0.280 434 S C -2.890 171.413 174.600 -0.496 0.000 1.174 434 S CA -1.137 56.499 58.200 -0.940 0.000 0.823 434 S CB 0.823 63.768 63.200 -0.425 0.000 1.162 434 S HN -0.086 nan 8.310 nan 0.000 0.487 435 P HA 0.000 nan 4.420 nan 0.000 0.221 435 P C 0.050 177.335 177.300 -0.025 0.000 1.145 435 P CA 0.935 64.035 63.100 -0.000 0.000 0.795 435 P CB -0.149 31.568 31.700 0.029 0.000 0.775 436 N N -0.336 118.341 118.700 -0.039 0.000 2.530 436 N HA 0.067 4.808 4.740 0.002 0.000 0.273 436 N C 1.566 177.092 175.510 0.026 0.000 1.173 436 N CA 0.360 53.401 53.050 -0.015 0.000 0.967 436 N CB 0.701 39.170 38.487 -0.030 0.000 1.109 436 N HN -0.114 nan 8.380 nan 0.000 0.453 437 G N 2.494 111.295 108.800 0.001 0.000 2.448 437 G HA2 -0.124 3.837 3.960 0.002 0.000 0.219 437 G HA3 -0.124 3.837 3.960 0.002 0.000 0.219 437 G C 0.336 175.233 174.900 -0.006 0.000 1.127 437 G CA 0.999 46.111 45.100 0.021 0.000 0.766 437 G HN 0.567 nan 8.290 nan 0.000 0.552 438 K N -1.996 118.290 120.400 -0.190 0.000 2.439 438 K HA 0.352 4.673 4.320 0.002 0.000 0.260 438 K C -1.130 175.045 176.600 -0.708 0.000 1.032 438 K CA -1.196 54.777 56.287 -0.524 0.000 0.882 438 K CB 1.379 33.736 32.500 -0.238 0.000 1.420 438 K HN 0.138 nan 8.250 nan 0.000 0.455 439 W N 0.220 121.074 121.300 -0.744 0.000 2.123 439 W HA 0.038 4.700 4.660 0.002 0.000 0.351 439 W C 1.489 177.892 176.519 -0.193 0.000 1.292 439 W CA 0.097 57.191 57.345 -0.418 0.000 1.263 439 W CB 0.307 29.615 29.460 -0.254 0.000 1.165 439 W HN 0.810 nan 8.180 nan 0.000 0.590 440 A N 1.237 124.180 122.820 0.204 0.000 1.978 440 A HA -0.267 4.054 4.320 0.002 0.000 0.220 440 A C 1.626 179.265 177.584 0.091 0.000 1.170 440 A CA 1.986 54.086 52.037 0.104 0.000 0.636 440 A CB -0.847 18.209 19.000 0.094 0.000 0.810 440 A HN 0.731 nan 8.150 nan 0.000 0.448 441 D N -2.026 118.453 120.400 0.131 0.000 2.363 441 D HA 0.237 4.879 4.640 0.002 0.000 0.226 441 D C 1.195 177.586 176.300 0.152 0.000 1.020 441 D CA 1.090 55.166 54.000 0.128 0.000 0.892 441 D CB -0.604 40.274 40.800 0.130 0.000 0.900 441 D HN 0.801 nan 8.370 nan 0.000 0.531 442 G N -0.603 108.253 108.800 0.093 0.000 2.217 442 G HA2 -0.254 3.708 3.960 0.002 0.000 0.246 442 G HA3 -0.254 3.708 3.960 0.002 0.000 0.246 442 G C 0.127 174.973 174.900 -0.090 0.000 0.990 442 G CA 0.042 45.135 45.100 -0.012 0.000 0.627 442 G HN 0.571 nan 8.290 nan 0.000 0.522 443 H N 1.974 120.978 119.070 -0.110 0.000 2.582 443 H HA 0.299 4.857 4.556 0.003 0.000 0.345 443 H C -2.116 173.163 175.328 -0.082 0.000 1.104 443 H CA -0.998 54.934 56.048 -0.194 0.000 1.390 443 H CB 1.275 30.675 29.762 -0.603 0.000 1.461 443 H HN 0.168 nan 8.280 nan 0.000 0.551 444 P HA -0.038 nan 4.420 nan 0.000 0.269 444 P C -0.570 176.784 177.300 0.089 0.000 1.215 444 P CA 0.175 63.265 63.100 -0.016 0.000 0.780 444 P CB 0.278 32.007 31.700 0.048 0.000 0.898 445 Y N 0.237 120.548 120.300 0.018 0.000 2.526 445 Y HA 0.297 4.848 4.550 0.002 0.000 0.330 445 Y C 1.207 177.245 175.900 0.231 0.000 1.156 445 Y CA -0.137 58.006 58.100 0.071 0.000 1.419 445 Y CB 0.046 38.403 38.460 -0.173 0.000 1.250 445 Y HN 0.320 nan 8.280 nan 0.000 0.540 446 A N 4.371 127.419 122.820 0.380 0.000 2.292 446 A HA 0.511 4.832 4.320 0.002 0.000 0.319 446 A C -0.594 177.033 177.584 0.072 0.000 1.206 446 A CA -0.695 51.414 52.037 0.120 0.000 0.835 446 A CB 0.990 19.804 19.000 -0.310 0.000 1.164 446 A HN 0.787 nan 8.150 nan 0.000 0.505 447 Q N 0.861 120.694 119.800 0.055 0.000 2.365 447 Q HA 0.442 4.783 4.340 0.002 0.000 0.269 447 Q C -0.679 175.349 176.000 0.047 0.000 1.061 447 Q CA -0.549 55.161 55.803 -0.154 0.000 0.816 447 Q CB 1.195 29.775 28.738 -0.262 0.000 1.325 447 Q HN 0.949 nan 8.270 nan 0.000 0.446 448 H N 2.330 121.267 119.070 -0.222 0.000 3.297 448 H HA 0.154 4.711 4.556 0.002 0.000 0.254 448 H C -0.743 174.584 175.328 -0.000 0.000 1.192 448 H CA -0.206 55.861 56.048 0.031 0.000 1.058 448 H CB 0.505 30.352 29.762 0.142 0.000 1.777 448 H HN 0.815 nan 8.280 nan 0.000 0.696 449 H N 1.287 120.404 119.070 0.078 0.000 2.929 449 H HA 0.028 4.585 4.556 0.002 0.000 0.358 449 H C -0.035 175.303 175.328 0.017 0.000 1.111 449 H CA 0.581 56.654 56.048 0.041 0.000 1.409 449 H CB 0.748 30.533 29.762 0.039 0.000 1.373 449 H HN 0.056 nan 8.280 nan 0.000 0.610 450 K N 2.205 122.713 120.400 0.181 0.000 2.606 450 K HA 0.293 4.614 4.320 0.002 0.000 0.196 450 K C -1.492 175.282 176.600 0.290 0.000 1.048 450 K CA -0.319 56.077 56.287 0.180 0.000 1.017 450 K CB 0.723 33.324 32.500 0.169 0.000 1.413 450 K HN 0.243 nan 8.250 nan 0.000 0.568 451 L N 1.095 122.455 121.223 0.228 0.000 2.385 451 L HA 0.646 4.988 4.340 0.002 0.000 0.273 451 L C -1.466 175.503 176.870 0.165 0.000 0.990 451 L CA -0.821 54.146 54.840 0.211 0.000 0.821 451 L CB 1.937 44.050 42.059 0.090 0.000 1.279 451 L HN 0.163 nan 8.230 nan 0.000 0.412 452 V N 3.552 123.591 119.914 0.209 0.000 2.623 452 V HA 0.695 4.817 4.120 0.002 0.000 0.304 452 V C -0.555 175.632 176.094 0.156 0.000 1.054 452 V CA -0.447 61.927 62.300 0.124 0.000 0.882 452 V CB 1.827 33.692 31.823 0.069 0.000 1.002 452 V HN 0.821 nan 8.190 nan 0.000 0.424 453 S N 3.282 119.037 115.700 0.091 0.000 2.526 453 S HA 0.873 5.344 4.470 0.002 0.000 0.293 453 S C -0.907 173.687 174.600 -0.010 0.000 1.092 453 S CA -0.480 57.778 58.200 0.097 0.000 0.980 453 S CB 1.760 65.004 63.200 0.074 0.000 1.048 453 S HN 1.250 nan 8.310 nan 0.000 0.483 454 V N 1.288 121.152 119.914 -0.083 0.000 2.735 454 V HA 0.670 4.791 4.120 0.002 0.000 0.310 454 V C -0.481 175.404 176.094 -0.349 0.000 1.061 454 V CA -0.652 61.518 62.300 -0.217 0.000 0.913 454 V CB 1.492 33.216 31.823 -0.164 0.000 1.005 454 V HN 0.871 nan 8.190 nan 0.000 0.428 455 D N 1.898 121.914 120.400 -0.639 0.000 3.012 455 D HA -0.201 4.441 4.640 0.002 0.000 0.222 455 D C 0.816 176.997 176.300 -0.199 0.000 1.167 455 D CA 1.454 55.129 54.000 -0.541 0.000 0.854 455 D CB -1.579 39.128 40.800 -0.155 0.000 1.107 455 D HN 1.309 nan 8.370 nan 0.000 0.421 456 S N -1.851 113.794 115.700 -0.090 0.000 3.486 456 S HA -0.269 4.202 4.470 0.002 0.000 0.371 456 S C 1.133 175.755 174.600 0.035 0.000 1.001 456 S CA 1.274 59.522 58.200 0.079 0.000 1.164 456 S CB -1.028 62.273 63.200 0.169 0.000 0.911 456 S HN 0.686 nan 8.310 nan 0.000 0.472 457 S N -1.148 114.528 115.700 -0.039 0.000 3.624 457 S HA 0.319 4.790 4.470 0.002 0.000 0.244 457 S C 0.234 174.779 174.600 -0.090 0.000 1.115 457 S CA 0.765 58.918 58.200 -0.079 0.000 0.820 457 S CB 1.000 64.079 63.200 -0.202 0.000 0.964 457 S HN 0.441 nan 8.310 nan 0.000 0.508 458 T N 2.830 117.254 114.554 -0.216 0.000 2.881 458 T HA 0.683 5.034 4.350 0.002 0.000 0.290 458 T C -1.406 173.266 174.700 -0.047 0.000 1.000 458 T CA -0.465 61.493 62.100 -0.237 0.000 0.978 458 T CB 1.264 69.890 68.868 -0.403 0.000 0.997 458 T HN 0.431 nan 8.240 nan 0.000 0.443 459 F N 0.600 120.511 119.950 -0.065 0.000 2.599 459 F HA 0.772 5.300 4.527 0.002 0.000 0.311 459 F C -1.400 174.437 175.800 0.063 0.000 1.076 459 F CA -1.769 56.234 58.000 0.005 0.000 0.937 459 F CB 1.190 40.208 39.000 0.031 0.000 1.282 459 F HN 0.544 nan 8.300 nan 0.000 0.460 460 Y N 3.409 123.795 120.300 0.144 0.000 2.341 460 Y HA 0.778 5.329 4.550 0.003 0.000 0.337 460 Y C -1.263 174.753 175.900 0.193 0.000 1.014 460 Y CA -1.167 56.982 58.100 0.082 0.000 1.111 460 Y CB 1.135 39.597 38.460 0.004 0.000 1.194 460 Y HN 0.663 nan 8.280 nan 0.000 0.462 461 I N 6.387 126.707 120.570 -0.417 0.000 2.499 461 I HA 0.709 4.881 4.170 0.002 0.000 0.288 461 I C 0.040 175.713 176.117 -0.741 0.000 1.048 461 I CA -0.468 60.645 61.300 -0.312 0.000 1.062 461 I CB 1.863 39.922 38.000 0.098 0.000 1.238 461 I HN 0.854 nan 8.210 nan 0.000 0.426 462 G N 2.611 111.104 108.800 -0.511 0.000 2.435 462 G HA2 0.211 4.172 3.960 0.002 0.000 0.296 462 G HA3 0.211 4.172 3.960 0.002 0.000 0.296 462 G C -0.059 174.853 174.900 0.019 0.000 1.240 462 G CA 0.305 45.217 45.100 -0.313 0.000 0.872 462 G HN 0.501 nan 8.290 nan 0.000 0.480 463 S N -1.238 114.513 115.700 0.085 0.000 2.524 463 S HA 0.249 4.721 4.470 0.002 0.000 0.215 463 S C 0.740 175.447 174.600 0.179 0.000 0.986 463 S CA 0.522 58.778 58.200 0.094 0.000 0.911 463 S CB 0.254 63.475 63.200 0.035 0.000 0.805 463 S HN 0.447 nan 8.310 nan 0.000 0.501 464 K N 4.026 124.540 120.400 0.190 0.000 2.310 464 K HA 0.267 4.589 4.320 0.002 0.000 0.290 464 K C -0.541 176.000 176.600 -0.099 0.000 1.077 464 K CA -0.348 55.958 56.287 0.032 0.000 0.922 464 K CB -0.269 32.201 32.500 -0.050 0.000 1.057 464 K HN 0.218 nan 8.250 nan 0.000 0.479 465 N N 4.353 122.904 118.700 -0.248 0.000 2.453 465 N HA 0.007 4.748 4.740 0.002 0.000 0.253 465 N C 0.727 176.008 175.510 -0.382 0.000 1.252 465 N CA 0.022 52.803 53.050 -0.449 0.000 0.917 465 N CB 0.720 38.521 38.487 -1.143 0.000 1.117 465 N HN 0.539 nan 8.380 nan 0.000 0.442 466 L N 0.941 122.016 121.223 -0.247 0.000 2.418 466 L HA -0.020 4.322 4.340 0.002 0.000 0.218 466 L C 0.451 177.311 176.870 -0.016 0.000 1.125 466 L CA 0.227 54.994 54.840 -0.120 0.000 0.835 466 L CB -0.324 41.700 42.059 -0.058 0.000 0.953 466 L HN 0.568 nan 8.230 nan 0.000 0.454 467 Y N -0.928 119.380 120.300 0.012 0.000 2.326 467 Y HA 0.414 4.966 4.550 0.003 0.000 0.333 467 Y C -2.363 173.518 175.900 -0.032 0.000 1.240 467 Y CA -4.264 53.849 58.100 0.021 0.000 1.365 467 Y CB -1.239 37.226 38.460 0.009 0.000 1.289 467 Y HN -0.177 nan 8.280 nan 0.000 0.548 468 P HA 0.085 nan 4.420 nan 0.000 0.261 468 P C -1.012 176.190 177.300 -0.163 0.000 1.183 468 P CA 0.668 63.759 63.100 -0.015 0.000 0.761 468 P CB 0.506 32.173 31.700 -0.054 0.000 0.785 469 S N 1.716 117.255 115.700 -0.267 0.000 2.542 469 S HA 0.453 4.924 4.470 0.002 0.000 0.276 469 S C -1.322 173.237 174.600 -0.069 0.000 1.148 469 S CA -0.803 57.189 58.200 -0.346 0.000 0.886 469 S CB 0.836 63.864 63.200 -0.288 0.000 1.109 469 S HN 0.316 nan 8.310 nan 0.000 0.458 470 W N 2.279 123.541 121.300 -0.064 0.000 2.145 470 W HA 0.464 5.124 4.660 0.001 0.000 0.370 470 W C -0.588 175.909 176.519 -0.036 0.000 0.850 470 W CA -1.056 56.309 57.345 0.033 0.000 2.615 470 W CB -0.661 28.785 29.460 -0.024 0.000 1.376 470 W HN 0.478 nan 8.180 nan 0.000 0.654 471 L N 0.591 121.851 121.223 0.062 0.000 2.400 471 L HA 0.438 4.780 4.340 0.002 0.000 0.264 471 L C 0.480 177.389 176.870 0.066 0.000 1.061 471 L CA -1.222 53.598 54.840 -0.034 0.000 0.799 471 L CB 0.472 42.463 42.059 -0.113 0.000 1.240 471 L HN -0.311 nan 8.230 nan 0.000 0.461 472 Q N 1.212 121.063 119.800 0.085 0.000 2.296 472 Q HA 0.264 4.605 4.340 0.002 0.000 0.263 472 Q C -1.177 174.976 176.000 0.254 0.000 1.026 472 Q CA 0.369 56.271 55.803 0.165 0.000 0.912 472 Q CB 0.603 29.418 28.738 0.128 0.000 1.198 472 Q HN 0.289 nan 8.270 nan 0.000 0.407 473 D N 0.959 121.505 120.400 0.243 0.000 2.566 473 D HA 0.611 5.252 4.640 0.002 0.000 0.254 473 D C -1.343 174.999 176.300 0.070 0.000 1.090 473 D CA -0.424 53.693 54.000 0.195 0.000 1.034 473 D CB 1.849 42.744 40.800 0.159 0.000 1.434 473 D HN 0.315 nan 8.370 nan 0.000 0.509 474 F N -0.502 119.337 119.950 -0.185 0.000 2.688 474 F HA 0.541 5.069 4.527 0.002 0.000 0.308 474 F C -0.753 174.895 175.800 -0.253 0.000 1.117 474 F CA -0.068 57.685 58.000 -0.413 0.000 0.976 474 F CB 1.866 40.428 39.000 -0.731 0.000 1.291 474 F HN 0.422 nan 8.300 nan 0.000 0.439 475 G N 2.215 110.329 108.800 -1.143 0.000 2.550 475 G HA2 0.469 4.430 3.960 0.002 0.000 0.293 475 G HA3 0.469 4.430 3.960 0.002 0.000 0.293 475 G C -2.578 171.613 174.900 -1.181 0.000 1.402 475 G CA -0.712 43.792 45.100 -0.992 0.000 0.784 475 G HN 0.602 nan 8.290 nan 0.000 0.482 476 Y N -0.604 119.310 120.300 -0.643 0.000 2.393 476 Y HA 0.641 5.192 4.550 0.003 0.000 0.341 476 Y C 0.353 176.049 175.900 -0.340 0.000 0.988 476 Y CA -0.790 57.064 58.100 -0.410 0.000 1.078 476 Y CB 2.441 40.738 38.460 -0.272 0.000 1.203 476 Y HN 0.257 nan 8.280 nan 0.000 0.453 477 I N 4.158 124.713 120.570 -0.025 0.000 2.330 477 I HA 0.366 4.538 4.170 0.002 0.000 0.289 477 I C -1.025 174.951 176.117 -0.235 0.000 1.001 477 I CA -0.796 60.449 61.300 -0.091 0.000 1.193 477 I CB 1.065 39.063 38.000 -0.004 0.000 1.345 477 I HN 0.242 nan 8.210 nan 0.000 0.461 478 V N 5.784 125.383 119.914 -0.526 0.000 2.448 478 V HA 0.285 4.406 4.120 0.002 0.000 0.295 478 V C -0.093 175.639 176.094 -0.604 0.000 1.025 478 V CA -0.622 61.295 62.300 -0.638 0.000 0.859 478 V CB 1.805 33.045 31.823 -0.971 0.000 0.988 478 V HN 0.716 nan 8.190 nan 0.000 0.431 479 E N 3.180 123.185 120.200 -0.325 0.000 2.063 479 E HA 0.541 4.892 4.350 0.002 0.000 0.265 479 E C -0.682 175.833 176.600 -0.142 0.000 0.919 479 E CA -0.098 56.181 56.400 -0.201 0.000 0.756 479 E CB 0.987 30.636 29.700 -0.087 0.000 1.120 479 E HN 0.635 nan 8.360 nan 0.000 0.414 480 S N 5.135 120.776 115.700 -0.099 0.000 2.446 480 S HA 0.287 4.758 4.470 0.002 0.000 0.230 480 S C -2.317 172.315 174.600 0.053 0.000 1.051 480 S CA -1.187 56.993 58.200 -0.032 0.000 1.113 480 S CB 0.919 64.078 63.200 -0.070 0.000 1.184 480 S HN 0.367 nan 8.310 nan 0.000 0.435 481 P HA -0.163 nan 4.420 nan 0.000 0.216 481 P C 1.398 178.747 177.300 0.081 0.000 1.150 481 P CA 0.999 64.138 63.100 0.065 0.000 0.843 481 P CB 0.205 31.933 31.700 0.048 0.000 0.787 482 E N -0.103 120.137 120.200 0.067 0.000 2.049 482 E HA -0.251 4.100 4.350 0.002 0.000 0.198 482 E C 1.922 178.600 176.600 0.130 0.000 1.007 482 E CA 1.609 58.056 56.400 0.078 0.000 0.809 482 E CB -0.609 29.123 29.700 0.054 0.000 0.749 482 E HN 0.097 nan 8.360 nan 0.000 0.450 483 A N 0.982 123.887 122.820 0.142 0.000 1.933 483 A HA -0.058 4.263 4.320 0.002 0.000 0.218 483 A C 2.348 180.106 177.584 0.290 0.000 1.175 483 A CA 1.789 53.974 52.037 0.247 0.000 0.628 483 A CB -0.637 18.382 19.000 0.032 0.000 0.814 483 A HN 0.439 nan 8.150 nan 0.000 0.444 484 A N -0.262 122.710 122.820 0.254 0.000 1.969 484 A HA -0.095 4.227 4.320 0.002 0.000 0.218 484 A C 2.073 179.690 177.584 0.056 0.000 1.169 484 A CA 1.673 53.790 52.037 0.134 0.000 0.635 484 A CB -0.336 18.796 19.000 0.220 0.000 0.810 484 A HN 0.532 nan 8.150 nan 0.000 0.445 485 K N -0.457 119.993 120.400 0.083 0.000 2.097 485 K HA -0.143 4.179 4.320 0.002 0.000 0.205 485 K C 2.278 178.900 176.600 0.035 0.000 1.050 485 K CA 1.576 57.894 56.287 0.051 0.000 0.938 485 K CB -0.161 32.372 32.500 0.055 0.000 0.718 485 K HN 0.602 nan 8.250 nan 0.000 0.442 486 Q N 0.472 120.322 119.800 0.084 0.000 2.079 486 Q HA -0.145 4.196 4.340 0.002 0.000 0.200 486 Q C 2.127 178.099 176.000 -0.046 0.000 0.974 486 Q CA 1.021 56.859 55.803 0.059 0.000 0.840 486 Q CB -0.125 28.732 28.738 0.197 0.000 0.898 486 Q HN 0.177 nan 8.270 nan 0.000 0.430 487 L N 1.263 122.457 121.223 -0.049 0.000 2.079 487 L HA -0.206 4.135 4.340 0.002 0.000 0.210 487 L C 1.395 178.176 176.870 -0.148 0.000 1.081 487 L CA 1.889 56.620 54.840 -0.183 0.000 0.752 487 L CB -0.405 41.463 42.059 -0.319 0.000 0.896 487 L HN 0.098 nan 8.230 nan 0.000 0.433 488 D N 0.046 120.388 120.400 -0.096 0.000 2.084 488 D HA -0.150 4.491 4.640 0.002 0.000 0.194 488 D C 2.190 178.421 176.300 -0.115 0.000 0.990 488 D CA 1.707 55.654 54.000 -0.087 0.000 0.826 488 D CB -0.274 40.499 40.800 -0.046 0.000 0.971 488 D HN 0.505 nan 8.370 nan 0.000 0.453 489 A N 0.866 123.627 122.820 -0.098 0.000 1.930 489 A HA -0.137 4.184 4.320 0.002 0.000 0.217 489 A C 1.969 179.456 177.584 -0.161 0.000 1.175 489 A CA 1.332 53.302 52.037 -0.112 0.000 0.627 489 A CB -0.091 18.866 19.000 -0.070 0.000 0.815 489 A HN 0.005 nan 8.150 nan 0.000 0.443 490 K N -1.474 118.831 120.400 -0.160 0.000 2.323 490 K HA 0.334 4.656 4.320 0.002 0.000 0.197 490 K C 1.429 177.916 176.600 -0.188 0.000 1.043 490 K CA 0.517 56.708 56.287 -0.159 0.000 0.997 490 K CB 0.169 32.586 32.500 -0.138 0.000 0.807 490 K HN 0.541 nan 8.250 nan 0.000 0.497 491 L N -1.152 119.947 121.223 -0.206 0.000 2.678 491 L HA 0.204 4.546 4.340 0.002 0.000 0.187 491 L C 1.653 178.392 176.870 -0.220 0.000 1.073 491 L CA 0.178 54.927 54.840 -0.152 0.000 0.883 491 L CB 0.026 42.051 42.059 -0.055 0.000 1.501 491 L HN -0.120 nan 8.230 nan 0.000 0.488 492 L N 0.443 121.571 121.223 -0.159 0.000 2.109 492 L HA -0.130 4.211 4.340 0.002 0.000 0.207 492 L C 1.905 178.717 176.870 -0.097 0.000 1.086 492 L CA 1.066 55.847 54.840 -0.098 0.000 0.760 492 L CB -0.491 41.521 42.059 -0.077 0.000 0.910 492 L HN 0.348 nan 8.230 nan 0.000 0.437 493 D N -0.105 120.201 120.400 -0.156 0.000 2.084 493 D HA -0.113 4.529 4.640 0.002 0.000 0.196 493 D C -0.438 175.712 176.300 -0.250 0.000 0.985 493 D CA 1.253 55.166 54.000 -0.144 0.000 0.826 493 D CB -1.561 39.150 40.800 -0.147 0.000 0.978 493 D HN 0.217 nan 8.370 nan 0.000 0.456 494 P HA -0.143 nan 4.420 nan 0.000 0.216 494 P C 1.507 178.485 177.300 -0.537 0.000 1.150 494 P CA 1.361 64.045 63.100 -0.694 0.000 0.837 494 P CB -0.064 30.789 31.700 -1.413 0.000 0.786 495 Q N -1.296 118.243 119.800 -0.435 0.000 2.061 495 Q HA -0.208 4.133 4.340 0.002 0.000 0.204 495 Q C 2.074 178.172 176.000 0.163 0.000 0.984 495 Q CA 1.617 57.503 55.803 0.138 0.000 0.846 495 Q CB -0.753 28.181 28.738 0.326 0.000 0.902 495 Q HN 0.319 nan 8.270 nan 0.000 0.421 496 W N 1.625 122.865 121.300 -0.101 0.000 2.436 496 W HA -0.152 4.508 4.660 0.001 0.000 0.284 496 W C 1.974 178.391 176.519 -0.170 0.000 1.225 496 W CA 1.381 58.667 57.345 -0.098 0.000 1.271 496 W CB 0.019 29.415 29.460 -0.107 0.000 1.114 496 W HN 0.233 nan 8.180 nan 0.000 0.559 497 K N 0.065 120.279 120.400 -0.310 0.000 2.020 497 K HA -0.284 4.038 4.320 0.002 0.000 0.212 497 K C 1.755 177.972 176.600 -0.638 0.000 1.050 497 K CA 2.388 58.344 56.287 -0.552 0.000 0.929 497 K CB -0.898 31.156 32.500 -0.742 0.000 0.714 497 K HN 0.206 nan 8.250 nan 0.000 0.443 498 Y N -0.312 119.845 120.300 -0.238 0.000 2.397 498 Y HA 0.061 4.612 4.550 0.002 0.000 0.292 498 Y C 2.484 178.181 175.900 -0.338 0.000 1.115 498 Y CA 0.517 58.463 58.100 -0.257 0.000 1.208 498 Y CB 0.347 38.676 38.460 -0.218 0.000 1.046 498 Y HN 0.053 nan 8.280 nan 0.000 0.552 499 S N 0.199 115.760 115.700 -0.232 0.000 2.461 499 S HA -0.168 4.304 4.470 0.002 0.000 0.228 499 S C 1.906 176.207 174.600 -0.498 0.000 1.005 499 S CA 0.914 58.964 58.200 -0.250 0.000 0.942 499 S CB -0.301 62.906 63.200 0.011 0.000 0.776 499 S HN 0.587 nan 8.310 nan 0.000 0.514 500 Q N 1.214 120.434 119.800 -0.966 0.000 2.291 500 Q HA -0.077 4.265 4.340 0.002 0.000 0.206 500 Q C 1.142 176.814 176.000 -0.547 0.000 0.976 500 Q CA 1.008 56.038 55.803 -1.289 0.000 0.875 500 Q CB -0.293 27.499 28.738 -1.577 0.000 0.927 500 Q HN 0.272 nan 8.270 nan 0.000 0.450 501 E N 1.280 121.258 120.200 -0.371 0.000 2.268 501 E HA -0.105 4.246 4.350 0.002 0.000 0.195 501 E C 1.831 178.350 176.600 -0.136 0.000 0.995 501 E CA 1.701 57.979 56.400 -0.204 0.000 0.836 501 E CB -0.027 29.584 29.700 -0.149 0.000 0.763 501 E HN 0.683 nan 8.360 nan 0.000 0.491 502 T N -2.037 112.438 114.554 -0.131 0.000 3.107 502 T HA 0.375 4.727 4.350 0.002 0.000 0.249 502 T C 0.837 175.525 174.700 -0.019 0.000 1.096 502 T CA 0.179 62.247 62.100 -0.054 0.000 1.012 502 T CB 0.090 68.944 68.868 -0.023 0.000 0.977 502 T HN 0.056 nan 8.240 nan 0.000 0.527 503 A N 2.087 124.884 122.820 -0.039 0.000 2.520 503 A HA 0.444 4.766 4.320 0.002 0.000 0.245 503 A C 1.675 179.289 177.584 0.050 0.000 1.072 503 A CA 0.167 52.235 52.037 0.050 0.000 0.761 503 A CB 0.131 19.191 19.000 0.100 0.000 1.004 503 A HN 0.546 nan 8.150 nan 0.000 0.499 504 T N -0.213 114.385 114.554 0.073 0.000 3.035 504 T HA 0.230 4.582 4.350 0.002 0.000 0.259 504 T C 0.375 175.117 174.700 0.070 0.000 1.078 504 T CA 0.872 63.008 62.100 0.060 0.000 1.132 504 T CB -0.192 68.711 68.868 0.058 0.000 0.900 504 T HN 0.451 nan 8.240 nan 0.000 0.480 505 V N 1.706 121.679 119.914 0.098 0.000 2.686 505 V HA 0.638 4.760 4.120 0.002 0.000 0.306 505 V C -1.649 174.526 176.094 0.135 0.000 1.065 505 V CA -0.965 61.396 62.300 0.102 0.000 0.894 505 V CB 1.942 33.825 31.823 0.100 0.000 1.004 505 V HN 0.330 nan 8.190 nan 0.000 0.424 506 D N 2.427 122.891 120.400 0.108 0.000 2.319 506 D HA 0.196 4.837 4.640 0.002 0.000 0.237 506 D C 0.494 176.795 176.300 0.002 0.000 1.353 506 D CA -0.527 53.518 54.000 0.075 0.000 0.992 506 D CB 1.046 41.918 40.800 0.120 0.000 1.368 506 D HN 0.528 nan 8.370 nan 0.000 0.564 507 Y N 2.718 123.049 120.300 0.051 0.000 2.241 507 Y HA -0.106 4.445 4.550 0.001 0.000 0.286 507 Y C 1.730 177.648 175.900 0.029 0.000 1.166 507 Y CA 1.696 59.812 58.100 0.027 0.000 1.203 507 Y CB -0.703 37.758 38.460 0.002 0.000 0.977 507 Y HN 0.260 nan 8.280 nan 0.000 0.529 508 A N 0.855 123.293 122.820 -0.637 0.000 2.066 508 A HA 0.031 4.353 4.320 0.002 0.000 0.218 508 A C 2.045 179.563 177.584 -0.109 0.000 1.157 508 A CA 1.087 52.908 52.037 -0.361 0.000 0.670 508 A CB -0.369 18.352 19.000 -0.464 0.000 0.804 508 A HN 0.575 nan 8.150 nan 0.000 0.453 509 R N -1.875 118.580 120.500 -0.075 0.000 2.508 509 R HA 0.285 4.627 4.340 0.002 0.000 0.300 509 R C 0.910 177.210 176.300 -0.000 0.000 0.970 509 R CA 0.402 56.487 56.100 -0.025 0.000 1.102 509 R CB 0.397 30.682 30.300 -0.025 0.000 1.246 509 R HN 0.544 nan 8.270 nan 0.000 0.539 510 G N 1.981 110.792 108.800 0.019 0.000 2.179 510 G HA2 -0.280 3.682 3.960 0.002 0.000 0.257 510 G HA3 -0.280 3.682 3.960 0.002 0.000 0.257 510 G C 0.125 175.046 174.900 0.034 0.000 1.010 510 G CA 0.033 45.155 45.100 0.036 0.000 0.736 510 G HN 0.263 nan 8.290 nan 0.000 0.513 511 I N -0.401 120.189 120.570 0.034 0.000 2.395 511 I HA 0.453 4.624 4.170 0.002 0.000 0.289 511 I C 0.729 176.876 176.117 0.050 0.000 1.023 511 I CA -0.460 60.861 61.300 0.035 0.000 1.350 511 I CB 1.610 39.628 38.000 0.029 0.000 1.409 511 I HN 0.185 nan 8.210 nan 0.000 0.507 512 c N 6.372 124.997 118.600 0.042 0.000 3.432 512 c HA 0.329 4.901 4.570 0.002 0.000 0.242 512 c C -0.560 173.551 174.090 0.035 0.000 1.152 512 c CA -0.544 55.812 56.329 0.045 0.000 1.242 512 c CB -1.031 41.505 42.510 0.043 0.000 1.802 512 c HN 0.719 nan 8.230 nan 0.000 0.577 513 N N 2.727 121.449 118.700 0.036 0.000 2.990 513 N HA 0.594 5.335 4.740 0.002 0.000 0.288 513 N C -0.115 175.413 175.510 0.030 0.000 1.624 513 N CA 0.320 53.386 53.050 0.028 0.000 0.961 513 N CB 1.470 39.972 38.487 0.024 0.000 1.259 513 N HN 0.819 nan 8.380 nan 0.000 0.489 514 A N 0.000 122.838 122.820 0.029 0.000 2.254 514 A HA 0.000 4.321 4.320 0.002 0.000 0.244 514 A CA 0.000 52.055 52.037 0.030 0.000 0.836 514 A CB 0.000 19.023 19.000 0.038 0.000 0.831 514 A HN 0.000 nan 8.150 nan 0.000 0.486