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 1v0s_1_A DATA FIRST_RESID 6 DATA SEQUENCE SATPHLDAVE QTLRQVSPGL EGDVWERTSG NKLDGSAADP SDWLLQTPGc DATA SEQUENCE WGDDKcADRV GTKRLLAKMT ENIGNATRTV DISTLAPFPN GAFQDAIVAG DATA SEQUENCE LKESAAKGNK LKVRILVGAA PXXXMNVIPS 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 VSDPANRXXX 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 0.000 174.592 174.600 -0.013 0.000 1.055 6 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 6 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 7 A N 1.722 124.539 122.820 -0.006 0.000 2.019 7 A HA 0.144 4.466 4.320 0.003 0.000 0.219 7 A C 1.270 178.860 177.584 0.011 0.000 1.164 7 A CA 1.970 54.008 52.037 0.002 0.000 0.644 7 A CB -0.711 18.289 19.000 -0.000 0.000 0.805 7 A HN 1.534 nan 8.150 nan 0.000 0.449 8 T N -3.787 110.770 114.554 0.005 0.000 3.514 8 T HA 0.412 4.764 4.350 0.003 0.000 0.259 8 T C -1.780 172.920 174.700 0.000 0.000 1.466 8 T CA -1.043 61.069 62.100 0.020 0.000 1.562 8 T CB 1.202 70.075 68.868 0.009 0.000 0.924 8 T HN 0.181 nan 8.240 nan 0.000 0.678 9 P HA -0.121 nan 4.420 nan 0.000 0.218 9 P C 0.838 178.024 177.300 -0.190 0.000 1.149 9 P CA 1.285 64.294 63.100 -0.151 0.000 0.817 9 P CB 0.092 31.645 31.700 -0.246 0.000 0.785 10 H N -0.160 118.882 119.070 -0.046 0.000 2.307 10 H HA 0.031 4.588 4.556 0.002 0.000 0.303 10 H C 2.246 177.540 175.328 -0.057 0.000 1.073 10 H CA 1.066 57.081 56.048 -0.054 0.000 1.338 10 H CB -1.141 28.586 29.762 -0.058 0.000 1.389 10 H HN -0.007 nan 8.280 nan 0.000 0.503 11 L N 0.430 121.698 121.223 0.075 0.000 2.083 11 L HA -0.194 4.147 4.340 0.003 0.000 0.209 11 L C 1.805 178.675 176.870 -0.000 0.000 1.083 11 L CA 1.139 55.989 54.840 0.018 0.000 0.752 11 L CB -0.360 41.704 42.059 0.008 0.000 0.899 11 L HN 0.281 nan 8.230 nan 0.000 0.433 12 D N 0.573 120.968 120.400 -0.008 0.000 2.116 12 D HA -0.211 4.431 4.640 0.003 0.000 0.193 12 D C 2.245 178.524 176.300 -0.035 0.000 0.998 12 D CA 1.733 55.723 54.000 -0.017 0.000 0.836 12 D CB -0.157 40.627 40.800 -0.028 0.000 0.951 12 D HN 0.336 nan 8.370 nan 0.000 0.449 13 A N 0.448 123.238 122.820 -0.050 0.000 1.877 13 A HA -0.146 4.175 4.320 0.003 0.000 0.216 13 A C 2.557 180.093 177.584 -0.080 0.000 1.186 13 A CA 1.521 53.520 52.037 -0.062 0.000 0.620 13 A CB -0.828 18.132 19.000 -0.068 0.000 0.822 13 A HN 0.155 nan 8.150 nan 0.000 0.443 14 V N 0.150 120.017 119.914 -0.078 0.000 2.295 14 V HA -0.287 3.834 4.120 0.003 0.000 0.246 14 V C 2.554 178.533 176.094 -0.192 0.000 1.049 14 V CA 2.365 64.590 62.300 -0.126 0.000 1.024 14 V CB -0.788 30.978 31.823 -0.095 0.000 0.648 14 V HN 0.799 nan 8.190 nan 0.000 0.447 15 E N -0.152 119.974 120.200 -0.124 0.000 2.085 15 E HA -0.285 4.067 4.350 0.003 0.000 0.194 15 E C 2.282 178.793 176.600 -0.147 0.000 0.994 15 E CA 1.613 57.944 56.400 -0.116 0.000 0.801 15 E CB -0.114 29.615 29.700 0.048 0.000 0.743 15 E HN 0.674 nan 8.360 nan 0.000 0.453 16 Q N -0.380 119.365 119.800 -0.093 0.000 2.124 16 Q HA -0.120 4.221 4.340 0.003 0.000 0.202 16 Q C 2.256 178.174 176.000 -0.137 0.000 0.977 16 Q CA 1.781 57.539 55.803 -0.075 0.000 0.850 16 Q CB -0.043 28.668 28.738 -0.045 0.000 0.901 16 Q HN 0.315 nan 8.270 nan 0.000 0.429 17 T N 1.669 116.110 114.554 -0.189 0.000 2.708 17 T HA -0.097 4.254 4.350 0.003 0.000 0.266 17 T C 1.902 176.362 174.700 -0.401 0.000 1.037 17 T CA 0.866 62.818 62.100 -0.247 0.000 1.146 17 T CB -0.165 68.564 68.868 -0.232 0.000 0.865 17 T HN 0.189 nan 8.240 nan 0.000 0.435 18 L N 0.344 121.217 121.223 -0.582 0.000 2.141 18 L HA -0.007 4.335 4.340 0.003 0.000 0.209 18 L C 2.797 179.223 176.870 -0.739 0.000 1.094 18 L CA 1.148 55.401 54.840 -0.978 0.000 0.763 18 L CB -0.452 40.538 42.059 -1.781 0.000 0.908 18 L HN 0.155 nan 8.230 nan 0.000 0.437 19 R N -0.064 120.208 120.500 -0.380 0.000 2.148 19 R HA -0.138 4.203 4.340 0.003 0.000 0.227 19 R C 2.282 178.580 176.300 -0.003 0.000 1.103 19 R CA 1.050 57.189 56.100 0.065 0.000 0.983 19 R CB 0.078 30.483 30.300 0.175 0.000 0.874 19 R HN 0.441 nan 8.270 nan 0.000 0.451 20 Q N -0.663 119.073 119.800 -0.108 0.000 2.123 20 Q HA -0.078 4.263 4.340 0.003 0.000 0.199 20 Q C 2.076 177.969 176.000 -0.179 0.000 0.966 20 Q CA 1.414 57.176 55.803 -0.069 0.000 0.845 20 Q CB 0.282 29.005 28.738 -0.026 0.000 0.907 20 Q HN 0.205 nan 8.270 nan 0.000 0.439 21 V N 0.024 119.665 119.914 -0.456 0.000 2.323 21 V HA -0.097 4.025 4.120 0.003 0.000 0.244 21 V C 0.943 176.877 176.094 -0.268 0.000 1.041 21 V CA 1.345 63.221 62.300 -0.708 0.000 1.025 21 V CB 0.232 31.516 31.823 -0.898 0.000 0.656 21 V HN 0.090 nan 8.190 nan 0.000 0.451 22 S N 0.003 115.614 115.700 -0.147 0.000 2.399 22 S HA 0.274 4.746 4.470 0.003 0.000 0.198 22 S C -1.779 173.005 174.600 0.306 0.000 1.294 22 S CA -0.628 57.616 58.200 0.074 0.000 1.237 22 S CB 1.127 64.387 63.200 0.101 0.000 1.286 22 S HN 0.399 nan 8.310 nan 0.000 0.404 23 P HA -0.067 nan 4.420 nan 0.000 0.217 23 P C 1.602 178.998 177.300 0.159 0.000 1.150 23 P CA 1.086 64.327 63.100 0.234 0.000 0.832 23 P CB -0.129 31.654 31.700 0.138 0.000 0.787 24 G N -0.158 108.713 108.800 0.118 0.000 2.534 24 G HA2 -0.091 3.871 3.960 0.003 0.000 0.217 24 G HA3 -0.091 3.871 3.960 0.003 0.000 0.217 24 G C 1.482 176.411 174.900 0.049 0.000 1.128 24 G CA 0.126 45.265 45.100 0.066 0.000 0.784 24 G HN 0.245 nan 8.290 nan 0.000 0.542 25 L N -0.087 121.194 121.223 0.096 0.000 2.607 25 L HA 0.234 4.576 4.340 0.003 0.000 0.228 25 L C 1.010 177.778 176.870 -0.170 0.000 1.123 25 L CA -0.145 54.733 54.840 0.064 0.000 0.890 25 L CB 0.095 42.277 42.059 0.205 0.000 1.103 25 L HN 0.246 nan 8.230 nan 0.000 0.468 26 E N 0.518 120.491 120.200 -0.379 0.000 2.415 26 E HA 0.223 4.575 4.350 0.003 0.000 0.263 26 E C 1.091 177.374 176.600 -0.528 0.000 0.995 26 E CA 0.935 56.736 56.400 -0.997 0.000 0.915 26 E CB 0.515 29.704 29.700 -0.852 0.000 0.951 26 E HN 0.302 nan 8.360 nan 0.000 0.449 27 G N 4.498 112.998 108.800 -0.500 0.000 2.349 27 G HA2 -0.245 3.716 3.960 0.003 0.000 0.213 27 G HA3 -0.245 3.716 3.960 0.003 0.000 0.213 27 G C 0.701 175.545 174.900 -0.094 0.000 1.044 27 G CA 0.332 45.297 45.100 -0.223 0.000 0.633 27 G HN 0.650 nan 8.290 nan 0.000 0.506 28 D N -0.277 120.079 120.400 -0.073 0.000 2.725 28 D HA 0.230 4.872 4.640 0.003 0.000 0.269 28 D C 2.361 178.754 176.300 0.155 0.000 1.018 28 D CA 1.313 55.336 54.000 0.038 0.000 0.956 28 D CB 0.282 41.098 40.800 0.027 0.000 1.141 28 D HN 0.322 nan 8.370 nan 0.000 0.478 29 V N 0.759 120.774 119.914 0.168 0.000 3.565 29 V HA 0.127 4.249 4.120 0.003 0.000 0.260 29 V C 0.248 176.560 176.094 0.363 0.000 1.231 29 V CA 0.107 62.615 62.300 0.346 0.000 1.100 29 V CB 0.515 32.520 31.823 0.302 0.000 0.807 29 V HN 0.264 nan 8.190 nan 0.000 0.454 30 W N 0.095 121.458 121.300 0.105 0.000 3.118 30 W HA 0.820 5.482 4.660 0.003 0.000 0.328 30 W C -1.356 175.199 176.519 0.060 0.000 1.239 30 W CA -0.826 56.549 57.345 0.051 0.000 1.176 30 W CB 1.866 31.320 29.460 -0.009 0.000 1.433 30 W HN 0.050 nan 8.180 nan 0.000 0.562 31 E N 2.099 122.403 120.200 0.172 0.000 2.537 31 E HA 0.254 4.605 4.350 0.003 0.000 0.301 31 E C -1.841 174.839 176.600 0.133 0.000 0.990 31 E CA -0.633 55.723 56.400 -0.073 0.000 0.828 31 E CB 2.477 32.139 29.700 -0.063 0.000 1.243 31 E HN 0.595 nan 8.360 nan 0.000 0.414 32 R N 2.318 122.881 120.500 0.105 0.000 2.312 32 R HA 0.536 4.878 4.340 0.003 0.000 0.311 32 R C -0.813 175.516 176.300 0.049 0.000 1.004 32 R CA 0.140 56.312 56.100 0.121 0.000 0.902 32 R CB 1.147 31.538 30.300 0.152 0.000 1.073 32 R HN 0.610 nan 8.270 nan 0.000 0.457 33 T N 0.027 114.605 114.554 0.040 0.000 2.901 33 T HA 0.551 4.903 4.350 0.003 0.000 0.293 33 T C -0.342 174.353 174.700 -0.007 0.000 1.084 33 T CA -0.855 61.254 62.100 0.014 0.000 1.008 33 T CB 1.713 70.591 68.868 0.018 0.000 1.170 33 T HN 0.591 nan 8.240 nan 0.000 0.509 34 S N -0.669 115.023 115.700 -0.013 0.000 2.726 34 S HA 0.765 5.237 4.470 0.003 0.000 0.308 34 S C 1.064 175.646 174.600 -0.031 0.000 1.115 34 S CA -0.239 57.946 58.200 -0.025 0.000 0.965 34 S CB 0.880 64.071 63.200 -0.016 0.000 1.145 34 S HN 2.490 nan 8.310 nan 0.000 0.532 35 G N 0.911 109.689 108.800 -0.037 0.000 2.160 35 G HA2 -0.210 3.752 3.960 0.003 0.000 0.251 35 G HA3 -0.210 3.752 3.960 0.003 0.000 0.251 35 G C -0.090 174.781 174.900 -0.048 0.000 1.008 35 G CA 0.060 45.139 45.100 -0.036 0.000 0.724 35 G HN 0.745 nan 8.290 nan 0.000 0.514 36 N N -0.066 118.589 118.700 -0.075 0.000 2.405 36 N HA 0.574 5.316 4.740 0.003 0.000 0.269 36 N C -0.070 175.377 175.510 -0.106 0.000 1.249 36 N CA -0.093 52.897 53.050 -0.100 0.000 0.974 36 N CB 1.107 39.502 38.487 -0.153 0.000 1.204 36 N HN 0.412 nan 8.380 nan 0.000 0.565 37 K N 0.794 121.124 120.400 -0.117 0.000 2.513 37 K HA 0.320 4.641 4.320 0.003 0.000 0.251 37 K C -1.210 175.301 176.600 -0.149 0.000 0.939 37 K CA -0.501 55.719 56.287 -0.112 0.000 0.793 37 K CB 1.231 33.697 32.500 -0.057 0.000 1.241 37 K HN 0.390 nan 8.250 nan 0.000 0.431 38 L N 3.229 124.318 121.223 -0.224 0.000 2.361 38 L HA 0.115 4.457 4.340 0.003 0.000 0.278 38 L C 0.118 176.963 176.870 -0.041 0.000 1.113 38 L CA -0.146 54.524 54.840 -0.284 0.000 0.849 38 L CB 0.572 42.121 42.059 -0.849 0.000 1.155 38 L HN 0.631 nan 8.230 nan 0.000 0.452 39 D N 3.291 123.751 120.400 0.099 0.000 2.767 39 D HA 0.252 4.894 4.640 0.003 0.000 0.241 39 D C 0.394 176.817 176.300 0.205 0.000 1.187 39 D CA -0.133 53.941 54.000 0.123 0.000 0.999 39 D CB 0.479 41.335 40.800 0.094 0.000 1.042 39 D HN 0.543 nan 8.370 nan 0.000 0.510 40 G N 0.218 109.168 108.800 0.250 0.000 2.502 40 G HA2 0.430 4.392 3.960 0.003 0.000 0.305 40 G HA3 0.430 4.392 3.960 0.003 0.000 0.305 40 G C 0.115 175.094 174.900 0.133 0.000 1.190 40 G CA -0.545 44.691 45.100 0.226 0.000 0.933 40 G HN 0.352 nan 8.290 nan 0.000 0.503 41 S N -0.730 115.029 115.700 0.099 0.000 2.614 41 S HA 0.465 4.936 4.470 0.003 0.000 0.265 41 S C 1.577 176.216 174.600 0.066 0.000 1.303 41 S CA 0.177 58.419 58.200 0.070 0.000 1.000 41 S CB 1.532 64.764 63.200 0.052 0.000 0.935 41 S HN 1.219 nan 8.310 nan 0.000 0.551 42 A N 1.450 124.301 122.820 0.052 0.000 1.969 42 A HA 0.203 4.525 4.320 0.003 0.000 0.218 42 A C 2.276 179.885 177.584 0.043 0.000 1.169 42 A CA 1.519 53.584 52.037 0.046 0.000 0.635 42 A CB -1.474 17.548 19.000 0.037 0.000 0.810 42 A HN 1.273 nan 8.150 nan 0.000 0.445 43 A N -1.499 121.345 122.820 0.039 0.000 1.930 43 A HA 0.091 4.413 4.320 0.003 0.000 0.215 43 A C 0.852 178.456 177.584 0.034 0.000 1.176 43 A CA 1.461 53.518 52.037 0.033 0.000 0.632 43 A CB 0.035 19.052 19.000 0.028 0.000 0.819 43 A HN 0.316 nan 8.150 nan 0.000 0.445 44 D N -1.943 118.480 120.400 0.038 0.000 2.517 44 D HA 0.296 4.937 4.640 0.003 0.000 0.263 44 D C -2.361 173.967 176.300 0.046 0.000 1.233 44 D CA -1.624 52.395 54.000 0.032 0.000 0.849 44 D CB 1.143 41.955 40.800 0.020 0.000 1.261 44 D HN -0.012 nan 8.370 nan 0.000 0.516 45 P HA -0.096 nan 4.420 nan 0.000 0.225 45 P C 1.213 178.626 177.300 0.187 0.000 1.148 45 P CA 0.702 63.880 63.100 0.131 0.000 0.779 45 P CB 0.124 31.901 31.700 0.128 0.000 0.780 46 S N -0.162 115.569 115.700 0.051 0.000 2.561 46 S HA -0.099 4.372 4.470 0.003 0.000 0.225 46 S C 1.292 175.599 174.600 -0.488 0.000 0.977 46 S CA 0.610 58.712 58.200 -0.163 0.000 0.926 46 S CB -1.181 61.925 63.200 -0.158 0.000 0.769 46 S HN 0.168 nan 8.310 nan 0.000 0.533 47 D N 1.751 122.040 120.400 -0.185 0.000 2.338 47 D HA -0.111 4.530 4.640 0.003 0.000 0.239 47 D C 1.535 177.795 176.300 -0.067 0.000 1.095 47 D CA -0.057 53.850 54.000 -0.156 0.000 0.888 47 D CB -1.034 39.742 40.800 -0.041 0.000 0.899 47 D HN 0.799 nan 8.370 nan 0.000 0.525 48 W N -0.031 121.297 121.300 0.047 0.000 2.421 48 W HA -0.007 4.654 4.660 0.002 0.000 0.270 48 W C -0.035 176.521 176.519 0.061 0.000 1.233 48 W CA -0.470 56.907 57.345 0.052 0.000 1.226 48 W CB -0.699 28.793 29.460 0.052 0.000 1.121 48 W HN -0.011 nan 8.180 nan 0.000 0.579 49 L N 2.736 123.550 121.223 -0.681 0.000 2.356 49 L HA 0.282 4.623 4.340 0.003 0.000 0.282 49 L C -0.086 176.645 176.870 -0.232 0.000 1.132 49 L CA -0.442 53.980 54.840 -0.697 0.000 0.923 49 L CB -0.031 41.286 42.059 -1.237 0.000 1.278 49 L HN -0.065 nan 8.230 nan 0.000 0.436 50 L N 5.907 127.114 121.223 -0.028 0.000 2.423 50 L HA 0.233 4.575 4.340 0.003 0.000 0.249 50 L C 0.621 177.523 176.870 0.053 0.000 1.276 50 L CA -0.293 54.563 54.840 0.026 0.000 1.199 50 L CB -0.406 41.697 42.059 0.073 0.000 1.407 50 L HN 0.660 nan 8.230 nan 0.000 0.410 51 Q N 0.068 119.897 119.800 0.049 0.000 2.354 51 Q HA 0.428 4.770 4.340 0.003 0.000 0.244 51 Q C -0.227 175.828 176.000 0.092 0.000 0.969 51 Q CA -0.391 55.480 55.803 0.113 0.000 0.885 51 Q CB 1.709 30.553 28.738 0.178 0.000 1.241 51 Q HN 0.180 nan 8.270 nan 0.000 0.461 52 T N 0.550 115.166 114.554 0.103 0.000 2.933 52 T HA 0.375 4.727 4.350 0.003 0.000 0.305 52 T C -2.304 172.434 174.700 0.063 0.000 1.092 52 T CA -1.923 60.226 62.100 0.081 0.000 1.008 52 T CB 1.673 70.612 68.868 0.117 0.000 1.102 52 T HN 0.572 nan 8.240 nan 0.000 0.469 53 P HA 0.201 nan 4.420 nan 0.000 0.231 53 P C 0.803 178.075 177.300 -0.046 0.000 1.168 53 P CA 0.826 63.918 63.100 -0.013 0.000 0.779 53 P CB -0.243 31.436 31.700 -0.033 0.000 0.844 54 G N 1.194 109.920 108.800 -0.124 0.000 2.370 54 G HA2 -0.206 3.756 3.960 0.003 0.000 0.295 54 G HA3 -0.206 3.756 3.960 0.003 0.000 0.295 54 G C 0.230 175.060 174.900 -0.117 0.000 1.045 54 G CA -0.047 44.977 45.100 -0.127 0.000 1.199 54 G HN 0.619 nan 8.290 nan 0.000 0.513 55 c N -1.985 116.464 118.600 -0.252 0.000 3.206 55 c HA 0.563 5.135 4.570 0.003 0.000 0.206 55 c C 0.625 174.670 174.090 -0.076 0.000 1.836 55 c CA -2.121 54.166 56.329 -0.071 0.000 1.382 55 c CB -1.386 41.129 42.510 0.008 0.000 2.405 55 c HN 0.563 nan 8.230 nan 0.000 0.516 56 W N 1.129 122.478 121.300 0.080 0.000 2.257 56 W HA 0.426 5.087 4.660 0.002 0.000 0.337 56 W C 1.499 177.987 176.519 -0.053 0.000 1.321 56 W CA 2.081 59.439 57.345 0.022 0.000 1.267 56 W CB 0.235 29.773 29.460 0.131 0.000 1.187 56 W HN 1.042 nan 8.180 nan 0.000 0.565 57 G N 1.581 110.323 108.800 -0.097 0.000 2.184 57 G HA2 -0.337 3.624 3.960 0.003 0.000 0.264 57 G HA3 -0.337 3.624 3.960 0.003 0.000 0.264 57 G C -0.334 174.501 174.900 -0.108 0.000 0.975 57 G CA 0.227 45.200 45.100 -0.211 0.000 0.642 57 G HN 0.543 nan 8.290 nan 0.000 0.536 58 D N 0.843 121.219 120.400 -0.041 0.000 2.453 58 D HA 0.454 5.096 4.640 0.003 0.000 0.238 58 D C 1.221 177.586 176.300 0.109 0.000 1.088 58 D CA -0.150 53.871 54.000 0.034 0.000 0.854 58 D CB 0.710 41.550 40.800 0.066 0.000 1.076 58 D HN 0.136 nan 8.370 nan 0.000 0.533 59 D N 2.786 123.237 120.400 0.085 0.000 2.378 59 D HA -0.131 4.511 4.640 0.003 0.000 0.222 59 D C 0.800 177.292 176.300 0.320 0.000 0.980 59 D CA 0.721 54.837 54.000 0.193 0.000 0.907 59 D CB 0.124 40.966 40.800 0.070 0.000 0.899 59 D HN 0.367 nan 8.370 nan 0.000 0.527 60 K N -0.845 119.669 120.400 0.190 0.000 2.379 60 K HA 0.127 4.449 4.320 0.003 0.000 0.194 60 K C 0.367 177.004 176.600 0.062 0.000 1.031 60 K CA 0.186 56.540 56.287 0.112 0.000 1.037 60 K CB 0.054 32.586 32.500 0.054 0.000 0.824 60 K HN 0.117 nan 8.250 nan 0.000 0.516 61 c N 1.227 119.906 118.600 0.131 0.000 4.167 61 c HA -0.237 4.334 4.570 0.003 0.000 0.302 61 c C 1.751 175.831 174.090 -0.017 0.000 1.384 61 c CA 0.039 56.399 56.329 0.051 0.000 2.041 61 c CB -2.017 40.424 42.510 -0.115 0.000 1.303 61 c HN 0.628 nan 8.230 nan 0.000 0.718 62 A N 0.071 122.896 122.820 0.009 0.000 1.872 62 A HA 0.030 4.352 4.320 0.003 0.000 0.214 62 A C 1.105 178.684 177.584 -0.009 0.000 1.187 62 A CA 1.924 53.958 52.037 -0.005 0.000 0.614 62 A CB -0.207 18.798 19.000 0.009 0.000 0.826 62 A HN 0.800 nan 8.150 nan 0.000 0.442 63 D N 0.014 120.417 120.400 0.005 0.000 2.473 63 D HA 0.297 4.938 4.640 0.003 0.000 0.226 63 D C -0.404 175.898 176.300 0.003 0.000 1.089 63 D CA -0.342 53.662 54.000 0.006 0.000 0.883 63 D CB 0.143 40.956 40.800 0.022 0.000 1.029 63 D HN 0.188 nan 8.370 nan 0.000 0.517 64 R N 3.306 123.797 120.500 -0.015 0.000 3.657 64 R HA 0.112 4.454 4.340 0.003 0.000 0.220 64 R C 1.591 177.884 176.300 -0.011 0.000 1.548 64 R CA -0.214 55.873 56.100 -0.023 0.000 1.465 64 R CB 0.512 30.783 30.300 -0.048 0.000 1.330 64 R HN 0.331 nan 8.270 nan 0.000 0.707 65 V N -0.875 119.045 119.914 0.009 0.000 2.490 65 V HA -0.085 4.036 4.120 0.003 0.000 0.250 65 V C 1.842 177.946 176.094 0.017 0.000 1.061 65 V CA 2.015 64.326 62.300 0.018 0.000 1.064 65 V CB -0.496 31.350 31.823 0.038 0.000 0.670 65 V HN 0.554 nan 8.190 nan 0.000 0.461 66 G N 0.345 109.156 108.800 0.019 0.000 2.414 66 G HA2 -0.186 3.776 3.960 0.003 0.000 0.215 66 G HA3 -0.186 3.776 3.960 0.003 0.000 0.215 66 G C 1.567 176.473 174.900 0.010 0.000 1.188 66 G CA 1.453 46.567 45.100 0.024 0.000 0.783 66 G HN 0.489 nan 8.290 nan 0.000 0.537 67 T N 0.991 115.541 114.554 -0.006 0.000 2.684 67 T HA -0.092 4.259 4.350 0.003 0.000 0.267 67 T C 2.337 177.010 174.700 -0.044 0.000 1.036 67 T CA 1.544 63.627 62.100 -0.029 0.000 1.148 67 T CB -0.186 68.650 68.868 -0.053 0.000 0.863 67 T HN 0.296 nan 8.240 nan 0.000 0.436 68 K N 0.601 120.981 120.400 -0.034 0.000 2.032 68 K HA -0.137 4.185 4.320 0.003 0.000 0.209 68 K C 2.542 179.132 176.600 -0.017 0.000 1.048 68 K CA 1.406 57.675 56.287 -0.031 0.000 0.927 68 K CB -0.161 32.327 32.500 -0.020 0.000 0.712 68 K HN 0.065 nan 8.250 nan 0.000 0.441 69 R N 1.590 122.088 120.500 -0.003 0.000 2.092 69 R HA -0.107 4.234 4.340 0.003 0.000 0.231 69 R C 2.109 178.419 176.300 0.017 0.000 1.119 69 R CA 1.041 57.147 56.100 0.010 0.000 0.970 69 R CB -0.643 29.665 30.300 0.012 0.000 0.864 69 R HN 0.181 nan 8.270 nan 0.000 0.440 70 L N 0.109 121.340 121.223 0.014 0.000 2.017 70 L HA -0.044 4.298 4.340 0.003 0.000 0.208 70 L C 1.874 178.759 176.870 0.026 0.000 1.073 70 L CA 1.797 56.656 54.840 0.032 0.000 0.745 70 L CB -0.438 41.643 42.059 0.036 0.000 0.894 70 L HN 0.306 nan 8.230 nan 0.000 0.432 71 L N -0.602 120.609 121.223 -0.020 0.000 2.109 71 L HA -0.084 4.257 4.340 0.003 0.000 0.207 71 L C 2.701 179.570 176.870 -0.002 0.000 1.086 71 L CA 0.964 55.783 54.840 -0.036 0.000 0.760 71 L CB -0.947 41.046 42.059 -0.111 0.000 0.910 71 L HN 0.387 nan 8.230 nan 0.000 0.437 72 A N 0.208 123.029 122.820 0.001 0.000 1.877 72 A HA -0.239 4.083 4.320 0.003 0.000 0.216 72 A C 2.306 179.908 177.584 0.030 0.000 1.186 72 A CA 1.871 53.915 52.037 0.012 0.000 0.620 72 A CB -0.379 18.628 19.000 0.011 0.000 0.822 72 A HN 0.186 nan 8.150 nan 0.000 0.443 73 K N -0.266 120.157 120.400 0.039 0.000 2.097 73 K HA -0.022 4.299 4.320 0.003 0.000 0.206 73 K C 1.920 178.558 176.600 0.064 0.000 1.049 73 K CA 1.817 58.137 56.287 0.056 0.000 0.933 73 K CB -0.476 32.064 32.500 0.067 0.000 0.717 73 K HN 0.518 nan 8.250 nan 0.000 0.442 74 M N -0.458 119.182 119.600 0.068 0.000 2.080 74 M HA -0.176 4.305 4.480 0.003 0.000 0.260 74 M C 1.896 178.238 176.300 0.069 0.000 1.068 74 M CA 2.150 57.498 55.300 0.080 0.000 1.109 74 M CB -0.403 32.258 32.600 0.102 0.000 1.342 74 M HN 0.116 nan 8.290 nan 0.000 0.405 75 T N -0.581 114.005 114.554 0.054 0.000 2.777 75 T HA -0.150 4.202 4.350 0.003 0.000 0.266 75 T C 1.782 176.508 174.700 0.043 0.000 1.040 75 T CA 1.682 63.810 62.100 0.046 0.000 1.141 75 T CB -0.228 68.659 68.868 0.031 0.000 0.868 75 T HN 0.453 nan 8.240 nan 0.000 0.444 76 E N 1.754 121.980 120.200 0.042 0.000 2.051 76 E HA -0.170 4.181 4.350 0.003 0.000 0.192 76 E C 2.179 178.807 176.600 0.046 0.000 0.991 76 E CA 1.373 57.798 56.400 0.041 0.000 0.799 76 E CB -0.553 29.172 29.700 0.042 0.000 0.748 76 E HN 0.530 nan 8.360 nan 0.000 0.449 77 N N 0.179 118.912 118.700 0.055 0.000 2.142 77 N HA 0.039 4.780 4.740 0.003 0.000 0.186 77 N C 1.947 177.491 175.510 0.056 0.000 1.023 77 N CA 1.663 54.749 53.050 0.059 0.000 0.852 77 N CB -0.409 38.120 38.487 0.070 0.000 0.998 77 N HN 0.419 nan 8.380 nan 0.000 0.424 78 I N 0.100 120.705 120.570 0.058 0.000 2.315 78 I HA -0.135 4.036 4.170 0.003 0.000 0.248 78 I C 2.167 178.310 176.117 0.044 0.000 1.117 78 I CA 1.164 62.498 61.300 0.056 0.000 1.404 78 I CB -0.496 37.541 38.000 0.063 0.000 1.071 78 I HN 0.158 nan 8.210 nan 0.000 0.419 79 G N 0.445 109.269 108.800 0.040 0.000 2.509 79 G HA2 -0.177 3.785 3.960 0.003 0.000 0.218 79 G HA3 -0.177 3.785 3.960 0.003 0.000 0.218 79 G C 1.242 176.160 174.900 0.029 0.000 1.124 79 G CA 0.363 45.482 45.100 0.032 0.000 0.776 79 G HN 0.293 nan 8.290 nan 0.000 0.547 80 N N 0.797 119.517 118.700 0.033 0.000 2.398 80 N HA 0.199 4.940 4.740 0.003 0.000 0.188 80 N C 0.908 176.437 175.510 0.031 0.000 1.122 80 N CA 0.195 53.263 53.050 0.031 0.000 0.866 80 N CB 0.355 38.862 38.487 0.034 0.000 0.970 80 N HN 0.289 nan 8.380 nan 0.000 0.462 81 A N 0.372 123.212 122.820 0.033 0.000 2.477 81 A HA 0.241 4.562 4.320 0.003 0.000 0.246 81 A C 1.338 178.936 177.584 0.024 0.000 1.078 81 A CA 0.239 52.295 52.037 0.032 0.000 0.770 81 A CB 0.177 19.198 19.000 0.035 0.000 1.011 81 A HN 0.332 nan 8.150 nan 0.000 0.494 82 T N -0.799 113.768 114.554 0.021 0.000 2.985 82 T HA 0.243 4.595 4.350 0.003 0.000 0.254 82 T C 1.258 175.963 174.700 0.010 0.000 1.021 82 T CA 0.276 62.384 62.100 0.014 0.000 0.957 82 T CB 0.102 68.977 68.868 0.011 0.000 1.047 82 T HN 0.715 nan 8.240 nan 0.000 0.511 83 R N 0.701 121.208 120.500 0.012 0.000 2.840 83 R HA 0.258 4.600 4.340 0.003 0.000 0.173 83 R C 0.030 176.334 176.300 0.007 0.000 0.791 83 R CA 0.781 56.884 56.100 0.004 0.000 1.069 83 R CB 0.729 31.027 30.300 -0.003 0.000 1.537 83 R HN 0.467 nan 8.270 nan 0.000 0.609 84 T N -0.977 113.589 114.554 0.020 0.000 2.909 84 T HA 0.675 5.027 4.350 0.003 0.000 0.299 84 T C -0.748 173.978 174.700 0.043 0.000 1.073 84 T CA -0.695 61.420 62.100 0.026 0.000 0.999 84 T CB 2.575 71.464 68.868 0.035 0.000 1.098 84 T HN -0.137 nan 8.240 nan 0.000 0.477 85 V N 1.776 121.714 119.914 0.041 0.000 2.638 85 V HA 0.679 4.801 4.120 0.003 0.000 0.306 85 V C -1.300 174.830 176.094 0.060 0.000 1.052 85 V CA -0.619 61.715 62.300 0.058 0.000 0.885 85 V CB 1.936 33.795 31.823 0.060 0.000 0.999 85 V HN 1.072 nan 8.190 nan 0.000 0.424 86 D N 3.992 124.440 120.400 0.080 0.000 2.476 86 D HA 0.580 5.222 4.640 0.003 0.000 0.251 86 D C -1.101 175.273 176.300 0.123 0.000 1.291 86 D CA -0.058 53.998 54.000 0.094 0.000 0.939 86 D CB 1.371 42.219 40.800 0.079 0.000 1.221 86 D HN 0.431 nan 8.370 nan 0.000 0.567 87 I N 2.043 122.714 120.570 0.169 0.000 2.498 87 I HA 0.389 4.561 4.170 0.003 0.000 0.290 87 I C -0.066 176.163 176.117 0.186 0.000 1.032 87 I CA -0.709 60.683 61.300 0.154 0.000 1.073 87 I CB 2.014 40.104 38.000 0.150 0.000 1.251 87 I HN 0.263 nan 8.210 nan 0.000 0.426 88 S N 3.255 119.026 115.700 0.119 0.000 2.542 88 S HA 0.892 5.364 4.470 0.003 0.000 0.293 88 S C -0.584 174.022 174.600 0.011 0.000 1.089 88 S CA -0.598 57.655 58.200 0.088 0.000 0.961 88 S CB 2.625 65.885 63.200 0.101 0.000 1.062 88 S HN 0.716 nan 8.310 nan 0.000 0.483 89 T N 0.342 114.875 114.554 -0.035 0.000 2.658 89 T HA 0.511 4.863 4.350 0.003 0.000 0.306 89 T C -2.266 172.373 174.700 -0.102 0.000 1.544 89 T CA -0.577 61.459 62.100 -0.107 0.000 0.991 89 T CB 0.921 69.690 68.868 -0.164 0.000 1.774 89 T HN 0.860 nan 8.240 nan 0.000 0.479 90 L N 2.403 123.557 121.223 -0.116 0.000 2.317 90 L HA 0.898 5.240 4.340 0.003 0.000 0.281 90 L C 0.398 177.323 176.870 0.091 0.000 1.024 90 L CA -0.241 54.601 54.840 0.003 0.000 0.810 90 L CB 0.825 42.910 42.059 0.042 0.000 1.240 90 L HN 0.858 nan 8.230 nan 0.000 0.427 91 A N 6.586 129.376 122.820 -0.050 0.000 2.520 91 A HA 0.463 4.784 4.320 0.003 0.000 0.235 91 A C -2.248 175.341 177.584 0.009 0.000 1.065 91 A CA -0.769 51.182 52.037 -0.145 0.000 0.764 91 A CB -1.005 17.823 19.000 -0.288 0.000 1.002 91 A HN 0.659 nan 8.150 nan 0.000 0.502 92 P HA 0.151 nan 4.420 nan 0.000 0.269 92 P C -0.315 176.968 177.300 -0.028 0.000 1.215 92 P CA 0.004 63.031 63.100 -0.121 0.000 0.780 92 P CB 0.166 31.768 31.700 -0.164 0.000 0.898 93 F N 1.587 121.481 119.950 -0.094 0.000 2.628 93 F HA 0.018 4.547 4.527 0.003 0.000 0.362 93 F C -1.152 174.596 175.800 -0.087 0.000 1.148 93 F CA -0.590 57.246 58.000 -0.275 0.000 1.352 93 F CB -1.147 37.419 39.000 -0.723 0.000 1.081 93 F HN 0.244 nan 8.300 nan 0.000 0.605 94 P HA -0.005 nan 4.420 nan 0.000 0.265 94 P C -1.034 176.470 177.300 0.340 0.000 1.187 94 P CA 0.232 63.461 63.100 0.215 0.000 0.766 94 P CB 0.408 32.246 31.700 0.229 0.000 0.820 95 N N 0.613 119.515 118.700 0.337 0.000 2.902 95 N HA 0.564 5.306 4.740 0.003 0.000 0.268 95 N C 0.451 176.137 175.510 0.293 0.000 1.450 95 N CA -0.181 53.045 53.050 0.294 0.000 0.819 95 N CB 0.151 38.776 38.487 0.229 0.000 1.540 95 N HN 0.573 nan 8.380 nan 0.000 0.545 96 G N 0.070 108.980 108.800 0.183 0.000 2.614 96 G HA2 -0.204 3.757 3.960 0.003 0.000 0.303 96 G HA3 -0.204 3.757 3.960 0.003 0.000 0.303 96 G C 0.893 175.839 174.900 0.077 0.000 1.270 96 G CA 2.017 47.185 45.100 0.113 0.000 0.988 96 G HN 1.496 nan 8.290 nan 0.000 0.551 97 A N -1.077 121.724 122.820 -0.031 0.000 2.119 97 A HA 0.410 4.732 4.320 0.003 0.000 0.217 97 A C 2.186 179.705 177.584 -0.109 0.000 1.153 97 A CA 2.031 54.003 52.037 -0.108 0.000 0.692 97 A CB -0.369 18.510 19.000 -0.202 0.000 0.799 97 A HN 0.663 nan 8.150 nan 0.000 0.458 98 F N -0.453 119.525 119.950 0.046 0.000 2.075 98 F HA -0.208 4.321 4.527 0.003 0.000 0.297 98 F C 2.659 178.505 175.800 0.075 0.000 1.113 98 F CA 1.732 59.760 58.000 0.046 0.000 1.218 98 F CB -0.388 38.641 39.000 0.047 0.000 0.984 98 F HN 0.287 nan 8.300 nan 0.000 0.472 99 Q N 0.820 120.807 119.800 0.312 0.000 2.096 99 Q HA -0.203 4.138 4.340 0.003 0.000 0.204 99 Q C 1.558 177.640 176.000 0.137 0.000 0.982 99 Q CA 2.070 58.013 55.803 0.234 0.000 0.850 99 Q CB -0.400 28.475 28.738 0.229 0.000 0.901 99 Q HN 0.262 nan 8.270 nan 0.000 0.422 100 D N -0.261 120.195 120.400 0.094 0.000 2.117 100 D HA -0.132 4.510 4.640 0.003 0.000 0.197 100 D C 1.650 177.978 176.300 0.046 0.000 0.987 100 D CA 1.448 55.476 54.000 0.047 0.000 0.829 100 D CB -0.410 40.399 40.800 0.015 0.000 0.961 100 D HN 0.427 nan 8.370 nan 0.000 0.460 101 A N 0.707 123.561 122.820 0.056 0.000 1.902 101 A HA -0.147 4.174 4.320 0.003 0.000 0.217 101 A C 2.377 180.007 177.584 0.077 0.000 1.181 101 A CA 0.966 53.037 52.037 0.057 0.000 0.623 101 A CB -0.727 18.309 19.000 0.060 0.000 0.818 101 A HN 0.195 nan 8.150 nan 0.000 0.443 102 I N -0.553 120.082 120.570 0.109 0.000 2.179 102 I HA -0.218 3.953 4.170 0.003 0.000 0.242 102 I C 2.358 178.518 176.117 0.073 0.000 1.088 102 I CA 1.170 62.535 61.300 0.107 0.000 1.357 102 I CB -0.362 37.729 38.000 0.153 0.000 1.051 102 I HN 0.154 nan 8.210 nan 0.000 0.409 103 V N 0.993 120.943 119.914 0.059 0.000 2.295 103 V HA -0.303 3.819 4.120 0.003 0.000 0.246 103 V C 2.738 178.846 176.094 0.024 0.000 1.049 103 V CA 2.024 64.341 62.300 0.029 0.000 1.024 103 V CB -1.064 30.767 31.823 0.014 0.000 0.648 103 V HN 0.502 nan 8.190 nan 0.000 0.447 104 A N 0.579 123.415 122.820 0.026 0.000 1.883 104 A HA -0.153 4.169 4.320 0.003 0.000 0.217 104 A C 2.443 180.041 177.584 0.024 0.000 1.186 104 A CA 2.153 54.203 52.037 0.020 0.000 0.624 104 A CB -1.371 17.640 19.000 0.017 0.000 0.822 104 A HN 0.541 nan 8.150 nan 0.000 0.444 105 G N -0.343 108.478 108.800 0.034 0.000 2.440 105 G HA2 -0.181 3.781 3.960 0.003 0.000 0.218 105 G HA3 -0.181 3.781 3.960 0.003 0.000 0.218 105 G C 1.551 176.470 174.900 0.032 0.000 1.154 105 G CA 1.106 46.228 45.100 0.036 0.000 0.767 105 G HN 0.446 nan 8.290 nan 0.000 0.552 106 L N -0.294 120.948 121.223 0.032 0.000 2.109 106 L HA 0.023 4.365 4.340 0.003 0.000 0.207 106 L C 2.935 179.814 176.870 0.015 0.000 1.086 106 L CA 0.943 55.798 54.840 0.025 0.000 0.760 106 L CB -0.250 41.824 42.059 0.025 0.000 0.910 106 L HN 0.164 nan 8.230 nan 0.000 0.437 107 K N -0.126 120.281 120.400 0.012 0.000 2.097 107 K HA -0.228 4.093 4.320 0.003 0.000 0.206 107 K C 2.039 178.644 176.600 0.009 0.000 1.049 107 K CA 1.392 57.684 56.287 0.007 0.000 0.933 107 K CB -0.025 32.477 32.500 0.005 0.000 0.717 107 K HN 0.101 nan 8.250 nan 0.000 0.442 108 E N 1.111 121.319 120.200 0.013 0.000 2.051 108 E HA -0.167 4.185 4.350 0.003 0.000 0.192 108 E C 1.987 178.595 176.600 0.014 0.000 0.991 108 E CA 1.754 58.162 56.400 0.013 0.000 0.799 108 E CB -0.411 29.299 29.700 0.017 0.000 0.748 108 E HN 0.077 nan 8.360 nan 0.000 0.449 109 S N -0.593 115.117 115.700 0.016 0.000 2.359 109 S HA -0.182 4.289 4.470 0.003 0.000 0.224 109 S C 2.070 176.676 174.600 0.011 0.000 1.035 109 S CA 1.761 59.970 58.200 0.015 0.000 1.018 109 S CB -0.721 62.490 63.200 0.019 0.000 0.876 109 S HN 0.467 nan 8.310 nan 0.000 0.448 110 A N 1.340 124.165 122.820 0.008 0.000 1.908 110 A HA 0.082 4.404 4.320 0.003 0.000 0.218 110 A C 2.455 180.041 177.584 0.004 0.000 1.181 110 A CA 2.066 54.106 52.037 0.004 0.000 0.627 110 A CB -1.393 17.608 19.000 0.002 0.000 0.818 110 A HN 0.824 nan 8.150 nan 0.000 0.445 111 A N -0.895 121.927 122.820 0.005 0.000 2.015 111 A HA -0.065 4.257 4.320 0.003 0.000 0.219 111 A C 1.832 179.419 177.584 0.005 0.000 1.163 111 A CA 1.497 53.536 52.037 0.004 0.000 0.646 111 A CB -0.212 18.790 19.000 0.005 0.000 0.806 111 A HN 0.314 nan 8.150 nan 0.000 0.448 112 K N -1.045 119.359 120.400 0.007 0.000 2.487 112 K HA 0.127 4.449 4.320 0.003 0.000 0.192 112 K C 1.105 177.708 176.600 0.005 0.000 1.027 112 K CA 0.752 57.043 56.287 0.007 0.000 1.054 112 K CB -0.229 32.277 32.500 0.009 0.000 0.824 112 K HN 0.806 nan 8.250 nan 0.000 0.510 113 G N 1.520 110.323 108.800 0.004 0.000 2.144 113 G HA2 -0.193 3.769 3.960 0.003 0.000 0.218 113 G HA3 -0.193 3.769 3.960 0.003 0.000 0.218 113 G C -0.212 174.689 174.900 0.002 0.000 0.988 113 G CA -0.506 44.596 45.100 0.003 0.000 0.659 113 G HN 0.259 nan 8.290 nan 0.000 0.522 114 N N 0.840 119.543 118.700 0.004 0.000 2.518 114 N HA 0.401 5.142 4.740 0.003 0.000 0.283 114 N C -0.148 175.364 175.510 0.002 0.000 1.119 114 N CA 0.071 53.123 53.050 0.004 0.000 0.983 114 N CB 1.006 39.497 38.487 0.007 0.000 1.139 114 N HN 0.333 nan 8.380 nan 0.000 0.465 115 K N 2.199 122.599 120.400 -0.000 0.000 2.265 115 K HA 0.500 4.822 4.320 0.003 0.000 0.267 115 K C -0.478 176.120 176.600 -0.003 0.000 0.994 115 K CA -0.416 55.870 56.287 -0.002 0.000 0.860 115 K CB 1.413 33.911 32.500 -0.004 0.000 1.099 115 K HN 0.300 nan 8.250 nan 0.000 0.448 116 L N 2.523 123.744 121.223 -0.002 0.000 2.354 116 L HA 0.497 4.838 4.340 0.003 0.000 0.269 116 L C -0.319 176.546 176.870 -0.008 0.000 1.005 116 L CA -1.132 53.707 54.840 -0.002 0.000 0.819 116 L CB 1.862 43.925 42.059 0.006 0.000 1.311 116 L HN 0.408 nan 8.230 nan 0.000 0.423 117 K N 1.574 121.966 120.400 -0.013 0.000 2.159 117 K HA 0.689 5.011 4.320 0.003 0.000 0.266 117 K C -1.283 175.303 176.600 -0.024 0.000 0.975 117 K CA -0.647 55.623 56.287 -0.027 0.000 0.865 117 K CB 2.417 34.892 32.500 -0.041 0.000 1.087 117 K HN 0.219 nan 8.250 nan 0.000 0.446 118 V N 3.470 123.364 119.914 -0.032 0.000 2.623 118 V HA 0.395 4.516 4.120 0.003 0.000 0.304 118 V C -0.580 175.484 176.094 -0.050 0.000 1.054 118 V CA -0.935 61.357 62.300 -0.013 0.000 0.882 118 V CB 1.712 33.549 31.823 0.023 0.000 1.002 118 V HN 0.707 nan 8.190 nan 0.000 0.424 119 R N 4.804 125.270 120.500 -0.058 0.000 2.562 119 R HA 0.772 5.113 4.340 0.003 0.000 0.298 119 R C -1.280 175.151 176.300 0.217 0.000 0.961 119 R CA -0.671 55.375 56.100 -0.089 0.000 0.881 119 R CB 2.443 32.470 30.300 -0.455 0.000 1.159 119 R HN 0.603 nan 8.270 nan 0.000 0.450 120 I N 4.262 125.083 120.570 0.419 0.000 2.468 120 I HA 0.247 4.418 4.170 0.003 0.000 0.284 120 I C -1.293 175.184 176.117 0.601 0.000 1.038 120 I CA -0.877 60.695 61.300 0.453 0.000 1.083 120 I CB 1.890 40.124 38.000 0.391 0.000 1.223 120 I HN 0.273 nan 8.210 nan 0.000 0.443 121 L N 8.974 130.463 121.223 0.443 0.000 2.356 121 L HA 0.727 5.068 4.340 0.003 0.000 0.277 121 L C -0.647 176.222 176.870 -0.003 0.000 0.996 121 L CA -0.541 54.408 54.840 0.182 0.000 0.822 121 L CB 1.839 43.867 42.059 -0.051 0.000 1.256 121 L HN 0.398 nan 8.230 nan 0.000 0.413 122 V N 1.922 121.758 119.914 -0.130 0.000 2.680 122 V HA 0.993 5.115 4.120 0.003 0.000 0.309 122 V C 0.238 176.252 176.094 -0.133 0.000 1.052 122 V CA -0.173 61.976 62.300 -0.252 0.000 0.908 122 V CB 1.336 32.750 31.823 -0.683 0.000 1.001 122 V HN 0.893 nan 8.190 nan 0.000 0.431 123 G N 1.579 110.350 108.800 -0.048 0.000 2.420 123 G HA2 0.669 4.631 3.960 0.003 0.000 0.284 123 G HA3 0.669 4.631 3.960 0.003 0.000 0.284 123 G C 0.222 174.992 174.900 -0.215 0.000 1.177 123 G CA 0.035 45.166 45.100 0.052 0.000 0.841 123 G HN 1.517 nan 8.290 nan 0.000 0.527 124 A N 1.338 123.935 122.820 -0.372 0.000 2.113 124 A HA 0.938 5.259 4.320 0.003 0.000 0.211 124 A C 0.759 177.692 177.584 -1.086 0.000 2.359 124 A CA 1.024 52.736 52.037 -0.541 0.000 1.274 124 A CB -0.068 18.783 19.000 -0.248 0.000 1.160 124 A HN 2.590 nan 8.150 nan 0.000 0.585 125 A N -0.657 121.652 122.820 -0.851 0.000 1.664 125 A HA 0.432 4.753 4.320 0.003 0.000 0.471 125 A C -2.814 174.676 177.584 -0.158 0.000 0.190 125 A CA -0.475 51.176 52.037 -0.643 0.000 0.302 125 A CB -1.873 16.795 19.000 -0.553 0.000 2.636 125 A HN 0.519 nan 8.150 nan 0.000 0.436 131 N N 3.116 121.172 118.700 -1.074 0.000 2.415 131 N HA 0.342 5.083 4.740 0.003 0.000 0.246 131 N C 0.615 175.834 175.510 -0.485 0.000 1.078 131 N CA -0.115 52.339 53.050 -0.992 0.000 0.942 131 N CB 1.344 38.737 38.487 -1.823 0.000 1.140 131 N HN 0.576 nan 8.380 nan 0.000 0.501 132 V N 2.373 122.142 119.914 -0.241 0.000 3.647 132 V HA 0.156 4.277 4.120 0.003 0.000 0.279 132 V C 1.890 177.947 176.094 -0.061 0.000 1.314 132 V CA 0.228 62.471 62.300 -0.095 0.000 1.125 132 V CB -0.762 31.021 31.823 -0.066 0.000 0.907 132 V HN 0.502 nan 8.190 nan 0.000 0.434 133 I N 1.142 121.669 120.570 -0.072 0.000 2.069 133 I HA -0.142 4.030 4.170 0.003 0.000 0.237 133 I C 0.111 176.238 176.117 0.018 0.000 1.053 133 I CA 2.197 63.511 61.300 0.024 0.000 1.311 133 I CB -1.574 36.480 38.000 0.090 0.000 1.030 133 I HN 0.347 nan 8.210 nan 0.000 0.398 134 P HA -0.158 nan 4.420 nan 0.000 0.215 134 P C 1.824 179.072 177.300 -0.087 0.000 1.153 134 P CA 2.105 65.179 63.100 -0.043 0.000 0.853 134 P CB -0.166 31.642 31.700 0.180 0.000 0.788 135 S N -0.276 115.410 115.700 -0.023 0.000 2.382 135 S HA -0.184 4.288 4.470 0.003 0.000 0.228 135 S C 2.037 176.596 174.600 -0.068 0.000 1.027 135 S CA 1.165 59.340 58.200 -0.041 0.000 0.991 135 S CB -1.009 62.189 63.200 -0.002 0.000 0.823 135 S HN 0.121 nan 8.310 nan 0.000 0.469 136 K N 0.137 120.501 120.400 -0.060 0.000 2.025 136 K HA -0.162 4.159 4.320 0.003 0.000 0.207 136 K C 2.154 178.696 176.600 -0.096 0.000 1.049 136 K CA 1.399 57.648 56.287 -0.062 0.000 0.933 136 K CB -0.409 32.070 32.500 -0.034 0.000 0.714 136 K HN 0.479 nan 8.250 nan 0.000 0.438 137 Y N 1.686 121.819 120.300 -0.277 0.000 2.242 137 Y HA -0.189 4.363 4.550 0.003 0.000 0.291 137 Y C 2.459 178.201 175.900 -0.263 0.000 1.137 137 Y CA 1.773 59.659 58.100 -0.357 0.000 1.181 137 Y CB -0.122 37.837 38.460 -0.835 0.000 0.989 137 Y HN 0.023 nan 8.280 nan 0.000 0.527 138 R N 0.317 120.676 120.500 -0.234 0.000 2.083 138 R HA -0.187 4.155 4.340 0.003 0.000 0.237 138 R C 1.605 177.775 176.300 -0.217 0.000 1.137 138 R CA 2.207 58.181 56.100 -0.210 0.000 0.951 138 R CB -0.471 29.752 30.300 -0.128 0.000 0.851 138 R HN 0.349 nan 8.270 nan 0.000 0.434 139 D N 0.409 120.708 120.400 -0.168 0.000 2.144 139 D HA -0.144 4.498 4.640 0.003 0.000 0.199 139 D C 1.796 178.005 176.300 -0.153 0.000 0.984 139 D CA 1.246 55.168 54.000 -0.131 0.000 0.834 139 D CB -0.164 40.581 40.800 -0.091 0.000 0.955 139 D HN 0.449 nan 8.370 nan 0.000 0.465 140 E N -0.055 120.024 120.200 -0.202 0.000 2.077 140 E HA -0.144 4.208 4.350 0.003 0.000 0.193 140 E C 2.040 178.497 176.600 -0.238 0.000 0.989 140 E CA 0.310 56.590 56.400 -0.199 0.000 0.800 140 E CB -0.036 29.537 29.700 -0.212 0.000 0.746 140 E HN 0.085 nan 8.360 nan 0.000 0.452 141 L N 0.807 121.806 121.223 -0.372 0.000 2.027 141 L HA -0.144 4.197 4.340 0.003 0.000 0.206 141 L C 2.234 179.002 176.870 -0.171 0.000 1.074 141 L CA 1.894 56.547 54.840 -0.310 0.000 0.745 141 L CB -0.713 41.087 42.059 -0.432 0.000 0.898 141 L HN 0.029 nan 8.230 nan 0.000 0.433 142 T N -0.094 114.369 114.554 -0.152 0.000 2.720 142 T HA -0.176 4.175 4.350 0.003 0.000 0.268 142 T C 1.896 176.550 174.700 -0.077 0.000 1.037 142 T CA 1.360 63.403 62.100 -0.096 0.000 1.144 142 T CB -0.501 68.316 68.868 -0.086 0.000 0.864 142 T HN 0.539 nan 8.240 nan 0.000 0.444 143 A N 1.608 124.378 122.820 -0.084 0.000 1.877 143 A HA -0.131 4.191 4.320 0.003 0.000 0.216 143 A C 2.252 179.803 177.584 -0.056 0.000 1.186 143 A CA 1.691 53.690 52.037 -0.064 0.000 0.620 143 A CB -0.452 18.509 19.000 -0.065 0.000 0.822 143 A HN 0.439 nan 8.150 nan 0.000 0.443 144 K N -0.629 119.731 120.400 -0.067 0.000 2.211 144 K HA 0.054 4.376 4.320 0.003 0.000 0.203 144 K C 1.723 178.299 176.600 -0.040 0.000 1.050 144 K CA 0.971 57.227 56.287 -0.051 0.000 0.945 144 K CB -0.266 32.200 32.500 -0.056 0.000 0.732 144 K HN 0.467 nan 8.250 nan 0.000 0.451 145 L N -0.167 121.028 121.223 -0.045 0.000 2.217 145 L HA -0.041 4.300 4.340 0.003 0.000 0.211 145 L C 1.523 178.378 176.870 -0.026 0.000 1.107 145 L CA 0.660 55.481 54.840 -0.032 0.000 0.783 145 L CB -0.790 41.248 42.059 -0.034 0.000 0.919 145 L HN 0.407 nan 8.230 nan 0.000 0.442 146 G N 1.506 110.288 108.800 -0.029 0.000 2.611 146 G HA2 -0.462 3.499 3.960 0.003 0.000 0.301 146 G HA3 -0.462 3.499 3.960 0.003 0.000 0.301 146 G C 0.879 175.767 174.900 -0.020 0.000 1.233 146 G CA 0.716 45.802 45.100 -0.024 0.000 0.993 146 G HN 0.456 nan 8.290 nan 0.000 0.553 147 K N 0.348 120.739 120.400 -0.015 0.000 2.160 147 K HA 0.146 4.468 4.320 0.003 0.000 0.206 147 K C 2.589 179.182 176.600 -0.012 0.000 1.047 147 K CA 2.459 58.738 56.287 -0.013 0.000 0.930 147 K CB -0.430 32.064 32.500 -0.010 0.000 0.720 147 K HN 1.217 nan 8.250 nan 0.000 0.450 148 A N 1.248 124.061 122.820 -0.012 0.000 2.172 148 A HA 0.117 4.438 4.320 0.003 0.000 0.216 148 A C 2.302 179.879 177.584 -0.012 0.000 1.154 148 A CA 1.191 53.222 52.037 -0.009 0.000 0.701 148 A CB -0.541 18.455 19.000 -0.007 0.000 0.789 148 A HN 0.502 nan 8.150 nan 0.000 0.465 149 A N 0.679 123.488 122.820 -0.018 0.000 2.067 149 A HA -0.039 4.283 4.320 0.003 0.000 0.217 149 A C 1.877 179.451 177.584 -0.017 0.000 1.156 149 A CA 1.140 53.165 52.037 -0.021 0.000 0.683 149 A CB -0.432 18.550 19.000 -0.031 0.000 0.808 149 A HN 0.784 nan 8.150 nan 0.000 0.455 150 E N 0.290 120.481 120.200 -0.014 0.000 2.153 150 E HA -0.179 4.173 4.350 0.003 0.000 0.194 150 E C 0.214 176.808 176.600 -0.009 0.000 0.988 150 E CA 1.297 57.690 56.400 -0.012 0.000 0.811 150 E CB -0.340 29.354 29.700 -0.010 0.000 0.746 150 E HN 0.543 nan 8.360 nan 0.000 0.466 151 N N 0.638 119.333 118.700 -0.008 0.000 2.389 151 N HA 0.275 5.016 4.740 0.003 0.000 0.260 151 N C -0.707 174.799 175.510 -0.007 0.000 1.191 151 N CA 0.040 53.086 53.050 -0.007 0.000 0.885 151 N CB 0.951 39.436 38.487 -0.005 0.000 1.162 151 N HN 0.196 nan 8.380 nan 0.000 0.512 152 I N 0.674 121.238 120.570 -0.009 0.000 2.436 152 I HA 0.165 4.337 4.170 0.003 0.000 0.289 152 I C -0.203 175.906 176.117 -0.012 0.000 1.010 152 I CA -0.383 60.911 61.300 -0.009 0.000 1.098 152 I CB 2.054 40.048 38.000 -0.009 0.000 1.266 152 I HN -0.206 nan 8.210 nan 0.000 0.434 153 T N 7.174 121.720 114.554 -0.013 0.000 2.738 153 T HA 0.438 4.790 4.350 0.003 0.000 0.298 153 T C -0.504 174.184 174.700 -0.021 0.000 0.962 153 T CA -0.254 61.837 62.100 -0.015 0.000 0.972 153 T CB 0.602 69.461 68.868 -0.015 0.000 0.928 153 T HN 0.170 nan 8.240 nan 0.000 0.474 154 L N 4.567 125.777 121.223 -0.021 0.000 2.329 154 L HA 0.557 4.899 4.340 0.003 0.000 0.279 154 L C -0.518 176.330 176.870 -0.036 0.000 1.014 154 L CA -0.366 54.459 54.840 -0.024 0.000 0.814 154 L CB 1.364 43.408 42.059 -0.024 0.000 1.257 154 L HN 0.539 nan 8.230 nan 0.000 0.424 155 N N 3.397 122.076 118.700 -0.035 0.000 2.346 155 N HA 0.657 5.399 4.740 0.003 0.000 0.289 155 N C -1.726 173.859 175.510 0.123 0.000 1.027 155 N CA -0.623 52.414 53.050 -0.022 0.000 0.864 155 N CB 2.402 40.834 38.487 -0.092 0.000 1.370 155 N HN 0.314 nan 8.380 nan 0.000 0.481 156 V N 1.460 121.431 119.914 0.095 0.000 2.588 156 V HA 0.849 4.970 4.120 0.003 0.000 0.304 156 V C -0.715 175.586 176.094 0.344 0.000 1.042 156 V CA -0.546 61.917 62.300 0.273 0.000 0.877 156 V CB 1.442 33.328 31.823 0.106 0.000 0.996 156 V HN 0.800 nan 8.190 nan 0.000 0.425 157 A N 2.982 126.120 122.820 0.531 0.000 2.520 157 A HA 0.851 5.173 4.320 0.003 0.000 0.298 157 A C -0.728 177.060 177.584 0.340 0.000 1.051 157 A CA -0.492 51.800 52.037 0.426 0.000 0.690 157 A CB 2.191 21.409 19.000 0.364 0.000 1.281 157 A HN 0.734 nan 8.150 nan 0.000 0.402 158 S N 0.607 116.509 115.700 0.337 0.000 2.549 158 S HA 0.829 5.301 4.470 0.003 0.000 0.297 158 S C -0.453 174.280 174.600 0.222 0.000 1.115 158 S CA -0.358 57.961 58.200 0.199 0.000 1.059 158 S CB 0.508 63.838 63.200 0.217 0.000 1.046 158 S HN 1.508 nan 8.310 nan 0.000 0.506 159 M N 2.009 121.706 119.600 0.162 0.000 2.470 159 M HA 0.647 5.129 4.480 0.003 0.000 0.285 159 M C -1.266 175.192 176.300 0.264 0.000 1.213 159 M CA -0.315 55.135 55.300 0.249 0.000 0.901 159 M CB 1.558 34.329 32.600 0.284 0.000 1.718 159 M HN 0.294 nan 8.290 nan 0.000 0.469 160 T N 0.994 115.747 114.554 0.333 0.000 2.879 160 T HA 0.560 4.911 4.350 0.003 0.000 0.290 160 T C 0.742 175.611 174.700 0.282 0.000 0.993 160 T CA -0.149 62.163 62.100 0.353 0.000 0.975 160 T CB 1.607 70.688 68.868 0.355 0.000 0.981 160 T HN 0.915 nan 8.240 nan 0.000 0.439 161 T N -1.255 113.344 114.554 0.075 0.000 3.040 161 T HA 0.262 4.614 4.350 0.003 0.000 0.252 161 T C 0.832 175.535 174.700 0.004 0.000 1.064 161 T CA -0.009 61.988 62.100 -0.171 0.000 1.110 161 T CB 0.298 68.823 68.868 -0.572 0.000 0.921 161 T HN 0.483 nan 8.240 nan 0.000 0.480 162 S N 0.011 115.741 115.700 0.049 0.000 2.720 162 S HA 0.423 4.895 4.470 0.003 0.000 0.278 162 S C 0.339 174.962 174.600 0.038 0.000 1.172 162 S CA -0.839 57.383 58.200 0.037 0.000 1.019 162 S CB 1.826 65.020 63.200 -0.010 0.000 1.049 162 S HN 0.328 nan 8.310 nan 0.000 0.483 163 K N 2.337 122.757 120.400 0.034 0.000 2.057 163 K HA -0.081 4.240 4.320 0.003 0.000 0.206 163 K C 1.898 178.333 176.600 -0.274 0.000 1.050 163 K CA 2.220 58.496 56.287 -0.018 0.000 0.935 163 K CB -0.367 32.146 32.500 0.022 0.000 0.715 163 K HN 0.798 nan 8.250 nan 0.000 0.439 164 T N -1.988 112.429 114.554 -0.229 0.000 2.904 164 T HA 0.040 4.391 4.350 0.003 0.000 0.267 164 T C 1.744 176.228 174.700 -0.361 0.000 1.059 164 T CA 0.823 62.738 62.100 -0.309 0.000 1.137 164 T CB -0.039 68.756 68.868 -0.121 0.000 0.879 164 T HN 0.183 nan 8.240 nan 0.000 0.467 165 A N 0.278 123.000 122.820 -0.162 0.000 2.307 165 A HA 0.563 4.885 4.320 0.003 0.000 0.218 165 A C 0.543 178.263 177.584 0.225 0.000 1.228 165 A CA -0.643 51.495 52.037 0.167 0.000 0.857 165 A CB -0.977 18.138 19.000 0.192 0.000 0.897 165 A HN 0.508 nan 8.150 nan 0.000 0.495 166 F N -0.569 119.374 119.950 -0.011 0.000 3.039 166 F HA -0.169 4.360 4.527 0.003 0.000 0.287 166 F C 0.637 175.925 175.800 -0.853 0.000 0.956 166 F CA 0.761 58.564 58.000 -0.329 0.000 0.971 166 F CB -2.300 36.537 39.000 -0.272 0.000 0.943 166 F HN 0.179 nan 8.300 nan 0.000 0.766 167 S N 0.531 116.021 115.700 -0.351 0.000 2.437 167 S HA 0.773 5.245 4.470 0.003 0.000 0.305 167 S C -0.582 173.931 174.600 -0.145 0.000 1.109 167 S CA -0.192 57.807 58.200 -0.334 0.000 1.099 167 S CB 1.036 64.189 63.200 -0.077 0.000 1.004 167 S HN 0.477 nan 8.310 nan 0.000 0.475 168 W N 2.554 123.905 121.300 0.085 0.000 2.926 168 W HA 0.461 5.123 4.660 0.003 0.000 0.361 168 W C -1.136 175.421 176.519 0.064 0.000 1.195 168 W CA -1.102 56.269 57.345 0.043 0.000 1.177 168 W CB -0.247 29.262 29.460 0.081 0.000 1.453 168 W HN 0.527 nan 8.180 nan 0.000 0.571 169 N N 0.816 119.740 118.700 0.375 0.000 2.468 169 N HA 0.036 4.778 4.740 0.003 0.000 0.265 169 N C 0.341 176.079 175.510 0.380 0.000 1.199 169 N CA 0.584 53.792 53.050 0.263 0.000 0.928 169 N CB 0.412 38.976 38.487 0.128 0.000 1.059 169 N HN 0.658 nan 8.380 nan 0.000 0.467 170 H N 1.558 120.755 119.070 0.211 0.000 3.058 170 H HA 0.146 4.704 4.556 0.003 0.000 0.266 170 H C -0.321 175.085 175.328 0.131 0.000 1.135 170 H CA -0.051 56.114 56.048 0.196 0.000 1.174 170 H CB 0.240 30.103 29.762 0.168 0.000 1.581 170 H HN 0.612 nan 8.280 nan 0.000 0.553 171 S N 1.315 117.135 115.700 0.200 0.000 2.572 171 S HA 0.222 4.693 4.470 0.003 0.000 0.279 171 S C -0.256 174.368 174.600 0.041 0.000 1.341 171 S CA -0.447 57.843 58.200 0.151 0.000 1.043 171 S CB 1.341 64.679 63.200 0.229 0.000 0.887 171 S HN 0.274 nan 8.310 nan 0.000 0.516 172 K N 2.318 122.730 120.400 0.020 0.000 2.575 172 K HA 0.589 4.910 4.320 0.003 0.000 0.236 172 K C -1.101 175.509 176.600 0.017 0.000 0.976 172 K CA 0.040 56.306 56.287 -0.036 0.000 0.985 172 K CB 1.026 33.457 32.500 -0.114 0.000 1.198 172 K HN 0.650 nan 8.250 nan 0.000 0.464 173 I N 2.586 123.171 120.570 0.025 0.000 2.730 173 I HA 0.473 4.645 4.170 0.003 0.000 0.298 173 I C -1.434 174.714 176.117 0.052 0.000 1.089 173 I CA -1.418 59.905 61.300 0.039 0.000 1.041 173 I CB 2.030 40.015 38.000 -0.026 0.000 1.235 173 I HN 0.279 nan 8.210 nan 0.000 0.423 174 L N 7.105 128.372 121.223 0.072 0.000 2.457 174 L HA 0.599 4.940 4.340 0.003 0.000 0.266 174 L C -1.399 175.524 176.870 0.088 0.000 0.979 174 L CA -0.353 54.536 54.840 0.081 0.000 0.857 174 L CB 1.563 43.673 42.059 0.084 0.000 1.213 174 L HN 0.322 nan 8.230 nan 0.000 0.418 175 V N 5.261 125.222 119.914 0.078 0.000 2.459 175 V HA 0.635 4.757 4.120 0.003 0.000 0.295 175 V C -0.249 175.895 176.094 0.083 0.000 1.029 175 V CA -0.738 61.609 62.300 0.078 0.000 0.874 175 V CB 1.777 33.627 31.823 0.045 0.000 0.985 175 V HN 0.465 nan 8.190 nan 0.000 0.438 176 V N 3.603 123.567 119.914 0.084 0.000 2.417 176 V HA 0.446 4.568 4.120 0.003 0.000 0.291 176 V C 0.246 176.389 176.094 0.081 0.000 1.024 176 V CA -0.403 61.944 62.300 0.077 0.000 0.861 176 V CB 1.302 33.165 31.823 0.068 0.000 0.985 176 V HN 0.998 nan 8.190 nan 0.000 0.436 177 D N 3.770 124.218 120.400 0.080 0.000 2.983 177 D HA -0.205 4.437 4.640 0.003 0.000 0.225 177 D C 1.466 177.834 176.300 0.112 0.000 1.174 177 D CA 1.615 55.659 54.000 0.074 0.000 0.831 177 D CB -1.153 39.678 40.800 0.050 0.000 1.104 177 D HN 1.386 nan 8.370 nan 0.000 0.421 178 G N -0.230 108.681 108.800 0.184 0.000 2.280 178 G HA2 -0.432 3.529 3.960 0.003 0.000 0.282 178 G HA3 -0.432 3.529 3.960 0.003 0.000 0.282 178 G C 0.888 175.886 174.900 0.163 0.000 1.000 178 G CA 1.367 46.626 45.100 0.264 0.000 0.751 178 G HN 0.541 nan 8.290 nan 0.000 0.515 179 Q N -0.966 118.898 119.800 0.106 0.000 2.442 179 Q HA 0.241 4.583 4.340 0.003 0.000 0.228 179 Q C 1.384 177.421 176.000 0.061 0.000 0.902 179 Q CA 0.856 56.703 55.803 0.073 0.000 0.933 179 Q CB 0.631 29.402 28.738 0.055 0.000 1.071 179 Q HN 0.733 nan 8.270 nan 0.000 0.562 180 S N -0.428 115.315 115.700 0.070 0.000 2.500 180 S HA 0.829 5.300 4.470 0.003 0.000 0.301 180 S C -0.819 173.837 174.600 0.094 0.000 1.092 180 S CA -0.747 57.495 58.200 0.070 0.000 1.030 180 S CB 2.214 65.455 63.200 0.067 0.000 1.031 180 S HN 0.161 nan 8.310 nan 0.000 0.483 181 A N 3.355 126.241 122.820 0.111 0.000 2.398 181 A HA 0.729 5.051 4.320 0.003 0.000 0.301 181 A C -1.009 176.689 177.584 0.190 0.000 1.041 181 A CA -0.832 51.309 52.037 0.172 0.000 0.711 181 A CB 0.997 20.168 19.000 0.284 0.000 1.240 181 A HN 0.899 nan 8.150 nan 0.000 0.420 182 L N 1.748 123.077 121.223 0.177 0.000 2.313 182 L HA 0.802 5.143 4.340 0.003 0.000 0.283 182 L C 0.143 177.121 176.870 0.180 0.000 1.013 182 L CA -0.391 54.555 54.840 0.176 0.000 0.816 182 L CB 1.932 44.069 42.059 0.129 0.000 1.236 182 L HN 0.765 nan 8.230 nan 0.000 0.419 183 T N 1.207 115.883 114.554 0.205 0.000 2.821 183 T HA 0.858 5.209 4.350 0.003 0.000 0.306 183 T C -0.424 174.346 174.700 0.116 0.000 1.313 183 T CA 0.308 62.501 62.100 0.155 0.000 1.012 183 T CB 2.158 71.146 68.868 0.199 0.000 1.298 183 T HN 0.975 nan 8.240 nan 0.000 0.502 184 G N 0.573 109.411 108.800 0.064 0.000 2.441 184 G HA2 0.386 4.348 3.960 0.003 0.000 0.222 184 G HA3 0.386 4.348 3.960 0.003 0.000 0.222 184 G C 0.554 175.486 174.900 0.053 0.000 1.254 184 G CA 0.366 45.499 45.100 0.054 0.000 0.959 184 G HN 1.199 nan 8.290 nan 0.000 0.474 185 G N -0.483 108.368 108.800 0.085 0.000 2.838 185 G HA2 0.379 4.340 3.960 0.003 0.000 0.210 185 G HA3 0.379 4.340 3.960 0.003 0.000 0.210 185 G C 0.717 175.685 174.900 0.114 0.000 1.153 185 G CA 0.048 45.229 45.100 0.135 0.000 0.778 185 G HN 0.605 nan 8.290 nan 0.000 0.539 186 I N 2.590 123.126 120.570 -0.056 0.000 2.494 186 I HA 0.067 4.239 4.170 0.003 0.000 0.289 186 I C -0.338 175.421 176.117 -0.596 0.000 1.106 186 I CA -0.512 60.575 61.300 -0.354 0.000 1.369 186 I CB 0.271 38.055 38.000 -0.360 0.000 1.410 186 I HN -0.044 nan 8.210 nan 0.000 0.523 187 N N 4.283 122.477 118.700 -0.844 0.000 2.530 187 N HA 0.118 4.860 4.740 0.003 0.000 0.277 187 N C -0.016 174.719 175.510 -1.291 0.000 1.168 187 N CA -0.123 52.239 53.050 -1.147 0.000 0.979 187 N CB 1.433 38.717 38.487 -2.005 0.000 1.141 187 N HN 0.437 nan 8.380 nan 0.000 0.459 188 S N 1.599 116.645 115.700 -1.091 0.000 3.697 188 S HA 0.139 4.611 4.470 0.003 0.000 0.207 188 S C -0.747 173.574 174.600 -0.466 0.000 1.459 188 S CA -0.462 56.868 58.200 -1.449 0.000 1.122 188 S CB -0.427 62.328 63.200 -0.743 0.000 1.311 188 S HN 0.368 nan 8.310 nan 0.000 0.487 189 W N 2.806 123.923 121.300 -0.304 0.000 2.296 189 W HA 0.347 5.008 4.660 0.001 0.000 0.316 189 W C 1.117 177.882 176.519 0.409 0.000 1.022 189 W CA -2.293 55.133 57.345 0.136 0.000 1.324 189 W CB 0.276 29.829 29.460 0.155 0.000 1.227 189 W HN 0.409 nan 8.180 nan 0.000 0.409 190 K N 0.464 121.193 120.400 0.549 0.000 2.097 190 K HA -0.157 4.165 4.320 0.003 0.000 0.205 190 K C 0.630 177.366 176.600 0.228 0.000 1.050 190 K CA 1.603 58.122 56.287 0.387 0.000 0.938 190 K CB 0.133 32.772 32.500 0.231 0.000 0.718 190 K HN 0.100 nan 8.250 nan 0.000 0.442 191 D N 1.244 121.748 120.400 0.174 0.000 2.224 191 D HA -0.107 4.534 4.640 0.003 0.000 0.205 191 D C 1.151 177.449 176.300 -0.003 0.000 0.965 191 D CA 1.024 55.053 54.000 0.049 0.000 0.852 191 D CB -0.049 40.761 40.800 0.018 0.000 0.947 191 D HN 0.320 nan 8.370 nan 0.000 0.494 192 D N -0.839 119.623 120.400 0.104 0.000 2.213 192 D HA -0.038 4.603 4.640 0.003 0.000 0.205 192 D C 1.511 177.647 176.300 -0.274 0.000 0.961 192 D CA 0.666 54.618 54.000 -0.080 0.000 0.853 192 D CB -0.016 40.819 40.800 0.057 0.000 0.967 192 D HN 0.305 nan 8.370 nan 0.000 0.496 193 Y N -0.543 119.785 120.300 0.046 0.000 2.524 193 Y HA 0.274 4.826 4.550 0.003 0.000 0.270 193 Y C 1.897 177.760 175.900 -0.062 0.000 1.094 193 Y CA 0.243 58.354 58.100 0.017 0.000 1.276 193 Y CB 0.665 39.244 38.460 0.199 0.000 1.130 193 Y HN -0.139 nan 8.280 nan 0.000 0.536 194 L N -1.575 119.694 121.223 0.077 0.000 2.919 194 L HA 0.189 4.530 4.340 0.003 0.000 0.169 194 L C 0.145 176.958 176.870 -0.095 0.000 1.228 194 L CA 0.037 54.853 54.840 -0.040 0.000 0.862 194 L CB -0.176 41.836 42.059 -0.078 0.000 1.313 194 L HN -0.223 nan 8.230 nan 0.000 0.526 195 D N 1.454 121.811 120.400 -0.073 0.000 2.608 195 D HA 0.183 4.825 4.640 0.003 0.000 0.224 195 D C -0.571 175.643 176.300 -0.144 0.000 1.123 195 D CA 0.521 54.466 54.000 -0.092 0.000 1.030 195 D CB 0.060 40.829 40.800 -0.052 0.000 1.093 195 D HN 0.090 nan 8.370 nan 0.000 0.497 196 T N -0.596 113.832 114.554 -0.210 0.000 3.087 196 T HA 0.193 4.544 4.350 0.003 0.000 0.351 196 T C 0.693 175.178 174.700 -0.359 0.000 1.520 196 T CA -0.453 61.450 62.100 -0.328 0.000 1.111 196 T CB 0.928 69.479 68.868 -0.529 0.000 1.353 196 T HN 0.050 nan 8.240 nan 0.000 0.481 197 T N 0.602 114.977 114.554 -0.298 0.000 3.144 197 T HA 0.175 4.527 4.350 0.003 0.000 0.249 197 T C 0.663 175.021 174.700 -0.571 0.000 1.089 197 T CA 0.177 62.081 62.100 -0.326 0.000 0.989 197 T CB -0.509 68.267 68.868 -0.154 0.000 0.992 197 T HN 0.778 nan 8.240 nan 0.000 0.540 198 H N -0.370 118.227 119.070 -0.788 0.000 2.439 198 H HA 0.407 4.965 4.556 0.002 0.000 0.230 198 H C -3.256 171.604 175.328 -0.780 0.000 1.420 198 H CA -3.071 52.258 56.048 -1.199 0.000 1.305 198 H CB -0.353 29.077 29.762 -0.554 0.000 1.667 198 H HN 0.146 nan 8.280 nan 0.000 0.515 199 P HA -0.038 nan 4.420 nan 0.000 0.265 199 P C 0.740 177.900 177.300 -0.233 0.000 1.193 199 P CA -0.164 62.653 63.100 -0.471 0.000 0.765 199 P CB 1.669 33.158 31.700 -0.352 0.000 0.823 200 V N 3.265 122.943 119.914 -0.394 0.000 2.673 200 V HA -0.008 4.113 4.120 0.003 0.000 0.303 200 V C 0.997 176.977 176.094 -0.191 0.000 1.046 200 V CA 0.692 62.726 62.300 -0.443 0.000 1.126 200 V CB 0.179 31.408 31.823 -0.989 0.000 0.934 200 V HN 0.558 nan 8.190 nan 0.000 0.487 201 S N 3.976 119.612 115.700 -0.107 0.000 2.457 201 S HA 0.546 5.018 4.470 0.003 0.000 0.289 201 S C -0.350 173.997 174.600 -0.422 0.000 1.163 201 S CA -0.471 57.655 58.200 -0.123 0.000 1.078 201 S CB 0.954 64.113 63.200 -0.069 0.000 0.987 201 S HN 0.889 nan 8.310 nan 0.000 0.482 202 D N 0.549 120.785 120.400 -0.274 0.000 2.768 202 D HA 0.604 5.246 4.640 0.003 0.000 0.327 202 D C -1.700 174.626 176.300 0.042 0.000 1.302 202 D CA -0.301 53.538 54.000 -0.269 0.000 0.897 202 D CB 2.028 42.923 40.800 0.159 0.000 1.420 202 D HN 0.375 nan 8.370 nan 0.000 0.494 203 V N 1.153 121.158 119.914 0.153 0.000 2.950 203 V HA 0.433 4.555 4.120 0.003 0.000 0.295 203 V C -1.820 174.364 176.094 0.150 0.000 1.297 203 V CA -0.558 61.861 62.300 0.199 0.000 0.962 203 V CB 2.064 34.069 31.823 0.303 0.000 1.081 203 V HN 0.538 nan 8.190 nan 0.000 0.432 204 D N 3.611 124.086 120.400 0.125 0.000 2.414 204 D HA 0.789 5.430 4.640 0.003 0.000 0.241 204 D C -0.750 175.662 176.300 0.187 0.000 1.008 204 D CA -0.141 53.939 54.000 0.133 0.000 1.001 204 D CB 1.999 42.861 40.800 0.104 0.000 1.277 204 D HN 0.666 nan 8.370 nan 0.000 0.538 205 L N -1.606 119.765 121.223 0.246 0.000 2.323 205 L HA 0.955 5.296 4.340 0.003 0.000 0.265 205 L C -1.008 176.037 176.870 0.291 0.000 1.012 205 L CA -1.330 53.727 54.840 0.362 0.000 0.820 205 L CB 1.447 43.795 42.059 0.483 0.000 1.334 205 L HN 0.305 nan 8.230 nan 0.000 0.427 206 A N 2.784 125.794 122.820 0.316 0.000 2.303 206 A HA 0.856 5.177 4.320 0.003 0.000 0.320 206 A C -0.834 176.842 177.584 0.152 0.000 1.192 206 A CA -0.415 51.752 52.037 0.217 0.000 0.821 206 A CB 0.634 19.756 19.000 0.204 0.000 1.188 206 A HN 1.140 nan 8.150 nan 0.000 0.492 207 L N 0.279 121.535 121.223 0.056 0.000 2.322 207 L HA 1.026 5.368 4.340 0.003 0.000 0.252 207 L C -0.096 176.758 176.870 -0.027 0.000 1.055 207 L CA -0.427 54.382 54.840 -0.052 0.000 0.849 207 L CB 1.484 43.405 42.059 -0.230 0.000 1.446 207 L HN 0.703 nan 8.230 nan 0.000 0.416 208 T N -2.634 111.889 114.554 -0.051 0.000 2.883 208 T HA 0.984 5.336 4.350 0.003 0.000 0.296 208 T C 0.031 174.702 174.700 -0.049 0.000 1.117 208 T CA -0.247 61.839 62.100 -0.025 0.000 1.006 208 T CB 1.276 70.145 68.868 0.001 0.000 1.191 208 T HN 2.339 nan 8.240 nan 0.000 0.508 209 G N 1.246 110.035 108.800 -0.018 0.000 2.343 209 G HA2 0.136 4.097 3.960 0.003 0.000 0.562 209 G HA3 0.136 4.097 3.960 0.003 0.000 0.562 209 G C -2.584 172.318 174.900 0.004 0.000 1.269 209 G CA -0.237 44.853 45.100 -0.017 0.000 1.011 209 G HN 0.632 nan 8.290 nan 0.000 0.498 210 P HA -0.091 nan 4.420 nan 0.000 0.217 210 P C 2.170 179.502 177.300 0.054 0.000 1.151 210 P CA 3.119 66.238 63.100 0.032 0.000 0.849 210 P CB -0.039 31.671 31.700 0.017 0.000 0.787 211 A N -0.414 122.421 122.820 0.024 0.000 2.070 211 A HA -0.083 4.238 4.320 0.003 0.000 0.220 211 A C 2.255 179.962 177.584 0.204 0.000 1.159 211 A CA 1.775 53.866 52.037 0.089 0.000 0.656 211 A CB -1.431 17.497 19.000 -0.119 0.000 0.800 211 A HN 0.215 nan 8.150 nan 0.000 0.453 212 A N -0.401 122.485 122.820 0.110 0.000 1.969 212 A HA 0.151 4.473 4.320 0.003 0.000 0.218 212 A C 2.344 179.981 177.584 0.089 0.000 1.169 212 A CA 1.708 53.833 52.037 0.147 0.000 0.635 212 A CB -1.204 17.852 19.000 0.095 0.000 0.810 212 A HN 0.683 nan 8.150 nan 0.000 0.445 213 G N -0.542 108.312 108.800 0.091 0.000 2.422 213 G HA2 -0.138 3.824 3.960 0.003 0.000 0.218 213 G HA3 -0.138 3.824 3.960 0.003 0.000 0.218 213 G C 1.769 176.654 174.900 -0.026 0.000 1.146 213 G CA 1.271 46.407 45.100 0.060 0.000 0.769 213 G HN 0.493 nan 8.290 nan 0.000 0.547 214 S N 1.260 117.019 115.700 0.098 0.000 2.370 214 S HA -0.071 4.401 4.470 0.003 0.000 0.226 214 S C 2.793 177.451 174.600 0.098 0.000 1.033 214 S CA 1.250 59.539 58.200 0.149 0.000 1.011 214 S CB -0.446 62.922 63.200 0.278 0.000 0.852 214 S HN 0.594 nan 8.310 nan 0.000 0.457 215 A N 1.531 124.384 122.820 0.056 0.000 1.933 215 A HA 0.046 4.367 4.320 0.003 0.000 0.218 215 A C 2.336 179.752 177.584 -0.279 0.000 1.175 215 A CA 1.755 53.605 52.037 -0.311 0.000 0.628 215 A CB -1.387 17.499 19.000 -0.190 0.000 0.814 215 A HN 0.529 nan 8.150 nan 0.000 0.444 216 G N -0.859 107.711 108.800 -0.384 0.000 2.408 216 G HA2 -0.185 3.777 3.960 0.003 0.000 0.217 216 G HA3 -0.185 3.777 3.960 0.003 0.000 0.217 216 G C 1.768 176.420 174.900 -0.414 0.000 1.150 216 G CA 0.786 45.473 45.100 -0.689 0.000 0.776 216 G HN 0.552 nan 8.290 nan 0.000 0.542 217 R N -1.199 119.149 120.500 -0.253 0.000 2.092 217 R HA -0.019 4.323 4.340 0.003 0.000 0.231 217 R C 2.235 178.548 176.300 0.022 0.000 1.119 217 R CA 0.984 57.082 56.100 -0.003 0.000 0.970 217 R CB -0.444 29.889 30.300 0.055 0.000 0.864 217 R HN 0.489 nan 8.270 nan 0.000 0.440 218 Y N 1.479 121.720 120.300 -0.100 0.000 2.145 218 Y HA -0.203 4.349 4.550 0.002 0.000 0.286 218 Y C 1.862 177.728 175.900 -0.056 0.000 1.145 218 Y CA 1.535 59.581 58.100 -0.091 0.000 1.148 218 Y CB -0.178 38.140 38.460 -0.237 0.000 0.981 218 Y HN -0.049 nan 8.280 nan 0.000 0.507 219 L N -0.379 120.779 121.223 -0.108 0.000 2.093 219 L HA -0.191 4.150 4.340 0.003 0.000 0.208 219 L C 2.019 178.966 176.870 0.129 0.000 1.085 219 L CA 1.319 56.159 54.840 0.000 0.000 0.755 219 L CB -0.564 41.571 42.059 0.127 0.000 0.904 219 L HN 0.153 nan 8.230 nan 0.000 0.435 220 D N -0.455 120.002 120.400 0.096 0.000 2.144 220 D HA -0.155 4.487 4.640 0.003 0.000 0.199 220 D C 2.166 178.523 176.300 0.095 0.000 0.984 220 D CA 1.542 55.627 54.000 0.140 0.000 0.834 220 D CB -0.182 40.688 40.800 0.117 0.000 0.955 220 D HN 0.225 nan 8.370 nan 0.000 0.465 221 T N 1.070 115.613 114.554 -0.018 0.000 2.684 221 T HA -0.117 4.235 4.350 0.003 0.000 0.267 221 T C 2.160 176.836 174.700 -0.040 0.000 1.036 221 T CA 0.691 62.761 62.100 -0.051 0.000 1.148 221 T CB -0.294 68.493 68.868 -0.135 0.000 0.863 221 T HN 0.158 nan 8.240 nan 0.000 0.436 222 L N -1.391 119.735 121.223 -0.161 0.000 2.046 222 L HA -0.068 4.273 4.340 0.003 0.000 0.208 222 L C 2.438 179.318 176.870 0.016 0.000 1.077 222 L CA 1.482 56.243 54.840 -0.132 0.000 0.747 222 L CB -0.515 41.375 42.059 -0.282 0.000 0.896 222 L HN 0.378 nan 8.230 nan 0.000 0.432 223 W N 0.037 121.366 121.300 0.049 0.000 2.518 223 W HA -0.087 4.575 4.660 0.003 0.000 0.273 223 W C 2.652 179.207 176.519 0.060 0.000 1.247 223 W CA 0.972 58.366 57.345 0.083 0.000 1.288 223 W CB -0.312 29.187 29.460 0.065 0.000 1.107 223 W HN -0.005 nan 8.180 nan 0.000 0.586 224 T N -0.597 114.116 114.554 0.265 0.000 2.708 224 T HA -0.290 4.062 4.350 0.003 0.000 0.266 224 T C 1.188 175.962 174.700 0.124 0.000 1.037 224 T CA 1.706 63.900 62.100 0.156 0.000 1.146 224 T CB -0.707 68.230 68.868 0.115 0.000 0.865 224 T HN 0.353 nan 8.240 nan 0.000 0.435 225 W N 1.629 122.926 121.300 -0.005 0.000 2.358 225 W HA -0.173 4.489 4.660 0.003 0.000 0.303 225 W C 2.292 178.787 176.519 -0.041 0.000 1.208 225 W CA 1.525 58.851 57.345 -0.031 0.000 1.274 225 W CB -0.576 28.855 29.460 -0.049 0.000 1.138 225 W HN 0.101 nan 8.180 nan 0.000 0.515 226 T N -0.282 114.330 114.554 0.096 0.000 2.777 226 T HA -0.231 4.120 4.350 0.003 0.000 0.266 226 T C 1.733 176.302 174.700 -0.217 0.000 1.040 226 T CA 1.673 63.708 62.100 -0.109 0.000 1.141 226 T CB -0.911 67.886 68.868 -0.118 0.000 0.868 226 T HN 0.213 nan 8.240 nan 0.000 0.444 227 c N 1.308 119.866 118.600 -0.069 0.000 2.446 227 c HA -0.037 4.535 4.570 0.003 0.000 0.277 227 c C 2.896 176.846 174.090 -0.233 0.000 1.275 227 c CA 0.409 56.657 56.329 -0.134 0.000 1.727 227 c CB -1.112 41.380 42.510 -0.029 0.000 2.010 227 c HN 0.597 nan 8.230 nan 0.000 0.486 228 Q N 0.505 120.158 119.800 -0.245 0.000 2.197 228 Q HA -0.130 4.212 4.340 0.003 0.000 0.207 228 Q C 1.255 177.022 176.000 -0.388 0.000 0.984 228 Q CA 1.155 56.786 55.803 -0.287 0.000 0.869 228 Q CB -0.135 28.433 28.738 -0.284 0.000 0.906 228 Q HN 0.699 nan 8.270 nan 0.000 0.426 229 N N 0.265 118.622 118.700 -0.570 0.000 2.238 229 N HA 0.006 4.747 4.740 0.003 0.000 0.222 229 N C 0.796 176.059 175.510 -0.411 0.000 1.133 229 N CA 0.055 52.749 53.050 -0.593 0.000 0.854 229 N CB 0.455 38.296 38.487 -1.077 0.000 1.041 229 N HN 0.325 nan 8.380 nan 0.000 0.510 230 K N -0.152 120.050 120.400 -0.331 0.000 2.211 230 K HA 0.081 4.403 4.320 0.003 0.000 0.203 230 K C 1.115 177.584 176.600 -0.217 0.000 1.050 230 K CA 1.073 57.206 56.287 -0.257 0.000 0.945 230 K CB 0.057 32.357 32.500 -0.333 0.000 0.732 230 K HN -0.184 nan 8.250 nan 0.000 0.451 231 S N 0.854 116.427 115.700 -0.213 0.000 2.575 231 S HA 0.064 4.535 4.470 0.003 0.000 0.215 231 S C 0.107 174.581 174.600 -0.210 0.000 0.966 231 S CA -0.404 57.688 58.200 -0.181 0.000 0.911 231 S CB -0.155 62.963 63.200 -0.137 0.000 0.780 231 S HN 0.322 nan 8.310 nan 0.000 0.514 232 N N 2.470 121.023 118.700 -0.245 0.000 2.521 232 N HA 0.167 4.908 4.740 0.003 0.000 0.236 232 N C 1.208 176.515 175.510 -0.338 0.000 1.067 232 N CA -0.067 52.845 53.050 -0.231 0.000 0.939 232 N CB 0.608 38.978 38.487 -0.196 0.000 1.201 232 N HN 0.403 nan 8.380 nan 0.000 0.511 233 I N 0.853 121.175 120.570 -0.414 0.000 2.335 233 I HA -0.200 3.972 4.170 0.003 0.000 0.251 233 I C 1.904 177.782 176.117 -0.397 0.000 1.129 233 I CA 1.223 62.063 61.300 -0.767 0.000 1.402 233 I CB -0.185 37.474 38.000 -0.569 0.000 1.069 233 I HN 0.247 nan 8.210 nan 0.000 0.424 234 A N 0.829 123.585 122.820 -0.107 0.000 1.978 234 A HA -0.130 4.192 4.320 0.003 0.000 0.220 234 A C 2.391 180.040 177.584 0.108 0.000 1.170 234 A CA 2.299 54.375 52.037 0.064 0.000 0.636 234 A CB -0.608 18.426 19.000 0.058 0.000 0.810 234 A HN 0.609 nan 8.150 nan 0.000 0.448 235 S N -2.264 113.447 115.700 0.019 0.000 2.591 235 S HA 0.324 4.796 4.470 0.003 0.000 0.235 235 S C 0.248 174.923 174.600 0.125 0.000 1.074 235 S CA 0.404 58.688 58.200 0.141 0.000 0.925 235 S CB 0.500 63.761 63.200 0.102 0.000 0.818 235 S HN 0.184 nan 8.310 nan 0.000 0.535 236 V N 1.490 121.334 119.914 -0.115 0.000 2.686 236 V HA 0.439 4.560 4.120 0.003 0.000 0.306 236 V C -2.004 173.907 176.094 -0.305 0.000 1.065 236 V CA -0.788 61.471 62.300 -0.069 0.000 0.894 236 V CB 1.726 33.483 31.823 -0.110 0.000 1.004 236 V HN 0.485 nan 8.190 nan 0.000 0.424 237 W N 4.702 126.093 121.300 0.151 0.000 2.411 237 W HA 0.716 5.377 4.660 0.002 0.000 0.317 237 W C -0.743 175.924 176.519 0.247 0.000 1.030 237 W CA -0.466 56.981 57.345 0.170 0.000 1.239 237 W CB 1.680 31.219 29.460 0.132 0.000 1.304 237 W HN 0.517 nan 8.180 nan 0.000 0.437 238 F N 2.980 123.080 119.950 0.250 0.000 2.551 238 F HA 0.873 5.401 4.527 0.002 0.000 0.316 238 F C -0.748 175.175 175.800 0.205 0.000 1.089 238 F CA -1.149 56.986 58.000 0.225 0.000 0.915 238 F CB 1.352 40.446 39.000 0.156 0.000 1.186 238 F HN 0.380 nan 8.300 nan 0.000 0.456 239 A N 3.809 126.130 122.820 -0.832 0.000 2.488 239 A HA 0.935 5.256 4.320 0.003 0.000 0.298 239 A C -1.807 175.292 177.584 -0.808 0.000 1.044 239 A CA -0.137 51.550 52.037 -0.583 0.000 0.693 239 A CB 1.170 20.055 19.000 -0.192 0.000 1.272 239 A HN 1.562 nan 8.150 nan 0.000 0.402 240 A N 0.823 123.366 122.820 -0.462 0.000 2.527 240 A HA 0.892 5.213 4.320 0.003 0.000 0.293 240 A C 0.225 177.755 177.584 -0.090 0.000 1.117 240 A CA 0.085 51.979 52.037 -0.238 0.000 0.723 240 A CB 1.036 20.017 19.000 -0.033 0.000 1.313 240 A HN 2.147 nan 8.150 nan 0.000 0.411 241 S N 0.382 116.052 115.700 -0.051 0.000 2.592 241 S HA 0.574 5.045 4.470 0.003 0.000 0.271 241 S C 1.065 175.660 174.600 -0.008 0.000 1.326 241 S CA 0.288 58.468 58.200 -0.032 0.000 1.024 241 S CB 0.545 63.728 63.200 -0.029 0.000 0.921 241 S HN 2.674 nan 8.310 nan 0.000 0.527 242 G N 2.631 111.427 108.800 -0.007 0.000 2.627 242 G HA2 -0.354 3.608 3.960 0.003 0.000 0.312 242 G HA3 -0.354 3.608 3.960 0.003 0.000 0.312 242 G C 0.494 175.405 174.900 0.018 0.000 1.299 242 G CA 0.532 45.634 45.100 0.004 0.000 0.989 242 G HN 0.801 nan 8.290 nan 0.000 0.547 243 N N 1.828 120.541 118.700 0.021 0.000 2.412 243 N HA 0.326 5.068 4.740 0.003 0.000 0.184 243 N C 1.190 176.728 175.510 0.047 0.000 1.101 243 N CA 0.881 53.949 53.050 0.030 0.000 0.881 243 N CB -0.109 38.391 38.487 0.021 0.000 0.969 243 N HN 0.979 nan 8.380 nan 0.000 0.459 244 A N 0.842 123.692 122.820 0.050 0.000 2.531 244 A HA 0.446 4.768 4.320 0.003 0.000 0.236 244 A C 1.070 178.727 177.584 0.123 0.000 1.062 244 A CA 0.241 52.317 52.037 0.066 0.000 0.760 244 A CB -0.049 18.983 19.000 0.053 0.000 0.995 244 A HN 0.215 nan 8.150 nan 0.000 0.501 245 G N -0.542 108.315 108.800 0.095 0.000 2.557 245 G HA2 0.408 4.369 3.960 0.003 0.000 0.292 245 G HA3 0.408 4.369 3.960 0.003 0.000 0.292 245 G C 0.165 175.150 174.900 0.143 0.000 1.237 245 G CA -0.253 44.906 45.100 0.100 0.000 0.978 245 G HN 1.044 nan 8.290 nan 0.000 0.498 246 c N 0.144 118.730 118.600 -0.025 0.000 2.657 246 c HA 0.406 4.977 4.570 0.003 0.000 0.420 246 c C 0.816 174.877 174.090 -0.048 0.000 1.323 246 c CA -0.075 56.184 56.329 -0.115 0.000 1.894 246 c CB -1.056 41.171 42.510 -0.473 0.000 2.681 246 c HN 0.536 nan 8.230 nan 0.000 0.613 247 M N 8.651 128.208 119.600 -0.072 0.000 2.480 247 M HA 0.230 4.712 4.480 0.003 0.000 0.320 247 M C -1.381 174.868 176.300 -0.084 0.000 1.141 247 M CA -1.385 53.849 55.300 -0.110 0.000 1.102 247 M CB 1.281 33.772 32.600 -0.181 0.000 1.249 247 M HN 0.585 nan 8.290 nan 0.000 0.446 248 P HA -0.093 nan 4.420 nan 0.000 0.218 248 P C 0.674 178.026 177.300 0.086 0.000 1.149 248 P CA 1.454 64.617 63.100 0.106 0.000 0.817 248 P CB -0.055 31.687 31.700 0.070 0.000 0.785 249 T N -4.999 109.572 114.554 0.028 0.000 3.374 249 T HA 0.321 4.672 4.350 0.003 0.000 0.267 249 T C 1.198 175.901 174.700 0.004 0.000 0.996 249 T CA -0.466 61.653 62.100 0.033 0.000 0.977 249 T CB -0.688 68.196 68.868 0.027 0.000 1.149 249 T HN -0.138 nan 8.240 nan 0.000 0.517 250 M N 0.893 120.475 119.600 -0.031 0.000 2.089 250 M HA -0.247 4.234 4.480 0.003 0.000 0.257 250 M C 2.144 178.439 176.300 -0.009 0.000 1.071 250 M CA 2.257 57.529 55.300 -0.046 0.000 1.096 250 M CB -0.326 32.214 32.600 -0.101 0.000 1.330 250 M HN 0.643 nan 8.290 nan 0.000 0.403 251 H N 0.128 119.181 119.070 -0.028 0.000 2.293 251 H HA -0.158 4.400 4.556 0.003 0.000 0.300 251 H C 2.059 177.387 175.328 -0.001 0.000 1.082 251 H CA 2.567 58.611 56.048 -0.006 0.000 1.308 251 H CB -0.209 29.560 29.762 0.012 0.000 1.375 251 H HN 0.358 nan 8.280 nan 0.000 0.495 252 K N -0.230 120.133 120.400 -0.062 0.000 2.074 252 K HA -0.177 4.145 4.320 0.003 0.000 0.209 252 K C 1.199 177.734 176.600 -0.109 0.000 1.048 252 K CA 2.071 58.310 56.287 -0.080 0.000 0.926 252 K CB -0.025 32.482 32.500 0.011 0.000 0.713 252 K HN 0.407 nan 8.250 nan 0.000 0.444 253 D N -0.955 119.397 120.400 -0.080 0.000 2.289 253 D HA -0.040 4.602 4.640 0.003 0.000 0.207 253 D C 1.309 177.561 176.300 -0.080 0.000 0.966 253 D CA 1.069 55.030 54.000 -0.064 0.000 0.868 253 D CB 0.337 41.111 40.800 -0.044 0.000 0.943 253 D HN 0.283 nan 8.370 nan 0.000 0.514 254 T N -0.221 114.266 114.554 -0.111 0.000 3.026 254 T HA 0.101 4.453 4.350 0.003 0.000 0.245 254 T C 0.745 175.373 174.700 -0.119 0.000 1.004 254 T CA -0.208 61.836 62.100 -0.094 0.000 1.069 254 T CB 0.607 69.433 68.868 -0.070 0.000 1.005 254 T HN -0.037 nan 8.240 nan 0.000 0.472 255 N N 2.268 120.836 118.700 -0.219 0.000 2.466 255 N HA 0.408 5.150 4.740 0.003 0.000 0.294 255 N C -2.917 172.472 175.510 -0.202 0.000 1.129 255 N CA -1.728 51.191 53.050 -0.219 0.000 0.931 255 N CB 0.803 39.111 38.487 -0.299 0.000 1.193 255 N HN 0.067 nan 8.380 nan 0.000 0.500 256 P HA 0.072 nan 4.420 nan 0.000 0.268 256 P C 0.670 177.941 177.300 -0.049 0.000 1.204 256 P CA -0.077 62.986 63.100 -0.062 0.000 0.768 256 P CB 1.193 32.879 31.700 -0.024 0.000 0.842 257 K N 3.026 123.405 120.400 -0.035 0.000 2.057 257 K HA -0.091 4.230 4.320 0.003 0.000 0.207 257 K C 0.771 177.387 176.600 0.027 0.000 1.049 257 K CA 1.086 57.375 56.287 0.002 0.000 0.931 257 K CB -0.245 32.254 32.500 -0.002 0.000 0.714 257 K HN 0.528 nan 8.250 nan 0.000 0.440 258 A N 2.103 124.930 122.820 0.012 0.000 2.990 258 A HA 0.207 4.528 4.320 0.003 0.000 0.282 258 A C -0.443 177.155 177.584 0.022 0.000 1.688 258 A CA -0.244 51.802 52.037 0.016 0.000 1.391 258 A CB -0.108 18.895 19.000 0.006 0.000 1.112 258 A HN 0.236 nan 8.150 nan 0.000 0.588 259 S N 2.740 118.465 115.700 0.042 0.000 2.558 259 S HA 0.249 4.721 4.470 0.003 0.000 0.288 259 S C -2.133 172.484 174.600 0.027 0.000 1.318 259 S CA -0.336 57.892 58.200 0.046 0.000 1.056 259 S CB 0.021 63.265 63.200 0.073 0.000 0.853 259 S HN 0.585 nan 8.310 nan 0.000 0.505 260 P HA 0.251 nan 4.420 nan 0.000 0.268 260 P C -0.784 176.521 177.300 0.009 0.000 1.205 260 P CA -0.310 62.797 63.100 0.013 0.000 0.771 260 P CB 0.324 32.032 31.700 0.013 0.000 0.858 261 A N 2.323 125.144 122.820 0.003 0.000 2.407 261 A HA 0.424 4.745 4.320 0.003 0.000 0.248 261 A C 1.074 178.655 177.584 -0.006 0.000 1.082 261 A CA 0.539 52.573 52.037 -0.005 0.000 0.785 261 A CB -0.274 18.722 19.000 -0.007 0.000 1.020 261 A HN 0.666 nan 8.150 nan 0.000 0.489 262 T N -1.483 113.063 114.554 -0.014 0.000 3.009 262 T HA 0.543 4.895 4.350 0.003 0.000 0.267 262 T C 0.667 175.355 174.700 -0.020 0.000 0.942 262 T CA 0.707 62.799 62.100 -0.013 0.000 0.883 262 T CB 0.021 68.881 68.868 -0.013 0.000 1.192 262 T HN 1.773 nan 8.240 nan 0.000 0.524 263 G N 1.848 110.631 108.800 -0.029 0.000 2.578 263 G HA2 0.439 4.400 3.960 0.003 0.000 0.302 263 G HA3 0.439 4.400 3.960 0.003 0.000 0.302 263 G C -1.275 173.602 174.900 -0.038 0.000 1.243 263 G CA -0.183 44.895 45.100 -0.035 0.000 0.843 263 G HN 0.232 nan 8.290 nan 0.000 0.486 264 N N -0.918 117.754 118.700 -0.046 0.000 2.291 264 N HA 0.220 4.961 4.740 0.003 0.000 0.244 264 N C -0.446 175.028 175.510 -0.060 0.000 1.216 264 N CA -0.181 52.844 53.050 -0.043 0.000 0.879 264 N CB 1.070 39.539 38.487 -0.031 0.000 1.167 264 N HN 0.331 nan 8.380 nan 0.000 0.515 265 V N 2.802 122.664 119.914 -0.086 0.000 2.432 265 V HA 0.391 4.512 4.120 0.003 0.000 0.271 265 V C -2.058 173.968 176.094 -0.115 0.000 1.046 265 V CA -1.369 60.860 62.300 -0.118 0.000 0.945 265 V CB 1.256 32.974 31.823 -0.174 0.000 0.992 265 V HN 0.198 nan 8.190 nan 0.000 0.471 266 P HA 0.436 nan 4.420 nan 0.000 0.285 266 P C -1.065 176.164 177.300 -0.118 0.000 1.259 266 P CA -0.250 62.799 63.100 -0.086 0.000 0.794 266 P CB 1.870 33.535 31.700 -0.058 0.000 0.940 267 V N 4.479 124.341 119.914 -0.088 0.000 2.888 267 V HA 0.409 4.530 4.120 0.003 0.000 0.309 267 V C 0.113 176.212 176.094 0.009 0.000 1.114 267 V CA -0.636 61.612 62.300 -0.088 0.000 0.940 267 V CB 2.413 34.149 31.823 -0.145 0.000 1.021 267 V HN 0.396 nan 8.190 nan 0.000 0.426 268 I N 3.316 123.907 120.570 0.034 0.000 2.354 268 I HA 0.614 4.786 4.170 0.003 0.000 0.286 268 I C 0.566 176.755 176.117 0.120 0.000 1.007 268 I CA -0.502 60.862 61.300 0.108 0.000 1.167 268 I CB 1.682 39.738 38.000 0.094 0.000 1.320 268 I HN 0.738 nan 8.210 nan 0.000 0.458 269 A N 6.409 129.333 122.820 0.174 0.000 2.409 269 A HA 0.575 4.896 4.320 0.003 0.000 0.262 269 A C -0.497 177.059 177.584 -0.046 0.000 1.113 269 A CA -0.183 51.857 52.037 0.005 0.000 0.790 269 A CB 0.856 20.001 19.000 0.241 0.000 1.046 269 A HN 0.533 nan 8.150 nan 0.000 0.496 270 V N 2.696 122.399 119.914 -0.352 0.000 2.777 270 V HA 0.771 4.892 4.120 0.003 0.000 0.306 270 V C 0.230 176.129 176.094 -0.326 0.000 1.112 270 V CA 0.538 62.746 62.300 -0.154 0.000 0.917 270 V CB 1.951 33.733 31.823 -0.069 0.000 1.018 270 V HN 1.458 nan 8.190 nan 0.000 0.426 271 G N 3.449 112.191 108.800 -0.096 0.000 3.211 271 G HA2 0.898 4.860 3.960 0.003 0.000 0.262 271 G HA3 0.898 4.860 3.960 0.003 0.000 0.262 271 G C -0.321 174.608 174.900 0.049 0.000 1.352 271 G CA -0.430 44.606 45.100 -0.107 0.000 1.004 271 G HN 1.419 nan 8.290 nan 0.000 0.559 272 G N -1.550 107.335 108.800 0.142 0.000 2.696 272 G HA2 0.491 4.452 3.960 0.003 0.000 0.295 272 G HA3 0.491 4.452 3.960 0.003 0.000 0.295 272 G C -0.209 174.787 174.900 0.160 0.000 1.398 272 G CA -0.614 44.544 45.100 0.096 0.000 0.920 272 G HN 0.522 nan 8.290 nan 0.000 0.492 273 L N 1.568 122.806 121.223 0.026 0.000 2.667 273 L HA 0.297 4.639 4.340 0.003 0.000 0.232 273 L C 1.854 178.676 176.870 -0.081 0.000 1.138 273 L CA 0.546 55.371 54.840 -0.025 0.000 0.921 273 L CB -0.397 41.628 42.059 -0.056 0.000 1.180 273 L HN 1.063 nan 8.230 nan 0.000 0.487 274 G N 0.828 109.598 108.800 -0.050 0.000 2.583 274 G HA2 -0.290 3.672 3.960 0.003 0.000 0.292 274 G HA3 -0.290 3.672 3.960 0.003 0.000 0.292 274 G C -0.180 174.744 174.900 0.040 0.000 1.203 274 G CA -0.056 45.065 45.100 0.034 0.000 0.987 274 G HN 0.012 nan 8.290 nan 0.000 0.554 275 V N 0.356 120.286 119.914 0.026 0.000 2.709 275 V HA 0.690 4.811 4.120 0.003 0.000 0.308 275 V C 1.100 177.144 176.094 -0.084 0.000 1.062 275 V CA 1.073 63.375 62.300 0.004 0.000 0.901 275 V CB 0.912 32.760 31.823 0.041 0.000 1.003 275 V HN 2.838 nan 8.190 nan 0.000 0.425 276 G N 3.414 112.161 108.800 -0.089 0.000 2.179 276 G HA2 -0.189 3.772 3.960 0.003 0.000 0.220 276 G HA3 -0.189 3.772 3.960 0.003 0.000 0.220 276 G C 0.487 175.286 174.900 -0.169 0.000 0.990 276 G CA 0.403 45.450 45.100 -0.089 0.000 0.646 276 G HN 0.580 nan 8.290 nan 0.000 0.517 277 I N -0.324 120.072 120.570 -0.290 0.000 2.685 277 I HA 0.349 4.521 4.170 0.003 0.000 0.251 277 I C 1.037 177.138 176.117 -0.027 0.000 1.102 277 I CA 1.037 62.137 61.300 -0.333 0.000 1.442 277 I CB 0.365 38.073 38.000 -0.486 0.000 1.194 277 I HN 0.086 nan 8.210 nan 0.000 0.448 278 K N 1.131 121.505 120.400 -0.044 0.000 2.550 278 K HA 0.107 4.428 4.320 0.003 0.000 0.252 278 K C -0.562 176.029 176.600 -0.016 0.000 0.943 278 K CA -0.380 55.907 56.287 0.000 0.000 0.806 278 K CB 1.598 34.101 32.500 0.005 0.000 1.289 278 K HN 0.062 nan 8.250 nan 0.000 0.435 279 D N 2.441 122.842 120.400 0.001 0.000 2.305 279 D HA -0.000 4.641 4.640 0.003 0.000 0.206 279 D C 0.445 176.746 176.300 0.002 0.000 0.974 279 D CA 0.223 54.222 54.000 -0.002 0.000 0.871 279 D CB 0.756 41.557 40.800 0.003 0.000 0.947 279 D HN 0.114 nan 8.370 nan 0.000 0.516 280 V N 0.474 120.392 119.914 0.007 0.000 3.225 280 V HA 0.193 4.315 4.120 0.003 0.000 0.293 280 V C -2.124 173.984 176.094 0.022 0.000 1.405 280 V CA -0.904 61.406 62.300 0.016 0.000 1.038 280 V CB 2.577 34.416 31.823 0.026 0.000 1.123 280 V HN -0.030 nan 8.190 nan 0.000 0.447 281 D N 5.405 125.824 120.400 0.032 0.000 2.380 281 D HA 0.493 5.135 4.640 0.003 0.000 0.230 281 D C -1.733 174.595 176.300 0.046 0.000 1.154 281 D CA -2.136 51.889 54.000 0.042 0.000 0.859 281 D CB 2.085 42.916 40.800 0.052 0.000 1.045 281 D HN 0.317 nan 8.370 nan 0.000 0.495 282 P HA -0.093 nan 4.420 nan 0.000 0.222 282 P C 0.851 178.176 177.300 0.042 0.000 1.147 282 P CA 0.710 63.832 63.100 0.037 0.000 0.790 282 P CB 0.312 32.030 31.700 0.029 0.000 0.780 283 K N -0.522 119.906 120.400 0.047 0.000 2.366 283 K HA 0.080 4.401 4.320 0.003 0.000 0.198 283 K C 1.033 177.671 176.600 0.064 0.000 1.044 283 K CA 0.299 56.616 56.287 0.051 0.000 0.973 283 K CB -0.680 31.851 32.500 0.052 0.000 0.767 283 K HN 0.081 nan 8.250 nan 0.000 0.475 284 S N 1.496 117.241 115.700 0.074 0.000 2.549 284 S HA 0.081 4.552 4.470 0.003 0.000 0.279 284 S C 0.794 175.456 174.600 0.102 0.000 1.321 284 S CA -0.141 58.118 58.200 0.098 0.000 1.054 284 S CB 0.478 63.748 63.200 0.115 0.000 0.899 284 S HN 0.427 nan 8.310 nan 0.000 0.497 285 T N 2.954 117.578 114.554 0.117 0.000 3.228 285 T HA 0.268 4.619 4.350 0.003 0.000 0.278 285 T C 0.016 174.800 174.700 0.140 0.000 1.014 285 T CA -0.482 61.678 62.100 0.100 0.000 0.904 285 T CB -0.482 68.426 68.868 0.067 0.000 1.110 285 T HN 0.457 nan 8.240 nan 0.000 0.541 286 F N 3.722 123.673 119.950 0.002 0.000 2.578 286 F HA 0.451 4.980 4.527 0.002 0.000 0.381 286 F C 0.201 175.998 175.800 -0.005 0.000 1.069 286 F CA -0.966 57.031 58.000 -0.006 0.000 1.231 286 F CB 0.348 39.341 39.000 -0.012 0.000 1.086 286 F HN 0.024 nan 8.300 nan 0.000 0.564 287 R N 7.117 127.319 120.500 -0.497 0.000 2.721 287 R HA 0.272 4.614 4.340 0.003 0.000 0.272 287 R C -2.676 173.255 176.300 -0.615 0.000 1.721 287 R CA -1.380 54.412 56.100 -0.513 0.000 1.325 287 R CB 0.662 30.833 30.300 -0.215 0.000 1.271 287 R HN 0.495 nan 8.270 nan 0.000 0.556 288 P HA 0.274 nan 4.420 nan 0.000 0.278 288 P C -0.615 176.525 177.300 -0.267 0.000 1.258 288 P CA -0.519 62.253 63.100 -0.547 0.000 0.811 288 P CB 0.994 32.365 31.700 -0.548 0.000 1.063 289 D N 0.359 120.672 120.400 -0.145 0.000 2.383 289 D HA 0.188 4.830 4.640 0.003 0.000 0.252 289 D C 0.663 176.923 176.300 -0.067 0.000 1.166 289 D CA 0.062 54.009 54.000 -0.087 0.000 0.879 289 D CB 0.218 40.989 40.800 -0.049 0.000 1.164 289 D HN 0.211 nan 8.370 nan 0.000 0.462 295 T N 0.852 115.413 114.554 0.011 0.000 2.946 295 T HA 0.387 4.739 4.350 0.003 0.000 0.312 295 T C 0.714 175.419 174.700 0.009 0.000 1.066 295 T CA 0.988 63.094 62.100 0.009 0.000 1.138 295 T CB -0.235 68.643 68.868 0.016 0.000 1.014 295 T HN 0.693 nan 8.240 nan 0.000 0.544 296 A N 3.697 126.518 122.820 0.001 0.000 2.608 296 A HA 0.322 4.644 4.320 0.003 0.000 0.246 296 A C 0.899 178.489 177.584 0.009 0.000 0.998 296 A CA 0.480 52.516 52.037 -0.003 0.000 0.796 296 A CB -0.306 18.692 19.000 -0.004 0.000 0.895 296 A HN 0.990 nan 8.150 nan 0.000 0.508 297 S N 0.690 116.388 115.700 -0.002 0.000 2.810 297 S HA 0.678 5.150 4.470 0.003 0.000 0.315 297 S C -0.225 174.371 174.600 -0.006 0.000 1.138 297 S CA 0.009 58.223 58.200 0.023 0.000 0.889 297 S CB 1.730 64.949 63.200 0.033 0.000 1.236 297 S HN 0.857 nan 8.310 nan 0.000 0.548 298 D N -0.470 119.951 120.400 0.034 0.000 2.755 298 D HA 0.149 4.790 4.640 0.003 0.000 0.257 298 D C 0.879 177.150 176.300 -0.048 0.000 1.291 298 D CA -0.204 53.800 54.000 0.007 0.000 0.836 298 D CB 0.134 40.961 40.800 0.044 0.000 1.059 298 D HN 0.470 nan 8.370 nan 0.000 0.486 299 T N -0.253 114.130 114.554 -0.286 0.000 2.857 299 T HA -0.085 4.267 4.350 0.003 0.000 0.266 299 T C 0.783 175.327 174.700 -0.260 0.000 1.048 299 T CA 0.729 62.491 62.100 -0.563 0.000 1.139 299 T CB -0.095 68.118 68.868 -1.092 0.000 0.874 299 T HN 0.079 nan 8.240 nan 0.000 0.455 300 K N 1.567 121.863 120.400 -0.174 0.000 2.263 300 K HA 0.224 4.546 4.320 0.003 0.000 0.282 300 K C 1.507 178.072 176.600 -0.058 0.000 1.089 300 K CA -0.407 55.820 56.287 -0.099 0.000 0.907 300 K CB 0.093 32.545 32.500 -0.080 0.000 1.148 300 K HN 0.483 nan 8.250 nan 0.000 0.470 301 c N 2.317 120.889 118.600 -0.045 0.000 2.450 301 c HA 0.113 4.685 4.570 0.003 0.000 0.279 301 c C 1.000 175.082 174.090 -0.014 0.000 1.335 301 c CA -0.395 55.918 56.329 -0.026 0.000 1.749 301 c CB -0.536 41.960 42.510 -0.024 0.000 1.963 301 c HN 0.394 nan 8.230 nan 0.000 0.501 305 G N 1.794 110.611 108.800 0.028 0.000 2.509 305 G HA2 0.143 4.105 3.960 0.003 0.000 0.218 305 G HA3 0.143 4.105 3.960 0.003 0.000 0.218 305 G C 0.669 175.607 174.900 0.064 0.000 1.124 305 G CA 0.682 45.807 45.100 0.041 0.000 0.776 305 G HN 0.542 nan 8.290 nan 0.000 0.547 306 L N 0.926 122.189 121.223 0.067 0.000 2.455 306 L HA 0.173 4.514 4.340 0.003 0.000 0.272 306 L C 0.442 177.377 176.870 0.108 0.000 1.174 306 L CA -0.790 54.115 54.840 0.108 0.000 0.869 306 L CB 0.603 42.725 42.059 0.105 0.000 1.130 306 L HN 0.185 nan 8.230 nan 0.000 0.474 307 H N 2.745 121.839 119.070 0.041 0.000 2.767 307 H HA 0.084 4.642 4.556 0.003 0.000 0.316 307 H C -0.680 174.620 175.328 -0.046 0.000 1.059 307 H CA -0.215 55.813 56.048 -0.034 0.000 1.461 307 H CB 0.624 30.330 29.762 -0.093 0.000 1.475 307 H HN 0.447 nan 8.280 nan 0.000 0.531 308 D N 3.569 123.610 120.400 -0.599 0.000 2.472 308 D HA 0.076 4.718 4.640 0.003 0.000 0.234 308 D C 0.035 175.949 176.300 -0.644 0.000 1.088 308 D CA -0.340 53.459 54.000 -0.335 0.000 0.882 308 D CB 0.135 40.837 40.800 -0.162 0.000 1.037 308 D HN 0.769 nan 8.370 nan 0.000 0.520 309 N N 0.965 119.109 118.700 -0.926 0.000 2.244 309 N HA -0.109 4.632 4.740 0.003 0.000 0.183 309 N C 1.386 176.456 175.510 -0.734 0.000 1.016 309 N CA 1.103 53.475 53.050 -1.129 0.000 0.866 309 N CB 0.331 37.481 38.487 -2.228 0.000 0.980 309 N HN 0.310 nan 8.380 nan 0.000 0.430 310 T N 0.416 114.819 114.554 -0.251 0.000 2.777 310 T HA -0.014 4.337 4.350 0.003 0.000 0.266 310 T C 1.246 175.943 174.700 -0.006 0.000 1.040 310 T CA 0.998 63.102 62.100 0.006 0.000 1.141 310 T CB -0.054 68.927 68.868 0.187 0.000 0.868 310 T HN 0.307 nan 8.240 nan 0.000 0.444 311 N N 0.196 118.860 118.700 -0.060 0.000 2.227 311 N HA 0.310 5.051 4.740 0.003 0.000 0.196 311 N C 0.420 175.881 175.510 -0.082 0.000 1.142 311 N CA 0.206 53.224 53.050 -0.054 0.000 0.887 311 N CB 0.991 39.431 38.487 -0.079 0.000 1.022 311 N HN 0.303 nan 8.380 nan 0.000 0.500 312 A N 0.463 123.195 122.820 -0.146 0.000 3.045 312 A HA 0.246 4.567 4.320 0.003 0.000 0.244 312 A C -0.920 176.564 177.584 -0.167 0.000 0.917 312 A CA -0.301 51.647 52.037 -0.148 0.000 1.075 312 A CB 0.331 19.226 19.000 -0.176 0.000 1.202 312 A HN -0.059 nan 8.150 nan 0.000 0.486 313 D N 0.327 120.669 120.400 -0.098 0.000 2.318 313 D HA 0.110 4.751 4.640 0.003 0.000 0.233 313 D C 0.906 177.251 176.300 0.075 0.000 1.348 313 D CA -0.367 53.624 54.000 -0.014 0.000 0.983 313 D CB 0.973 41.748 40.800 -0.043 0.000 1.416 313 D HN 0.199 nan 8.370 nan 0.000 0.558 314 R N 2.581 123.115 120.500 0.056 0.000 2.073 314 R HA -0.131 4.210 4.340 0.003 0.000 0.234 314 R C 0.444 176.824 176.300 0.132 0.000 1.134 314 R CA 1.439 57.586 56.100 0.078 0.000 0.952 314 R CB -0.046 30.255 30.300 0.001 0.000 0.850 314 R HN 0.360 nan 8.270 nan 0.000 0.433 315 D N -0.218 120.241 120.400 0.099 0.000 2.149 315 D HA -0.199 4.442 4.640 0.003 0.000 0.198 315 D C 1.668 178.020 176.300 0.086 0.000 0.990 315 D CA 1.253 55.305 54.000 0.086 0.000 0.839 315 D CB -0.585 40.250 40.800 0.058 0.000 0.948 315 D HN 0.345 nan 8.370 nan 0.000 0.460 316 Y N 1.799 122.096 120.300 -0.006 0.000 2.114 316 Y HA -0.247 4.306 4.550 0.005 0.000 0.282 316 Y C 1.781 177.679 175.900 -0.004 0.000 1.165 316 Y CA 1.805 59.883 58.100 -0.037 0.000 1.148 316 Y CB -0.078 38.313 38.460 -0.115 0.000 0.972 316 Y HN -0.121 nan 8.280 nan 0.000 0.504 317 D N -0.589 119.871 120.400 0.100 0.000 2.149 317 D HA -0.189 4.453 4.640 0.003 0.000 0.198 317 D C 2.228 178.475 176.300 -0.089 0.000 0.990 317 D CA 2.227 56.241 54.000 0.023 0.000 0.839 317 D CB -0.487 40.435 40.800 0.204 0.000 0.948 317 D HN 0.595 nan 8.370 nan 0.000 0.460 318 T N -1.085 113.463 114.554 -0.011 0.000 2.962 318 T HA -0.086 4.265 4.350 0.003 0.000 0.270 318 T C 1.824 176.489 174.700 -0.059 0.000 1.088 318 T CA 1.184 63.271 62.100 -0.022 0.000 1.127 318 T CB -0.284 68.618 68.868 0.058 0.000 0.883 318 T HN 0.096 nan 8.240 nan 0.000 0.493 319 V N -2.166 117.675 119.914 -0.122 0.000 3.483 319 V HA 0.492 4.613 4.120 0.003 0.000 0.301 319 V C 0.303 176.284 176.094 -0.190 0.000 1.389 319 V CA -0.611 61.618 62.300 -0.118 0.000 1.101 319 V CB -0.671 31.087 31.823 -0.108 0.000 0.971 319 V HN 0.321 nan 8.190 nan 0.000 0.434 320 N N 1.923 120.457 118.700 -0.277 0.000 2.703 320 N HA 0.296 5.037 4.740 0.003 0.000 0.283 320 N C -2.191 173.208 175.510 -0.186 0.000 1.851 320 N CA -0.727 52.150 53.050 -0.288 0.000 0.826 320 N CB 1.700 39.807 38.487 -0.633 0.000 1.239 320 N HN 0.304 nan 8.380 nan 0.000 0.495 321 P HA -0.187 nan 4.420 nan 0.000 0.219 321 P C 1.227 178.410 177.300 -0.195 0.000 1.146 321 P CA 1.203 64.181 63.100 -0.203 0.000 0.808 321 P CB 0.341 31.913 31.700 -0.212 0.000 0.779 322 E N 0.792 120.910 120.200 -0.137 0.000 2.160 322 E HA -0.239 4.113 4.350 0.003 0.000 0.195 322 E C 1.623 178.121 176.600 -0.170 0.000 0.991 322 E CA 1.106 57.412 56.400 -0.156 0.000 0.810 322 E CB -0.715 28.907 29.700 -0.129 0.000 0.742 322 E HN 0.177 nan 8.360 nan 0.000 0.466 323 E N 1.175 121.309 120.200 -0.110 0.000 2.031 323 E HA -0.124 4.228 4.350 0.003 0.000 0.193 323 E C 2.264 178.806 176.600 -0.096 0.000 0.994 323 E CA 1.775 58.135 56.400 -0.066 0.000 0.800 323 E CB -0.123 29.610 29.700 0.056 0.000 0.752 323 E HN 0.193 nan 8.360 nan 0.000 0.447 324 S N 0.235 115.862 115.700 -0.121 0.000 2.368 324 S HA -0.196 4.275 4.470 0.003 0.000 0.225 324 S C 2.048 176.537 174.600 -0.186 0.000 1.030 324 S CA 0.983 59.090 58.200 -0.154 0.000 0.999 324 S CB -0.388 62.662 63.200 -0.250 0.000 0.844 324 S HN 0.419 nan 8.310 nan 0.000 0.459 325 A N 1.387 124.073 122.820 -0.223 0.000 1.902 325 A HA -0.028 4.293 4.320 0.003 0.000 0.217 325 A C 2.114 179.583 177.584 -0.190 0.000 1.181 325 A CA 1.223 53.129 52.037 -0.218 0.000 0.623 325 A CB -0.706 18.161 19.000 -0.221 0.000 0.818 325 A HN 0.456 nan 8.150 nan 0.000 0.443 326 L N -1.112 119.976 121.223 -0.226 0.000 2.093 326 L HA -0.142 4.199 4.340 0.003 0.000 0.208 326 L C 2.802 179.583 176.870 -0.147 0.000 1.085 326 L CA 1.213 55.910 54.840 -0.238 0.000 0.755 326 L CB -0.403 41.457 42.059 -0.332 0.000 0.904 326 L HN 0.324 nan 8.230 nan 0.000 0.435 327 R N -0.107 120.325 120.500 -0.114 0.000 2.115 327 R HA -0.073 4.269 4.340 0.003 0.000 0.230 327 R C 2.370 178.631 176.300 -0.066 0.000 1.111 327 R CA 1.198 57.256 56.100 -0.070 0.000 0.976 327 R CB -0.414 29.864 30.300 -0.037 0.000 0.870 327 R HN 0.337 nan 8.270 nan 0.000 0.445 328 A N 1.168 123.935 122.820 -0.087 0.000 1.968 328 A HA -0.097 4.224 4.320 0.003 0.000 0.217 328 A C 2.045 179.594 177.584 -0.059 0.000 1.169 328 A CA 0.677 52.666 52.037 -0.079 0.000 0.638 328 A CB -0.256 18.677 19.000 -0.113 0.000 0.812 328 A HN 0.204 nan 8.150 nan 0.000 0.446 329 L N -0.035 121.148 121.223 -0.066 0.000 2.017 329 L HA -0.091 4.251 4.340 0.003 0.000 0.208 329 L C 2.339 179.197 176.870 -0.019 0.000 1.073 329 L CA 1.844 56.663 54.840 -0.034 0.000 0.745 329 L CB -0.608 41.423 42.059 -0.047 0.000 0.894 329 L HN 0.135 nan 8.230 nan 0.000 0.432 330 V N 0.326 120.215 119.914 -0.042 0.000 2.324 330 V HA -0.335 3.786 4.120 0.003 0.000 0.250 330 V C 2.748 178.827 176.094 -0.025 0.000 1.060 330 V CA 1.818 64.095 62.300 -0.039 0.000 1.042 330 V CB -1.361 30.430 31.823 -0.054 0.000 0.650 330 V HN 0.629 nan 8.190 nan 0.000 0.450 331 A N 0.173 122.978 122.820 -0.026 0.000 2.119 331 A HA -0.111 4.211 4.320 0.003 0.000 0.217 331 A C 2.384 179.956 177.584 -0.021 0.000 1.153 331 A CA 1.569 53.592 52.037 -0.024 0.000 0.692 331 A CB -0.469 18.515 19.000 -0.026 0.000 0.799 331 A HN 0.691 nan 8.150 nan 0.000 0.458 332 S N -0.404 115.295 115.700 -0.002 0.000 2.527 332 S HA 0.449 4.920 4.470 0.003 0.000 0.222 332 S C 0.941 175.568 174.600 0.045 0.000 0.985 332 S CA 0.360 58.564 58.200 0.007 0.000 0.921 332 S CB -0.511 62.726 63.200 0.063 0.000 0.772 332 S HN 0.806 nan 8.310 nan 0.000 0.529 333 A N 2.298 125.147 122.820 0.048 0.000 2.450 333 A HA 0.451 4.773 4.320 0.003 0.000 0.255 333 A C 1.171 178.755 177.584 0.000 0.000 1.096 333 A CA -0.307 51.757 52.037 0.044 0.000 0.778 333 A CB 0.339 19.328 19.000 -0.019 0.000 1.031 333 A HN 0.652 nan 8.150 nan 0.000 0.494 334 K N 2.150 122.554 120.400 0.007 0.000 2.308 334 K HA 0.209 4.530 4.320 0.003 0.000 0.197 334 K C 1.060 177.649 176.600 -0.017 0.000 1.049 334 K CA 1.034 57.311 56.287 -0.017 0.000 0.991 334 K CB 0.296 32.784 32.500 -0.020 0.000 0.836 334 K HN 0.595 nan 8.250 nan 0.000 0.500 335 G N 0.435 109.216 108.800 -0.032 0.000 2.884 335 G HA2 0.150 4.111 3.960 0.003 0.000 0.198 335 G HA3 0.150 4.111 3.960 0.003 0.000 0.198 335 G C -0.342 174.598 174.900 0.066 0.000 1.083 335 G CA 0.209 45.322 45.100 0.021 0.000 0.740 335 G HN 0.586 nan 8.290 nan 0.000 0.690 336 H N -1.745 117.309 119.070 -0.026 0.000 3.064 336 H HA 0.716 5.273 4.556 0.002 0.000 0.352 336 H C -1.738 173.567 175.328 -0.037 0.000 1.260 336 H CA -1.082 54.939 56.048 -0.045 0.000 1.160 336 H CB 1.221 30.956 29.762 -0.045 0.000 1.879 336 H HN 0.074 nan 8.280 nan 0.000 0.544 337 I N 1.815 122.407 120.570 0.037 0.000 2.499 337 I HA 0.306 4.478 4.170 0.003 0.000 0.288 337 I C -1.113 175.012 176.117 0.013 0.000 1.048 337 I CA -0.630 60.664 61.300 -0.010 0.000 1.062 337 I CB 2.121 40.101 38.000 -0.033 0.000 1.238 337 I HN 0.592 nan 8.210 nan 0.000 0.426 338 E N 6.558 126.766 120.200 0.014 0.000 2.176 338 E HA 0.641 4.992 4.350 0.003 0.000 0.267 338 E C -1.073 175.524 176.600 -0.005 0.000 0.893 338 E CA -0.297 56.095 56.400 -0.013 0.000 0.761 338 E CB 2.472 32.160 29.700 -0.019 0.000 1.133 338 E HN 0.379 nan 8.360 nan 0.000 0.409 339 I N 1.615 122.178 120.570 -0.011 0.000 2.465 339 I HA 0.397 4.569 4.170 0.003 0.000 0.291 339 I C -0.608 175.525 176.117 0.026 0.000 1.014 339 I CA -0.667 60.636 61.300 0.006 0.000 1.093 339 I CB 2.002 39.993 38.000 -0.015 0.000 1.267 339 I HN 0.309 nan 8.210 nan 0.000 0.431 340 S N 6.154 121.876 115.700 0.038 0.000 2.707 340 S HA 0.552 5.024 4.470 0.003 0.000 0.303 340 S C -0.969 173.705 174.600 0.123 0.000 1.132 340 S CA -0.550 57.680 58.200 0.050 0.000 1.046 340 S CB 0.656 63.793 63.200 -0.104 0.000 1.004 340 S HN 0.540 nan 8.310 nan 0.000 0.483 341 Q N 2.377 122.268 119.800 0.152 0.000 2.501 341 Q HA 0.284 4.626 4.340 0.003 0.000 0.288 341 Q C 0.402 176.515 176.000 0.190 0.000 1.051 341 Q CA -0.740 55.160 55.803 0.162 0.000 0.788 341 Q CB 1.390 30.210 28.738 0.135 0.000 1.469 341 Q HN 0.785 nan 8.270 nan 0.000 0.416 342 Q N 0.156 120.077 119.800 0.202 0.000 2.050 342 Q HA -0.114 4.228 4.340 0.003 0.000 0.202 342 Q C -0.541 175.586 176.000 0.212 0.000 0.980 342 Q CA 1.614 57.563 55.803 0.243 0.000 0.840 342 Q CB 0.529 29.449 28.738 0.303 0.000 0.898 342 Q HN 0.471 nan 8.270 nan 0.000 0.424 343 D N -1.621 118.925 120.400 0.243 0.000 2.609 343 D HA 0.148 4.789 4.640 0.003 0.000 0.239 343 D C -0.363 176.094 176.300 0.262 0.000 1.229 343 D CA -0.420 53.691 54.000 0.185 0.000 0.808 343 D CB 1.786 42.575 40.800 -0.019 0.000 1.448 343 D HN 0.034 nan 8.370 nan 0.000 0.433 344 L N 0.927 122.266 121.223 0.194 0.000 2.556 344 L HA 0.205 4.546 4.340 0.003 0.000 0.226 344 L C -0.122 176.925 176.870 0.296 0.000 1.089 344 L CA 0.782 55.750 54.840 0.214 0.000 0.864 344 L CB -0.050 42.086 42.059 0.127 0.000 1.067 344 L HN 0.226 nan 8.230 nan 0.000 0.477 345 N N -0.673 118.149 118.700 0.204 0.000 2.319 345 N HA 0.671 5.413 4.740 0.003 0.000 0.305 345 N C -0.582 174.915 175.510 -0.022 0.000 1.103 345 N CA -0.224 52.922 53.050 0.158 0.000 0.815 345 N CB 1.855 40.419 38.487 0.129 0.000 1.288 345 N HN 0.007 nan 8.380 nan 0.000 0.493 346 A N 0.050 122.850 122.820 -0.034 0.000 2.299 346 A HA 0.697 5.019 4.320 0.003 0.000 0.332 346 A C -0.199 177.289 177.584 -0.159 0.000 1.131 346 A CA -0.488 51.436 52.037 -0.188 0.000 0.844 346 A CB 0.399 19.329 19.000 -0.116 0.000 1.251 346 A HN 0.501 nan 8.150 nan 0.000 0.486 347 T N 0.720 115.152 114.554 -0.203 0.000 2.832 347 T HA 0.375 4.726 4.350 0.003 0.000 0.296 347 T C -0.423 174.183 174.700 -0.157 0.000 0.968 347 T CA 0.225 62.232 62.100 -0.154 0.000 1.107 347 T CB 0.120 68.895 68.868 -0.155 0.000 0.916 347 T HN 0.730 nan 8.240 nan 0.000 0.517 348 c N 7.483 126.018 118.600 -0.109 0.000 2.408 348 c HA 0.701 5.273 4.570 0.003 0.000 0.321 348 c C -2.099 171.952 174.090 -0.065 0.000 1.245 348 c CA -1.967 54.306 56.329 -0.094 0.000 1.523 348 c CB 0.598 43.065 42.510 -0.072 0.000 2.178 348 c HN 0.730 nan 8.230 nan 0.000 0.488 349 P HA 0.346 nan 4.420 nan 0.000 0.275 349 P C -2.433 174.787 177.300 -0.133 0.000 1.266 349 P CA -0.781 62.281 63.100 -0.063 0.000 0.793 349 P CB 0.311 32.006 31.700 -0.009 0.000 1.074 350 P HA 0.165 nan 4.420 nan 0.000 0.267 350 P C 0.149 177.360 177.300 -0.149 0.000 1.289 350 P CA 0.462 63.492 63.100 -0.117 0.000 0.866 350 P CB 0.572 32.184 31.700 -0.147 0.000 1.309 351 L N 2.315 123.354 121.223 -0.306 0.000 2.375 351 L HA 0.445 4.786 4.340 0.003 0.000 0.268 351 L C -2.125 174.634 176.870 -0.185 0.000 1.058 351 L CA -2.199 52.399 54.840 -0.404 0.000 0.803 351 L CB 1.043 42.770 42.059 -0.554 0.000 1.212 351 L HN -0.144 nan 8.230 nan 0.000 0.451 352 P HA 0.167 nan 4.420 nan 0.000 0.272 352 P C 0.231 177.459 177.300 -0.121 0.000 1.230 352 P CA -0.334 62.702 63.100 -0.107 0.000 0.788 352 P CB 0.885 32.529 31.700 -0.094 0.000 0.949 353 R N 0.804 121.234 120.500 -0.118 0.000 2.115 353 R HA -0.051 4.291 4.340 0.003 0.000 0.230 353 R C 0.386 176.757 176.300 0.119 0.000 1.111 353 R CA 1.630 57.728 56.100 -0.002 0.000 0.976 353 R CB -0.371 29.979 30.300 0.083 0.000 0.870 353 R HN 0.660 nan 8.270 nan 0.000 0.445 354 Y N -3.371 116.917 120.300 -0.020 0.000 2.624 354 Y HA 0.332 4.880 4.550 -0.004 0.000 0.334 354 Y C -1.480 174.460 175.900 0.066 0.000 1.155 354 Y CA -2.091 56.032 58.100 0.039 0.000 1.046 354 Y CB 0.781 39.190 38.460 -0.086 0.000 1.316 354 Y HN -0.282 nan 8.280 nan 0.000 0.457 355 D N 2.527 123.135 120.400 0.346 0.000 2.352 355 D HA 0.236 4.877 4.640 0.003 0.000 0.245 355 D C 0.855 177.378 176.300 0.371 0.000 1.224 355 D CA 0.064 54.212 54.000 0.246 0.000 0.879 355 D CB 0.717 41.641 40.800 0.206 0.000 1.057 355 D HN 0.736 nan 8.370 nan 0.000 0.491 356 I N 3.463 124.161 120.570 0.213 0.000 2.179 356 I HA -0.259 3.913 4.170 0.003 0.000 0.242 356 I C 2.442 178.696 176.117 0.229 0.000 1.088 356 I CA 0.691 62.147 61.300 0.260 0.000 1.357 356 I CB -0.114 37.942 38.000 0.095 0.000 1.051 356 I HN 0.310 nan 8.210 nan 0.000 0.409 357 R N 0.418 121.008 120.500 0.150 0.000 2.105 357 R HA -0.197 4.145 4.340 0.003 0.000 0.239 357 R C 2.317 178.687 176.300 0.117 0.000 1.135 357 R CA 1.342 57.512 56.100 0.115 0.000 0.967 357 R CB -0.554 29.799 30.300 0.087 0.000 0.861 357 R HN 0.249 nan 8.270 nan 0.000 0.442 358 L N -0.134 121.170 121.223 0.135 0.000 1.989 358 L HA -0.220 4.121 4.340 0.003 0.000 0.211 358 L C 1.832 178.753 176.870 0.085 0.000 1.071 358 L CA 1.821 56.711 54.840 0.083 0.000 0.749 358 L CB -0.616 41.481 42.059 0.064 0.000 0.890 358 L HN 0.092 nan 8.230 nan 0.000 0.431 359 Y N -0.001 120.333 120.300 0.056 0.000 2.274 359 Y HA -0.229 4.327 4.550 0.009 0.000 0.290 359 Y C 2.435 178.342 175.900 0.013 0.000 1.145 359 Y CA 1.647 59.755 58.100 0.014 0.000 1.203 359 Y CB -0.403 38.041 38.460 -0.025 0.000 0.984 359 Y HN 0.321 nan 8.280 nan 0.000 0.533 360 D N -0.608 119.905 120.400 0.188 0.000 2.144 360 D HA -0.147 4.494 4.640 0.003 0.000 0.199 360 D C 2.221 178.556 176.300 0.058 0.000 0.984 360 D CA 1.311 55.374 54.000 0.105 0.000 0.834 360 D CB -0.332 40.521 40.800 0.090 0.000 0.955 360 D HN 0.347 nan 8.370 nan 0.000 0.465 361 A N 0.394 123.241 122.820 0.044 0.000 1.929 361 A HA -0.057 4.265 4.320 0.003 0.000 0.216 361 A C 2.373 179.951 177.584 -0.011 0.000 1.176 361 A CA 0.626 52.669 52.037 0.009 0.000 0.628 361 A CB -0.619 18.380 19.000 -0.002 0.000 0.816 361 A HN 0.187 nan 8.150 nan 0.000 0.444 362 L N -0.655 120.552 121.223 -0.027 0.000 2.046 362 L HA -0.204 4.138 4.340 0.003 0.000 0.208 362 L C 3.099 179.956 176.870 -0.022 0.000 1.077 362 L CA 1.129 55.939 54.840 -0.051 0.000 0.747 362 L CB -0.594 41.396 42.059 -0.115 0.000 0.896 362 L HN 0.427 nan 8.230 nan 0.000 0.432 363 A N 0.101 122.927 122.820 0.009 0.000 1.877 363 A HA -0.179 4.142 4.320 0.003 0.000 0.216 363 A C 2.556 180.141 177.584 0.003 0.000 1.186 363 A CA 1.779 53.826 52.037 0.017 0.000 0.620 363 A CB -0.785 18.240 19.000 0.042 0.000 0.822 363 A HN 0.396 nan 8.150 nan 0.000 0.443 364 A N -0.436 122.386 122.820 0.004 0.000 1.908 364 A HA -0.173 4.149 4.320 0.003 0.000 0.218 364 A C 2.120 179.695 177.584 -0.015 0.000 1.181 364 A CA 1.909 53.943 52.037 -0.004 0.000 0.627 364 A CB -0.366 18.633 19.000 -0.001 0.000 0.818 364 A HN 0.357 nan 8.150 nan 0.000 0.445 365 K N -0.579 119.808 120.400 -0.022 0.000 2.026 365 K HA -0.038 4.284 4.320 0.003 0.000 0.208 365 K C 2.033 178.609 176.600 -0.041 0.000 1.048 365 K CA 1.626 57.894 56.287 -0.032 0.000 0.929 365 K CB -0.529 31.949 32.500 -0.037 0.000 0.713 365 K HN 0.608 nan 8.250 nan 0.000 0.439 366 M N 0.170 119.746 119.600 -0.040 0.000 2.229 366 M HA -0.089 4.393 4.480 0.003 0.000 0.264 366 M C 2.260 178.534 176.300 -0.043 0.000 1.063 366 M CA 1.354 56.624 55.300 -0.051 0.000 1.114 366 M CB -0.374 32.202 32.600 -0.040 0.000 1.387 366 M HN 0.081 nan 8.290 nan 0.000 0.420 367 A N 0.366 123.170 122.820 -0.028 0.000 2.024 367 A HA -0.015 4.306 4.320 0.003 0.000 0.220 367 A C 2.080 179.647 177.584 -0.028 0.000 1.164 367 A CA 1.852 53.876 52.037 -0.022 0.000 0.643 367 A CB -0.621 18.371 19.000 -0.013 0.000 0.806 367 A HN 0.514 nan 8.150 nan 0.000 0.451 368 A N -2.079 120.721 122.820 -0.032 0.000 2.423 368 A HA 0.462 4.783 4.320 0.003 0.000 0.246 368 A C 1.590 179.147 177.584 -0.044 0.000 1.278 368 A CA 0.967 52.984 52.037 -0.033 0.000 0.903 368 A CB -0.804 18.179 19.000 -0.029 0.000 0.997 368 A HN 1.831 nan 8.150 nan 0.000 0.510 369 G N -1.155 107.609 108.800 -0.059 0.000 2.143 369 G HA2 -0.207 3.754 3.960 0.003 0.000 0.249 369 G HA3 -0.207 3.754 3.960 0.003 0.000 0.249 369 G C 0.187 175.025 174.900 -0.104 0.000 0.981 369 G CA 0.195 45.245 45.100 -0.084 0.000 0.665 369 G HN 0.774 nan 8.290 nan 0.000 0.528 370 V N 1.882 121.746 119.914 -0.084 0.000 2.530 370 V HA 0.383 4.505 4.120 0.003 0.000 0.282 370 V C 0.636 176.662 176.094 -0.113 0.000 1.048 370 V CA -0.566 61.688 62.300 -0.077 0.000 0.997 370 V CB 1.474 33.267 31.823 -0.051 0.000 0.987 370 V HN 0.216 nan 8.190 nan 0.000 0.477 371 K N 3.646 123.970 120.400 -0.127 0.000 2.218 371 K HA 0.563 4.884 4.320 0.003 0.000 0.276 371 K C -0.680 175.882 176.600 -0.062 0.000 1.022 371 K CA -0.342 55.826 56.287 -0.197 0.000 0.946 371 K CB 1.810 34.151 32.500 -0.265 0.000 1.000 371 K HN 0.406 nan 8.250 nan 0.000 0.468 372 V N 2.992 122.879 119.914 -0.045 0.000 2.531 372 V HA 0.389 4.511 4.120 0.003 0.000 0.301 372 V C -0.133 175.949 176.094 -0.020 0.000 1.034 372 V CA -0.937 61.346 62.300 -0.028 0.000 0.865 372 V CB 1.962 33.760 31.823 -0.042 0.000 0.995 372 V HN 0.649 nan 8.190 nan 0.000 0.424 373 R N 4.682 125.143 120.500 -0.065 0.000 2.387 373 R HA 0.764 5.105 4.340 0.003 0.000 0.314 373 R C -1.589 174.671 176.300 -0.067 0.000 0.958 373 R CA -0.574 55.445 56.100 -0.135 0.000 0.846 373 R CB 1.355 31.476 30.300 -0.298 0.000 1.147 373 R HN 0.717 nan 8.270 nan 0.000 0.447 374 I N 4.946 125.507 120.570 -0.016 0.000 2.439 374 I HA 0.281 4.452 4.170 0.003 0.000 0.285 374 I C -0.866 175.318 176.117 0.112 0.000 1.021 374 I CA -0.912 60.407 61.300 0.031 0.000 1.091 374 I CB 2.162 40.169 38.000 0.011 0.000 1.242 374 I HN 0.281 nan 8.210 nan 0.000 0.439 375 V N 7.087 127.086 119.914 0.142 0.000 2.417 375 V HA 0.559 4.680 4.120 0.003 0.000 0.291 375 V C 0.049 176.258 176.094 0.190 0.000 1.024 375 V CA -0.654 61.776 62.300 0.218 0.000 0.861 375 V CB 1.804 33.803 31.823 0.292 0.000 0.985 375 V HN 0.521 nan 8.190 nan 0.000 0.436 376 V N 1.694 121.728 119.914 0.200 0.000 3.113 376 V HA 0.742 4.864 4.120 0.003 0.000 0.316 376 V C 0.198 176.430 176.094 0.229 0.000 1.125 376 V CA -0.783 61.633 62.300 0.192 0.000 1.026 376 V CB 1.969 33.887 31.823 0.159 0.000 1.080 376 V HN 0.700 nan 8.190 nan 0.000 0.444 377 S N 0.786 116.620 115.700 0.223 0.000 2.562 377 S HA 0.108 4.579 4.470 0.003 0.000 0.281 377 S C 0.022 174.756 174.600 0.223 0.000 1.333 377 S CA -0.113 58.240 58.200 0.255 0.000 1.052 377 S CB 0.093 63.452 63.200 0.265 0.000 0.884 377 S HN 1.089 nan 8.310 nan 0.000 0.506 378 D N 4.132 124.674 120.400 0.236 0.000 2.472 378 D HA 0.092 4.733 4.640 0.003 0.000 0.248 378 D C -1.588 174.802 176.300 0.150 0.000 1.174 378 D CA -1.512 52.596 54.000 0.180 0.000 0.883 378 D CB 1.083 41.997 40.800 0.189 0.000 1.149 378 D HN 0.240 nan 8.370 nan 0.000 0.488 379 P HA -0.131 nan 4.420 nan 0.000 0.222 379 P C 0.849 178.200 177.300 0.085 0.000 1.142 379 P CA 1.344 64.498 63.100 0.091 0.000 0.788 379 P CB 0.098 31.839 31.700 0.068 0.000 0.767 380 A N -0.391 122.481 122.820 0.087 0.000 2.076 380 A HA -0.220 4.102 4.320 0.003 0.000 0.220 380 A C 2.104 179.744 177.584 0.093 0.000 1.160 380 A CA 1.425 53.505 52.037 0.072 0.000 0.653 380 A CB -1.157 17.878 19.000 0.059 0.000 0.801 380 A HN 0.193 nan 8.150 nan 0.000 0.455 381 N N -0.301 118.481 118.700 0.137 0.000 2.309 381 N HA -0.099 4.642 4.740 0.003 0.000 0.182 381 N C 1.247 176.844 175.510 0.145 0.000 1.018 381 N CA 0.326 53.483 53.050 0.178 0.000 0.876 381 N CB -0.303 38.337 38.487 0.255 0.000 0.972 381 N HN 0.512 nan 8.380 nan 0.000 0.434 390 Y N 2.134 122.508 120.300 0.125 0.000 2.596 390 Y HA 0.692 5.243 4.550 0.002 0.000 0.316 390 Y C 0.881 176.853 175.900 0.120 0.000 1.156 390 Y CA 0.572 58.763 58.100 0.152 0.000 1.300 390 Y CB 0.651 39.213 38.460 0.169 0.000 1.130 390 Y HN 0.203 nan 8.280 nan 0.000 0.518 391 S N -0.164 115.621 115.700 0.143 0.000 2.543 391 S HA 0.342 4.813 4.470 0.003 0.000 0.274 391 S C -0.469 174.127 174.600 -0.006 0.000 1.149 391 S CA -0.601 57.649 58.200 0.084 0.000 0.866 391 S CB 1.319 64.586 63.200 0.112 0.000 1.111 391 S HN 0.354 nan 8.310 nan 0.000 0.457 392 Q N 2.272 122.041 119.800 -0.052 0.000 2.118 392 Q HA 0.379 4.721 4.340 0.003 0.000 0.219 392 Q C -0.048 175.920 176.000 -0.054 0.000 0.794 392 Q CA -0.037 55.706 55.803 -0.099 0.000 1.035 392 Q CB 0.589 29.188 28.738 -0.232 0.000 1.177 392 Q HN 0.760 nan 8.270 nan 0.000 0.478 393 I N -4.090 116.475 120.570 -0.009 0.000 3.002 393 I HA 0.452 4.623 4.170 0.003 0.000 0.310 393 I C 0.287 176.417 176.117 0.022 0.000 1.087 393 I CA -1.085 60.221 61.300 0.011 0.000 1.017 393 I CB 1.891 39.911 38.000 0.032 0.000 1.226 393 I HN -0.243 nan 8.210 nan 0.000 0.443 394 K N 0.780 121.193 120.400 0.021 0.000 2.334 394 K HA 0.244 4.565 4.320 0.003 0.000 0.195 394 K C 0.432 177.051 176.600 0.032 0.000 1.045 394 K CA 0.439 56.741 56.287 0.024 0.000 1.004 394 K CB 0.510 33.020 32.500 0.016 0.000 0.837 394 K HN 0.673 nan 8.250 nan 0.000 0.510 395 S N -0.431 115.290 115.700 0.035 0.000 2.547 395 S HA 0.277 4.748 4.470 0.003 0.000 0.270 395 S C 0.336 174.965 174.600 0.047 0.000 1.150 395 S CA -0.747 57.476 58.200 0.039 0.000 0.850 395 S CB 0.981 64.199 63.200 0.030 0.000 1.118 395 S HN 0.097 nan 8.310 nan 0.000 0.461 396 L N 2.891 124.147 121.223 0.055 0.000 2.265 396 L HA -0.052 4.289 4.340 0.003 0.000 0.215 396 L C 2.652 179.556 176.870 0.056 0.000 1.117 396 L CA 1.543 56.422 54.840 0.065 0.000 0.782 396 L CB -0.533 41.569 42.059 0.073 0.000 0.914 396 L HN 0.883 nan 8.230 nan 0.000 0.441 397 S N -0.793 114.932 115.700 0.042 0.000 2.442 397 S HA -0.199 4.273 4.470 0.003 0.000 0.236 397 S C 1.575 176.188 174.600 0.021 0.000 1.007 397 S CA 1.041 59.259 58.200 0.031 0.000 0.965 397 S CB -0.279 62.935 63.200 0.023 0.000 0.773 397 S HN 0.531 nan 8.310 nan 0.000 0.504 398 E N 0.656 120.870 120.200 0.024 0.000 2.274 398 E HA 0.085 4.436 4.350 0.003 0.000 0.194 398 E C 1.738 178.341 176.600 0.004 0.000 0.996 398 E CA 0.974 57.378 56.400 0.008 0.000 0.840 398 E CB -0.193 29.518 29.700 0.019 0.000 0.772 398 E HN 0.631 nan 8.360 nan 0.000 0.491 399 I N 0.620 121.227 120.570 0.061 0.000 2.385 399 I HA -0.193 3.978 4.170 0.003 0.000 0.244 399 I C 2.547 178.734 176.117 0.117 0.000 1.089 399 I CA 0.854 62.236 61.300 0.137 0.000 1.410 399 I CB -0.185 37.900 38.000 0.141 0.000 1.117 399 I HN 0.091 nan 8.210 nan 0.000 0.429 400 S N 0.388 116.131 115.700 0.072 0.000 2.382 400 S HA -0.198 4.273 4.470 0.003 0.000 0.228 400 S C 1.615 176.230 174.600 0.025 0.000 1.027 400 S CA 1.326 59.560 58.200 0.056 0.000 0.991 400 S CB -0.526 62.704 63.200 0.050 0.000 0.823 400 S HN 0.327 nan 8.310 nan 0.000 0.469 401 D N 1.848 122.247 120.400 -0.003 0.000 2.123 401 D HA -0.049 4.592 4.640 0.003 0.000 0.196 401 D C 2.092 178.346 176.300 -0.078 0.000 0.992 401 D CA 1.805 55.787 54.000 -0.030 0.000 0.833 401 D CB -0.872 39.907 40.800 -0.035 0.000 0.954 401 D HN 0.488 nan 8.370 nan 0.000 0.455 402 T N 0.867 115.325 114.554 -0.160 0.000 2.777 402 T HA -0.026 4.325 4.350 0.003 0.000 0.266 402 T C 2.247 176.839 174.700 -0.181 0.000 1.040 402 T CA 0.431 62.306 62.100 -0.375 0.000 1.141 402 T CB -0.197 68.108 68.868 -0.938 0.000 0.868 402 T HN 0.105 nan 8.240 nan 0.000 0.444 403 L N 0.478 121.726 121.223 0.042 0.000 2.046 403 L HA -0.045 4.296 4.340 0.003 0.000 0.208 403 L C 2.930 179.828 176.870 0.046 0.000 1.077 403 L CA 1.250 56.170 54.840 0.134 0.000 0.747 403 L CB -0.446 41.689 42.059 0.126 0.000 0.896 403 L HN 0.143 nan 8.230 nan 0.000 0.432 404 R N 0.276 120.788 120.500 0.019 0.000 2.073 404 R HA -0.164 4.178 4.340 0.003 0.000 0.234 404 R C 2.092 178.393 176.300 0.001 0.000 1.134 404 R CA 1.700 57.807 56.100 0.011 0.000 0.952 404 R CB -0.133 30.172 30.300 0.008 0.000 0.850 404 R HN 0.403 nan 8.270 nan 0.000 0.433 405 N N 0.473 119.163 118.700 -0.018 0.000 2.166 405 N HA -0.141 4.600 4.740 0.003 0.000 0.186 405 N C 1.691 177.200 175.510 -0.001 0.000 1.019 405 N CA 1.087 54.128 53.050 -0.016 0.000 0.856 405 N CB -0.237 38.231 38.487 -0.032 0.000 0.993 405 N HN 0.170 nan 8.380 nan 0.000 0.426 406 R N 0.732 121.233 120.500 0.002 0.000 2.115 406 R HA 0.122 4.464 4.340 0.003 0.000 0.226 406 R C 2.300 178.618 176.300 0.030 0.000 1.100 406 R CA 0.228 56.346 56.100 0.030 0.000 0.980 406 R CB -0.991 29.346 30.300 0.061 0.000 0.875 406 R HN 0.305 nan 8.270 nan 0.000 0.445 407 L N 0.451 121.690 121.223 0.026 0.000 2.141 407 L HA -0.088 4.254 4.340 0.003 0.000 0.209 407 L C 2.430 179.307 176.870 0.013 0.000 1.094 407 L CA 1.199 56.050 54.840 0.019 0.000 0.763 407 L CB -0.504 41.564 42.059 0.016 0.000 0.908 407 L HN 0.127 nan 8.230 nan 0.000 0.437 408 A N 0.117 122.944 122.820 0.011 0.000 1.972 408 A HA -0.237 4.085 4.320 0.003 0.000 0.219 408 A C 1.951 179.540 177.584 0.009 0.000 1.169 408 A CA 1.956 53.998 52.037 0.008 0.000 0.635 408 A CB -0.804 18.200 19.000 0.006 0.000 0.810 408 A HN 0.554 nan 8.150 nan 0.000 0.446 409 N N -0.329 118.378 118.700 0.012 0.000 2.348 409 N HA -0.104 4.637 4.740 0.003 0.000 0.185 409 N C 1.414 176.930 175.510 0.009 0.000 1.019 409 N CA 1.524 54.581 53.050 0.012 0.000 0.880 409 N CB -0.234 38.263 38.487 0.017 0.000 0.965 409 N HN 0.813 nan 8.380 nan 0.000 0.437 410 I N -3.858 116.718 120.570 0.009 0.000 4.240 410 I HA 0.224 4.395 4.170 0.003 0.000 0.331 410 I C 1.000 177.118 176.117 0.003 0.000 1.381 410 I CA -0.023 61.281 61.300 0.006 0.000 1.136 410 I CB 0.551 38.556 38.000 0.007 0.000 1.137 410 I HN -0.104 nan 8.210 nan 0.000 0.411 411 T N -3.169 111.387 114.554 0.003 0.000 3.040 411 T HA 0.512 4.863 4.350 0.003 0.000 0.266 411 T C 1.434 176.134 174.700 0.001 0.000 1.005 411 T CA 0.416 62.516 62.100 0.001 0.000 0.906 411 T CB 0.694 69.563 68.868 0.001 0.000 1.082 411 T HN 0.628 nan 8.240 nan 0.000 0.531 412 G N -0.088 108.714 108.800 0.002 0.000 2.194 412 G HA2 0.262 4.224 3.960 0.003 0.000 0.236 412 G HA3 0.262 4.224 3.960 0.003 0.000 0.236 412 G C 0.519 175.420 174.900 0.003 0.000 0.987 412 G CA -0.296 44.805 45.100 0.002 0.000 0.635 412 G HN 1.658 nan 8.290 nan 0.000 0.520 413 G N -2.185 106.617 108.800 0.003 0.000 2.324 413 G HA2 0.506 4.467 3.960 0.003 0.000 0.293 413 G HA3 0.506 4.467 3.960 0.003 0.000 0.293 413 G C 0.122 175.024 174.900 0.004 0.000 1.297 413 G CA 0.617 45.719 45.100 0.004 0.000 0.853 413 G HN 0.227 nan 8.290 nan 0.000 0.535 414 Q N -0.598 119.205 119.800 0.004 0.000 2.172 414 Q HA -0.073 4.269 4.340 0.003 0.000 0.200 414 Q C 2.424 178.428 176.000 0.006 0.000 0.964 414 Q CA 1.661 57.467 55.803 0.005 0.000 0.855 414 Q CB -0.001 28.740 28.738 0.004 0.000 0.918 414 Q HN 0.709 nan 8.270 nan 0.000 0.444 415 Q N 0.251 120.054 119.800 0.006 0.000 2.046 415 Q HA -0.033 4.309 4.340 0.003 0.000 0.200 415 Q C 0.645 176.649 176.000 0.007 0.000 0.975 415 Q CA 0.844 56.651 55.803 0.006 0.000 0.836 415 Q CB 0.051 28.792 28.738 0.005 0.000 0.896 415 Q HN 0.262 nan 8.270 nan 0.000 0.428 419 K N 0.484 120.891 120.400 0.012 0.000 2.103 419 K HA -0.074 4.247 4.320 0.003 0.000 0.204 419 K C 1.706 178.317 176.600 0.018 0.000 1.052 419 K CA 1.925 58.222 56.287 0.016 0.000 0.945 419 K CB -0.164 32.346 32.500 0.016 0.000 0.722 419 K HN 0.426 nan 8.250 nan 0.000 0.443 420 T N 0.960 115.522 114.554 0.014 0.000 2.746 420 T HA -0.125 4.227 4.350 0.003 0.000 0.267 420 T C 1.862 176.569 174.700 0.010 0.000 1.039 420 T CA 1.364 63.473 62.100 0.013 0.000 1.142 420 T CB -0.270 68.603 68.868 0.009 0.000 0.866 420 T HN 0.408 nan 8.240 nan 0.000 0.444 421 A N 1.375 124.198 122.820 0.004 0.000 1.883 421 A HA -0.089 4.232 4.320 0.003 0.000 0.217 421 A C 2.321 179.904 177.584 -0.002 0.000 1.186 421 A CA 1.921 53.955 52.037 -0.005 0.000 0.624 421 A CB -0.740 18.256 19.000 -0.006 0.000 0.822 421 A HN 0.521 nan 8.150 nan 0.000 0.444 422 M N -0.813 118.794 119.600 0.012 0.000 2.067 422 M HA -0.192 4.290 4.480 0.003 0.000 0.260 422 M C 2.187 178.513 176.300 0.043 0.000 1.069 422 M CA 2.170 57.484 55.300 0.024 0.000 1.117 422 M CB -0.382 32.236 32.600 0.030 0.000 1.334 422 M HN 0.465 nan 8.290 nan 0.000 0.407 423 c N 0.304 118.933 118.600 0.047 0.000 2.419 423 c HA -0.064 4.507 4.570 0.003 0.000 0.281 423 c C 2.639 176.786 174.090 0.095 0.000 1.336 423 c CA 1.356 57.727 56.329 0.071 0.000 1.770 423 c CB -1.119 41.424 42.510 0.055 0.000 1.929 423 c HN 0.624 nan 8.230 nan 0.000 0.509 424 S N 0.625 116.357 115.700 0.053 0.000 2.562 424 S HA 0.007 4.478 4.470 0.003 0.000 0.221 424 S C 1.149 175.709 174.600 -0.066 0.000 0.975 424 S CA 0.648 58.868 58.200 0.033 0.000 0.918 424 S CB -0.198 62.997 63.200 -0.008 0.000 0.772 424 S HN 0.692 nan 8.310 nan 0.000 0.531 425 N N 0.217 118.876 118.700 -0.069 0.000 2.082 425 N HA 0.230 4.971 4.740 0.003 0.000 0.228 425 N C -0.882 174.573 175.510 -0.092 0.000 1.341 425 N CA -0.027 52.873 53.050 -0.251 0.000 0.873 425 N CB 0.997 39.373 38.487 -0.184 0.000 1.137 425 N HN 0.237 nan 8.380 nan 0.000 0.505 426 L N 1.446 122.764 121.223 0.157 0.000 2.346 426 L HA 0.445 4.786 4.340 0.003 0.000 0.274 426 L C -0.919 176.109 176.870 0.264 0.000 1.007 426 L CA -0.289 54.653 54.840 0.170 0.000 0.818 426 L CB 1.843 43.958 42.059 0.093 0.000 1.284 426 L HN -0.104 nan 8.230 nan 0.000 0.424 427 Q N 4.217 124.090 119.800 0.122 0.000 2.325 427 Q HA 0.632 4.973 4.340 0.003 0.000 0.270 427 Q C -1.757 174.290 176.000 0.079 0.000 1.020 427 Q CA -0.658 55.163 55.803 0.030 0.000 0.785 427 Q CB 2.620 31.144 28.738 -0.358 0.000 1.259 427 Q HN 0.566 nan 8.270 nan 0.000 0.452 428 L N 2.373 123.705 121.223 0.182 0.000 2.441 428 L HA 0.897 5.238 4.340 0.003 0.000 0.270 428 L C -1.840 175.157 176.870 0.212 0.000 0.973 428 L CA -0.108 54.831 54.840 0.166 0.000 0.842 428 L CB 1.725 43.851 42.059 0.112 0.000 1.239 428 L HN 0.709 nan 8.230 nan 0.000 0.406 429 A N 2.079 125.040 122.820 0.236 0.000 2.599 429 A HA 0.835 5.157 4.320 0.003 0.000 0.290 429 A C -0.629 177.067 177.584 0.187 0.000 1.101 429 A CA -0.040 52.117 52.037 0.200 0.000 0.674 429 A CB 1.374 20.507 19.000 0.221 0.000 1.277 429 A HN 0.780 nan 8.150 nan 0.000 0.419 430 T N -1.639 113.000 114.554 0.142 0.000 2.927 430 T HA 0.641 4.993 4.350 0.003 0.000 0.281 430 T C -0.263 174.545 174.700 0.181 0.000 0.998 430 T CA -0.402 61.802 62.100 0.173 0.000 1.019 430 T CB 0.879 69.834 68.868 0.145 0.000 1.061 430 T HN 1.181 nan 8.240 nan 0.000 0.518 431 F N 1.601 121.592 119.950 0.068 0.000 2.412 431 F HA 0.625 5.153 4.527 0.002 0.000 0.348 431 F C 0.331 176.011 175.800 -0.199 0.000 1.102 431 F CA -0.803 57.204 58.000 0.011 0.000 1.196 431 F CB 0.632 39.688 39.000 0.094 0.000 1.144 431 F HN 0.597 nan 8.300 nan 0.000 0.541 432 R N 2.462 122.277 120.500 -1.141 0.000 2.771 432 R HA 0.374 4.715 4.340 0.003 0.000 0.274 432 R C -0.226 174.983 176.300 -1.819 0.000 0.987 432 R CA -0.259 54.728 56.100 -1.855 0.000 0.908 432 R CB 1.992 31.751 30.300 -0.901 0.000 1.213 432 R HN 0.684 nan 8.270 nan 0.000 0.468 433 S N -1.442 113.112 115.700 -1.911 0.000 2.629 433 S HA 0.133 4.605 4.470 0.003 0.000 0.236 433 S C 0.228 174.313 174.600 -0.857 0.000 1.010 433 S CA -0.214 57.477 58.200 -0.848 0.000 0.981 433 S CB 0.293 63.038 63.200 -0.759 0.000 0.919 433 S HN 0.578 nan 8.310 nan 0.000 0.514 434 S N 0.134 115.266 115.700 -0.948 0.000 2.671 434 S HA 0.649 5.121 4.470 0.003 0.000 0.277 434 S C -2.919 171.408 174.600 -0.455 0.000 1.165 434 S CA -1.161 56.486 58.200 -0.923 0.000 0.822 434 S CB 0.907 63.867 63.200 -0.399 0.000 1.150 434 S HN -0.082 nan 8.310 nan 0.000 0.479 435 P HA 0.019 nan 4.420 nan 0.000 0.222 435 P C 0.053 177.347 177.300 -0.010 0.000 1.147 435 P CA 0.815 63.938 63.100 0.037 0.000 0.790 435 P CB -0.153 31.584 31.700 0.062 0.000 0.780 436 N N -0.177 118.507 118.700 -0.027 0.000 2.530 436 N HA 0.054 4.795 4.740 0.003 0.000 0.273 436 N C 1.620 177.152 175.510 0.037 0.000 1.173 436 N CA 0.402 53.447 53.050 -0.008 0.000 0.967 436 N CB 0.715 39.185 38.487 -0.028 0.000 1.109 436 N HN -0.106 nan 8.380 nan 0.000 0.453 437 G N 2.579 111.387 108.800 0.013 0.000 2.462 437 G HA2 -0.142 3.820 3.960 0.003 0.000 0.220 437 G HA3 -0.142 3.820 3.960 0.003 0.000 0.220 437 G C 0.357 175.276 174.900 0.032 0.000 1.121 437 G CA 1.052 46.175 45.100 0.037 0.000 0.758 437 G HN 0.566 nan 8.290 nan 0.000 0.559 438 K N -1.955 118.350 120.400 -0.158 0.000 2.439 438 K HA 0.319 4.641 4.320 0.003 0.000 0.260 438 K C -1.119 175.055 176.600 -0.711 0.000 1.032 438 K CA -1.206 54.782 56.287 -0.499 0.000 0.882 438 K CB 1.336 33.701 32.500 -0.225 0.000 1.420 438 K HN 0.139 nan 8.250 nan 0.000 0.455 439 W N 0.326 121.160 121.300 -0.776 0.000 2.187 439 W HA -0.014 4.648 4.660 0.002 0.000 0.348 439 W C 1.516 177.911 176.519 -0.207 0.000 1.282 439 W CA 0.161 57.247 57.345 -0.432 0.000 1.271 439 W CB 0.234 29.533 29.460 -0.269 0.000 1.170 439 W HN 0.821 nan 8.180 nan 0.000 0.583 440 A N 1.500 124.435 122.820 0.191 0.000 2.024 440 A HA -0.283 4.039 4.320 0.003 0.000 0.220 440 A C 1.649 179.276 177.584 0.071 0.000 1.164 440 A CA 2.022 54.115 52.037 0.094 0.000 0.643 440 A CB -0.804 18.253 19.000 0.095 0.000 0.806 440 A HN 0.733 nan 8.150 nan 0.000 0.451 441 D N -2.181 118.279 120.400 0.101 0.000 2.363 441 D HA 0.250 4.892 4.640 0.003 0.000 0.226 441 D C 1.189 177.525 176.300 0.061 0.000 1.020 441 D CA 1.083 55.126 54.000 0.071 0.000 0.892 441 D CB -0.547 40.290 40.800 0.062 0.000 0.900 441 D HN 0.793 nan 8.370 nan 0.000 0.531 442 G N -0.543 108.273 108.800 0.027 0.000 2.217 442 G HA2 -0.248 3.713 3.960 0.003 0.000 0.246 442 G HA3 -0.248 3.713 3.960 0.003 0.000 0.246 442 G C 0.144 174.959 174.900 -0.142 0.000 0.990 442 G CA 0.022 45.081 45.100 -0.069 0.000 0.627 442 G HN 0.560 nan 8.290 nan 0.000 0.522 443 H N 1.864 120.854 119.070 -0.133 0.000 2.582 443 H HA 0.315 4.873 4.556 0.003 0.000 0.345 443 H C -2.186 173.138 175.328 -0.006 0.000 1.104 443 H CA -0.976 54.982 56.048 -0.150 0.000 1.390 443 H CB 1.308 30.765 29.762 -0.508 0.000 1.461 443 H HN 0.171 nan 8.280 nan 0.000 0.551 444 P HA -0.011 nan 4.420 nan 0.000 0.272 444 P C -0.604 176.797 177.300 0.169 0.000 1.223 444 P CA 0.012 63.146 63.100 0.057 0.000 0.784 444 P CB 0.298 32.067 31.700 0.115 0.000 0.923 445 Y N 0.303 120.643 120.300 0.066 0.000 2.526 445 Y HA 0.328 4.879 4.550 0.002 0.000 0.330 445 Y C 1.126 177.191 175.900 0.275 0.000 1.156 445 Y CA -0.102 58.076 58.100 0.131 0.000 1.419 445 Y CB -0.058 38.331 38.460 -0.118 0.000 1.250 445 Y HN 0.293 nan 8.280 nan 0.000 0.540 446 A N 4.597 127.671 122.820 0.422 0.000 2.304 446 A HA 0.590 4.912 4.320 0.003 0.000 0.323 446 A C -0.641 176.991 177.584 0.080 0.000 1.195 446 A CA -0.802 51.336 52.037 0.168 0.000 0.826 446 A CB 0.788 19.669 19.000 -0.198 0.000 1.184 446 A HN 0.790 nan 8.150 nan 0.000 0.496 447 Q N 1.209 121.054 119.800 0.075 0.000 2.399 447 Q HA 0.560 4.902 4.340 0.003 0.000 0.276 447 Q C -0.780 175.275 176.000 0.092 0.000 1.098 447 Q CA -0.758 54.982 55.803 -0.105 0.000 0.827 447 Q CB 1.631 30.146 28.738 -0.371 0.000 1.386 447 Q HN 0.833 nan 8.270 nan 0.000 0.443 448 H N 0.533 119.513 119.070 -0.149 0.000 3.566 448 H HA 0.158 4.715 4.556 0.002 0.000 0.259 448 H C -0.741 174.609 175.328 0.036 0.000 1.184 448 H CA -0.210 55.879 56.048 0.069 0.000 1.107 448 H CB 0.556 30.411 29.762 0.155 0.000 1.726 448 H HN 0.890 nan 8.280 nan 0.000 0.743 449 H N 1.459 120.582 119.070 0.088 0.000 2.998 449 H HA 0.047 4.604 4.556 0.002 0.000 0.353 449 H C -0.024 175.326 175.328 0.038 0.000 1.099 449 H CA 0.719 56.806 56.048 0.066 0.000 1.393 449 H CB 0.659 30.451 29.762 0.050 0.000 1.343 449 H HN 0.044 nan 8.280 nan 0.000 0.609 450 K N 2.059 122.586 120.400 0.213 0.000 2.679 450 K HA 0.299 4.621 4.320 0.003 0.000 0.188 450 K C -1.506 175.279 176.600 0.309 0.000 1.055 450 K CA -0.331 56.077 56.287 0.202 0.000 1.006 450 K CB 0.854 33.469 32.500 0.193 0.000 1.317 450 K HN 0.252 nan 8.250 nan 0.000 0.584 451 L N 1.390 122.758 121.223 0.242 0.000 2.362 451 L HA 0.661 5.003 4.340 0.003 0.000 0.275 451 L C -1.387 175.586 176.870 0.173 0.000 0.998 451 L CA -0.817 54.158 54.840 0.225 0.000 0.820 451 L CB 1.866 43.994 42.059 0.116 0.000 1.270 451 L HN 0.192 nan 8.230 nan 0.000 0.415 452 V N 3.467 123.513 119.914 0.220 0.000 2.686 452 V HA 0.704 4.826 4.120 0.003 0.000 0.306 452 V C -0.560 175.635 176.094 0.168 0.000 1.065 452 V CA -0.487 61.891 62.300 0.131 0.000 0.894 452 V CB 1.815 33.681 31.823 0.072 0.000 1.004 452 V HN 0.815 nan 8.190 nan 0.000 0.424 453 S N 3.106 118.868 115.700 0.103 0.000 2.526 453 S HA 0.877 5.349 4.470 0.003 0.000 0.293 453 S C -0.920 173.689 174.600 0.014 0.000 1.092 453 S CA -0.460 57.809 58.200 0.115 0.000 0.980 453 S CB 1.785 65.044 63.200 0.099 0.000 1.048 453 S HN 1.318 nan 8.310 nan 0.000 0.483 454 V N 1.200 121.078 119.914 -0.061 0.000 2.735 454 V HA 0.658 4.780 4.120 0.003 0.000 0.310 454 V C -0.493 175.401 176.094 -0.333 0.000 1.061 454 V CA -0.674 61.510 62.300 -0.193 0.000 0.913 454 V CB 1.513 33.243 31.823 -0.156 0.000 1.005 454 V HN 0.878 nan 8.190 nan 0.000 0.428 455 D N 1.842 121.872 120.400 -0.616 0.000 2.882 455 D HA -0.206 4.436 4.640 0.003 0.000 0.229 455 D C 0.821 176.995 176.300 -0.210 0.000 1.167 455 D CA 1.462 55.119 54.000 -0.572 0.000 0.759 455 D CB -1.557 39.132 40.800 -0.185 0.000 1.088 455 D HN 1.297 nan 8.370 nan 0.000 0.425 456 S N -1.898 113.763 115.700 -0.064 0.000 3.491 456 S HA -0.269 4.203 4.470 0.003 0.000 0.371 456 S C 1.143 175.770 174.600 0.045 0.000 0.980 456 S CA 1.218 59.477 58.200 0.099 0.000 1.204 456 S CB -1.004 62.303 63.200 0.179 0.000 0.915 456 S HN 0.690 nan 8.310 nan 0.000 0.482 457 S N -1.222 114.461 115.700 -0.027 0.000 3.448 457 S HA 0.328 4.799 4.470 0.003 0.000 0.254 457 S C 0.214 174.768 174.600 -0.078 0.000 1.102 457 S CA 0.793 58.950 58.200 -0.072 0.000 0.797 457 S CB 1.045 64.127 63.200 -0.197 0.000 0.891 457 S HN 0.450 nan 8.310 nan 0.000 0.474 458 T N 2.629 117.077 114.554 -0.177 0.000 2.921 458 T HA 0.675 5.026 4.350 0.003 0.000 0.297 458 T C -1.580 173.099 174.700 -0.035 0.000 1.013 458 T CA -0.453 61.514 62.100 -0.222 0.000 0.990 458 T CB 1.381 70.016 68.868 -0.389 0.000 1.023 458 T HN 0.448 nan 8.240 nan 0.000 0.447 459 F N 0.606 120.526 119.950 -0.050 0.000 2.619 459 F HA 0.752 5.280 4.527 0.002 0.000 0.308 459 F C -1.684 174.161 175.800 0.075 0.000 1.097 459 F CA -1.736 56.276 58.000 0.020 0.000 0.953 459 F CB 1.147 40.173 39.000 0.043 0.000 1.287 459 F HN 0.564 nan 8.300 nan 0.000 0.446 460 Y N 3.829 124.235 120.300 0.176 0.000 2.331 460 Y HA 0.775 5.327 4.550 0.003 0.000 0.338 460 Y C -1.262 174.769 175.900 0.217 0.000 0.992 460 Y CA -1.075 57.090 58.100 0.108 0.000 1.121 460 Y CB 1.054 39.524 38.460 0.017 0.000 1.184 460 Y HN 0.688 nan 8.280 nan 0.000 0.469 461 I N 6.414 126.765 120.570 -0.365 0.000 2.466 461 I HA 0.711 4.883 4.170 0.003 0.000 0.289 461 I C 0.088 175.772 176.117 -0.722 0.000 1.026 461 I CA -0.455 60.684 61.300 -0.267 0.000 1.078 461 I CB 1.841 39.917 38.000 0.127 0.000 1.249 461 I HN 0.848 nan 8.210 nan 0.000 0.429 462 G N 2.479 110.972 108.800 -0.511 0.000 2.500 462 G HA2 0.225 4.187 3.960 0.003 0.000 0.299 462 G HA3 0.225 4.187 3.960 0.003 0.000 0.299 462 G C -0.036 174.897 174.900 0.055 0.000 1.242 462 G CA 0.284 45.188 45.100 -0.326 0.000 0.859 462 G HN 0.494 nan 8.290 nan 0.000 0.481 463 S N -1.251 114.533 115.700 0.139 0.000 2.511 463 S HA 0.222 4.693 4.470 0.003 0.000 0.214 463 S C 0.813 175.544 174.600 0.218 0.000 0.997 463 S CA 0.504 58.822 58.200 0.196 0.000 0.908 463 S CB 0.210 63.534 63.200 0.207 0.000 0.803 463 S HN 0.435 nan 8.310 nan 0.000 0.504 464 K N 4.109 124.626 120.400 0.195 0.000 2.338 464 K HA 0.248 4.570 4.320 0.003 0.000 0.290 464 K C -0.499 176.025 176.600 -0.127 0.000 1.069 464 K CA -0.284 56.003 56.287 0.000 0.000 0.941 464 K CB -0.365 32.097 32.500 -0.063 0.000 1.023 464 K HN 0.223 nan 8.250 nan 0.000 0.477 465 N N 4.162 122.678 118.700 -0.306 0.000 2.444 465 N HA 0.032 4.773 4.740 0.003 0.000 0.255 465 N C 0.687 175.963 175.510 -0.390 0.000 1.255 465 N CA -0.027 52.749 53.050 -0.458 0.000 0.933 465 N CB 0.696 38.494 38.487 -1.147 0.000 1.143 465 N HN 0.520 nan 8.380 nan 0.000 0.453 466 L N 0.757 121.832 121.223 -0.247 0.000 2.509 466 L HA 0.022 4.363 4.340 0.003 0.000 0.222 466 L C 0.389 177.241 176.870 -0.030 0.000 1.123 466 L CA 0.095 54.857 54.840 -0.130 0.000 0.856 466 L CB -0.379 41.639 42.059 -0.069 0.000 0.985 466 L HN 0.554 nan 8.230 nan 0.000 0.456 467 Y N -1.044 119.248 120.300 -0.013 0.000 2.326 467 Y HA 0.469 5.021 4.550 0.003 0.000 0.333 467 Y C -2.421 173.444 175.900 -0.059 0.000 1.240 467 Y CA -4.260 53.839 58.100 -0.002 0.000 1.365 467 Y CB -1.094 37.358 38.460 -0.013 0.000 1.289 467 Y HN -0.191 nan 8.280 nan 0.000 0.548 468 P HA 0.093 nan 4.420 nan 0.000 0.262 468 P C -1.053 176.115 177.300 -0.221 0.000 1.182 468 P CA 0.636 63.705 63.100 -0.051 0.000 0.761 468 P CB 0.545 32.194 31.700 -0.086 0.000 0.795 469 S N 1.710 117.207 115.700 -0.339 0.000 2.542 469 S HA 0.446 4.918 4.470 0.003 0.000 0.276 469 S C -1.448 173.082 174.600 -0.116 0.000 1.148 469 S CA -0.815 57.142 58.200 -0.407 0.000 0.886 469 S CB 0.826 63.811 63.200 -0.358 0.000 1.109 469 S HN 0.320 nan 8.310 nan 0.000 0.458 470 W N 2.605 123.859 121.300 -0.076 0.000 1.710 470 W HA 0.491 5.152 4.660 0.001 0.000 0.326 470 W C -0.778 175.718 176.519 -0.037 0.000 0.801 470 W CA -1.037 56.326 57.345 0.030 0.000 2.715 470 W CB -0.606 28.842 29.460 -0.021 0.000 1.934 470 W HN 0.476 nan 8.180 nan 0.000 0.609 471 L N 0.530 121.798 121.223 0.076 0.000 2.331 471 L HA 0.500 4.841 4.340 0.003 0.000 0.268 471 L C 0.348 177.252 176.870 0.058 0.000 1.015 471 L CA -1.341 53.482 54.840 -0.029 0.000 0.807 471 L CB 0.738 42.730 42.059 -0.112 0.000 1.293 471 L HN -0.302 nan 8.230 nan 0.000 0.451 472 Q N 1.173 121.023 119.800 0.083 0.000 2.307 472 Q HA 0.310 4.652 4.340 0.003 0.000 0.259 472 Q C -1.243 174.901 176.000 0.239 0.000 0.998 472 Q CA 0.306 56.206 55.803 0.162 0.000 0.923 472 Q CB 0.735 29.557 28.738 0.140 0.000 1.196 472 Q HN 0.286 nan 8.270 nan 0.000 0.416 473 D N 0.972 121.503 120.400 0.218 0.000 2.559 473 D HA 0.603 5.245 4.640 0.003 0.000 0.250 473 D C -1.384 174.954 176.300 0.062 0.000 1.135 473 D CA -0.404 53.702 54.000 0.178 0.000 0.955 473 D CB 1.898 42.769 40.800 0.117 0.000 1.442 473 D HN 0.309 nan 8.370 nan 0.000 0.471 474 F N -0.449 119.399 119.950 -0.170 0.000 2.665 474 F HA 0.556 5.085 4.527 0.003 0.000 0.308 474 F C -0.837 174.825 175.800 -0.231 0.000 1.112 474 F CA -0.057 57.711 58.000 -0.387 0.000 0.972 474 F CB 1.942 40.545 39.000 -0.662 0.000 1.295 474 F HN 0.421 nan 8.300 nan 0.000 0.440 475 G N 2.106 110.200 108.800 -1.177 0.000 2.559 475 G HA2 0.460 4.422 3.960 0.003 0.000 0.291 475 G HA3 0.460 4.422 3.960 0.003 0.000 0.291 475 G C -2.606 171.595 174.900 -1.165 0.000 1.424 475 G CA -0.711 43.806 45.100 -0.971 0.000 0.786 475 G HN 0.620 nan 8.290 nan 0.000 0.485 476 Y N -0.535 119.388 120.300 -0.628 0.000 2.393 476 Y HA 0.642 5.194 4.550 0.003 0.000 0.341 476 Y C 0.389 176.096 175.900 -0.322 0.000 0.988 476 Y CA -0.830 57.036 58.100 -0.391 0.000 1.078 476 Y CB 2.449 40.755 38.460 -0.256 0.000 1.203 476 Y HN 0.265 nan 8.280 nan 0.000 0.453 477 I N 4.177 124.736 120.570 -0.018 0.000 2.355 477 I HA 0.370 4.542 4.170 0.003 0.000 0.288 477 I C -1.050 174.926 176.117 -0.235 0.000 0.999 477 I CA -0.842 60.407 61.300 -0.084 0.000 1.163 477 I CB 1.208 39.209 38.000 0.002 0.000 1.316 477 I HN 0.233 nan 8.210 nan 0.000 0.454 478 V N 5.750 125.339 119.914 -0.542 0.000 2.409 478 V HA 0.266 4.388 4.120 0.003 0.000 0.291 478 V C -0.053 175.671 176.094 -0.616 0.000 1.020 478 V CA -0.620 61.286 62.300 -0.656 0.000 0.848 478 V CB 1.767 32.963 31.823 -1.045 0.000 0.990 478 V HN 0.718 nan 8.190 nan 0.000 0.430 479 E N 3.274 123.277 120.200 -0.329 0.000 2.028 479 E HA 0.520 4.872 4.350 0.003 0.000 0.266 479 E C -0.599 175.918 176.600 -0.138 0.000 0.962 479 E CA -0.081 56.197 56.400 -0.203 0.000 0.784 479 E CB 0.871 30.518 29.700 -0.087 0.000 1.114 479 E HN 0.654 nan 8.360 nan 0.000 0.414 480 S N 4.974 120.617 115.700 -0.095 0.000 2.536 480 S HA 0.296 4.768 4.470 0.003 0.000 0.246 480 S C -2.352 172.286 174.600 0.063 0.000 1.077 480 S CA -1.203 56.983 58.200 -0.024 0.000 1.091 480 S CB 1.056 64.218 63.200 -0.063 0.000 1.148 480 S HN 0.339 nan 8.310 nan 0.000 0.447 481 P HA -0.148 nan 4.420 nan 0.000 0.216 481 P C 1.376 178.731 177.300 0.091 0.000 1.150 481 P CA 0.967 64.111 63.100 0.074 0.000 0.843 481 P CB 0.215 31.947 31.700 0.053 0.000 0.787 482 E N -0.220 120.025 120.200 0.076 0.000 2.033 482 E HA -0.259 4.093 4.350 0.003 0.000 0.199 482 E C 1.921 178.609 176.600 0.146 0.000 1.011 482 E CA 1.624 58.077 56.400 0.088 0.000 0.815 482 E CB -0.568 29.170 29.700 0.063 0.000 0.755 482 E HN 0.105 nan 8.360 nan 0.000 0.451 483 A N 0.802 123.719 122.820 0.163 0.000 1.969 483 A HA -0.019 4.302 4.320 0.003 0.000 0.218 483 A C 2.309 180.090 177.584 0.329 0.000 1.169 483 A CA 1.640 53.847 52.037 0.282 0.000 0.635 483 A CB -0.553 18.479 19.000 0.053 0.000 0.810 483 A HN 0.421 nan 8.150 nan 0.000 0.445 484 A N -0.099 122.889 122.820 0.280 0.000 1.969 484 A HA -0.094 4.227 4.320 0.003 0.000 0.218 484 A C 2.063 179.690 177.584 0.073 0.000 1.169 484 A CA 1.670 53.804 52.037 0.163 0.000 0.635 484 A CB -0.329 18.817 19.000 0.243 0.000 0.810 484 A HN 0.529 nan 8.150 nan 0.000 0.445 485 K N -0.440 120.018 120.400 0.096 0.000 2.148 485 K HA -0.116 4.206 4.320 0.003 0.000 0.204 485 K C 2.242 178.866 176.600 0.041 0.000 1.050 485 K CA 1.440 57.763 56.287 0.059 0.000 0.942 485 K CB -0.142 32.395 32.500 0.061 0.000 0.724 485 K HN 0.598 nan 8.250 nan 0.000 0.446 486 Q N 0.492 120.347 119.800 0.092 0.000 2.079 486 Q HA -0.136 4.205 4.340 0.003 0.000 0.200 486 Q C 2.111 178.084 176.000 -0.045 0.000 0.974 486 Q CA 0.992 56.831 55.803 0.061 0.000 0.840 486 Q CB -0.122 28.734 28.738 0.197 0.000 0.898 486 Q HN 0.169 nan 8.270 nan 0.000 0.430 487 L N 1.312 122.510 121.223 -0.043 0.000 2.079 487 L HA -0.207 4.135 4.340 0.003 0.000 0.210 487 L C 1.384 178.172 176.870 -0.136 0.000 1.081 487 L CA 1.900 56.637 54.840 -0.171 0.000 0.752 487 L CB -0.419 41.457 42.059 -0.304 0.000 0.896 487 L HN 0.106 nan 8.230 nan 0.000 0.433 488 D N -0.010 120.339 120.400 -0.086 0.000 2.084 488 D HA -0.134 4.508 4.640 0.003 0.000 0.196 488 D C 2.186 178.420 176.300 -0.111 0.000 0.985 488 D CA 1.671 55.621 54.000 -0.083 0.000 0.826 488 D CB -0.264 40.509 40.800 -0.045 0.000 0.978 488 D HN 0.496 nan 8.370 nan 0.000 0.456 489 A N 0.823 123.588 122.820 -0.092 0.000 1.930 489 A HA -0.132 4.189 4.320 0.003 0.000 0.217 489 A C 1.952 179.448 177.584 -0.147 0.000 1.175 489 A CA 1.293 53.269 52.037 -0.103 0.000 0.627 489 A CB -0.080 18.882 19.000 -0.062 0.000 0.815 489 A HN -0.004 nan 8.150 nan 0.000 0.443 490 K N -1.482 118.830 120.400 -0.146 0.000 2.356 490 K HA 0.349 4.671 4.320 0.003 0.000 0.195 490 K C 1.361 177.861 176.600 -0.167 0.000 1.037 490 K CA 0.473 56.675 56.287 -0.142 0.000 1.014 490 K CB 0.267 32.691 32.500 -0.127 0.000 0.815 490 K HN 0.552 nan 8.250 nan 0.000 0.507 491 L N -1.277 119.826 121.223 -0.200 0.000 2.603 491 L HA 0.195 4.536 4.340 0.003 0.000 0.189 491 L C 1.577 178.303 176.870 -0.239 0.000 1.082 491 L CA 0.164 54.914 54.840 -0.149 0.000 0.921 491 L CB -0.056 42.004 42.059 0.003 0.000 1.694 491 L HN -0.121 nan 8.230 nan 0.000 0.491 492 L N 0.602 121.727 121.223 -0.163 0.000 2.056 492 L HA -0.152 4.190 4.340 0.003 0.000 0.207 492 L C 1.977 178.780 176.870 -0.112 0.000 1.078 492 L CA 1.297 56.071 54.840 -0.110 0.000 0.749 492 L CB -0.594 41.416 42.059 -0.083 0.000 0.901 492 L HN 0.352 nan 8.230 nan 0.000 0.433 493 D N -0.086 120.219 120.400 -0.158 0.000 2.084 493 D HA -0.126 4.515 4.640 0.003 0.000 0.194 493 D C -0.483 175.672 176.300 -0.242 0.000 0.990 493 D CA 1.339 55.254 54.000 -0.143 0.000 0.826 493 D CB -1.617 39.096 40.800 -0.145 0.000 0.971 493 D HN 0.252 nan 8.370 nan 0.000 0.453 494 P HA -0.140 nan 4.420 nan 0.000 0.217 494 P C 1.535 178.521 177.300 -0.525 0.000 1.150 494 P CA 1.359 64.064 63.100 -0.659 0.000 0.832 494 P CB -0.081 30.843 31.700 -1.293 0.000 0.787 495 Q N -1.280 118.240 119.800 -0.466 0.000 2.084 495 Q HA -0.183 4.158 4.340 0.003 0.000 0.202 495 Q C 2.109 178.189 176.000 0.133 0.000 0.978 495 Q CA 1.459 57.309 55.803 0.078 0.000 0.844 495 Q CB -0.648 28.244 28.738 0.257 0.000 0.898 495 Q HN 0.305 nan 8.270 nan 0.000 0.426 496 W N 1.588 122.808 121.300 -0.133 0.000 2.418 496 W HA -0.153 4.507 4.660 0.001 0.000 0.292 496 W C 1.976 178.381 176.519 -0.191 0.000 1.213 496 W CA 1.353 58.623 57.345 -0.125 0.000 1.283 496 W CB 0.042 29.423 29.460 -0.133 0.000 1.119 496 W HN 0.201 nan 8.180 nan 0.000 0.542 497 K N 0.026 120.234 120.400 -0.320 0.000 2.044 497 K HA -0.278 4.044 4.320 0.003 0.000 0.210 497 K C 1.712 177.893 176.600 -0.698 0.000 1.049 497 K CA 2.275 58.216 56.287 -0.577 0.000 0.927 497 K CB -0.857 31.209 32.500 -0.723 0.000 0.713 497 K HN 0.201 nan 8.250 nan 0.000 0.443 498 Y N -0.227 119.912 120.300 -0.268 0.000 2.436 498 Y HA 0.079 4.630 4.550 0.002 0.000 0.288 498 Y C 2.411 178.085 175.900 -0.377 0.000 1.112 498 Y CA 0.523 58.450 58.100 -0.289 0.000 1.220 498 Y CB 0.412 38.722 38.460 -0.251 0.000 1.073 498 Y HN 0.052 nan 8.280 nan 0.000 0.552 499 S N 0.195 115.730 115.700 -0.274 0.000 2.470 499 S HA -0.158 4.313 4.470 0.003 0.000 0.225 499 S C 1.889 176.164 174.600 -0.542 0.000 1.006 499 S CA 0.782 58.806 58.200 -0.293 0.000 0.934 499 S CB -0.291 62.882 63.200 -0.045 0.000 0.778 499 S HN 0.595 nan 8.310 nan 0.000 0.517 500 Q N 1.388 120.571 119.800 -1.030 0.000 2.291 500 Q HA -0.096 4.246 4.340 0.003 0.000 0.206 500 Q C 1.072 176.728 176.000 -0.572 0.000 0.976 500 Q CA 1.057 56.058 55.803 -1.337 0.000 0.875 500 Q CB -0.331 27.400 28.738 -1.678 0.000 0.927 500 Q HN 0.278 nan 8.270 nan 0.000 0.450 501 E N 1.273 121.233 120.200 -0.400 0.000 2.268 501 E HA -0.110 4.242 4.350 0.003 0.000 0.195 501 E C 1.858 178.368 176.600 -0.149 0.000 0.995 501 E CA 1.690 57.957 56.400 -0.221 0.000 0.836 501 E CB -0.077 29.524 29.700 -0.165 0.000 0.763 501 E HN 0.688 nan 8.360 nan 0.000 0.491 502 T N -2.070 112.396 114.554 -0.147 0.000 3.107 502 T HA 0.379 4.731 4.350 0.003 0.000 0.249 502 T C 0.850 175.533 174.700 -0.027 0.000 1.096 502 T CA 0.176 62.238 62.100 -0.065 0.000 1.012 502 T CB 0.078 68.928 68.868 -0.031 0.000 0.977 502 T HN 0.058 nan 8.240 nan 0.000 0.527 503 A N 1.990 124.782 122.820 -0.046 0.000 2.511 503 A HA 0.449 4.771 4.320 0.003 0.000 0.242 503 A C 1.678 179.291 177.584 0.048 0.000 1.069 503 A CA 0.188 52.255 52.037 0.050 0.000 0.763 503 A CB 0.164 19.230 19.000 0.110 0.000 1.001 503 A HN 0.552 nan 8.150 nan 0.000 0.498 504 T N -0.365 114.231 114.554 0.071 0.000 3.035 504 T HA 0.236 4.587 4.350 0.003 0.000 0.259 504 T C 0.367 175.107 174.700 0.066 0.000 1.078 504 T CA 0.862 62.996 62.100 0.058 0.000 1.132 504 T CB -0.198 68.704 68.868 0.057 0.000 0.900 504 T HN 0.451 nan 8.240 nan 0.000 0.480 505 V N 1.728 121.697 119.914 0.092 0.000 2.686 505 V HA 0.649 4.770 4.120 0.003 0.000 0.306 505 V C -1.636 174.533 176.094 0.124 0.000 1.065 505 V CA -0.946 61.412 62.300 0.097 0.000 0.894 505 V CB 1.930 33.811 31.823 0.096 0.000 1.004 505 V HN 0.350 nan 8.190 nan 0.000 0.424 506 D N 2.413 122.872 120.400 0.098 0.000 2.351 506 D HA 0.184 4.826 4.640 0.003 0.000 0.235 506 D C 0.471 176.761 176.300 -0.016 0.000 1.331 506 D CA -0.523 53.509 54.000 0.054 0.000 0.959 506 D CB 0.939 41.806 40.800 0.112 0.000 1.432 506 D HN 0.507 nan 8.370 nan 0.000 0.544 507 Y N 2.680 123.006 120.300 0.043 0.000 2.181 507 Y HA -0.121 4.430 4.550 0.002 0.000 0.284 507 Y C 1.814 177.729 175.900 0.024 0.000 1.179 507 Y CA 1.745 59.858 58.100 0.021 0.000 1.179 507 Y CB -0.845 37.613 38.460 -0.004 0.000 0.973 507 Y HN 0.255 nan 8.280 nan 0.000 0.519 508 A N 0.710 123.147 122.820 -0.637 0.000 2.067 508 A HA -0.029 4.293 4.320 0.003 0.000 0.219 508 A C 2.126 179.652 177.584 -0.098 0.000 1.158 508 A CA 1.314 53.160 52.037 -0.319 0.000 0.661 508 A CB -0.469 18.263 19.000 -0.446 0.000 0.801 508 A HN 0.586 nan 8.150 nan 0.000 0.452 509 R N -2.062 118.395 120.500 -0.072 0.000 2.508 509 R HA 0.261 4.603 4.340 0.003 0.000 0.300 509 R C 1.000 177.301 176.300 0.002 0.000 0.970 509 R CA 0.451 56.537 56.100 -0.023 0.000 1.102 509 R CB 0.370 30.655 30.300 -0.023 0.000 1.246 509 R HN 0.575 nan 8.270 nan 0.000 0.539 510 G N 1.905 110.719 108.800 0.023 0.000 2.179 510 G HA2 -0.281 3.680 3.960 0.003 0.000 0.257 510 G HA3 -0.281 3.680 3.960 0.003 0.000 0.257 510 G C 0.132 175.051 174.900 0.032 0.000 1.010 510 G CA 0.063 45.185 45.100 0.036 0.000 0.736 510 G HN 0.258 nan 8.290 nan 0.000 0.513 511 I N -0.087 120.502 120.570 0.032 0.000 2.352 511 I HA 0.433 4.605 4.170 0.003 0.000 0.290 511 I C 0.659 176.804 176.117 0.047 0.000 1.036 511 I CA -0.417 60.903 61.300 0.032 0.000 1.336 511 I CB 1.494 39.510 38.000 0.027 0.000 1.407 511 I HN 0.191 nan 8.210 nan 0.000 0.497 512 c N 6.838 125.462 118.600 0.040 0.000 3.493 512 c HA 0.350 4.922 4.570 0.003 0.000 0.228 512 c C -0.675 173.435 174.090 0.034 0.000 1.227 512 c CA -0.556 55.799 56.329 0.043 0.000 1.291 512 c CB -0.951 41.584 42.510 0.042 0.000 1.820 512 c HN 0.713 nan 8.230 nan 0.000 0.547 513 N N 3.051 121.772 118.700 0.034 0.000 2.976 513 N HA 0.620 5.361 4.740 0.003 0.000 0.255 513 N C -0.194 175.334 175.510 0.029 0.000 1.312 513 N CA 0.265 53.331 53.050 0.027 0.000 0.897 513 N CB 1.549 40.050 38.487 0.023 0.000 1.184 513 N HN 0.830 nan 8.380 nan 0.000 0.497 514 A N 0.000 122.837 122.820 0.028 0.000 2.254 514 A HA 0.000 4.322 4.320 0.003 0.000 0.244 514 A CA 0.000 52.054 52.037 0.028 0.000 0.836 514 A CB 0.000 19.021 19.000 0.036 0.000 0.831 514 A HN 0.000 nan 8.150 nan 0.000 0.486