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 1br8_1_I DATA FIRST_RESID 7 DATA SEQUENCE IcTAKPRDIP MNPMcIYRSP EXXXXXXXXX XXXXXXXTNR RVWELSKANS DATA SEQUENCE RFATTFYQHL ADSKNDNDNI FLSPLSISTA FAMTKLGAcN DTLQQLMEVF DATA SEQUENCE KFDTISEKTS DQIHFFFAKL NcRLYRKANK SSKLVSANRL FGDKSLTFNE DATA SEQUENCE TYQDISELVY GAKLQPLDFK ENAEQSRAAI NKWVSNKTEG RITDVIPSEA DATA SEQUENCE INELTVLVLV NTIYFKGLWK SKFSPENTRK ELFYKADGES cSASMMYQEG DATA SEQUENCE KFRYRRVAEG TQVLELPFKG DDITMVLILP KPEKSLAKVE KELTPEVLQE DATA SEQUENCE WLDELEEMML VVHMPRFRIE DGFSLKEQLQ DMGLVDLFSP EKSKLPGIVA DATA SEQUENCE EGRDDLYVSD AFHKAFLEVN EEXXXXXAST AVVIAGRSLN PNRVTFKANR DATA SEQUENCE PFLVFIREVP LNTIIFMGRV ANPcV 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.122 176.117 0.008 0.000 1.063 7 I CA 0.000 61.307 61.300 0.012 0.000 1.566 7 I CB 0.000 38.009 38.000 0.015 0.000 1.214 8 c N 2.061 120.659 118.600 -0.002 0.000 2.208 8 c HA -0.017 4.552 4.570 -0.000 0.000 0.283 8 c C 1.178 175.263 174.090 -0.010 0.000 0.672 8 c CA 0.921 57.243 56.329 -0.013 0.000 2.921 8 c CB -2.362 40.150 42.510 0.003 0.000 1.719 8 c HN 1.102 nan 8.230 nan 0.000 0.397 9 T N -0.179 114.354 114.554 -0.035 0.000 10.732 9 T HA -0.342 4.008 4.350 -0.000 0.000 0.396 9 T C 0.458 175.175 174.700 0.028 0.000 1.605 9 T CA 2.165 64.254 62.100 -0.018 0.000 2.571 9 T CB -1.128 67.737 68.868 -0.004 0.000 2.779 9 T HN 2.503 nan 8.240 nan 0.000 1.025 10 A N 2.135 124.975 122.820 0.033 0.000 2.910 10 A HA 0.574 4.894 4.320 -0.000 0.000 0.316 10 A C 0.354 177.983 177.584 0.076 0.000 1.493 10 A CA 0.090 52.158 52.037 0.051 0.000 1.150 10 A CB -0.212 18.809 19.000 0.035 0.000 1.159 10 A HN 0.699 nan 8.150 nan 0.000 0.526 11 K N 1.046 121.523 120.400 0.127 0.000 2.536 11 K HA 0.195 4.515 4.320 -0.000 0.000 0.335 11 K C -3.213 173.538 176.600 0.253 0.000 1.390 11 K CA -0.979 55.411 56.287 0.171 0.000 1.083 11 K CB 0.547 33.167 32.500 0.200 0.000 1.416 11 K HN 0.089 nan 8.250 nan 0.000 0.509 12 P HA -0.057 nan 4.420 nan 0.000 0.271 12 P C -0.445 176.822 177.300 -0.055 0.000 1.601 12 P CA 0.145 63.300 63.100 0.092 0.000 0.856 12 P CB -0.191 31.538 31.700 0.049 0.000 1.820 13 R N -1.345 119.033 120.500 -0.203 0.000 3.922 13 R HA -0.151 4.189 4.340 -0.000 0.000 0.447 13 R C -0.098 176.063 176.300 -0.232 0.000 1.035 13 R CA 1.360 57.132 56.100 -0.546 0.000 1.289 13 R CB -2.401 27.549 30.300 -0.583 0.000 1.906 13 R HN 0.429 nan 8.270 nan 0.000 0.540 14 D N 1.603 121.950 120.400 -0.090 0.000 2.982 14 D HA 0.171 4.811 4.640 -0.000 0.000 0.238 14 D C 0.105 176.390 176.300 -0.025 0.000 1.168 14 D CA 0.373 54.345 54.000 -0.046 0.000 0.947 14 D CB -0.336 40.456 40.800 -0.013 0.000 1.147 14 D HN 0.345 nan 8.370 nan 0.000 0.450 15 I N 0.762 121.304 120.570 -0.047 0.000 2.563 15 I HA 0.182 4.352 4.170 -0.000 0.000 0.285 15 I C -2.321 173.775 176.117 -0.035 0.000 1.123 15 I CA -1.974 59.318 61.300 -0.014 0.000 1.059 15 I CB 2.171 40.200 38.000 0.048 0.000 1.229 15 I HN -0.148 nan 8.210 nan 0.000 0.442 16 P HA 0.377 nan 4.420 nan 0.000 0.270 16 P C -0.691 176.596 177.300 -0.021 0.000 1.227 16 P CA -0.158 62.925 63.100 -0.028 0.000 0.788 16 P CB 0.773 32.462 31.700 -0.019 0.000 0.926 17 M N -0.428 119.161 119.600 -0.018 0.000 2.682 17 M HA 0.141 4.621 4.480 -0.000 0.000 0.272 17 M C -0.514 175.785 176.300 -0.001 0.000 1.232 17 M CA -0.734 54.559 55.300 -0.011 0.000 0.849 17 M CB 1.756 34.356 32.600 0.001 0.000 1.695 17 M HN 0.197 nan 8.290 nan 0.000 0.481 18 N N 3.381 122.078 118.700 -0.005 0.000 2.014 18 N HA -0.109 4.631 4.740 -0.000 0.000 0.265 18 N C -1.984 173.546 175.510 0.033 0.000 1.300 18 N CA 0.096 53.154 53.050 0.012 0.000 1.098 18 N CB -0.079 38.401 38.487 -0.012 0.000 1.458 18 N HN 0.239 nan 8.380 nan 0.000 0.480 19 P HA 0.010 nan 4.420 nan 0.000 0.228 19 P C 0.223 177.542 177.300 0.031 0.000 1.764 19 P CA 0.186 63.302 63.100 0.027 0.000 0.929 19 P CB 0.362 32.071 31.700 0.016 0.000 1.675 20 M N -0.329 119.295 119.600 0.040 0.000 2.398 20 M HA 0.104 4.584 4.480 -0.000 0.000 0.261 20 M C -0.164 176.161 176.300 0.043 0.000 1.125 20 M CA 1.414 56.735 55.300 0.035 0.000 1.183 20 M CB 0.481 33.099 32.600 0.031 0.000 1.322 20 M HN -0.018 nan 8.290 nan 0.000 0.467 21 c N 1.463 120.098 118.600 0.058 0.000 2.535 21 c HA 0.650 5.220 4.570 -0.000 0.000 0.319 21 c C -0.622 173.528 174.090 0.099 0.000 1.171 21 c CA -1.448 54.925 56.329 0.073 0.000 1.394 21 c CB 1.275 43.827 42.510 0.071 0.000 1.990 21 c HN 0.300 nan 8.230 nan 0.000 0.466 22 I N 2.562 123.196 120.570 0.107 0.000 2.498 22 I HA 0.364 4.534 4.170 -0.000 0.000 0.290 22 I C -1.065 175.154 176.117 0.170 0.000 1.032 22 I CA -0.379 60.994 61.300 0.121 0.000 1.073 22 I CB 1.751 39.793 38.000 0.070 0.000 1.251 22 I HN 0.783 nan 8.210 nan 0.000 0.426 23 Y N 6.373 126.709 120.300 0.060 0.000 2.364 23 Y HA 0.528 5.078 4.550 -0.000 0.000 0.340 23 Y C -0.276 175.662 175.900 0.063 0.000 0.975 23 Y CA -0.872 57.267 58.100 0.064 0.000 1.089 23 Y CB 1.293 39.801 38.460 0.080 0.000 1.192 23 Y HN 0.549 nan 8.280 nan 0.000 0.454 24 R N 3.964 124.110 120.500 -0.589 0.000 2.229 24 R HA 0.445 4.785 4.340 -0.000 0.000 0.332 24 R C -0.537 175.348 176.300 -0.691 0.000 0.989 24 R CA -0.274 55.560 56.100 -0.443 0.000 0.842 24 R CB 0.695 30.856 30.300 -0.232 0.000 1.119 24 R HN 0.813 nan 8.270 nan 0.000 0.456 25 S N 5.687 121.190 115.700 -0.329 0.000 2.568 25 S HA 0.136 4.606 4.470 -0.000 0.000 0.282 25 S C -2.162 172.386 174.600 -0.086 0.000 1.338 25 S CA -0.784 57.341 58.200 -0.124 0.000 1.045 25 S CB 0.698 63.951 63.200 0.089 0.000 0.873 25 S HN 0.514 nan 8.310 nan 0.000 0.516 26 P HA 0.156 nan 4.420 nan 0.000 0.272 26 P C 0.214 177.529 177.300 0.026 0.000 1.223 26 P CA -0.364 62.745 63.100 0.014 0.000 0.784 26 P CB 0.473 32.211 31.700 0.063 0.000 0.923 45 N N 0.752 119.414 118.700 -0.063 0.000 6.841 45 N HA -0.154 4.586 4.740 -0.000 0.000 0.420 45 N C -0.195 175.291 175.510 -0.041 0.000 0.944 45 N CA 0.440 53.461 53.050 -0.050 0.000 1.444 45 N CB -0.427 38.012 38.487 -0.080 0.000 0.807 45 N HN 0.741 nan 8.380 nan 0.000 0.332 46 R N -0.007 120.488 120.500 -0.008 0.000 3.361 46 R HA 0.487 4.827 4.340 -0.000 0.000 0.188 46 R C 0.680 176.985 176.300 0.008 0.000 1.441 46 R CA -0.852 55.246 56.100 -0.003 0.000 0.810 46 R CB 0.570 30.874 30.300 0.008 0.000 1.658 46 R HN 0.441 nan 8.270 nan 0.000 0.483 47 R N 1.259 121.739 120.500 -0.033 0.000 2.362 47 R HA 0.079 4.419 4.340 -0.000 0.000 0.227 47 R C 1.671 177.835 176.300 -0.226 0.000 0.905 47 R CA 0.395 56.422 56.100 -0.121 0.000 1.067 47 R CB 0.541 30.700 30.300 -0.235 0.000 1.078 47 R HN 0.391 nan 8.270 nan 0.000 0.516 48 V N -1.594 118.245 119.914 -0.125 0.000 3.510 48 V HA -0.061 4.059 4.120 -0.000 0.000 0.270 48 V C 1.689 177.753 176.094 -0.049 0.000 1.201 48 V CA 0.468 62.691 62.300 -0.130 0.000 1.166 48 V CB -0.715 31.064 31.823 -0.073 0.000 0.825 48 V HN 0.438 nan 8.190 nan 0.000 0.484 49 W N 1.758 122.972 121.300 -0.144 0.000 2.388 49 W HA -0.069 4.591 4.660 0.000 0.000 0.294 49 W C 1.908 178.370 176.519 -0.096 0.000 1.212 49 W CA 1.663 58.949 57.345 -0.100 0.000 1.271 49 W CB 0.097 29.508 29.460 -0.082 0.000 1.126 49 W HN 0.386 nan 8.180 nan 0.000 0.535 50 E N 0.913 121.078 120.200 -0.058 0.000 2.072 50 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 50 E C 2.120 178.618 176.600 -0.171 0.000 0.985 50 E CA 1.189 57.508 56.400 -0.134 0.000 0.801 50 E CB -0.926 28.719 29.700 -0.091 0.000 0.750 50 E HN 0.279 nan 8.360 nan 0.000 0.452 51 L N 1.821 122.942 121.223 -0.171 0.000 2.046 51 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 51 L C 2.499 179.269 176.870 -0.165 0.000 1.077 51 L CA 2.149 56.912 54.840 -0.128 0.000 0.747 51 L CB -0.737 41.220 42.059 -0.170 0.000 0.896 51 L HN 0.099 nan 8.230 nan 0.000 0.432 52 S N -1.388 114.174 115.700 -0.230 0.000 2.383 52 S HA -0.245 4.225 4.470 -0.000 0.000 0.227 52 S C 2.149 176.584 174.600 -0.275 0.000 1.026 52 S CA 1.224 59.283 58.200 -0.236 0.000 0.981 52 S CB -0.577 62.481 63.200 -0.236 0.000 0.818 52 S HN 0.499 nan 8.310 nan 0.000 0.472 53 K N 1.236 121.388 120.400 -0.414 0.000 2.148 53 K HA 0.091 4.411 4.320 -0.000 0.000 0.204 53 K C 2.249 178.746 176.600 -0.173 0.000 1.050 53 K CA 0.957 56.998 56.287 -0.410 0.000 0.942 53 K CB -0.468 31.696 32.500 -0.559 0.000 0.724 53 K HN 0.500 nan 8.250 nan 0.000 0.446 54 A N 1.337 124.107 122.820 -0.084 0.000 1.854 54 A HA -0.137 4.183 4.320 -0.000 0.000 0.214 54 A C 1.707 179.328 177.584 0.062 0.000 1.192 54 A CA 1.498 53.559 52.037 0.039 0.000 0.611 54 A CB -0.641 18.463 19.000 0.173 0.000 0.832 54 A HN 0.293 nan 8.150 nan 0.000 0.442 55 N N 0.425 119.163 118.700 0.064 0.000 2.334 55 N HA -0.092 4.648 4.740 -0.000 0.000 0.187 55 N C 1.594 177.175 175.510 0.119 0.000 1.016 55 N CA 1.499 54.614 53.050 0.110 0.000 0.879 55 N CB -0.266 38.249 38.487 0.046 0.000 0.965 55 N HN 0.427 nan 8.380 nan 0.000 0.438 56 S N -0.513 115.209 115.700 0.035 0.000 2.486 56 S HA 0.191 4.660 4.470 -0.000 0.000 0.220 56 S C 1.707 176.332 174.600 0.042 0.000 1.011 56 S CA -0.121 58.096 58.200 0.028 0.000 0.921 56 S CB 0.610 63.774 63.200 -0.060 0.000 0.785 56 S HN 0.294 nan 8.310 nan 0.000 0.517 57 R N 0.178 120.703 120.500 0.042 0.000 2.075 57 R HA 0.008 4.348 4.340 -0.000 0.000 0.232 57 R C 1.976 178.323 176.300 0.077 0.000 1.126 57 R CA 1.344 57.468 56.100 0.039 0.000 0.963 57 R CB -0.382 29.937 30.300 0.031 0.000 0.858 57 R HN 0.449 nan 8.270 nan 0.000 0.435 58 F N 1.517 121.447 119.950 -0.033 0.000 2.186 58 F HA -0.075 4.451 4.527 -0.000 0.000 0.299 58 F C 2.168 177.990 175.800 0.038 0.000 1.090 58 F CA 1.033 59.001 58.000 -0.054 0.000 1.307 58 F CB -0.198 38.724 39.000 -0.130 0.000 1.019 58 F HN -0.038 nan 8.300 nan 0.000 0.489 59 A N 0.310 123.204 122.820 0.123 0.000 1.851 59 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 59 A C 2.314 179.948 177.584 0.083 0.000 1.195 59 A CA 2.914 55.004 52.037 0.090 0.000 0.622 59 A CB -1.654 17.441 19.000 0.158 0.000 0.831 59 A HN 0.531 nan 8.150 nan 0.000 0.444 60 T N -3.528 111.076 114.554 0.084 0.000 2.770 60 T HA -0.114 4.236 4.350 -0.000 0.000 0.263 60 T C 1.854 176.604 174.700 0.084 0.000 1.039 60 T CA 2.006 64.174 62.100 0.113 0.000 1.142 60 T CB -1.156 67.750 68.868 0.064 0.000 0.868 60 T HN 0.312 nan 8.240 nan 0.000 0.435 61 T N 1.497 116.054 114.554 0.006 0.000 2.665 61 T HA -0.043 4.307 4.350 -0.000 0.000 0.268 61 T C 1.356 176.046 174.700 -0.016 0.000 1.035 61 T CA 1.686 63.779 62.100 -0.012 0.000 1.151 61 T CB -0.649 68.199 68.868 -0.034 0.000 0.862 61 T HN 0.469 nan 8.240 nan 0.000 0.438 62 F N 0.452 120.149 119.950 -0.422 0.000 2.128 62 F HA -0.050 4.477 4.527 -0.000 0.000 0.295 62 F C 2.221 177.855 175.800 -0.278 0.000 1.100 62 F CA 0.893 58.556 58.000 -0.562 0.000 1.260 62 F CB -0.511 37.744 39.000 -1.242 0.000 1.009 62 F HN 0.155 nan 8.300 nan 0.000 0.476 63 Y N 1.632 121.907 120.300 -0.041 0.000 2.114 63 Y HA -0.350 4.200 4.550 0.000 0.000 0.282 63 Y C 2.497 178.285 175.900 -0.188 0.000 1.165 63 Y CA 2.419 60.473 58.100 -0.077 0.000 1.148 63 Y CB -0.762 37.697 38.460 -0.002 0.000 0.972 63 Y HN 0.251 nan 8.280 nan 0.000 0.504 64 Q N -1.134 118.634 119.800 -0.053 0.000 2.077 64 Q HA -0.281 4.059 4.340 -0.000 0.000 0.206 64 Q C 1.971 177.751 176.000 -0.366 0.000 0.989 64 Q CA 2.094 57.796 55.803 -0.168 0.000 0.853 64 Q CB -0.455 28.215 28.738 -0.115 0.000 0.907 64 Q HN 0.678 nan 8.270 nan 0.000 0.418 65 H N 0.210 119.025 119.070 -0.424 0.000 2.270 65 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 65 H C 1.945 176.923 175.328 -0.583 0.000 1.077 65 H CA 1.581 57.342 56.048 -0.478 0.000 1.294 65 H CB -0.243 29.187 29.762 -0.554 0.000 1.371 65 H HN 0.116 nan 8.280 nan 0.000 0.491 66 L N 0.645 121.448 121.223 -0.700 0.000 2.013 66 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 66 L C 2.335 178.855 176.870 -0.583 0.000 1.073 66 L CA 1.987 56.381 54.840 -0.743 0.000 0.753 66 L CB -0.980 40.526 42.059 -0.921 0.000 0.890 66 L HN 0.304 nan 8.230 nan 0.000 0.432 67 A N -0.936 121.475 122.820 -0.681 0.000 1.877 67 A HA -0.279 4.041 4.320 -0.000 0.000 0.216 67 A C 2.137 179.524 177.584 -0.329 0.000 1.186 67 A CA 1.826 53.536 52.037 -0.546 0.000 0.620 67 A CB -1.109 17.505 19.000 -0.643 0.000 0.822 67 A HN 0.556 nan 8.150 nan 0.000 0.443 68 D N 0.047 120.262 120.400 -0.308 0.000 2.190 68 D HA -0.145 4.495 4.640 -0.000 0.000 0.200 68 D C 2.130 178.318 176.300 -0.186 0.000 0.992 68 D CA 1.739 55.606 54.000 -0.222 0.000 0.854 68 D CB -0.082 40.576 40.800 -0.237 0.000 0.936 68 D HN 0.511 nan 8.370 nan 0.000 0.462 69 S N -1.408 114.164 115.700 -0.213 0.000 2.603 69 S HA 0.044 4.514 4.470 -0.000 0.000 0.220 69 S C 0.779 175.296 174.600 -0.139 0.000 0.967 69 S CA -0.173 57.927 58.200 -0.166 0.000 0.920 69 S CB 0.187 63.277 63.200 -0.183 0.000 0.773 69 S HN -0.070 nan 8.310 nan 0.000 0.529 70 K N 2.019 122.328 120.400 -0.151 0.000 2.211 70 K HA 0.332 4.652 4.320 -0.000 0.000 0.237 70 K C -0.632 175.919 176.600 -0.082 0.000 1.002 70 K CA -0.697 55.522 56.287 -0.113 0.000 0.885 70 K CB 0.613 33.032 32.500 -0.135 0.000 1.136 70 K HN 0.214 nan 8.250 nan 0.000 0.448 71 N N 1.503 120.171 118.700 -0.054 0.000 2.479 71 N HA -0.004 4.736 4.740 -0.000 0.000 0.285 71 N C -0.093 175.398 175.510 -0.030 0.000 1.075 71 N CA -0.059 52.969 53.050 -0.037 0.000 0.967 71 N CB 1.039 39.513 38.487 -0.022 0.000 1.137 71 N HN 0.308 nan 8.380 nan 0.000 0.472 72 D N 1.853 122.239 120.400 -0.023 0.000 2.191 72 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 72 D C 0.727 177.031 176.300 0.005 0.000 1.003 72 D CA 1.399 55.393 54.000 -0.009 0.000 0.867 72 D CB 0.011 40.810 40.800 -0.001 0.000 0.926 72 D HN 0.597 nan 8.370 nan 0.000 0.450 73 N N 1.003 119.708 118.700 0.008 0.000 2.521 73 N HA -0.048 4.692 4.740 -0.000 0.000 0.188 73 N C -0.418 175.094 175.510 0.003 0.000 1.146 73 N CA 0.391 53.454 53.050 0.021 0.000 0.893 73 N CB 0.269 38.770 38.487 0.024 0.000 0.975 73 N HN 0.202 nan 8.380 nan 0.000 0.451 74 D N 0.975 121.368 120.400 -0.011 0.000 2.225 74 D HA 0.210 4.850 4.640 -0.000 0.000 0.248 74 D C 0.181 176.461 176.300 -0.034 0.000 1.096 74 D CA -0.200 53.788 54.000 -0.019 0.000 0.863 74 D CB 0.747 41.535 40.800 -0.020 0.000 1.156 74 D HN -0.073 nan 8.370 nan 0.000 0.450 75 N N 1.196 119.869 118.700 -0.044 0.000 2.424 75 N HA 0.472 5.212 4.740 -0.000 0.000 0.257 75 N C -0.241 175.280 175.510 0.018 0.000 1.250 75 N CA -0.065 52.944 53.050 -0.067 0.000 0.946 75 N CB 1.064 39.482 38.487 -0.116 0.000 1.175 75 N HN 0.353 nan 8.380 nan 0.000 0.477 76 I N 0.526 121.139 120.570 0.072 0.000 2.692 76 I HA 0.377 4.547 4.170 -0.000 0.000 0.293 76 I C -1.458 174.873 176.117 0.356 0.000 1.200 76 I CA -0.671 60.737 61.300 0.180 0.000 1.036 76 I CB 1.941 40.007 38.000 0.110 0.000 1.258 76 I HN 0.256 nan 8.210 nan 0.000 0.421 77 F N 7.367 127.466 119.950 0.248 0.000 2.608 77 F HA 0.831 5.358 4.527 -0.000 0.000 0.309 77 F C -1.647 174.452 175.800 0.498 0.000 1.103 77 F CA -0.680 57.498 58.000 0.296 0.000 0.954 77 F CB 1.838 40.957 39.000 0.199 0.000 1.267 77 F HN 0.341 nan 8.300 nan 0.000 0.444 78 L N 1.285 122.348 121.223 -0.267 0.000 3.041 78 L HA 0.772 5.112 4.340 -0.000 0.000 0.278 78 L C -1.451 175.386 176.870 -0.055 0.000 1.051 78 L CA -0.841 54.100 54.840 0.169 0.000 0.957 78 L CB 1.551 43.834 42.059 0.373 0.000 1.538 78 L HN 0.454 nan 8.230 nan 0.000 0.393 79 S N -0.476 115.357 115.700 0.222 0.000 2.664 79 S HA 0.644 5.114 4.470 -0.000 0.000 0.262 79 S C -2.219 172.408 174.600 0.045 0.000 1.229 79 S CA -1.074 57.096 58.200 -0.049 0.000 1.151 79 S CB 1.041 64.139 63.200 -0.170 0.000 1.054 79 S HN 0.603 nan 8.310 nan 0.000 0.483 80 P HA -0.062 nan 4.420 nan 0.000 0.220 80 P C 1.517 178.909 177.300 0.154 0.000 1.148 80 P CA 0.299 63.454 63.100 0.091 0.000 0.803 80 P CB 0.132 31.913 31.700 0.134 0.000 0.782 81 L N -0.374 120.901 121.223 0.087 0.000 2.083 81 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 81 L C 2.453 179.447 176.870 0.206 0.000 1.083 81 L CA 1.990 56.922 54.840 0.154 0.000 0.752 81 L CB -1.578 40.530 42.059 0.081 0.000 0.899 81 L HN -0.071 nan 8.230 nan 0.000 0.433 82 S N -0.661 115.132 115.700 0.155 0.000 2.356 82 S HA -0.164 4.306 4.470 -0.000 0.000 0.223 82 S C 2.059 176.791 174.600 0.220 0.000 1.032 82 S CA 1.634 59.946 58.200 0.186 0.000 1.005 82 S CB -0.419 62.905 63.200 0.206 0.000 0.867 82 S HN 0.495 nan 8.310 nan 0.000 0.449 83 I N 1.059 121.784 120.570 0.259 0.000 2.226 83 I HA -0.135 4.035 4.170 -0.000 0.000 0.245 83 I C 2.590 178.859 176.117 0.254 0.000 1.100 83 I CA 1.210 62.688 61.300 0.298 0.000 1.374 83 I CB -0.472 37.622 38.000 0.157 0.000 1.057 83 I HN 0.283 nan 8.210 nan 0.000 0.413 84 S N 0.021 115.813 115.700 0.154 0.000 2.402 84 S HA -0.133 4.336 4.470 -0.000 0.000 0.229 84 S C 2.042 176.675 174.600 0.055 0.000 1.021 84 S CA 1.752 60.020 58.200 0.113 0.000 0.974 84 S CB -0.231 63.161 63.200 0.321 0.000 0.800 84 S HN 0.475 nan 8.310 nan 0.000 0.484 85 T N 2.149 116.728 114.554 0.041 0.000 2.770 85 T HA 0.076 4.426 4.350 -0.000 0.000 0.263 85 T C 2.149 176.643 174.700 -0.343 0.000 1.039 85 T CA 1.078 63.005 62.100 -0.287 0.000 1.142 85 T CB -0.420 68.422 68.868 -0.044 0.000 0.868 85 T HN 0.428 nan 8.240 nan 0.000 0.435 86 A N 0.293 123.027 122.820 -0.143 0.000 2.019 86 A HA 0.070 4.390 4.320 -0.000 0.000 0.219 86 A C 1.831 179.190 177.584 -0.375 0.000 1.164 86 A CA 1.134 53.045 52.037 -0.210 0.000 0.644 86 A CB -0.770 18.191 19.000 -0.064 0.000 0.805 86 A HN 0.480 nan 8.150 nan 0.000 0.449 87 F N -0.869 118.880 119.950 -0.335 0.000 2.446 87 F HA 0.218 4.745 4.527 -0.000 0.000 0.292 87 F C 2.587 178.087 175.800 -0.501 0.000 1.096 87 F CA 0.617 58.344 58.000 -0.455 0.000 1.438 87 F CB -0.078 38.489 39.000 -0.721 0.000 1.107 87 F HN 0.224 nan 8.300 nan 0.000 0.546 88 A N -0.123 122.487 122.820 -0.349 0.000 1.969 88 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 88 A C 2.171 179.535 177.584 -0.367 0.000 1.169 88 A CA 1.383 53.269 52.037 -0.251 0.000 0.635 88 A CB -0.646 18.120 19.000 -0.390 0.000 0.810 88 A HN 0.321 nan 8.150 nan 0.000 0.445 89 M N -0.789 118.402 119.600 -0.682 0.000 2.117 89 M HA -0.131 4.349 4.480 -0.000 0.000 0.262 89 M C 2.154 178.236 176.300 -0.364 0.000 1.065 89 M CA 2.004 56.825 55.300 -0.799 0.000 1.114 89 M CB -0.633 31.524 32.600 -0.739 0.000 1.361 89 M HN 0.404 nan 8.290 nan 0.000 0.408 90 T N -0.074 114.302 114.554 -0.297 0.000 2.867 90 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 90 T C 1.698 176.363 174.700 -0.059 0.000 1.057 90 T CA 1.033 63.027 62.100 -0.176 0.000 1.136 90 T CB -0.190 68.496 68.868 -0.304 0.000 0.874 90 T HN 0.339 nan 8.240 nan 0.000 0.466 91 K N 0.758 121.140 120.400 -0.031 0.000 2.360 91 K HA 0.078 4.398 4.320 -0.000 0.000 0.201 91 K C 1.951 178.620 176.600 0.115 0.000 1.046 91 K CA 0.458 56.793 56.287 0.080 0.000 0.945 91 K CB -0.231 32.364 32.500 0.158 0.000 0.750 91 K HN 0.344 nan 8.250 nan 0.000 0.464 92 L N -0.689 120.569 121.223 0.059 0.000 2.083 92 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 92 L C 2.117 179.082 176.870 0.158 0.000 1.083 92 L CA 1.491 56.349 54.840 0.031 0.000 0.752 92 L CB -0.332 41.707 42.059 -0.034 0.000 0.899 92 L HN 0.334 nan 8.230 nan 0.000 0.433 93 G N -0.987 107.889 108.800 0.126 0.000 3.088 93 G HA2 0.336 4.296 3.960 -0.000 0.000 0.217 93 G HA3 0.336 4.296 3.960 -0.000 0.000 0.217 93 G C 0.634 175.512 174.900 -0.036 0.000 1.159 93 G CA 0.349 45.415 45.100 -0.056 0.000 0.760 93 G HN 0.327 nan 8.290 nan 0.000 0.550 94 A N -0.712 122.117 122.820 0.014 0.000 2.346 94 A HA 0.580 4.900 4.320 -0.000 0.000 0.252 94 A C -0.143 177.460 177.584 0.033 0.000 1.089 94 A CA -0.041 52.007 52.037 0.019 0.000 0.797 94 A CB 0.544 19.570 19.000 0.043 0.000 1.047 94 A HN 0.603 nan 8.150 nan 0.000 0.494 95 c N 1.017 119.633 118.600 0.027 0.000 3.239 95 c HA 0.589 5.159 4.570 -0.000 0.000 0.317 95 c C 0.464 174.573 174.090 0.033 0.000 1.310 95 c CA -0.204 56.147 56.329 0.035 0.000 1.371 95 c CB 0.283 42.807 42.510 0.024 0.000 1.714 95 c HN 1.188 nan 8.230 nan 0.000 0.473 96 N N 1.874 120.601 118.700 0.044 0.000 1.149 96 N HA -0.218 4.522 4.740 -0.000 0.000 0.118 96 N C 0.390 175.911 175.510 0.018 0.000 0.756 96 N CA 1.834 54.909 53.050 0.041 0.000 0.861 96 N CB -0.891 37.615 38.487 0.032 0.000 1.099 96 N HN 0.896 nan 8.380 nan 0.000 0.597 97 D N 0.555 120.963 120.400 0.012 0.000 2.182 97 D HA -0.035 4.605 4.640 -0.000 0.000 0.201 97 D C 1.714 178.010 176.300 -0.008 0.000 0.986 97 D CA 1.893 55.890 54.000 -0.005 0.000 0.847 97 D CB -0.520 40.286 40.800 0.010 0.000 0.942 97 D HN 0.501 nan 8.370 nan 0.000 0.467 98 T N 0.889 115.448 114.554 0.008 0.000 2.708 98 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 98 T C 1.834 176.547 174.700 0.021 0.000 1.037 98 T CA 0.750 62.860 62.100 0.016 0.000 1.146 98 T CB -0.362 68.514 68.868 0.013 0.000 0.865 98 T HN 0.067 nan 8.240 nan 0.000 0.435 99 L N 1.420 122.653 121.223 0.016 0.000 1.970 99 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 99 L C 2.588 179.431 176.870 -0.044 0.000 1.071 99 L CA 2.044 56.900 54.840 0.028 0.000 0.751 99 L CB -1.251 40.840 42.059 0.053 0.000 0.889 99 L HN 0.294 nan 8.230 nan 0.000 0.432 100 Q N -0.937 118.754 119.800 -0.181 0.000 2.096 100 Q HA -0.305 4.035 4.340 -0.000 0.000 0.208 100 Q C 2.205 178.073 176.000 -0.220 0.000 0.993 100 Q CA 2.540 58.069 55.803 -0.458 0.000 0.862 100 Q CB -0.243 28.203 28.738 -0.485 0.000 0.915 100 Q HN 0.720 nan 8.270 nan 0.000 0.416 101 Q N -0.081 119.671 119.800 -0.080 0.000 2.096 101 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 101 Q C 2.286 178.334 176.000 0.080 0.000 0.982 101 Q CA 1.486 57.290 55.803 0.001 0.000 0.850 101 Q CB -0.108 28.648 28.738 0.031 0.000 0.901 101 Q HN 0.461 nan 8.270 nan 0.000 0.422 102 L N -0.170 121.132 121.223 0.132 0.000 2.056 102 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 102 L C 2.481 179.542 176.870 0.319 0.000 1.078 102 L CA 0.691 55.703 54.840 0.287 0.000 0.749 102 L CB -0.308 41.883 42.059 0.220 0.000 0.901 102 L HN 0.343 nan 8.230 nan 0.000 0.433 103 M N -0.655 119.074 119.600 0.215 0.000 2.175 103 M HA -0.168 4.312 4.480 -0.000 0.000 0.264 103 M C 2.062 178.480 176.300 0.196 0.000 1.063 103 M CA 1.697 57.171 55.300 0.290 0.000 1.119 103 M CB -0.776 31.921 32.600 0.163 0.000 1.377 103 M HN 0.304 nan 8.290 nan 0.000 0.415 104 E N -0.351 119.896 120.200 0.079 0.000 2.060 104 E HA -0.077 4.273 4.350 -0.000 0.000 0.189 104 E C 2.095 178.712 176.600 0.028 0.000 0.974 104 E CA 0.858 57.292 56.400 0.057 0.000 0.808 104 E CB -0.003 29.705 29.700 0.014 0.000 0.768 104 E HN 0.219 nan 8.360 nan 0.000 0.453 105 V N 0.749 120.667 119.914 0.006 0.000 2.490 105 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 105 V C 1.347 177.297 176.094 -0.240 0.000 1.061 105 V CA 1.474 63.709 62.300 -0.108 0.000 1.064 105 V CB -0.401 31.324 31.823 -0.164 0.000 0.670 105 V HN 0.184 nan 8.190 nan 0.000 0.461 106 F N -0.014 119.782 119.950 -0.257 0.000 2.645 106 F HA 0.304 4.831 4.527 -0.000 0.000 0.300 106 F C 1.210 176.673 175.800 -0.563 0.000 1.115 106 F CA -0.468 57.165 58.000 -0.612 0.000 1.355 106 F CB 0.063 38.305 39.000 -1.263 0.000 1.026 106 F HN -0.041 nan 8.300 nan 0.000 0.536 107 K N -1.717 118.633 120.400 -0.083 0.000 3.274 107 K HA -0.265 4.055 4.320 -0.000 0.000 0.305 107 K C 0.872 177.550 176.600 0.130 0.000 1.225 107 K CA 0.759 57.062 56.287 0.025 0.000 0.904 107 K CB -2.663 29.866 32.500 0.047 0.000 1.227 107 K HN 0.295 nan 8.250 nan 0.000 0.453 108 F N 1.898 121.960 119.950 0.188 0.000 2.269 108 F HA -0.131 4.396 4.527 -0.000 0.000 0.301 108 F C 2.280 178.181 175.800 0.168 0.000 1.082 108 F CA 1.656 59.756 58.000 0.167 0.000 1.360 108 F CB -0.486 38.613 39.000 0.164 0.000 1.041 108 F HN 0.268 nan 8.300 nan 0.000 0.512 109 D N -0.535 120.074 120.400 0.348 0.000 2.347 109 D HA -0.124 4.516 4.640 -0.000 0.000 0.215 109 D C 1.740 178.167 176.300 0.211 0.000 0.976 109 D CA 1.421 55.605 54.000 0.306 0.000 0.884 109 D CB -1.085 39.901 40.800 0.310 0.000 0.915 109 D HN 0.371 nan 8.370 nan 0.000 0.526 110 T N -1.118 113.543 114.554 0.178 0.000 3.007 110 T HA -0.018 4.332 4.350 -0.000 0.000 0.270 110 T C 2.264 177.030 174.700 0.109 0.000 1.107 110 T CA 0.233 62.405 62.100 0.120 0.000 1.118 110 T CB -0.587 68.335 68.868 0.090 0.000 0.889 110 T HN 0.159 nan 8.240 nan 0.000 0.506 111 I N 1.210 121.864 120.570 0.140 0.000 2.286 111 I HA -0.080 4.090 4.170 -0.000 0.000 0.248 111 I C 1.178 177.354 176.117 0.097 0.000 1.115 111 I CA 0.849 62.217 61.300 0.113 0.000 1.392 111 I CB -0.406 37.680 38.000 0.143 0.000 1.065 111 I HN 0.504 nan 8.210 nan 0.000 0.418 112 S N 1.137 116.901 115.700 0.108 0.000 2.964 112 S HA -0.185 4.285 4.470 -0.000 0.000 0.829 112 S C 0.474 175.112 174.600 0.063 0.000 0.843 112 S CA 0.504 58.751 58.200 0.078 0.000 1.458 112 S CB -0.749 62.489 63.200 0.063 0.000 1.044 112 S HN 0.688 nan 8.310 nan 0.000 0.490 113 E N 0.278 120.502 120.200 0.039 0.000 4.520 113 E HA -0.203 4.147 4.350 -0.000 0.000 0.303 113 E C -0.068 176.553 176.600 0.035 0.000 0.697 113 E CA 1.476 57.889 56.400 0.022 0.000 1.710 113 E CB -1.111 28.606 29.700 0.030 0.000 1.812 113 E HN 0.889 nan 8.360 nan 0.000 0.436 114 K N 2.197 122.645 120.400 0.081 0.000 2.401 114 K HA 0.217 4.537 4.320 -0.000 0.000 0.278 114 K C 0.213 176.861 176.600 0.079 0.000 1.018 114 K CA 0.386 56.746 56.287 0.122 0.000 0.981 114 K CB 0.654 33.298 32.500 0.239 0.000 0.933 114 K HN -0.006 nan 8.250 nan 0.000 0.477 115 T N 0.998 115.583 114.554 0.051 0.000 2.860 115 T HA -0.053 4.297 4.350 -0.000 0.000 0.299 115 T C 1.755 176.484 174.700 0.048 0.000 1.045 115 T CA -0.263 61.853 62.100 0.027 0.000 1.071 115 T CB 1.087 69.958 68.868 0.006 0.000 0.985 115 T HN 0.737 nan 8.240 nan 0.000 0.537 116 S N 1.471 117.225 115.700 0.089 0.000 2.370 116 S HA -0.206 4.264 4.470 -0.000 0.000 0.226 116 S C 1.642 176.242 174.600 -0.000 0.000 1.033 116 S CA 1.627 59.886 58.200 0.098 0.000 1.011 116 S CB -0.545 62.772 63.200 0.195 0.000 0.852 116 S HN 0.864 nan 8.310 nan 0.000 0.457 117 D N 1.514 121.949 120.400 0.058 0.000 2.144 117 D HA -0.180 4.460 4.640 -0.000 0.000 0.200 117 D C 1.979 178.263 176.300 -0.027 0.000 0.978 117 D CA 1.226 55.302 54.000 0.126 0.000 0.833 117 D CB -0.974 39.877 40.800 0.085 0.000 0.961 117 D HN 0.602 nan 8.370 nan 0.000 0.470 118 Q N 0.065 119.771 119.800 -0.157 0.000 2.234 118 Q HA -0.063 4.277 4.340 -0.000 0.000 0.206 118 Q C 2.490 178.056 176.000 -0.724 0.000 0.980 118 Q CA 0.816 56.353 55.803 -0.443 0.000 0.869 118 Q CB -0.184 28.349 28.738 -0.342 0.000 0.912 118 Q HN 0.432 nan 8.270 nan 0.000 0.436 119 I N -0.023 120.321 120.570 -0.376 0.000 2.264 119 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 119 I C 1.636 177.597 176.117 -0.261 0.000 1.111 119 I CA 1.422 62.542 61.300 -0.300 0.000 1.382 119 I CB -0.340 37.326 38.000 -0.556 0.000 1.060 119 I HN 0.306 nan 8.210 nan 0.000 0.418 120 H N -0.637 118.384 119.070 -0.083 0.000 2.428 120 H HA -0.156 4.400 4.556 -0.000 0.000 0.296 120 H C 1.912 177.195 175.328 -0.075 0.000 1.062 120 H CA 1.418 57.461 56.048 -0.009 0.000 1.350 120 H CB -0.112 29.654 29.762 0.006 0.000 1.403 120 H HN 0.280 nan 8.280 nan 0.000 0.533 121 F N 0.387 120.209 119.950 -0.214 0.000 2.234 121 F HA -0.085 4.442 4.527 -0.000 0.000 0.299 121 F C 1.271 177.010 175.800 -0.103 0.000 1.087 121 F CA 1.076 58.934 58.000 -0.237 0.000 1.340 121 F CB -0.321 38.448 39.000 -0.384 0.000 1.031 121 F HN 0.063 nan 8.300 nan 0.000 0.500 122 F N -1.771 118.159 119.950 -0.034 0.000 2.270 122 F HA -0.057 4.470 4.527 -0.000 0.000 0.295 122 F C 2.192 177.903 175.800 -0.149 0.000 1.087 122 F CA 0.320 58.236 58.000 -0.141 0.000 1.365 122 F CB -0.738 38.234 39.000 -0.046 0.000 1.056 122 F HN -0.101 nan 8.300 nan 0.000 0.506 123 F N 0.710 120.669 119.950 0.014 0.000 2.293 123 F HA -0.170 4.357 4.527 -0.000 0.000 0.300 123 F C 2.381 178.123 175.800 -0.096 0.000 1.086 123 F CA 0.774 58.773 58.000 -0.001 0.000 1.375 123 F CB -0.102 38.932 39.000 0.057 0.000 1.045 123 F HN -0.062 nan 8.300 nan 0.000 0.516 124 A N -0.155 122.655 122.820 -0.017 0.000 1.872 124 A HA -0.128 4.192 4.320 -0.000 0.000 0.214 124 A C 2.213 179.732 177.584 -0.110 0.000 1.187 124 A CA 1.084 53.039 52.037 -0.135 0.000 0.614 124 A CB -0.364 18.489 19.000 -0.246 0.000 0.826 124 A HN 0.094 nan 8.150 nan 0.000 0.442 125 K N -0.405 119.874 120.400 -0.202 0.000 2.097 125 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 125 K C 1.878 178.433 176.600 -0.075 0.000 1.049 125 K CA 1.260 57.444 56.287 -0.172 0.000 0.933 125 K CB -0.790 31.571 32.500 -0.231 0.000 0.717 125 K HN 0.460 nan 8.250 nan 0.000 0.442 126 L N 1.726 122.917 121.223 -0.053 0.000 2.027 126 L HA -0.127 4.213 4.340 -0.000 0.000 0.206 126 L C 1.529 178.384 176.870 -0.026 0.000 1.074 126 L CA 1.764 56.567 54.840 -0.062 0.000 0.745 126 L CB -0.611 41.362 42.059 -0.143 0.000 0.898 126 L HN 0.185 nan 8.230 nan 0.000 0.433 127 N N -1.529 117.233 118.700 0.102 0.000 2.120 127 N HA -0.218 4.522 4.740 -0.000 0.000 0.188 127 N C 1.899 177.490 175.510 0.135 0.000 1.024 127 N CA 1.395 54.579 53.050 0.223 0.000 0.852 127 N CB -0.368 38.377 38.487 0.430 0.000 1.003 127 N HN 0.403 nan 8.380 nan 0.000 0.424 128 c N 0.636 119.278 118.600 0.070 0.000 2.403 128 c HA -0.102 4.468 4.570 -0.000 0.000 0.279 128 c C 2.635 176.735 174.090 0.017 0.000 1.269 128 c CA 0.880 57.234 56.329 0.042 0.000 1.774 128 c CB -1.004 41.502 42.510 -0.008 0.000 1.993 128 c HN 0.414 nan 8.230 nan 0.000 0.496 129 R N -0.501 119.982 120.500 -0.028 0.000 2.156 129 R HA 0.140 4.480 4.340 -0.000 0.000 0.207 129 R C 2.083 178.324 176.300 -0.099 0.000 1.040 129 R CA 0.526 56.599 56.100 -0.044 0.000 1.013 129 R CB -0.067 30.209 30.300 -0.040 0.000 0.931 129 R HN 0.457 nan 8.270 nan 0.000 0.465 130 L N -0.217 120.863 121.223 -0.240 0.000 1.961 130 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 130 L C 0.269 176.895 176.870 -0.407 0.000 1.075 130 L CA 1.095 55.646 54.840 -0.481 0.000 0.749 130 L CB -0.395 41.046 42.059 -1.031 0.000 0.890 130 L HN 0.145 nan 8.230 nan 0.000 0.433 131 Y N 0.436 120.786 120.300 0.084 0.000 2.504 131 Y HA 0.194 4.744 4.550 -0.000 0.000 0.351 131 Y C 1.164 177.103 175.900 0.065 0.000 0.988 131 Y CA -0.584 57.568 58.100 0.086 0.000 1.239 131 Y CB 0.170 38.685 38.460 0.091 0.000 1.128 131 Y HN 0.157 nan 8.280 nan 0.000 0.525 132 R N 1.836 122.423 120.500 0.145 0.000 2.507 132 R HA 0.230 4.569 4.340 -0.000 0.000 0.230 132 R C -0.368 175.983 176.300 0.084 0.000 0.897 132 R CA -0.394 55.762 56.100 0.094 0.000 1.006 132 R CB 0.526 30.858 30.300 0.054 0.000 1.341 132 R HN 0.526 nan 8.270 nan 0.000 0.604 133 K N 0.988 121.444 120.400 0.094 0.000 6.320 133 K HA -0.133 4.187 4.320 -0.000 0.000 0.744 133 K C -1.833 174.802 176.600 0.059 0.000 1.766 133 K CA 0.504 56.834 56.287 0.072 0.000 1.669 133 K CB -1.042 31.494 32.500 0.060 0.000 2.014 133 K HN 0.476 nan 8.250 nan 0.000 0.322 134 A N 4.174 127.030 122.820 0.059 0.000 2.539 134 A HA 0.494 4.814 4.320 -0.000 0.000 0.296 134 A C -0.266 177.346 177.584 0.045 0.000 1.073 134 A CA -0.684 51.383 52.037 0.051 0.000 0.700 134 A CB 1.099 20.133 19.000 0.056 0.000 1.296 134 A HN 0.700 nan 8.150 nan 0.000 0.405 135 N N 0.755 119.479 118.700 0.039 0.000 2.581 135 N HA 0.047 4.787 4.740 -0.000 0.000 0.230 135 N C 0.231 175.764 175.510 0.038 0.000 1.310 135 N CA 0.380 53.450 53.050 0.034 0.000 0.886 135 N CB -0.094 38.410 38.487 0.029 0.000 1.205 135 N HN 0.508 nan 8.380 nan 0.000 0.488 136 K N -0.309 120.117 120.400 0.044 0.000 2.583 136 K HA 0.378 4.698 4.320 -0.000 0.000 0.263 136 K C 0.381 177.006 176.600 0.041 0.000 1.038 136 K CA -0.726 55.591 56.287 0.050 0.000 1.031 136 K CB 0.780 33.321 32.500 0.067 0.000 1.399 136 K HN 0.039 nan 8.250 nan 0.000 0.531 137 S N -0.152 115.574 115.700 0.045 0.000 2.384 137 S HA 0.340 4.810 4.470 -0.000 0.000 0.227 137 S C -0.794 173.804 174.600 -0.002 0.000 1.257 137 S CA -0.602 57.611 58.200 0.022 0.000 1.249 137 S CB 0.076 63.295 63.200 0.033 0.000 1.018 137 S HN 0.315 nan 8.310 nan 0.000 0.478 138 S N 1.116 116.812 115.700 -0.007 0.000 2.626 138 S HA 0.367 4.837 4.470 -0.000 0.000 0.275 138 S C -0.976 173.607 174.600 -0.029 0.000 1.175 138 S CA -0.780 57.383 58.200 -0.062 0.000 0.982 138 S CB 1.346 64.601 63.200 0.092 0.000 1.093 138 S HN 0.464 nan 8.310 nan 0.000 0.472 139 K N 2.259 122.574 120.400 -0.143 0.000 2.248 139 K HA 0.433 4.753 4.320 -0.000 0.000 0.281 139 K C -1.090 175.601 176.600 0.151 0.000 1.054 139 K CA -0.564 55.732 56.287 0.015 0.000 0.903 139 K CB 0.876 33.413 32.500 0.061 0.000 1.077 139 K HN 0.343 nan 8.250 nan 0.000 0.474 140 L N 5.446 126.833 121.223 0.273 0.000 2.470 140 L HA 0.254 4.594 4.340 -0.000 0.000 0.253 140 L C -1.168 175.967 176.870 0.442 0.000 1.163 140 L CA -0.534 54.547 54.840 0.403 0.000 0.932 140 L CB 1.134 43.401 42.059 0.346 0.000 1.213 140 L HN 0.246 nan 8.230 nan 0.000 0.485 141 V N 1.179 121.322 119.914 0.381 0.000 2.973 141 V HA 0.798 4.918 4.120 -0.000 0.000 0.314 141 V C 0.189 176.327 176.094 0.072 0.000 1.066 141 V CA -0.536 61.909 62.300 0.242 0.000 1.021 141 V CB 1.776 33.707 31.823 0.180 0.000 1.076 141 V HN 0.645 nan 8.190 nan 0.000 0.462 142 S N 0.690 116.257 115.700 -0.222 0.000 2.533 142 S HA 0.806 5.276 4.470 -0.000 0.000 0.271 142 S C -1.120 173.340 174.600 -0.234 0.000 1.143 142 S CA 0.077 58.024 58.200 -0.421 0.000 0.891 142 S CB 1.613 64.015 63.200 -1.329 0.000 1.105 142 S HN 1.398 nan 8.310 nan 0.000 0.468 143 A N 3.752 126.510 122.820 -0.103 0.000 2.398 143 A HA 0.815 5.135 4.320 -0.000 0.000 0.301 143 A C -1.375 176.350 177.584 0.236 0.000 1.041 143 A CA -0.786 51.280 52.037 0.049 0.000 0.711 143 A CB 1.137 20.065 19.000 -0.120 0.000 1.240 143 A HN 0.700 nan 8.150 nan 0.000 0.420 144 N N 1.502 120.349 118.700 0.245 0.000 2.346 144 N HA 0.582 5.322 4.740 -0.000 0.000 0.289 144 N C -0.863 174.638 175.510 -0.015 0.000 1.027 144 N CA -0.411 52.718 53.050 0.131 0.000 0.864 144 N CB 2.298 40.802 38.487 0.029 0.000 1.370 144 N HN 0.798 nan 8.380 nan 0.000 0.481 145 R N 2.010 122.360 120.500 -0.250 0.000 2.651 145 R HA 0.517 4.857 4.340 -0.000 0.000 0.278 145 R C -1.452 174.471 176.300 -0.630 0.000 1.010 145 R CA -0.588 55.123 56.100 -0.648 0.000 0.896 145 R CB 1.461 30.927 30.300 -1.391 0.000 1.211 145 R HN 0.425 nan 8.270 nan 0.000 0.456 146 L N 4.480 125.314 121.223 -0.648 0.000 2.282 146 L HA 0.501 4.841 4.340 -0.000 0.000 0.288 146 L C -0.972 175.510 176.870 -0.646 0.000 1.033 146 L CA -0.639 53.915 54.840 -0.477 0.000 0.807 146 L CB 1.135 42.971 42.059 -0.371 0.000 1.209 146 L HN 0.527 nan 8.230 nan 0.000 0.423 147 F N 1.219 121.068 119.950 -0.169 0.000 2.411 147 F HA 0.673 5.200 4.527 -0.000 0.000 0.352 147 F C 0.790 176.630 175.800 0.066 0.000 1.123 147 F CA -0.531 57.418 58.000 -0.085 0.000 1.044 147 F CB 1.957 40.979 39.000 0.037 0.000 1.135 147 F HN 0.412 nan 8.300 nan 0.000 0.461 148 G N 1.853 110.685 108.800 0.052 0.000 2.612 148 G HA2 0.256 4.216 3.960 -0.000 0.000 0.298 148 G HA3 0.256 4.216 3.960 -0.000 0.000 0.298 148 G C -1.692 173.241 174.900 0.055 0.000 1.336 148 G CA -0.712 44.521 45.100 0.221 0.000 0.953 148 G HN 0.435 nan 8.290 nan 0.000 0.482 149 D N 0.371 120.894 120.400 0.204 0.000 2.493 149 D HA 0.015 4.655 4.640 -0.000 0.000 0.240 149 D C 1.282 177.604 176.300 0.038 0.000 1.142 149 D CA 0.198 54.185 54.000 -0.021 0.000 0.872 149 D CB 1.044 41.927 40.800 0.137 0.000 1.173 149 D HN 0.365 nan 8.370 nan 0.000 0.467 150 K N 1.270 121.633 120.400 -0.061 0.000 2.360 150 K HA -0.118 4.202 4.320 -0.000 0.000 0.201 150 K C 1.878 178.481 176.600 0.005 0.000 1.046 150 K CA 0.905 57.177 56.287 -0.025 0.000 0.945 150 K CB 0.068 32.536 32.500 -0.055 0.000 0.750 150 K HN 0.374 nan 8.250 nan 0.000 0.464 151 S N 0.539 116.240 115.700 0.002 0.000 2.439 151 S HA 0.048 4.518 4.470 -0.000 0.000 0.224 151 S C 1.114 175.699 174.600 -0.026 0.000 1.029 151 S CA -0.175 58.021 58.200 -0.007 0.000 0.946 151 S CB -0.255 62.940 63.200 -0.009 0.000 0.797 151 S HN 0.053 nan 8.310 nan 0.000 0.504 152 L N 2.320 123.517 121.223 -0.044 0.000 2.475 152 L HA 0.389 4.729 4.340 -0.000 0.000 0.253 152 L C 0.221 176.985 176.870 -0.176 0.000 1.198 152 L CA -0.300 54.428 54.840 -0.188 0.000 0.814 152 L CB 0.437 42.251 42.059 -0.409 0.000 1.134 152 L HN 0.311 nan 8.230 nan 0.000 0.478 153 T N -1.667 112.718 114.554 -0.282 0.000 2.847 153 T HA 0.572 4.922 4.350 -0.000 0.000 0.291 153 T C -0.655 173.921 174.700 -0.207 0.000 0.998 153 T CA -0.607 61.422 62.100 -0.118 0.000 0.967 153 T CB 0.458 69.296 68.868 -0.051 0.000 0.954 153 T HN 0.120 nan 8.240 nan 0.000 0.441 154 F N 2.041 121.991 119.950 -0.000 0.000 2.379 154 F HA 0.420 4.947 4.527 -0.000 0.000 0.332 154 F C 1.181 177.000 175.800 0.031 0.000 1.096 154 F CA -1.420 56.586 58.000 0.011 0.000 1.105 154 F CB 0.734 39.773 39.000 0.066 0.000 1.189 154 F HN 0.535 nan 8.300 nan 0.000 0.515 155 N N 2.488 121.310 118.700 0.203 0.000 2.423 155 N HA -0.079 4.661 4.740 -0.000 0.000 0.275 155 N C 0.976 176.593 175.510 0.178 0.000 1.283 155 N CA 0.454 53.590 53.050 0.142 0.000 0.932 155 N CB 0.243 38.789 38.487 0.098 0.000 1.185 155 N HN 0.725 nan 8.380 nan 0.000 0.483 156 E N 1.801 122.067 120.200 0.110 0.000 2.164 156 E HA -0.253 4.097 4.350 -0.000 0.000 0.206 156 E C 1.022 177.654 176.600 0.053 0.000 1.032 156 E CA 2.003 58.446 56.400 0.071 0.000 0.832 156 E CB 0.134 29.858 29.700 0.040 0.000 0.742 156 E HN 0.643 nan 8.360 nan 0.000 0.460 157 T N -0.287 114.304 114.554 0.062 0.000 2.821 157 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 157 T C 1.454 176.182 174.700 0.047 0.000 1.046 157 T CA 1.205 63.328 62.100 0.039 0.000 1.139 157 T CB -0.346 68.546 68.868 0.039 0.000 0.871 157 T HN 0.302 nan 8.240 nan 0.000 0.454 158 Y N 1.722 122.012 120.300 -0.016 0.000 2.145 158 Y HA -0.131 4.419 4.550 0.000 0.000 0.286 158 Y C 2.704 178.574 175.900 -0.051 0.000 1.145 158 Y CA 1.624 59.705 58.100 -0.031 0.000 1.148 158 Y CB -0.369 38.094 38.460 0.005 0.000 0.981 158 Y HN 0.133 nan 8.280 nan 0.000 0.507 159 Q N -0.179 119.616 119.800 -0.008 0.000 2.170 159 Q HA -0.207 4.133 4.340 -0.000 0.000 0.203 159 Q C 1.232 177.124 176.000 -0.180 0.000 0.976 159 Q CA 1.972 57.693 55.803 -0.137 0.000 0.858 159 Q CB -0.073 28.652 28.738 -0.021 0.000 0.907 159 Q HN 0.526 nan 8.270 nan 0.000 0.433 160 D N 0.201 120.531 120.400 -0.117 0.000 2.110 160 D HA -0.077 4.563 4.640 -0.000 0.000 0.202 160 D C 1.939 178.162 176.300 -0.128 0.000 0.975 160 D CA 0.648 54.587 54.000 -0.102 0.000 0.839 160 D CB -0.118 40.648 40.800 -0.057 0.000 0.996 160 D HN 0.224 nan 8.370 nan 0.000 0.464 161 I N 1.171 121.655 120.570 -0.142 0.000 2.208 161 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 161 I C 2.159 178.179 176.117 -0.160 0.000 1.097 161 I CA 1.025 62.239 61.300 -0.145 0.000 1.363 161 I CB -0.940 36.968 38.000 -0.153 0.000 1.051 161 I HN -0.086 nan 8.210 nan 0.000 0.413 162 S N 0.212 115.763 115.700 -0.248 0.000 2.370 162 S HA -0.240 4.230 4.470 -0.000 0.000 0.226 162 S C 1.935 176.481 174.600 -0.090 0.000 1.033 162 S CA 1.533 59.626 58.200 -0.179 0.000 1.011 162 S CB -0.261 62.657 63.200 -0.470 0.000 0.852 162 S HN 0.505 nan 8.310 nan 0.000 0.457 163 E N 0.551 120.664 120.200 -0.145 0.000 2.072 163 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 163 E C 2.068 178.612 176.600 -0.093 0.000 0.982 163 E CA 0.652 56.986 56.400 -0.111 0.000 0.803 163 E CB -0.130 29.500 29.700 -0.117 0.000 0.755 163 E HN 0.311 nan 8.360 nan 0.000 0.453 164 L N 0.263 121.424 121.223 -0.103 0.000 2.046 164 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 164 L C 2.041 178.824 176.870 -0.145 0.000 1.077 164 L CA 1.460 56.242 54.840 -0.098 0.000 0.747 164 L CB -0.222 41.789 42.059 -0.080 0.000 0.896 164 L HN 0.067 nan 8.230 nan 0.000 0.432 165 V N -1.768 118.005 119.914 -0.235 0.000 2.426 165 V HA -0.152 3.968 4.120 -0.000 0.000 0.242 165 V C 1.646 177.366 176.094 -0.622 0.000 1.036 165 V CA 1.380 63.387 62.300 -0.488 0.000 1.044 165 V CB -0.704 30.653 31.823 -0.776 0.000 0.688 165 V HN 0.404 nan 8.190 nan 0.000 0.462 166 Y N 0.504 120.747 120.300 -0.095 0.000 2.467 166 Y HA 0.518 5.068 4.550 0.000 0.000 0.250 166 Y C 1.927 177.775 175.900 -0.088 0.000 1.155 166 Y CA 0.280 58.322 58.100 -0.096 0.000 1.249 166 Y CB 0.015 38.379 38.460 -0.160 0.000 1.146 166 Y HN 0.303 nan 8.280 nan 0.000 0.524 167 G N 1.150 109.945 108.800 -0.009 0.000 2.269 167 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.277 167 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.277 167 G C 0.297 175.178 174.900 -0.031 0.000 1.008 167 G CA 0.261 45.348 45.100 -0.022 0.000 0.774 167 G HN 0.623 nan 8.290 nan 0.000 0.511 168 A N -0.224 122.568 122.820 -0.047 0.000 2.354 168 A HA 0.655 4.975 4.320 -0.000 0.000 0.281 168 A C 0.638 178.095 177.584 -0.212 0.000 1.174 168 A CA 0.071 52.030 52.037 -0.131 0.000 0.828 168 A CB 0.487 19.394 19.000 -0.156 0.000 1.099 168 A HN 0.444 nan 8.150 nan 0.000 0.516 169 K N 1.593 121.832 120.400 -0.267 0.000 2.106 169 K HA 0.469 4.789 4.320 -0.000 0.000 0.246 169 K C -0.591 175.759 176.600 -0.416 0.000 0.987 169 K CA -0.856 55.253 56.287 -0.296 0.000 0.904 169 K CB 0.972 33.330 32.500 -0.237 0.000 1.071 169 K HN 0.475 nan 8.250 nan 0.000 0.453 170 L N 2.085 123.094 121.223 -0.356 0.000 2.349 170 L HA 0.194 4.534 4.340 -0.000 0.000 0.275 170 L C -0.499 176.131 176.870 -0.400 0.000 1.115 170 L CA 0.517 55.119 54.840 -0.397 0.000 0.820 170 L CB 0.932 42.806 42.059 -0.309 0.000 1.135 170 L HN 0.658 nan 8.230 nan 0.000 0.445 171 Q N 5.579 125.107 119.800 -0.452 0.000 2.337 171 Q HA 0.386 4.726 4.340 -0.000 0.000 0.260 171 Q C -2.457 173.429 176.000 -0.191 0.000 0.982 171 Q CA -1.695 53.898 55.803 -0.351 0.000 0.734 171 Q CB 2.359 30.764 28.738 -0.555 0.000 1.272 171 Q HN 0.372 nan 8.270 nan 0.000 0.461 172 P HA 0.099 nan 4.420 nan 0.000 0.264 172 P C -1.037 176.172 177.300 -0.151 0.000 1.193 172 P CA 0.452 63.477 63.100 -0.124 0.000 0.763 172 P CB 0.482 32.131 31.700 -0.085 0.000 0.810 173 L N 2.207 123.256 121.223 -0.291 0.000 2.513 173 L HA 0.313 4.653 4.340 -0.000 0.000 0.261 173 L C -0.312 176.229 176.870 -0.548 0.000 0.945 173 L CA -0.819 53.779 54.840 -0.403 0.000 0.848 173 L CB 2.535 44.289 42.059 -0.509 0.000 1.334 173 L HN 0.168 nan 8.230 nan 0.000 0.407 174 D N 1.899 122.116 120.400 -0.306 0.000 2.435 174 D HA 0.188 4.828 4.640 -0.000 0.000 0.230 174 D C 0.646 176.886 176.300 -0.101 0.000 1.215 174 D CA 0.213 54.102 54.000 -0.184 0.000 0.947 174 D CB 0.281 41.036 40.800 -0.076 0.000 1.048 174 D HN 0.295 nan 8.370 nan 0.000 0.512 175 F N 1.347 121.309 119.950 0.020 0.000 2.456 175 F HA 0.007 4.534 4.527 -0.000 0.000 0.298 175 F C 2.154 177.960 175.800 0.009 0.000 1.104 175 F CA 0.232 58.239 58.000 0.011 0.000 1.435 175 F CB 0.342 39.355 39.000 0.020 0.000 1.078 175 F HN 0.151 nan 8.300 nan 0.000 0.546 176 K N 0.005 120.506 120.400 0.168 0.000 2.432 176 K HA -0.037 4.283 4.320 -0.000 0.000 0.196 176 K C 0.992 177.630 176.600 0.063 0.000 1.038 176 K CA 0.921 57.268 56.287 0.100 0.000 0.986 176 K CB 0.114 32.655 32.500 0.069 0.000 0.782 176 K HN 0.365 nan 8.250 nan 0.000 0.485 177 E N -0.863 119.369 120.200 0.053 0.000 2.783 177 E HA 0.100 4.450 4.350 -0.000 0.000 0.205 177 E C 0.195 176.814 176.600 0.030 0.000 0.955 177 E CA 0.019 56.438 56.400 0.033 0.000 1.594 177 E CB 0.665 30.375 29.700 0.016 0.000 1.686 177 E HN 0.154 nan 8.360 nan 0.000 0.902 178 N N 0.981 119.699 118.700 0.028 0.000 2.467 178 N HA 0.251 4.991 4.740 -0.000 0.000 0.278 178 N C 0.772 176.311 175.510 0.048 0.000 1.306 178 N CA 0.059 53.123 53.050 0.023 0.000 0.905 178 N CB 1.158 39.646 38.487 0.002 0.000 1.236 178 N HN 0.017 nan 8.380 nan 0.000 0.509 179 A N 1.100 123.973 122.820 0.088 0.000 1.948 179 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 179 A C 2.090 179.724 177.584 0.083 0.000 1.177 179 A CA 1.389 53.514 52.037 0.146 0.000 0.636 179 A CB -0.241 18.840 19.000 0.135 0.000 0.815 179 A HN 0.442 nan 8.150 nan 0.000 0.449 180 E N -0.844 119.381 120.200 0.042 0.000 2.047 180 E HA -0.252 4.098 4.350 -0.000 0.000 0.191 180 E C 2.254 178.858 176.600 0.007 0.000 0.987 180 E CA 1.236 57.646 56.400 0.016 0.000 0.799 180 E CB -0.181 29.524 29.700 0.008 0.000 0.752 180 E HN 0.777 nan 8.360 nan 0.000 0.449 181 Q N 0.046 119.851 119.800 0.009 0.000 2.170 181 Q HA -0.141 4.199 4.340 -0.000 0.000 0.203 181 Q C 2.045 178.041 176.000 -0.007 0.000 0.976 181 Q CA 1.587 57.389 55.803 -0.002 0.000 0.858 181 Q CB 0.104 28.840 28.738 -0.003 0.000 0.907 181 Q HN 0.151 nan 8.270 nan 0.000 0.433 182 S N 0.886 116.594 115.700 0.013 0.000 2.345 182 S HA -0.200 4.270 4.470 -0.000 0.000 0.220 182 S C 1.800 176.389 174.600 -0.018 0.000 1.031 182 S CA 1.465 59.674 58.200 0.015 0.000 0.996 182 S CB -0.399 62.872 63.200 0.117 0.000 0.882 182 S HN 0.544 nan 8.310 nan 0.000 0.445 183 R N 1.956 122.456 120.500 -0.001 0.000 2.105 183 R HA -0.045 4.295 4.340 -0.000 0.000 0.239 183 R C 2.144 178.390 176.300 -0.091 0.000 1.135 183 R CA 1.499 57.560 56.100 -0.064 0.000 0.967 183 R CB -0.587 29.677 30.300 -0.060 0.000 0.861 183 R HN 0.323 nan 8.270 nan 0.000 0.442 184 A N 1.007 123.792 122.820 -0.059 0.000 1.969 184 A HA 0.038 4.358 4.320 -0.000 0.000 0.218 184 A C 2.467 180.022 177.584 -0.050 0.000 1.169 184 A CA 1.376 53.383 52.037 -0.050 0.000 0.635 184 A CB -0.664 18.318 19.000 -0.031 0.000 0.810 184 A HN 0.590 nan 8.150 nan 0.000 0.445 185 A N 0.082 122.865 122.820 -0.062 0.000 1.873 185 A HA -0.052 4.268 4.320 -0.000 0.000 0.215 185 A C 2.111 179.632 177.584 -0.105 0.000 1.186 185 A CA 1.440 53.449 52.037 -0.047 0.000 0.616 185 A CB -0.578 18.395 19.000 -0.045 0.000 0.823 185 A HN 0.472 nan 8.150 nan 0.000 0.442 186 I N 0.078 120.455 120.570 -0.321 0.000 2.179 186 I HA -0.321 3.849 4.170 -0.000 0.000 0.242 186 I C 2.298 178.344 176.117 -0.117 0.000 1.088 186 I CA 1.749 62.733 61.300 -0.527 0.000 1.357 186 I CB -0.607 36.992 38.000 -0.670 0.000 1.051 186 I HN 0.470 nan 8.210 nan 0.000 0.409 187 N N 0.695 119.341 118.700 -0.089 0.000 2.084 187 N HA -0.204 4.536 4.740 -0.000 0.000 0.190 187 N C 1.775 177.296 175.510 0.017 0.000 1.030 187 N CA 1.128 54.157 53.050 -0.034 0.000 0.849 187 N CB -0.060 38.392 38.487 -0.059 0.000 1.012 187 N HN 0.310 nan 8.380 nan 0.000 0.423 188 K N -0.045 120.371 120.400 0.026 0.000 2.103 188 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 188 K C 1.714 178.372 176.600 0.096 0.000 1.048 188 K CA 1.140 57.452 56.287 0.041 0.000 0.930 188 K CB -0.203 32.324 32.500 0.044 0.000 0.716 188 K HN 0.350 nan 8.250 nan 0.000 0.444 189 W N 1.188 122.479 121.300 -0.016 0.000 2.358 189 W HA -0.199 4.461 4.660 -0.000 0.000 0.303 189 W C 1.731 178.262 176.519 0.020 0.000 1.208 189 W CA 1.062 58.431 57.345 0.040 0.000 1.274 189 W CB -0.151 29.412 29.460 0.171 0.000 1.138 189 W HN -0.260 nan 8.180 nan 0.000 0.515 190 V N -0.224 119.806 119.914 0.195 0.000 2.515 190 V HA -0.297 3.822 4.120 -0.000 0.000 0.250 190 V C 2.412 178.451 176.094 -0.093 0.000 1.058 190 V CA 2.068 64.395 62.300 0.044 0.000 1.064 190 V CB -1.208 30.674 31.823 0.097 0.000 0.675 190 V HN 0.295 nan 8.190 nan 0.000 0.461 191 S N 0.085 115.738 115.700 -0.078 0.000 2.368 191 S HA -0.242 4.228 4.470 -0.000 0.000 0.224 191 S C 2.055 176.545 174.600 -0.183 0.000 1.029 191 S CA 1.927 60.059 58.200 -0.113 0.000 0.988 191 S CB -0.591 62.560 63.200 -0.082 0.000 0.838 191 S HN 0.717 nan 8.310 nan 0.000 0.462 192 N N 0.432 119.003 118.700 -0.216 0.000 2.043 192 N HA -0.128 4.612 4.740 -0.000 0.000 0.193 192 N C 1.155 176.438 175.510 -0.378 0.000 1.037 192 N CA 1.170 54.052 53.050 -0.280 0.000 0.851 192 N CB -0.160 38.145 38.487 -0.303 0.000 1.027 192 N HN 0.241 nan 8.380 nan 0.000 0.422 193 K N 0.215 120.311 120.400 -0.508 0.000 2.555 193 K HA -0.022 4.298 4.320 -0.000 0.000 0.193 193 K C 1.134 177.529 176.600 -0.341 0.000 1.032 193 K CA 0.813 56.799 56.287 -0.502 0.000 1.004 193 K CB -0.131 31.930 32.500 -0.732 0.000 0.804 193 K HN 0.493 nan 8.250 nan 0.000 0.496 194 T N -2.071 112.306 114.554 -0.294 0.000 3.288 194 T HA 0.146 4.496 4.350 -0.000 0.000 0.293 194 T C -0.174 174.337 174.700 -0.315 0.000 1.008 194 T CA -0.417 61.571 62.100 -0.187 0.000 0.929 194 T CB 0.245 69.118 68.868 0.007 0.000 1.152 194 T HN 0.002 nan 8.240 nan 0.000 0.517 195 E N 0.852 120.777 120.200 -0.459 0.000 2.586 195 E HA -0.249 4.101 4.350 -0.000 0.000 0.259 195 E C 1.222 177.691 176.600 -0.219 0.000 1.107 195 E CA 1.096 57.274 56.400 -0.371 0.000 0.754 195 E CB -2.167 27.256 29.700 -0.461 0.000 1.335 195 E HN 1.259 nan 8.360 nan 0.000 0.411 196 G N -0.337 108.345 108.800 -0.197 0.000 2.184 196 G HA2 -0.447 3.513 3.960 -0.000 0.000 0.264 196 G HA3 -0.447 3.513 3.960 -0.000 0.000 0.264 196 G C 1.017 175.794 174.900 -0.205 0.000 0.975 196 G CA 0.904 45.904 45.100 -0.166 0.000 0.642 196 G HN 0.308 nan 8.290 nan 0.000 0.536 197 R N -0.241 120.117 120.500 -0.237 0.000 2.115 197 R HA 0.228 4.568 4.340 -0.000 0.000 0.226 197 R C 1.324 177.459 176.300 -0.276 0.000 1.100 197 R CA 0.877 56.716 56.100 -0.436 0.000 0.980 197 R CB -0.010 30.010 30.300 -0.467 0.000 0.875 197 R HN 0.456 nan 8.270 nan 0.000 0.445 198 I N 0.812 121.315 120.570 -0.111 0.000 2.328 198 I HA 0.163 4.333 4.170 -0.000 0.000 0.287 198 I C 0.836 176.917 176.117 -0.060 0.000 1.012 198 I CA 0.064 61.337 61.300 -0.044 0.000 1.195 198 I CB 1.184 39.188 38.000 0.007 0.000 1.350 198 I HN 0.053 nan 8.210 nan 0.000 0.464 199 T N 4.156 118.678 114.554 -0.054 0.000 3.053 199 T HA 0.055 4.405 4.350 -0.000 0.000 0.223 199 T C 0.183 174.854 174.700 -0.049 0.000 1.015 199 T CA 0.639 62.706 62.100 -0.054 0.000 1.655 199 T CB 0.146 68.986 68.868 -0.047 0.000 1.279 199 T HN 0.471 nan 8.240 nan 0.000 0.431 200 D N 1.901 122.269 120.400 -0.053 0.000 2.485 200 D HA 0.377 5.017 4.640 -0.000 0.000 0.229 200 D C 0.847 177.086 176.300 -0.102 0.000 1.101 200 D CA -0.124 53.831 54.000 -0.076 0.000 0.906 200 D CB 1.553 42.306 40.800 -0.077 0.000 1.019 200 D HN 0.007 nan 8.370 nan 0.000 0.516 201 V N 1.515 121.369 119.914 -0.100 0.000 2.283 201 V HA -0.100 4.019 4.120 -0.000 0.000 0.243 201 V C 1.331 177.254 176.094 -0.285 0.000 1.039 201 V CA 0.731 62.960 62.300 -0.118 0.000 1.016 201 V CB -0.076 31.723 31.823 -0.040 0.000 0.650 201 V HN 0.527 nan 8.190 nan 0.000 0.449 202 I N 2.787 123.184 120.570 -0.288 0.000 2.421 202 I HA 0.216 4.386 4.170 -0.000 0.000 0.291 202 I C -2.360 173.476 176.117 -0.469 0.000 1.089 202 I CA -2.217 58.797 61.300 -0.477 0.000 1.354 202 I CB -0.320 37.533 38.000 -0.245 0.000 1.413 202 I HN 0.163 nan 8.210 nan 0.000 0.513 203 P HA 0.017 nan 4.420 nan 0.000 0.268 203 P C 0.624 177.798 177.300 -0.211 0.000 1.208 203 P CA -0.150 62.720 63.100 -0.383 0.000 0.777 203 P CB 0.315 31.788 31.700 -0.378 0.000 0.875 204 S N 0.234 115.860 115.700 -0.123 0.000 3.077 204 S HA -0.095 4.375 4.470 -0.000 0.000 0.244 204 S C 0.720 175.294 174.600 -0.043 0.000 1.013 204 S CA 0.732 58.889 58.200 -0.071 0.000 1.121 204 S CB -1.298 61.873 63.200 -0.047 0.000 0.847 204 S HN 0.686 nan 8.310 nan 0.000 0.514 205 E N 0.337 120.510 120.200 -0.045 0.000 3.454 205 E HA 0.463 4.813 4.350 -0.000 0.000 0.208 205 E C 0.669 177.278 176.600 0.015 0.000 1.153 205 E CA -0.145 56.255 56.400 -0.000 0.000 1.553 205 E CB -0.442 29.275 29.700 0.028 0.000 1.423 205 E HN 0.327 nan 8.360 nan 0.000 0.662 206 A N 2.186 125.028 122.820 0.035 0.000 2.483 206 A HA 0.420 4.740 4.320 -0.000 0.000 0.238 206 A C 0.471 178.054 177.584 -0.001 0.000 1.070 206 A CA 0.427 52.515 52.037 0.085 0.000 0.770 206 A CB -0.461 18.707 19.000 0.280 0.000 1.008 206 A HN 0.531 nan 8.150 nan 0.000 0.497 207 I N 1.495 122.050 120.570 -0.026 0.000 6.154 207 I HA -0.181 3.989 4.170 -0.000 0.000 0.126 207 I C -0.279 175.805 176.117 -0.055 0.000 1.822 207 I CA -0.316 60.919 61.300 -0.107 0.000 2.037 207 I CB -1.479 36.447 38.000 -0.123 0.000 3.445 207 I HN 0.908 nan 8.210 nan 0.000 0.169 208 N N 4.794 123.465 118.700 -0.048 0.000 2.823 208 N HA 0.362 5.102 4.740 -0.000 0.000 0.324 208 N C 0.803 176.327 175.510 0.023 0.000 1.336 208 N CA -0.607 52.444 53.050 0.001 0.000 0.861 208 N CB 0.398 38.894 38.487 0.014 0.000 1.157 208 N HN 0.454 nan 8.380 nan 0.000 0.585 209 E N -0.012 120.214 120.200 0.044 0.000 2.274 209 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 209 E C 0.959 177.600 176.600 0.068 0.000 0.996 209 E CA 0.684 57.125 56.400 0.069 0.000 0.840 209 E CB -0.028 29.704 29.700 0.053 0.000 0.772 209 E HN 0.217 nan 8.360 nan 0.000 0.491 210 L N 0.835 122.080 121.223 0.036 0.000 2.599 210 L HA 0.023 4.363 4.340 -0.000 0.000 0.230 210 L C 0.696 177.557 176.870 -0.016 0.000 1.141 210 L CA 0.844 55.701 54.840 0.028 0.000 0.877 210 L CB -0.471 41.613 42.059 0.041 0.000 1.009 210 L HN -0.138 nan 8.230 nan 0.000 0.447 211 T N -0.153 114.355 114.554 -0.077 0.000 2.888 211 T HA 0.206 4.556 4.350 -0.000 0.000 0.301 211 T C 1.384 176.051 174.700 -0.055 0.000 1.001 211 T CA 0.392 62.329 62.100 -0.273 0.000 1.147 211 T CB 1.528 69.937 68.868 -0.766 0.000 0.931 211 T HN 0.111 nan 8.240 nan 0.000 0.541 212 V N 2.001 121.894 119.914 -0.035 0.000 2.784 212 V HA 0.515 4.635 4.120 -0.000 0.000 0.231 212 V C 0.377 176.722 176.094 0.419 0.000 1.128 212 V CA -0.059 62.370 62.300 0.216 0.000 1.178 212 V CB -0.380 31.482 31.823 0.065 0.000 0.943 212 V HN 0.511 nan 8.190 nan 0.000 0.500 213 L N 0.502 121.844 121.223 0.197 0.000 2.322 213 L HA 0.834 5.174 4.340 -0.000 0.000 0.269 213 L C -0.841 176.050 176.870 0.036 0.000 1.012 213 L CA -0.725 54.254 54.840 0.231 0.000 0.815 213 L CB 2.045 44.216 42.059 0.187 0.000 1.295 213 L HN 0.214 nan 8.230 nan 0.000 0.438 214 V N 4.242 124.225 119.914 0.114 0.000 2.595 214 V HA 0.293 4.413 4.120 -0.000 0.000 0.269 214 V C -0.766 175.393 176.094 0.107 0.000 0.982 214 V CA -0.689 61.647 62.300 0.060 0.000 0.873 214 V CB 1.215 33.078 31.823 0.068 0.000 1.051 214 V HN 0.466 nan 8.190 nan 0.000 0.466 215 L N 4.719 125.937 121.223 -0.009 0.000 2.380 215 L HA 0.626 4.966 4.340 -0.000 0.000 0.273 215 L C 0.148 177.008 176.870 -0.017 0.000 1.138 215 L CA 0.336 55.139 54.840 -0.061 0.000 0.832 215 L CB 1.043 43.004 42.059 -0.162 0.000 1.124 215 L HN 0.365 nan 8.230 nan 0.000 0.454 216 V N 2.180 122.096 119.914 0.004 0.000 2.962 216 V HA 0.640 4.760 4.120 -0.000 0.000 0.313 216 V C -0.594 175.552 176.094 0.087 0.000 1.099 216 V CA -0.826 61.532 62.300 0.096 0.000 0.971 216 V CB 2.306 34.285 31.823 0.260 0.000 1.028 216 V HN 0.903 nan 8.190 nan 0.000 0.430 217 N N 0.462 119.244 118.700 0.136 0.000 2.396 217 N HA 0.814 5.554 4.740 -0.000 0.000 0.275 217 N C -1.343 174.255 175.510 0.146 0.000 1.218 217 N CA -0.174 52.949 53.050 0.121 0.000 0.812 217 N CB 2.626 41.143 38.487 0.050 0.000 1.592 217 N HN 0.930 nan 8.380 nan 0.000 0.480 218 T N 0.020 114.641 114.554 0.111 0.000 3.041 218 T HA 0.522 4.872 4.350 -0.000 0.000 0.321 218 T C -0.978 173.766 174.700 0.073 0.000 1.184 218 T CA -0.647 61.508 62.100 0.091 0.000 1.050 218 T CB 0.500 69.396 68.868 0.047 0.000 1.159 218 T HN 0.369 nan 8.240 nan 0.000 0.469 219 I N 2.650 123.313 120.570 0.154 0.000 2.533 219 I HA 0.547 4.717 4.170 -0.000 0.000 0.290 219 I C -1.556 174.802 176.117 0.402 0.000 1.056 219 I CA -1.107 60.324 61.300 0.220 0.000 1.057 219 I CB 2.271 40.372 38.000 0.168 0.000 1.240 219 I HN 0.801 nan 8.210 nan 0.000 0.423 220 Y N 7.405 127.870 120.300 0.274 0.000 2.406 220 Y HA 0.627 5.177 4.550 -0.000 0.000 0.340 220 Y C -1.921 174.195 175.900 0.361 0.000 0.975 220 Y CA -1.079 57.193 58.100 0.286 0.000 1.056 220 Y CB 1.831 40.357 38.460 0.110 0.000 1.210 220 Y HN 0.454 nan 8.280 nan 0.000 0.448 221 F N 6.487 126.023 119.950 -0.690 0.000 2.569 221 F HA 0.639 5.166 4.527 -0.000 0.000 0.312 221 F C -1.763 173.630 175.800 -0.679 0.000 1.109 221 F CA -0.678 57.036 58.000 -0.476 0.000 0.919 221 F CB 1.499 40.439 39.000 -0.100 0.000 1.211 221 F HN 0.502 nan 8.300 nan 0.000 0.446 222 K N 4.145 123.721 120.400 -1.373 0.000 2.482 222 K HA 0.781 5.100 4.320 -0.000 0.000 0.251 222 K C -1.338 174.414 176.600 -1.413 0.000 0.936 222 K CA -0.815 54.775 56.287 -1.161 0.000 0.791 222 K CB 2.090 34.307 32.500 -0.471 0.000 1.213 222 K HN 0.957 nan 8.250 nan 0.000 0.428 223 G N 3.319 111.392 108.800 -1.212 0.000 2.733 223 G HA2 0.477 4.437 3.960 -0.000 0.000 0.297 223 G HA3 0.477 4.437 3.960 -0.000 0.000 0.297 223 G C -1.519 173.195 174.900 -0.310 0.000 1.422 223 G CA -0.832 43.816 45.100 -0.753 0.000 0.942 223 G HN 0.471 nan 8.290 nan 0.000 0.510 224 L N 0.034 121.222 121.223 -0.058 0.000 2.399 224 L HA 0.502 4.842 4.340 -0.000 0.000 0.265 224 L C -0.216 176.790 176.870 0.226 0.000 1.089 224 L CA -0.851 54.011 54.840 0.037 0.000 0.802 224 L CB 1.292 43.397 42.059 0.076 0.000 1.180 224 L HN 0.562 nan 8.230 nan 0.000 0.454 225 W N 1.623 123.073 121.300 0.249 0.000 2.304 225 W HA 0.173 4.833 4.660 -0.000 0.000 0.313 225 W C 1.423 178.021 176.519 0.132 0.000 1.323 225 W CA -0.396 57.063 57.345 0.189 0.000 1.223 225 W CB 0.765 30.334 29.460 0.182 0.000 1.237 225 W HN 0.588 nan 8.180 nan 0.000 0.535 226 K N 1.456 122.087 120.400 0.386 0.000 2.211 226 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 226 K C 0.659 177.358 176.600 0.166 0.000 1.047 226 K CA 1.108 57.533 56.287 0.230 0.000 0.935 226 K CB 0.074 32.685 32.500 0.185 0.000 0.728 226 K HN 0.257 nan 8.250 nan 0.000 0.452 227 S N 0.896 116.707 115.700 0.185 0.000 2.395 227 S HA 0.244 4.714 4.470 -0.000 0.000 0.207 227 S C -1.278 173.315 174.600 -0.011 0.000 1.454 227 S CA -0.868 57.356 58.200 0.040 0.000 1.211 227 S CB 0.395 63.571 63.200 -0.040 0.000 1.093 227 S HN 0.157 nan 8.310 nan 0.000 0.472 228 K N 2.271 122.718 120.400 0.079 0.000 2.469 228 K HA 0.130 4.450 4.320 -0.000 0.000 0.274 228 K C -0.666 175.909 176.600 -0.042 0.000 0.983 228 K CA 0.474 56.840 56.287 0.132 0.000 0.974 228 K CB 0.330 32.947 32.500 0.195 0.000 0.913 228 K HN 0.427 nan 8.250 nan 0.000 0.493 229 F N 0.620 120.562 119.950 -0.013 0.000 2.394 229 F HA 0.079 4.605 4.527 -0.000 0.000 0.340 229 F C 1.076 176.898 175.800 0.037 0.000 1.105 229 F CA -0.218 57.759 58.000 -0.038 0.000 1.124 229 F CB 1.629 40.575 39.000 -0.090 0.000 1.145 229 F HN 0.351 nan 8.300 nan 0.000 0.505 230 S N 4.842 120.663 115.700 0.202 0.000 2.465 230 S HA 0.261 4.731 4.470 -0.000 0.000 0.279 230 S C -1.654 173.032 174.600 0.143 0.000 1.201 230 S CA -1.534 56.752 58.200 0.144 0.000 1.053 230 S CB 0.908 64.165 63.200 0.096 0.000 0.953 230 S HN 0.326 nan 8.310 nan 0.000 0.488 231 P HA -0.130 nan 4.420 nan 0.000 0.220 231 P C 0.822 178.165 177.300 0.072 0.000 1.144 231 P CA 1.153 64.307 63.100 0.090 0.000 0.800 231 P CB 0.093 31.836 31.700 0.073 0.000 0.772 232 E N -0.732 119.509 120.200 0.068 0.000 2.110 232 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 232 E C 1.424 178.052 176.600 0.047 0.000 0.988 232 E CA 0.888 57.317 56.400 0.049 0.000 0.804 232 E CB -0.512 29.213 29.700 0.042 0.000 0.745 232 E HN 0.307 nan 8.360 nan 0.000 0.458 233 N N 0.339 119.084 118.700 0.074 0.000 2.463 233 N HA -0.022 4.718 4.740 -0.000 0.000 0.181 233 N C -0.052 175.506 175.510 0.080 0.000 1.078 233 N CA 0.417 53.510 53.050 0.072 0.000 0.902 233 N CB 0.192 38.769 38.487 0.149 0.000 0.970 233 N HN -0.012 nan 8.380 nan 0.000 0.451 234 T N 1.856 116.459 114.554 0.082 0.000 2.928 234 T HA 0.235 4.585 4.350 -0.000 0.000 0.305 234 T C 0.470 175.198 174.700 0.046 0.000 1.035 234 T CA 0.362 62.501 62.100 0.065 0.000 1.145 234 T CB 0.689 69.585 68.868 0.046 0.000 0.963 234 T HN 0.109 nan 8.240 nan 0.000 0.545 235 R N 1.468 121.999 120.500 0.051 0.000 2.707 235 R HA 0.362 4.702 4.340 -0.000 0.000 0.272 235 R C -0.730 175.601 176.300 0.052 0.000 1.011 235 R CA -1.024 55.101 56.100 0.042 0.000 0.893 235 R CB 2.021 32.340 30.300 0.032 0.000 1.233 235 R HN 0.456 nan 8.270 nan 0.000 0.464 236 K N 1.950 122.374 120.400 0.040 0.000 2.350 236 K HA 0.145 4.465 4.320 -0.000 0.000 0.279 236 K C -0.364 176.266 176.600 0.050 0.000 1.027 236 K CA 0.194 56.505 56.287 0.040 0.000 0.969 236 K CB 0.597 33.113 32.500 0.026 0.000 0.954 236 K HN 0.369 nan 8.250 nan 0.000 0.474 237 E N 2.120 122.354 120.200 0.057 0.000 2.392 237 E HA 0.204 4.554 4.350 -0.000 0.000 0.279 237 E C -0.770 175.850 176.600 0.033 0.000 0.964 237 E CA -0.723 55.714 56.400 0.062 0.000 0.777 237 E CB 1.462 31.230 29.700 0.113 0.000 1.249 237 E HN 0.368 nan 8.360 nan 0.000 0.449 238 L N 1.930 123.136 121.223 -0.028 0.000 2.455 238 L HA 0.203 4.543 4.340 -0.000 0.000 0.272 238 L C 0.064 176.791 176.870 -0.239 0.000 1.174 238 L CA -0.022 54.700 54.840 -0.196 0.000 0.869 238 L CB -0.030 41.800 42.059 -0.382 0.000 1.130 238 L HN 0.379 nan 8.230 nan 0.000 0.474 239 F N 3.771 123.507 119.950 -0.356 0.000 2.436 239 F HA 0.362 4.889 4.527 -0.000 0.000 0.340 239 F C -0.590 174.973 175.800 -0.395 0.000 1.113 239 F CA -0.636 57.218 58.000 -0.244 0.000 1.022 239 F CB 0.794 39.741 39.000 -0.089 0.000 1.128 239 F HN 0.170 nan 8.300 nan 0.000 0.466 240 Y N 5.694 125.592 120.300 -0.671 0.000 2.518 240 Y HA 0.329 4.879 4.550 -0.000 0.000 0.344 240 Y C 0.236 175.833 175.900 -0.504 0.000 0.982 240 Y CA -0.700 57.138 58.100 -0.436 0.000 1.234 240 Y CB 0.468 38.747 38.460 -0.303 0.000 1.114 240 Y HN 0.437 nan 8.280 nan 0.000 0.515 241 K N 1.062 121.404 120.400 -0.097 0.000 2.180 241 K HA 0.406 4.726 4.320 -0.000 0.000 0.251 241 K C 1.022 177.630 176.600 0.014 0.000 1.014 241 K CA 0.109 56.411 56.287 0.025 0.000 0.913 241 K CB 0.692 33.258 32.500 0.111 0.000 1.008 241 K HN 0.705 nan 8.250 nan 0.000 0.490 242 A N 1.570 124.410 122.820 0.034 0.000 2.015 242 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 242 A C 1.414 179.007 177.584 0.016 0.000 1.163 242 A CA 1.867 53.915 52.037 0.018 0.000 0.646 242 A CB -0.644 18.370 19.000 0.023 0.000 0.806 242 A HN 0.910 nan 8.150 nan 0.000 0.448 243 D N -1.821 118.594 120.400 0.025 0.000 2.378 243 D HA 0.197 4.837 4.640 -0.000 0.000 0.227 243 D C 1.242 177.554 176.300 0.020 0.000 1.012 243 D CA 1.108 55.120 54.000 0.020 0.000 0.905 243 D CB -0.660 40.153 40.800 0.023 0.000 0.895 243 D HN 0.794 nan 8.370 nan 0.000 0.532 244 G N -0.589 108.226 108.800 0.026 0.000 2.195 244 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.246 244 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.246 244 G C -0.021 174.915 174.900 0.059 0.000 0.984 244 G CA 0.077 45.196 45.100 0.031 0.000 0.633 244 G HN 0.397 nan 8.290 nan 0.000 0.525 245 E N 1.145 121.378 120.200 0.055 0.000 2.231 245 E HA 0.595 4.945 4.350 -0.000 0.000 0.277 245 E C 0.541 177.170 176.600 0.049 0.000 0.999 245 E CA -0.211 56.223 56.400 0.056 0.000 0.827 245 E CB 1.546 31.267 29.700 0.034 0.000 1.101 245 E HN 0.206 nan 8.360 nan 0.000 0.393 246 S N 0.474 116.191 115.700 0.028 0.000 2.632 246 S HA 0.258 4.728 4.470 -0.000 0.000 0.254 246 S C 0.221 174.746 174.600 -0.124 0.000 1.291 246 S CA -0.457 57.648 58.200 -0.159 0.000 0.974 246 S CB 0.559 63.657 63.200 -0.171 0.000 1.016 246 S HN 0.735 nan 8.310 nan 0.000 0.579 247 c N -0.047 118.443 118.600 -0.184 0.000 3.224 247 c HA 0.575 5.145 4.570 -0.000 0.000 0.348 247 c C -0.728 173.334 174.090 -0.047 0.000 1.242 247 c CA -0.685 55.613 56.329 -0.052 0.000 1.180 247 c CB 0.708 43.250 42.510 0.054 0.000 1.458 247 c HN 0.721 nan 8.230 nan 0.000 0.485 248 S N 1.757 117.451 115.700 -0.009 0.000 2.462 248 S HA 0.883 5.353 4.470 -0.000 0.000 0.294 248 S C -0.290 174.320 174.600 0.018 0.000 1.144 248 S CA 0.355 58.556 58.200 0.001 0.000 1.088 248 S CB 0.998 64.198 63.200 -0.000 0.000 1.009 248 S HN 1.859 nan 8.310 nan 0.000 0.484 249 A N 3.213 126.053 122.820 0.034 0.000 2.549 249 A HA 0.672 4.992 4.320 -0.000 0.000 0.297 249 A C -0.481 177.130 177.584 0.045 0.000 1.061 249 A CA -0.665 51.390 52.037 0.030 0.000 0.690 249 A CB 1.489 20.501 19.000 0.020 0.000 1.287 249 A HN 0.625 nan 8.150 nan 0.000 0.402 250 S N 2.807 118.527 115.700 0.034 0.000 2.429 250 S HA 0.271 4.741 4.470 -0.000 0.000 0.292 250 S C 0.155 174.782 174.600 0.045 0.000 1.183 250 S CA 0.057 58.278 58.200 0.035 0.000 1.088 250 S CB -0.462 62.749 63.200 0.019 0.000 1.018 250 S HN 0.531 nan 8.310 nan 0.000 0.511 251 M N 4.026 123.666 119.600 0.067 0.000 2.188 251 M HA 0.361 4.841 4.480 -0.000 0.000 0.357 251 M C -0.141 176.186 176.300 0.044 0.000 1.204 251 M CA 0.151 55.503 55.300 0.086 0.000 1.095 251 M CB 0.994 33.697 32.600 0.172 0.000 1.604 251 M HN 0.459 nan 8.290 nan 0.000 0.464 252 M N 2.751 122.314 119.600 -0.062 0.000 2.233 252 M HA 0.299 4.779 4.480 -0.000 0.000 0.355 252 M C -1.018 175.342 176.300 0.099 0.000 1.191 252 M CA -0.391 54.824 55.300 -0.142 0.000 1.101 252 M CB 1.197 33.326 32.600 -0.785 0.000 1.592 252 M HN 0.471 nan 8.290 nan 0.000 0.461 253 Y N 1.892 122.283 120.300 0.153 0.000 2.487 253 Y HA 0.570 5.120 4.550 -0.000 0.000 0.337 253 Y C -0.385 175.609 175.900 0.157 0.000 1.076 253 Y CA -0.119 58.021 58.100 0.067 0.000 1.115 253 Y CB 1.652 40.063 38.460 -0.083 0.000 1.235 253 Y HN 0.704 nan 8.280 nan 0.000 0.468 254 Q N 1.954 121.452 119.800 -0.504 0.000 2.756 254 Q HA 0.383 4.723 4.340 -0.000 0.000 0.295 254 Q C -2.272 173.451 176.000 -0.462 0.000 0.903 254 Q CA -0.792 54.755 55.803 -0.426 0.000 0.768 254 Q CB 1.977 30.259 28.738 -0.761 0.000 1.472 254 Q HN 0.748 nan 8.270 nan 0.000 0.416 255 E N 0.297 120.349 120.200 -0.246 0.000 2.367 255 E HA 0.575 4.925 4.350 -0.000 0.000 0.292 255 E C -1.154 175.332 176.600 -0.190 0.000 0.900 255 E CA -0.385 55.912 56.400 -0.171 0.000 0.807 255 E CB 1.807 31.459 29.700 -0.079 0.000 1.337 255 E HN 0.807 nan 8.360 nan 0.000 0.394 256 G N 1.959 110.610 108.800 -0.247 0.000 2.489 256 G HA2 0.294 4.254 3.960 -0.000 0.000 0.305 256 G HA3 0.294 4.254 3.960 -0.000 0.000 0.305 256 G C -1.396 173.132 174.900 -0.621 0.000 1.311 256 G CA -0.910 43.917 45.100 -0.454 0.000 0.813 256 G HN 0.162 nan 8.290 nan 0.000 0.480 257 K N 0.113 120.078 120.400 -0.725 0.000 2.276 257 K HA 0.579 4.899 4.320 -0.000 0.000 0.285 257 K C -1.436 174.663 176.600 -0.834 0.000 1.062 257 K CA 0.157 56.111 56.287 -0.555 0.000 0.918 257 K CB 0.865 33.163 32.500 -0.337 0.000 1.055 257 K HN 0.303 nan 8.250 nan 0.000 0.477 258 F N 0.936 120.820 119.950 -0.110 0.000 2.596 258 F HA 0.333 4.860 4.527 0.000 0.000 0.311 258 F C 0.316 176.091 175.800 -0.041 0.000 1.116 258 F CA -1.307 56.634 58.000 -0.099 0.000 0.957 258 F CB 1.614 40.519 39.000 -0.158 0.000 1.250 258 F HN 0.167 nan 8.300 nan 0.000 0.444 259 R N 2.275 122.880 120.500 0.174 0.000 2.484 259 R HA 0.192 4.532 4.340 -0.000 0.000 0.293 259 R C -1.392 174.996 176.300 0.146 0.000 1.023 259 R CA 0.098 56.267 56.100 0.115 0.000 1.037 259 R CB 0.522 30.866 30.300 0.073 0.000 0.951 259 R HN 0.723 nan 8.270 nan 0.000 0.418 260 Y N 1.546 121.828 120.300 -0.030 0.000 2.571 260 Y HA 0.481 5.031 4.550 -0.000 0.000 0.341 260 Y C -1.422 174.438 175.900 -0.067 0.000 1.076 260 Y CA -1.290 56.765 58.100 -0.075 0.000 1.029 260 Y CB 1.882 40.298 38.460 -0.072 0.000 1.308 260 Y HN 0.537 nan 8.280 nan 0.000 0.461 261 R N 3.741 123.692 120.500 -0.915 0.000 2.522 261 R HA 0.386 4.726 4.340 -0.000 0.000 0.273 261 R C -2.188 173.607 176.300 -0.841 0.000 1.133 261 R CA -0.689 54.998 56.100 -0.689 0.000 0.969 261 R CB 1.244 31.335 30.300 -0.348 0.000 1.235 261 R HN 0.837 nan 8.270 nan 0.000 0.433 262 R N 4.288 124.429 120.500 -0.597 0.000 2.408 262 R HA 0.363 4.703 4.340 -0.000 0.000 0.308 262 R C -0.390 175.737 176.300 -0.289 0.000 1.210 262 R CA -0.394 55.482 56.100 -0.374 0.000 1.115 262 R CB 0.374 30.598 30.300 -0.127 0.000 1.127 262 R HN 0.471 nan 8.270 nan 0.000 0.523 263 V N 2.272 121.945 119.914 -0.402 0.000 3.489 263 V HA 0.233 4.353 4.120 -0.000 0.000 0.297 263 V C 0.790 176.749 176.094 -0.225 0.000 1.071 263 V CA -0.719 61.342 62.300 -0.398 0.000 1.074 263 V CB 0.972 32.251 31.823 -0.907 0.000 1.188 263 V HN 0.821 nan 8.190 nan 0.000 0.458 264 A N 0.621 123.367 122.820 -0.123 0.000 2.591 264 A HA 0.133 4.453 4.320 -0.000 0.000 0.244 264 A C 0.898 178.478 177.584 -0.006 0.000 1.031 264 A CA 0.871 52.904 52.037 -0.007 0.000 0.767 264 A CB -0.885 18.173 19.000 0.097 0.000 0.942 264 A HN 1.034 nan 8.150 nan 0.000 0.514 265 E N 0.666 120.865 120.200 -0.002 0.000 3.435 265 E HA -0.210 4.140 4.350 -0.000 0.000 0.312 265 E C 0.867 177.458 176.600 -0.014 0.000 0.869 265 E CA 1.036 57.438 56.400 0.003 0.000 1.112 265 E CB -1.799 27.918 29.700 0.027 0.000 1.561 265 E HN 2.471 nan 8.360 nan 0.000 0.417 266 G N 0.218 108.997 108.800 -0.036 0.000 2.160 266 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.251 266 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.251 266 G C 0.217 175.087 174.900 -0.050 0.000 1.008 266 G CA 0.792 45.869 45.100 -0.038 0.000 0.724 266 G HN 0.228 nan 8.290 nan 0.000 0.514 267 T N 1.296 115.794 114.554 -0.093 0.000 2.761 267 T HA 0.415 4.765 4.350 -0.000 0.000 0.296 267 T C 0.543 175.134 174.700 -0.182 0.000 0.934 267 T CA 0.129 62.165 62.100 -0.106 0.000 1.091 267 T CB 0.916 69.710 68.868 -0.122 0.000 0.896 267 T HN 0.410 nan 8.240 nan 0.000 0.515 268 Q N 2.607 122.376 119.800 -0.053 0.000 2.314 268 Q HA 0.387 4.727 4.340 -0.000 0.000 0.257 268 Q C -0.505 175.456 176.000 -0.064 0.000 0.975 268 Q CA -0.496 55.288 55.803 -0.032 0.000 0.933 268 Q CB 1.102 30.073 28.738 0.388 0.000 1.195 268 Q HN 0.402 nan 8.270 nan 0.000 0.426 269 V N 4.047 123.749 119.914 -0.353 0.000 2.539 269 V HA 0.480 4.600 4.120 -0.000 0.000 0.292 269 V C -0.476 175.452 176.094 -0.276 0.000 1.045 269 V CA -0.653 61.475 62.300 -0.288 0.000 0.945 269 V CB 1.482 33.067 31.823 -0.396 0.000 0.993 269 V HN 0.543 nan 8.190 nan 0.000 0.464 270 L N 3.691 124.782 121.223 -0.219 0.000 2.472 270 L HA 0.630 4.970 4.340 -0.000 0.000 0.260 270 L C -0.821 175.940 176.870 -0.181 0.000 0.963 270 L CA -0.259 54.406 54.840 -0.293 0.000 0.829 270 L CB 2.243 43.818 42.059 -0.806 0.000 1.348 270 L HN 0.828 nan 8.230 nan 0.000 0.408 271 E N 4.665 124.783 120.200 -0.136 0.000 2.279 271 E HA 0.470 4.820 4.350 -0.000 0.000 0.252 271 E C -1.845 174.707 176.600 -0.079 0.000 0.894 271 E CA -0.470 55.897 56.400 -0.054 0.000 0.785 271 E CB 1.021 30.734 29.700 0.021 0.000 1.237 271 E HN 0.695 nan 8.360 nan 0.000 0.418 272 L N 6.564 127.706 121.223 -0.134 0.000 2.287 272 L HA 0.453 4.793 4.340 -0.000 0.000 0.280 272 L C -2.154 174.693 176.870 -0.038 0.000 1.055 272 L CA -2.135 52.608 54.840 -0.161 0.000 0.863 272 L CB 0.543 42.410 42.059 -0.319 0.000 1.245 272 L HN 0.390 nan 8.230 nan 0.000 0.432 273 P HA 0.186 nan 4.420 nan 0.000 0.275 273 P C -0.663 176.631 177.300 -0.009 0.000 1.228 273 P CA -0.002 63.106 63.100 0.012 0.000 0.786 273 P CB 0.555 32.329 31.700 0.123 0.000 0.927 274 F N 0.329 120.449 119.950 0.282 0.000 2.380 274 F HA 0.353 4.880 4.527 -0.000 0.000 0.319 274 F C 1.594 177.507 175.800 0.189 0.000 1.113 274 F CA -0.743 57.398 58.000 0.235 0.000 1.056 274 F CB 0.442 39.579 39.000 0.228 0.000 1.289 274 F HN 0.050 nan 8.300 nan 0.000 0.515 275 K N 0.412 121.015 120.400 0.339 0.000 2.518 275 K HA 0.238 4.558 4.320 -0.000 0.000 0.276 275 K C 0.955 177.680 176.600 0.207 0.000 0.974 275 K CA 1.142 57.558 56.287 0.215 0.000 0.986 275 K CB -0.124 32.469 32.500 0.155 0.000 0.901 275 K HN 0.901 nan 8.250 nan 0.000 0.497 276 G N 1.514 110.406 108.800 0.153 0.000 2.336 276 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.233 276 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.233 276 G C 0.256 175.238 174.900 0.136 0.000 1.053 276 G CA 0.346 45.527 45.100 0.135 0.000 0.625 276 G HN 0.884 nan 8.290 nan 0.000 0.511 277 D N -0.223 120.279 120.400 0.169 0.000 2.837 277 D HA -0.174 4.466 4.640 -0.000 0.000 0.195 277 D C 0.820 177.210 176.300 0.150 0.000 1.033 277 D CA 1.691 55.781 54.000 0.149 0.000 1.021 277 D CB -1.342 39.521 40.800 0.105 0.000 1.101 277 D HN 0.520 nan 8.370 nan 0.000 0.431 278 D N 0.518 121.013 120.400 0.158 0.000 2.149 278 D HA 0.103 4.743 4.640 -0.000 0.000 0.201 278 D C 1.286 177.683 176.300 0.163 0.000 0.972 278 D CA 0.809 54.892 54.000 0.137 0.000 0.835 278 D CB 0.441 41.312 40.800 0.119 0.000 0.966 278 D HN 0.436 nan 8.370 nan 0.000 0.476 279 I N 0.170 120.886 120.570 0.243 0.000 2.493 279 I HA 0.303 4.472 4.170 -0.000 0.000 0.298 279 I C 0.216 176.615 176.117 0.470 0.000 0.998 279 I CA -0.470 61.004 61.300 0.289 0.000 1.137 279 I CB 2.113 40.252 38.000 0.232 0.000 1.310 279 I HN -0.114 nan 8.210 nan 0.000 0.445 280 T N 2.727 117.515 114.554 0.389 0.000 2.816 280 T HA 0.587 4.937 4.350 -0.000 0.000 0.299 280 T C -0.843 174.037 174.700 0.299 0.000 1.230 280 T CA -0.911 61.337 62.100 0.247 0.000 1.007 280 T CB 2.064 71.014 68.868 0.136 0.000 1.289 280 T HN 0.602 nan 8.240 nan 0.000 0.508 281 M N 3.047 122.724 119.600 0.127 0.000 2.018 281 M HA 0.593 5.073 4.480 -0.000 0.000 0.311 281 M C -1.543 174.886 176.300 0.214 0.000 0.928 281 M CA -0.646 54.817 55.300 0.271 0.000 0.911 281 M CB 0.833 33.636 32.600 0.338 0.000 1.447 281 M HN 0.603 nan 8.290 nan 0.000 0.407 282 V N 5.742 125.816 119.914 0.267 0.000 2.834 282 V HA 0.435 4.555 4.120 -0.000 0.000 0.301 282 V C -0.000 176.279 176.094 0.310 0.000 1.066 282 V CA -0.387 62.042 62.300 0.215 0.000 1.052 282 V CB 1.505 33.434 31.823 0.175 0.000 1.021 282 V HN 0.794 nan 8.190 nan 0.000 0.480 283 L N 4.707 126.048 121.223 0.196 0.000 2.401 283 L HA 0.622 4.962 4.340 -0.000 0.000 0.266 283 L C -0.882 176.148 176.870 0.266 0.000 0.991 283 L CA -0.457 54.549 54.840 0.276 0.000 0.818 283 L CB 2.299 44.438 42.059 0.133 0.000 1.321 283 L HN 0.457 nan 8.230 nan 0.000 0.413 284 I N 4.320 125.123 120.570 0.387 0.000 2.521 284 I HA 0.219 4.389 4.170 -0.000 0.000 0.277 284 I C -1.060 175.253 176.117 0.327 0.000 1.054 284 I CA -0.400 61.083 61.300 0.305 0.000 1.117 284 I CB 2.014 40.223 38.000 0.349 0.000 1.217 284 I HN 0.295 nan 8.210 nan 0.000 0.469 285 L N 9.791 131.190 121.223 0.294 0.000 2.297 285 L HA 0.581 4.921 4.340 -0.000 0.000 0.277 285 L C -2.260 174.677 176.870 0.111 0.000 1.040 285 L CA -1.843 53.120 54.840 0.204 0.000 0.867 285 L CB 0.432 42.511 42.059 0.033 0.000 1.244 285 L HN 0.188 nan 8.230 nan 0.000 0.433 286 P HA 0.070 nan 4.420 nan 0.000 0.270 286 P C -0.921 176.392 177.300 0.022 0.000 1.223 286 P CA -0.262 62.874 63.100 0.062 0.000 0.785 286 P CB 0.272 32.019 31.700 0.079 0.000 0.923 287 K N 2.000 122.402 120.400 0.003 0.000 2.149 287 K HA 0.187 4.507 4.320 -0.000 0.000 0.245 287 K C -1.882 174.700 176.600 -0.030 0.000 1.024 287 K CA -1.306 54.969 56.287 -0.020 0.000 0.899 287 K CB -0.785 31.703 32.500 -0.019 0.000 1.038 287 K HN 0.136 nan 8.250 nan 0.000 0.496 288 P HA -0.168 nan 4.420 nan 0.000 0.215 288 P C 0.147 177.414 177.300 -0.056 0.000 1.157 288 P CA 1.466 64.522 63.100 -0.074 0.000 0.868 288 P CB -0.013 31.623 31.700 -0.107 0.000 0.788 289 E N -0.527 119.645 120.200 -0.046 0.000 2.520 289 E HA -0.028 4.322 4.350 -0.000 0.000 0.201 289 E C 0.625 177.214 176.600 -0.019 0.000 1.122 289 E CA 0.447 56.826 56.400 -0.035 0.000 0.896 289 E CB -0.467 29.214 29.700 -0.031 0.000 0.891 289 E HN 0.265 nan 8.360 nan 0.000 0.533 290 K N 0.071 120.463 120.400 -0.012 0.000 2.525 290 K HA 0.317 4.637 4.320 -0.000 0.000 0.254 290 K C -1.149 175.459 176.600 0.013 0.000 0.934 290 K CA -0.527 55.763 56.287 0.004 0.000 0.802 290 K CB 1.663 34.172 32.500 0.016 0.000 1.295 290 K HN -0.155 nan 8.250 nan 0.000 0.433 291 S N 3.556 119.267 115.700 0.018 0.000 2.545 291 S HA 0.091 4.561 4.470 -0.000 0.000 0.275 291 S C 0.962 175.591 174.600 0.048 0.000 1.299 291 S CA -0.656 57.559 58.200 0.025 0.000 1.048 291 S CB 1.164 64.374 63.200 0.016 0.000 0.938 291 S HN 0.648 nan 8.310 nan 0.000 0.496 292 L N 3.893 125.152 121.223 0.060 0.000 2.191 292 L HA -0.044 4.296 4.340 -0.000 0.000 0.212 292 L C 2.237 179.159 176.870 0.086 0.000 1.103 292 L CA 1.862 56.757 54.840 0.091 0.000 0.769 292 L CB -1.135 40.985 42.059 0.100 0.000 0.908 292 L HN 0.834 nan 8.230 nan 0.000 0.438 293 A N -0.698 122.153 122.820 0.053 0.000 1.933 293 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 293 A C 2.312 179.920 177.584 0.040 0.000 1.175 293 A CA 1.799 53.857 52.037 0.034 0.000 0.628 293 A CB -0.434 18.569 19.000 0.006 0.000 0.814 293 A HN 0.495 nan 8.150 nan 0.000 0.444 294 K N -0.431 119.994 120.400 0.042 0.000 2.097 294 K HA -0.052 4.268 4.320 -0.000 0.000 0.205 294 K C 1.758 178.402 176.600 0.073 0.000 1.050 294 K CA 1.397 57.710 56.287 0.044 0.000 0.938 294 K CB -0.273 32.250 32.500 0.038 0.000 0.718 294 K HN 0.346 nan 8.250 nan 0.000 0.442 295 V N 1.702 121.677 119.914 0.102 0.000 2.591 295 V HA -0.155 3.965 4.120 -0.000 0.000 0.249 295 V C 1.859 178.045 176.094 0.153 0.000 1.053 295 V CA 1.507 63.896 62.300 0.149 0.000 1.068 295 V CB -0.385 31.548 31.823 0.182 0.000 0.689 295 V HN 0.298 nan 8.190 nan 0.000 0.462 296 E N 0.083 120.368 120.200 0.142 0.000 2.106 296 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 296 E C 2.221 178.884 176.600 0.106 0.000 0.984 296 E CA 0.838 57.340 56.400 0.169 0.000 0.806 296 E CB -0.095 29.713 29.700 0.180 0.000 0.750 296 E HN 0.467 nan 8.360 nan 0.000 0.458 297 K N 0.956 121.386 120.400 0.050 0.000 2.155 297 K HA -0.106 4.214 4.320 -0.000 0.000 0.203 297 K C 1.845 178.452 176.600 0.011 0.000 1.052 297 K CA 0.868 57.157 56.287 0.004 0.000 0.948 297 K CB -0.039 32.452 32.500 -0.015 0.000 0.728 297 K HN 0.244 nan 8.250 nan 0.000 0.448 298 E N 0.781 121.004 120.200 0.038 0.000 2.274 298 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 298 E C 0.471 177.070 176.600 -0.003 0.000 0.996 298 E CA -0.191 56.225 56.400 0.026 0.000 0.840 298 E CB -0.032 29.710 29.700 0.071 0.000 0.772 298 E HN -0.004 nan 8.360 nan 0.000 0.491 299 L N 1.212 122.456 121.223 0.035 0.000 2.536 299 L HA -0.017 4.323 4.340 -0.000 0.000 0.294 299 L C 0.130 176.973 176.870 -0.046 0.000 1.257 299 L CA 1.352 56.198 54.840 0.010 0.000 0.850 299 L CB 0.592 42.711 42.059 0.101 0.000 1.105 299 L HN 0.014 nan 8.230 nan 0.000 0.517 300 T N 2.825 117.319 114.554 -0.100 0.000 3.402 300 T HA 0.247 4.597 4.350 -0.000 0.000 0.413 300 T C -2.437 172.170 174.700 -0.155 0.000 1.695 300 T CA -0.473 61.564 62.100 -0.105 0.000 1.127 300 T CB 0.843 69.644 68.868 -0.112 0.000 1.562 300 T HN 0.387 nan 8.240 nan 0.000 0.470 301 P HA -0.110 nan 4.420 nan 0.000 0.216 301 P C 1.231 178.432 177.300 -0.165 0.000 1.154 301 P CA 1.468 64.488 63.100 -0.133 0.000 0.865 301 P CB 0.163 31.802 31.700 -0.102 0.000 0.789 302 E N -0.851 119.258 120.200 -0.150 0.000 2.106 302 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 302 E C 2.018 178.474 176.600 -0.240 0.000 0.984 302 E CA 0.863 57.176 56.400 -0.145 0.000 0.806 302 E CB -0.575 29.068 29.700 -0.095 0.000 0.750 302 E HN 0.100 nan 8.360 nan 0.000 0.458 303 V N 1.499 121.198 119.914 -0.360 0.000 2.358 303 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 303 V C 2.305 177.859 176.094 -0.899 0.000 1.047 303 V CA 1.142 63.034 62.300 -0.681 0.000 1.035 303 V CB -0.332 31.029 31.823 -0.770 0.000 0.658 303 V HN 0.169 nan 8.190 nan 0.000 0.452 304 L N -0.048 120.795 121.223 -0.634 0.000 1.989 304 L HA -0.257 4.083 4.340 -0.000 0.000 0.211 304 L C 2.589 179.335 176.870 -0.207 0.000 1.071 304 L CA 2.412 56.966 54.840 -0.476 0.000 0.749 304 L CB -0.838 41.012 42.059 -0.348 0.000 0.890 304 L HN 0.413 nan 8.230 nan 0.000 0.431 305 Q N -0.977 118.733 119.800 -0.150 0.000 2.170 305 Q HA -0.265 4.075 4.340 -0.000 0.000 0.203 305 Q C 2.184 178.198 176.000 0.023 0.000 0.976 305 Q CA 1.853 57.641 55.803 -0.025 0.000 0.858 305 Q CB -0.158 28.590 28.738 0.017 0.000 0.907 305 Q HN 0.608 nan 8.270 nan 0.000 0.433 306 E N -0.414 119.765 120.200 -0.035 0.000 2.110 306 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 306 E C 1.516 178.276 176.600 0.267 0.000 0.988 306 E CA 0.874 57.308 56.400 0.056 0.000 0.804 306 E CB -0.174 29.511 29.700 -0.025 0.000 0.745 306 E HN 0.535 nan 8.360 nan 0.000 0.458 307 W N 0.647 121.919 121.300 -0.045 0.000 2.352 307 W HA -0.205 4.455 4.660 -0.000 0.000 0.322 307 W C 2.269 178.753 176.519 -0.058 0.000 1.208 307 W CA 0.247 57.555 57.345 -0.061 0.000 1.286 307 W CB -0.295 29.113 29.460 -0.087 0.000 1.167 307 W HN 0.113 nan 8.180 nan 0.000 0.469 308 L N 0.003 121.362 121.223 0.226 0.000 2.042 308 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 308 L C 1.958 178.880 176.870 0.087 0.000 1.076 308 L CA 1.292 56.199 54.840 0.110 0.000 0.749 308 L CB -1.001 41.102 42.059 0.072 0.000 0.893 308 L HN -0.037 nan 8.230 nan 0.000 0.432 309 D N 0.306 120.763 120.400 0.094 0.000 2.123 309 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 309 D C 1.875 178.211 176.300 0.059 0.000 0.992 309 D CA 1.192 55.235 54.000 0.071 0.000 0.833 309 D CB -0.110 40.732 40.800 0.070 0.000 0.954 309 D HN 0.447 nan 8.370 nan 0.000 0.455 310 E N 0.052 120.296 120.200 0.073 0.000 2.512 310 E HA 0.036 4.386 4.350 -0.000 0.000 0.195 310 E C 0.536 177.141 176.600 0.008 0.000 1.083 310 E CA -0.160 56.266 56.400 0.043 0.000 0.873 310 E CB 0.330 30.064 29.700 0.056 0.000 0.897 310 E HN 0.310 nan 8.360 nan 0.000 0.514 311 L N 1.395 122.626 121.223 0.013 0.000 2.476 311 L HA 0.168 4.508 4.340 -0.000 0.000 0.264 311 L C 0.216 177.096 176.870 0.017 0.000 1.224 311 L CA 0.293 55.132 54.840 -0.001 0.000 0.821 311 L CB 0.513 42.581 42.059 0.015 0.000 1.101 311 L HN 0.075 nan 8.230 nan 0.000 0.488 312 E N 0.663 120.882 120.200 0.032 0.000 2.381 312 E HA 0.167 4.517 4.350 -0.000 0.000 0.286 312 E C -1.074 175.558 176.600 0.053 0.000 0.960 312 E CA -0.628 55.794 56.400 0.037 0.000 0.793 312 E CB 1.261 30.980 29.700 0.032 0.000 1.225 312 E HN 0.423 nan 8.360 nan 0.000 0.420 313 E N 3.088 123.305 120.200 0.029 0.000 2.481 313 E HA 0.263 4.613 4.350 -0.000 0.000 0.263 313 E C -0.809 175.796 176.600 0.009 0.000 0.992 313 E CA 0.839 57.244 56.400 0.008 0.000 0.938 313 E CB 0.435 30.122 29.700 -0.021 0.000 0.933 313 E HN 0.565 nan 8.360 nan 0.000 0.453 314 M N 4.017 123.610 119.600 -0.011 0.000 2.449 314 M HA 0.214 4.694 4.480 -0.000 0.000 0.291 314 M C -1.614 174.636 176.300 -0.082 0.000 1.148 314 M CA -0.576 54.710 55.300 -0.023 0.000 0.925 314 M CB 1.248 33.871 32.600 0.038 0.000 1.767 314 M HN 0.387 nan 8.290 nan 0.000 0.503 315 M N 4.627 124.172 119.600 -0.093 0.000 2.217 315 M HA 0.445 4.925 4.480 -0.000 0.000 0.352 315 M C -1.334 174.894 176.300 -0.120 0.000 1.376 315 M CA 0.432 55.663 55.300 -0.115 0.000 1.107 315 M CB -0.115 32.431 32.600 -0.090 0.000 1.723 315 M HN 0.674 nan 8.290 nan 0.000 0.461 316 L N 2.573 123.728 121.223 -0.114 0.000 2.469 316 L HA 0.580 4.920 4.340 -0.000 0.000 0.256 316 L C -0.983 175.833 176.870 -0.090 0.000 1.006 316 L CA -0.961 53.805 54.840 -0.122 0.000 0.832 316 L CB 2.702 44.673 42.059 -0.146 0.000 1.421 316 L HN 0.224 nan 8.230 nan 0.000 0.410 317 V N 2.444 122.309 119.914 -0.082 0.000 2.350 317 V HA 0.333 4.453 4.120 -0.000 0.000 0.276 317 V C -0.272 175.766 176.094 -0.093 0.000 1.028 317 V CA -0.549 61.669 62.300 -0.135 0.000 0.860 317 V CB 1.646 33.484 31.823 0.024 0.000 0.990 317 V HN 0.354 nan 8.190 nan 0.000 0.453 318 V N 5.691 125.451 119.914 -0.257 0.000 2.350 318 V HA 0.400 4.520 4.120 -0.000 0.000 0.276 318 V C -0.113 175.910 176.094 -0.118 0.000 1.028 318 V CA -0.571 61.688 62.300 -0.069 0.000 0.860 318 V CB 0.926 32.662 31.823 -0.145 0.000 0.990 318 V HN 0.778 nan 8.190 nan 0.000 0.453 319 H N 6.433 125.539 119.070 0.060 0.000 2.541 319 H HA 0.557 5.113 4.556 -0.000 0.000 0.316 319 H C -0.471 174.888 175.328 0.051 0.000 1.043 319 H CA -0.370 55.721 56.048 0.073 0.000 1.232 319 H CB 1.804 31.608 29.762 0.071 0.000 1.406 319 H HN 0.526 nan 8.280 nan 0.000 0.469 320 M N 6.058 125.703 119.600 0.074 0.000 2.221 320 M HA 0.252 4.732 4.480 -0.000 0.000 0.259 320 M C -3.014 173.269 176.300 -0.028 0.000 1.001 320 M CA -1.738 53.563 55.300 0.002 0.000 1.009 320 M CB 2.556 35.105 32.600 -0.086 0.000 1.939 320 M HN 0.246 nan 8.290 nan 0.000 0.477 321 P HA 0.158 nan 4.420 nan 0.000 0.270 321 P C -1.463 175.928 177.300 0.152 0.000 1.223 321 P CA 0.046 63.228 63.100 0.137 0.000 0.785 321 P CB 0.242 32.050 31.700 0.180 0.000 0.923 322 R N 1.750 122.281 120.500 0.052 0.000 2.428 322 R HA 0.804 5.143 4.340 -0.000 0.000 0.294 322 R C -0.317 176.015 176.300 0.053 0.000 1.000 322 R CA -0.599 55.466 56.100 -0.059 0.000 0.960 322 R CB 0.515 30.756 30.300 -0.098 0.000 1.076 322 R HN 0.506 nan 8.270 nan 0.000 0.475 323 F N -1.755 118.150 119.950 -0.076 0.000 2.741 323 F HA 0.607 5.134 4.527 -0.000 0.000 0.313 323 F C -1.277 174.415 175.800 -0.180 0.000 1.153 323 F CA -1.501 56.423 58.000 -0.125 0.000 0.931 323 F CB 1.576 40.483 39.000 -0.156 0.000 1.335 323 F HN 0.598 nan 8.300 nan 0.000 0.460 324 R N 1.600 122.141 120.500 0.068 0.000 2.807 324 R HA 0.872 5.212 4.340 -0.000 0.000 0.276 324 R C -2.089 174.150 176.300 -0.101 0.000 0.979 324 R CA -0.733 55.277 56.100 -0.150 0.000 0.928 324 R CB 2.148 32.370 30.300 -0.130 0.000 1.191 324 R HN 0.907 nan 8.270 nan 0.000 0.471 325 I N 2.010 122.395 120.570 -0.309 0.000 2.722 325 I HA 0.307 4.477 4.170 -0.000 0.000 0.295 325 I C -1.181 174.873 176.117 -0.105 0.000 1.161 325 I CA -0.726 60.478 61.300 -0.160 0.000 1.032 325 I CB 2.726 40.644 38.000 -0.136 0.000 1.244 325 I HN 0.658 nan 8.210 nan 0.000 0.421 326 E N 3.701 123.961 120.200 0.100 0.000 2.281 326 E HA 0.418 4.768 4.350 -0.000 0.000 0.266 326 E C -1.778 174.964 176.600 0.237 0.000 0.893 326 E CA -0.641 55.903 56.400 0.240 0.000 0.798 326 E CB 2.563 32.424 29.700 0.267 0.000 1.245 326 E HN 0.368 nan 8.360 nan 0.000 0.410 327 D N 1.310 121.892 120.400 0.303 0.000 2.857 327 D HA 0.663 5.303 4.640 -0.000 0.000 0.227 327 D C -1.120 175.328 176.300 0.247 0.000 1.192 327 D CA -0.388 53.809 54.000 0.329 0.000 0.857 327 D CB 1.955 43.031 40.800 0.460 0.000 1.645 327 D HN 0.477 nan 8.370 nan 0.000 0.482 328 G N 0.958 109.879 108.800 0.202 0.000 2.733 328 G HA2 0.688 4.648 3.960 -0.000 0.000 0.297 328 G HA3 0.688 4.648 3.960 -0.000 0.000 0.297 328 G C -1.553 173.409 174.900 0.102 0.000 1.422 328 G CA -0.831 44.233 45.100 -0.061 0.000 0.942 328 G HN 0.365 nan 8.290 nan 0.000 0.510 329 F N -0.697 119.432 119.950 0.298 0.000 2.719 329 F HA 0.783 5.310 4.527 -0.000 0.000 0.309 329 F C -0.222 175.753 175.800 0.292 0.000 1.138 329 F CA -1.497 56.656 58.000 0.254 0.000 0.943 329 F CB 1.491 40.613 39.000 0.202 0.000 1.304 329 F HN 0.511 nan 8.300 nan 0.000 0.445 330 S N 1.015 116.958 115.700 0.406 0.000 2.545 330 S HA 0.471 4.941 4.470 -0.000 0.000 0.275 330 S C 0.634 175.391 174.600 0.261 0.000 1.299 330 S CA -0.658 57.662 58.200 0.200 0.000 1.048 330 S CB 0.571 63.803 63.200 0.053 0.000 0.938 330 S HN 0.736 nan 8.310 nan 0.000 0.496 331 L N 4.638 126.004 121.223 0.240 0.000 2.418 331 L HA 0.099 4.439 4.340 -0.000 0.000 0.218 331 L C 2.465 179.402 176.870 0.113 0.000 1.125 331 L CA 0.443 55.477 54.840 0.324 0.000 0.835 331 L CB -0.349 41.964 42.059 0.424 0.000 0.953 331 L HN 0.692 nan 8.230 nan 0.000 0.454 332 K N 1.038 121.398 120.400 -0.068 0.000 1.987 332 K HA -0.295 4.025 4.320 -0.000 0.000 0.216 332 K C 2.058 178.412 176.600 -0.410 0.000 1.051 332 K CA 2.155 58.164 56.287 -0.463 0.000 0.942 332 K CB -0.078 32.140 32.500 -0.470 0.000 0.722 332 K HN 0.270 nan 8.250 nan 0.000 0.444 333 E N -0.188 119.876 120.200 -0.227 0.000 2.033 333 E HA -0.271 4.079 4.350 -0.000 0.000 0.199 333 E C 2.183 178.669 176.600 -0.190 0.000 1.011 333 E CA 1.597 57.885 56.400 -0.186 0.000 0.815 333 E CB 0.033 29.663 29.700 -0.116 0.000 0.755 333 E HN 0.314 nan 8.360 nan 0.000 0.451 334 Q N 0.254 119.950 119.800 -0.174 0.000 2.096 334 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 334 Q C 2.488 178.337 176.000 -0.253 0.000 0.982 334 Q CA 1.147 56.793 55.803 -0.262 0.000 0.850 334 Q CB -0.395 28.116 28.738 -0.378 0.000 0.901 334 Q HN 0.431 nan 8.270 nan 0.000 0.422 335 L N 0.368 121.520 121.223 -0.118 0.000 2.056 335 L HA -0.227 4.113 4.340 -0.000 0.000 0.207 335 L C 2.593 179.411 176.870 -0.088 0.000 1.078 335 L CA 1.191 55.992 54.840 -0.065 0.000 0.749 335 L CB -0.340 41.764 42.059 0.075 0.000 0.901 335 L HN 0.276 nan 8.230 nan 0.000 0.433 336 Q N -0.236 119.464 119.800 -0.167 0.000 2.020 336 Q HA -0.245 4.095 4.340 -0.000 0.000 0.202 336 Q C 1.848 177.781 176.000 -0.112 0.000 0.982 336 Q CA 1.791 57.526 55.803 -0.114 0.000 0.838 336 Q CB -0.142 28.479 28.738 -0.194 0.000 0.899 336 Q HN 0.348 nan 8.270 nan 0.000 0.423 337 D N -0.063 120.242 120.400 -0.159 0.000 2.239 337 D HA -0.168 4.472 4.640 -0.000 0.000 0.202 337 D C 1.488 177.666 176.300 -0.205 0.000 0.993 337 D CA 1.269 55.177 54.000 -0.153 0.000 0.874 337 D CB 0.051 40.752 40.800 -0.165 0.000 0.922 337 D HN 0.269 nan 8.370 nan 0.000 0.464 338 M N -2.312 117.112 119.600 -0.295 0.000 2.476 338 M HA 0.171 4.651 4.480 -0.000 0.000 0.262 338 M C 1.411 177.622 176.300 -0.148 0.000 1.111 338 M CA 0.942 56.039 55.300 -0.337 0.000 1.127 338 M CB 0.919 33.247 32.600 -0.453 0.000 1.376 338 M HN 0.170 nan 8.290 nan 0.000 0.465 339 G N 0.299 109.050 108.800 -0.081 0.000 2.672 339 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.197 339 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.197 339 G C -0.263 174.656 174.900 0.031 0.000 0.995 339 G CA -0.704 44.382 45.100 -0.023 0.000 0.754 339 G HN 0.209 nan 8.290 nan 0.000 0.505 340 L N 3.404 124.667 121.223 0.067 0.000 2.395 340 L HA 0.518 4.857 4.340 -0.000 0.000 0.268 340 L C 1.761 178.824 176.870 0.321 0.000 1.223 340 L CA 0.417 55.370 54.840 0.189 0.000 1.093 340 L CB 0.818 43.033 42.059 0.261 0.000 1.349 340 L HN 0.380 nan 8.230 nan 0.000 0.427 341 V N -1.140 118.898 119.914 0.208 0.000 2.672 341 V HA 0.098 4.218 4.120 -0.000 0.000 0.242 341 V C 1.600 177.825 176.094 0.219 0.000 1.059 341 V CA 0.624 63.057 62.300 0.222 0.000 1.081 341 V CB -0.446 31.441 31.823 0.107 0.000 0.752 341 V HN 0.435 nan 8.190 nan 0.000 0.472 342 D N 1.176 121.654 120.400 0.129 0.000 2.097 342 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 342 D C 1.966 178.309 176.300 0.072 0.000 0.989 342 D CA 1.728 55.779 54.000 0.086 0.000 0.827 342 D CB -0.460 40.369 40.800 0.049 0.000 0.966 342 D HN 0.403 nan 8.370 nan 0.000 0.456 343 L N -0.198 121.028 121.223 0.004 0.000 2.043 343 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 343 L C 1.646 178.414 176.870 -0.170 0.000 1.075 343 L CA 1.645 56.390 54.840 -0.159 0.000 0.752 343 L CB -0.500 41.352 42.059 -0.346 0.000 0.891 343 L HN -0.000 nan 8.230 nan 0.000 0.432 344 F N -1.639 118.403 119.950 0.153 0.000 2.710 344 F HA 0.164 4.691 4.527 -0.000 0.000 0.298 344 F C 1.571 177.482 175.800 0.185 0.000 1.137 344 F CA 0.364 58.476 58.000 0.186 0.000 1.444 344 F CB -0.549 38.530 39.000 0.132 0.000 1.111 344 F HN 0.018 nan 8.300 nan 0.000 0.580 345 S N 1.491 117.327 115.700 0.227 0.000 2.465 345 S HA 0.202 4.672 4.470 -0.000 0.000 0.279 345 S C -1.675 172.898 174.600 -0.046 0.000 1.201 345 S CA -1.498 56.741 58.200 0.066 0.000 1.053 345 S CB 1.046 64.276 63.200 0.050 0.000 0.953 345 S HN -0.149 nan 8.310 nan 0.000 0.488 346 P HA -0.029 nan 4.420 nan 0.000 0.221 346 P C 1.086 178.277 177.300 -0.182 0.000 1.150 346 P CA 0.638 63.418 63.100 -0.534 0.000 0.800 346 P CB 0.201 31.362 31.700 -0.899 0.000 0.787 347 E N 0.140 120.264 120.200 -0.125 0.000 2.086 347 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 347 E C 1.595 178.181 176.600 -0.024 0.000 0.975 347 E CA 0.914 57.277 56.400 -0.062 0.000 0.813 347 E CB 0.016 29.685 29.700 -0.051 0.000 0.768 347 E HN 0.111 nan 8.360 nan 0.000 0.457 348 K N 0.469 120.863 120.400 -0.009 0.000 2.242 348 K HA 0.078 4.398 4.320 -0.000 0.000 0.200 348 K C 0.922 177.537 176.600 0.024 0.000 1.050 348 K CA 0.142 56.436 56.287 0.012 0.000 0.981 348 K CB 0.305 32.818 32.500 0.021 0.000 0.795 348 K HN -0.079 nan 8.250 nan 0.000 0.477 349 S N 2.243 117.968 115.700 0.041 0.000 2.596 349 S HA -0.045 4.425 4.470 -0.000 0.000 0.298 349 S C -0.352 174.267 174.600 0.031 0.000 1.255 349 S CA 0.184 58.413 58.200 0.048 0.000 1.083 349 S CB 0.152 63.415 63.200 0.105 0.000 0.837 349 S HN -0.016 nan 8.310 nan 0.000 0.499 350 K N 5.708 126.117 120.400 0.014 0.000 2.425 350 K HA 0.397 4.717 4.320 -0.000 0.000 0.259 350 K C -0.712 175.882 176.600 -0.010 0.000 0.978 350 K CA -0.266 56.024 56.287 0.005 0.000 0.883 350 K CB 1.197 33.702 32.500 0.009 0.000 1.110 350 K HN 0.668 nan 8.250 nan 0.000 0.436 351 L N 4.472 125.678 121.223 -0.028 0.000 2.725 351 L HA 0.219 4.559 4.340 -0.000 0.000 0.270 351 L C -1.597 175.224 176.870 -0.083 0.000 1.422 351 L CA -1.364 53.439 54.840 -0.061 0.000 0.770 351 L CB 1.322 43.329 42.059 -0.086 0.000 1.081 351 L HN 0.182 nan 8.230 nan 0.000 0.527 352 P HA -0.125 nan 4.420 nan 0.000 0.221 352 P C 1.510 178.761 177.300 -0.082 0.000 1.145 352 P CA 1.074 64.140 63.100 -0.057 0.000 0.795 352 P CB 0.250 31.933 31.700 -0.027 0.000 0.775 353 G N -1.073 107.668 108.800 -0.099 0.000 2.848 353 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.208 353 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.208 353 G C 1.333 176.063 174.900 -0.283 0.000 1.152 353 G CA 0.030 45.063 45.100 -0.111 0.000 0.789 353 G HN 0.249 nan 8.290 nan 0.000 0.531 354 I N -0.125 120.191 120.570 -0.423 0.000 2.594 354 I HA 0.072 4.242 4.170 -0.000 0.000 0.237 354 I C 0.776 176.782 176.117 -0.186 0.000 1.071 354 I CA 0.199 61.123 61.300 -0.628 0.000 1.427 354 I CB -0.333 37.345 38.000 -0.537 0.000 1.218 354 I HN -0.212 nan 8.210 nan 0.000 0.444 355 V N 2.565 122.342 119.914 -0.228 0.000 2.583 355 V HA 0.312 4.432 4.120 -0.000 0.000 0.287 355 V C 0.587 176.578 176.094 -0.172 0.000 1.051 355 V CA -0.778 61.339 62.300 -0.306 0.000 1.010 355 V CB 1.029 32.650 31.823 -0.336 0.000 0.988 355 V HN 0.367 nan 8.190 nan 0.000 0.478 356 A N 4.316 127.046 122.820 -0.149 0.000 2.555 356 A HA 0.246 4.566 4.320 -0.000 0.000 0.233 356 A C 1.091 178.631 177.584 -0.073 0.000 1.060 356 A CA 0.160 52.152 52.037 -0.075 0.000 0.759 356 A CB -0.188 18.780 19.000 -0.053 0.000 0.995 356 A HN 1.011 nan 8.150 nan 0.000 0.506 357 E N -0.806 119.367 120.200 -0.045 0.000 2.883 357 E HA -0.217 4.133 4.350 -0.000 0.000 0.271 357 E C 0.761 177.334 176.600 -0.044 0.000 1.049 357 E CA 2.058 58.435 56.400 -0.038 0.000 0.817 357 E CB -1.931 27.745 29.700 -0.039 0.000 1.407 357 E HN 2.511 nan 8.360 nan 0.000 0.434 358 G N 0.446 109.215 108.800 -0.053 0.000 2.915 358 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.337 358 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.337 358 G C -0.242 174.618 174.900 -0.068 0.000 1.477 358 G CA 0.500 45.566 45.100 -0.056 0.000 0.916 358 G HN 0.459 nan 8.290 nan 0.000 0.550 359 R N -0.007 120.455 120.500 -0.064 0.000 2.605 359 R HA 0.098 4.438 4.340 -0.000 0.000 0.255 359 R C -0.879 175.393 176.300 -0.047 0.000 0.889 359 R CA -0.076 55.989 56.100 -0.060 0.000 0.820 359 R CB -0.405 29.843 30.300 -0.086 0.000 1.456 359 R HN 0.431 nan 8.270 nan 0.000 0.325 360 D N 1.472 121.856 120.400 -0.027 0.000 2.395 360 D HA 0.021 4.661 4.640 -0.000 0.000 0.250 360 D C 0.377 176.683 176.300 0.010 0.000 1.203 360 D CA 0.333 54.326 54.000 -0.012 0.000 0.872 360 D CB 0.475 41.270 40.800 -0.007 0.000 0.941 360 D HN 0.416 nan 8.370 nan 0.000 0.504 361 D N -0.523 119.885 120.400 0.013 0.000 2.289 361 D HA 0.007 4.646 4.640 -0.000 0.000 0.207 361 D C 0.838 177.211 176.300 0.122 0.000 0.966 361 D CA 0.123 54.154 54.000 0.051 0.000 0.868 361 D CB 0.478 41.298 40.800 0.034 0.000 0.943 361 D HN 0.269 nan 8.370 nan 0.000 0.514 362 L N 1.517 122.775 121.223 0.058 0.000 2.525 362 L HA 0.043 4.383 4.340 -0.000 0.000 0.278 362 L C -0.316 176.626 176.870 0.121 0.000 1.218 362 L CA 0.249 55.112 54.840 0.038 0.000 0.878 362 L CB -0.206 41.821 42.059 -0.053 0.000 1.127 362 L HN 0.099 nan 8.230 nan 0.000 0.492 363 Y N 0.196 120.468 120.300 -0.047 0.000 2.521 363 Y HA 0.475 5.025 4.550 0.000 0.000 0.332 363 Y C -0.898 174.972 175.900 -0.050 0.000 1.121 363 Y CA -1.429 56.643 58.100 -0.046 0.000 1.037 363 Y CB 0.733 39.188 38.460 -0.009 0.000 1.330 363 Y HN 0.092 nan 8.280 nan 0.000 0.452 364 V N 4.347 124.173 119.914 -0.146 0.000 2.425 364 V HA 0.004 4.124 4.120 -0.000 0.000 0.276 364 V C 0.770 176.842 176.094 -0.035 0.000 1.017 364 V CA 0.938 63.116 62.300 -0.204 0.000 1.062 364 V CB 0.451 32.088 31.823 -0.310 0.000 0.997 364 V HN 1.065 nan 8.190 nan 0.000 0.476 365 S N 2.980 118.558 115.700 -0.204 0.000 2.368 365 S HA -0.041 4.429 4.470 -0.000 0.000 0.224 365 S C 0.574 175.254 174.600 0.133 0.000 1.029 365 S CA 1.016 59.201 58.200 -0.026 0.000 0.988 365 S CB -0.050 63.076 63.200 -0.124 0.000 0.838 365 S HN 0.923 nan 8.310 nan 0.000 0.462 366 D N -1.701 118.743 120.400 0.073 0.000 2.683 366 D HA 0.580 5.220 4.640 -0.000 0.000 0.246 366 D C -1.948 174.275 176.300 -0.129 0.000 1.238 366 D CA -0.264 53.710 54.000 -0.042 0.000 0.759 366 D CB 1.617 42.281 40.800 -0.227 0.000 1.349 366 D HN 0.138 nan 8.370 nan 0.000 0.426 367 A N 1.826 124.513 122.820 -0.223 0.000 2.385 367 A HA 0.674 4.994 4.320 -0.000 0.000 0.290 367 A C -1.389 176.062 177.584 -0.222 0.000 1.094 367 A CA -0.546 51.465 52.037 -0.043 0.000 0.729 367 A CB 0.237 19.524 19.000 0.479 0.000 1.194 367 A HN 0.261 nan 8.150 nan 0.000 0.442 368 F N 1.492 121.561 119.950 0.199 0.000 2.440 368 F HA 0.625 5.151 4.527 -0.000 0.000 0.328 368 F C 0.725 176.617 175.800 0.152 0.000 1.070 368 F CA -0.167 57.923 58.000 0.150 0.000 1.011 368 F CB 1.412 40.451 39.000 0.064 0.000 1.226 368 F HN 0.633 nan 8.300 nan 0.000 0.491 369 H N 1.703 120.825 119.070 0.086 0.000 2.947 369 H HA 0.384 4.940 4.556 -0.000 0.000 0.354 369 H C -1.679 173.429 175.328 -0.366 0.000 1.085 369 H CA -0.763 55.183 56.048 -0.169 0.000 1.253 369 H CB 2.054 31.624 29.762 -0.320 0.000 1.757 369 H HN 0.690 nan 8.280 nan 0.000 0.523 370 K N 3.267 123.347 120.400 -0.534 0.000 2.507 370 K HA 0.689 5.009 4.320 -0.000 0.000 0.251 370 K C -1.696 174.792 176.600 -0.185 0.000 0.943 370 K CA -0.537 55.597 56.287 -0.254 0.000 0.794 370 K CB 1.919 34.362 32.500 -0.096 0.000 1.188 370 K HN 0.619 nan 8.250 nan 0.000 0.428 371 A N 3.017 125.884 122.820 0.078 0.000 2.430 371 A HA 0.860 5.180 4.320 -0.000 0.000 0.300 371 A C -1.847 176.064 177.584 0.544 0.000 1.124 371 A CA -0.640 51.590 52.037 0.322 0.000 0.766 371 A CB 1.019 20.230 19.000 0.352 0.000 1.328 371 A HN 0.652 nan 8.150 nan 0.000 0.424 372 F N 0.102 120.338 119.950 0.477 0.000 2.608 372 F HA 0.715 5.242 4.527 -0.000 0.000 0.309 372 F C -1.906 173.927 175.800 0.056 0.000 1.103 372 F CA -0.810 57.352 58.000 0.270 0.000 0.954 372 F CB 1.821 40.906 39.000 0.141 0.000 1.267 372 F HN 0.642 nan 8.300 nan 0.000 0.444 373 L N 4.315 124.904 121.223 -1.056 0.000 2.445 373 L HA 0.593 4.933 4.340 -0.000 0.000 0.262 373 L C -1.725 174.502 176.870 -1.072 0.000 0.974 373 L CA -0.182 53.999 54.840 -1.099 0.000 0.822 373 L CB 2.214 43.430 42.059 -1.405 0.000 1.339 373 L HN 0.730 nan 8.230 nan 0.000 0.409 374 E N 3.576 123.349 120.200 -0.711 0.000 2.343 374 E HA 0.573 4.923 4.350 -0.000 0.000 0.260 374 E C -2.008 174.330 176.600 -0.436 0.000 0.908 374 E CA -0.553 55.551 56.400 -0.493 0.000 0.814 374 E CB 1.604 31.173 29.700 -0.219 0.000 1.302 374 E HN 0.447 nan 8.360 nan 0.000 0.408 375 V N 5.210 124.738 119.914 -0.643 0.000 2.435 375 V HA 0.556 4.676 4.120 -0.000 0.000 0.290 375 V C -0.072 175.819 176.094 -0.339 0.000 1.030 375 V CA -0.346 61.608 62.300 -0.576 0.000 0.881 375 V CB 1.020 32.194 31.823 -1.082 0.000 0.983 375 V HN 0.881 nan 8.190 nan 0.000 0.445 376 N N 2.246 120.889 118.700 -0.096 0.000 3.526 376 N HA 0.401 5.141 4.740 -0.000 0.000 0.328 376 N C 0.017 175.649 175.510 0.203 0.000 1.601 376 N CA -0.890 52.156 53.050 -0.007 0.000 0.834 376 N CB 1.335 39.809 38.487 -0.021 0.000 1.983 376 N HN 0.251 nan 8.380 nan 0.000 0.579 377 E N -0.259 120.043 120.200 0.170 0.000 2.299 377 E HA 0.158 4.508 4.350 -0.000 0.000 0.193 377 E C -0.548 176.264 176.600 0.354 0.000 0.998 377 E CA 0.901 57.488 56.400 0.311 0.000 0.851 377 E CB 0.151 29.973 29.700 0.203 0.000 0.795 377 E HN 0.467 nan 8.360 nan 0.000 0.492 385 S N -2.541 113.191 115.700 0.053 0.000 2.472 385 S HA 0.591 5.061 4.470 -0.000 0.000 0.285 385 S C -0.110 174.527 174.600 0.061 0.000 0.767 385 S CA 0.787 59.028 58.200 0.068 0.000 1.341 385 S CB -0.888 62.349 63.200 0.062 0.000 1.657 385 S HN 3.077 nan 8.310 nan 0.000 0.430 386 T N -1.484 113.111 114.554 0.068 0.000 2.622 386 T HA 0.929 5.279 4.350 -0.000 0.000 0.225 386 T C -0.243 174.491 174.700 0.057 0.000 1.092 386 T CA 0.254 62.388 62.100 0.056 0.000 1.242 386 T CB 0.126 69.027 68.868 0.054 0.000 1.927 386 T HN 2.740 nan 8.240 nan 0.000 0.428 387 A N -0.020 122.832 122.820 0.053 0.000 2.580 387 A HA 0.625 4.945 4.320 -0.000 0.000 0.301 387 A C -1.362 176.246 177.584 0.041 0.000 1.054 387 A CA -0.585 51.482 52.037 0.050 0.000 0.751 387 A CB 1.176 20.200 19.000 0.040 0.000 1.275 387 A HN 1.034 nan 8.150 nan 0.000 0.403 388 V N 1.595 121.533 119.914 0.041 0.000 2.567 388 V HA 0.614 4.734 4.120 -0.000 0.000 0.289 388 V C -0.181 175.924 176.094 0.018 0.000 1.049 388 V CA -0.363 61.953 62.300 0.025 0.000 0.969 388 V CB 1.544 33.377 31.823 0.017 0.000 0.995 388 V HN 0.789 nan 8.190 nan 0.000 0.471 389 V N 6.191 126.111 119.914 0.010 0.000 2.525 389 V HA 0.513 4.633 4.120 -0.000 0.000 0.299 389 V C -0.503 175.590 176.094 -0.002 0.000 1.034 389 V CA -0.272 62.031 62.300 0.006 0.000 0.863 389 V CB 1.839 33.666 31.823 0.007 0.000 0.999 389 V HN 0.702 nan 8.190 nan 0.000 0.423 390 I N 4.606 125.174 120.570 -0.004 0.000 2.563 390 I HA 0.586 4.756 4.170 -0.000 0.000 0.276 390 I C 0.368 176.479 176.117 -0.009 0.000 1.074 390 I CA -0.406 60.887 61.300 -0.012 0.000 1.124 390 I CB 1.590 39.580 38.000 -0.018 0.000 1.225 390 I HN 0.654 nan 8.210 nan 0.000 0.482 391 A N 3.745 126.559 122.820 -0.009 0.000 2.331 391 A HA 0.677 4.997 4.320 -0.000 0.000 0.283 391 A C 1.133 178.710 177.584 -0.011 0.000 1.142 391 A CA 0.445 52.477 52.037 -0.008 0.000 0.812 391 A CB 0.596 19.592 19.000 -0.006 0.000 1.074 391 A HN 1.151 nan 8.150 nan 0.000 0.497 392 G N 0.913 109.708 108.800 -0.009 0.000 2.143 392 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.249 392 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.249 392 G C 0.356 175.248 174.900 -0.014 0.000 0.981 392 G CA 0.555 45.648 45.100 -0.011 0.000 0.665 392 G HN 1.065 nan 8.290 nan 0.000 0.528 393 R N 0.071 120.562 120.500 -0.014 0.000 2.297 393 R HA 0.602 4.942 4.340 -0.000 0.000 0.308 393 R C -0.464 175.829 176.300 -0.012 0.000 1.029 393 R CA 0.302 56.392 56.100 -0.018 0.000 0.929 393 R CB 0.959 31.246 30.300 -0.021 0.000 1.046 393 R HN 0.239 nan 8.270 nan 0.000 0.461 394 S N 6.117 121.808 115.700 -0.014 0.000 2.381 394 S HA 0.290 4.760 4.470 -0.000 0.000 0.193 394 S C -0.495 174.098 174.600 -0.012 0.000 1.287 394 S CA -0.760 57.435 58.200 -0.009 0.000 1.199 394 S CB 0.194 63.389 63.200 -0.007 0.000 1.214 394 S HN 0.551 nan 8.310 nan 0.000 0.444 395 L N 2.257 123.474 121.223 -0.011 0.000 2.475 395 L HA 0.426 4.766 4.340 -0.000 0.000 0.253 395 L C 1.022 177.887 176.870 -0.009 0.000 1.198 395 L CA -0.921 53.910 54.840 -0.015 0.000 0.814 395 L CB 0.213 42.261 42.059 -0.017 0.000 1.134 395 L HN 0.488 nan 8.230 nan 0.000 0.478 396 N N 1.657 120.349 118.700 -0.013 0.000 2.454 396 N HA 0.020 4.760 4.740 -0.000 0.000 0.260 396 N C -1.583 173.926 175.510 -0.001 0.000 1.218 396 N CA -1.189 51.856 53.050 -0.008 0.000 0.904 396 N CB 0.938 39.418 38.487 -0.012 0.000 1.065 396 N HN 0.289 nan 8.380 nan 0.000 0.462 397 P HA -0.088 nan 4.420 nan 0.000 0.215 397 P C 0.175 177.481 177.300 0.009 0.000 1.153 397 P CA 1.297 64.402 63.100 0.008 0.000 0.853 397 P CB 0.334 32.038 31.700 0.006 0.000 0.788 398 N N -0.130 118.573 118.700 0.005 0.000 2.449 398 N HA -0.012 4.728 4.740 -0.000 0.000 0.191 398 N C 0.624 176.134 175.510 0.000 0.000 1.161 398 N CA 0.033 53.085 53.050 0.004 0.000 0.863 398 N CB -0.652 37.838 38.487 0.004 0.000 0.980 398 N HN 0.368 nan 8.380 nan 0.000 0.458 399 R N 0.190 120.688 120.500 -0.005 0.000 2.587 399 R HA 0.007 4.347 4.340 -0.000 0.000 0.268 399 R C 0.189 176.472 176.300 -0.027 0.000 0.978 399 R CA -0.137 55.950 56.100 -0.021 0.000 1.097 399 R CB 0.276 30.561 30.300 -0.025 0.000 0.917 399 R HN -0.132 nan 8.270 nan 0.000 0.414 400 V N 3.050 122.927 119.914 -0.061 0.000 2.572 400 V HA 0.110 4.230 4.120 -0.000 0.000 0.291 400 V C 0.321 176.351 176.094 -0.107 0.000 1.039 400 V CA 0.548 62.798 62.300 -0.083 0.000 1.055 400 V CB 1.272 33.016 31.823 -0.131 0.000 0.969 400 V HN 0.990 nan 8.190 nan 0.000 0.482 401 T N 5.566 120.099 114.554 -0.034 0.000 2.929 401 T HA 0.562 4.912 4.350 -0.000 0.000 0.284 401 T C -0.868 173.877 174.700 0.074 0.000 1.014 401 T CA -0.579 61.534 62.100 0.023 0.000 1.051 401 T CB 1.159 70.062 68.868 0.060 0.000 1.028 401 T HN 0.763 nan 8.240 nan 0.000 0.485 402 F N 3.132 123.056 119.950 -0.043 0.000 2.676 402 F HA 0.506 5.033 4.527 -0.000 0.000 0.371 402 F C -0.328 175.486 175.800 0.024 0.000 1.141 402 F CA -0.838 57.150 58.000 -0.020 0.000 1.133 402 F CB 0.843 39.813 39.000 -0.051 0.000 1.376 402 F HN 0.580 nan 8.300 nan 0.000 0.491 403 K N 4.321 124.523 120.400 -0.330 0.000 2.264 403 K HA 0.627 4.947 4.320 -0.000 0.000 0.277 403 K C 0.054 176.395 176.600 -0.431 0.000 1.067 403 K CA -0.338 55.772 56.287 -0.296 0.000 0.900 403 K CB 1.225 33.528 32.500 -0.329 0.000 1.124 403 K HN 0.650 nan 8.250 nan 0.000 0.469 404 A N 4.641 127.251 122.820 -0.349 0.000 3.197 404 A HA 0.045 4.365 4.320 -0.000 0.000 0.263 404 A C 0.064 177.758 177.584 0.183 0.000 1.524 404 A CA -0.529 51.347 52.037 -0.268 0.000 1.176 404 A CB -0.624 18.094 19.000 -0.470 0.000 1.096 404 A HN 0.813 nan 8.150 nan 0.000 0.655 405 N N 1.115 119.887 118.700 0.120 0.000 2.455 405 N HA 0.097 4.837 4.740 -0.000 0.000 0.258 405 N C -0.102 175.260 175.510 -0.246 0.000 1.158 405 N CA -0.294 52.885 53.050 0.214 0.000 0.893 405 N CB -0.300 38.278 38.487 0.151 0.000 1.173 405 N HN 0.727 nan 8.380 nan 0.000 0.503 406 R N -2.774 117.569 120.500 -0.262 0.000 2.687 406 R HA 0.469 4.809 4.340 -0.000 0.000 0.265 406 R C -3.425 172.967 176.300 0.154 0.000 1.048 406 R CA -1.409 54.311 56.100 -0.632 0.000 0.884 406 R CB 0.030 30.181 30.300 -0.248 0.000 1.258 406 R HN -0.188 nan 8.270 nan 0.000 0.469 407 P HA -0.016 nan 4.420 nan 0.000 0.264 407 P C -1.094 176.406 177.300 0.333 0.000 1.173 407 P CA 0.415 63.735 63.100 0.366 0.000 0.761 407 P CB 0.048 31.854 31.700 0.177 0.000 0.794 408 F N 0.055 120.101 119.950 0.161 0.000 2.686 408 F HA 0.620 5.147 4.527 0.000 0.000 0.311 408 F C -1.717 174.155 175.800 0.121 0.000 1.128 408 F CA -1.487 56.600 58.000 0.144 0.000 0.946 408 F CB 0.626 39.730 39.000 0.173 0.000 1.336 408 F HN -0.016 nan 8.300 nan 0.000 0.457 409 L N 2.171 123.619 121.223 0.375 0.000 2.416 409 L HA 0.861 5.201 4.340 -0.000 0.000 0.262 409 L C -0.601 176.482 176.870 0.356 0.000 1.093 409 L CA -1.471 53.492 54.840 0.205 0.000 0.801 409 L CB 1.664 43.842 42.059 0.199 0.000 1.191 409 L HN 0.718 nan 8.230 nan 0.000 0.459 410 V N 1.254 121.226 119.914 0.097 0.000 2.777 410 V HA 0.559 4.679 4.120 -0.000 0.000 0.306 410 V C -1.720 174.392 176.094 0.030 0.000 1.112 410 V CA -0.272 62.185 62.300 0.260 0.000 0.917 410 V CB 1.884 33.918 31.823 0.352 0.000 1.018 410 V HN 0.502 nan 8.190 nan 0.000 0.426 411 F N 6.100 126.219 119.950 0.282 0.000 2.547 411 F HA 0.634 5.161 4.527 -0.000 0.000 0.316 411 F C 0.010 175.977 175.800 0.277 0.000 1.121 411 F CA -0.579 57.571 58.000 0.249 0.000 0.911 411 F CB 2.217 41.316 39.000 0.165 0.000 1.179 411 F HN 0.311 nan 8.300 nan 0.000 0.443 412 I N 4.912 125.765 120.570 0.471 0.000 2.388 412 I HA 0.376 4.546 4.170 -0.000 0.000 0.281 412 I C -0.319 175.958 176.117 0.268 0.000 1.046 412 I CA -0.532 60.988 61.300 0.366 0.000 1.187 412 I CB 0.605 38.786 38.000 0.303 0.000 1.351 412 I HN 0.603 nan 8.210 nan 0.000 0.472 413 R N 4.320 124.959 120.500 0.232 0.000 2.720 413 R HA 0.535 4.875 4.340 -0.000 0.000 0.272 413 R C -0.448 175.913 176.300 0.103 0.000 0.991 413 R CA -0.838 55.351 56.100 0.148 0.000 1.010 413 R CB 1.833 32.210 30.300 0.130 0.000 1.141 413 R HN 0.250 nan 8.270 nan 0.000 0.494 414 E N 2.702 122.937 120.200 0.059 0.000 2.046 414 E HA 0.088 4.438 4.350 -0.000 0.000 0.279 414 E C 0.728 177.366 176.600 0.063 0.000 0.989 414 E CA -0.362 56.067 56.400 0.048 0.000 0.798 414 E CB 1.590 31.288 29.700 -0.002 0.000 1.086 414 E HN 0.610 nan 8.360 nan 0.000 0.399 415 V N 7.021 126.987 119.914 0.086 0.000 2.214 415 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 415 V C -0.864 175.285 176.094 0.092 0.000 1.047 415 V CA 1.842 64.197 62.300 0.091 0.000 0.998 415 V CB -1.525 30.354 31.823 0.095 0.000 0.633 415 V HN 0.565 nan 8.190 nan 0.000 0.446 416 P HA -0.168 nan 4.420 nan 0.000 0.215 416 P C 1.899 179.258 177.300 0.098 0.000 1.163 416 P CA 1.732 64.876 63.100 0.074 0.000 0.894 416 P CB -0.155 31.576 31.700 0.052 0.000 0.791 417 L N -2.470 118.796 121.223 0.072 0.000 2.313 417 L HA 0.036 4.376 4.340 -0.000 0.000 0.214 417 L C 0.610 177.532 176.870 0.085 0.000 1.119 417 L CA 0.437 55.318 54.840 0.069 0.000 0.809 417 L CB -1.082 40.976 42.059 -0.002 0.000 0.933 417 L HN 0.063 nan 8.230 nan 0.000 0.449 418 N N 0.805 119.553 118.700 0.080 0.000 2.699 418 N HA -0.157 4.583 4.740 -0.000 0.000 0.257 418 N C -0.794 174.699 175.510 -0.029 0.000 1.077 418 N CA 0.740 53.824 53.050 0.055 0.000 0.702 418 N CB -1.059 37.503 38.487 0.125 0.000 0.886 418 N HN 0.152 nan 8.380 nan 0.000 0.549 419 T N 2.236 116.783 114.554 -0.012 0.000 2.879 419 T HA 0.451 4.801 4.350 -0.000 0.000 0.290 419 T C 0.701 175.412 174.700 0.019 0.000 0.993 419 T CA -0.566 61.519 62.100 -0.025 0.000 0.975 419 T CB 0.865 69.705 68.868 -0.046 0.000 0.981 419 T HN 0.213 nan 8.240 nan 0.000 0.439 420 I N 5.079 125.678 120.570 0.050 0.000 2.453 420 I HA 0.079 4.249 4.170 -0.000 0.000 0.300 420 I C 1.600 177.753 176.117 0.059 0.000 1.159 420 I CA 0.110 61.485 61.300 0.125 0.000 1.379 420 I CB -0.021 38.099 38.000 0.199 0.000 1.460 420 I HN 0.709 nan 8.210 nan 0.000 0.601 421 I N 5.112 125.694 120.570 0.021 0.000 2.315 421 I HA -0.126 4.044 4.170 -0.000 0.000 0.248 421 I C 0.411 176.231 176.117 -0.495 0.000 1.117 421 I CA 1.478 62.664 61.300 -0.191 0.000 1.404 421 I CB -0.096 37.822 38.000 -0.137 0.000 1.071 421 I HN 0.343 nan 8.210 nan 0.000 0.419 422 F N -0.409 119.593 119.950 0.086 0.000 2.662 422 F HA 0.587 5.114 4.527 -0.000 0.000 0.312 422 F C -0.267 175.551 175.800 0.029 0.000 1.113 422 F CA -0.990 57.011 58.000 0.002 0.000 0.951 422 F CB 1.770 40.849 39.000 0.133 0.000 1.344 422 F HN -0.230 nan 8.300 nan 0.000 0.462 423 M N 0.643 120.301 119.600 0.097 0.000 2.562 423 M HA 0.906 5.386 4.480 -0.000 0.000 0.281 423 M C -1.105 175.190 176.300 -0.009 0.000 1.195 423 M CA -0.449 54.747 55.300 -0.174 0.000 0.888 423 M CB 2.370 34.686 32.600 -0.473 0.000 1.731 423 M HN 0.833 nan 8.290 nan 0.000 0.493 424 G N 0.961 109.709 108.800 -0.086 0.000 2.427 424 G HA2 0.614 4.574 3.960 -0.000 0.000 0.306 424 G HA3 0.614 4.574 3.960 -0.000 0.000 0.306 424 G C -2.417 172.511 174.900 0.047 0.000 1.280 424 G CA -0.961 44.258 45.100 0.198 0.000 0.837 424 G HN 0.930 nan 8.290 nan 0.000 0.482 425 R N -0.270 120.267 120.500 0.062 0.000 2.574 425 R HA 0.565 4.905 4.340 -0.000 0.000 0.288 425 R C -1.659 174.464 176.300 -0.295 0.000 1.004 425 R CA -0.506 55.548 56.100 -0.075 0.000 0.895 425 R CB 2.176 32.511 30.300 0.059 0.000 1.191 425 R HN 0.399 nan 8.270 nan 0.000 0.444 426 V N 4.766 124.290 119.914 -0.650 0.000 2.320 426 V HA 0.307 4.427 4.120 -0.000 0.000 0.265 426 V C 0.830 176.602 176.094 -0.537 0.000 1.048 426 V CA 0.229 61.979 62.300 -0.917 0.000 0.865 426 V CB 0.711 31.488 31.823 -1.743 0.000 1.043 426 V HN 0.955 nan 8.190 nan 0.000 0.474 427 A N 4.291 126.928 122.820 -0.306 0.000 2.108 427 A HA 0.269 4.589 4.320 -0.000 0.000 0.206 427 A C 0.970 178.545 177.584 -0.015 0.000 1.212 427 A CA 0.316 52.323 52.037 -0.050 0.000 0.843 427 A CB 0.168 19.154 19.000 -0.024 0.000 0.902 427 A HN 0.624 nan 8.150 nan 0.000 0.477 428 N N -0.430 118.119 118.700 -0.252 0.000 2.732 428 N HA 0.237 4.977 4.740 -0.000 0.000 0.247 428 N C -2.857 172.425 175.510 -0.380 0.000 1.305 428 N CA -1.255 51.641 53.050 -0.257 0.000 0.762 428 N CB 1.639 40.081 38.487 -0.075 0.000 1.361 428 N HN -0.059 nan 8.380 nan 0.000 0.545 429 P HA 0.191 nan 4.420 nan 0.000 0.245 429 P C 0.246 177.418 177.300 -0.214 0.000 1.203 429 P CA 0.022 62.872 63.100 -0.417 0.000 0.792 429 P CB 0.027 31.413 31.700 -0.522 0.000 0.997 430 c N 1.409 119.881 118.600 -0.214 0.000 2.568 430 c HA 0.096 4.666 4.570 -0.000 0.000 0.401 430 c C 1.851 175.914 174.090 -0.045 0.000 1.338 430 c CA -0.669 55.609 56.329 -0.085 0.000 1.721 430 c CB -0.692 41.792 42.510 -0.043 0.000 2.624 430 c HN 0.229 nan 8.230 nan 0.000 0.614 431 V N 0.000 119.903 119.914 -0.019 0.000 2.409 431 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 431 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 431 V CB 0.000 31.824 31.823 0.002 0.000 1.184 431 V HN 0.000 nan 8.190 nan 0.000 0.556