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 1h6d_1_A DATA FIRST_RESID 51 DATA SEQUENCE QAATLPAGAS QVPTTPAGRP MPYAIRPMPE DRRFGYAIVG LGKYALNQIL DATA SEQUENCE PGFAGCQHSR IEALVSGNAE KAKIVAAEYG VDPRKIYDYS NFDKIAKDPK DATA SEQUENCE IDAVYIILPN SLHAEFAIRA FKAGKHVMCE KPMATSVADC QRMIDAAKAA DATA SEQUENCE NKKLMIGYRC HYDPMNRAAV KLIRENQLGK LGMVTTDNSD VMDQNDPAQQ DATA SEQUENCE WRLRRELAGG GSLMDIGIYG LNGTRYLLGE EPIEVRAYTY SDPNDERFVE DATA SEQUENCE VEDRIIWQMR FRSGALSHGA SSYSTTTTSR FSVQGDKAVL LMDPATGYYQ DATA SEQUENCE NLISVQTPGH ANQSMMPQFI MPANNQFSAQ LDHLAEAVIN NKPVRSPGEE DATA SEQUENCE GMQDVRLIQA IYEAARTGRP VNTDWGYVRQ GGY 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 51 Q HA 0.000 nan 4.340 nan 0.000 0.214 51 Q C 0.000 176.000 176.000 0.000 0.000 1.003 51 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 51 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 52 A N -0.447 122.373 122.820 0.000 0.000 2.408 52 A HA 0.950 5.271 4.320 0.001 0.000 0.295 52 A C 0.143 177.727 177.584 -0.001 0.000 1.040 52 A CA 0.076 52.113 52.037 -0.000 0.000 0.707 52 A CB 0.944 19.944 19.000 -0.001 0.000 1.235 52 A HN 2.374 nan 8.150 nan 0.000 0.418 53 A N 1.844 124.663 122.820 -0.001 0.000 2.555 53 A HA 0.554 4.874 4.320 0.001 0.000 0.233 53 A C 0.814 178.397 177.584 -0.002 0.000 1.060 53 A CA 1.044 53.080 52.037 -0.001 0.000 0.759 53 A CB -0.269 18.730 19.000 -0.002 0.000 0.995 53 A HN 2.067 nan 8.150 nan 0.000 0.506 54 T N -0.129 114.424 114.554 -0.002 0.000 2.906 54 T HA 0.622 4.972 4.350 0.001 0.000 0.295 54 T C -0.268 174.429 174.700 -0.004 0.000 1.075 54 T CA -0.871 61.228 62.100 -0.003 0.000 1.005 54 T CB 0.674 69.540 68.868 -0.002 0.000 1.136 54 T HN 0.500 nan 8.240 nan 0.000 0.498 55 L N 2.818 124.038 121.223 -0.005 0.000 2.456 55 L HA 0.353 4.693 4.340 0.001 0.000 0.272 55 L C -1.351 175.515 176.870 -0.006 0.000 1.189 55 L CA -1.689 53.147 54.840 -0.007 0.000 0.846 55 L CB 0.191 42.245 42.059 -0.009 0.000 1.111 55 L HN 0.613 nan 8.230 nan 0.000 0.475 56 P HA 0.039 nan 4.420 nan 0.000 0.272 56 P C 0.160 177.456 177.300 -0.006 0.000 1.230 56 P CA -0.325 62.772 63.100 -0.006 0.000 0.788 56 P CB 0.880 32.577 31.700 -0.007 0.000 0.949 57 A N 2.467 125.284 122.820 -0.004 0.000 1.892 57 A HA -0.156 4.164 4.320 0.001 0.000 0.218 57 A C 2.364 179.944 177.584 -0.007 0.000 1.188 57 A CA 2.392 54.427 52.037 -0.004 0.000 0.631 57 A CB -1.876 17.124 19.000 -0.000 0.000 0.822 57 A HN 0.685 nan 8.150 nan 0.000 0.447 58 G N -0.628 108.167 108.800 -0.009 0.000 2.491 58 G HA2 -0.077 3.884 3.960 0.001 0.000 0.218 58 G HA3 -0.077 3.884 3.960 0.001 0.000 0.218 58 G C 1.779 176.667 174.900 -0.019 0.000 1.180 58 G CA 1.809 46.900 45.100 -0.014 0.000 0.774 58 G HN 0.911 nan 8.290 nan 0.000 0.562 59 A N 1.047 123.854 122.820 -0.021 0.000 1.898 59 A HA 0.016 4.336 4.320 0.001 0.000 0.216 59 A C 2.738 180.312 177.584 -0.016 0.000 1.181 59 A CA 2.509 54.533 52.037 -0.022 0.000 0.620 59 A CB -0.726 18.260 19.000 -0.022 0.000 0.819 59 A HN 0.811 nan 8.150 nan 0.000 0.442 60 S N -0.544 115.148 115.700 -0.012 0.000 2.447 60 S HA -0.168 4.302 4.470 0.001 0.000 0.233 60 S C 1.600 176.195 174.600 -0.008 0.000 1.006 60 S CA 1.280 59.474 58.200 -0.009 0.000 0.957 60 S CB -0.403 62.793 63.200 -0.007 0.000 0.773 60 S HN 0.677 nan 8.310 nan 0.000 0.507 61 Q N 0.765 120.560 119.800 -0.009 0.000 2.403 61 Q HA 0.258 4.598 4.340 0.001 0.000 0.203 61 Q C -0.494 175.501 176.000 -0.009 0.000 0.932 61 Q CA -0.129 55.670 55.803 -0.007 0.000 0.945 61 Q CB 0.355 29.089 28.738 -0.005 0.000 1.045 61 Q HN 0.399 nan 8.270 nan 0.000 0.511 62 V N 3.310 123.217 119.914 -0.012 0.000 2.508 62 V HA 0.105 4.225 4.120 0.001 0.000 0.281 62 V C -1.869 174.219 176.094 -0.010 0.000 1.041 62 V CA -1.282 61.010 62.300 -0.013 0.000 1.016 62 V CB 0.237 32.049 31.823 -0.018 0.000 0.984 62 V HN 0.137 nan 8.190 nan 0.000 0.478 63 P HA 0.152 nan 4.420 nan 0.000 0.269 63 P C 0.877 178.173 177.300 -0.008 0.000 1.215 63 P CA -0.136 62.960 63.100 -0.007 0.000 0.780 63 P CB 0.447 32.144 31.700 -0.005 0.000 0.898 64 T N -3.715 110.836 114.554 -0.006 0.000 3.060 64 T HA 0.099 4.449 4.350 0.001 0.000 0.249 64 T C 0.664 175.361 174.700 -0.006 0.000 1.079 64 T CA 0.143 62.239 62.100 -0.007 0.000 1.013 64 T CB -0.642 68.223 68.868 -0.006 0.000 0.975 64 T HN 0.530 nan 8.240 nan 0.000 0.518 65 T N -0.091 114.460 114.554 -0.005 0.000 2.950 65 T HA 0.628 4.979 4.350 0.001 0.000 0.288 65 T C -3.089 171.609 174.700 -0.004 0.000 1.035 65 T CA -2.135 59.962 62.100 -0.004 0.000 1.028 65 T CB 0.735 69.601 68.868 -0.003 0.000 1.109 65 T HN -0.165 nan 8.240 nan 0.000 0.514 66 P HA 0.444 nan 4.420 nan 0.000 0.258 66 P C -1.103 176.196 177.300 -0.002 0.000 1.187 66 P CA 0.129 63.227 63.100 -0.003 0.000 0.767 66 P CB -0.075 31.624 31.700 -0.002 0.000 0.770 67 A N 3.286 126.104 122.820 -0.002 0.000 2.549 67 A HA 0.689 5.010 4.320 0.001 0.000 0.297 67 A C 0.164 177.748 177.584 -0.001 0.000 1.061 67 A CA -0.420 51.616 52.037 -0.001 0.000 0.690 67 A CB 1.300 20.299 19.000 -0.002 0.000 1.287 67 A HN 0.527 nan 8.150 nan 0.000 0.402 68 G N 1.074 109.875 108.800 0.001 0.000 2.491 68 G HA2 0.485 4.445 3.960 0.001 0.000 0.238 68 G HA3 0.485 4.445 3.960 0.001 0.000 0.238 68 G C -0.090 174.811 174.900 0.002 0.000 1.277 68 G CA -0.205 44.896 45.100 0.003 0.000 0.851 68 G HN 0.663 nan 8.290 nan 0.000 0.573 69 R N 0.570 121.072 120.500 0.003 0.000 2.930 69 R HA 0.512 4.852 4.340 0.001 0.000 0.257 69 R C -1.833 174.472 176.300 0.009 0.000 1.107 69 R CA -1.336 54.765 56.100 0.002 0.000 0.999 69 R CB 0.832 31.130 30.300 -0.004 0.000 1.209 69 R HN 0.582 nan 8.270 nan 0.000 0.486 70 P HA 0.263 nan 4.420 nan 0.000 0.275 70 P C -0.306 177.012 177.300 0.031 0.000 1.266 70 P CA -0.515 62.599 63.100 0.023 0.000 0.793 70 P CB 0.494 32.211 31.700 0.028 0.000 1.074 71 M N 1.492 121.117 119.600 0.042 0.000 2.248 71 M HA 0.132 4.612 4.480 0.001 0.000 0.345 71 M C -1.529 174.816 176.300 0.076 0.000 1.243 71 M CA -1.056 54.274 55.300 0.051 0.000 1.090 71 M CB -0.773 31.858 32.600 0.051 0.000 1.683 71 M HN 0.353 nan 8.290 nan 0.000 0.450 72 P HA 0.183 nan 4.420 nan 0.000 0.276 72 P C -0.898 176.528 177.300 0.209 0.000 1.261 72 P CA -0.431 62.733 63.100 0.106 0.000 0.800 72 P CB 0.458 32.197 31.700 0.065 0.000 1.066 73 Y N -0.184 120.122 120.300 0.010 0.000 2.597 73 Y HA 0.257 4.807 4.550 0.000 0.000 0.336 73 Y C 1.068 176.978 175.900 0.017 0.000 1.216 73 Y CA -0.617 57.490 58.100 0.012 0.000 1.463 73 Y CB -0.199 38.267 38.460 0.010 0.000 1.303 73 Y HN 0.366 nan 8.280 nan 0.000 0.576 74 A N 5.360 128.239 122.820 0.098 0.000 2.274 74 A HA 0.533 4.853 4.320 0.001 0.000 0.309 74 A C 0.542 178.161 177.584 0.057 0.000 1.226 74 A CA -0.560 51.515 52.037 0.064 0.000 0.853 74 A CB -0.371 18.645 19.000 0.027 0.000 1.146 74 A HN 0.849 nan 8.150 nan 0.000 0.518 75 I N -0.286 120.328 120.570 0.074 0.000 4.081 75 I HA 0.455 4.626 4.170 0.001 0.000 0.333 75 I C 0.178 176.337 176.117 0.069 0.000 1.413 75 I CA -0.574 60.772 61.300 0.077 0.000 1.110 75 I CB -0.062 37.998 38.000 0.100 0.000 1.082 75 I HN 0.588 nan 8.210 nan 0.000 0.402 76 R N -0.529 120.006 120.500 0.059 0.000 2.692 76 R HA 0.658 4.998 4.340 0.001 0.000 0.269 76 R C -3.336 172.991 176.300 0.044 0.000 1.030 76 R CA -1.687 54.446 56.100 0.055 0.000 0.882 76 R CB -0.844 29.493 30.300 0.062 0.000 1.250 76 R HN -0.269 nan 8.270 nan 0.000 0.465 77 P HA 0.090 nan 4.420 nan 0.000 0.261 77 P C -0.584 176.731 177.300 0.025 0.000 1.203 77 P CA 0.208 63.327 63.100 0.032 0.000 0.767 77 P CB 0.405 32.127 31.700 0.036 0.000 0.785 78 M N 6.011 125.621 119.600 0.016 0.000 2.274 78 M HA 0.292 4.772 4.480 0.001 0.000 0.344 78 M C -1.993 174.301 176.300 -0.010 0.000 1.161 78 M CA -2.462 52.845 55.300 0.012 0.000 1.126 78 M CB 0.443 33.051 32.600 0.014 0.000 1.522 78 M HN 0.152 nan 8.290 nan 0.000 0.461 79 P HA 0.147 nan 4.420 nan 0.000 0.272 79 P C -0.597 176.676 177.300 -0.045 0.000 1.223 79 P CA 0.210 63.296 63.100 -0.023 0.000 0.784 79 P CB 1.352 33.057 31.700 0.007 0.000 0.923 80 E N 0.552 120.695 120.200 -0.095 0.000 3.100 80 E HA 0.071 4.421 4.350 0.001 0.000 0.191 80 E C -0.295 176.279 176.600 -0.045 0.000 1.097 80 E CA 0.179 56.526 56.400 -0.090 0.000 1.339 80 E CB 0.354 29.948 29.700 -0.176 0.000 1.330 80 E HN 0.662 nan 8.360 nan 0.000 0.511 81 D N -1.577 118.785 120.400 -0.063 0.000 2.664 81 D HA 0.349 4.989 4.640 0.001 0.000 0.292 81 D C -0.435 175.906 176.300 0.069 0.000 1.214 81 D CA -0.793 53.227 54.000 0.034 0.000 0.932 81 D CB 1.087 41.945 40.800 0.097 0.000 1.420 81 D HN -0.221 nan 8.370 nan 0.000 0.471 82 R N -0.085 120.481 120.500 0.111 0.000 2.688 82 R HA 0.291 4.631 4.340 0.001 0.000 0.396 82 R C 0.608 177.005 176.300 0.161 0.000 1.081 82 R CA -0.245 55.944 56.100 0.149 0.000 1.093 82 R CB 0.194 30.566 30.300 0.118 0.000 1.338 82 R HN 0.493 nan 8.270 nan 0.000 0.613 83 R N -0.415 120.198 120.500 0.187 0.000 2.092 83 R HA 0.011 4.351 4.340 0.001 0.000 0.231 83 R C 0.393 176.816 176.300 0.204 0.000 1.119 83 R CA 1.111 57.316 56.100 0.174 0.000 0.970 83 R CB 0.021 30.427 30.300 0.176 0.000 0.864 83 R HN -0.063 nan 8.270 nan 0.000 0.440 84 F N 1.587 121.583 119.950 0.077 0.000 2.413 84 F HA 0.331 4.859 4.527 0.001 0.000 0.359 84 F C 0.484 176.308 175.800 0.040 0.000 1.122 84 F CA -0.943 57.066 58.000 0.015 0.000 1.160 84 F CB 0.905 39.898 39.000 -0.011 0.000 1.146 84 F HN -0.100 nan 8.300 nan 0.000 0.514 85 G N 5.468 114.049 108.800 -0.365 0.000 2.338 85 G HA2 0.318 4.279 3.960 0.001 0.000 0.298 85 G HA3 0.318 4.279 3.960 0.001 0.000 0.298 85 G C -1.726 172.953 174.900 -0.368 0.000 1.140 85 G CA -0.212 44.750 45.100 -0.231 0.000 0.860 85 G HN 0.558 nan 8.290 nan 0.000 0.470 86 Y N 0.611 120.857 120.300 -0.090 0.000 2.420 86 Y HA 0.568 5.119 4.550 0.001 0.000 0.334 86 Y C 0.495 176.359 175.900 -0.059 0.000 1.094 86 Y CA -0.466 57.628 58.100 -0.009 0.000 1.126 86 Y CB 2.520 41.122 38.460 0.237 0.000 1.217 86 Y HN 0.695 nan 8.280 nan 0.000 0.462 87 A N 4.471 127.395 122.820 0.173 0.000 2.285 87 A HA 0.610 4.931 4.320 0.001 0.000 0.310 87 A C -1.219 176.454 177.584 0.148 0.000 1.266 87 A CA -0.616 51.471 52.037 0.082 0.000 0.832 87 A CB 0.003 19.005 19.000 0.003 0.000 1.163 87 A HN 0.537 nan 8.150 nan 0.000 0.499 88 I N 3.581 124.188 120.570 0.063 0.000 2.352 88 I HA 0.212 4.383 4.170 0.001 0.000 0.290 88 I C -0.134 175.973 176.117 -0.015 0.000 1.036 88 I CA -0.316 60.995 61.300 0.018 0.000 1.336 88 I CB 0.933 38.871 38.000 -0.104 0.000 1.407 88 I HN 0.274 nan 8.210 nan 0.000 0.497 89 V N 5.017 124.916 119.914 -0.025 0.000 2.328 89 V HA 0.721 4.841 4.120 0.001 0.000 0.278 89 V C 0.589 176.608 176.094 -0.125 0.000 1.021 89 V CA -0.511 61.737 62.300 -0.086 0.000 0.838 89 V CB 0.781 32.511 31.823 -0.156 0.000 0.999 89 V HN 1.073 nan 8.190 nan 0.000 0.447 90 G N 4.996 113.747 108.800 -0.082 0.000 2.780 90 G HA2 -0.139 3.821 3.960 0.001 0.000 0.364 90 G HA3 -0.139 3.821 3.960 0.001 0.000 0.364 90 G C -0.600 174.261 174.900 -0.065 0.000 1.045 90 G CA -0.861 44.205 45.100 -0.056 0.000 1.202 90 G HN 0.723 nan 8.290 nan 0.000 0.534 91 L N 2.416 123.611 121.223 -0.047 0.000 2.391 91 L HA 0.473 4.813 4.340 0.001 0.000 0.249 91 L C 1.470 178.334 176.870 -0.011 0.000 1.308 91 L CA 0.303 55.114 54.840 -0.049 0.000 1.209 91 L CB -0.403 41.629 42.059 -0.045 0.000 1.401 91 L HN 0.599 nan 8.230 nan 0.000 0.416 92 G N 0.106 108.908 108.800 0.004 0.000 2.857 92 G HA2 0.195 4.155 3.960 0.001 0.000 0.217 92 G HA3 0.195 4.155 3.960 0.001 0.000 0.217 92 G C 0.612 175.553 174.900 0.068 0.000 1.357 92 G CA -0.439 44.696 45.100 0.058 0.000 1.033 92 G HN 0.319 nan 8.290 nan 0.000 0.571 93 K N -1.627 118.847 120.400 0.124 0.000 2.009 93 K HA -0.163 4.157 4.320 0.001 0.000 0.210 93 K C 2.116 178.808 176.600 0.153 0.000 1.049 93 K CA 1.543 57.910 56.287 0.132 0.000 0.929 93 K CB -0.396 32.200 32.500 0.160 0.000 0.714 93 K HN 0.406 nan 8.250 nan 0.000 0.440 94 Y N 0.783 121.102 120.300 0.033 0.000 2.163 94 Y HA -0.099 4.451 4.550 0.000 0.000 0.288 94 Y C 1.999 177.824 175.900 -0.126 0.000 1.136 94 Y CA 1.072 59.156 58.100 -0.027 0.000 1.147 94 Y CB -0.705 37.766 38.460 0.020 0.000 0.987 94 Y HN 0.172 nan 8.280 nan 0.000 0.509 95 A N 0.293 123.021 122.820 -0.152 0.000 1.865 95 A HA -0.190 4.131 4.320 0.001 0.000 0.217 95 A C 2.326 179.750 177.584 -0.267 0.000 1.191 95 A CA 2.130 53.988 52.037 -0.298 0.000 0.623 95 A CB -1.177 17.700 19.000 -0.205 0.000 0.826 95 A HN 0.505 nan 8.150 nan 0.000 0.444 96 L N -1.333 119.805 121.223 -0.142 0.000 2.240 96 L HA -0.095 4.245 4.340 0.001 0.000 0.211 96 L C 2.102 178.927 176.870 -0.076 0.000 1.106 96 L CA 1.374 56.163 54.840 -0.084 0.000 0.793 96 L CB -0.544 41.508 42.059 -0.012 0.000 0.927 96 L HN 0.435 nan 8.230 nan 0.000 0.446 97 N N -1.348 117.291 118.700 -0.100 0.000 2.336 97 N HA -0.094 4.646 4.740 0.001 0.000 0.177 97 N C 1.772 177.133 175.510 -0.248 0.000 1.018 97 N CA 0.690 53.686 53.050 -0.089 0.000 0.878 97 N CB 0.288 38.780 38.487 0.007 0.000 0.997 97 N HN 0.227 nan 8.380 nan 0.000 0.433 98 Q N -0.448 119.056 119.800 -0.493 0.000 2.580 98 Q HA 0.222 4.562 4.340 0.001 0.000 0.239 98 Q C 1.735 177.230 176.000 -0.841 0.000 0.873 98 Q CA 0.245 55.510 55.803 -0.896 0.000 0.951 98 Q CB 0.247 28.169 28.738 -1.359 0.000 1.172 98 Q HN 0.225 nan 8.270 nan 0.000 0.616 99 I N 1.591 121.687 120.570 -0.790 0.000 2.162 99 I HA -0.154 4.016 4.170 0.001 0.000 0.238 99 I C 2.554 178.550 176.117 -0.201 0.000 1.076 99 I CA 1.089 62.081 61.300 -0.514 0.000 1.353 99 I CB -1.213 36.436 38.000 -0.585 0.000 1.063 99 I HN 0.108 nan 8.210 nan 0.000 0.408 100 L N 0.575 121.663 121.223 -0.224 0.000 2.012 100 L HA -0.179 4.161 4.340 0.001 0.000 0.210 100 L C -0.143 176.688 176.870 -0.066 0.000 1.073 100 L CA 1.866 56.546 54.840 -0.267 0.000 0.748 100 L CB -2.165 39.455 42.059 -0.733 0.000 0.891 100 L HN 0.179 nan 8.230 nan 0.000 0.431 101 P HA -0.095 nan 4.420 nan 0.000 0.223 101 P C 1.452 178.783 177.300 0.051 0.000 1.151 101 P CA 1.379 64.541 63.100 0.103 0.000 0.787 101 P CB -0.122 31.590 31.700 0.019 0.000 0.788 102 G N -1.899 106.863 108.800 -0.063 0.000 2.534 102 G HA2 -0.202 3.758 3.960 0.001 0.000 0.217 102 G HA3 -0.202 3.758 3.960 0.001 0.000 0.217 102 G C 1.083 175.951 174.900 -0.052 0.000 1.128 102 G CA 0.041 45.102 45.100 -0.065 0.000 0.784 102 G HN 0.174 nan 8.290 nan 0.000 0.542 103 F N 1.626 121.560 119.950 -0.026 0.000 2.234 103 F HA 0.080 4.607 4.527 0.001 0.000 0.299 103 F C 2.921 178.754 175.800 0.054 0.000 1.087 103 F CA 0.818 58.824 58.000 0.010 0.000 1.340 103 F CB -0.047 38.942 39.000 -0.019 0.000 1.031 103 F HN 0.221 nan 8.300 nan 0.000 0.500 104 A N 0.039 122.999 122.820 0.234 0.000 1.948 104 A HA -0.167 4.153 4.320 0.001 0.000 0.220 104 A C 2.414 180.065 177.584 0.112 0.000 1.177 104 A CA 1.864 54.001 52.037 0.166 0.000 0.636 104 A CB -1.533 17.549 19.000 0.138 0.000 0.815 104 A HN 0.391 nan 8.150 nan 0.000 0.449 105 G N -1.845 107.009 108.800 0.090 0.000 2.985 105 G HA2 0.221 4.181 3.960 0.001 0.000 0.209 105 G HA3 0.221 4.181 3.960 0.001 0.000 0.209 105 G C 0.446 175.373 174.900 0.046 0.000 1.165 105 G CA 0.364 45.504 45.100 0.067 0.000 0.776 105 G HN 0.471 nan 8.290 nan 0.000 0.541 106 C N 0.010 119.339 119.300 0.048 0.000 2.657 106 C HA 0.260 4.720 4.460 0.001 0.000 0.404 106 C C 1.559 176.552 174.990 0.006 0.000 1.291 106 C CA -0.086 58.951 59.018 0.033 0.000 2.218 106 C CB 1.094 28.872 27.740 0.062 0.000 2.687 106 C HN 0.554 nan 8.230 nan 0.000 0.634 107 Q N -0.728 119.032 119.800 -0.066 0.000 2.281 107 Q HA 0.109 4.450 4.340 0.001 0.000 0.215 107 Q C 0.158 175.802 176.000 -0.592 0.000 0.867 107 Q CA 0.710 56.333 55.803 -0.301 0.000 0.940 107 Q CB 0.392 28.907 28.738 -0.372 0.000 1.111 107 Q HN 0.894 nan 8.270 nan 0.000 0.513 108 H N -2.198 116.927 119.070 0.092 0.000 3.726 108 H HA 0.271 4.827 4.556 0.000 0.000 0.262 108 H C -0.493 174.961 175.328 0.210 0.000 1.181 108 H CA -0.189 55.926 56.048 0.111 0.000 1.143 108 H CB 1.145 30.937 29.762 0.049 0.000 1.627 108 H HN -0.105 nan 8.280 nan 0.000 0.750 109 S N 1.257 117.166 115.700 0.349 0.000 2.607 109 S HA 0.743 5.214 4.470 0.001 0.000 0.303 109 S C -0.290 174.635 174.600 0.541 0.000 1.086 109 S CA -1.044 57.471 58.200 0.525 0.000 0.995 109 S CB 2.357 65.927 63.200 0.618 0.000 1.084 109 S HN 0.492 nan 8.310 nan 0.000 0.507 110 R N -0.010 120.832 120.500 0.570 0.000 2.734 110 R HA 0.621 4.961 4.340 0.001 0.000 0.271 110 R C -1.847 174.446 176.300 -0.012 0.000 1.021 110 R CA -0.912 55.360 56.100 0.288 0.000 0.893 110 R CB 0.599 30.991 30.300 0.153 0.000 1.244 110 R HN 0.518 nan 8.270 nan 0.000 0.464 111 I N 2.127 122.464 120.570 -0.387 0.000 2.312 111 I HA 0.143 4.313 4.170 0.001 0.000 0.291 111 I C 0.783 176.795 176.117 -0.175 0.000 1.031 111 I CA -0.253 60.749 61.300 -0.496 0.000 1.293 111 I CB 1.496 39.108 38.000 -0.647 0.000 1.403 111 I HN 0.723 nan 8.210 nan 0.000 0.484 112 E N 4.516 124.659 120.200 -0.096 0.000 2.206 112 E HA 0.316 4.666 4.350 0.001 0.000 0.195 112 E C 0.217 176.809 176.600 -0.014 0.000 0.935 112 E CA 0.362 56.736 56.400 -0.042 0.000 0.875 112 E CB 0.826 30.502 29.700 -0.040 0.000 0.841 112 E HN 0.725 nan 8.360 nan 0.000 0.477 113 A N 0.060 122.876 122.820 -0.007 0.000 2.593 113 A HA 0.733 5.054 4.320 0.001 0.000 0.290 113 A C -1.397 176.207 177.584 0.033 0.000 1.126 113 A CA -0.606 51.465 52.037 0.058 0.000 0.695 113 A CB 1.052 20.144 19.000 0.153 0.000 1.290 113 A HN 0.057 nan 8.150 nan 0.000 0.414 114 L N 0.090 121.363 121.223 0.084 0.000 2.370 114 L HA 0.728 5.068 4.340 0.001 0.000 0.266 114 L C -1.224 175.703 176.870 0.096 0.000 1.002 114 L CA -1.094 53.768 54.840 0.038 0.000 0.818 114 L CB 2.216 44.270 42.059 -0.007 0.000 1.325 114 L HN 0.419 nan 8.230 nan 0.000 0.418 115 V N 1.176 121.103 119.914 0.022 0.000 2.443 115 V HA 0.606 4.726 4.120 0.001 0.000 0.293 115 V C -0.398 175.569 176.094 -0.212 0.000 1.021 115 V CA -0.273 62.013 62.300 -0.022 0.000 0.848 115 V CB 1.596 33.446 31.823 0.045 0.000 0.998 115 V HN 0.818 nan 8.190 nan 0.000 0.424 116 S N 3.001 118.497 115.700 -0.340 0.000 2.579 116 S HA 0.711 5.181 4.470 0.001 0.000 0.272 116 S C 0.673 174.946 174.600 -0.544 0.000 1.141 116 S CA 0.257 58.221 58.200 -0.393 0.000 0.843 116 S CB 2.097 65.201 63.200 -0.159 0.000 1.122 116 S HN 0.915 nan 8.310 nan 0.000 0.468 117 G N 1.275 109.850 108.800 -0.376 0.000 3.126 117 G HA2 0.190 4.151 3.960 0.001 0.000 0.224 117 G HA3 0.190 4.151 3.960 0.001 0.000 0.224 117 G C 0.063 174.936 174.900 -0.044 0.000 1.142 117 G CA -0.334 44.665 45.100 -0.168 0.000 0.759 117 G HN 0.689 nan 8.290 nan 0.000 0.550 118 N N 0.156 118.825 118.700 -0.052 0.000 2.706 118 N HA 0.476 5.216 4.740 0.001 0.000 0.240 118 N C 1.475 176.965 175.510 -0.034 0.000 1.039 118 N CA -0.092 52.946 53.050 -0.021 0.000 0.888 118 N CB 0.957 39.443 38.487 -0.001 0.000 1.128 118 N HN -0.044 nan 8.380 nan 0.000 0.512 119 A N 2.817 125.617 122.820 -0.034 0.000 1.940 119 A HA -0.188 4.132 4.320 0.001 0.000 0.219 119 A C 1.904 179.474 177.584 -0.023 0.000 1.176 119 A CA 1.275 53.292 52.037 -0.034 0.000 0.631 119 A CB -0.245 18.737 19.000 -0.030 0.000 0.814 119 A HN 0.739 nan 8.150 nan 0.000 0.446 120 E N -0.086 120.105 120.200 -0.015 0.000 2.085 120 E HA -0.232 4.119 4.350 0.001 0.000 0.194 120 E C 1.997 178.593 176.600 -0.008 0.000 0.994 120 E CA 1.483 57.877 56.400 -0.010 0.000 0.801 120 E CB -0.341 29.356 29.700 -0.004 0.000 0.743 120 E HN 0.752 nan 8.360 nan 0.000 0.453 121 K N 0.821 121.217 120.400 -0.007 0.000 2.062 121 K HA -0.022 4.298 4.320 0.001 0.000 0.205 121 K C 2.207 178.804 176.600 -0.005 0.000 1.051 121 K CA 0.962 57.247 56.287 -0.003 0.000 0.941 121 K CB -0.051 32.449 32.500 -0.001 0.000 0.719 121 K HN 0.046 nan 8.250 nan 0.000 0.440 122 A N 1.937 124.747 122.820 -0.018 0.000 1.933 122 A HA -0.211 4.109 4.320 0.001 0.000 0.218 122 A C 2.061 179.639 177.584 -0.009 0.000 1.175 122 A CA 1.861 53.886 52.037 -0.020 0.000 0.628 122 A CB -0.481 18.496 19.000 -0.039 0.000 0.814 122 A HN 0.413 nan 8.150 nan 0.000 0.444 123 K N -0.275 120.117 120.400 -0.013 0.000 2.057 123 K HA -0.104 4.217 4.320 0.001 0.000 0.207 123 K C 1.816 178.415 176.600 -0.002 0.000 1.049 123 K CA 1.665 57.946 56.287 -0.011 0.000 0.931 123 K CB -0.310 32.181 32.500 -0.015 0.000 0.714 123 K HN 0.506 nan 8.250 nan 0.000 0.440 124 I N 0.571 121.141 120.570 0.001 0.000 2.202 124 I HA -0.251 3.919 4.170 0.001 0.000 0.242 124 I C 2.182 178.313 176.117 0.023 0.000 1.091 124 I CA 0.882 62.185 61.300 0.005 0.000 1.368 124 I CB -0.093 37.910 38.000 0.005 0.000 1.058 124 I HN 0.011 nan 8.210 nan 0.000 0.410 125 V N 0.989 120.929 119.914 0.044 0.000 2.358 125 V HA -0.249 3.871 4.120 0.001 0.000 0.246 125 V C 2.721 178.899 176.094 0.140 0.000 1.047 125 V CA 1.806 64.172 62.300 0.110 0.000 1.035 125 V CB -0.998 30.877 31.823 0.086 0.000 0.658 125 V HN 0.475 nan 8.190 nan 0.000 0.452 126 A N 0.239 123.099 122.820 0.068 0.000 1.908 126 A HA -0.189 4.131 4.320 0.001 0.000 0.218 126 A C 2.403 180.017 177.584 0.050 0.000 1.181 126 A CA 2.289 54.360 52.037 0.056 0.000 0.627 126 A CB -0.766 18.244 19.000 0.017 0.000 0.818 126 A HN 0.588 nan 8.150 nan 0.000 0.445 127 A N -0.352 122.481 122.820 0.021 0.000 1.969 127 A HA -0.110 4.210 4.320 0.001 0.000 0.218 127 A C 1.847 179.406 177.584 -0.042 0.000 1.169 127 A CA 1.480 53.512 52.037 -0.008 0.000 0.635 127 A CB -0.433 18.557 19.000 -0.017 0.000 0.810 127 A HN 0.654 nan 8.150 nan 0.000 0.445 128 E N -1.896 118.268 120.200 -0.060 0.000 2.274 128 E HA -0.111 4.239 4.350 0.001 0.000 0.194 128 E C 0.277 176.611 176.600 -0.442 0.000 0.996 128 E CA 0.897 57.156 56.400 -0.235 0.000 0.840 128 E CB -0.104 29.433 29.700 -0.271 0.000 0.772 128 E HN 0.829 nan 8.360 nan 0.000 0.491 129 Y N -0.450 119.827 120.300 -0.039 0.000 2.660 129 Y HA 0.295 4.845 4.550 0.000 0.000 0.254 129 Y C 1.080 176.953 175.900 -0.046 0.000 1.176 129 Y CA -0.087 57.985 58.100 -0.047 0.000 1.195 129 Y CB 1.209 39.624 38.460 -0.075 0.000 1.190 129 Y HN 0.001 nan 8.280 nan 0.000 0.535 130 G N 1.179 110.005 108.800 0.042 0.000 2.356 130 G HA2 -0.263 3.698 3.960 0.001 0.000 0.296 130 G HA3 -0.263 3.698 3.960 0.001 0.000 0.296 130 G C -0.251 174.667 174.900 0.030 0.000 1.022 130 G CA 0.347 45.462 45.100 0.024 0.000 0.961 130 G HN 0.161 nan 8.290 nan 0.000 0.510 131 V N 0.522 120.458 119.914 0.037 0.000 2.509 131 V HA 0.295 4.415 4.120 0.001 0.000 0.284 131 V C 0.774 176.872 176.094 0.007 0.000 1.047 131 V CA -0.931 61.380 62.300 0.018 0.000 0.952 131 V CB 1.770 33.601 31.823 0.014 0.000 0.988 131 V HN 0.455 nan 8.190 nan 0.000 0.469 132 D N 6.341 126.742 120.400 0.001 0.000 2.472 132 D HA 0.041 4.681 4.640 0.001 0.000 0.248 132 D C -1.524 174.765 176.300 -0.018 0.000 1.174 132 D CA -1.315 52.680 54.000 -0.008 0.000 0.883 132 D CB 1.767 42.562 40.800 -0.008 0.000 1.149 132 D HN 0.244 nan 8.370 nan 0.000 0.488 133 P HA -0.136 nan 4.420 nan 0.000 0.218 133 P C 0.947 178.209 177.300 -0.062 0.000 1.146 133 P CA 1.188 64.267 63.100 -0.036 0.000 0.820 133 P CB 0.189 31.870 31.700 -0.033 0.000 0.778 134 R N -1.085 119.374 120.500 -0.067 0.000 2.307 134 R HA 0.021 4.362 4.340 0.001 0.000 0.199 134 R C 0.987 177.194 176.300 -0.155 0.000 1.000 134 R CA 0.650 56.686 56.100 -0.107 0.000 1.023 134 R CB -0.110 30.141 30.300 -0.081 0.000 0.908 134 R HN 0.033 nan 8.270 nan 0.000 0.473 135 K N 0.559 120.910 120.400 -0.083 0.000 2.500 135 K HA 0.249 4.570 4.320 0.001 0.000 0.206 135 K C -0.409 176.215 176.600 0.041 0.000 1.034 135 K CA 0.135 56.419 56.287 -0.005 0.000 1.179 135 K CB 0.443 32.983 32.500 0.066 0.000 0.884 135 K HN 0.043 nan 8.250 nan 0.000 0.493 136 I N 1.707 122.216 120.570 -0.101 0.000 2.312 136 I HA 0.229 4.399 4.170 0.001 0.000 0.290 136 I C -0.662 175.383 176.117 -0.119 0.000 1.008 136 I CA -0.974 60.310 61.300 -0.027 0.000 1.226 136 I CB 0.652 38.622 38.000 -0.051 0.000 1.371 136 I HN -0.000 nan 8.210 nan 0.000 0.468 137 Y N 3.805 124.087 120.300 -0.029 0.000 2.528 137 Y HA 0.401 4.951 4.550 0.001 0.000 0.335 137 Y C 0.131 175.980 175.900 -0.084 0.000 1.093 137 Y CA -1.066 57.028 58.100 -0.010 0.000 1.134 137 Y CB 1.149 39.654 38.460 0.074 0.000 1.253 137 Y HN 0.581 nan 8.280 nan 0.000 0.478 138 D N -1.549 118.900 120.400 0.082 0.000 2.592 138 D HA 0.169 4.809 4.640 0.001 0.000 0.259 138 D C -0.130 176.143 176.300 -0.045 0.000 1.144 138 D CA -0.597 53.322 54.000 -0.135 0.000 1.080 138 D CB 0.236 40.992 40.800 -0.073 0.000 1.225 138 D HN 0.401 nan 8.370 nan 0.000 0.619 139 Y N -0.696 119.693 120.300 0.149 0.000 2.571 139 Y HA 0.052 4.602 4.550 0.001 0.000 0.294 139 Y C 2.356 178.412 175.900 0.260 0.000 1.141 139 Y CA 0.558 58.792 58.100 0.224 0.000 1.308 139 Y CB -0.306 38.265 38.460 0.184 0.000 1.002 139 Y HN 0.232 nan 8.280 nan 0.000 0.551 140 S N -0.248 115.628 115.700 0.292 0.000 2.404 140 S HA -0.086 4.384 4.470 0.001 0.000 0.223 140 S C 1.477 176.207 174.600 0.218 0.000 1.040 140 S CA 0.866 59.197 58.200 0.218 0.000 0.957 140 S CB -0.377 62.908 63.200 0.142 0.000 0.826 140 S HN 0.754 nan 8.310 nan 0.000 0.491 141 N N 0.306 119.144 118.700 0.230 0.000 2.276 141 N HA 0.079 4.820 4.740 0.001 0.000 0.212 141 N C 1.224 176.949 175.510 0.359 0.000 1.127 141 N CA -0.161 53.029 53.050 0.234 0.000 0.834 141 N CB -0.169 38.418 38.487 0.166 0.000 1.014 141 N HN 0.210 nan 8.380 nan 0.000 0.491 142 F N 2.978 123.055 119.950 0.211 0.000 2.065 142 F HA -0.233 4.294 4.527 0.001 0.000 0.298 142 F C 1.648 177.468 175.800 0.032 0.000 1.112 142 F CA 1.649 59.737 58.000 0.146 0.000 1.212 142 F CB -0.319 38.840 39.000 0.265 0.000 0.975 142 F HN 0.036 nan 8.300 nan 0.000 0.476 143 D N 0.465 120.825 120.400 -0.067 0.000 2.271 143 D HA -0.215 4.426 4.640 0.001 0.000 0.207 143 D C 1.907 178.091 176.300 -0.194 0.000 0.983 143 D CA 1.260 55.130 54.000 -0.216 0.000 0.878 143 D CB -0.429 40.349 40.800 -0.037 0.000 0.920 143 D HN 0.456 nan 8.370 nan 0.000 0.479 144 K N 0.816 121.185 120.400 -0.051 0.000 2.515 144 K HA -0.047 4.273 4.320 0.001 0.000 0.196 144 K C 2.218 178.813 176.600 -0.009 0.000 1.038 144 K CA 0.147 56.458 56.287 0.040 0.000 0.967 144 K CB -0.163 32.454 32.500 0.195 0.000 0.780 144 K HN 0.398 nan 8.250 nan 0.000 0.483 145 I N -2.432 117.954 120.570 -0.306 0.000 2.567 145 I HA -0.163 4.007 4.170 0.001 0.000 0.257 145 I C 2.103 178.088 176.117 -0.219 0.000 1.184 145 I CA 1.064 62.120 61.300 -0.407 0.000 1.451 145 I CB -0.512 37.067 38.000 -0.702 0.000 1.089 145 I HN -0.091 nan 8.210 nan 0.000 0.441 146 A N 1.988 124.692 122.820 -0.192 0.000 2.070 146 A HA -0.153 4.167 4.320 0.001 0.000 0.220 146 A C 2.235 179.776 177.584 -0.072 0.000 1.159 146 A CA 1.550 53.510 52.037 -0.128 0.000 0.656 146 A CB -0.504 18.431 19.000 -0.108 0.000 0.800 146 A HN 0.573 nan 8.150 nan 0.000 0.453 147 K N -0.390 119.985 120.400 -0.041 0.000 2.459 147 K HA 0.016 4.336 4.320 0.001 0.000 0.193 147 K C -0.200 176.397 176.600 -0.006 0.000 1.030 147 K CA 0.358 56.637 56.287 -0.013 0.000 1.026 147 K CB 0.222 32.728 32.500 0.011 0.000 0.809 147 K HN 0.297 nan 8.250 nan 0.000 0.504 148 D N 0.744 121.136 120.400 -0.013 0.000 2.392 148 D HA 0.130 4.770 4.640 0.001 0.000 0.228 148 D C -2.170 174.106 176.300 -0.040 0.000 1.074 148 D CA -2.534 51.462 54.000 -0.008 0.000 0.838 148 D CB 1.754 42.569 40.800 0.026 0.000 1.067 148 D HN -0.189 nan 8.370 nan 0.000 0.511 149 P HA 0.005 nan 4.420 nan 0.000 0.223 149 P C 0.669 177.936 177.300 -0.054 0.000 1.151 149 P CA 0.774 63.850 63.100 -0.041 0.000 0.787 149 P CB 0.356 32.042 31.700 -0.024 0.000 0.788 150 K N -0.725 119.646 120.400 -0.049 0.000 2.487 150 K HA 0.110 4.430 4.320 0.001 0.000 0.192 150 K C 0.435 176.971 176.600 -0.107 0.000 1.027 150 K CA 0.287 56.537 56.287 -0.061 0.000 1.054 150 K CB -0.032 32.449 32.500 -0.032 0.000 0.824 150 K HN 0.240 nan 8.250 nan 0.000 0.510 151 I N 2.021 122.518 120.570 -0.121 0.000 2.310 151 I HA 0.016 4.186 4.170 0.001 0.000 0.287 151 I C 0.369 176.348 176.117 -0.230 0.000 1.073 151 I CA -0.253 60.944 61.300 -0.172 0.000 1.216 151 I CB 1.037 38.945 38.000 -0.154 0.000 1.415 151 I HN 0.031 nan 8.210 nan 0.000 0.480 152 D N 4.938 125.105 120.400 -0.387 0.000 2.213 152 D HA 0.123 4.763 4.640 0.001 0.000 0.205 152 D C 0.731 176.824 176.300 -0.345 0.000 0.961 152 D CA 0.736 54.471 54.000 -0.442 0.000 0.853 152 D CB 0.722 40.957 40.800 -0.942 0.000 0.967 152 D HN 0.568 nan 8.370 nan 0.000 0.496 153 A N 0.120 122.662 122.820 -0.463 0.000 2.602 153 A HA 0.572 4.893 4.320 0.001 0.000 0.290 153 A C -0.990 176.561 177.584 -0.056 0.000 1.114 153 A CA -0.666 51.249 52.037 -0.204 0.000 0.683 153 A CB 1.572 20.468 19.000 -0.173 0.000 1.281 153 A HN -0.043 nan 8.150 nan 0.000 0.416 154 V N -2.119 117.851 119.914 0.093 0.000 2.864 154 V HA 0.835 4.955 4.120 0.001 0.000 0.314 154 V C -1.146 175.165 176.094 0.362 0.000 1.073 154 V CA -0.789 61.642 62.300 0.219 0.000 0.956 154 V CB 1.754 33.694 31.823 0.196 0.000 1.023 154 V HN 1.149 nan 8.190 nan 0.000 0.435 155 Y N 3.860 124.291 120.300 0.219 0.000 2.363 155 Y HA 0.629 5.180 4.550 0.000 0.000 0.325 155 Y C -0.343 175.576 175.900 0.031 0.000 0.984 155 Y CA -2.238 55.950 58.100 0.147 0.000 1.248 155 Y CB 1.172 39.699 38.460 0.111 0.000 1.116 155 Y HN 0.722 nan 8.280 nan 0.000 0.470 156 I N 7.738 128.490 120.570 0.304 0.000 2.363 156 I HA 0.196 4.367 4.170 0.001 0.000 0.292 156 I C 0.136 176.214 176.117 -0.065 0.000 1.075 156 I CA 0.309 61.621 61.300 0.020 0.000 1.333 156 I CB 0.513 38.470 38.000 -0.072 0.000 1.415 156 I HN 0.521 nan 8.210 nan 0.000 0.502 157 I N 7.730 128.215 120.570 -0.141 0.000 2.998 157 I HA 0.282 4.452 4.170 0.001 0.000 0.338 157 I C -0.153 175.909 176.117 -0.090 0.000 1.413 157 I CA -0.023 61.206 61.300 -0.118 0.000 0.880 157 I CB -0.063 37.819 38.000 -0.196 0.000 2.051 157 I HN 0.426 nan 8.210 nan 0.000 0.561 158 L N 1.344 122.499 121.223 -0.113 0.000 2.335 158 L HA 0.616 4.957 4.340 0.001 0.000 0.268 158 L C -2.259 174.459 176.870 -0.253 0.000 1.016 158 L CA -2.038 52.683 54.840 -0.199 0.000 0.805 158 L CB 0.776 42.661 42.059 -0.290 0.000 1.311 158 L HN -0.068 nan 8.230 nan 0.000 0.456 159 P HA 0.030 nan 4.420 nan 0.000 0.267 159 P C -0.162 176.634 177.300 -0.839 0.000 1.200 159 P CA -0.031 62.230 63.100 -1.399 0.000 0.772 159 P CB 0.375 31.261 31.700 -1.356 0.000 0.855 160 N N 0.960 119.150 118.700 -0.851 0.000 2.091 160 N HA -0.183 4.558 4.740 0.001 0.000 0.193 160 N C 1.571 176.706 175.510 -0.626 0.000 1.021 160 N CA 2.082 54.616 53.050 -0.861 0.000 0.862 160 N CB -1.083 37.232 38.487 -0.287 0.000 1.018 160 N HN 0.494 nan 8.380 nan 0.000 0.429 161 S N 0.106 115.603 115.700 -0.338 0.000 2.507 161 S HA 0.015 4.486 4.470 0.001 0.000 0.235 161 S C 1.665 176.187 174.600 -0.131 0.000 0.988 161 S CA 0.490 58.582 58.200 -0.180 0.000 0.944 161 S CB -0.337 62.798 63.200 -0.107 0.000 0.762 161 S HN 0.298 nan 8.310 nan 0.000 0.526 162 L N -0.083 121.049 121.223 -0.152 0.000 2.640 162 L HA 0.315 4.655 4.340 0.001 0.000 0.230 162 L C 2.080 179.058 176.870 0.180 0.000 1.123 162 L CA -0.007 54.838 54.840 0.010 0.000 0.900 162 L CB -0.470 41.551 42.059 -0.064 0.000 1.146 162 L HN 0.378 nan 8.230 nan 0.000 0.484 163 H N 0.557 119.619 119.070 -0.014 0.000 2.293 163 H HA -0.155 4.401 4.556 0.001 0.000 0.300 163 H C 2.384 177.755 175.328 0.073 0.000 1.082 163 H CA 1.035 57.098 56.048 0.025 0.000 1.308 163 H CB 0.303 30.070 29.762 0.010 0.000 1.375 163 H HN 0.425 nan 8.280 nan 0.000 0.495 164 A N 1.692 124.625 122.820 0.189 0.000 1.873 164 A HA -0.287 4.033 4.320 0.001 0.000 0.218 164 A C 2.287 179.925 177.584 0.090 0.000 1.193 164 A CA 2.187 54.300 52.037 0.126 0.000 0.629 164 A CB -0.674 18.372 19.000 0.077 0.000 0.826 164 A HN 0.737 nan 8.150 nan 0.000 0.447 165 E N -1.614 118.609 120.200 0.038 0.000 2.110 165 E HA -0.182 4.168 4.350 0.001 0.000 0.193 165 E C 1.688 178.188 176.600 -0.165 0.000 0.988 165 E CA 1.403 57.750 56.400 -0.087 0.000 0.804 165 E CB -0.513 29.068 29.700 -0.199 0.000 0.745 165 E HN 0.582 nan 8.360 nan 0.000 0.458 166 F N 1.298 121.228 119.950 -0.034 0.000 2.367 166 F HA 0.173 4.700 4.527 0.001 0.000 0.298 166 F C 2.536 178.358 175.800 0.036 0.000 1.094 166 F CA 0.770 58.733 58.000 -0.061 0.000 1.409 166 F CB -0.070 38.763 39.000 -0.280 0.000 1.064 166 F HN 0.143 nan 8.300 nan 0.000 0.528 167 A N 0.339 123.244 122.820 0.142 0.000 1.897 167 A HA -0.091 4.229 4.320 0.001 0.000 0.215 167 A C 2.190 179.757 177.584 -0.028 0.000 1.181 167 A CA 1.334 53.365 52.037 -0.010 0.000 0.620 167 A CB -0.891 18.149 19.000 0.067 0.000 0.821 167 A HN 0.349 nan 8.150 nan 0.000 0.443 168 I N -0.917 119.731 120.570 0.130 0.000 2.252 168 I HA -0.234 3.937 4.170 0.001 0.000 0.245 168 I C 2.716 178.915 176.117 0.136 0.000 1.102 168 I CA 1.226 62.645 61.300 0.198 0.000 1.385 168 I CB -0.321 37.756 38.000 0.128 0.000 1.064 168 I HN 0.258 nan 8.210 nan 0.000 0.414 169 R N 0.724 121.280 120.500 0.094 0.000 2.120 169 R HA -0.106 4.235 4.340 0.001 0.000 0.234 169 R C 2.424 178.775 176.300 0.085 0.000 1.123 169 R CA 1.330 57.494 56.100 0.106 0.000 0.975 169 R CB -0.386 30.014 30.300 0.166 0.000 0.866 169 R HN 0.372 nan 8.270 nan 0.000 0.446 170 A N 0.652 123.537 122.820 0.109 0.000 1.873 170 A HA -0.127 4.193 4.320 0.001 0.000 0.215 170 A C 1.778 179.293 177.584 -0.115 0.000 1.186 170 A CA 1.078 53.072 52.037 -0.072 0.000 0.616 170 A CB -0.508 18.448 19.000 -0.073 0.000 0.823 170 A HN 0.162 nan 8.150 nan 0.000 0.442 171 F N 0.430 120.394 119.950 0.024 0.000 2.171 171 F HA -0.089 4.439 4.527 0.000 0.000 0.300 171 F C 2.211 177.985 175.800 -0.042 0.000 1.090 171 F CA 1.573 59.562 58.000 -0.018 0.000 1.293 171 F CB -0.382 38.620 39.000 0.003 0.000 1.013 171 F HN 0.150 nan 8.300 nan 0.000 0.486 172 K N -0.320 120.171 120.400 0.151 0.000 2.283 172 K HA 0.001 4.321 4.320 0.001 0.000 0.202 172 K C 1.855 178.454 176.600 -0.002 0.000 1.048 172 K CA 0.899 57.222 56.287 0.060 0.000 0.948 172 K CB -0.283 32.242 32.500 0.041 0.000 0.742 172 K HN 0.190 nan 8.250 nan 0.000 0.458 173 A N 0.501 123.294 122.820 -0.045 0.000 2.278 173 A HA 0.217 4.537 4.320 0.001 0.000 0.212 173 A C 1.167 178.694 177.584 -0.095 0.000 1.213 173 A CA 0.572 52.540 52.037 -0.115 0.000 0.840 173 A CB -0.267 18.585 19.000 -0.247 0.000 0.866 173 A HN 0.352 nan 8.150 nan 0.000 0.489 174 G N -0.176 108.599 108.800 -0.041 0.000 2.198 174 G HA2 -0.218 3.742 3.960 0.001 0.000 0.257 174 G HA3 -0.218 3.742 3.960 0.001 0.000 0.257 174 G C -0.088 174.759 174.900 -0.088 0.000 1.042 174 G CA 0.517 45.589 45.100 -0.046 0.000 0.791 174 G HN 0.424 nan 8.290 nan 0.000 0.502 175 K N -0.294 120.057 120.400 -0.081 0.000 2.281 175 K HA 0.595 4.915 4.320 0.001 0.000 0.242 175 K C 0.159 176.713 176.600 -0.077 0.000 0.971 175 K CA -0.968 55.246 56.287 -0.121 0.000 0.834 175 K CB 1.069 33.484 32.500 -0.143 0.000 1.181 175 K HN 0.400 nan 8.250 nan 0.000 0.435 176 H N -0.771 118.336 119.070 0.062 0.000 2.546 176 H HA 0.369 4.925 4.556 0.001 0.000 0.365 176 H C -0.356 174.986 175.328 0.024 0.000 1.220 176 H CA -0.246 55.907 56.048 0.174 0.000 1.386 176 H CB 0.978 30.868 29.762 0.213 0.000 1.510 176 H HN 0.029 nan 8.280 nan 0.000 0.591 177 V N 2.408 122.436 119.914 0.189 0.000 2.577 177 V HA 0.163 4.283 4.120 0.001 0.000 0.303 177 V C -0.693 175.465 176.094 0.108 0.000 1.042 177 V CA -0.757 61.541 62.300 -0.004 0.000 0.872 177 V CB 1.595 33.168 31.823 -0.415 0.000 0.998 177 V HN 0.621 nan 8.190 nan 0.000 0.423 178 M N 5.943 125.593 119.600 0.083 0.000 2.101 178 M HA 0.635 5.115 4.480 0.001 0.000 0.340 178 M C -0.931 175.346 176.300 -0.038 0.000 1.057 178 M CA 0.179 55.443 55.300 -0.060 0.000 0.984 178 M CB 0.903 33.324 32.600 -0.300 0.000 1.560 178 M HN 0.773 nan 8.290 nan 0.000 0.435 179 C N 5.298 124.581 119.300 -0.027 0.000 2.441 179 C HA 0.614 5.074 4.460 0.001 0.000 0.318 179 C C -0.014 174.940 174.990 -0.059 0.000 1.222 179 C CA -0.602 58.394 59.018 -0.038 0.000 1.474 179 C CB 1.175 28.883 27.740 -0.053 0.000 2.125 179 C HN 0.898 nan 8.230 nan 0.000 0.479 180 E N 2.668 122.817 120.200 -0.085 0.000 2.409 180 E HA 0.224 4.575 4.350 0.001 0.000 0.257 180 E C -0.226 176.346 176.600 -0.045 0.000 1.150 180 E CA 0.206 56.598 56.400 -0.013 0.000 0.942 180 E CB 0.776 30.513 29.700 0.061 0.000 0.979 180 E HN 0.731 nan 8.360 nan 0.000 0.447 181 K N 1.251 121.597 120.400 -0.089 0.000 2.098 181 K HA 0.456 4.776 4.320 0.001 0.000 0.261 181 K C -2.435 174.207 176.600 0.070 0.000 0.987 181 K CA -1.938 54.271 56.287 -0.131 0.000 0.916 181 K CB -0.364 31.832 32.500 -0.507 0.000 1.039 181 K HN 0.105 nan 8.250 nan 0.000 0.455 182 P HA 0.008 nan 4.420 nan 0.000 0.274 182 P C 0.474 177.850 177.300 0.127 0.000 1.231 182 P CA -0.490 62.632 63.100 0.037 0.000 0.790 182 P CB 0.921 32.642 31.700 0.036 0.000 0.951 183 M N 1.696 121.359 119.600 0.104 0.000 2.110 183 M HA -0.192 4.288 4.480 0.001 0.000 0.257 183 M C 0.589 177.024 176.300 0.226 0.000 1.071 183 M CA 2.585 57.987 55.300 0.170 0.000 1.096 183 M CB -0.309 32.363 32.600 0.120 0.000 1.300 183 M HN 0.596 nan 8.290 nan 0.000 0.411 184 A N -2.061 120.813 122.820 0.090 0.000 2.534 184 A HA 0.472 4.792 4.320 0.001 0.000 0.300 184 A C 0.335 177.908 177.584 -0.018 0.000 1.223 184 A CA -0.001 52.047 52.037 0.019 0.000 0.666 184 A CB 0.237 19.267 19.000 0.051 0.000 1.316 184 A HN 0.383 nan 8.150 nan 0.000 0.468 185 T N -1.651 112.887 114.554 -0.028 0.000 3.105 185 T HA 0.476 4.826 4.350 0.001 0.000 0.253 185 T C 0.322 175.027 174.700 0.009 0.000 1.047 185 T CA 0.722 62.819 62.100 -0.006 0.000 0.944 185 T CB -0.841 68.017 68.868 -0.016 0.000 1.016 185 T HN 1.919 nan 8.240 nan 0.000 0.544 186 S N -0.689 115.013 115.700 0.004 0.000 2.537 186 S HA 0.504 4.975 4.470 0.001 0.000 0.270 186 S C 0.634 175.227 174.600 -0.011 0.000 1.142 186 S CA -0.609 57.591 58.200 -0.000 0.000 0.870 186 S CB 1.590 64.787 63.200 -0.004 0.000 1.112 186 S HN -0.114 nan 8.310 nan 0.000 0.466 187 V N 2.350 122.245 119.914 -0.031 0.000 2.332 187 V HA -0.142 3.979 4.120 0.001 0.000 0.248 187 V C 3.059 179.126 176.094 -0.045 0.000 1.055 187 V CA 2.642 64.907 62.300 -0.059 0.000 1.038 187 V CB -1.554 30.203 31.823 -0.109 0.000 0.651 187 V HN 1.055 nan 8.190 nan 0.000 0.450 188 A N -0.139 122.659 122.820 -0.036 0.000 1.908 188 A HA -0.293 4.027 4.320 0.001 0.000 0.218 188 A C 1.993 179.572 177.584 -0.007 0.000 1.181 188 A CA 2.230 54.252 52.037 -0.025 0.000 0.627 188 A CB -0.679 18.308 19.000 -0.020 0.000 0.818 188 A HN 0.537 nan 8.150 nan 0.000 0.445 189 D N -0.727 119.674 120.400 0.001 0.000 2.178 189 D HA -0.101 4.540 4.640 0.001 0.000 0.201 189 D C 1.979 178.302 176.300 0.038 0.000 0.980 189 D CA 1.142 55.154 54.000 0.020 0.000 0.842 189 D CB -0.545 40.267 40.800 0.021 0.000 0.948 189 D HN 0.462 nan 8.370 nan 0.000 0.472 190 C N 0.196 119.513 119.300 0.029 0.000 2.432 190 C HA -0.121 4.339 4.460 0.001 0.000 0.277 190 C C 2.662 177.676 174.990 0.039 0.000 1.249 190 C CA 0.516 59.560 59.018 0.044 0.000 1.725 190 C CB -0.760 26.993 27.740 0.022 0.000 2.028 190 C HN 0.323 nan 8.230 nan 0.000 0.477 191 Q N 0.959 120.766 119.800 0.011 0.000 2.084 191 Q HA -0.105 4.236 4.340 0.001 0.000 0.202 191 Q C 2.311 178.320 176.000 0.016 0.000 0.978 191 Q CA 1.634 57.439 55.803 0.004 0.000 0.844 191 Q CB -0.350 28.377 28.738 -0.018 0.000 0.898 191 Q HN 0.560 nan 8.270 nan 0.000 0.426 192 R N -0.797 119.717 120.500 0.023 0.000 2.120 192 R HA -0.092 4.248 4.340 0.001 0.000 0.234 192 R C 2.324 178.661 176.300 0.063 0.000 1.123 192 R CA 1.679 57.799 56.100 0.032 0.000 0.975 192 R CB -0.295 30.025 30.300 0.032 0.000 0.866 192 R HN 0.379 nan 8.270 nan 0.000 0.446 193 M N 0.047 119.704 119.600 0.096 0.000 2.132 193 M HA -0.112 4.369 4.480 0.001 0.000 0.263 193 M C 2.204 178.575 176.300 0.118 0.000 1.065 193 M CA 1.574 56.980 55.300 0.177 0.000 1.122 193 M CB -0.159 32.564 32.600 0.204 0.000 1.365 193 M HN 0.082 nan 8.290 nan 0.000 0.411 194 I N 0.205 120.809 120.570 0.058 0.000 2.226 194 I HA -0.301 3.870 4.170 0.001 0.000 0.245 194 I C 1.818 177.890 176.117 -0.075 0.000 1.100 194 I CA 1.126 62.424 61.300 -0.003 0.000 1.374 194 I CB -0.581 37.429 38.000 0.018 0.000 1.057 194 I HN 0.255 nan 8.210 nan 0.000 0.413 195 D N 1.189 121.562 120.400 -0.045 0.000 2.104 195 D HA -0.172 4.469 4.640 0.001 0.000 0.194 195 D C 2.253 178.488 176.300 -0.108 0.000 0.994 195 D CA 1.676 55.640 54.000 -0.060 0.000 0.830 195 D CB -0.248 40.536 40.800 -0.027 0.000 0.959 195 D HN 0.346 nan 8.370 nan 0.000 0.452 196 A N 0.816 123.581 122.820 -0.092 0.000 1.933 196 A HA -0.027 4.293 4.320 0.001 0.000 0.218 196 A C 2.279 179.576 177.584 -0.479 0.000 1.175 196 A CA 2.130 54.100 52.037 -0.112 0.000 0.628 196 A CB -0.620 18.452 19.000 0.120 0.000 0.814 196 A HN 0.240 nan 8.150 nan 0.000 0.444 197 A N -0.052 122.261 122.820 -0.845 0.000 1.873 197 A HA -0.136 4.184 4.320 0.001 0.000 0.215 197 A C 2.111 179.352 177.584 -0.571 0.000 1.186 197 A CA 1.734 52.955 52.037 -1.361 0.000 0.616 197 A CB -0.415 18.013 19.000 -0.953 0.000 0.823 197 A HN 0.526 nan 8.150 nan 0.000 0.442 198 K N -0.247 119.961 120.400 -0.319 0.000 2.057 198 K HA -0.055 4.266 4.320 0.001 0.000 0.207 198 K C 2.268 178.780 176.600 -0.146 0.000 1.049 198 K CA 1.119 57.301 56.287 -0.175 0.000 0.931 198 K CB -0.322 32.112 32.500 -0.110 0.000 0.714 198 K HN 0.435 nan 8.250 nan 0.000 0.440 199 A N 1.303 124.035 122.820 -0.147 0.000 1.933 199 A HA -0.077 4.243 4.320 0.001 0.000 0.218 199 A C 2.227 179.756 177.584 -0.091 0.000 1.175 199 A CA 1.808 53.788 52.037 -0.095 0.000 0.628 199 A CB -0.457 18.501 19.000 -0.070 0.000 0.814 199 A HN 0.332 nan 8.150 nan 0.000 0.444 200 A N -1.550 121.189 122.820 -0.135 0.000 2.218 200 A HA 0.187 4.507 4.320 0.001 0.000 0.209 200 A C 0.925 178.453 177.584 -0.092 0.000 1.168 200 A CA 0.765 52.750 52.037 -0.087 0.000 0.804 200 A CB -0.731 18.250 19.000 -0.031 0.000 0.834 200 A HN 0.773 nan 8.150 nan 0.000 0.482 201 N N -1.214 117.416 118.700 -0.117 0.000 2.754 201 N HA -0.143 4.598 4.740 0.001 0.000 0.248 201 N C -0.916 174.558 175.510 -0.060 0.000 1.093 201 N CA 0.429 53.434 53.050 -0.075 0.000 0.699 201 N CB -0.501 37.961 38.487 -0.041 0.000 1.016 201 N HN 0.267 nan 8.380 nan 0.000 0.552 202 K N 0.965 121.304 120.400 -0.102 0.000 2.281 202 K HA 0.416 4.736 4.320 0.001 0.000 0.242 202 K C -0.196 176.495 176.600 0.152 0.000 0.971 202 K CA -0.516 55.757 56.287 -0.023 0.000 0.834 202 K CB 1.325 33.823 32.500 -0.004 0.000 1.181 202 K HN 0.121 nan 8.250 nan 0.000 0.435 203 K N 1.041 121.742 120.400 0.502 0.000 2.218 203 K HA 0.324 4.644 4.320 0.001 0.000 0.276 203 K C -0.378 176.487 176.600 0.442 0.000 1.022 203 K CA -0.766 55.742 56.287 0.369 0.000 0.946 203 K CB 0.623 33.292 32.500 0.281 0.000 1.000 203 K HN 0.179 nan 8.250 nan 0.000 0.468 204 L N 3.960 125.380 121.223 0.327 0.000 2.343 204 L HA 0.455 4.796 4.340 0.001 0.000 0.278 204 L C -1.134 175.885 176.870 0.247 0.000 0.996 204 L CA -0.253 54.818 54.840 0.386 0.000 0.831 204 L CB 1.391 43.679 42.059 0.382 0.000 1.232 204 L HN 0.707 nan 8.230 nan 0.000 0.413 205 M N 5.270 124.994 119.600 0.206 0.000 2.393 205 M HA 0.571 5.051 4.480 0.001 0.000 0.316 205 M C -1.460 174.906 176.300 0.110 0.000 1.087 205 M CA -0.650 54.748 55.300 0.165 0.000 0.937 205 M CB 1.464 34.146 32.600 0.136 0.000 1.668 205 M HN 0.420 nan 8.290 nan 0.000 0.438 206 I N 3.126 123.780 120.570 0.140 0.000 2.428 206 I HA 0.305 4.476 4.170 0.001 0.000 0.296 206 I C 1.148 177.245 176.117 -0.034 0.000 0.985 206 I CA -0.493 60.829 61.300 0.038 0.000 1.260 206 I CB 1.138 39.184 38.000 0.077 0.000 1.389 206 I HN 0.926 nan 8.210 nan 0.000 0.484 207 G N 5.789 114.504 108.800 -0.141 0.000 3.090 207 G HA2 0.002 3.962 3.960 0.001 0.000 0.259 207 G HA3 0.002 3.962 3.960 0.001 0.000 0.259 207 G C -0.334 174.482 174.900 -0.139 0.000 0.797 207 G CA -0.060 45.001 45.100 -0.065 0.000 2.032 207 G HN 0.447 nan 8.290 nan 0.000 0.614 208 Y N 1.019 121.309 120.300 -0.017 0.000 2.714 208 Y HA 0.147 4.697 4.550 0.001 0.000 0.333 208 Y C 2.105 177.994 175.900 -0.018 0.000 1.220 208 Y CA -1.033 56.947 58.100 -0.199 0.000 1.513 208 Y CB 0.352 38.317 38.460 -0.825 0.000 1.435 208 Y HN 0.564 nan 8.280 nan 0.000 0.489 209 R N -1.187 119.453 120.500 0.234 0.000 2.139 209 R HA -0.181 4.159 4.340 0.001 0.000 0.243 209 R C 1.361 177.772 176.300 0.185 0.000 1.145 209 R CA 1.926 58.160 56.100 0.223 0.000 0.976 209 R CB -1.228 29.128 30.300 0.094 0.000 0.866 209 R HN 0.505 nan 8.270 nan 0.000 0.449 210 C N 0.895 120.315 119.300 0.200 0.000 2.430 210 C HA -0.006 4.454 4.460 0.001 0.000 0.288 210 C C 1.824 176.807 174.990 -0.012 0.000 1.448 210 C CA 0.395 59.509 59.018 0.160 0.000 1.784 210 C CB -1.562 26.400 27.740 0.371 0.000 1.776 210 C HN 0.551 nan 8.230 nan 0.000 0.547 211 H N -2.257 116.629 119.070 -0.307 0.000 2.556 211 H HA -0.014 4.542 4.556 0.001 0.000 0.268 211 H C 0.308 174.954 175.328 -1.138 0.000 0.996 211 H CA 0.710 56.268 56.048 -0.816 0.000 1.157 211 H CB 0.173 29.357 29.762 -0.965 0.000 1.355 211 H HN 0.615 nan 8.280 nan 0.000 0.597 212 Y N -0.638 119.650 120.300 -0.021 0.000 2.809 212 Y HA 0.137 4.687 4.550 0.001 0.000 0.251 212 Y C -0.444 175.422 175.900 -0.058 0.000 1.136 212 Y CA -0.839 57.227 58.100 -0.057 0.000 1.185 212 Y CB 0.408 38.826 38.460 -0.070 0.000 1.260 212 Y HN 0.017 nan 8.280 nan 0.000 0.576 213 D N 1.116 121.525 120.400 0.015 0.000 2.274 213 D HA 0.270 4.910 4.640 0.001 0.000 0.239 213 D C -1.921 174.381 176.300 0.004 0.000 1.104 213 D CA -2.150 51.850 54.000 0.001 0.000 0.840 213 D CB 1.838 42.636 40.800 -0.003 0.000 1.100 213 D HN -0.127 nan 8.370 nan 0.000 0.477 214 P HA -0.229 nan 4.420 nan 0.000 0.215 214 P C 1.405 178.718 177.300 0.022 0.000 1.163 214 P CA 1.407 64.521 63.100 0.023 0.000 0.894 214 P CB 0.089 31.809 31.700 0.034 0.000 0.791 215 M N -1.527 118.090 119.600 0.028 0.000 2.175 215 M HA -0.101 4.380 4.480 0.001 0.000 0.264 215 M C 1.762 178.092 176.300 0.049 0.000 1.063 215 M CA 1.424 56.745 55.300 0.034 0.000 1.119 215 M CB -1.885 30.734 32.600 0.032 0.000 1.377 215 M HN 0.035 nan 8.290 nan 0.000 0.415 216 N N -0.020 118.713 118.700 0.056 0.000 2.188 216 N HA -0.109 4.631 4.740 0.001 0.000 0.184 216 N C 1.686 177.221 175.510 0.042 0.000 1.018 216 N CA 0.898 54.008 53.050 0.099 0.000 0.858 216 N CB 0.019 38.568 38.487 0.104 0.000 0.989 216 N HN 0.252 nan 8.380 nan 0.000 0.426 217 R N 1.128 121.618 120.500 -0.017 0.000 2.115 217 R HA 0.062 4.402 4.340 0.001 0.000 0.230 217 R C 2.038 178.338 176.300 0.000 0.000 1.111 217 R CA 0.634 56.710 56.100 -0.039 0.000 0.976 217 R CB -0.997 29.273 30.300 -0.050 0.000 0.870 217 R HN 0.201 nan 8.270 nan 0.000 0.445 218 A N 1.212 124.042 122.820 0.017 0.000 1.930 218 A HA -0.009 4.311 4.320 0.001 0.000 0.217 218 A C 2.374 179.977 177.584 0.031 0.000 1.175 218 A CA 1.664 53.714 52.037 0.022 0.000 0.627 218 A CB -0.536 18.479 19.000 0.025 0.000 0.815 218 A HN 0.308 nan 8.150 nan 0.000 0.443 219 A N -0.505 122.346 122.820 0.052 0.000 1.877 219 A HA -0.016 4.304 4.320 0.001 0.000 0.216 219 A C 2.221 179.840 177.584 0.059 0.000 1.186 219 A CA 1.804 53.881 52.037 0.066 0.000 0.620 219 A CB -0.978 18.090 19.000 0.113 0.000 0.822 219 A HN 0.388 nan 8.150 nan 0.000 0.443 220 V N 0.353 120.311 119.914 0.072 0.000 2.343 220 V HA -0.274 3.846 4.120 0.001 0.000 0.247 220 V C 2.554 178.661 176.094 0.022 0.000 1.051 220 V CA 2.411 64.746 62.300 0.058 0.000 1.036 220 V CB -0.649 31.205 31.823 0.051 0.000 0.654 220 V HN 0.704 nan 8.190 nan 0.000 0.451 221 K N 0.535 120.943 120.400 0.014 0.000 2.026 221 K HA -0.203 4.117 4.320 0.001 0.000 0.208 221 K C 2.174 178.777 176.600 0.004 0.000 1.048 221 K CA 2.006 58.297 56.287 0.006 0.000 0.929 221 K CB -0.262 32.241 32.500 0.005 0.000 0.713 221 K HN 0.525 nan 8.250 nan 0.000 0.439 222 L N -0.594 120.632 121.223 0.006 0.000 2.201 222 L HA -0.029 4.311 4.340 0.001 0.000 0.212 222 L C 1.945 178.811 176.870 -0.006 0.000 1.105 222 L CA 1.427 56.267 54.840 0.001 0.000 0.775 222 L CB -0.423 41.638 42.059 0.004 0.000 0.913 222 L HN 0.111 nan 8.230 nan 0.000 0.440 223 I N -0.508 120.058 120.570 -0.007 0.000 2.286 223 I HA -0.131 4.040 4.170 0.001 0.000 0.245 223 I C 2.535 178.637 176.117 -0.025 0.000 1.104 223 I CA 0.732 62.019 61.300 -0.022 0.000 1.397 223 I CB -0.326 37.655 38.000 -0.032 0.000 1.072 223 I HN 0.259 nan 8.210 nan 0.000 0.417 224 R N 0.993 121.483 120.500 -0.016 0.000 2.189 224 R HA -0.093 4.247 4.340 0.001 0.000 0.223 224 R C 1.539 177.832 176.300 -0.012 0.000 1.092 224 R CA 0.849 56.941 56.100 -0.014 0.000 0.989 224 R CB -0.508 29.790 30.300 -0.003 0.000 0.876 224 R HN 0.512 nan 8.270 nan 0.000 0.457 225 E N 0.451 120.644 120.200 -0.011 0.000 2.502 225 E HA -0.053 4.297 4.350 0.001 0.000 0.194 225 E C -0.084 176.508 176.600 -0.014 0.000 1.062 225 E CA -0.177 56.217 56.400 -0.010 0.000 0.867 225 E CB -0.123 29.573 29.700 -0.008 0.000 0.888 225 E HN 0.158 nan 8.360 nan 0.000 0.510 226 N N 0.868 119.557 118.700 -0.018 0.000 2.776 226 N HA -0.241 4.500 4.740 0.001 0.000 0.249 226 N C 0.388 175.885 175.510 -0.021 0.000 1.111 226 N CA 0.657 53.694 53.050 -0.021 0.000 0.711 226 N CB -1.109 37.366 38.487 -0.019 0.000 1.065 226 N HN 0.240 nan 8.380 nan 0.000 0.556 227 Q N -0.475 119.314 119.800 -0.019 0.000 2.369 227 Q HA 0.045 4.386 4.340 0.001 0.000 0.206 227 Q C 1.309 177.297 176.000 -0.021 0.000 0.963 227 Q CA 1.069 56.860 55.803 -0.019 0.000 0.894 227 Q CB 0.156 28.885 28.738 -0.016 0.000 0.965 227 Q HN 0.633 nan 8.270 nan 0.000 0.475 228 L N -1.277 119.932 121.223 -0.024 0.000 2.616 228 L HA 0.276 4.616 4.340 0.001 0.000 0.229 228 L C 1.014 177.867 176.870 -0.028 0.000 1.110 228 L CA 0.119 54.943 54.840 -0.025 0.000 0.884 228 L CB 0.057 42.097 42.059 -0.031 0.000 1.115 228 L HN 0.221 nan 8.230 nan 0.000 0.481 229 G N 1.447 110.230 108.800 -0.028 0.000 2.632 229 G HA2 -0.306 3.655 3.960 0.001 0.000 0.224 229 G HA3 -0.306 3.655 3.960 0.001 0.000 0.224 229 G C -0.259 174.621 174.900 -0.034 0.000 1.341 229 G CA -0.337 44.747 45.100 -0.027 0.000 0.880 229 G HN 0.198 nan 8.290 nan 0.000 0.566 230 K N 0.311 120.692 120.400 -0.032 0.000 2.416 230 K HA 0.387 4.707 4.320 0.001 0.000 0.283 230 K C 0.672 177.244 176.600 -0.047 0.000 1.037 230 K CA -0.342 55.923 56.287 -0.038 0.000 0.995 230 K CB -0.125 32.358 32.500 -0.029 0.000 0.938 230 K HN 0.451 nan 8.250 nan 0.000 0.475 231 L N 3.950 125.134 121.223 -0.066 0.000 2.367 231 L HA 0.216 4.556 4.340 0.001 0.000 0.275 231 L C 1.262 178.084 176.870 -0.081 0.000 1.129 231 L CA -0.081 54.706 54.840 -0.088 0.000 0.839 231 L CB 1.123 43.103 42.059 -0.132 0.000 1.133 231 L HN 0.988 nan 8.230 nan 0.000 0.453 232 G N 2.914 111.673 108.800 -0.069 0.000 2.663 232 G HA2 0.259 4.219 3.960 0.001 0.000 0.200 232 G HA3 0.259 4.219 3.960 0.001 0.000 0.200 232 G C -0.170 174.707 174.900 -0.039 0.000 1.114 232 G CA 0.041 45.112 45.100 -0.047 0.000 0.861 232 G HN 0.433 nan 8.290 nan 0.000 0.702 233 M N 1.745 121.315 119.600 -0.050 0.000 2.206 233 M HA 0.619 5.100 4.480 0.001 0.000 0.272 233 M C -1.848 174.411 176.300 -0.068 0.000 1.012 233 M CA -0.599 54.685 55.300 -0.026 0.000 0.986 233 M CB 2.145 34.755 32.600 0.017 0.000 1.740 233 M HN -0.178 nan 8.290 nan 0.000 0.472 234 V N 3.634 123.485 119.914 -0.105 0.000 2.581 234 V HA 0.827 4.948 4.120 0.001 0.000 0.303 234 V C -0.323 175.619 176.094 -0.253 0.000 1.041 234 V CA -0.449 61.745 62.300 -0.177 0.000 0.907 234 V CB 2.232 33.907 31.823 -0.247 0.000 0.994 234 V HN 0.870 nan 8.190 nan 0.000 0.442 235 T N 2.702 117.079 114.554 -0.295 0.000 2.881 235 T HA 0.681 5.031 4.350 0.001 0.000 0.290 235 T C -0.274 174.267 174.700 -0.265 0.000 1.000 235 T CA -0.588 61.222 62.100 -0.484 0.000 0.978 235 T CB 1.701 70.291 68.868 -0.463 0.000 0.997 235 T HN 0.937 nan 8.240 nan 0.000 0.443 236 T N -0.086 114.298 114.554 -0.283 0.000 2.909 236 T HA 0.768 5.118 4.350 0.001 0.000 0.299 236 T C -1.848 172.828 174.700 -0.040 0.000 1.073 236 T CA -0.826 61.254 62.100 -0.034 0.000 0.999 236 T CB 2.262 71.047 68.868 -0.138 0.000 1.098 236 T HN 0.384 nan 8.240 nan 0.000 0.477 237 D N 1.836 122.318 120.400 0.135 0.000 2.970 237 D HA 0.373 5.014 4.640 0.001 0.000 0.230 237 D C -1.181 175.199 176.300 0.133 0.000 1.276 237 D CA -0.533 53.506 54.000 0.065 0.000 0.910 237 D CB 2.013 42.818 40.800 0.008 0.000 1.590 237 D HN 0.562 nan 8.370 nan 0.000 0.551 238 N N 1.012 119.798 118.700 0.144 0.000 2.480 238 N HA 0.415 5.155 4.740 0.001 0.000 0.289 238 N C -1.291 174.275 175.510 0.093 0.000 1.073 238 N CA -0.402 52.728 53.050 0.134 0.000 0.885 238 N CB 2.120 40.756 38.487 0.249 0.000 1.421 238 N HN 0.183 nan 8.380 nan 0.000 0.503 239 S N 0.989 116.721 115.700 0.052 0.000 2.579 239 S HA 0.593 5.063 4.470 0.001 0.000 0.272 239 S C -1.570 173.066 174.600 0.060 0.000 1.141 239 S CA -0.810 57.428 58.200 0.064 0.000 0.843 239 S CB 2.917 66.148 63.200 0.052 0.000 1.122 239 S HN 0.423 nan 8.310 nan 0.000 0.468 240 D N 0.752 121.217 120.400 0.108 0.000 2.787 240 D HA 0.188 4.829 4.640 0.001 0.000 0.215 240 D C -1.182 175.195 176.300 0.128 0.000 1.246 240 D CA -0.326 53.727 54.000 0.087 0.000 0.798 240 D CB 2.160 42.995 40.800 0.059 0.000 1.649 240 D HN 0.317 nan 8.370 nan 0.000 0.507 241 V N 2.961 122.923 119.914 0.081 0.000 2.485 241 V HA 0.024 4.144 4.120 0.001 0.000 0.287 241 V C 0.907 177.020 176.094 0.033 0.000 1.022 241 V CA 0.118 62.466 62.300 0.081 0.000 1.067 241 V CB 0.539 32.392 31.823 0.051 0.000 0.967 241 V HN 0.512 nan 8.190 nan 0.000 0.479 242 M N 5.565 125.183 119.600 0.029 0.000 2.217 242 M HA 0.256 4.736 4.480 0.001 0.000 0.352 242 M C -0.382 175.844 176.300 -0.124 0.000 1.376 242 M CA 0.063 55.279 55.300 -0.139 0.000 1.107 242 M CB 0.339 32.801 32.600 -0.229 0.000 1.723 242 M HN 0.648 nan 8.290 nan 0.000 0.461 243 D N 4.146 124.458 120.400 -0.146 0.000 2.454 243 D HA 0.145 4.786 4.640 0.001 0.000 0.247 243 D C 0.586 176.799 176.300 -0.145 0.000 1.129 243 D CA -0.155 53.774 54.000 -0.118 0.000 0.877 243 D CB 0.957 41.712 40.800 -0.076 0.000 1.082 243 D HN 0.751 nan 8.370 nan 0.000 0.537 244 Q N 2.746 122.450 119.800 -0.161 0.000 2.439 244 Q HA -0.126 4.214 4.340 0.001 0.000 0.211 244 Q C -0.039 175.896 176.000 -0.109 0.000 0.978 244 Q CA 0.846 56.555 55.803 -0.158 0.000 0.897 244 Q CB -0.004 28.632 28.738 -0.169 0.000 0.956 244 Q HN 0.337 nan 8.270 nan 0.000 0.483 245 N N 1.258 119.907 118.700 -0.085 0.000 2.412 245 N HA -0.025 4.716 4.740 0.001 0.000 0.184 245 N C -0.358 175.124 175.510 -0.046 0.000 1.101 245 N CA 0.261 53.277 53.050 -0.057 0.000 0.881 245 N CB 0.143 38.603 38.487 -0.045 0.000 0.969 245 N HN 0.297 nan 8.380 nan 0.000 0.459 246 D N 1.405 121.769 120.400 -0.060 0.000 2.325 246 D HA 0.124 4.765 4.640 0.001 0.000 0.251 246 D C -1.639 174.635 176.300 -0.044 0.000 1.196 246 D CA -2.027 51.946 54.000 -0.045 0.000 0.866 246 D CB 1.813 42.578 40.800 -0.058 0.000 1.101 246 D HN -0.051 nan 8.370 nan 0.000 0.476 247 P HA -0.162 nan 4.420 nan 0.000 0.216 247 P C 0.915 178.240 177.300 0.042 0.000 1.150 247 P CA 1.712 64.826 63.100 0.023 0.000 0.843 247 P CB 0.208 31.935 31.700 0.045 0.000 0.787 248 A N -0.684 122.156 122.820 0.033 0.000 2.015 248 A HA -0.198 4.123 4.320 0.001 0.000 0.219 248 A C 2.078 179.511 177.584 -0.252 0.000 1.163 248 A CA 1.346 53.413 52.037 0.049 0.000 0.646 248 A CB -0.876 18.175 19.000 0.084 0.000 0.806 248 A HN 0.136 nan 8.150 nan 0.000 0.448 249 Q N -0.419 119.222 119.800 -0.265 0.000 2.398 249 Q HA -0.044 4.297 4.340 0.001 0.000 0.204 249 Q C 1.855 177.610 176.000 -0.409 0.000 0.932 249 Q CA 0.838 56.391 55.803 -0.417 0.000 0.916 249 Q CB -0.300 28.255 28.738 -0.305 0.000 1.024 249 Q HN 0.817 nan 8.270 nan 0.000 0.504 250 Q N 0.112 119.770 119.800 -0.236 0.000 2.135 250 Q HA -0.141 4.199 4.340 0.001 0.000 0.204 250 Q C 1.905 177.866 176.000 -0.064 0.000 0.981 250 Q CA 1.522 57.251 55.803 -0.123 0.000 0.856 250 Q CB -0.233 28.490 28.738 -0.025 0.000 0.902 250 Q HN 0.635 nan 8.270 nan 0.000 0.425 251 W N 0.169 121.456 121.300 -0.022 0.000 2.678 251 W HA 0.061 4.721 4.660 0.001 0.000 0.256 251 W C 0.995 177.511 176.519 -0.005 0.000 1.280 251 W CA 0.038 57.374 57.345 -0.016 0.000 1.345 251 W CB -0.332 29.118 29.460 -0.015 0.000 1.118 251 W HN 0.015 nan 8.180 nan 0.000 0.629 252 R N 1.042 121.153 120.500 -0.649 0.000 2.235 252 R HA 0.027 4.368 4.340 0.001 0.000 0.213 252 R C 2.078 178.286 176.300 -0.154 0.000 1.059 252 R CA 0.869 56.628 56.100 -0.568 0.000 0.997 252 R CB -0.207 29.606 30.300 -0.811 0.000 0.884 252 R HN 0.286 nan 8.270 nan 0.000 0.462 253 L N 0.247 121.393 121.223 -0.127 0.000 2.592 253 L HA 0.115 4.456 4.340 0.001 0.000 0.227 253 L C 0.382 177.261 176.870 0.016 0.000 1.127 253 L CA 0.113 54.925 54.840 -0.047 0.000 0.884 253 L CB 0.036 42.029 42.059 -0.110 0.000 1.065 253 L HN -0.065 nan 8.230 nan 0.000 0.457 254 R N 0.871 121.404 120.500 0.054 0.000 2.215 254 R HA 0.175 4.515 4.340 0.001 0.000 0.336 254 R C 0.925 177.281 176.300 0.093 0.000 0.996 254 R CA -0.186 55.958 56.100 0.073 0.000 0.847 254 R CB 1.325 31.683 30.300 0.096 0.000 1.127 254 R HN 0.112 nan 8.270 nan 0.000 0.465 255 R N 2.372 122.906 120.500 0.057 0.000 2.117 255 R HA -0.211 4.129 4.340 0.001 0.000 0.243 255 R C 1.536 177.865 176.300 0.048 0.000 1.143 255 R CA 2.065 58.191 56.100 0.044 0.000 0.968 255 R CB 0.138 30.439 30.300 0.002 0.000 0.863 255 R HN 0.668 nan 8.270 nan 0.000 0.444 256 E N 0.025 120.250 120.200 0.041 0.000 2.110 256 E HA -0.187 4.163 4.350 0.001 0.000 0.193 256 E C 1.786 178.408 176.600 0.037 0.000 0.988 256 E CA 1.187 57.604 56.400 0.029 0.000 0.804 256 E CB 0.048 29.760 29.700 0.019 0.000 0.745 256 E HN 0.427 nan 8.360 nan 0.000 0.458 257 L N -0.447 120.826 121.223 0.083 0.000 2.253 257 L HA 0.126 4.466 4.340 0.001 0.000 0.205 257 L C 2.342 179.321 176.870 0.182 0.000 1.078 257 L CA 0.801 55.696 54.840 0.093 0.000 0.805 257 L CB -0.003 42.156 42.059 0.166 0.000 0.963 257 L HN 0.138 nan 8.230 nan 0.000 0.459 258 A N -0.893 122.107 122.820 0.300 0.000 1.935 258 A HA 0.265 4.585 4.320 0.001 0.000 0.214 258 A C 1.950 179.654 177.584 0.200 0.000 1.178 258 A CA 1.115 53.381 52.037 0.381 0.000 0.640 258 A CB -0.407 18.773 19.000 0.300 0.000 0.825 258 A HN 0.462 nan 8.150 nan 0.000 0.447 259 G N -2.694 106.177 108.800 0.118 0.000 2.253 259 G HA2 0.227 4.187 3.960 0.001 0.000 0.251 259 G HA3 0.227 4.187 3.960 0.001 0.000 0.251 259 G C 0.997 175.952 174.900 0.090 0.000 0.998 259 G CA 0.606 45.755 45.100 0.080 0.000 0.621 259 G HN 2.143 nan 8.290 nan 0.000 0.524 260 G N -1.930 106.935 108.800 0.109 0.000 2.320 260 G HA2 0.664 4.624 3.960 0.001 0.000 0.296 260 G HA3 0.664 4.624 3.960 0.001 0.000 0.296 260 G C 0.367 175.348 174.900 0.136 0.000 1.306 260 G CA 0.837 45.984 45.100 0.080 0.000 0.836 260 G HN 1.449 nan 8.290 nan 0.000 0.517 261 G N -0.663 108.208 108.800 0.118 0.000 3.137 261 G HA2 0.478 4.438 3.960 0.001 0.000 0.163 261 G HA3 0.478 4.438 3.960 0.001 0.000 0.163 261 G C 1.937 176.767 174.900 -0.117 0.000 1.602 261 G CA 1.604 46.768 45.100 0.108 0.000 1.067 261 G HN 1.808 nan 8.290 nan 0.000 0.568 262 S N -0.544 114.779 115.700 -0.627 0.000 2.402 262 S HA -0.176 4.294 4.470 0.001 0.000 0.233 262 S C 2.357 176.793 174.600 -0.274 0.000 1.030 262 S CA 1.747 59.417 58.200 -0.883 0.000 1.003 262 S CB -0.393 62.272 63.200 -0.893 0.000 0.813 262 S HN 0.410 nan 8.310 nan 0.000 0.477 263 L N 1.048 122.193 121.223 -0.130 0.000 2.017 263 L HA 0.085 4.425 4.340 0.001 0.000 0.208 263 L C 2.548 179.329 176.870 -0.149 0.000 1.073 263 L CA 1.903 56.633 54.840 -0.185 0.000 0.745 263 L CB -0.811 41.044 42.059 -0.340 0.000 0.894 263 L HN 0.255 nan 8.230 nan 0.000 0.432 264 M N -0.828 118.756 119.600 -0.026 0.000 2.159 264 M HA -0.191 4.289 4.480 0.001 0.000 0.263 264 M C 1.970 178.301 176.300 0.052 0.000 1.063 264 M CA 1.825 57.139 55.300 0.023 0.000 1.110 264 M CB -1.109 31.570 32.600 0.132 0.000 1.374 264 M HN 0.406 nan 8.290 nan 0.000 0.411 265 D N 0.141 120.590 120.400 0.082 0.000 2.110 265 D HA -0.031 4.609 4.640 0.001 0.000 0.202 265 D C 1.770 178.184 176.300 0.191 0.000 0.975 265 D CA 1.185 55.278 54.000 0.154 0.000 0.839 265 D CB 0.287 41.236 40.800 0.248 0.000 0.996 265 D HN 0.481 nan 8.370 nan 0.000 0.464 266 I N -4.538 116.136 120.570 0.174 0.000 4.624 266 I HA 0.463 4.634 4.170 0.001 0.000 0.327 266 I C 1.963 178.276 176.117 0.326 0.000 1.295 266 I CA 0.064 61.568 61.300 0.339 0.000 1.267 266 I CB 0.144 38.297 38.000 0.254 0.000 1.249 266 I HN -0.022 nan 8.210 nan 0.000 0.440 267 G N 2.302 111.194 108.800 0.155 0.000 2.448 267 G HA2 -0.183 3.777 3.960 0.001 0.000 0.219 267 G HA3 -0.183 3.777 3.960 0.001 0.000 0.219 267 G C 1.582 176.527 174.900 0.074 0.000 1.127 267 G CA 0.887 46.105 45.100 0.197 0.000 0.766 267 G HN 0.502 nan 8.290 nan 0.000 0.552 268 I N -0.829 119.726 120.570 -0.025 0.000 2.423 268 I HA -0.202 3.969 4.170 0.001 0.000 0.254 268 I C 2.217 178.333 176.117 -0.003 0.000 1.151 268 I CA 1.084 62.329 61.300 -0.091 0.000 1.421 268 I CB 0.030 37.960 38.000 -0.116 0.000 1.079 268 I HN 0.251 nan 8.210 nan 0.000 0.431 269 Y N 0.623 121.046 120.300 0.205 0.000 2.200 269 Y HA -0.090 4.460 4.550 0.001 0.000 0.290 269 Y C 2.579 178.645 175.900 0.277 0.000 1.137 269 Y CA 1.596 59.885 58.100 0.314 0.000 1.163 269 Y CB -1.032 37.644 38.460 0.359 0.000 0.988 269 Y HN 0.179 nan 8.280 nan 0.000 0.518 270 G N -0.364 108.685 108.800 0.415 0.000 2.402 270 G HA2 -0.229 3.732 3.960 0.001 0.000 0.216 270 G HA3 -0.229 3.732 3.960 0.001 0.000 0.216 270 G C 1.630 176.537 174.900 0.013 0.000 1.162 270 G CA 0.959 46.133 45.100 0.124 0.000 0.777 270 G HN 0.312 nan 8.290 nan 0.000 0.539 271 L N 1.215 122.509 121.223 0.119 0.000 1.976 271 L HA -0.025 4.316 4.340 0.001 0.000 0.209 271 L C 2.296 179.129 176.870 -0.061 0.000 1.071 271 L CA 2.366 57.208 54.840 0.004 0.000 0.746 271 L CB -0.828 41.104 42.059 -0.211 0.000 0.890 271 L HN 0.259 nan 8.230 nan 0.000 0.432 272 N N -0.344 118.327 118.700 -0.048 0.000 2.166 272 N HA -0.167 4.573 4.740 0.001 0.000 0.186 272 N C 1.783 177.158 175.510 -0.224 0.000 1.019 272 N CA 1.485 54.520 53.050 -0.026 0.000 0.856 272 N CB -0.245 38.267 38.487 0.042 0.000 0.993 272 N HN 0.552 nan 8.380 nan 0.000 0.426 273 G N -0.278 108.270 108.800 -0.419 0.000 2.402 273 G HA2 -0.187 3.773 3.960 0.001 0.000 0.216 273 G HA3 -0.187 3.773 3.960 0.001 0.000 0.216 273 G C 1.517 175.797 174.900 -1.034 0.000 1.162 273 G CA 1.304 45.723 45.100 -1.136 0.000 0.777 273 G HN 0.342 nan 8.290 nan 0.000 0.539 274 T N 0.600 114.770 114.554 -0.639 0.000 2.788 274 T HA -0.081 4.270 4.350 0.001 0.000 0.268 274 T C 2.490 176.939 174.700 -0.419 0.000 1.044 274 T CA 1.136 62.955 62.100 -0.468 0.000 1.139 274 T CB -0.108 68.638 68.868 -0.203 0.000 0.867 274 T HN 0.280 nan 8.240 nan 0.000 0.454 275 R N 0.360 120.693 120.500 -0.278 0.000 2.066 275 R HA -0.065 4.275 4.340 0.001 0.000 0.232 275 R C 2.452 178.527 176.300 -0.375 0.000 1.131 275 R CA 1.669 57.673 56.100 -0.159 0.000 0.955 275 R CB -0.430 29.916 30.300 0.077 0.000 0.851 275 R HN 0.668 nan 8.270 nan 0.000 0.432 276 Y N -0.835 119.349 120.300 -0.192 0.000 2.519 276 Y HA 0.156 4.706 4.550 0.000 0.000 0.287 276 Y C 1.653 177.399 175.900 -0.257 0.000 1.128 276 Y CA 0.195 58.163 58.100 -0.220 0.000 1.282 276 Y CB -0.528 37.920 38.460 -0.019 0.000 1.027 276 Y HN -0.097 nan 8.280 nan 0.000 0.551 277 L N -0.092 120.945 121.223 -0.310 0.000 2.095 277 L HA -0.048 4.292 4.340 0.001 0.000 0.204 277 L C 2.169 178.879 176.870 -0.266 0.000 1.080 277 L CA 0.933 55.652 54.840 -0.202 0.000 0.759 277 L CB -0.311 41.580 42.059 -0.280 0.000 0.914 277 L HN 0.274 nan 8.230 nan 0.000 0.439 278 L N -0.512 120.464 121.223 -0.412 0.000 2.341 278 L HA 0.090 4.430 4.340 0.001 0.000 0.214 278 L C 1.366 177.987 176.870 -0.415 0.000 1.115 278 L CA 0.604 55.179 54.840 -0.442 0.000 0.820 278 L CB -0.502 41.138 42.059 -0.698 0.000 0.944 278 L HN 0.490 nan 8.230 nan 0.000 0.452 279 G N 1.337 109.780 108.800 -0.595 0.000 2.221 279 G HA2 -0.265 3.695 3.960 0.001 0.000 0.265 279 G HA3 -0.265 3.695 3.960 0.001 0.000 0.265 279 G C 0.005 174.514 174.900 -0.651 0.000 1.041 279 G CA 0.726 45.337 45.100 -0.815 0.000 0.807 279 G HN 0.588 nan 8.290 nan 0.000 0.502 280 E N -1.876 118.001 120.200 -0.537 0.000 2.447 280 E HA 0.698 5.048 4.350 0.001 0.000 0.279 280 E C -1.255 175.479 176.600 0.223 0.000 1.053 280 E CA -1.304 55.079 56.400 -0.029 0.000 0.840 280 E CB 0.939 30.671 29.700 0.054 0.000 1.409 280 E HN -0.010 nan 8.360 nan 0.000 0.461 281 E N 1.057 121.437 120.200 0.299 0.000 2.202 281 E HA 0.398 4.749 4.350 0.001 0.000 0.272 281 E C -2.309 174.211 176.600 -0.132 0.000 0.951 281 E CA -2.273 54.248 56.400 0.202 0.000 0.813 281 E CB 1.457 31.261 29.700 0.173 0.000 1.151 281 E HN 0.342 nan 8.360 nan 0.000 0.398 282 P HA 0.192 nan 4.420 nan 0.000 0.275 282 P C 0.621 177.561 177.300 -0.600 0.000 1.228 282 P CA -0.056 62.400 63.100 -1.074 0.000 0.786 282 P CB 0.798 31.896 31.700 -1.002 0.000 0.927 283 I N -1.126 119.149 120.570 -0.491 0.000 4.070 283 I HA 0.318 4.488 4.170 0.001 0.000 0.328 283 I C 0.392 176.316 176.117 -0.322 0.000 1.298 283 I CA -0.031 61.055 61.300 -0.356 0.000 1.173 283 I CB 0.029 37.898 38.000 -0.218 0.000 1.051 283 I HN 0.354 nan 8.210 nan 0.000 0.409 284 E N 1.558 121.567 120.200 -0.318 0.000 2.380 284 E HA 0.574 4.925 4.350 0.001 0.000 0.281 284 E C -1.243 175.244 176.600 -0.189 0.000 0.999 284 E CA -0.993 55.275 56.400 -0.221 0.000 0.800 284 E CB 2.395 32.012 29.700 -0.139 0.000 1.228 284 E HN 0.034 nan 8.360 nan 0.000 0.436 285 V N -0.768 119.075 119.914 -0.119 0.000 3.078 285 V HA 0.832 4.952 4.120 0.001 0.000 0.311 285 V C -0.919 175.180 176.094 0.007 0.000 1.138 285 V CA -0.959 61.312 62.300 -0.048 0.000 1.007 285 V CB 1.969 33.765 31.823 -0.046 0.000 1.045 285 V HN 0.832 nan 8.190 nan 0.000 0.432 286 R N 1.446 121.980 120.500 0.057 0.000 2.673 286 R HA 0.944 5.284 4.340 0.001 0.000 0.281 286 R C -0.787 175.595 176.300 0.138 0.000 0.991 286 R CA -0.196 55.950 56.100 0.076 0.000 0.896 286 R CB 2.378 32.709 30.300 0.053 0.000 1.201 286 R HN 1.337 nan 8.270 nan 0.000 0.457 287 A N 1.472 124.387 122.820 0.158 0.000 2.599 287 A HA 0.705 5.025 4.320 0.001 0.000 0.290 287 A C -2.231 175.515 177.584 0.270 0.000 1.101 287 A CA -0.576 51.595 52.037 0.222 0.000 0.674 287 A CB 1.828 20.968 19.000 0.233 0.000 1.277 287 A HN 0.647 nan 8.150 nan 0.000 0.419 288 Y N -0.373 120.005 120.300 0.129 0.000 2.519 288 Y HA 0.690 5.241 4.550 0.000 0.000 0.336 288 Y C -0.632 175.350 175.900 0.136 0.000 1.089 288 Y CA 0.068 58.234 58.100 0.111 0.000 1.025 288 Y CB 1.927 40.432 38.460 0.076 0.000 1.318 288 Y HN 1.091 nan 8.280 nan 0.000 0.452 289 T N 4.819 118.940 114.554 -0.720 0.000 2.903 289 T HA 0.645 4.995 4.350 0.001 0.000 0.299 289 T C -2.506 171.777 174.700 -0.694 0.000 1.093 289 T CA -0.347 61.441 62.100 -0.520 0.000 1.002 289 T CB 1.089 69.852 68.868 -0.174 0.000 1.127 289 T HN 0.629 nan 8.240 nan 0.000 0.488 290 Y N 1.451 121.464 120.300 -0.478 0.000 2.519 290 Y HA 0.633 5.183 4.550 0.001 0.000 0.336 290 Y C -1.413 174.382 175.900 -0.174 0.000 1.089 290 Y CA -0.538 57.391 58.100 -0.285 0.000 1.025 290 Y CB 1.976 40.336 38.460 -0.165 0.000 1.318 290 Y HN 0.680 nan 8.280 nan 0.000 0.452 291 S N 4.150 119.204 115.700 -1.078 0.000 2.546 291 S HA 0.175 4.646 4.470 0.001 0.000 0.272 291 S C -1.820 172.303 174.600 -0.795 0.000 1.140 291 S CA -0.918 56.835 58.200 -0.746 0.000 0.920 291 S CB 1.535 64.508 63.200 -0.377 0.000 1.083 291 S HN 0.727 nan 8.310 nan 0.000 0.476 292 D N 3.825 124.012 120.400 -0.355 0.000 2.502 292 D HA 0.025 4.666 4.640 0.001 0.000 0.249 292 D C -0.986 175.286 176.300 -0.046 0.000 1.188 292 D CA -1.228 52.715 54.000 -0.095 0.000 0.890 292 D CB 0.915 41.776 40.800 0.101 0.000 1.140 292 D HN 0.156 nan 8.370 nan 0.000 0.505 293 P HA -0.105 nan 4.420 nan 0.000 0.225 293 P C 0.341 177.650 177.300 0.016 0.000 1.148 293 P CA 0.653 63.749 63.100 -0.007 0.000 0.779 293 P CB 0.444 32.157 31.700 0.023 0.000 0.780 294 N N -0.419 118.298 118.700 0.028 0.000 2.236 294 N HA 0.001 4.741 4.740 0.001 0.000 0.196 294 N C 0.243 175.753 175.510 -0.001 0.000 1.114 294 N CA 0.222 53.282 53.050 0.017 0.000 0.859 294 N CB 0.018 38.521 38.487 0.025 0.000 0.982 294 N HN 0.158 nan 8.380 nan 0.000 0.493 295 D N 1.739 122.143 120.400 0.008 0.000 2.339 295 D HA -0.003 4.638 4.640 0.001 0.000 0.241 295 D C 1.157 177.366 176.300 -0.152 0.000 1.183 295 D CA -0.133 53.835 54.000 -0.054 0.000 0.859 295 D CB 1.101 41.919 40.800 0.031 0.000 1.067 295 D HN 0.303 nan 8.370 nan 0.000 0.484 296 E N 3.259 123.356 120.200 -0.170 0.000 2.331 296 E HA -0.219 4.132 4.350 0.001 0.000 0.199 296 E C 1.216 177.645 176.600 -0.284 0.000 1.008 296 E CA 0.844 57.138 56.400 -0.177 0.000 0.843 296 E CB 0.043 29.661 29.700 -0.137 0.000 0.761 296 E HN 0.387 nan 8.360 nan 0.000 0.507 297 R N -0.223 119.949 120.500 -0.546 0.000 2.115 297 R HA -0.006 4.334 4.340 0.001 0.000 0.226 297 R C 0.465 176.367 176.300 -0.662 0.000 1.100 297 R CA 1.013 56.645 56.100 -0.780 0.000 0.980 297 R CB -0.006 29.496 30.300 -1.330 0.000 0.875 297 R HN 0.232 nan 8.270 nan 0.000 0.445 298 F N -0.573 119.357 119.950 -0.033 0.000 2.837 298 F HA 0.193 4.720 4.527 0.001 0.000 0.298 298 F C 1.319 177.092 175.800 -0.045 0.000 1.161 298 F CA -0.752 57.231 58.000 -0.028 0.000 1.353 298 F CB 0.022 39.001 39.000 -0.035 0.000 0.951 298 F HN -0.281 nan 8.300 nan 0.000 0.508 299 V N -0.125 119.813 119.914 0.041 0.000 2.427 299 V HA -0.197 3.923 4.120 0.001 0.000 0.248 299 V C 1.768 177.876 176.094 0.022 0.000 1.051 299 V CA 2.025 64.335 62.300 0.017 0.000 1.048 299 V CB -0.255 31.559 31.823 -0.016 0.000 0.666 299 V HN 0.420 nan 8.190 nan 0.000 0.456 300 E N -0.694 119.526 120.200 0.033 0.000 2.434 300 E HA 0.178 4.528 4.350 0.001 0.000 0.207 300 E C 0.263 176.876 176.600 0.022 0.000 0.929 300 E CA 0.255 56.666 56.400 0.019 0.000 1.001 300 E CB 1.450 31.158 29.700 0.014 0.000 1.016 300 E HN 0.545 nan 8.360 nan 0.000 0.502 301 V N 0.117 120.080 119.914 0.082 0.000 2.864 301 V HA 0.383 4.503 4.120 0.001 0.000 0.314 301 V C -0.319 175.838 176.094 0.105 0.000 1.073 301 V CA -1.184 61.164 62.300 0.081 0.000 0.956 301 V CB 2.070 33.987 31.823 0.157 0.000 1.023 301 V HN 0.053 nan 8.190 nan 0.000 0.435 302 E N 2.105 122.298 120.200 -0.011 0.000 2.366 302 E HA 0.123 4.473 4.350 0.001 0.000 0.266 302 E C -0.270 176.192 176.600 -0.230 0.000 1.051 302 E CA 0.204 56.536 56.400 -0.113 0.000 0.884 302 E CB 1.761 31.393 29.700 -0.113 0.000 1.006 302 E HN 0.879 nan 8.360 nan 0.000 0.417 303 D N 2.822 122.884 120.400 -0.564 0.000 2.394 303 D HA -0.006 4.634 4.640 0.001 0.000 0.237 303 D C -0.122 175.913 176.300 -0.441 0.000 1.028 303 D CA 0.775 54.237 54.000 -0.897 0.000 0.937 303 D CB 0.400 40.224 40.800 -1.627 0.000 1.072 303 D HN 0.402 nan 8.370 nan 0.000 0.457 304 R N -0.010 120.301 120.500 -0.315 0.000 2.445 304 R HA 0.631 4.971 4.340 0.001 0.000 0.308 304 R C -0.885 175.370 176.300 -0.074 0.000 0.961 304 R CA -0.609 55.409 56.100 -0.137 0.000 0.862 304 R CB 2.445 32.709 30.300 -0.059 0.000 1.144 304 R HN 0.227 nan 8.270 nan 0.000 0.447 305 I N 3.523 124.109 120.570 0.027 0.000 2.656 305 I HA 0.472 4.642 4.170 0.001 0.000 0.292 305 I C -1.436 174.817 176.117 0.227 0.000 1.144 305 I CA -0.826 60.544 61.300 0.117 0.000 1.038 305 I CB 1.714 39.821 38.000 0.178 0.000 1.244 305 I HN 0.587 nan 8.210 nan 0.000 0.420 306 I N 6.885 127.575 120.570 0.199 0.000 2.465 306 I HA 0.458 4.629 4.170 0.001 0.000 0.291 306 I C -1.511 174.737 176.117 0.219 0.000 1.014 306 I CA -0.439 60.910 61.300 0.082 0.000 1.093 306 I CB 1.558 39.597 38.000 0.065 0.000 1.267 306 I HN 0.636 nan 8.210 nan 0.000 0.431 307 W N 5.915 127.241 121.300 0.045 0.000 3.022 307 W HA 0.699 5.359 4.660 0.001 0.000 0.335 307 W C -1.533 175.012 176.519 0.043 0.000 1.133 307 W CA -0.773 56.589 57.345 0.029 0.000 1.219 307 W CB 0.637 30.085 29.460 -0.019 0.000 1.409 307 W HN 0.507 nan 8.180 nan 0.000 0.507 308 Q N 3.550 123.441 119.800 0.151 0.000 2.375 308 Q HA 0.813 5.153 4.340 0.001 0.000 0.271 308 Q C -1.122 174.953 176.000 0.125 0.000 1.074 308 Q CA -1.015 54.844 55.803 0.093 0.000 0.808 308 Q CB 2.852 31.623 28.738 0.054 0.000 1.327 308 Q HN 0.774 nan 8.270 nan 0.000 0.441 309 M N 1.425 121.099 119.600 0.123 0.000 2.658 309 M HA 0.612 5.093 4.480 0.001 0.000 0.295 309 M C -0.938 175.371 176.300 0.015 0.000 1.248 309 M CA -0.863 54.444 55.300 0.013 0.000 0.843 309 M CB 3.092 35.652 32.600 -0.066 0.000 1.749 309 M HN 0.731 nan 8.290 nan 0.000 0.464 310 R N 0.719 121.125 120.500 -0.156 0.000 2.621 310 R HA 0.748 5.088 4.340 0.001 0.000 0.292 310 R C -2.024 174.114 176.300 -0.270 0.000 0.969 310 R CA -0.337 55.733 56.100 -0.049 0.000 0.887 310 R CB 1.526 31.800 30.300 -0.044 0.000 1.180 310 R HN 0.539 nan 8.270 nan 0.000 0.450 311 F N 1.702 121.617 119.950 -0.057 0.000 2.541 311 F HA 0.423 4.950 4.527 0.001 0.000 0.331 311 F C 1.457 177.224 175.800 -0.056 0.000 1.057 311 F CA -1.112 56.849 58.000 -0.066 0.000 0.975 311 F CB 1.201 40.158 39.000 -0.073 0.000 1.246 311 F HN 0.512 nan 8.300 nan 0.000 0.484 312 R N 0.735 121.294 120.500 0.099 0.000 2.159 312 R HA -0.135 4.205 4.340 0.001 0.000 0.237 312 R C 1.942 178.273 176.300 0.053 0.000 1.131 312 R CA 1.920 58.046 56.100 0.044 0.000 0.982 312 R CB -0.729 29.587 30.300 0.027 0.000 0.868 312 R HN 0.690 nan 8.270 nan 0.000 0.453 313 S N -1.938 113.808 115.700 0.077 0.000 2.481 313 S HA 0.099 4.569 4.470 0.001 0.000 0.231 313 S C 1.510 176.129 174.600 0.031 0.000 0.996 313 S CA 0.759 58.980 58.200 0.035 0.000 0.942 313 S CB -0.027 63.178 63.200 0.008 0.000 0.768 313 S HN 0.583 nan 8.310 nan 0.000 0.520 314 G N 0.467 109.303 108.800 0.059 0.000 2.201 314 G HA2 -0.021 3.940 3.960 0.001 0.000 0.212 314 G HA3 -0.021 3.940 3.960 0.001 0.000 0.212 314 G C 0.254 175.187 174.900 0.056 0.000 0.994 314 G CA -0.102 45.025 45.100 0.045 0.000 0.644 314 G HN 1.226 nan 8.290 nan 0.000 0.508 315 A N 0.190 123.047 122.820 0.062 0.000 2.425 315 A HA 0.732 5.052 4.320 0.001 0.000 0.242 315 A C 0.468 178.137 177.584 0.142 0.000 1.077 315 A CA 0.481 52.531 52.037 0.021 0.000 0.781 315 A CB 0.330 19.249 19.000 -0.134 0.000 1.020 315 A HN 0.944 nan 8.150 nan 0.000 0.494 316 L N 0.758 122.033 121.223 0.088 0.000 2.279 316 L HA 0.766 5.107 4.340 0.001 0.000 0.262 316 L C 0.227 177.170 176.870 0.122 0.000 1.019 316 L CA -0.580 54.352 54.840 0.154 0.000 0.823 316 L CB 2.362 44.475 42.059 0.089 0.000 1.358 316 L HN 0.905 nan 8.230 nan 0.000 0.432 317 S N -0.945 114.859 115.700 0.173 0.000 2.537 317 S HA 0.657 5.128 4.470 0.001 0.000 0.270 317 S C -1.373 173.285 174.600 0.097 0.000 1.142 317 S CA -0.891 57.366 58.200 0.095 0.000 0.870 317 S CB 1.700 64.969 63.200 0.114 0.000 1.112 317 S HN 0.818 nan 8.310 nan 0.000 0.466 318 H N -0.716 118.276 119.070 -0.130 0.000 2.782 318 H HA 0.868 5.424 4.556 0.000 0.000 0.347 318 H C -0.195 174.896 175.328 -0.395 0.000 1.038 318 H CA -0.778 55.126 56.048 -0.239 0.000 1.255 318 H CB 1.367 31.031 29.762 -0.162 0.000 1.623 318 H HN 1.007 nan 8.280 nan 0.000 0.525 319 G N 0.839 109.172 108.800 -0.779 0.000 2.695 319 G HA2 0.778 4.739 3.960 0.001 0.000 0.290 319 G HA3 0.778 4.739 3.960 0.001 0.000 0.290 319 G C -1.669 172.387 174.900 -1.408 0.000 1.410 319 G CA -0.699 43.778 45.100 -1.039 0.000 0.844 319 G HN 1.030 nan 8.290 nan 0.000 0.478 320 A N -0.439 121.799 122.820 -0.969 0.000 2.606 320 A HA 0.920 5.241 4.320 0.001 0.000 0.293 320 A C -0.349 177.204 177.584 -0.051 0.000 1.082 320 A CA 0.078 51.795 52.037 -0.533 0.000 0.685 320 A CB 1.514 20.384 19.000 -0.217 0.000 1.284 320 A HN 2.114 nan 8.150 nan 0.000 0.408 321 S N -0.141 115.677 115.700 0.197 0.000 2.548 321 S HA 0.885 5.356 4.470 0.001 0.000 0.286 321 S C -0.568 174.046 174.600 0.023 0.000 1.098 321 S CA -0.317 57.986 58.200 0.171 0.000 0.930 321 S CB 1.716 65.053 63.200 0.228 0.000 1.070 321 S HN 1.924 nan 8.310 nan 0.000 0.480 322 S N 0.612 116.303 115.700 -0.016 0.000 2.546 322 S HA 0.574 5.045 4.470 0.001 0.000 0.272 322 S C -1.318 173.315 174.600 0.054 0.000 1.140 322 S CA -0.508 57.673 58.200 -0.033 0.000 0.920 322 S CB 0.930 64.140 63.200 0.016 0.000 1.083 322 S HN 0.699 nan 8.310 nan 0.000 0.476 323 Y N 2.470 122.750 120.300 -0.033 0.000 2.458 323 Y HA 0.253 4.803 4.550 0.001 0.000 0.256 323 Y C 2.079 178.063 175.900 0.140 0.000 1.159 323 Y CA 0.288 58.424 58.100 0.059 0.000 1.261 323 Y CB 0.380 38.910 38.460 0.117 0.000 1.119 323 Y HN 0.750 nan 8.280 nan 0.000 0.524 324 S N -2.017 113.817 115.700 0.224 0.000 2.629 324 S HA 0.204 4.675 4.470 0.001 0.000 0.236 324 S C 0.457 175.133 174.600 0.128 0.000 1.010 324 S CA -0.121 58.203 58.200 0.208 0.000 0.981 324 S CB -0.305 63.019 63.200 0.208 0.000 0.919 324 S HN 0.153 nan 8.310 nan 0.000 0.514 325 T N -1.107 113.509 114.554 0.104 0.000 2.907 325 T HA 0.595 4.946 4.350 0.001 0.000 0.292 325 T C -0.192 174.545 174.700 0.062 0.000 1.043 325 T CA -0.526 61.616 62.100 0.071 0.000 1.003 325 T CB 1.487 70.386 68.868 0.053 0.000 1.084 325 T HN -0.006 nan 8.240 nan 0.000 0.483 326 T N 1.545 116.125 114.554 0.043 0.000 2.748 326 T HA 0.274 4.625 4.350 0.001 0.000 0.304 326 T C 0.331 175.042 174.700 0.018 0.000 1.041 326 T CA -0.055 62.063 62.100 0.030 0.000 1.033 326 T CB -0.198 68.683 68.868 0.021 0.000 0.995 326 T HN 0.866 nan 8.240 nan 0.000 0.536 327 T N 4.082 118.639 114.554 0.005 0.000 2.517 327 T HA 0.054 4.404 4.350 0.001 0.000 0.229 327 T C -0.151 174.534 174.700 -0.025 0.000 1.039 327 T CA 0.627 62.716 62.100 -0.018 0.000 1.186 327 T CB -0.499 68.350 68.868 -0.032 0.000 1.016 327 T HN 0.657 nan 8.240 nan 0.000 0.475 328 T N 2.806 117.340 114.554 -0.032 0.000 3.071 328 T HA 0.519 4.869 4.350 0.001 0.000 0.311 328 T C -0.467 174.192 174.700 -0.068 0.000 1.042 328 T CA -0.745 61.331 62.100 -0.039 0.000 1.028 328 T CB 1.833 70.694 68.868 -0.011 0.000 1.068 328 T HN 0.431 nan 8.240 nan 0.000 0.451 329 S N 2.796 118.424 115.700 -0.120 0.000 2.385 329 S HA 0.520 4.990 4.470 0.001 0.000 0.191 329 S C -0.934 173.489 174.600 -0.295 0.000 1.196 329 S CA -0.723 57.342 58.200 -0.224 0.000 1.178 329 S CB 0.172 63.209 63.200 -0.272 0.000 1.258 329 S HN 0.702 nan 8.310 nan 0.000 0.430 330 R N 3.506 123.867 120.500 -0.231 0.000 2.538 330 R HA 0.647 4.987 4.340 0.001 0.000 0.292 330 R C -1.967 174.387 176.300 0.091 0.000 1.008 330 R CA -0.431 55.577 56.100 -0.153 0.000 0.896 330 R CB 0.741 31.011 30.300 -0.051 0.000 1.187 330 R HN 0.373 nan 8.270 nan 0.000 0.440 331 F N 1.452 121.377 119.950 -0.042 0.000 2.551 331 F HA 0.503 5.030 4.527 0.000 0.000 0.316 331 F C -0.023 175.736 175.800 -0.068 0.000 1.089 331 F CA -1.154 56.807 58.000 -0.064 0.000 0.915 331 F CB 2.363 41.332 39.000 -0.051 0.000 1.186 331 F HN 0.510 nan 8.300 nan 0.000 0.456 332 S N 1.133 116.890 115.700 0.095 0.000 2.571 332 S HA 0.839 5.309 4.470 0.001 0.000 0.284 332 S C -1.591 172.989 174.600 -0.033 0.000 1.128 332 S CA -0.678 57.535 58.200 0.022 0.000 0.970 332 S CB 1.701 64.899 63.200 -0.004 0.000 1.039 332 S HN 0.313 nan 8.310 nan 0.000 0.485 333 V N 3.624 123.519 119.914 -0.032 0.000 2.376 333 V HA 0.421 4.541 4.120 0.001 0.000 0.287 333 V C -0.476 175.587 176.094 -0.051 0.000 1.015 333 V CA -0.527 61.732 62.300 -0.068 0.000 0.834 333 V CB 1.221 32.998 31.823 -0.078 0.000 1.001 333 V HN 0.956 nan 8.190 nan 0.000 0.428 334 Q N 2.905 122.673 119.800 -0.053 0.000 2.278 334 Q HA 0.677 5.017 4.340 0.001 0.000 0.257 334 Q C 0.382 176.356 176.000 -0.044 0.000 0.928 334 Q CA -0.260 55.522 55.803 -0.036 0.000 0.932 334 Q CB 2.338 31.062 28.738 -0.023 0.000 1.221 334 Q HN 0.869 nan 8.270 nan 0.000 0.434 335 G N 0.919 109.698 108.800 -0.035 0.000 2.788 335 G HA2 0.265 4.225 3.960 0.001 0.000 0.293 335 G HA3 0.265 4.225 3.960 0.001 0.000 0.293 335 G C -0.269 174.616 174.900 -0.025 0.000 1.305 335 G CA -0.703 44.375 45.100 -0.036 0.000 1.005 335 G HN 0.719 nan 8.290 nan 0.000 0.496 336 D N -1.477 118.909 120.400 -0.023 0.000 2.340 336 D HA 0.011 4.652 4.640 0.001 0.000 0.220 336 D C 1.250 177.542 176.300 -0.013 0.000 1.039 336 D CA 0.370 54.361 54.000 -0.016 0.000 0.866 336 D CB 0.682 41.473 40.800 -0.016 0.000 0.913 336 D HN 0.466 nan 8.370 nan 0.000 0.523 337 K N -0.458 119.933 120.400 -0.015 0.000 2.424 337 K HA 0.450 4.770 4.320 0.001 0.000 0.198 337 K C -0.009 176.585 176.600 -0.010 0.000 1.190 337 K CA 0.366 56.645 56.287 -0.013 0.000 0.935 337 K CB 0.839 33.328 32.500 -0.017 0.000 1.087 337 K HN 0.099 nan 8.250 nan 0.000 0.524 338 A N 0.034 122.847 122.820 -0.012 0.000 2.586 338 A HA 0.585 4.905 4.320 0.001 0.000 0.290 338 A C -1.737 175.842 177.584 -0.008 0.000 1.086 338 A CA -0.690 51.343 52.037 -0.006 0.000 0.665 338 A CB 1.765 20.760 19.000 -0.008 0.000 1.279 338 A HN -0.089 nan 8.150 nan 0.000 0.423 339 V N 0.769 120.683 119.914 -0.001 0.000 2.588 339 V HA 0.583 4.703 4.120 0.001 0.000 0.304 339 V C -0.888 175.207 176.094 0.002 0.000 1.042 339 V CA -0.467 61.831 62.300 -0.003 0.000 0.877 339 V CB 1.433 33.256 31.823 0.000 0.000 0.996 339 V HN 0.925 nan 8.190 nan 0.000 0.425 340 L N 5.864 127.087 121.223 -0.001 0.000 2.295 340 L HA 0.739 5.079 4.340 0.001 0.000 0.285 340 L C -0.934 175.947 176.870 0.019 0.000 1.035 340 L CA -0.194 54.652 54.840 0.010 0.000 0.806 340 L CB 1.375 43.441 42.059 0.011 0.000 1.214 340 L HN 0.637 nan 8.230 nan 0.000 0.426 341 L N 6.128 127.363 121.223 0.021 0.000 2.343 341 L HA 0.604 4.944 4.340 0.001 0.000 0.278 341 L C -1.098 175.784 176.870 0.019 0.000 0.996 341 L CA -0.255 54.598 54.840 0.021 0.000 0.831 341 L CB 1.412 43.477 42.059 0.010 0.000 1.232 341 L HN 0.696 nan 8.230 nan 0.000 0.413 342 M N 5.002 124.617 119.600 0.025 0.000 2.066 342 M HA 0.431 4.911 4.480 0.001 0.000 0.340 342 M C -1.173 175.074 176.300 -0.087 0.000 1.053 342 M CA -0.232 55.059 55.300 -0.014 0.000 0.983 342 M CB 1.185 33.797 32.600 0.019 0.000 1.520 342 M HN 0.500 nan 8.290 nan 0.000 0.428 343 D N 5.095 125.449 120.400 -0.076 0.000 2.333 343 D HA 0.343 4.983 4.640 0.001 0.000 0.225 343 D C -2.831 173.432 176.300 -0.063 0.000 1.345 343 D CA -1.090 52.856 54.000 -0.090 0.000 0.971 343 D CB 2.039 42.804 40.800 -0.058 0.000 1.451 343 D HN 0.136 nan 8.370 nan 0.000 0.561 344 P HA 0.290 nan 4.420 nan 0.000 0.268 344 P C -0.134 177.064 177.300 -0.170 0.000 1.205 344 P CA -0.130 62.897 63.100 -0.122 0.000 0.771 344 P CB 1.337 32.986 31.700 -0.086 0.000 0.858 345 A N 2.527 125.160 122.820 -0.313 0.000 1.901 345 A HA 0.047 4.368 4.320 0.001 0.000 0.210 345 A C 1.269 178.668 177.584 -0.309 0.000 1.208 345 A CA 1.571 53.343 52.037 -0.442 0.000 0.644 345 A CB -0.759 17.548 19.000 -1.155 0.000 0.863 345 A HN 0.534 nan 8.150 nan 0.000 0.454 346 T N -2.416 111.939 114.554 -0.331 0.000 3.415 346 T HA 0.500 4.850 4.350 0.001 0.000 0.282 346 T C 0.590 175.161 174.700 -0.215 0.000 1.007 346 T CA 0.291 62.272 62.100 -0.199 0.000 0.958 346 T CB -0.045 68.694 68.868 -0.216 0.000 1.171 346 T HN 0.491 nan 8.240 nan 0.000 0.500 347 G N 0.181 108.882 108.800 -0.165 0.000 2.636 347 G HA2 0.363 4.324 3.960 0.001 0.000 0.246 347 G HA3 0.363 4.324 3.960 0.001 0.000 0.246 347 G C 0.275 175.147 174.900 -0.046 0.000 1.216 347 G CA -0.486 44.522 45.100 -0.153 0.000 0.854 347 G HN 0.258 nan 8.290 nan 0.000 0.572 348 Y N -0.248 119.916 120.300 -0.226 0.000 2.352 348 Y HA 0.073 4.623 4.550 0.001 0.000 0.292 348 Y C 0.516 176.086 175.900 -0.550 0.000 1.136 348 Y CA 0.191 58.080 58.100 -0.352 0.000 1.227 348 Y CB -0.502 37.575 38.460 -0.638 0.000 0.991 348 Y HN 0.453 nan 8.280 nan 0.000 0.545 349 Y N -2.851 117.615 120.300 0.276 0.000 2.728 349 Y HA 0.366 4.916 4.550 0.000 0.000 0.330 349 Y C 0.400 176.349 175.900 0.082 0.000 1.234 349 Y CA -2.380 55.821 58.100 0.169 0.000 1.070 349 Y CB 0.259 38.817 38.460 0.163 0.000 1.300 349 Y HN -0.335 nan 8.280 nan 0.000 0.467 350 Q N -0.334 119.610 119.800 0.239 0.000 2.457 350 Q HA -0.256 4.084 4.340 0.001 0.000 0.283 350 Q C -1.037 174.999 176.000 0.060 0.000 1.234 350 Q CA 0.630 56.506 55.803 0.122 0.000 0.877 350 Q CB -1.729 27.077 28.738 0.113 0.000 1.250 350 Q HN 0.912 nan 8.270 nan 0.000 0.481 351 N N 0.164 118.892 118.700 0.048 0.000 2.453 351 N HA 0.384 5.125 4.740 0.001 0.000 0.253 351 N C -0.238 175.277 175.510 0.009 0.000 1.252 351 N CA -0.163 52.892 53.050 0.008 0.000 0.917 351 N CB 0.475 38.966 38.487 0.006 0.000 1.117 351 N HN 0.155 nan 8.380 nan 0.000 0.442 352 L N 2.913 124.131 121.223 -0.008 0.000 2.464 352 L HA 0.572 4.912 4.340 0.001 0.000 0.266 352 L C -1.210 175.658 176.870 -0.004 0.000 0.965 352 L CA -0.569 54.270 54.840 -0.001 0.000 0.833 352 L CB 1.446 43.503 42.059 -0.004 0.000 1.296 352 L HN 0.504 nan 8.230 nan 0.000 0.405 353 I N 0.714 121.289 120.570 0.008 0.000 2.785 353 I HA 0.910 5.080 4.170 0.001 0.000 0.302 353 I C -0.918 175.208 176.117 0.015 0.000 1.069 353 I CA -0.558 60.750 61.300 0.014 0.000 1.045 353 I CB 2.304 40.320 38.000 0.026 0.000 1.236 353 I HN 0.624 nan 8.210 nan 0.000 0.429 354 S N 3.327 119.037 115.700 0.016 0.000 2.572 354 S HA 0.614 5.084 4.470 0.001 0.000 0.274 354 S C -1.282 173.329 174.600 0.019 0.000 1.150 354 S CA -0.463 57.748 58.200 0.018 0.000 0.944 354 S CB 1.865 65.075 63.200 0.016 0.000 1.071 354 S HN 0.559 nan 8.310 nan 0.000 0.479 355 V N 5.575 125.501 119.914 0.020 0.000 2.350 355 V HA 0.459 4.579 4.120 0.001 0.000 0.276 355 V C -0.236 175.875 176.094 0.028 0.000 1.028 355 V CA -0.425 61.886 62.300 0.017 0.000 0.860 355 V CB 1.157 32.985 31.823 0.009 0.000 0.990 355 V HN 0.868 nan 8.190 nan 0.000 0.453 356 Q N 3.183 123.000 119.800 0.028 0.000 2.282 356 Q HA 0.761 5.101 4.340 0.001 0.000 0.260 356 Q C -0.240 175.787 176.000 0.045 0.000 0.964 356 Q CA -0.644 55.184 55.803 0.042 0.000 0.880 356 Q CB 2.468 31.224 28.738 0.030 0.000 1.286 356 Q HN 0.876 nan 8.270 nan 0.000 0.445 357 T N -1.790 112.812 114.554 0.079 0.000 2.883 357 T HA 0.491 4.841 4.350 0.001 0.000 0.301 357 T C -2.854 171.916 174.700 0.117 0.000 1.158 357 T CA -2.431 59.721 62.100 0.087 0.000 1.007 357 T CB 1.303 70.224 68.868 0.089 0.000 1.186 357 T HN 0.167 nan 8.240 nan 0.000 0.499 358 P HA 0.286 nan 4.420 nan 0.000 0.256 358 P C 1.136 178.454 177.300 0.030 0.000 1.173 358 P CA 1.619 64.749 63.100 0.050 0.000 0.768 358 P CB -0.171 31.552 31.700 0.038 0.000 0.758 359 G N 1.948 110.698 108.800 -0.084 0.000 2.176 359 G HA2 -0.198 3.762 3.960 0.001 0.000 0.253 359 G HA3 -0.198 3.762 3.960 0.001 0.000 0.253 359 G C -0.117 174.411 174.900 -0.619 0.000 0.979 359 G CA -0.206 44.704 45.100 -0.316 0.000 0.641 359 G HN 0.683 nan 8.290 nan 0.000 0.530 360 H N -0.715 118.356 119.070 0.000 0.000 2.930 360 H HA 0.747 5.303 4.556 0.000 0.000 0.371 360 H C -0.101 175.227 175.328 0.001 0.000 1.169 360 H CA -0.007 56.042 56.048 0.001 0.000 1.157 360 H CB 2.168 31.930 29.762 0.001 0.000 1.789 360 H HN 0.880 nan 8.280 nan 0.000 0.547 361 A N 2.447 125.342 122.820 0.125 0.000 2.679 361 A HA 0.328 4.648 4.320 0.001 0.000 0.288 361 A C -1.216 176.405 177.584 0.063 0.000 1.160 361 A CA -0.929 51.149 52.037 0.069 0.000 0.763 361 A CB 0.179 19.201 19.000 0.036 0.000 1.270 361 A HN 0.649 nan 8.150 nan 0.000 0.417 362 N N 2.698 121.431 118.700 0.055 0.000 2.500 362 N HA 0.224 4.964 4.740 0.001 0.000 0.236 362 N C -0.439 175.088 175.510 0.027 0.000 1.022 362 N CA 0.042 53.115 53.050 0.039 0.000 0.935 362 N CB 1.159 39.662 38.487 0.027 0.000 1.147 362 N HN 0.730 nan 8.380 nan 0.000 0.512 363 Q N 0.614 120.430 119.800 0.025 0.000 2.259 363 Q HA 0.518 4.858 4.340 0.001 0.000 0.246 363 Q C -0.420 175.591 176.000 0.019 0.000 0.920 363 Q CA -0.274 55.541 55.803 0.020 0.000 0.895 363 Q CB 1.337 30.085 28.738 0.017 0.000 1.220 363 Q HN 0.347 nan 8.270 nan 0.000 0.439 364 S N 2.591 118.302 115.700 0.017 0.000 2.541 364 S HA 0.766 5.236 4.470 0.001 0.000 0.280 364 S C -0.764 173.847 174.600 0.018 0.000 1.112 364 S CA -0.811 57.400 58.200 0.018 0.000 0.925 364 S CB 1.499 64.711 63.200 0.020 0.000 1.067 364 S HN 0.627 nan 8.310 nan 0.000 0.479 365 M N 0.411 120.022 119.600 0.018 0.000 2.880 365 M HA 0.589 5.070 4.480 0.001 0.000 0.269 365 M C -1.780 174.533 176.300 0.021 0.000 1.248 365 M CA -0.917 54.394 55.300 0.019 0.000 0.821 365 M CB 0.553 33.161 32.600 0.014 0.000 1.650 365 M HN 0.408 nan 8.290 nan 0.000 0.479 366 M N 2.028 121.644 119.600 0.026 0.000 2.248 366 M HA 0.362 4.842 4.480 0.001 0.000 0.345 366 M C -2.103 174.204 176.300 0.011 0.000 1.243 366 M CA -1.221 54.096 55.300 0.027 0.000 1.090 366 M CB -1.055 31.569 32.600 0.039 0.000 1.683 366 M HN 0.438 nan 8.290 nan 0.000 0.450 367 P HA 0.018 nan 4.420 nan 0.000 0.271 367 P C 0.551 177.824 177.300 -0.045 0.000 1.244 367 P CA -0.187 62.916 63.100 0.005 0.000 0.793 367 P CB 0.376 32.101 31.700 0.042 0.000 0.984 368 Q N 0.101 119.829 119.800 -0.119 0.000 2.402 368 Q HA 0.041 4.381 4.340 0.001 0.000 0.206 368 Q C 0.522 176.210 176.000 -0.519 0.000 0.919 368 Q CA 1.604 57.205 55.803 -0.337 0.000 0.923 368 Q CB -0.197 28.248 28.738 -0.487 0.000 1.048 368 Q HN 0.431 nan 8.270 nan 0.000 0.515 369 F N 1.033 121.000 119.950 0.029 0.000 2.819 369 F HA 0.384 4.911 4.527 0.000 0.000 0.325 369 F C 1.076 176.897 175.800 0.034 0.000 1.041 369 F CA -0.704 57.314 58.000 0.030 0.000 1.184 369 F CB 0.724 39.741 39.000 0.029 0.000 1.019 369 F HN -0.019 nan 8.300 nan 0.000 0.590 370 I N -1.680 119.004 120.570 0.190 0.000 2.910 370 I HA 0.558 4.728 4.170 0.001 0.000 0.310 370 I C -0.543 175.626 176.117 0.086 0.000 1.043 370 I CA -1.038 60.341 61.300 0.130 0.000 1.053 370 I CB 2.487 40.556 38.000 0.115 0.000 1.242 370 I HN -0.024 nan 8.210 nan 0.000 0.452 371 M N 4.595 124.240 119.600 0.075 0.000 1.986 371 M HA 0.392 4.872 4.480 0.001 0.000 0.247 371 M C -2.323 174.010 176.300 0.055 0.000 0.851 371 M CA -1.638 53.699 55.300 0.062 0.000 0.785 371 M CB 1.317 33.955 32.600 0.064 0.000 1.554 371 M HN 0.383 nan 8.290 nan 0.000 0.361 372 P HA -0.034 nan 4.420 nan 0.000 0.218 372 P C -0.228 177.097 177.300 0.042 0.000 1.148 372 P CA 0.898 64.023 63.100 0.042 0.000 0.822 372 P CB 0.250 31.973 31.700 0.038 0.000 0.784 373 A N -1.496 121.352 122.820 0.047 0.000 2.515 373 A HA 0.436 4.757 4.320 0.001 0.000 0.296 373 A C -0.638 176.980 177.584 0.057 0.000 1.094 373 A CA -0.685 51.382 52.037 0.050 0.000 0.718 373 A CB 0.596 19.625 19.000 0.048 0.000 1.307 373 A HN -0.071 nan 8.150 nan 0.000 0.408 374 N N 0.066 118.802 118.700 0.060 0.000 2.444 374 N HA 0.188 4.929 4.740 0.001 0.000 0.255 374 N C 0.246 175.796 175.510 0.066 0.000 1.255 374 N CA -0.194 52.895 53.050 0.064 0.000 0.933 374 N CB 0.420 38.943 38.487 0.059 0.000 1.143 374 N HN 0.843 nan 8.380 nan 0.000 0.453 375 N N 0.282 119.032 118.700 0.082 0.000 2.416 375 N HA -0.135 4.605 4.740 0.001 0.000 0.246 375 N C 1.096 176.614 175.510 0.013 0.000 1.260 375 N CA -0.053 53.048 53.050 0.085 0.000 0.897 375 N CB 0.476 39.076 38.487 0.189 0.000 1.110 375 N HN 0.616 nan 8.380 nan 0.000 0.439 376 Q N 0.356 120.085 119.800 -0.120 0.000 2.152 376 Q HA -0.246 4.094 4.340 0.001 0.000 0.206 376 Q C 0.898 176.754 176.000 -0.241 0.000 0.985 376 Q CA 1.519 57.199 55.803 -0.205 0.000 0.863 376 Q CB -0.545 27.985 28.738 -0.347 0.000 0.904 376 Q HN 0.701 nan 8.270 nan 0.000 0.422 377 F N 2.032 121.991 119.950 0.014 0.000 2.075 377 F HA -0.103 4.424 4.527 0.001 0.000 0.297 377 F C 2.747 178.467 175.800 -0.133 0.000 1.113 377 F CA 1.353 59.315 58.000 -0.063 0.000 1.218 377 F CB -0.780 38.152 39.000 -0.114 0.000 0.984 377 F HN 0.010 nan 8.300 nan 0.000 0.472 378 S N 0.206 115.954 115.700 0.081 0.000 2.382 378 S HA -0.172 4.298 4.470 0.001 0.000 0.228 378 S C 2.341 176.911 174.600 -0.050 0.000 1.027 378 S CA 1.020 59.203 58.200 -0.029 0.000 0.991 378 S CB -0.802 62.413 63.200 0.025 0.000 0.823 378 S HN 0.373 nan 8.310 nan 0.000 0.469 379 A N 1.466 124.273 122.820 -0.022 0.000 1.877 379 A HA -0.201 4.119 4.320 0.001 0.000 0.216 379 A C 2.140 179.616 177.584 -0.181 0.000 1.186 379 A CA 1.740 53.763 52.037 -0.023 0.000 0.620 379 A CB -0.811 18.225 19.000 0.060 0.000 0.822 379 A HN 0.556 nan 8.150 nan 0.000 0.443 380 Q N -0.243 119.386 119.800 -0.285 0.000 2.045 380 Q HA -0.201 4.139 4.340 0.001 0.000 0.206 380 Q C 2.074 177.867 176.000 -0.344 0.000 0.991 380 Q CA 1.951 57.420 55.803 -0.557 0.000 0.851 380 Q CB -0.307 28.260 28.738 -0.285 0.000 0.911 380 Q HN 0.674 nan 8.270 nan 0.000 0.418 381 L N 0.749 121.824 121.223 -0.248 0.000 2.012 381 L HA -0.240 4.100 4.340 0.001 0.000 0.210 381 L C 2.273 179.137 176.870 -0.010 0.000 1.073 381 L CA 1.475 56.188 54.840 -0.211 0.000 0.748 381 L CB -0.567 41.195 42.059 -0.496 0.000 0.891 381 L HN 0.257 nan 8.230 nan 0.000 0.431 382 D N -1.415 118.966 120.400 -0.032 0.000 2.178 382 D HA -0.205 4.436 4.640 0.001 0.000 0.201 382 D C 2.035 178.288 176.300 -0.079 0.000 0.980 382 D CA 0.909 54.925 54.000 0.026 0.000 0.842 382 D CB -0.224 40.636 40.800 0.099 0.000 0.948 382 D HN 0.368 nan 8.370 nan 0.000 0.472 383 H N 0.406 119.351 119.070 -0.207 0.000 2.319 383 H HA -0.136 4.420 4.556 0.001 0.000 0.299 383 H C 2.172 177.353 175.328 -0.244 0.000 1.092 383 H CA 1.035 56.944 56.048 -0.233 0.000 1.302 383 H CB -0.153 29.364 29.762 -0.409 0.000 1.373 383 H HN 0.111 nan 8.280 nan 0.000 0.497 384 L N 1.117 122.216 121.223 -0.206 0.000 2.093 384 L HA -0.045 4.295 4.340 0.001 0.000 0.208 384 L C 2.710 179.160 176.870 -0.699 0.000 1.085 384 L CA 1.947 56.607 54.840 -0.300 0.000 0.755 384 L CB -1.089 40.918 42.059 -0.087 0.000 0.904 384 L HN 0.296 nan 8.230 nan 0.000 0.435 385 A N -0.534 121.777 122.820 -0.847 0.000 1.865 385 A HA -0.256 4.064 4.320 0.001 0.000 0.217 385 A C 2.188 179.307 177.584 -0.775 0.000 1.191 385 A CA 1.993 53.243 52.037 -1.312 0.000 0.623 385 A CB -0.747 17.878 19.000 -0.626 0.000 0.826 385 A HN 0.598 nan 8.150 nan 0.000 0.444 386 E N -0.390 119.484 120.200 -0.542 0.000 2.153 386 E HA -0.066 4.285 4.350 0.001 0.000 0.194 386 E C 2.252 178.606 176.600 -0.409 0.000 0.988 386 E CA 0.848 56.973 56.400 -0.458 0.000 0.811 386 E CB -0.273 29.197 29.700 -0.384 0.000 0.746 386 E HN 0.631 nan 8.360 nan 0.000 0.466 387 A N 0.738 123.277 122.820 -0.469 0.000 1.902 387 A HA -0.143 4.178 4.320 0.001 0.000 0.217 387 A C 2.464 179.871 177.584 -0.296 0.000 1.181 387 A CA 1.135 52.952 52.037 -0.366 0.000 0.623 387 A CB -0.566 18.217 19.000 -0.361 0.000 0.818 387 A HN 0.119 nan 8.150 nan 0.000 0.443 388 V N 0.349 120.024 119.914 -0.398 0.000 2.307 388 V HA -0.248 3.872 4.120 0.001 0.000 0.245 388 V C 2.427 178.407 176.094 -0.190 0.000 1.045 388 V CA 1.982 64.088 62.300 -0.322 0.000 1.024 388 V CB -0.683 30.864 31.823 -0.460 0.000 0.651 388 V HN 0.571 nan 8.190 nan 0.000 0.449 389 I N 0.809 121.242 120.570 -0.228 0.000 2.286 389 I HA -0.195 3.975 4.170 0.001 0.000 0.248 389 I C 1.591 177.635 176.117 -0.121 0.000 1.115 389 I CA 1.425 62.637 61.300 -0.146 0.000 1.392 389 I CB -0.413 37.479 38.000 -0.181 0.000 1.065 389 I HN 0.394 nan 8.210 nan 0.000 0.418 390 N N 1.256 119.866 118.700 -0.151 0.000 2.268 390 N HA -0.031 4.709 4.740 0.001 0.000 0.204 390 N C 0.039 175.497 175.510 -0.087 0.000 1.124 390 N CA 0.092 53.075 53.050 -0.111 0.000 0.838 390 N CB -0.215 38.197 38.487 -0.125 0.000 0.994 390 N HN 0.236 nan 8.380 nan 0.000 0.489 391 N N 1.624 120.274 118.700 -0.084 0.000 2.688 391 N HA -0.197 4.543 4.740 0.001 0.000 0.258 391 N C -1.238 174.240 175.510 -0.054 0.000 1.016 391 N CA 0.849 53.867 53.050 -0.054 0.000 0.747 391 N CB -0.670 37.800 38.487 -0.029 0.000 0.895 391 N HN 0.170 nan 8.380 nan 0.000 0.543 392 K N 0.322 120.675 120.400 -0.079 0.000 2.395 392 K HA 0.594 4.914 4.320 0.001 0.000 0.247 392 K C -2.556 174.011 176.600 -0.055 0.000 0.973 392 K CA -1.602 54.646 56.287 -0.065 0.000 0.828 392 K CB 1.887 34.336 32.500 -0.086 0.000 1.272 392 K HN 0.095 nan 8.250 nan 0.000 0.439 393 P HA 0.124 nan 4.420 nan 0.000 0.276 393 P C -0.140 177.191 177.300 0.052 0.000 1.244 393 P CA -0.523 62.588 63.100 0.018 0.000 0.801 393 P CB 0.755 32.471 31.700 0.026 0.000 1.006 394 V N -0.312 119.675 119.914 0.121 0.000 2.743 394 V HA 0.367 4.487 4.120 0.001 0.000 0.301 394 V C 1.826 178.120 176.094 0.334 0.000 1.057 394 V CA -0.617 61.870 62.300 0.311 0.000 1.006 394 V CB 1.047 33.049 31.823 0.298 0.000 1.024 394 V HN 0.542 nan 8.190 nan 0.000 0.473 395 R N 1.110 121.884 120.500 0.457 0.000 2.148 395 R HA 0.028 4.368 4.340 0.001 0.000 0.227 395 R C 0.601 177.008 176.300 0.179 0.000 1.103 395 R CA 1.276 57.477 56.100 0.169 0.000 0.983 395 R CB 0.065 30.346 30.300 -0.031 0.000 0.874 395 R HN 0.835 nan 8.270 nan 0.000 0.451 396 S N 2.387 118.276 115.700 0.316 0.000 2.222 396 S HA 0.305 4.776 4.470 0.001 0.000 0.173 396 S C -2.431 172.348 174.600 0.299 0.000 1.466 396 S CA -1.215 57.205 58.200 0.366 0.000 1.184 396 S CB 1.658 65.159 63.200 0.501 0.000 1.168 396 S HN 0.250 nan 8.310 nan 0.000 0.475 397 P HA 0.182 nan 4.420 nan 0.000 0.275 397 P C 1.204 178.628 177.300 0.207 0.000 1.266 397 P CA -0.222 62.998 63.100 0.202 0.000 0.793 397 P CB 0.540 32.335 31.700 0.158 0.000 1.074 398 G N 0.431 109.338 108.800 0.179 0.000 2.450 398 G HA2 -0.253 3.707 3.960 0.001 0.000 0.220 398 G HA3 -0.253 3.707 3.960 0.001 0.000 0.220 398 G C 1.254 176.242 174.900 0.147 0.000 1.130 398 G CA 0.704 45.904 45.100 0.165 0.000 0.760 398 G HN 0.447 nan 8.290 nan 0.000 0.557 399 E N 0.216 120.510 120.200 0.156 0.000 2.110 399 E HA -0.049 4.302 4.350 0.001 0.000 0.193 399 E C 2.256 178.949 176.600 0.155 0.000 0.988 399 E CA 1.209 57.717 56.400 0.180 0.000 0.804 399 E CB -0.148 29.712 29.700 0.266 0.000 0.745 399 E HN 0.544 nan 8.360 nan 0.000 0.458 400 E N 0.111 120.435 120.200 0.207 0.000 2.051 400 E HA -0.100 4.250 4.350 0.001 0.000 0.192 400 E C 2.113 178.772 176.600 0.098 0.000 0.991 400 E CA 1.673 58.163 56.400 0.151 0.000 0.799 400 E CB -0.794 29.035 29.700 0.215 0.000 0.748 400 E HN 0.219 nan 8.360 nan 0.000 0.449 401 G N 0.573 109.518 108.800 0.242 0.000 2.422 401 G HA2 -0.292 3.668 3.960 0.001 0.000 0.218 401 G HA3 -0.292 3.668 3.960 0.001 0.000 0.218 401 G C 1.691 176.660 174.900 0.115 0.000 1.146 401 G CA 0.989 46.262 45.100 0.288 0.000 0.769 401 G HN 0.384 nan 8.290 nan 0.000 0.547 402 M N -0.079 119.549 119.600 0.048 0.000 2.175 402 M HA -0.060 4.420 4.480 0.001 0.000 0.264 402 M C 2.589 178.827 176.300 -0.102 0.000 1.063 402 M CA 2.024 57.311 55.300 -0.022 0.000 1.119 402 M CB -0.047 32.538 32.600 -0.025 0.000 1.377 402 M HN 0.312 nan 8.290 nan 0.000 0.415 403 Q N 0.898 120.576 119.800 -0.203 0.000 2.061 403 Q HA -0.225 4.115 4.340 0.001 0.000 0.204 403 Q C 1.372 177.314 176.000 -0.098 0.000 0.984 403 Q CA 2.470 58.099 55.803 -0.289 0.000 0.846 403 Q CB -0.402 27.848 28.738 -0.813 0.000 0.902 403 Q HN 0.531 nan 8.270 nan 0.000 0.421 404 D N -0.903 119.458 120.400 -0.065 0.000 2.117 404 D HA -0.114 4.526 4.640 0.001 0.000 0.197 404 D C 1.889 178.166 176.300 -0.040 0.000 0.987 404 D CA 1.380 55.362 54.000 -0.029 0.000 0.829 404 D CB -0.077 40.749 40.800 0.043 0.000 0.961 404 D HN 0.193 nan 8.370 nan 0.000 0.460 405 V N 1.070 120.970 119.914 -0.023 0.000 2.407 405 V HA -0.206 3.915 4.120 0.001 0.000 0.248 405 V C 2.503 178.566 176.094 -0.051 0.000 1.055 405 V CA 1.413 63.692 62.300 -0.034 0.000 1.049 405 V CB -0.321 31.494 31.823 -0.014 0.000 0.662 405 V HN 0.140 nan 8.190 nan 0.000 0.455 406 R N -0.477 119.981 120.500 -0.070 0.000 2.075 406 R HA -0.054 4.287 4.340 0.001 0.000 0.232 406 R C 2.311 178.681 176.300 0.116 0.000 1.126 406 R CA 1.306 57.343 56.100 -0.106 0.000 0.963 406 R CB -0.370 29.693 30.300 -0.395 0.000 0.858 406 R HN 0.421 nan 8.270 nan 0.000 0.435 407 L N 0.387 121.714 121.223 0.174 0.000 2.083 407 L HA -0.171 4.169 4.340 0.001 0.000 0.209 407 L C 2.371 179.188 176.870 -0.088 0.000 1.083 407 L CA 1.188 56.097 54.840 0.115 0.000 0.752 407 L CB -0.332 41.729 42.059 0.002 0.000 0.899 407 L HN 0.198 nan 8.230 nan 0.000 0.433 408 I N -0.689 119.772 120.570 -0.181 0.000 2.315 408 I HA -0.285 3.885 4.170 0.001 0.000 0.248 408 I C 2.617 178.537 176.117 -0.328 0.000 1.117 408 I CA 0.927 61.995 61.300 -0.386 0.000 1.404 408 I CB -0.112 37.665 38.000 -0.371 0.000 1.071 408 I HN 0.287 nan 8.210 nan 0.000 0.419 409 Q N 0.873 120.619 119.800 -0.089 0.000 2.119 409 Q HA -0.110 4.231 4.340 0.001 0.000 0.201 409 Q C 2.212 178.248 176.000 0.060 0.000 0.972 409 Q CA 2.001 57.831 55.803 0.045 0.000 0.847 409 Q CB -0.320 28.444 28.738 0.044 0.000 0.903 409 Q HN 0.514 nan 8.270 nan 0.000 0.433 410 A N -0.221 122.637 122.820 0.064 0.000 1.930 410 A HA -0.117 4.203 4.320 0.001 0.000 0.217 410 A C 2.063 179.663 177.584 0.026 0.000 1.175 410 A CA 1.200 53.294 52.037 0.095 0.000 0.627 410 A CB -0.588 18.514 19.000 0.171 0.000 0.815 410 A HN 0.426 nan 8.150 nan 0.000 0.443 411 I N -1.887 118.636 120.570 -0.078 0.000 2.252 411 I HA -0.224 3.947 4.170 0.001 0.000 0.245 411 I C 2.275 178.392 176.117 0.000 0.000 1.102 411 I CA 1.122 62.360 61.300 -0.102 0.000 1.385 411 I CB -0.352 37.461 38.000 -0.313 0.000 1.064 411 I HN 0.331 nan 8.210 nan 0.000 0.414 412 Y N 0.938 121.227 120.300 -0.017 0.000 2.224 412 Y HA -0.245 4.306 4.550 0.001 0.000 0.289 412 Y C 2.586 178.495 175.900 0.016 0.000 1.146 412 Y CA 1.202 59.298 58.100 -0.007 0.000 1.182 412 Y CB -0.768 37.680 38.460 -0.019 0.000 0.983 412 Y HN 0.266 nan 8.280 nan 0.000 0.524 413 E N -0.114 120.196 120.200 0.184 0.000 2.077 413 E HA -0.207 4.144 4.350 0.001 0.000 0.193 413 E C 2.341 179.003 176.600 0.105 0.000 0.989 413 E CA 1.133 57.606 56.400 0.121 0.000 0.800 413 E CB -0.148 29.611 29.700 0.100 0.000 0.746 413 E HN 0.359 nan 8.360 nan 0.000 0.452 414 A N 1.026 123.906 122.820 0.099 0.000 1.933 414 A HA -0.067 4.253 4.320 0.001 0.000 0.218 414 A C 2.339 179.995 177.584 0.120 0.000 1.175 414 A CA 1.690 53.783 52.037 0.093 0.000 0.628 414 A CB -0.616 18.432 19.000 0.080 0.000 0.814 414 A HN 0.418 nan 8.150 nan 0.000 0.444 415 A N -0.204 122.704 122.820 0.146 0.000 1.897 415 A HA -0.111 4.210 4.320 0.001 0.000 0.215 415 A C 2.244 179.913 177.584 0.141 0.000 1.181 415 A CA 1.571 53.708 52.037 0.166 0.000 0.620 415 A CB -0.470 18.631 19.000 0.168 0.000 0.821 415 A HN 0.568 nan 8.150 nan 0.000 0.443 416 R N -0.096 120.472 120.500 0.114 0.000 2.081 416 R HA -0.133 4.207 4.340 0.001 0.000 0.235 416 R C 2.103 178.452 176.300 0.081 0.000 1.131 416 R CA 2.245 58.395 56.100 0.083 0.000 0.960 416 R CB -0.494 29.845 30.300 0.065 0.000 0.856 416 R HN 0.593 nan 8.270 nan 0.000 0.436 417 T N -3.715 110.888 114.554 0.080 0.000 3.065 417 T HA 0.190 4.541 4.350 0.001 0.000 0.252 417 T C 1.331 176.074 174.700 0.070 0.000 1.099 417 T CA 0.503 62.644 62.100 0.067 0.000 1.063 417 T CB 0.410 69.312 68.868 0.057 0.000 0.948 417 T HN 0.463 nan 8.240 nan 0.000 0.506 418 G N 1.600 110.455 108.800 0.091 0.000 2.168 418 G HA2 -0.269 3.692 3.960 0.001 0.000 0.257 418 G HA3 -0.269 3.692 3.960 0.001 0.000 0.257 418 G C 0.082 175.018 174.900 0.059 0.000 0.997 418 G CA 0.268 45.420 45.100 0.087 0.000 0.708 418 G HN 0.717 nan 8.290 nan 0.000 0.520 419 R N 0.079 120.613 120.500 0.056 0.000 2.892 419 R HA 0.595 4.935 4.340 0.001 0.000 0.265 419 R C -2.483 173.841 176.300 0.039 0.000 1.025 419 R CA -1.928 54.196 56.100 0.039 0.000 0.982 419 R CB 2.080 32.399 30.300 0.033 0.000 1.185 419 R HN 0.105 nan 8.270 nan 0.000 0.484 420 P HA 0.128 nan 4.420 nan 0.000 0.274 420 P C -0.825 176.482 177.300 0.011 0.000 1.231 420 P CA -0.242 62.867 63.100 0.014 0.000 0.790 420 P CB 1.044 32.743 31.700 -0.001 0.000 0.951 421 V N 2.924 122.838 119.914 0.001 0.000 2.487 421 V HA 0.253 4.373 4.120 0.001 0.000 0.298 421 V C 0.558 176.626 176.094 -0.044 0.000 1.028 421 V CA -0.856 61.446 62.300 0.004 0.000 0.860 421 V CB 1.389 33.231 31.823 0.033 0.000 0.991 421 V HN 0.626 nan 8.190 nan 0.000 0.427 422 N N 2.908 121.586 118.700 -0.036 0.000 2.470 422 N HA 0.089 4.829 4.740 0.001 0.000 0.268 422 N C 0.594 176.003 175.510 -0.169 0.000 1.136 422 N CA 0.475 53.470 53.050 -0.091 0.000 0.961 422 N CB 1.694 40.157 38.487 -0.040 0.000 1.067 422 N HN 0.871 nan 8.380 nan 0.000 0.468 423 T N -0.720 113.588 114.554 -0.410 0.000 3.252 423 T HA 0.061 4.411 4.350 0.001 0.000 0.286 423 T C 0.163 174.217 174.700 -1.078 0.000 1.013 423 T CA -0.547 60.941 62.100 -1.020 0.000 0.914 423 T CB -0.079 68.128 68.868 -1.102 0.000 1.131 423 T HN 0.289 nan 8.240 nan 0.000 0.529 424 D N 2.059 122.170 120.400 -0.480 0.000 2.767 424 D HA 0.129 4.769 4.640 0.001 0.000 0.231 424 D C 0.335 176.574 176.300 -0.102 0.000 1.105 424 D CA -0.822 53.002 54.000 -0.293 0.000 1.024 424 D CB -0.499 40.213 40.800 -0.147 0.000 1.123 424 D HN 0.746 nan 8.370 nan 0.000 0.470 425 W N 0.748 122.059 121.300 0.019 0.000 3.316 425 W HA 0.433 5.094 4.660 0.001 0.000 0.327 425 W C 1.063 177.615 176.519 0.054 0.000 1.232 425 W CA -0.500 56.864 57.345 0.031 0.000 1.805 425 W CB -0.688 28.787 29.460 0.026 0.000 1.090 425 W HN 0.193 nan 8.180 nan 0.000 0.654 426 G N 0.801 109.762 108.800 0.269 0.000 2.204 426 G HA2 -0.347 3.613 3.960 0.001 0.000 0.244 426 G HA3 -0.347 3.613 3.960 0.001 0.000 0.244 426 G C -0.432 174.634 174.900 0.276 0.000 1.062 426 G CA -0.174 45.048 45.100 0.204 0.000 0.798 426 G HN 0.512 nan 8.290 nan 0.000 0.496 427 Y N 0.435 120.892 120.300 0.260 0.000 2.442 427 Y HA 0.496 5.046 4.550 0.000 0.000 0.330 427 Y C 0.147 176.124 175.900 0.127 0.000 1.129 427 Y CA -0.424 57.806 58.100 0.217 0.000 1.365 427 Y CB 1.153 39.789 38.460 0.295 0.000 1.233 427 Y HN 0.227 nan 8.280 nan 0.000 0.529 428 V N 7.913 127.456 119.914 -0.617 0.000 2.444 428 V HA 0.325 4.445 4.120 0.001 0.000 0.294 428 V C -0.458 175.129 176.094 -0.845 0.000 1.022 428 V CA -1.098 60.886 62.300 -0.527 0.000 0.850 428 V CB 1.342 33.022 31.823 -0.238 0.000 0.992 428 V HN 0.625 nan 8.190 nan 0.000 0.426 429 R N 3.647 123.736 120.500 -0.684 0.000 2.357 429 R HA 0.178 4.518 4.340 0.001 0.000 0.330 429 R C 0.087 176.154 176.300 -0.389 0.000 1.102 429 R CA -0.087 55.639 56.100 -0.623 0.000 0.974 429 R CB -0.109 29.633 30.300 -0.930 0.000 1.002 429 R HN 0.749 nan 8.270 nan 0.000 0.463 430 Q N 3.149 122.785 119.800 -0.275 0.000 2.271 430 Q HA 0.283 4.624 4.340 0.001 0.000 0.273 430 Q C 0.932 176.851 176.000 -0.135 0.000 1.051 430 Q CA 1.521 57.229 55.803 -0.158 0.000 0.901 430 Q CB 0.539 29.224 28.738 -0.088 0.000 1.174 430 Q HN 0.823 nan 8.270 nan 0.000 0.385 431 G N 2.559 111.291 108.800 -0.112 0.000 2.176 431 G HA2 -0.071 3.889 3.960 0.001 0.000 0.253 431 G HA3 -0.071 3.889 3.960 0.001 0.000 0.253 431 G C 0.583 175.414 174.900 -0.115 0.000 0.979 431 G CA 0.090 45.139 45.100 -0.086 0.000 0.641 431 G HN 1.786 nan 8.290 nan 0.000 0.530 432 G N -1.881 106.806 108.800 -0.189 0.000 2.795 432 G HA2 0.152 4.112 3.960 0.001 0.000 0.664 432 G HA3 0.152 4.112 3.960 0.001 0.000 0.664 432 G C -0.137 174.579 174.900 -0.307 0.000 1.381 432 G CA -0.015 44.974 45.100 -0.186 0.000 0.853 432 G HN 1.203 nan 8.290 nan 0.000 0.545 433 Y N 0.000 120.246 120.300 -0.090 0.000 2.660 433 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 433 Y CA 0.000 58.014 58.100 -0.144 0.000 1.940 433 Y CB 0.000 38.436 38.460 -0.040 0.000 1.050 433 Y HN 0.000 nan 8.280 nan 0.000 0.758