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 2qc2_1_A DATA FIRST_RESID 0 DATA SEQUENCE SSGFRKMAFP SGKVEGCMVQ VTCGTTTLNG LWLDDTVYCP RHVICTAEDM DATA SEQUENCE LNPNYEDLLI RKSNHSFLVQ AGNVQLRVIG HSMQNCLLRL KVDTSNPKTP DATA SEQUENCE KYKFVRIQPG QTFSVLACYN GSPSGVYQCA MRPNHTIKGS FLNGSCGSVG DATA SEQUENCE FNIDYDCVSF CYMHHMELPT GVHAGTDLEG KFYGPFVDRQ TAQAAGTDTT DATA SEQUENCE ITLNVLAWLY AAVIAGDRWF LNRFTTTLND FNLVAMKYNY EPLTQDHVDI DATA SEQUENCE LGPLSAQTGI AVLDMCAALK ELLQNGMNGR TILGSTILED EFTPFDVVRQ DATA SEQUENCE CSGVT 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.595 174.600 -0.008 0.000 1.055 0 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 0 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 1 S N 0.288 115.982 115.700 -0.011 0.000 3.642 1 S HA 0.878 5.431 4.470 0.138 0.000 0.312 1 S C 0.117 174.740 174.600 0.039 0.000 1.117 1 S CA -0.490 57.716 58.200 0.010 0.000 1.104 1 S CB 0.818 64.020 63.200 0.004 0.000 1.397 1 S HN 0.572 nan 8.310 nan 0.000 0.756 2 G N 0.466 109.308 108.800 0.070 0.000 2.416 2 G HA2 0.705 4.748 3.960 0.138 0.000 0.329 2 G HA3 0.705 4.748 3.960 0.138 0.000 0.329 2 G C -2.023 173.021 174.900 0.239 0.000 1.173 2 G CA -0.193 44.974 45.100 0.111 0.000 0.929 2 G HN 0.298 nan 8.290 nan 0.000 0.475 3 F N 1.492 121.421 119.950 -0.036 0.000 3.152 3 F HA 0.489 5.099 4.527 0.138 0.000 0.367 3 F C -0.176 175.572 175.800 -0.086 0.000 1.272 3 F CA -1.002 56.959 58.000 -0.064 0.000 1.172 3 F CB 1.784 40.725 39.000 -0.098 0.000 1.552 3 F HN 0.413 nan 8.300 nan 0.000 0.616 4 R N 3.038 123.373 120.500 -0.275 0.000 2.457 4 R HA 0.353 4.776 4.340 0.138 0.000 0.284 4 R C -0.386 175.697 176.300 -0.363 0.000 1.024 4 R CA -0.665 55.292 56.100 -0.238 0.000 1.025 4 R CB 0.982 31.192 30.300 -0.150 0.000 1.063 4 R HN 0.470 nan 8.270 nan 0.000 0.493 5 K N 4.750 124.999 120.400 -0.252 0.000 2.310 5 K HA 0.152 4.555 4.320 0.138 0.000 0.290 5 K C -0.710 175.817 176.600 -0.122 0.000 1.077 5 K CA 0.221 56.394 56.287 -0.189 0.000 0.922 5 K CB 0.365 32.787 32.500 -0.130 0.000 1.057 5 K HN 0.527 nan 8.250 nan 0.000 0.479 6 M N 2.688 122.220 119.600 -0.114 0.000 2.598 6 M HA 0.440 5.003 4.480 0.138 0.000 0.317 6 M C -0.208 175.993 176.300 -0.163 0.000 1.201 6 M CA -0.958 54.263 55.300 -0.132 0.000 0.971 6 M CB 2.023 34.526 32.600 -0.163 0.000 1.657 6 M HN 0.583 nan 8.290 nan 0.000 0.470 7 A N 1.034 123.773 122.820 -0.135 0.000 2.294 7 A HA 0.791 5.194 4.320 0.138 0.000 0.330 7 A C -1.024 176.482 177.584 -0.131 0.000 1.133 7 A CA -0.557 51.398 52.037 -0.137 0.000 0.836 7 A CB 0.488 19.456 19.000 -0.053 0.000 1.190 7 A HN 0.647 nan 8.150 nan 0.000 0.492 8 F N 0.972 120.896 119.950 -0.043 0.000 2.471 8 F HA 0.335 4.944 4.527 0.136 0.000 0.353 8 F C -1.662 174.223 175.800 0.140 0.000 1.113 8 F CA -1.171 56.860 58.000 0.052 0.000 1.262 8 F CB 0.238 39.289 39.000 0.085 0.000 1.146 8 F HN 0.310 nan 8.300 nan 0.000 0.578 9 P HA -0.038 nan 4.420 nan 0.000 0.262 9 P C 0.226 177.698 177.300 0.287 0.000 1.182 9 P CA 0.410 63.649 63.100 0.232 0.000 0.761 9 P CB 0.515 32.320 31.700 0.174 0.000 0.795 10 S N 1.590 117.435 115.700 0.241 0.000 2.558 10 S HA 0.017 4.569 4.470 0.138 0.000 0.217 10 S C 2.077 176.715 174.600 0.064 0.000 0.975 10 S CA 0.432 58.768 58.200 0.226 0.000 0.912 10 S CB -0.830 62.514 63.200 0.240 0.000 0.776 10 S HN 0.487 nan 8.310 nan 0.000 0.526 11 G N 2.749 111.582 108.800 0.055 0.000 2.553 11 G HA2 -0.301 3.741 3.960 0.138 0.000 0.218 11 G HA3 -0.301 3.741 3.960 0.138 0.000 0.218 11 G C 1.443 176.324 174.900 -0.032 0.000 1.195 11 G CA 1.194 46.304 45.100 0.018 0.000 0.779 11 G HN 0.562 nan 8.290 nan 0.000 0.577 12 K N -0.406 119.954 120.400 -0.066 0.000 2.089 12 K HA -0.091 4.312 4.320 0.138 0.000 0.210 12 K C 2.554 179.071 176.600 -0.140 0.000 1.048 12 K CA 1.493 57.716 56.287 -0.108 0.000 0.926 12 K CB -0.271 32.141 32.500 -0.147 0.000 0.714 12 K HN 0.280 nan 8.250 nan 0.000 0.448 13 V N 0.945 120.708 119.914 -0.251 0.000 2.788 13 V HA -0.134 4.069 4.120 0.138 0.000 0.251 13 V C 1.819 177.862 176.094 -0.084 0.000 1.068 13 V CA 1.324 63.491 62.300 -0.221 0.000 1.090 13 V CB -0.329 31.145 31.823 -0.582 0.000 0.710 13 V HN 0.287 nan 8.190 nan 0.000 0.467 14 E N 1.108 121.278 120.200 -0.050 0.000 2.058 14 E HA -0.187 4.246 4.350 0.138 0.000 0.194 14 E C 2.136 178.744 176.600 0.012 0.000 0.997 14 E CA 1.411 57.815 56.400 0.006 0.000 0.801 14 E CB -0.444 29.272 29.700 0.027 0.000 0.746 14 E HN 0.617 nan 8.360 nan 0.000 0.450 15 G N -0.653 108.144 108.800 -0.005 0.000 2.990 15 G HA2 -0.125 3.918 3.960 0.138 0.000 0.206 15 G HA3 -0.125 3.918 3.960 0.138 0.000 0.206 15 G C 0.774 175.666 174.900 -0.013 0.000 1.169 15 G CA 0.158 45.256 45.100 -0.003 0.000 0.819 15 G HN 0.268 nan 8.290 nan 0.000 0.517 16 C N -0.012 119.289 119.300 0.002 0.000 3.491 16 C HA 0.422 4.965 4.460 0.138 0.000 0.298 16 C C 0.389 175.427 174.990 0.079 0.000 1.424 16 C CA -0.755 58.269 59.018 0.009 0.000 1.772 16 C CB -0.480 27.220 27.740 -0.065 0.000 2.447 16 C HN 0.275 nan 8.230 nan 0.000 0.670 17 M N 2.695 122.336 119.600 0.068 0.000 2.108 17 M HA 0.447 5.010 4.480 0.138 0.000 0.354 17 M C -0.131 176.210 176.300 0.069 0.000 1.229 17 M CA 0.088 55.413 55.300 0.042 0.000 1.081 17 M CB 0.399 33.008 32.600 0.015 0.000 1.606 17 M HN 0.184 nan 8.290 nan 0.000 0.467 18 V N 1.607 121.534 119.914 0.023 0.000 3.113 18 V HA 0.667 4.870 4.120 0.138 0.000 0.316 18 V C -0.650 175.397 176.094 -0.078 0.000 1.125 18 V CA -1.022 61.254 62.300 -0.039 0.000 1.026 18 V CB 2.069 33.800 31.823 -0.153 0.000 1.080 18 V HN 0.863 nan 8.190 nan 0.000 0.444 19 Q N 0.976 120.722 119.800 -0.089 0.000 2.271 19 Q HA 0.695 5.117 4.340 0.138 0.000 0.258 19 Q C -1.652 174.286 176.000 -0.103 0.000 0.936 19 Q CA -0.595 55.160 55.803 -0.078 0.000 0.909 19 Q CB 2.012 30.723 28.738 -0.045 0.000 1.253 19 Q HN 0.789 nan 8.270 nan 0.000 0.440 20 V N 3.329 123.185 119.914 -0.097 0.000 2.495 20 V HA 0.511 4.714 4.120 0.138 0.000 0.298 20 V C -0.583 175.485 176.094 -0.044 0.000 1.031 20 V CA -0.547 61.697 62.300 -0.094 0.000 0.871 20 V CB 1.961 33.701 31.823 -0.139 0.000 0.988 20 V HN 0.883 nan 8.190 nan 0.000 0.432 21 T N 2.969 117.519 114.554 -0.007 0.000 2.890 21 T HA 0.275 4.708 4.350 0.138 0.000 0.295 21 T C -0.707 174.027 174.700 0.057 0.000 0.993 21 T CA -0.305 61.804 62.100 0.016 0.000 0.979 21 T CB 1.168 70.037 68.868 0.002 0.000 0.967 21 T HN 0.703 nan 8.240 nan 0.000 0.441 22 C N 4.365 123.704 119.300 0.066 0.000 3.003 22 C HA 0.727 5.269 4.460 0.138 0.000 0.241 22 C C 1.327 176.324 174.990 0.011 0.000 1.224 22 C CA 0.787 59.846 59.018 0.068 0.000 1.560 22 C CB -1.859 25.995 27.740 0.190 0.000 1.768 22 C HN 1.288 nan 8.230 nan 0.000 0.440 23 G N 3.043 111.837 108.800 -0.010 0.000 2.742 23 G HA2 -0.293 3.749 3.960 0.138 0.000 0.255 23 G HA3 -0.293 3.749 3.960 0.138 0.000 0.255 23 G C 1.065 175.965 174.900 0.000 0.000 1.322 23 G CA 0.744 45.836 45.100 -0.015 0.000 0.967 23 G HN 0.814 nan 8.290 nan 0.000 0.556 24 T N 1.329 115.887 114.554 0.007 0.000 3.043 24 T HA 0.295 4.727 4.350 0.138 0.000 0.263 24 T C 1.413 176.129 174.700 0.027 0.000 1.094 24 T CA 2.302 64.411 62.100 0.015 0.000 1.127 24 T CB -0.765 68.112 68.868 0.015 0.000 0.905 24 T HN 1.514 nan 8.240 nan 0.000 0.490 25 T N 0.677 115.250 114.554 0.033 0.000 2.845 25 T HA 0.574 5.007 4.350 0.138 0.000 0.288 25 T C -0.474 174.243 174.700 0.028 0.000 0.980 25 T CA -0.598 61.528 62.100 0.042 0.000 1.071 25 T CB 1.538 70.442 68.868 0.060 0.000 0.941 25 T HN -0.008 nan 8.240 nan 0.000 0.487 26 T N 4.138 118.707 114.554 0.026 0.000 2.906 26 T HA 0.553 4.986 4.350 0.138 0.000 0.302 26 T C -0.434 174.264 174.700 -0.003 0.000 1.002 26 T CA -0.684 61.422 62.100 0.009 0.000 0.988 26 T CB 0.469 69.348 68.868 0.019 0.000 0.972 26 T HN 0.707 nan 8.240 nan 0.000 0.447 27 L N 1.838 123.035 121.223 -0.045 0.000 2.225 27 L HA 0.832 5.254 4.340 0.138 0.000 0.257 27 L C -0.288 176.519 176.870 -0.105 0.000 1.101 27 L CA -1.035 53.757 54.840 -0.079 0.000 1.073 27 L CB 0.476 42.455 42.059 -0.134 0.000 1.627 27 L HN 0.207 nan 8.230 nan 0.000 0.518 28 N N -0.722 117.890 118.700 -0.146 0.000 2.430 28 N HA 0.726 5.549 4.740 0.138 0.000 0.298 28 N C -0.760 174.649 175.510 -0.169 0.000 1.130 28 N CA -0.087 52.875 53.050 -0.146 0.000 0.894 28 N CB 1.889 40.279 38.487 -0.160 0.000 1.209 28 N HN 0.999 nan 8.380 nan 0.000 0.503 29 G N 0.139 108.854 108.800 -0.143 0.000 2.638 29 G HA2 0.472 4.515 3.960 0.138 0.000 0.302 29 G HA3 0.472 4.515 3.960 0.138 0.000 0.302 29 G C -1.181 173.660 174.900 -0.097 0.000 1.365 29 G CA -0.539 44.476 45.100 -0.142 0.000 0.987 29 G HN 0.406 nan 8.290 nan 0.000 0.495 30 L N 1.774 122.938 121.223 -0.098 0.000 2.276 30 L HA 0.500 4.922 4.340 0.138 0.000 0.286 30 L C -1.026 175.898 176.870 0.090 0.000 1.061 30 L CA -0.947 53.819 54.840 -0.123 0.000 0.807 30 L CB 0.993 42.825 42.059 -0.379 0.000 1.177 30 L HN 0.634 nan 8.230 nan 0.000 0.429 31 W N 7.973 129.191 121.300 -0.138 0.000 2.322 31 W HA 0.499 5.241 4.660 0.137 0.000 0.321 31 W C -1.810 174.657 176.519 -0.087 0.000 0.991 31 W CA -1.160 56.138 57.345 -0.079 0.000 1.448 31 W CB 0.552 29.967 29.460 -0.075 0.000 1.239 31 W HN 0.219 nan 8.180 nan 0.000 0.399 32 L N 7.830 129.086 121.223 0.055 0.000 2.325 32 L HA 0.343 4.766 4.340 0.138 0.000 0.281 32 L C 0.671 177.537 176.870 -0.008 0.000 1.004 32 L CA -0.603 54.150 54.840 -0.146 0.000 0.823 32 L CB 1.548 43.368 42.059 -0.399 0.000 1.236 32 L HN 0.393 nan 8.230 nan 0.000 0.415 33 D N 1.832 122.167 120.400 -0.109 0.000 3.996 33 D HA -0.272 4.451 4.640 0.138 0.000 0.140 33 D C 0.313 176.640 176.300 0.045 0.000 0.829 33 D CA 2.168 56.152 54.000 -0.027 0.000 1.111 33 D CB -0.309 40.542 40.800 0.086 0.000 0.516 33 D HN 0.938 nan 8.370 nan 0.000 0.517 34 D N 0.661 121.140 120.400 0.133 0.000 2.670 34 D HA 0.220 4.943 4.640 0.138 0.000 0.255 34 D C -0.544 175.843 176.300 0.145 0.000 1.286 34 D CA 0.021 54.138 54.000 0.194 0.000 0.830 34 D CB 0.102 40.970 40.800 0.112 0.000 1.065 34 D HN 0.151 nan 8.370 nan 0.000 0.486 35 T N -0.496 114.154 114.554 0.159 0.000 2.886 35 T HA 0.489 4.922 4.350 0.138 0.000 0.292 35 T C -0.613 174.071 174.700 -0.027 0.000 1.012 35 T CA -0.633 61.433 62.100 -0.057 0.000 0.982 35 T CB 2.535 71.275 68.868 -0.214 0.000 1.018 35 T HN -0.116 nan 8.240 nan 0.000 0.451 36 V N 3.581 123.357 119.914 -0.229 0.000 2.409 36 V HA 0.449 4.651 4.120 0.138 0.000 0.291 36 V C -1.177 174.724 176.094 -0.322 0.000 1.020 36 V CA -0.910 61.294 62.300 -0.161 0.000 0.848 36 V CB 0.638 32.313 31.823 -0.246 0.000 0.990 36 V HN 0.829 nan 8.190 nan 0.000 0.430 37 Y N 3.640 123.847 120.300 -0.156 0.000 2.376 37 Y HA 0.735 5.367 4.550 0.137 0.000 0.325 37 Y C 0.573 176.318 175.900 -0.258 0.000 1.199 37 Y CA -0.476 57.499 58.100 -0.208 0.000 1.206 37 Y CB 1.776 40.093 38.460 -0.239 0.000 1.229 37 Y HN 0.897 nan 8.280 nan 0.000 0.480 38 C N 0.267 119.492 119.300 -0.126 0.000 3.231 38 C HA 0.504 5.047 4.460 0.138 0.000 0.343 38 C C -3.179 171.666 174.990 -0.241 0.000 1.349 38 C CA -2.248 56.635 59.018 -0.225 0.000 1.209 38 C CB 1.189 28.784 27.740 -0.241 0.000 1.475 38 C HN 0.510 nan 8.230 nan 0.000 0.460 39 P HA 0.280 nan 4.420 nan 0.000 0.268 39 P C 0.676 177.871 177.300 -0.175 0.000 1.204 39 P CA -0.013 62.944 63.100 -0.238 0.000 0.768 39 P CB 0.473 31.911 31.700 -0.438 0.000 0.842 40 R N 3.823 124.302 120.500 -0.036 0.000 2.189 40 R HA -0.124 4.299 4.340 0.138 0.000 0.218 40 R C 1.497 177.930 176.300 0.222 0.000 1.074 40 R CA 1.093 57.197 56.100 0.007 0.000 0.991 40 R CB -0.893 29.340 30.300 -0.112 0.000 0.883 40 R HN 0.615 nan 8.270 nan 0.000 0.457 41 H N 0.507 119.731 119.070 0.257 0.000 2.573 41 H HA 0.040 4.682 4.556 0.144 0.000 0.279 41 H C 1.276 176.724 175.328 0.200 0.000 1.066 41 H CA 0.595 56.864 56.048 0.368 0.000 1.179 41 H CB 0.175 30.119 29.762 0.303 0.000 1.303 41 H HN 0.174 nan 8.280 nan 0.000 0.626 42 V N 1.878 121.772 119.914 -0.033 0.000 3.129 42 V HA -0.081 4.122 4.120 0.138 0.000 0.259 42 V C 2.026 178.184 176.094 0.107 0.000 1.116 42 V CA 0.778 63.061 62.300 -0.027 0.000 1.127 42 V CB -0.529 31.244 31.823 -0.084 0.000 0.742 42 V HN 0.602 nan 8.190 nan 0.000 0.474 43 I N -2.113 118.560 120.570 0.172 0.000 3.749 43 I HA 0.263 4.516 4.170 0.138 0.000 0.314 43 I C 0.406 176.564 176.117 0.068 0.000 1.278 43 I CA -0.233 61.157 61.300 0.151 0.000 1.158 43 I CB -0.896 37.224 38.000 0.200 0.000 1.018 43 I HN 0.152 nan 8.210 nan 0.000 0.435 44 C N 0.015 119.368 119.300 0.087 0.000 2.562 44 C HA 0.688 5.231 4.460 0.138 0.000 0.332 44 C C 0.915 175.937 174.990 0.053 0.000 1.201 44 C CA -0.133 58.909 59.018 0.040 0.000 1.803 44 C CB 1.986 29.758 27.740 0.053 0.000 2.328 44 C HN 0.564 nan 8.230 nan 0.000 0.500 45 T N -0.190 114.378 114.554 0.023 0.000 2.664 45 T HA 0.566 4.999 4.350 0.138 0.000 0.232 45 T C 1.232 175.946 174.700 0.024 0.000 0.958 45 T CA 0.745 62.860 62.100 0.025 0.000 1.095 45 T CB 0.244 69.116 68.868 0.007 0.000 1.938 45 T HN 0.794 nan 8.240 nan 0.000 0.536 46 A N 1.106 123.935 122.820 0.015 0.000 1.904 46 A HA -0.019 4.383 4.320 0.138 0.000 0.207 46 A C 1.928 179.515 177.584 0.005 0.000 1.231 46 A CA 1.577 53.622 52.037 0.013 0.000 0.655 46 A CB -1.252 17.753 19.000 0.009 0.000 0.875 46 A HN 0.803 nan 8.150 nan 0.000 0.478 47 E N 0.453 120.652 120.200 -0.002 0.000 2.418 47 E HA -0.097 4.336 4.350 0.138 0.000 0.197 47 E C 1.355 177.945 176.600 -0.017 0.000 1.026 47 E CA 0.707 57.103 56.400 -0.007 0.000 0.862 47 E CB -0.422 29.274 29.700 -0.007 0.000 0.799 47 E HN 0.567 nan 8.360 nan 0.000 0.518 48 D N 0.768 121.153 120.400 -0.025 0.000 2.149 48 D HA -0.144 4.579 4.640 0.138 0.000 0.198 48 D C 1.613 177.881 176.300 -0.052 0.000 0.990 48 D CA 0.665 54.635 54.000 -0.050 0.000 0.839 48 D CB -0.128 40.629 40.800 -0.070 0.000 0.948 48 D HN 0.204 nan 8.370 nan 0.000 0.460 49 M N 0.459 120.043 119.600 -0.027 0.000 2.703 49 M HA -0.110 4.453 4.480 0.138 0.000 0.253 49 M C 1.501 177.799 176.300 -0.003 0.000 1.060 49 M CA 0.469 55.764 55.300 -0.007 0.000 1.059 49 M CB -0.232 32.371 32.600 0.004 0.000 1.399 49 M HN 0.059 nan 8.290 nan 0.000 0.526 50 L N -0.855 120.362 121.223 -0.011 0.000 2.341 50 L HA 0.025 4.448 4.340 0.138 0.000 0.214 50 L C 0.831 177.702 176.870 0.001 0.000 1.115 50 L CA 1.224 56.062 54.840 -0.004 0.000 0.820 50 L CB -0.481 41.574 42.059 -0.007 0.000 0.944 50 L HN 0.518 nan 8.230 nan 0.000 0.452 51 N N -0.823 117.874 118.700 -0.005 0.000 3.624 51 N HA 0.034 4.857 4.740 0.138 0.000 0.131 51 N C -2.514 172.985 175.510 -0.018 0.000 0.987 51 N CA -0.609 52.447 53.050 0.009 0.000 2.687 51 N CB 0.490 38.983 38.487 0.008 0.000 1.443 51 N HN -0.104 nan 8.380 nan 0.000 0.765 52 P HA 0.022 nan 4.420 nan 0.000 0.269 52 P C -0.530 176.698 177.300 -0.120 0.000 1.205 52 P CA 0.235 63.191 63.100 -0.239 0.000 0.780 52 P CB 0.469 31.757 31.700 -0.687 0.000 0.858 53 N N 0.463 119.090 118.700 -0.121 0.000 2.806 53 N HA 0.131 4.953 4.740 0.138 0.000 0.315 53 N C 0.435 175.965 175.510 0.032 0.000 1.738 53 N CA -0.224 52.831 53.050 0.009 0.000 0.993 53 N CB -0.526 37.963 38.487 0.003 0.000 1.324 53 N HN 0.265 nan 8.380 nan 0.000 0.493 54 Y N 0.781 121.108 120.300 0.045 0.000 1.931 54 Y HA -0.428 4.203 4.550 0.135 0.000 0.240 54 Y C 1.971 177.905 175.900 0.057 0.000 1.189 54 Y CA 2.242 60.377 58.100 0.057 0.000 1.059 54 Y CB -0.591 37.908 38.460 0.065 0.000 0.880 54 Y HN 0.355 nan 8.280 nan 0.000 0.507 55 E N -0.263 120.080 120.200 0.238 0.000 2.196 55 E HA -0.326 4.107 4.350 0.138 0.000 0.222 55 E C 1.718 178.383 176.600 0.109 0.000 1.072 55 E CA 2.046 58.532 56.400 0.143 0.000 0.902 55 E CB -0.660 29.101 29.700 0.103 0.000 0.780 55 E HN 0.669 nan 8.360 nan 0.000 0.467 56 D N -0.396 120.053 120.400 0.082 0.000 2.084 56 D HA -0.065 4.658 4.640 0.138 0.000 0.199 56 D C 1.864 178.191 176.300 0.045 0.000 0.981 56 D CA 0.800 54.830 54.000 0.050 0.000 0.841 56 D CB -0.232 40.584 40.800 0.027 0.000 0.997 56 D HN 0.141 nan 8.370 nan 0.000 0.454 57 L N 0.094 121.331 121.223 0.023 0.000 2.351 57 L HA -0.132 4.291 4.340 0.138 0.000 0.220 57 L C 1.996 178.894 176.870 0.046 0.000 1.127 57 L CA 0.461 55.303 54.840 0.002 0.000 0.786 57 L CB -0.110 41.912 42.059 -0.062 0.000 0.914 57 L HN 0.261 nan 8.230 nan 0.000 0.443 58 L N -1.118 120.169 121.223 0.107 0.000 2.313 58 L HA -0.110 4.313 4.340 0.138 0.000 0.214 58 L C 1.947 178.913 176.870 0.159 0.000 1.119 58 L CA 1.209 56.149 54.840 0.166 0.000 0.809 58 L CB -0.263 41.928 42.059 0.222 0.000 0.933 58 L HN 0.161 nan 8.230 nan 0.000 0.449 59 I N -0.705 119.930 120.570 0.108 0.000 2.500 59 I HA -0.137 4.116 4.170 0.138 0.000 0.252 59 I C 2.361 178.509 176.117 0.052 0.000 1.142 59 I CA 0.873 62.231 61.300 0.096 0.000 1.451 59 I CB -0.425 37.612 38.000 0.063 0.000 1.093 59 I HN 0.249 nan 8.210 nan 0.000 0.430 60 R N 1.291 121.802 120.500 0.019 0.000 2.080 60 R HA -0.087 4.336 4.340 0.138 0.000 0.236 60 R C 0.836 177.100 176.300 -0.060 0.000 1.137 60 R CA 0.825 56.913 56.100 -0.020 0.000 0.943 60 R CB -0.655 29.625 30.300 -0.032 0.000 0.846 60 R HN 0.133 nan 8.270 nan 0.000 0.431 61 K N 1.601 121.946 120.400 -0.092 0.000 2.518 61 K HA -0.001 4.402 4.320 0.138 0.000 0.276 61 K C 0.173 176.612 176.600 -0.268 0.000 0.974 61 K CA 0.553 56.690 56.287 -0.250 0.000 0.986 61 K CB 0.451 32.762 32.500 -0.316 0.000 0.901 61 K HN 0.327 nan 8.250 nan 0.000 0.497 62 S N 0.778 116.258 115.700 -0.366 0.000 2.566 62 S HA 0.287 4.840 4.470 0.138 0.000 0.298 62 S C 0.696 175.114 174.600 -0.303 0.000 1.083 62 S CA -0.935 57.137 58.200 -0.213 0.000 0.978 62 S CB 1.440 64.584 63.200 -0.094 0.000 1.073 62 S HN 0.407 nan 8.310 nan 0.000 0.491 63 N N 1.123 119.787 118.700 -0.061 0.000 2.137 63 N HA -0.132 4.691 4.740 0.138 0.000 0.190 63 N C 1.072 176.530 175.510 -0.087 0.000 1.017 63 N CA 1.724 54.773 53.050 -0.002 0.000 0.859 63 N CB -0.706 37.825 38.487 0.072 0.000 1.002 63 N HN 0.761 nan 8.380 nan 0.000 0.428 64 H N -0.901 118.098 119.070 -0.119 0.000 2.524 64 H HA 0.199 4.838 4.556 0.138 0.000 0.282 64 H C 1.914 177.136 175.328 -0.176 0.000 1.016 64 H CA 0.724 56.709 56.048 -0.106 0.000 1.270 64 H CB 0.016 29.729 29.762 -0.083 0.000 1.394 64 H HN 0.106 nan 8.280 nan 0.000 0.568 65 S N 0.131 115.691 115.700 -0.233 0.000 2.382 65 S HA -0.087 4.466 4.470 0.138 0.000 0.228 65 S C 0.099 174.482 174.600 -0.361 0.000 1.027 65 S CA 0.666 58.633 58.200 -0.388 0.000 0.991 65 S CB -0.197 62.602 63.200 -0.668 0.000 0.823 65 S HN 0.173 nan 8.310 nan 0.000 0.469 66 F N 1.749 121.642 119.950 -0.096 0.000 2.445 66 F HA 0.432 5.042 4.527 0.137 0.000 0.359 66 F C -0.070 175.664 175.800 -0.109 0.000 1.101 66 F CA -1.489 56.445 58.000 -0.111 0.000 1.177 66 F CB 0.216 39.134 39.000 -0.138 0.000 1.110 66 F HN -0.012 nan 8.300 nan 0.000 0.522 67 L N 5.710 126.982 121.223 0.082 0.000 2.262 67 L HA 0.606 5.029 4.340 0.138 0.000 0.288 67 L C -0.922 175.927 176.870 -0.036 0.000 1.035 67 L CA -0.391 54.450 54.840 0.002 0.000 0.820 67 L CB 0.756 42.809 42.059 -0.009 0.000 1.204 67 L HN 0.331 nan 8.230 nan 0.000 0.424 68 V N 5.644 125.504 119.914 -0.090 0.000 2.409 68 V HA 0.558 4.761 4.120 0.138 0.000 0.291 68 V C -0.297 175.682 176.094 -0.191 0.000 1.020 68 V CA -0.551 61.648 62.300 -0.168 0.000 0.848 68 V CB 1.465 33.137 31.823 -0.252 0.000 0.990 68 V HN 0.797 nan 8.190 nan 0.000 0.430 69 Q N 2.703 122.397 119.800 -0.177 0.000 2.394 69 Q HA 0.842 5.265 4.340 0.138 0.000 0.273 69 Q C -0.733 175.173 176.000 -0.157 0.000 1.089 69 Q CA -0.803 54.910 55.803 -0.150 0.000 0.812 69 Q CB 2.894 31.584 28.738 -0.080 0.000 1.353 69 Q HN 0.850 nan 8.270 nan 0.000 0.438 70 A N 1.335 124.080 122.820 -0.125 0.000 2.545 70 A HA 0.712 5.114 4.320 0.138 0.000 0.300 70 A C 0.547 178.144 177.584 0.021 0.000 1.252 70 A CA 0.260 52.277 52.037 -0.034 0.000 0.753 70 A CB 0.044 19.047 19.000 0.004 0.000 1.144 70 A HN 0.944 nan 8.150 nan 0.000 0.457 71 G N 2.626 111.440 108.800 0.024 0.000 2.950 71 G HA2 -0.363 3.680 3.960 0.138 0.000 0.299 71 G HA3 -0.363 3.680 3.960 0.138 0.000 0.299 71 G C 0.754 175.662 174.900 0.013 0.000 1.310 71 G CA 0.834 45.952 45.100 0.030 0.000 0.994 71 G HN 0.771 nan 8.290 nan 0.000 0.575 72 N N -0.040 118.668 118.700 0.014 0.000 2.419 72 N HA 0.205 5.028 4.740 0.138 0.000 0.216 72 N C 0.938 176.444 175.510 -0.006 0.000 1.118 72 N CA 0.780 53.832 53.050 0.004 0.000 0.850 72 N CB 0.439 38.933 38.487 0.011 0.000 1.292 72 N HN 0.542 nan 8.380 nan 0.000 0.467 73 V N 2.781 122.696 119.914 0.002 0.000 2.843 73 V HA -0.091 4.112 4.120 0.138 0.000 0.305 73 V C 0.678 176.742 176.094 -0.050 0.000 1.120 73 V CA 0.507 62.804 62.300 -0.006 0.000 1.254 73 V CB 0.416 32.254 31.823 0.025 0.000 0.901 73 V HN 0.194 nan 8.190 nan 0.000 0.503 74 Q N 3.846 123.616 119.800 -0.051 0.000 2.331 74 Q HA 0.442 4.865 4.340 0.138 0.000 0.257 74 Q C -0.729 175.205 176.000 -0.110 0.000 0.957 74 Q CA -0.233 55.524 55.803 -0.077 0.000 0.923 74 Q CB 1.449 30.157 28.738 -0.050 0.000 1.212 74 Q HN 0.618 nan 8.270 nan 0.000 0.443 75 L N 3.571 124.682 121.223 -0.185 0.000 2.282 75 L HA 0.366 4.789 4.340 0.138 0.000 0.287 75 L C 0.709 177.472 176.870 -0.177 0.000 1.075 75 L CA -0.341 54.356 54.840 -0.238 0.000 0.839 75 L CB 0.596 42.368 42.059 -0.478 0.000 1.219 75 L HN 0.276 nan 8.230 nan 0.000 0.434 76 R N 2.952 123.379 120.500 -0.122 0.000 2.449 76 R HA 0.182 4.604 4.340 0.138 0.000 0.296 76 R C -0.496 175.734 176.300 -0.117 0.000 1.047 76 R CA -0.282 55.748 56.100 -0.118 0.000 1.018 76 R CB 1.079 31.323 30.300 -0.094 0.000 0.962 76 R HN 0.404 nan 8.270 nan 0.000 0.428 77 V N 8.101 127.944 119.914 -0.118 0.000 2.368 77 V HA 0.210 4.412 4.120 0.138 0.000 0.266 77 V C 0.686 176.746 176.094 -0.057 0.000 1.045 77 V CA -0.266 61.990 62.300 -0.073 0.000 0.899 77 V CB 0.697 32.515 31.823 -0.008 0.000 1.006 77 V HN 0.864 nan 8.190 nan 0.000 0.470 78 I N 4.725 125.278 120.570 -0.028 0.000 3.914 78 I HA 0.802 5.055 4.170 0.138 0.000 0.333 78 I C 0.495 176.637 176.117 0.041 0.000 1.449 78 I CA 0.103 61.400 61.300 -0.004 0.000 1.135 78 I CB -0.086 37.909 38.000 -0.008 0.000 1.073 78 I HN 0.713 nan 8.210 nan 0.000 0.401 79 G N 1.247 110.095 108.800 0.080 0.000 2.466 79 G HA2 0.512 4.555 3.960 0.138 0.000 0.291 79 G HA3 0.512 4.555 3.960 0.138 0.000 0.291 79 G C -1.780 173.224 174.900 0.173 0.000 1.460 79 G CA -0.493 44.666 45.100 0.097 0.000 0.791 79 G HN 0.563 nan 8.290 nan 0.000 0.505 80 H N -1.903 117.170 119.070 0.005 0.000 3.114 80 H HA 0.736 5.375 4.556 0.137 0.000 0.325 80 H C -1.195 174.130 175.328 -0.005 0.000 1.206 80 H CA -0.342 55.697 56.048 -0.015 0.000 1.316 80 H CB 1.248 31.068 29.762 0.097 0.000 1.981 80 H HN 1.419 nan 8.280 nan 0.000 0.527 81 S N 3.299 118.973 115.700 -0.043 0.000 2.537 81 S HA 0.481 5.034 4.470 0.138 0.000 0.271 81 S C -0.667 173.925 174.600 -0.014 0.000 1.148 81 S CA -1.058 57.104 58.200 -0.063 0.000 0.868 81 S CB 2.530 65.680 63.200 -0.084 0.000 1.115 81 S HN 0.800 nan 8.310 nan 0.000 0.461 82 M N 1.944 121.550 119.600 0.010 0.000 2.367 82 M HA 0.508 5.071 4.480 0.138 0.000 0.339 82 M C -1.000 175.294 176.300 -0.010 0.000 1.177 82 M CA -0.216 55.087 55.300 0.004 0.000 1.068 82 M CB 1.584 34.203 32.600 0.032 0.000 1.602 82 M HN 0.918 nan 8.290 nan 0.000 0.457 83 Q N 4.132 123.920 119.800 -0.021 0.000 2.444 83 Q HA 0.263 4.686 4.340 0.138 0.000 0.251 83 Q C -0.857 175.119 176.000 -0.040 0.000 0.939 83 Q CA -0.491 55.304 55.803 -0.014 0.000 0.740 83 Q CB 0.735 29.482 28.738 0.015 0.000 1.308 83 Q HN 1.106 nan 8.270 nan 0.000 0.461 84 N N 1.208 119.880 118.700 -0.045 0.000 1.742 84 N HA -0.263 4.559 4.740 0.138 0.000 0.162 84 N C 0.039 175.484 175.510 -0.108 0.000 0.678 84 N CA 1.989 55.000 53.050 -0.064 0.000 1.210 84 N CB -1.342 37.103 38.487 -0.071 0.000 1.358 84 N HN 0.674 nan 8.380 nan 0.000 0.440 85 C N 1.473 120.689 119.300 -0.140 0.000 2.688 85 C HA 0.525 5.068 4.460 0.138 0.000 0.297 85 C C 0.746 175.661 174.990 -0.124 0.000 1.308 85 C CA -0.518 58.382 59.018 -0.197 0.000 1.726 85 C CB -1.470 26.099 27.740 -0.286 0.000 1.982 85 C HN 0.193 nan 8.230 nan 0.000 0.604 86 L N 0.768 121.936 121.223 -0.090 0.000 2.334 86 L HA 0.591 5.014 4.340 0.138 0.000 0.272 86 L C -0.431 176.399 176.870 -0.067 0.000 1.020 86 L CA -0.482 54.326 54.840 -0.053 0.000 0.812 86 L CB 1.666 43.708 42.059 -0.027 0.000 1.264 86 L HN 0.109 nan 8.230 nan 0.000 0.439 87 L N 2.698 123.863 121.223 -0.097 0.000 2.325 87 L HA 0.487 4.910 4.340 0.138 0.000 0.281 87 L C -0.791 175.950 176.870 -0.216 0.000 1.004 87 L CA -0.545 54.210 54.840 -0.141 0.000 0.823 87 L CB 1.220 43.160 42.059 -0.198 0.000 1.236 87 L HN 0.623 nan 8.230 nan 0.000 0.415 88 R N 6.298 126.670 120.500 -0.212 0.000 2.239 88 R HA 0.480 4.903 4.340 0.138 0.000 0.332 88 R C -1.167 174.963 176.300 -0.283 0.000 0.988 88 R CA -0.525 55.373 56.100 -0.336 0.000 0.859 88 R CB 1.127 31.259 30.300 -0.279 0.000 1.148 88 R HN 0.570 nan 8.270 nan 0.000 0.482 89 L N 3.461 124.475 121.223 -0.348 0.000 2.265 89 L HA 0.341 4.763 4.340 0.138 0.000 0.289 89 L C 0.361 177.114 176.870 -0.195 0.000 1.033 89 L CA -0.734 53.946 54.840 -0.267 0.000 0.814 89 L CB 1.005 42.846 42.059 -0.363 0.000 1.203 89 L HN 0.257 nan 8.230 nan 0.000 0.423 90 K N 3.682 124.019 120.400 -0.105 0.000 2.297 90 K HA 0.381 4.784 4.320 0.138 0.000 0.286 90 K C -0.539 176.032 176.600 -0.048 0.000 1.053 90 K CA -0.189 56.061 56.287 -0.061 0.000 0.940 90 K CB 1.566 34.048 32.500 -0.030 0.000 1.019 90 K HN 0.438 nan 8.250 nan 0.000 0.475 91 V N -0.019 119.879 119.914 -0.026 0.000 2.881 91 V HA 0.330 4.532 4.120 0.138 0.000 0.316 91 V C 0.766 176.876 176.094 0.026 0.000 1.070 91 V CA -0.799 61.481 62.300 -0.033 0.000 0.976 91 V CB 1.748 33.515 31.823 -0.093 0.000 1.038 91 V HN 0.711 nan 8.190 nan 0.000 0.446 92 D N 0.069 120.477 120.400 0.013 0.000 2.324 92 D HA 0.063 4.786 4.640 0.138 0.000 0.235 92 D C 0.316 176.662 176.300 0.077 0.000 1.095 92 D CA 0.132 54.152 54.000 0.034 0.000 0.871 92 D CB -0.046 40.761 40.800 0.012 0.000 0.906 92 D HN 0.641 nan 8.370 nan 0.000 0.522 93 T N -0.205 114.436 114.554 0.145 0.000 2.928 93 T HA 0.275 4.707 4.350 0.138 0.000 0.296 93 T C -0.821 174.072 174.700 0.322 0.000 1.000 93 T CA -0.717 61.514 62.100 0.220 0.000 0.989 93 T CB 1.862 70.895 68.868 0.276 0.000 1.005 93 T HN -0.012 nan 8.240 nan 0.000 0.442 94 S N 2.650 118.443 115.700 0.155 0.000 2.548 94 S HA 0.218 4.771 4.470 0.138 0.000 0.277 94 S C 0.357 174.876 174.600 -0.136 0.000 1.315 94 S CA -0.623 57.606 58.200 0.048 0.000 1.050 94 S CB 0.127 63.328 63.200 0.000 0.000 0.918 94 S HN 0.638 nan 8.310 nan 0.000 0.497 95 N N 4.875 123.254 118.700 -0.535 0.000 2.416 95 N HA 0.221 5.044 4.740 0.138 0.000 0.265 95 N C -1.903 173.299 175.510 -0.514 0.000 1.195 95 N CA -1.816 50.588 53.050 -1.077 0.000 0.943 95 N CB 1.090 38.559 38.487 -1.696 0.000 1.115 95 N HN 0.335 nan 8.380 nan 0.000 0.481 96 P HA -0.081 nan 4.420 nan 0.000 0.222 96 P C 0.063 177.258 177.300 -0.175 0.000 1.147 96 P CA 1.347 64.334 63.100 -0.189 0.000 0.790 96 P CB 0.258 31.890 31.700 -0.114 0.000 0.780 97 K N -1.548 118.708 120.400 -0.240 0.000 2.387 97 K HA 0.129 4.532 4.320 0.138 0.000 0.198 97 K C 0.108 176.613 176.600 -0.158 0.000 1.022 97 K CA 0.050 56.239 56.287 -0.164 0.000 1.128 97 K CB -0.120 32.297 32.500 -0.139 0.000 0.853 97 K HN 0.037 nan 8.250 nan 0.000 0.523 98 T N 4.784 119.219 114.554 -0.198 0.000 2.831 98 T HA 0.031 4.463 4.350 0.138 0.000 0.291 98 T C -1.897 172.791 174.700 -0.020 0.000 0.981 98 T CA -0.658 61.369 62.100 -0.122 0.000 1.174 98 T CB 0.312 69.122 68.868 -0.096 0.000 0.929 98 T HN 0.177 nan 8.240 nan 0.000 0.532 99 P HA 0.337 nan 4.420 nan 0.000 0.285 99 P C -0.428 176.948 177.300 0.127 0.000 1.269 99 P CA -0.970 62.153 63.100 0.039 0.000 0.844 99 P CB 1.026 32.721 31.700 -0.007 0.000 1.094 100 K N 1.651 122.079 120.400 0.047 0.000 2.484 100 K HA 0.077 4.479 4.320 0.138 0.000 0.280 100 K C -0.600 176.033 176.600 0.055 0.000 1.013 100 K CA 0.391 56.683 56.287 0.008 0.000 1.029 100 K CB -0.226 32.255 32.500 -0.031 0.000 0.902 100 K HN 0.553 nan 8.250 nan 0.000 0.481 101 Y N 0.360 120.606 120.300 -0.090 0.000 2.705 101 Y HA 0.542 5.175 4.550 0.138 0.000 0.332 101 Y C -1.813 174.014 175.900 -0.122 0.000 1.221 101 Y CA -1.331 56.706 58.100 -0.105 0.000 1.059 101 Y CB 1.148 39.619 38.460 0.018 0.000 1.298 101 Y HN 0.566 nan 8.280 nan 0.000 0.459 102 K N 0.997 121.434 120.400 0.062 0.000 2.556 102 K HA 0.580 4.983 4.320 0.138 0.000 0.274 102 K C -2.165 174.638 176.600 0.338 0.000 0.966 102 K CA -0.808 55.465 56.287 -0.024 0.000 0.865 102 K CB 2.507 34.970 32.500 -0.063 0.000 1.444 102 K HN 0.700 nan 8.250 nan 0.000 0.433 103 F N 1.336 121.366 119.950 0.132 0.000 2.443 103 F HA 0.590 5.202 4.527 0.141 0.000 0.335 103 F C -0.235 175.592 175.800 0.046 0.000 1.104 103 F CA -1.350 56.716 58.000 0.110 0.000 1.013 103 F CB 2.356 41.396 39.000 0.067 0.000 1.136 103 F HN 0.302 nan 8.300 nan 0.000 0.470 104 V N 4.578 124.627 119.914 0.225 0.000 2.891 104 V HA 0.467 4.670 4.120 0.138 0.000 0.304 104 V C -1.243 174.917 176.094 0.111 0.000 1.171 104 V CA -0.835 61.541 62.300 0.126 0.000 0.943 104 V CB 2.038 33.908 31.823 0.078 0.000 1.037 104 V HN 0.884 nan 8.190 nan 0.000 0.427 105 R N 4.128 124.691 120.500 0.105 0.000 2.389 105 R HA 0.528 4.951 4.340 0.138 0.000 0.295 105 R C -0.614 175.806 176.300 0.200 0.000 1.075 105 R CA -0.446 55.748 56.100 0.157 0.000 1.005 105 R CB 1.101 31.459 30.300 0.096 0.000 0.987 105 R HN 0.780 nan 8.270 nan 0.000 0.452 106 I N 2.721 123.474 120.570 0.306 0.000 2.577 106 I HA 0.106 4.359 4.170 0.138 0.000 0.300 106 I C -0.282 175.962 176.117 0.211 0.000 0.990 106 I CA -0.006 61.404 61.300 0.183 0.000 1.283 106 I CB 1.609 39.645 38.000 0.060 0.000 1.411 106 I HN 0.543 nan 8.210 nan 0.000 0.515 107 Q N 6.649 126.538 119.800 0.149 0.000 2.230 107 Q HA 0.424 4.847 4.340 0.138 0.000 0.253 107 Q C -2.300 173.785 176.000 0.141 0.000 0.919 107 Q CA -2.117 53.779 55.803 0.156 0.000 0.908 107 Q CB 0.917 29.729 28.738 0.122 0.000 1.245 107 Q HN 0.331 nan 8.270 nan 0.000 0.437 108 P HA -0.053 nan 4.420 nan 0.000 0.263 108 P C 0.705 178.060 177.300 0.092 0.000 1.175 108 P CA 1.434 64.612 63.100 0.130 0.000 0.761 108 P CB 0.383 32.170 31.700 0.145 0.000 0.794 109 G N 1.494 110.323 108.800 0.048 0.000 2.399 109 G HA2 -0.230 3.813 3.960 0.138 0.000 0.216 109 G HA3 -0.230 3.813 3.960 0.138 0.000 0.216 109 G C 0.232 175.152 174.900 0.033 0.000 1.096 109 G CA -0.368 44.750 45.100 0.030 0.000 0.650 109 G HN 0.580 nan 8.290 nan 0.000 0.512 110 Q N 1.485 121.327 119.800 0.070 0.000 2.540 110 Q HA 0.438 4.861 4.340 0.138 0.000 0.256 110 Q C 0.774 176.817 176.000 0.071 0.000 1.084 110 Q CA 1.243 57.095 55.803 0.083 0.000 0.956 110 Q CB 0.488 29.294 28.738 0.112 0.000 1.303 110 Q HN 0.722 nan 8.270 nan 0.000 0.509 111 T N -1.796 112.802 114.554 0.073 0.000 2.926 111 T HA 0.810 5.243 4.350 0.138 0.000 0.289 111 T C -0.701 174.081 174.700 0.138 0.000 1.054 111 T CA -0.784 61.293 62.100 -0.038 0.000 1.015 111 T CB 1.181 69.991 68.868 -0.096 0.000 1.167 111 T HN 0.578 nan 8.240 nan 0.000 0.526 112 F N -2.389 117.535 119.950 -0.043 0.000 2.900 112 F HA 0.731 5.337 4.527 0.133 0.000 0.321 112 F C -1.107 174.583 175.800 -0.182 0.000 1.160 112 F CA -1.298 56.661 58.000 -0.068 0.000 0.890 112 F CB 0.720 39.661 39.000 -0.097 0.000 1.334 112 F HN 0.612 nan 8.300 nan 0.000 0.459 113 S N 0.631 116.250 115.700 -0.136 0.000 2.578 113 S HA 0.797 5.350 4.470 0.138 0.000 0.283 113 S C -0.978 173.383 174.600 -0.397 0.000 1.195 113 S CA -0.689 57.253 58.200 -0.430 0.000 1.050 113 S CB 1.795 64.629 63.200 -0.611 0.000 1.012 113 S HN 0.561 nan 8.310 nan 0.000 0.511 114 V N 3.339 122.990 119.914 -0.439 0.000 2.487 114 V HA 0.405 4.608 4.120 0.138 0.000 0.298 114 V C -0.791 175.166 176.094 -0.228 0.000 1.028 114 V CA -0.699 61.451 62.300 -0.249 0.000 0.860 114 V CB 1.492 33.062 31.823 -0.421 0.000 0.991 114 V HN 0.708 nan 8.190 nan 0.000 0.427 115 L N 5.553 126.866 121.223 0.150 0.000 2.287 115 L HA 0.776 5.199 4.340 0.138 0.000 0.280 115 L C 0.656 177.612 176.870 0.143 0.000 1.055 115 L CA 0.001 54.951 54.840 0.184 0.000 0.863 115 L CB 0.674 42.917 42.059 0.307 0.000 1.245 115 L HN 0.747 nan 8.230 nan 0.000 0.432 116 A N 4.671 127.597 122.820 0.177 0.000 2.492 116 A HA 0.439 4.841 4.320 0.138 0.000 0.254 116 A C -0.031 177.562 177.584 0.016 0.000 1.091 116 A CA -0.131 52.025 52.037 0.199 0.000 0.768 116 A CB -0.364 18.912 19.000 0.460 0.000 1.028 116 A HN 0.812 nan 8.150 nan 0.000 0.498 117 C N 1.154 120.279 119.300 -0.292 0.000 2.719 117 C HA 0.807 5.350 4.460 0.138 0.000 0.327 117 C C -1.047 173.418 174.990 -0.875 0.000 1.238 117 C CA -0.490 58.324 59.018 -0.341 0.000 1.727 117 C CB 0.999 28.645 27.740 -0.156 0.000 2.256 117 C HN 0.781 nan 8.230 nan 0.000 0.489 118 Y N 1.418 121.746 120.300 0.046 0.000 2.307 118 Y HA 0.345 4.977 4.550 0.136 0.000 0.323 118 Y C 0.494 176.410 175.900 0.026 0.000 1.100 118 Y CA -0.633 57.491 58.100 0.041 0.000 1.140 118 Y CB 0.647 39.140 38.460 0.056 0.000 1.159 118 Y HN 0.798 nan 8.280 nan 0.000 0.436 119 N N 2.459 121.215 118.700 0.094 0.000 2.735 119 N HA -0.211 4.612 4.740 0.138 0.000 0.248 119 N C 1.030 176.557 175.510 0.029 0.000 1.083 119 N CA 1.566 54.652 53.050 0.059 0.000 0.703 119 N CB -0.896 37.641 38.487 0.085 0.000 1.005 119 N HN 1.292 nan 8.380 nan 0.000 0.550 120 G N -1.398 107.401 108.800 -0.000 0.000 2.176 120 G HA2 -0.307 3.735 3.960 0.138 0.000 0.253 120 G HA3 -0.307 3.735 3.960 0.138 0.000 0.253 120 G C -0.016 174.898 174.900 0.024 0.000 0.979 120 G CA 0.692 45.788 45.100 -0.007 0.000 0.641 120 G HN 1.267 nan 8.290 nan 0.000 0.530 121 S N -0.047 115.686 115.700 0.055 0.000 2.502 121 S HA 0.766 5.319 4.470 0.138 0.000 0.304 121 S C -2.665 172.002 174.600 0.112 0.000 1.097 121 S CA -1.702 56.547 58.200 0.081 0.000 1.045 121 S CB 3.245 66.501 63.200 0.093 0.000 1.019 121 S HN 0.077 nan 8.310 nan 0.000 0.481 122 P HA 0.253 nan 4.420 nan 0.000 0.271 122 P C 0.438 177.845 177.300 0.177 0.000 1.218 122 P CA -0.345 62.831 63.100 0.128 0.000 0.780 122 P CB 0.933 32.696 31.700 0.105 0.000 0.901 123 S N 0.372 116.212 115.700 0.233 0.000 2.648 123 S HA 0.480 5.033 4.470 0.138 0.000 0.270 123 S C 0.476 175.200 174.600 0.206 0.000 1.080 123 S CA 0.214 58.554 58.200 0.233 0.000 1.159 123 S CB -0.001 63.396 63.200 0.328 0.000 1.091 123 S HN 0.635 nan 8.310 nan 0.000 0.605 124 G N 0.283 109.220 108.800 0.227 0.000 2.632 124 G HA2 0.554 4.597 3.960 0.138 0.000 0.292 124 G HA3 0.554 4.597 3.960 0.138 0.000 0.292 124 G C -2.258 172.765 174.900 0.205 0.000 1.465 124 G CA -0.261 44.966 45.100 0.212 0.000 0.824 124 G HN 0.758 nan 8.290 nan 0.000 0.509 125 V N 1.455 121.474 119.914 0.174 0.000 2.686 125 V HA 0.871 5.074 4.120 0.138 0.000 0.306 125 V C -1.447 174.703 176.094 0.095 0.000 1.065 125 V CA -0.768 61.588 62.300 0.093 0.000 0.894 125 V CB 1.413 33.304 31.823 0.114 0.000 1.004 125 V HN 1.335 nan 8.190 nan 0.000 0.424 126 Y N 3.632 123.936 120.300 0.007 0.000 2.625 126 Y HA 0.756 5.388 4.550 0.136 0.000 0.338 126 Y C -0.870 174.953 175.900 -0.127 0.000 1.123 126 Y CA -1.161 56.900 58.100 -0.066 0.000 1.046 126 Y CB 1.349 39.750 38.460 -0.098 0.000 1.299 126 Y HN 0.442 nan 8.280 nan 0.000 0.464 127 Q N 1.520 121.355 119.800 0.058 0.000 2.222 127 Q HA 0.671 5.094 4.340 0.138 0.000 0.252 127 Q C -0.399 175.571 176.000 -0.049 0.000 0.926 127 Q CA -0.156 55.597 55.803 -0.083 0.000 0.899 127 Q CB 2.128 30.815 28.738 -0.085 0.000 1.250 127 Q HN 1.091 nan 8.270 nan 0.000 0.441 128 C N -1.086 118.052 119.300 -0.270 0.000 3.266 128 C HA 0.998 5.541 4.460 0.138 0.000 0.369 128 C C -1.366 173.328 174.990 -0.494 0.000 1.580 128 C CA -0.715 58.111 59.018 -0.319 0.000 1.165 128 C CB 1.144 28.717 27.740 -0.279 0.000 1.835 128 C HN 0.884 nan 8.230 nan 0.000 0.433 129 A N 0.374 122.945 122.820 -0.415 0.000 2.486 129 A HA 0.756 5.159 4.320 0.138 0.000 0.300 129 A C -0.714 176.731 177.584 -0.232 0.000 1.048 129 A CA -0.295 51.545 52.037 -0.328 0.000 0.696 129 A CB 1.340 20.237 19.000 -0.170 0.000 1.278 129 A HN 1.698 nan 8.150 nan 0.000 0.405 130 M N 3.177 122.721 119.600 -0.094 0.000 2.435 130 M HA 0.198 4.761 4.480 0.138 0.000 0.338 130 M C 0.444 176.731 176.300 -0.022 0.000 1.628 130 M CA 0.068 55.362 55.300 -0.011 0.000 1.215 130 M CB -0.555 32.059 32.600 0.024 0.000 1.905 130 M HN 0.599 nan 8.290 nan 0.000 0.457 131 R N 5.877 126.362 120.500 -0.025 0.000 2.679 131 R HA 0.073 4.496 4.340 0.138 0.000 0.268 131 R C -1.675 174.583 176.300 -0.070 0.000 1.044 131 R CA -1.068 55.008 56.100 -0.040 0.000 1.105 131 R CB -0.354 29.933 30.300 -0.021 0.000 0.989 131 R HN 0.486 nan 8.270 nan 0.000 0.447 132 P HA -0.190 nan 4.420 nan 0.000 0.217 132 P C 0.572 177.639 177.300 -0.389 0.000 1.151 132 P CA 1.562 64.558 63.100 -0.174 0.000 0.849 132 P CB 0.109 31.745 31.700 -0.105 0.000 0.787 133 N N -2.263 116.294 118.700 -0.238 0.000 2.461 133 N HA -0.131 4.692 4.740 0.138 0.000 0.188 133 N C -0.088 175.386 175.510 -0.060 0.000 1.134 133 N CA 0.322 53.264 53.050 -0.181 0.000 0.878 133 N CB -1.178 37.330 38.487 0.035 0.000 0.972 133 N HN 0.230 nan 8.380 nan 0.000 0.456 134 H N -1.804 117.395 119.070 0.214 0.000 3.007 134 H HA -0.123 4.508 4.556 0.126 0.000 0.267 134 H C -0.379 175.222 175.328 0.456 0.000 1.266 134 H CA 1.047 57.284 56.048 0.316 0.000 1.116 134 H CB -2.548 27.412 29.762 0.329 0.000 1.282 134 H HN 0.668 nan 8.280 nan 0.000 0.372 135 T N -1.579 113.182 114.554 0.345 0.000 2.831 135 T HA 0.781 5.214 4.350 0.138 0.000 0.287 135 T C 0.385 175.179 174.700 0.156 0.000 1.070 135 T CA -0.635 61.631 62.100 0.278 0.000 1.010 135 T CB 3.130 72.105 68.868 0.178 0.000 1.264 135 T HN 0.417 nan 8.240 nan 0.000 0.532 136 I N -1.538 119.130 120.570 0.163 0.000 2.499 136 I HA 0.563 4.816 4.170 0.138 0.000 0.288 136 I C -0.653 175.519 176.117 0.093 0.000 1.048 136 I CA -1.236 60.093 61.300 0.048 0.000 1.062 136 I CB 2.034 39.991 38.000 -0.072 0.000 1.238 136 I HN 0.541 nan 8.210 nan 0.000 0.426 137 K N 5.740 126.123 120.400 -0.027 0.000 2.054 137 K HA 0.366 4.768 4.320 0.138 0.000 0.242 137 K C 0.413 176.874 176.600 -0.232 0.000 1.157 137 K CA -0.087 56.167 56.287 -0.054 0.000 1.079 137 K CB 0.292 32.730 32.500 -0.104 0.000 1.331 137 K HN 0.879 nan 8.250 nan 0.000 0.317 138 G N -0.175 108.396 108.800 -0.381 0.000 2.887 138 G HA2 0.249 4.292 3.960 0.138 0.000 0.277 138 G HA3 0.249 4.292 3.960 0.138 0.000 0.277 138 G C -1.013 173.325 174.900 -0.938 0.000 1.346 138 G CA -0.551 43.947 45.100 -1.004 0.000 1.058 138 G HN 0.246 nan 8.290 nan 0.000 0.535 139 S N -0.144 114.868 115.700 -1.147 0.000 2.406 139 S HA 0.590 5.143 4.470 0.138 0.000 0.224 139 S C -1.231 173.204 174.600 -0.275 0.000 1.426 139 S CA -0.683 57.206 58.200 -0.518 0.000 1.179 139 S CB -0.629 62.343 63.200 -0.380 0.000 1.042 139 S HN 0.307 nan 8.310 nan 0.000 0.479 140 F N 4.520 124.479 119.950 0.015 0.000 2.467 140 F HA 0.528 5.133 4.527 0.130 0.000 0.336 140 F C -0.042 175.913 175.800 0.259 0.000 1.123 140 F CA -1.016 57.056 58.000 0.119 0.000 0.964 140 F CB 1.344 40.324 39.000 -0.033 0.000 1.136 140 F HN 0.299 nan 8.300 nan 0.000 0.447 141 L N 1.560 123.092 121.223 0.515 0.000 2.818 141 L HA 0.278 4.701 4.340 0.138 0.000 0.230 141 L C 0.098 177.196 176.870 0.379 0.000 2.013 141 L CA -0.896 54.160 54.840 0.361 0.000 2.420 141 L CB 0.076 42.270 42.059 0.225 0.000 2.612 141 L HN 0.515 nan 8.230 nan 0.000 0.595 142 N N 0.896 119.771 118.700 0.292 0.000 2.206 142 N HA 0.035 4.858 4.740 0.138 0.000 0.283 142 N C 0.397 176.104 175.510 0.327 0.000 1.385 142 N CA 0.443 53.648 53.050 0.259 0.000 1.002 142 N CB -0.785 37.806 38.487 0.172 0.000 1.423 142 N HN 0.742 nan 8.380 nan 0.000 0.488 143 G N 2.098 111.041 108.800 0.238 0.000 2.222 143 G HA2 -0.272 3.771 3.960 0.138 0.000 0.234 143 G HA3 -0.272 3.771 3.960 0.138 0.000 0.234 143 G C 0.631 175.572 174.900 0.069 0.000 0.698 143 G CA 0.197 45.395 45.100 0.163 0.000 1.094 143 G HN 0.884 nan 8.290 nan 0.000 0.316 144 S N -0.388 115.321 115.700 0.016 0.000 2.557 144 S HA 0.244 4.796 4.470 0.138 0.000 0.223 144 S C 1.235 175.706 174.600 -0.215 0.000 0.969 144 S CA 0.196 58.222 58.200 -0.290 0.000 0.927 144 S CB 0.236 63.185 63.200 -0.417 0.000 0.806 144 S HN 0.866 nan 8.310 nan 0.000 0.489 145 C N 2.598 121.857 119.300 -0.070 0.000 2.502 145 C HA 0.444 4.987 4.460 0.138 0.000 0.404 145 C C 1.958 176.801 174.990 -0.245 0.000 1.409 145 C CA 1.173 60.093 59.018 -0.164 0.000 1.648 145 C CB -0.893 26.798 27.740 -0.081 0.000 2.571 145 C HN 0.986 nan 8.230 nan 0.000 0.601 146 G N 2.992 111.591 108.800 -0.334 0.000 2.217 146 G HA2 -0.222 3.821 3.960 0.138 0.000 0.246 146 G HA3 -0.222 3.821 3.960 0.138 0.000 0.246 146 G C 0.246 174.989 174.900 -0.261 0.000 0.990 146 G CA 0.240 45.145 45.100 -0.324 0.000 0.627 146 G HN 0.799 nan 8.290 nan 0.000 0.522 147 S N 0.372 115.927 115.700 -0.241 0.000 2.562 147 S HA 0.490 5.043 4.470 0.138 0.000 0.281 147 S C 0.708 175.268 174.600 -0.066 0.000 1.333 147 S CA 0.185 58.287 58.200 -0.164 0.000 1.052 147 S CB 1.678 64.728 63.200 -0.249 0.000 0.884 147 S HN 1.519 nan 8.310 nan 0.000 0.506 148 V N 0.616 120.559 119.914 0.048 0.000 2.850 148 V HA 0.991 5.194 4.120 0.138 0.000 0.315 148 V C 0.449 176.791 176.094 0.414 0.000 1.064 148 V CA -0.930 61.463 62.300 0.156 0.000 0.979 148 V CB 1.373 33.235 31.823 0.065 0.000 1.039 148 V HN 0.823 nan 8.190 nan 0.000 0.452 149 G N 2.050 111.102 108.800 0.420 0.000 2.415 149 G HA2 0.803 4.846 3.960 0.138 0.000 0.327 149 G HA3 0.803 4.846 3.960 0.138 0.000 0.327 149 G C -1.196 173.858 174.900 0.257 0.000 1.182 149 G CA -0.590 44.714 45.100 0.340 0.000 0.924 149 G HN 1.338 nan 8.290 nan 0.000 0.470 150 F N -0.401 119.641 119.950 0.154 0.000 2.745 150 F HA 0.685 5.295 4.527 0.138 0.000 0.316 150 F C -1.039 174.736 175.800 -0.041 0.000 1.155 150 F CA -1.600 56.382 58.000 -0.030 0.000 0.937 150 F CB 1.598 40.497 39.000 -0.169 0.000 1.361 150 F HN 0.332 nan 8.300 nan 0.000 0.472 151 N N 0.906 119.533 118.700 -0.122 0.000 2.264 151 N HA 0.589 5.412 4.740 0.138 0.000 0.288 151 N C -1.776 173.317 175.510 -0.696 0.000 1.094 151 N CA -0.406 52.330 53.050 -0.523 0.000 0.817 151 N CB 3.063 41.420 38.487 -0.217 0.000 1.604 151 N HN 0.600 nan 8.380 nan 0.000 0.473 152 I N 1.001 120.730 120.570 -1.401 0.000 2.493 152 I HA 0.316 4.568 4.170 0.138 0.000 0.298 152 I C -0.912 174.864 176.117 -0.569 0.000 0.998 152 I CA -0.627 60.213 61.300 -0.767 0.000 1.137 152 I CB 1.674 39.371 38.000 -0.504 0.000 1.310 152 I HN 0.370 nan 8.210 nan 0.000 0.445 153 D N 5.802 125.869 120.400 -0.556 0.000 2.473 153 D HA 0.452 5.175 4.640 0.138 0.000 0.253 153 D C -0.455 175.122 176.300 -1.205 0.000 1.233 153 D CA -0.241 53.145 54.000 -1.024 0.000 0.908 153 D CB 0.893 40.915 40.800 -1.297 0.000 1.170 153 D HN 0.581 nan 8.370 nan 0.000 0.558 154 Y N 1.281 121.619 120.300 0.063 0.000 2.802 154 Y HA -0.460 4.173 4.550 0.139 0.000 0.472 154 Y C 1.415 177.329 175.900 0.024 0.000 1.142 154 Y CA 1.472 59.600 58.100 0.047 0.000 2.747 154 Y CB -1.113 37.365 38.460 0.030 0.000 1.149 154 Y HN 0.498 nan 8.280 nan 0.000 0.613 155 D N -0.333 120.129 120.400 0.104 0.000 2.520 155 D HA 0.172 4.895 4.640 0.138 0.000 0.223 155 D C -0.158 176.118 176.300 -0.041 0.000 1.186 155 D CA 0.634 54.651 54.000 0.029 0.000 0.821 155 D CB -0.077 40.758 40.800 0.059 0.000 1.072 155 D HN 0.374 nan 8.370 nan 0.000 0.518 156 C N 1.736 120.980 119.300 -0.094 0.000 2.347 156 C HA 0.611 5.154 4.460 0.138 0.000 0.353 156 C C 0.050 174.903 174.990 -0.228 0.000 1.273 156 C CA -0.257 58.682 59.018 -0.131 0.000 1.861 156 C CB 0.182 27.863 27.740 -0.100 0.000 2.420 156 C HN 0.098 nan 8.230 nan 0.000 0.542 157 V N 6.999 126.776 119.914 -0.227 0.000 2.383 157 V HA 0.336 4.539 4.120 0.138 0.000 0.275 157 V C 0.315 176.164 176.094 -0.408 0.000 1.036 157 V CA 0.082 62.141 62.300 -0.400 0.000 0.889 157 V CB 1.534 32.997 31.823 -0.600 0.000 0.985 157 V HN 0.975 nan 8.190 nan 0.000 0.459 158 S N 5.777 121.269 115.700 -0.347 0.000 2.423 158 S HA 0.569 5.122 4.470 0.138 0.000 0.317 158 S C -0.486 174.015 174.600 -0.166 0.000 1.065 158 S CA -0.329 57.767 58.200 -0.173 0.000 1.111 158 S CB 0.086 63.217 63.200 -0.114 0.000 0.968 158 S HN 0.443 nan 8.310 nan 0.000 0.474 159 F N 2.046 122.089 119.950 0.156 0.000 2.438 159 F HA 0.249 4.858 4.527 0.137 0.000 0.356 159 F C 1.506 177.299 175.800 -0.012 0.000 1.099 159 F CA -1.034 57.008 58.000 0.070 0.000 1.185 159 F CB 0.548 39.546 39.000 -0.003 0.000 1.115 159 F HN 0.752 nan 8.300 nan 0.000 0.526 160 C N 1.991 121.343 119.300 0.087 0.000 3.730 160 C HA 0.417 4.960 4.460 0.138 0.000 0.397 160 C C -0.361 174.645 174.990 0.026 0.000 1.468 160 C CA -0.583 58.430 59.018 -0.008 0.000 1.931 160 C CB -1.025 26.631 27.740 -0.140 0.000 2.773 160 C HN 0.690 nan 8.230 nan 0.000 0.692 161 Y N 1.177 121.353 120.300 -0.206 0.000 2.504 161 Y HA 0.705 5.333 4.550 0.130 0.000 0.344 161 Y C -1.032 174.834 175.900 -0.056 0.000 1.023 161 Y CA -1.100 56.930 58.100 -0.117 0.000 1.020 161 Y CB 1.594 39.836 38.460 -0.363 0.000 1.282 161 Y HN 0.284 nan 8.280 nan 0.000 0.454 162 M N 5.735 124.861 119.600 -0.790 0.000 2.267 162 M HA 0.300 4.863 4.480 0.138 0.000 0.289 162 M C -1.971 173.739 176.300 -0.983 0.000 1.043 162 M CA -0.785 54.092 55.300 -0.706 0.000 0.928 162 M CB 1.117 33.385 32.600 -0.554 0.000 1.613 162 M HN 0.959 nan 8.290 nan 0.000 0.450 163 H N 3.489 122.109 119.070 -0.750 0.000 2.767 163 H HA 0.252 4.887 4.556 0.132 0.000 0.316 163 H C -0.003 175.076 175.328 -0.414 0.000 1.059 163 H CA 0.991 56.769 56.048 -0.450 0.000 1.461 163 H CB 0.551 30.074 29.762 -0.399 0.000 1.475 163 H HN 0.639 nan 8.280 nan 0.000 0.531 164 H N 4.421 123.187 119.070 -0.507 0.000 2.430 164 H HA 0.114 4.752 4.556 0.137 0.000 0.297 164 H C 0.596 175.765 175.328 -0.265 0.000 1.016 164 H CA 0.836 56.743 56.048 -0.235 0.000 1.294 164 H CB 0.596 30.316 29.762 -0.070 0.000 1.465 164 H HN 0.607 nan 8.280 nan 0.000 0.547 165 M N -0.152 119.293 119.600 -0.258 0.000 2.732 165 M HA 0.328 4.891 4.480 0.138 0.000 0.272 165 M C -1.437 174.922 176.300 0.098 0.000 1.203 165 M CA -0.581 54.645 55.300 -0.122 0.000 0.841 165 M CB 3.032 35.606 32.600 -0.043 0.000 1.685 165 M HN -0.054 nan 8.290 nan 0.000 0.492 166 E N 0.931 121.230 120.200 0.164 0.000 2.319 166 E HA 0.599 5.032 4.350 0.138 0.000 0.268 166 E C -1.708 174.901 176.600 0.016 0.000 1.050 166 E CA -0.682 55.816 56.400 0.163 0.000 0.878 166 E CB 1.369 31.163 29.700 0.156 0.000 1.066 166 E HN 0.555 nan 8.360 nan 0.000 0.406 167 L N 4.780 125.958 121.223 -0.073 0.000 2.334 167 L HA 0.335 4.758 4.340 0.138 0.000 0.273 167 L C -1.948 174.880 176.870 -0.070 0.000 1.013 167 L CA -2.304 52.480 54.840 -0.094 0.000 0.816 167 L CB 1.432 43.392 42.059 -0.165 0.000 1.278 167 L HN 0.475 nan 8.230 nan 0.000 0.431 168 P HA -0.168 nan 4.420 nan 0.000 0.218 168 P C 1.053 178.335 177.300 -0.030 0.000 1.150 168 P CA 1.538 64.626 63.100 -0.021 0.000 0.841 168 P CB 0.148 31.846 31.700 -0.004 0.000 0.784 169 T N -2.342 112.186 114.554 -0.042 0.000 2.977 169 T HA 0.052 4.485 4.350 0.138 0.000 0.271 169 T C 1.513 176.171 174.700 -0.071 0.000 1.105 169 T CA 1.298 63.371 62.100 -0.044 0.000 1.116 169 T CB -0.903 67.942 68.868 -0.039 0.000 0.878 169 T HN 0.338 nan 8.240 nan 0.000 0.509 170 G N 0.594 109.331 108.800 -0.105 0.000 2.136 170 G HA2 -0.205 3.837 3.960 0.138 0.000 0.242 170 G HA3 -0.205 3.837 3.960 0.138 0.000 0.242 170 G C 0.160 174.901 174.900 -0.266 0.000 0.989 170 G CA 0.095 45.117 45.100 -0.129 0.000 0.682 170 G HN 0.525 nan 8.290 nan 0.000 0.522 171 V N -0.310 119.406 119.914 -0.330 0.000 3.284 171 V HA 0.892 5.095 4.120 0.138 0.000 0.309 171 V C 0.248 175.935 176.094 -0.679 0.000 1.190 171 V CA -0.828 61.238 62.300 -0.390 0.000 1.038 171 V CB 1.823 33.580 31.823 -0.109 0.000 1.198 171 V HN 0.446 nan 8.190 nan 0.000 0.465 172 H N -0.323 118.832 119.070 0.142 0.000 2.821 172 H HA 0.860 5.507 4.556 0.152 0.000 0.373 172 H C -0.432 175.091 175.328 0.325 0.000 1.165 172 H CA -0.167 56.095 56.048 0.357 0.000 1.154 172 H CB 1.697 31.800 29.762 0.568 0.000 1.765 172 H HN 0.889 nan 8.280 nan 0.000 0.549 173 A N 1.015 124.125 122.820 0.482 0.000 2.435 173 A HA 0.897 5.300 4.320 0.138 0.000 0.304 173 A C -0.166 177.797 177.584 0.632 0.000 1.064 173 A CA -0.051 52.244 52.037 0.430 0.000 0.727 173 A CB 1.608 20.562 19.000 -0.077 0.000 1.284 173 A HN 0.977 nan 8.150 nan 0.000 0.415 174 G N -0.697 108.520 108.800 0.695 0.000 2.650 174 G HA2 0.771 4.814 3.960 0.138 0.000 0.310 174 G HA3 0.771 4.814 3.960 0.138 0.000 0.310 174 G C -0.458 174.436 174.900 -0.010 0.000 1.270 174 G CA 0.381 45.622 45.100 0.236 0.000 0.810 174 G HN 1.622 nan 8.290 nan 0.000 0.493 175 T N -1.961 112.442 114.554 -0.252 0.000 2.831 175 T HA 0.673 5.105 4.350 0.138 0.000 0.287 175 T C -0.638 173.887 174.700 -0.292 0.000 1.070 175 T CA -0.052 61.795 62.100 -0.420 0.000 1.010 175 T CB 1.955 70.453 68.868 -0.617 0.000 1.264 175 T HN 0.779 nan 8.240 nan 0.000 0.532 176 D N 0.099 120.224 120.400 -0.460 0.000 2.478 176 D HA 0.167 4.890 4.640 0.138 0.000 0.269 176 D C 1.081 177.187 176.300 -0.324 0.000 1.232 176 D CA -1.091 52.738 54.000 -0.285 0.000 1.059 176 D CB 0.124 40.741 40.800 -0.306 0.000 1.104 176 D HN 0.326 nan 8.370 nan 0.000 0.566 177 L N -0.415 120.565 121.223 -0.405 0.000 2.650 177 L HA 0.046 4.469 4.340 0.138 0.000 0.235 177 L C 1.104 177.681 176.870 -0.488 0.000 1.149 177 L CA 0.897 55.303 54.840 -0.724 0.000 0.887 177 L CB -0.841 40.244 42.059 -1.623 0.000 1.021 177 L HN 0.485 nan 8.230 nan 0.000 0.441 178 E N -0.927 119.123 120.200 -0.251 0.000 2.481 178 E HA 0.147 4.580 4.350 0.138 0.000 0.198 178 E C 1.451 177.984 176.600 -0.113 0.000 1.027 178 E CA 0.478 56.816 56.400 -0.105 0.000 0.900 178 E CB 0.649 30.318 29.700 -0.052 0.000 0.993 178 E HN 0.496 nan 8.360 nan 0.000 0.482 179 G N 2.388 111.082 108.800 -0.176 0.000 2.284 179 G HA2 -0.314 3.728 3.960 0.138 0.000 0.247 179 G HA3 -0.314 3.728 3.960 0.138 0.000 0.247 179 G C 0.571 175.332 174.900 -0.232 0.000 1.012 179 G CA 0.452 45.447 45.100 -0.176 0.000 0.618 179 G HN 0.177 nan 8.290 nan 0.000 0.521 180 K N 1.351 121.631 120.400 -0.200 0.000 2.412 180 K HA 0.562 4.964 4.320 0.138 0.000 0.281 180 K C 0.143 176.589 176.600 -0.256 0.000 1.027 180 K CA -0.678 55.511 56.287 -0.164 0.000 0.989 180 K CB -0.332 32.086 32.500 -0.137 0.000 0.935 180 K HN 0.081 nan 8.250 nan 0.000 0.475 181 F N 3.239 123.061 119.950 -0.214 0.000 2.440 181 F HA 0.147 4.764 4.527 0.150 0.000 0.323 181 F C 0.217 175.920 175.800 -0.161 0.000 1.192 181 F CA 0.404 58.314 58.000 -0.149 0.000 1.252 181 F CB 0.444 39.420 39.000 -0.040 0.000 1.214 181 F HN 0.429 nan 8.300 nan 0.000 0.578 182 Y N 1.360 121.904 120.300 0.407 0.000 2.328 182 Y HA 0.506 5.134 4.550 0.131 0.000 0.337 182 Y C 0.649 176.728 175.900 0.298 0.000 1.008 182 Y CA -0.234 58.053 58.100 0.312 0.000 1.129 182 Y CB 0.934 39.645 38.460 0.420 0.000 1.185 182 Y HN 0.794 nan 8.280 nan 0.000 0.476 183 G N 4.652 113.467 108.800 0.025 0.000 2.725 183 G HA2 -0.191 3.851 3.960 0.138 0.000 0.220 183 G HA3 -0.191 3.851 3.960 0.138 0.000 0.220 183 G C -1.995 172.664 174.900 -0.401 0.000 1.357 183 G CA -0.500 44.386 45.100 -0.356 0.000 0.866 183 G HN 0.498 nan 8.290 nan 0.000 0.548 184 P HA 0.190 nan 4.420 nan 0.000 0.240 184 P C 0.840 177.865 177.300 -0.459 0.000 1.190 184 P CA 0.186 63.008 63.100 -0.463 0.000 0.781 184 P CB -0.005 31.466 31.700 -0.381 0.000 0.931 185 F N 1.670 121.532 119.950 -0.147 0.000 2.668 185 F HA 0.072 4.611 4.527 0.019 0.000 0.338 185 F C 1.452 176.768 175.800 -0.807 0.000 1.194 185 F CA -0.100 57.684 58.000 -0.359 0.000 1.385 185 F CB -0.579 38.270 39.000 -0.251 0.000 1.088 185 F HN -0.173 nan 8.300 nan 0.000 0.624 186 V N -1.941 117.604 119.914 -0.615 0.000 3.114 186 V HA 0.460 4.663 4.120 0.138 0.000 0.308 186 V C -0.917 174.876 176.094 -0.502 0.000 1.168 186 V CA -1.201 60.682 62.300 -0.695 0.000 1.015 186 V CB 2.071 33.733 31.823 -0.268 0.000 1.050 186 V HN 0.718 nan 8.190 nan 0.000 0.433 187 D N 0.933 121.205 120.400 -0.214 0.000 3.057 187 D HA 0.366 5.089 4.640 0.138 0.000 0.246 187 D C 0.280 176.640 176.300 0.100 0.000 1.238 187 D CA -0.314 53.729 54.000 0.071 0.000 0.949 187 D CB 0.488 41.449 40.800 0.267 0.000 1.086 187 D HN 0.673 nan 8.370 nan 0.000 0.487 188 R N 0.066 120.585 120.500 0.031 0.000 2.720 188 R HA 0.462 4.885 4.340 0.138 0.000 0.100 188 R C -0.489 175.815 176.300 0.008 0.000 1.008 188 R CA -0.655 55.478 56.100 0.055 0.000 0.823 188 R CB 0.485 30.814 30.300 0.048 0.000 0.714 188 R HN 0.129 nan 8.270 nan 0.000 0.365 189 Q N 1.124 120.927 119.800 0.004 0.000 3.091 189 Q HA 0.146 4.569 4.340 0.138 0.000 0.203 189 Q C -1.374 174.627 176.000 0.002 0.000 0.768 189 Q CA -0.242 55.560 55.803 -0.002 0.000 0.955 189 Q CB 1.001 29.737 28.738 -0.003 0.000 1.533 189 Q HN 0.708 nan 8.270 nan 0.000 0.472 190 T N -1.168 113.389 114.554 0.004 0.000 2.624 190 T HA 0.793 5.225 4.350 0.138 0.000 0.223 190 T C 0.745 175.453 174.700 0.013 0.000 0.992 190 T CA 0.209 62.313 62.100 0.008 0.000 1.111 190 T CB 0.527 69.399 68.868 0.007 0.000 2.611 190 T HN 0.460 nan 8.240 nan 0.000 0.489 191 A N 0.571 123.402 122.820 0.018 0.000 2.564 191 A HA 0.338 4.740 4.320 0.138 0.000 0.279 191 A C 0.764 178.371 177.584 0.038 0.000 1.232 191 A CA -0.502 51.548 52.037 0.022 0.000 0.950 191 A CB -0.825 18.186 19.000 0.018 0.000 1.138 191 A HN 0.771 nan 8.150 nan 0.000 0.526 192 Q N 0.067 119.898 119.800 0.051 0.000 2.304 192 Q HA 0.428 4.851 4.340 0.138 0.000 0.301 192 Q C -0.058 176.013 176.000 0.117 0.000 1.063 192 Q CA 0.708 56.571 55.803 0.100 0.000 0.947 192 Q CB 0.338 29.160 28.738 0.140 0.000 1.201 192 Q HN 0.528 nan 8.270 nan 0.000 0.389 193 A N 1.913 124.831 122.820 0.163 0.000 2.566 193 A HA 0.780 5.183 4.320 0.138 0.000 0.292 193 A C -1.038 176.706 177.584 0.265 0.000 1.112 193 A CA -0.540 51.587 52.037 0.149 0.000 0.707 193 A CB 1.486 20.537 19.000 0.085 0.000 1.302 193 A HN 1.033 nan 8.150 nan 0.000 0.409 194 A N 0.223 123.174 122.820 0.219 0.000 2.407 194 A HA 0.577 4.979 4.320 0.138 0.000 0.248 194 A C 0.861 178.556 177.584 0.186 0.000 1.082 194 A CA 0.428 52.640 52.037 0.293 0.000 0.785 194 A CB -0.193 18.915 19.000 0.180 0.000 1.020 194 A HN 1.969 nan 8.150 nan 0.000 0.489 195 G N 0.373 109.281 108.800 0.179 0.000 2.616 195 G HA2 0.463 4.506 3.960 0.138 0.000 0.268 195 G HA3 0.463 4.506 3.960 0.138 0.000 0.268 195 G C 0.448 175.389 174.900 0.069 0.000 1.213 195 G CA 0.261 45.420 45.100 0.098 0.000 0.926 195 G HN 1.259 nan 8.290 nan 0.000 0.523 196 T N -0.925 113.653 114.554 0.041 0.000 2.934 196 T HA 0.194 4.627 4.350 0.138 0.000 0.306 196 T C -0.133 174.573 174.700 0.010 0.000 1.042 196 T CA -0.337 61.776 62.100 0.023 0.000 1.145 196 T CB 1.224 70.100 68.868 0.014 0.000 0.982 196 T HN 0.387 nan 8.240 nan 0.000 0.544 197 D N 1.343 121.743 120.400 -0.001 0.000 2.283 197 D HA 0.527 5.250 4.640 0.138 0.000 0.248 197 D C 0.285 176.565 176.300 -0.035 0.000 1.072 197 D CA -0.185 53.802 54.000 -0.021 0.000 0.929 197 D CB 1.437 42.221 40.800 -0.026 0.000 1.182 197 D HN 0.885 nan 8.370 nan 0.000 0.433 198 T N -1.748 112.771 114.554 -0.058 0.000 2.887 198 T HA 0.542 4.974 4.350 0.138 0.000 0.292 198 T C -0.280 174.335 174.700 -0.142 0.000 1.087 198 T CA -0.869 61.187 62.100 -0.074 0.000 1.009 198 T CB 1.094 69.934 68.868 -0.046 0.000 1.203 198 T HN 0.174 nan 8.240 nan 0.000 0.518 199 T N 1.851 116.257 114.554 -0.247 0.000 2.869 199 T HA 0.375 4.808 4.350 0.138 0.000 0.295 199 T C 0.507 174.981 174.700 -0.377 0.000 0.987 199 T CA -0.419 61.428 62.100 -0.422 0.000 1.109 199 T CB -0.087 68.229 68.868 -0.920 0.000 0.932 199 T HN 0.521 nan 8.240 nan 0.000 0.518 200 I N 4.137 124.544 120.570 -0.272 0.000 2.352 200 I HA 0.025 4.278 4.170 0.138 0.000 0.303 200 I C 1.811 177.828 176.117 -0.166 0.000 1.194 200 I CA -0.264 60.928 61.300 -0.180 0.000 1.518 200 I CB -0.534 37.396 38.000 -0.115 0.000 1.489 200 I HN 0.754 nan 8.210 nan 0.000 0.702 201 T N 3.948 118.413 114.554 -0.150 0.000 2.620 201 T HA -0.285 4.148 4.350 0.138 0.000 0.267 201 T C 1.895 176.608 174.700 0.022 0.000 1.044 201 T CA 1.635 63.758 62.100 0.038 0.000 1.161 201 T CB -0.210 68.767 68.868 0.181 0.000 0.862 201 T HN 0.508 nan 8.240 nan 0.000 0.438 202 L N 2.106 123.259 121.223 -0.118 0.000 2.051 202 L HA -0.175 4.247 4.340 0.138 0.000 0.214 202 L C 1.859 178.762 176.870 0.056 0.000 1.076 202 L CA 1.875 56.679 54.840 -0.060 0.000 0.758 202 L CB -0.938 41.056 42.059 -0.108 0.000 0.890 202 L HN 0.181 nan 8.230 nan 0.000 0.433 203 N N -1.022 117.700 118.700 0.038 0.000 2.331 203 N HA -0.071 4.752 4.740 0.138 0.000 0.180 203 N C 1.839 177.445 175.510 0.160 0.000 1.019 203 N CA 1.392 54.498 53.050 0.094 0.000 0.881 203 N CB -0.243 38.268 38.487 0.040 0.000 0.972 203 N HN 0.318 nan 8.380 nan 0.000 0.435 204 V N 1.542 121.530 119.914 0.122 0.000 2.358 204 V HA -0.128 4.075 4.120 0.138 0.000 0.246 204 V C 2.393 178.640 176.094 0.255 0.000 1.047 204 V CA 1.041 63.453 62.300 0.186 0.000 1.035 204 V CB -0.498 31.448 31.823 0.205 0.000 0.658 204 V HN 0.199 nan 8.190 nan 0.000 0.452 205 L N 0.299 121.646 121.223 0.206 0.000 2.012 205 L HA -0.184 4.239 4.340 0.138 0.000 0.210 205 L C 2.783 179.845 176.870 0.320 0.000 1.073 205 L CA 1.723 56.679 54.840 0.195 0.000 0.748 205 L CB -0.847 41.319 42.059 0.178 0.000 0.891 205 L HN 0.365 nan 8.230 nan 0.000 0.431 206 A N -0.905 122.119 122.820 0.340 0.000 1.940 206 A HA -0.282 4.121 4.320 0.138 0.000 0.219 206 A C 1.995 179.851 177.584 0.453 0.000 1.176 206 A CA 1.686 53.952 52.037 0.382 0.000 0.631 206 A CB -1.025 18.130 19.000 0.259 0.000 0.814 206 A HN 0.620 nan 8.150 nan 0.000 0.446 207 W N 0.520 121.968 121.300 0.245 0.000 2.381 207 W HA -0.089 4.656 4.660 0.142 0.000 0.301 207 W C 1.855 178.433 176.519 0.098 0.000 1.205 207 W CA 1.616 59.094 57.345 0.222 0.000 1.285 207 W CB -0.342 29.203 29.460 0.142 0.000 1.133 207 W HN 0.261 nan 8.180 nan 0.000 0.521 208 L N -0.957 120.323 121.223 0.094 0.000 2.083 208 L HA -0.270 4.153 4.340 0.138 0.000 0.209 208 L C 2.251 179.053 176.870 -0.113 0.000 1.083 208 L CA 1.263 56.012 54.840 -0.151 0.000 0.752 208 L CB -1.102 40.828 42.059 -0.214 0.000 0.899 208 L HN -0.016 nan 8.230 nan 0.000 0.433 209 Y N 0.001 120.315 120.300 0.024 0.000 2.181 209 Y HA -0.225 4.407 4.550 0.137 0.000 0.288 209 Y C 2.663 178.518 175.900 -0.074 0.000 1.146 209 Y CA 1.244 59.343 58.100 -0.002 0.000 1.164 209 Y CB -0.655 37.820 38.460 0.025 0.000 0.982 209 Y HN 0.117 nan 8.280 nan 0.000 0.515 210 A N 0.012 122.866 122.820 0.057 0.000 1.908 210 A HA -0.194 4.209 4.320 0.138 0.000 0.218 210 A C 2.466 179.835 177.584 -0.358 0.000 1.181 210 A CA 2.025 53.966 52.037 -0.160 0.000 0.627 210 A CB -1.342 17.610 19.000 -0.080 0.000 0.818 210 A HN 0.421 nan 8.150 nan 0.000 0.445 211 A N -0.507 122.075 122.820 -0.397 0.000 1.865 211 A HA -0.064 4.339 4.320 0.138 0.000 0.217 211 A C 2.257 179.712 177.584 -0.215 0.000 1.191 211 A CA 2.018 53.843 52.037 -0.355 0.000 0.623 211 A CB -1.202 17.634 19.000 -0.273 0.000 0.826 211 A HN 0.450 nan 8.150 nan 0.000 0.444 212 V N 0.344 120.169 119.914 -0.148 0.000 2.231 212 V HA -0.323 3.880 4.120 0.138 0.000 0.248 212 V C 2.449 178.454 176.094 -0.147 0.000 1.054 212 V CA 2.193 64.388 62.300 -0.176 0.000 1.015 212 V CB -0.745 30.992 31.823 -0.143 0.000 0.638 212 V HN 0.703 nan 8.190 nan 0.000 0.444 213 I N 0.244 120.743 120.570 -0.118 0.000 2.530 213 I HA -0.226 4.027 4.170 0.138 0.000 0.257 213 I C 2.179 178.198 176.117 -0.165 0.000 1.179 213 I CA 1.615 62.845 61.300 -0.117 0.000 1.440 213 I CB -0.272 37.669 38.000 -0.098 0.000 1.087 213 I HN 0.299 nan 8.210 nan 0.000 0.440 214 A N 0.450 123.135 122.820 -0.225 0.000 2.119 214 A HA 0.221 4.624 4.320 0.138 0.000 0.216 214 A C 1.831 179.329 177.584 -0.143 0.000 1.152 214 A CA 0.920 52.826 52.037 -0.218 0.000 0.708 214 A CB -0.529 18.298 19.000 -0.288 0.000 0.805 214 A HN 0.793 nan 8.150 nan 0.000 0.460 215 G N -1.159 107.558 108.800 -0.139 0.000 2.154 215 G HA2 -0.157 3.886 3.960 0.138 0.000 0.186 215 G HA3 -0.157 3.886 3.960 0.138 0.000 0.186 215 G C -0.295 174.537 174.900 -0.113 0.000 1.000 215 G CA 0.197 45.231 45.100 -0.111 0.000 0.664 215 G HN 0.453 nan 8.290 nan 0.000 0.513 216 D N 0.666 120.979 120.400 -0.144 0.000 2.485 216 D HA 0.509 5.232 4.640 0.138 0.000 0.229 216 D C 1.359 177.441 176.300 -0.365 0.000 1.101 216 D CA -0.630 53.297 54.000 -0.123 0.000 0.906 216 D CB 0.097 40.868 40.800 -0.048 0.000 1.019 216 D HN 0.501 nan 8.370 nan 0.000 0.516 217 R N 3.714 123.940 120.500 -0.458 0.000 2.659 217 R HA 0.127 4.550 4.340 0.138 0.000 0.418 217 R C 1.251 177.076 176.300 -0.793 0.000 1.076 217 R CA -0.621 54.968 56.100 -0.853 0.000 1.093 217 R CB -0.556 29.451 30.300 -0.488 0.000 1.400 217 R HN 0.424 nan 8.270 nan 0.000 0.583 218 W N 1.290 122.278 121.300 -0.521 0.000 2.364 218 W HA -0.170 4.573 4.660 0.138 0.000 0.281 218 W C 0.399 176.798 176.519 -0.199 0.000 1.219 218 W CA 0.466 57.657 57.345 -0.256 0.000 1.220 218 W CB -0.665 28.746 29.460 -0.083 0.000 1.127 218 W HN 0.137 nan 8.180 nan 0.000 0.556 219 F N 0.546 120.022 119.950 -0.790 0.000 2.710 219 F HA 0.347 4.957 4.527 0.140 0.000 0.298 219 F C 1.245 176.855 175.800 -0.315 0.000 1.137 219 F CA -0.785 56.749 58.000 -0.775 0.000 1.444 219 F CB -1.475 36.736 39.000 -1.315 0.000 1.111 219 F HN -0.343 nan 8.300 nan 0.000 0.580 220 L N 2.191 123.178 121.223 -0.393 0.000 2.479 220 L HA 0.092 4.515 4.340 0.138 0.000 0.270 220 L C -0.098 176.746 176.870 -0.043 0.000 1.236 220 L CA 0.086 54.822 54.840 -0.173 0.000 0.823 220 L CB 0.196 42.105 42.059 -0.251 0.000 1.098 220 L HN 0.468 nan 8.230 nan 0.000 0.500 221 N N -1.197 117.509 118.700 0.011 0.000 2.732 221 N HA 0.235 5.058 4.740 0.138 0.000 0.259 221 N C -0.181 175.369 175.510 0.066 0.000 1.402 221 N CA -0.997 52.103 53.050 0.083 0.000 0.829 221 N CB 1.019 39.608 38.487 0.169 0.000 1.495 221 N HN 0.382 nan 8.380 nan 0.000 0.511 222 R N -0.651 119.887 120.500 0.063 0.000 2.357 222 R HA 0.148 4.571 4.340 0.138 0.000 0.202 222 R C -0.608 175.402 176.300 -0.484 0.000 1.047 222 R CA 0.739 56.708 56.100 -0.219 0.000 1.034 222 R CB -0.330 29.752 30.300 -0.364 0.000 0.875 222 R HN 0.503 nan 8.270 nan 0.000 0.473 223 F N -2.363 117.587 119.950 0.001 0.000 2.671 223 F HA 0.446 5.055 4.527 0.138 0.000 0.373 223 F C 0.713 176.517 175.800 0.006 0.000 1.122 223 F CA -0.698 57.306 58.000 0.006 0.000 1.082 223 F CB 1.204 40.212 39.000 0.013 0.000 1.399 223 F HN -0.355 nan 8.300 nan 0.000 0.509 224 T N -1.631 113.068 114.554 0.242 0.000 2.654 224 T HA 0.628 5.061 4.350 0.138 0.000 0.289 224 T C -1.176 173.602 174.700 0.131 0.000 1.062 224 T CA -0.245 61.934 62.100 0.131 0.000 1.041 224 T CB 1.723 70.636 68.868 0.076 0.000 1.417 224 T HN 0.817 nan 8.240 nan 0.000 0.510 225 T N -0.422 114.188 114.554 0.092 0.000 2.762 225 T HA 0.574 5.006 4.350 0.138 0.000 0.301 225 T C -1.209 173.540 174.700 0.081 0.000 1.299 225 T CA -0.310 61.848 62.100 0.097 0.000 1.005 225 T CB 1.634 70.578 68.868 0.125 0.000 1.377 225 T HN 0.597 nan 8.240 nan 0.000 0.504 226 T N 2.138 116.748 114.554 0.093 0.000 2.875 226 T HA 0.445 4.878 4.350 0.138 0.000 0.284 226 T C 1.576 176.346 174.700 0.117 0.000 0.995 226 T CA -0.571 61.580 62.100 0.085 0.000 1.060 226 T CB 0.812 69.726 68.868 0.076 0.000 0.967 226 T HN 0.546 nan 8.240 nan 0.000 0.476 227 L N 3.440 124.723 121.223 0.100 0.000 2.043 227 L HA -0.202 4.221 4.340 0.138 0.000 0.212 227 L C 2.402 179.386 176.870 0.190 0.000 1.075 227 L CA 1.734 56.654 54.840 0.133 0.000 0.752 227 L CB -0.279 41.840 42.059 0.100 0.000 0.891 227 L HN 0.689 nan 8.230 nan 0.000 0.432 228 N N -0.096 118.684 118.700 0.133 0.000 2.069 228 N HA -0.221 4.602 4.740 0.138 0.000 0.191 228 N C 1.404 176.982 175.510 0.114 0.000 1.031 228 N CA 1.865 54.983 53.050 0.115 0.000 0.852 228 N CB -0.007 38.528 38.487 0.080 0.000 1.018 228 N HN 0.263 nan 8.380 nan 0.000 0.423 229 D N -0.805 119.663 120.400 0.115 0.000 2.178 229 D HA -0.115 4.608 4.640 0.138 0.000 0.202 229 D C 1.549 177.914 176.300 0.108 0.000 0.974 229 D CA 0.458 54.513 54.000 0.092 0.000 0.841 229 D CB -0.427 40.422 40.800 0.080 0.000 0.953 229 D HN 0.329 nan 8.370 nan 0.000 0.478 230 F N 2.022 121.988 119.950 0.026 0.000 2.102 230 F HA -0.193 4.417 4.527 0.138 0.000 0.298 230 F C 1.855 177.671 175.800 0.027 0.000 1.105 230 F CA 1.265 59.275 58.000 0.017 0.000 1.239 230 F CB -0.204 38.811 39.000 0.025 0.000 0.991 230 F HN -0.164 nan 8.300 nan 0.000 0.474 231 N N 1.048 119.819 118.700 0.118 0.000 2.084 231 N HA -0.160 4.663 4.740 0.138 0.000 0.190 231 N C 1.920 177.396 175.510 -0.056 0.000 1.030 231 N CA 1.608 54.668 53.050 0.016 0.000 0.849 231 N CB -0.811 37.765 38.487 0.148 0.000 1.012 231 N HN 0.357 nan 8.380 nan 0.000 0.423 232 L N 0.676 121.894 121.223 -0.007 0.000 2.642 232 L HA -0.077 4.346 4.340 0.138 0.000 0.236 232 L C 1.357 178.205 176.870 -0.038 0.000 1.169 232 L CA 0.161 54.995 54.840 -0.011 0.000 0.851 232 L CB 0.067 42.134 42.059 0.013 0.000 0.968 232 L HN 0.001 nan 8.230 nan 0.000 0.453 233 V N -1.797 118.058 119.914 -0.100 0.000 3.134 233 V HA 0.129 4.332 4.120 0.138 0.000 0.222 233 V C 2.269 178.315 176.094 -0.080 0.000 1.247 233 V CA 0.956 63.207 62.300 -0.080 0.000 1.281 233 V CB -0.094 31.649 31.823 -0.135 0.000 1.169 233 V HN 0.248 nan 8.190 nan 0.000 0.512 234 A N 0.034 122.627 122.820 -0.378 0.000 1.986 234 A HA -0.255 4.148 4.320 0.138 0.000 0.220 234 A C 2.089 179.635 177.584 -0.063 0.000 1.171 234 A CA 2.307 54.093 52.037 -0.418 0.000 0.640 234 A CB -0.658 17.794 19.000 -0.914 0.000 0.811 234 A HN 0.530 nan 8.150 nan 0.000 0.451 235 M N -1.087 118.485 119.600 -0.047 0.000 2.632 235 M HA -0.046 4.517 4.480 0.138 0.000 0.256 235 M C 1.266 177.568 176.300 0.004 0.000 1.080 235 M CA 0.793 56.108 55.300 0.025 0.000 1.084 235 M CB -0.007 32.603 32.600 0.016 0.000 1.439 235 M HN 0.125 nan 8.290 nan 0.000 0.509 236 K N -0.690 119.690 120.400 -0.034 0.000 2.379 236 K HA 0.040 4.442 4.320 0.138 0.000 0.194 236 K C 0.364 176.755 176.600 -0.348 0.000 1.031 236 K CA 0.862 57.040 56.287 -0.182 0.000 1.037 236 K CB 0.182 32.534 32.500 -0.246 0.000 0.824 236 K HN 0.377 nan 8.250 nan 0.000 0.516 237 Y N 0.488 120.762 120.300 -0.043 0.000 2.607 237 Y HA 0.146 4.779 4.550 0.138 0.000 0.266 237 Y C 0.170 176.172 175.900 0.170 0.000 1.178 237 Y CA -0.742 57.363 58.100 0.007 0.000 1.226 237 Y CB -0.031 38.355 38.460 -0.122 0.000 1.144 237 Y HN 0.090 nan 8.280 nan 0.000 0.528 238 N N -0.215 118.607 118.700 0.203 0.000 2.783 238 N HA -0.251 4.572 4.740 0.138 0.000 0.247 238 N C -1.478 174.172 175.510 0.233 0.000 1.089 238 N CA 0.307 53.460 53.050 0.171 0.000 0.690 238 N CB -1.587 36.961 38.487 0.100 0.000 0.991 238 N HN 0.251 nan 8.380 nan 0.000 0.552 239 Y N 0.353 120.662 120.300 0.016 0.000 2.387 239 Y HA 0.432 5.067 4.550 0.141 0.000 0.330 239 Y C 0.969 176.879 175.900 0.016 0.000 1.133 239 Y CA -0.849 57.258 58.100 0.012 0.000 1.152 239 Y CB 0.930 39.388 38.460 -0.003 0.000 1.215 239 Y HN 0.037 nan 8.280 nan 0.000 0.466 240 E N 3.920 124.159 120.200 0.064 0.000 2.376 240 E HA 0.121 4.554 4.350 0.138 0.000 0.266 240 E C -2.461 174.219 176.600 0.133 0.000 1.009 240 E CA -1.539 54.896 56.400 0.059 0.000 0.902 240 E CB 0.746 30.440 29.700 -0.010 0.000 0.972 240 E HN 0.309 nan 8.360 nan 0.000 0.439 241 P HA -0.054 nan 4.420 nan 0.000 0.263 241 P C -0.440 177.006 177.300 0.244 0.000 1.195 241 P CA -0.109 63.102 63.100 0.184 0.000 0.762 241 P CB 0.281 32.070 31.700 0.149 0.000 0.799 242 L N 5.236 126.647 121.223 0.313 0.000 2.361 242 L HA 0.290 4.713 4.340 0.138 0.000 0.278 242 L C 0.486 177.558 176.870 0.337 0.000 1.113 242 L CA 0.590 55.620 54.840 0.316 0.000 0.849 242 L CB -0.075 42.153 42.059 0.281 0.000 1.155 242 L HN 0.404 nan 8.230 nan 0.000 0.452 243 T N 0.828 115.684 114.554 0.502 0.000 2.943 243 T HA 0.295 4.728 4.350 0.138 0.000 0.284 243 T C 0.736 175.507 174.700 0.118 0.000 1.015 243 T CA -0.547 61.679 62.100 0.209 0.000 1.042 243 T CB 1.427 70.309 68.868 0.023 0.000 1.055 243 T HN 0.596 nan 8.240 nan 0.000 0.500 244 Q N 0.346 120.180 119.800 0.057 0.000 2.096 244 Q HA -0.112 4.311 4.340 0.138 0.000 0.204 244 Q C 1.745 177.749 176.000 0.008 0.000 0.982 244 Q CA 2.217 58.042 55.803 0.037 0.000 0.850 244 Q CB -0.703 28.050 28.738 0.025 0.000 0.901 244 Q HN 0.926 nan 8.270 nan 0.000 0.422 245 D N -1.498 118.870 120.400 -0.054 0.000 2.149 245 D HA -0.196 4.527 4.640 0.138 0.000 0.198 245 D C 1.491 177.743 176.300 -0.080 0.000 0.990 245 D CA 1.195 55.139 54.000 -0.094 0.000 0.839 245 D CB 0.031 40.734 40.800 -0.162 0.000 0.948 245 D HN 0.399 nan 8.370 nan 0.000 0.460 246 H N -0.479 118.617 119.070 0.042 0.000 2.293 246 H HA -0.062 4.577 4.556 0.137 0.000 0.300 246 H C 2.423 177.770 175.328 0.032 0.000 1.082 246 H CA 1.265 57.340 56.048 0.045 0.000 1.308 246 H CB -0.652 29.147 29.762 0.060 0.000 1.375 246 H HN 0.097 nan 8.280 nan 0.000 0.495 247 V N 1.554 121.556 119.914 0.147 0.000 2.324 247 V HA -0.258 3.945 4.120 0.138 0.000 0.250 247 V C 2.008 178.130 176.094 0.047 0.000 1.060 247 V CA 2.152 64.498 62.300 0.077 0.000 1.042 247 V CB -0.418 31.435 31.823 0.050 0.000 0.650 247 V HN 0.342 nan 8.190 nan 0.000 0.450 248 D N -0.163 120.259 120.400 0.036 0.000 2.144 248 D HA -0.087 4.635 4.640 0.138 0.000 0.199 248 D C 1.993 178.304 176.300 0.018 0.000 0.984 248 D CA 1.181 55.192 54.000 0.018 0.000 0.834 248 D CB -0.222 40.583 40.800 0.009 0.000 0.955 248 D HN 0.427 nan 8.370 nan 0.000 0.465 249 I N 0.263 120.857 120.570 0.039 0.000 2.493 249 I HA -0.174 4.079 4.170 0.138 0.000 0.254 249 I C 1.935 178.066 176.117 0.023 0.000 1.160 249 I CA 0.538 61.865 61.300 0.046 0.000 1.445 249 I CB -0.044 38.006 38.000 0.083 0.000 1.086 249 I HN -0.024 nan 8.210 nan 0.000 0.433 250 L N 0.413 121.640 121.223 0.007 0.000 2.552 250 L HA 0.031 4.454 4.340 0.138 0.000 0.227 250 L C 2.541 179.313 176.870 -0.164 0.000 1.146 250 L CA 0.427 55.218 54.840 -0.082 0.000 0.858 250 L CB -0.848 41.188 42.059 -0.038 0.000 0.969 250 L HN 0.273 nan 8.230 nan 0.000 0.451 251 G N 1.703 110.455 108.800 -0.080 0.000 2.681 251 G HA2 -0.277 3.766 3.960 0.138 0.000 0.220 251 G HA3 -0.277 3.766 3.960 0.138 0.000 0.220 251 G C -0.627 174.210 174.900 -0.104 0.000 1.210 251 G CA 1.033 46.087 45.100 -0.077 0.000 0.783 251 G HN 0.300 nan 8.290 nan 0.000 0.609 252 P HA -0.117 nan 4.420 nan 0.000 0.215 252 P C 2.174 179.396 177.300 -0.130 0.000 1.163 252 P CA 1.009 64.067 63.100 -0.069 0.000 0.894 252 P CB -0.210 31.476 31.700 -0.024 0.000 0.791 253 L N -0.661 120.426 121.223 -0.227 0.000 2.046 253 L HA -0.173 4.250 4.340 0.138 0.000 0.208 253 L C 2.561 179.132 176.870 -0.499 0.000 1.077 253 L CA 2.155 56.770 54.840 -0.375 0.000 0.747 253 L CB -1.193 40.530 42.059 -0.560 0.000 0.896 253 L HN 0.124 nan 8.230 nan 0.000 0.432 254 S N -0.299 115.059 115.700 -0.570 0.000 2.447 254 S HA -0.067 4.486 4.470 0.138 0.000 0.233 254 S C 1.985 176.540 174.600 -0.074 0.000 1.006 254 S CA 0.703 58.746 58.200 -0.263 0.000 0.957 254 S CB -0.128 62.998 63.200 -0.122 0.000 0.773 254 S HN 0.342 nan 8.310 nan 0.000 0.507 255 A N 1.101 123.863 122.820 -0.096 0.000 1.935 255 A HA 0.095 4.498 4.320 0.138 0.000 0.214 255 A C 2.265 179.830 177.584 -0.032 0.000 1.178 255 A CA 1.041 53.051 52.037 -0.045 0.000 0.640 255 A CB -0.694 18.281 19.000 -0.043 0.000 0.825 255 A HN 0.600 nan 8.150 nan 0.000 0.447 256 Q N -0.194 119.579 119.800 -0.046 0.000 2.230 256 Q HA -0.122 4.301 4.340 0.138 0.000 0.202 256 Q C 1.795 177.794 176.000 -0.002 0.000 0.963 256 Q CA 1.819 57.607 55.803 -0.025 0.000 0.866 256 Q CB -0.035 28.683 28.738 -0.033 0.000 0.931 256 Q HN 0.763 nan 8.270 nan 0.000 0.452 257 T N -5.128 109.442 114.554 0.027 0.000 3.022 257 T HA 0.300 4.733 4.350 0.138 0.000 0.250 257 T C 1.333 176.062 174.700 0.048 0.000 1.060 257 T CA 0.574 62.711 62.100 0.062 0.000 1.013 257 T CB 0.733 69.706 68.868 0.174 0.000 0.982 257 T HN 0.420 nan 8.240 nan 0.000 0.508 258 G N 1.815 110.641 108.800 0.043 0.000 2.234 258 G HA2 -0.209 3.834 3.960 0.138 0.000 0.260 258 G HA3 -0.209 3.834 3.960 0.138 0.000 0.260 258 G C 0.082 175.011 174.900 0.049 0.000 0.987 258 G CA 0.085 45.202 45.100 0.029 0.000 0.625 258 G HN 0.569 nan 8.290 nan 0.000 0.532 259 I N 2.154 122.788 120.570 0.105 0.000 2.379 259 I HA 0.550 4.803 4.170 0.138 0.000 0.290 259 I C 1.070 177.302 176.117 0.191 0.000 1.063 259 I CA -0.486 60.884 61.300 0.118 0.000 1.351 259 I CB 0.394 38.450 38.000 0.094 0.000 1.410 259 I HN 0.369 nan 8.210 nan 0.000 0.505 260 A N 6.280 129.164 122.820 0.106 0.000 2.401 260 A HA 0.353 4.756 4.320 0.138 0.000 0.259 260 A C 1.440 179.099 177.584 0.126 0.000 1.103 260 A CA -0.473 51.626 52.037 0.103 0.000 0.789 260 A CB 0.696 19.725 19.000 0.048 0.000 1.035 260 A HN 0.625 nan 8.150 nan 0.000 0.491 261 V N 2.967 122.970 119.914 0.148 0.000 2.257 261 V HA -0.353 3.850 4.120 0.138 0.000 0.257 261 V C 2.373 178.474 176.094 0.011 0.000 1.077 261 V CA 2.746 65.121 62.300 0.125 0.000 1.063 261 V CB -1.051 30.813 31.823 0.068 0.000 0.664 261 V HN 0.835 nan 8.190 nan 0.000 0.450 262 L N -0.571 120.648 121.223 -0.006 0.000 2.362 262 L HA -0.137 4.286 4.340 0.138 0.000 0.219 262 L C 2.002 178.861 176.870 -0.018 0.000 1.134 262 L CA 1.169 55.986 54.840 -0.039 0.000 0.807 262 L CB -0.572 41.484 42.059 -0.005 0.000 0.927 262 L HN 0.375 nan 8.230 nan 0.000 0.447 263 D N -0.669 119.733 120.400 0.004 0.000 2.194 263 D HA -0.145 4.577 4.640 0.138 0.000 0.204 263 D C 2.018 178.307 176.300 -0.017 0.000 0.964 263 D CA 0.776 54.782 54.000 0.010 0.000 0.846 263 D CB 0.109 40.915 40.800 0.010 0.000 0.962 263 D HN 0.101 nan 8.370 nan 0.000 0.490 264 M N -0.315 119.253 119.600 -0.054 0.000 2.288 264 M HA -0.010 4.553 4.480 0.138 0.000 0.266 264 M C 1.581 177.818 176.300 -0.104 0.000 1.072 264 M CA 1.038 56.264 55.300 -0.125 0.000 1.132 264 M CB -0.196 32.249 32.600 -0.258 0.000 1.386 264 M HN 0.052 nan 8.290 nan 0.000 0.432 265 C N -0.183 119.027 119.300 -0.150 0.000 2.429 265 C HA -0.033 4.509 4.460 0.138 0.000 0.277 265 C C 2.856 177.864 174.990 0.029 0.000 1.262 265 C CA 0.926 59.788 59.018 -0.259 0.000 1.733 265 C CB -1.603 25.769 27.740 -0.612 0.000 2.010 265 C HN 0.694 nan 8.230 nan 0.000 0.483 266 A N 0.709 123.550 122.820 0.036 0.000 1.892 266 A HA -0.070 4.333 4.320 0.138 0.000 0.218 266 A C 2.380 180.006 177.584 0.070 0.000 1.188 266 A CA 2.432 54.522 52.037 0.089 0.000 0.631 266 A CB -1.068 17.993 19.000 0.102 0.000 0.822 266 A HN 0.602 nan 8.150 nan 0.000 0.447 267 A N -0.550 122.295 122.820 0.043 0.000 1.883 267 A HA -0.095 4.308 4.320 0.138 0.000 0.217 267 A C 2.188 179.771 177.584 -0.001 0.000 1.186 267 A CA 1.643 53.702 52.037 0.037 0.000 0.624 267 A CB -0.580 18.450 19.000 0.050 0.000 0.822 267 A HN 0.577 nan 8.150 nan 0.000 0.444 268 L N -0.333 120.887 121.223 -0.005 0.000 2.156 268 L HA -0.126 4.296 4.340 0.138 0.000 0.208 268 L C 2.331 179.188 176.870 -0.022 0.000 1.095 268 L CA 2.410 57.239 54.840 -0.018 0.000 0.770 268 L CB -0.651 41.449 42.059 0.068 0.000 0.914 268 L HN 0.600 nan 8.230 nan 0.000 0.439 269 K N 0.239 120.682 120.400 0.071 0.000 2.032 269 K HA -0.270 4.133 4.320 0.138 0.000 0.209 269 K C 1.925 178.446 176.600 -0.132 0.000 1.048 269 K CA 1.907 58.175 56.287 -0.032 0.000 0.927 269 K CB -0.155 32.394 32.500 0.082 0.000 0.712 269 K HN 0.365 nan 8.250 nan 0.000 0.441 270 E N 0.385 120.547 120.200 -0.063 0.000 2.285 270 E HA -0.092 4.341 4.350 0.138 0.000 0.194 270 E C 1.958 178.517 176.600 -0.068 0.000 0.997 270 E CA 0.211 56.576 56.400 -0.058 0.000 0.845 270 E CB 0.118 29.817 29.700 -0.001 0.000 0.782 270 E HN 0.370 nan 8.360 nan 0.000 0.491 271 L N 0.444 121.613 121.223 -0.091 0.000 2.291 271 L HA -0.084 4.338 4.340 0.138 0.000 0.214 271 L C 2.057 178.829 176.870 -0.162 0.000 1.120 271 L CA 0.473 55.265 54.840 -0.081 0.000 0.799 271 L CB 0.075 42.057 42.059 -0.128 0.000 0.925 271 L HN 0.235 nan 8.230 nan 0.000 0.446 272 L N -1.506 119.519 121.223 -0.330 0.000 2.375 272 L HA -0.058 4.365 4.340 0.138 0.000 0.215 272 L C 2.205 178.670 176.870 -0.674 0.000 1.108 272 L CA 0.492 54.956 54.840 -0.627 0.000 0.830 272 L CB -0.045 41.393 42.059 -1.035 0.000 0.959 272 L HN 0.291 nan 8.230 nan 0.000 0.457 273 Q N -0.048 119.530 119.800 -0.370 0.000 2.297 273 Q HA 0.067 4.490 4.340 0.138 0.000 0.203 273 Q C 0.279 176.255 176.000 -0.039 0.000 0.931 273 Q CA 0.550 56.259 55.803 -0.157 0.000 0.885 273 Q CB 0.455 29.137 28.738 -0.093 0.000 0.991 273 Q HN 0.464 nan 8.270 nan 0.000 0.498 274 N N 0.394 119.074 118.700 -0.034 0.000 2.480 274 N HA 0.193 5.016 4.740 0.138 0.000 0.281 274 N C 0.341 175.870 175.510 0.032 0.000 1.381 274 N CA 0.565 53.623 53.050 0.013 0.000 0.903 274 N CB 0.969 39.473 38.487 0.027 0.000 1.274 274 N HN 0.190 nan 8.380 nan 0.000 0.505 275 G N 1.707 110.517 108.800 0.017 0.000 2.566 275 G HA2 -0.328 3.715 3.960 0.138 0.000 0.308 275 G HA3 -0.328 3.715 3.960 0.138 0.000 0.308 275 G C 0.582 175.540 174.900 0.097 0.000 1.317 275 G CA 0.632 45.757 45.100 0.043 0.000 0.930 275 G HN 0.350 nan 8.290 nan 0.000 0.547 276 M N 0.136 119.807 119.600 0.118 0.000 2.306 276 M HA 0.229 4.792 4.480 0.138 0.000 0.292 276 M C 0.705 177.042 176.300 0.062 0.000 1.018 276 M CA 0.335 55.760 55.300 0.207 0.000 1.007 276 M CB 0.039 32.789 32.600 0.250 0.000 1.510 276 M HN 0.652 nan 8.290 nan 0.000 0.537 277 N N 2.299 121.013 118.700 0.022 0.000 2.686 277 N HA -0.220 4.602 4.740 0.138 0.000 0.261 277 N C 0.952 176.417 175.510 -0.075 0.000 1.001 277 N CA 0.051 53.082 53.050 -0.033 0.000 0.764 277 N CB -1.015 37.438 38.487 -0.057 0.000 0.898 277 N HN 0.770 nan 8.380 nan 0.000 0.544 278 G N -0.202 108.576 108.800 -0.037 0.000 2.412 278 G HA2 -0.423 3.620 3.960 0.138 0.000 0.252 278 G HA3 -0.423 3.620 3.960 0.138 0.000 0.252 278 G C 0.361 175.216 174.900 -0.074 0.000 1.038 278 G CA 0.564 45.637 45.100 -0.046 0.000 0.628 278 G HN 0.481 nan 8.290 nan 0.000 0.531 279 R N 2.108 122.505 120.500 -0.172 0.000 2.538 279 R HA 0.323 4.746 4.340 0.138 0.000 0.282 279 R C 0.952 177.280 176.300 0.046 0.000 1.009 279 R CA 1.179 57.090 56.100 -0.314 0.000 1.063 279 R CB 0.151 29.851 30.300 -1.000 0.000 0.945 279 R HN 0.676 nan 8.270 nan 0.000 0.414 280 T N -0.201 114.432 114.554 0.130 0.000 2.952 280 T HA 0.693 5.126 4.350 0.138 0.000 0.286 280 T C 0.447 175.404 174.700 0.428 0.000 1.024 280 T CA -0.814 61.441 62.100 0.258 0.000 1.029 280 T CB 1.423 70.383 68.868 0.154 0.000 1.094 280 T HN 0.408 nan 8.240 nan 0.000 0.515 281 I N 2.099 122.870 120.570 0.335 0.000 2.466 281 I HA 0.328 4.581 4.170 0.138 0.000 0.289 281 I C 0.213 176.382 176.117 0.087 0.000 1.026 281 I CA -1.079 60.348 61.300 0.211 0.000 1.078 281 I CB 1.631 39.651 38.000 0.033 0.000 1.249 281 I HN 0.774 nan 8.210 nan 0.000 0.429 282 L N 6.504 127.713 121.223 -0.024 0.000 3.839 282 L HA -0.364 4.059 4.340 0.138 0.000 0.416 282 L C 1.205 178.145 176.870 0.117 0.000 1.195 282 L CA 0.820 55.639 54.840 -0.035 0.000 0.946 282 L CB -1.623 40.307 42.059 -0.216 0.000 1.891 282 L HN 1.169 nan 8.230 nan 0.000 0.963 283 G N -1.683 107.195 108.800 0.129 0.000 3.757 283 G HA2 -0.384 3.659 3.960 0.138 0.000 0.215 283 G HA3 -0.384 3.659 3.960 0.138 0.000 0.215 283 G C 0.327 175.321 174.900 0.156 0.000 1.411 283 G CA 0.512 45.688 45.100 0.126 0.000 0.896 283 G HN 0.770 nan 8.290 nan 0.000 0.581 284 S N 1.059 116.889 115.700 0.217 0.000 2.553 284 S HA 0.368 4.921 4.470 0.138 0.000 0.271 284 S C 1.622 176.341 174.600 0.197 0.000 1.362 284 S CA 1.890 60.210 58.200 0.201 0.000 1.010 284 S CB 0.562 63.910 63.200 0.247 0.000 0.865 284 S HN 1.733 nan 8.310 nan 0.000 0.543 285 T N 1.335 115.967 114.554 0.130 0.000 3.132 285 T HA 0.428 4.861 4.350 0.138 0.000 0.274 285 T C 0.117 174.876 174.700 0.097 0.000 1.011 285 T CA -0.337 61.834 62.100 0.119 0.000 0.899 285 T CB -0.534 68.378 68.868 0.073 0.000 1.089 285 T HN 0.552 nan 8.240 nan 0.000 0.543 286 I N 1.105 121.721 120.570 0.076 0.000 2.619 286 I HA 0.450 4.703 4.170 0.138 0.000 0.292 286 I C -1.305 174.774 176.117 -0.062 0.000 1.100 286 I CA -1.838 59.470 61.300 0.012 0.000 1.043 286 I CB 2.104 40.081 38.000 -0.038 0.000 1.239 286 I HN 0.042 nan 8.210 nan 0.000 0.420 287 L N 6.772 127.976 121.223 -0.031 0.000 2.565 287 L HA 0.180 4.603 4.340 0.138 0.000 0.275 287 L C 0.620 177.270 176.870 -0.367 0.000 1.137 287 L CA 0.280 55.073 54.840 -0.077 0.000 0.915 287 L CB -0.246 41.857 42.059 0.074 0.000 1.232 287 L HN 0.559 nan 8.230 nan 0.000 0.473 288 E N 3.990 123.598 120.200 -0.988 0.000 2.316 288 E HA -0.033 4.399 4.350 0.138 0.000 0.275 288 E C -0.145 176.147 176.600 -0.513 0.000 1.029 288 E CA -0.101 55.750 56.400 -0.915 0.000 0.871 288 E CB 1.136 29.936 29.700 -1.499 0.000 1.022 288 E HN 0.599 nan 8.360 nan 0.000 0.418 289 D N 3.053 123.270 120.400 -0.306 0.000 2.538 289 D HA 0.025 4.748 4.640 0.138 0.000 0.231 289 D C 0.086 176.319 176.300 -0.111 0.000 1.229 289 D CA -0.012 53.888 54.000 -0.167 0.000 0.828 289 D CB 0.184 40.868 40.800 -0.192 0.000 1.035 289 D HN 0.361 nan 8.370 nan 0.000 0.495 290 E N -0.129 120.010 120.200 -0.103 0.000 2.789 290 E HA 0.131 4.564 4.350 0.138 0.000 0.208 290 E C -0.964 175.688 176.600 0.086 0.000 0.988 290 E CA -0.405 55.966 56.400 -0.049 0.000 1.092 290 E CB 0.569 30.207 29.700 -0.104 0.000 1.066 290 E HN 0.083 nan 8.360 nan 0.000 0.465 291 F N 2.121 122.035 119.950 -0.060 0.000 2.427 291 F HA 0.201 4.810 4.527 0.136 0.000 0.348 291 F C 0.542 176.397 175.800 0.092 0.000 1.125 291 F CA -0.936 57.087 58.000 0.038 0.000 0.989 291 F CB 0.964 40.056 39.000 0.154 0.000 1.165 291 F HN -0.183 nan 8.300 nan 0.000 0.442 292 T N 3.097 117.529 114.554 -0.203 0.000 2.847 292 T HA 0.376 4.809 4.350 0.138 0.000 0.279 292 T C -2.101 172.531 174.700 -0.113 0.000 0.984 292 T CA -1.769 60.279 62.100 -0.086 0.000 0.988 292 T CB 1.487 70.344 68.868 -0.018 0.000 1.040 292 T HN 0.316 nan 8.240 nan 0.000 0.528 293 P HA 0.014 nan 4.420 nan 0.000 0.218 293 P C 0.984 178.302 177.300 0.029 0.000 1.148 293 P CA 0.634 63.759 63.100 0.040 0.000 0.822 293 P CB -0.072 31.674 31.700 0.077 0.000 0.784 294 F N 0.239 120.138 119.950 -0.086 0.000 2.293 294 F HA -0.068 4.541 4.527 0.137 0.000 0.297 294 F C 1.733 177.448 175.800 -0.142 0.000 1.089 294 F CA 1.191 59.151 58.000 -0.066 0.000 1.377 294 F CB -0.423 38.568 39.000 -0.015 0.000 1.051 294 F HN -0.185 nan 8.300 nan 0.000 0.511 295 D N -0.046 120.188 120.400 -0.276 0.000 2.149 295 D HA -0.159 4.564 4.640 0.138 0.000 0.198 295 D C 2.478 178.429 176.300 -0.582 0.000 0.990 295 D CA 1.575 55.219 54.000 -0.594 0.000 0.839 295 D CB -0.326 39.766 40.800 -1.180 0.000 0.948 295 D HN 0.198 nan 8.370 nan 0.000 0.460 296 V N 0.766 120.401 119.914 -0.464 0.000 2.244 296 V HA -0.188 4.015 4.120 0.138 0.000 0.244 296 V C 2.729 178.832 176.094 0.016 0.000 1.042 296 V CA 0.958 63.300 62.300 0.071 0.000 1.006 296 V CB -0.725 31.198 31.823 0.165 0.000 0.641 296 V HN 0.023 nan 8.190 nan 0.000 0.446 297 V N 0.351 120.175 119.914 -0.149 0.000 2.546 297 V HA -0.304 3.899 4.120 0.138 0.000 0.254 297 V C 2.564 178.491 176.094 -0.278 0.000 1.076 297 V CA 2.545 64.719 62.300 -0.210 0.000 1.087 297 V CB -0.882 30.766 31.823 -0.292 0.000 0.674 297 V HN 0.542 nan 8.190 nan 0.000 0.470 298 R N -0.814 119.462 120.500 -0.374 0.000 2.066 298 R HA -0.065 4.358 4.340 0.138 0.000 0.224 298 R C 2.340 178.591 176.300 -0.082 0.000 1.122 298 R CA 1.051 56.979 56.100 -0.287 0.000 0.974 298 R CB -0.084 30.006 30.300 -0.350 0.000 0.871 298 R HN 0.544 nan 8.270 nan 0.000 0.435 299 Q N -0.135 119.671 119.800 0.010 0.000 1.946 299 Q HA -0.113 4.309 4.340 0.138 0.000 0.199 299 Q C 2.164 178.307 176.000 0.239 0.000 0.979 299 Q CA 1.492 57.356 55.803 0.102 0.000 0.834 299 Q CB -0.178 28.585 28.738 0.041 0.000 0.899 299 Q HN 0.392 nan 8.270 nan 0.000 0.431 300 C N 1.335 120.888 119.300 0.422 0.000 2.409 300 C HA -0.037 4.506 4.460 0.138 0.000 0.305 300 C C 0.786 175.842 174.990 0.109 0.000 1.488 300 C CA 0.248 59.424 59.018 0.262 0.000 1.765 300 C CB -1.126 26.683 27.740 0.115 0.000 1.649 300 C HN 0.197 nan 8.230 nan 0.000 0.581 301 S N -0.078 115.669 115.700 0.079 0.000 2.395 301 S HA 0.399 4.952 4.470 0.138 0.000 0.207 301 S C 0.508 175.128 174.600 0.033 0.000 1.454 301 S CA -0.388 57.832 58.200 0.034 0.000 1.211 301 S CB 0.883 64.083 63.200 -0.001 0.000 1.093 301 S HN 0.563 nan 8.310 nan 0.000 0.472 302 G N 1.901 110.727 108.800 0.043 0.000 2.477 302 G HA2 0.196 4.238 3.960 0.138 0.000 0.290 302 G HA3 0.196 4.238 3.960 0.138 0.000 0.290 302 G C -0.142 174.780 174.900 0.036 0.000 0.700 302 G CA 0.616 45.740 45.100 0.039 0.000 1.304 302 G HN 0.585 nan 8.290 nan 0.000 0.289 303 V N 1.832 121.769 119.914 0.038 0.000 3.232 303 V HA 0.914 5.117 4.120 0.138 0.000 0.303 303 V C -0.122 176.013 176.094 0.068 0.000 1.311 303 V CA 0.061 62.394 62.300 0.054 0.000 1.061 303 V CB 2.399 34.258 31.823 0.061 0.000 1.085 303 V HN 0.916 nan 8.190 nan 0.000 0.447 304 T N 0.000 114.612 114.554 0.097 0.000 3.816 304 T HA 0.000 4.433 4.350 0.138 0.000 0.228 304 T CA 0.000 62.171 62.100 0.118 0.000 1.349 304 T CB 0.000 68.924 68.868 0.093 0.000 0.612 304 T HN 0.000 nan 8.240 nan 0.000 0.658