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 2adg_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGD LVKPGGSLKL ScAASGFTFS SYGMSWVRQT PDKGLEWVAT DATA SEQUENCE ISSGGSYTYY PDNVKGRFTI SRDNAKNTLY LLKSEDTAMY YcARHEDGNF DATA SEQUENCE DYWGQGTTLT VSSAKTTPPS VYPLAPXXXX XXXSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPR 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.575 176.600 -0.041 0.000 1.382 1 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 1 E CB 0.000 29.707 29.700 0.012 0.000 0.812 2 V N 3.397 123.212 119.914 -0.164 0.000 2.673 2 V HA 0.124 4.245 4.120 0.000 0.000 0.303 2 V C 0.164 176.212 176.094 -0.077 0.000 1.046 2 V CA 0.663 62.821 62.300 -0.236 0.000 1.126 2 V CB 1.107 32.371 31.823 -0.933 0.000 0.934 2 V HN 0.649 nan 8.190 nan 0.000 0.487 3 Q N 4.098 123.913 119.800 0.026 0.000 2.289 3 Q HA 0.650 4.990 4.340 0.000 0.000 0.270 3 Q C -1.919 174.128 176.000 0.078 0.000 1.038 3 Q CA -0.632 55.200 55.803 0.049 0.000 0.812 3 Q CB 1.920 30.677 28.738 0.032 0.000 1.300 3 Q HN 0.726 nan 8.270 nan 0.000 0.427 4 L N 3.652 124.917 121.223 0.070 0.000 2.406 4 L HA 0.671 5.011 4.340 0.000 0.000 0.272 4 L C -1.136 175.757 176.870 0.039 0.000 0.980 4 L CA -1.019 53.853 54.840 0.053 0.000 0.831 4 L CB 2.155 44.243 42.059 0.050 0.000 1.253 4 L HN 0.367 nan 8.230 nan 0.000 0.406 5 V N 2.883 122.803 119.914 0.010 0.000 2.409 5 V HA 0.339 4.460 4.120 0.000 0.000 0.290 5 V C -0.122 175.987 176.094 0.024 0.000 1.017 5 V CA -0.686 61.626 62.300 0.021 0.000 0.841 5 V CB 1.566 33.395 31.823 0.010 0.000 1.003 5 V HN 0.762 nan 8.190 nan 0.000 0.426 6 E N 3.782 124.020 120.200 0.063 0.000 2.232 6 E HA 0.829 5.179 4.350 0.000 0.000 0.265 6 E C -0.477 176.186 176.600 0.105 0.000 1.001 6 E CA -0.592 55.885 56.400 0.128 0.000 0.870 6 E CB 2.324 32.183 29.700 0.265 0.000 1.175 6 E HN 0.645 nan 8.360 nan 0.000 0.407 7 S N -1.961 113.808 115.700 0.115 0.000 2.588 7 S HA 0.673 5.143 4.470 0.000 0.000 0.269 7 S C 0.412 175.035 174.600 0.039 0.000 1.157 7 S CA -0.273 57.962 58.200 0.058 0.000 0.824 7 S CB 1.284 64.505 63.200 0.035 0.000 1.126 7 S HN 1.224 nan 8.310 nan 0.000 0.464 8 G N -0.283 108.515 108.800 -0.003 0.000 2.229 8 G HA2 0.107 4.067 3.960 0.000 0.000 0.189 8 G HA3 0.107 4.067 3.960 0.000 0.000 0.189 8 G C 0.651 175.504 174.900 -0.078 0.000 1.000 8 G CA 0.025 45.100 45.100 -0.040 0.000 0.663 8 G HN 1.631 nan 8.290 nan 0.000 0.493 9 G N -0.082 108.680 108.800 -0.063 0.000 2.414 9 G HA2 0.475 4.435 3.960 0.000 0.000 0.236 9 G HA3 0.475 4.435 3.960 0.000 0.000 0.236 9 G C -0.290 174.569 174.900 -0.069 0.000 1.293 9 G CA 1.321 46.374 45.100 -0.078 0.000 0.869 9 G HN 0.577 nan 8.290 nan 0.000 0.556 10 D N -0.307 120.050 120.400 -0.073 0.000 2.769 10 D HA 0.167 4.807 4.640 0.000 0.000 0.309 10 D C -1.205 175.073 176.300 -0.036 0.000 1.315 10 D CA -0.694 53.274 54.000 -0.054 0.000 0.780 10 D CB 0.726 41.494 40.800 -0.054 0.000 1.312 10 D HN 0.330 nan 8.370 nan 0.000 0.437 11 L N 1.446 122.662 121.223 -0.012 0.000 2.292 11 L HA 0.695 5.035 4.340 0.000 0.000 0.284 11 L C -1.012 175.881 176.870 0.037 0.000 1.065 11 L CA -0.432 54.430 54.840 0.037 0.000 0.806 11 L CB 0.891 42.997 42.059 0.078 0.000 1.175 11 L HN 0.240 nan 8.230 nan 0.000 0.431 12 V N 4.303 124.246 119.914 0.048 0.000 2.925 12 V HA 0.369 4.489 4.120 0.000 0.000 0.311 12 V C -0.274 175.849 176.094 0.047 0.000 1.104 12 V CA -1.137 61.179 62.300 0.027 0.000 0.954 12 V CB 2.086 33.900 31.823 -0.015 0.000 1.022 12 V HN 0.680 nan 8.190 nan 0.000 0.427 13 K N 2.545 122.964 120.400 0.033 0.000 2.258 13 K HA 0.325 4.645 4.320 0.000 0.000 0.264 13 K C -2.467 174.148 176.600 0.025 0.000 1.007 13 K CA -1.322 54.983 56.287 0.031 0.000 0.941 13 K CB 0.690 33.200 32.500 0.017 0.000 0.966 13 K HN 0.393 nan 8.250 nan 0.000 0.480 14 P HA -0.049 nan 4.420 nan 0.000 0.267 14 P C 0.352 177.663 177.300 0.019 0.000 1.200 14 P CA 0.745 63.861 63.100 0.027 0.000 0.772 14 P CB 0.562 32.276 31.700 0.023 0.000 0.855 15 G N 1.326 110.140 108.800 0.023 0.000 2.212 15 G HA2 -0.217 3.743 3.960 0.000 0.000 0.266 15 G HA3 -0.217 3.743 3.960 0.000 0.000 0.266 15 G C 0.758 175.660 174.900 0.004 0.000 0.978 15 G CA 0.130 45.239 45.100 0.015 0.000 0.632 15 G HN 0.879 nan 8.290 nan 0.000 0.537 16 G N -0.590 108.209 108.800 -0.001 0.000 2.525 16 G HA2 0.555 4.515 3.960 0.000 0.000 0.276 16 G HA3 0.555 4.515 3.960 0.000 0.000 0.276 16 G C 0.086 174.963 174.900 -0.038 0.000 1.388 16 G CA 0.817 45.907 45.100 -0.018 0.000 1.050 16 G HN 1.097 nan 8.290 nan 0.000 0.520 17 S N -1.671 113.993 115.700 -0.061 0.000 2.564 17 S HA 0.677 5.147 4.470 0.000 0.000 0.274 17 S C -1.304 173.220 174.600 -0.126 0.000 1.124 17 S CA -0.351 57.791 58.200 -0.097 0.000 0.869 17 S CB 1.952 65.102 63.200 -0.084 0.000 1.105 17 S HN 0.545 nan 8.310 nan 0.000 0.472 18 L N 1.624 122.735 121.223 -0.187 0.000 2.479 18 L HA 0.646 4.986 4.340 0.000 0.000 0.255 18 L C -1.539 175.185 176.870 -0.243 0.000 1.026 18 L CA -0.330 54.387 54.840 -0.205 0.000 0.842 18 L CB 2.037 43.949 42.059 -0.245 0.000 1.444 18 L HN 0.650 nan 8.230 nan 0.000 0.409 19 K N 3.128 123.408 120.400 -0.201 0.000 2.656 19 K HA 0.524 4.844 4.320 0.000 0.000 0.241 19 K C -1.740 174.775 176.600 -0.141 0.000 0.967 19 K CA -0.451 55.732 56.287 -0.173 0.000 0.946 19 K CB 0.803 33.240 32.500 -0.105 0.000 1.164 19 K HN 0.600 nan 8.250 nan 0.000 0.459 20 L N 2.622 123.691 121.223 -0.257 0.000 2.375 20 L HA 0.393 4.733 4.340 0.000 0.000 0.271 20 L C 0.377 177.264 176.870 0.028 0.000 1.107 20 L CA -0.493 54.218 54.840 -0.215 0.000 0.806 20 L CB 1.509 43.225 42.059 -0.571 0.000 1.146 20 L HN 0.687 nan 8.230 nan 0.000 0.447 21 S N 0.621 116.423 115.700 0.170 0.000 2.568 21 S HA 0.597 5.067 4.470 0.000 0.000 0.293 21 S C -0.972 173.764 174.600 0.226 0.000 1.089 21 S CA -0.847 57.464 58.200 0.185 0.000 0.945 21 S CB 1.984 65.273 63.200 0.148 0.000 1.077 21 S HN 0.696 nan 8.310 nan 0.000 0.485 22 c N 2.390 121.030 118.600 0.067 0.000 2.397 22 c HA 0.829 5.399 4.570 0.000 0.000 0.325 22 c C 0.191 174.185 174.090 -0.159 0.000 1.201 22 c CA -0.086 56.238 56.329 -0.009 0.000 1.377 22 c CB -0.233 42.206 42.510 -0.119 0.000 2.038 22 c HN 1.215 nan 8.230 nan 0.000 0.457 23 A N 4.544 127.287 122.820 -0.129 0.000 2.301 23 A HA 0.815 5.135 4.320 0.000 0.000 0.298 23 A C 0.079 177.553 177.584 -0.182 0.000 1.185 23 A CA 0.066 51.989 52.037 -0.190 0.000 0.830 23 A CB 0.597 19.525 19.000 -0.120 0.000 1.112 23 A HN 1.785 nan 8.150 nan 0.000 0.508 24 A N 2.316 124.946 122.820 -0.317 0.000 2.331 24 A HA 0.826 5.146 4.320 0.000 0.000 0.320 24 A C 0.094 177.513 177.584 -0.275 0.000 1.138 24 A CA 0.123 52.034 52.037 -0.209 0.000 0.790 24 A CB 0.992 19.866 19.000 -0.210 0.000 1.206 24 A HN 2.078 nan 8.150 nan 0.000 0.470 25 S N 0.635 116.267 115.700 -0.112 0.000 2.651 25 S HA 0.768 5.238 4.470 0.000 0.000 0.279 25 S C 0.525 175.129 174.600 0.007 0.000 1.148 25 S CA 0.247 58.370 58.200 -0.127 0.000 0.837 25 S CB 1.205 64.357 63.200 -0.080 0.000 1.138 25 S HN 2.634 nan 8.310 nan 0.000 0.478 26 G N 0.044 108.837 108.800 -0.013 0.000 2.176 26 G HA2 -0.068 3.892 3.960 0.000 0.000 0.253 26 G HA3 -0.068 3.892 3.960 0.000 0.000 0.253 26 G C -0.168 174.833 174.900 0.169 0.000 0.979 26 G CA 0.635 45.775 45.100 0.066 0.000 0.641 26 G HN 2.059 nan 8.290 nan 0.000 0.530 27 F N -2.302 117.620 119.950 -0.047 0.000 2.741 27 F HA 0.708 5.235 4.527 0.000 0.000 0.311 27 F C -0.266 175.594 175.800 0.101 0.000 1.149 27 F CA -0.842 57.154 58.000 -0.007 0.000 0.930 27 F CB 0.994 39.914 39.000 -0.133 0.000 1.312 27 F HN 0.285 nan 8.300 nan 0.000 0.450 28 T N 3.302 117.970 114.554 0.189 0.000 3.182 28 T HA 0.109 4.459 4.350 0.000 0.000 0.274 28 T C 0.894 175.708 174.700 0.190 0.000 0.997 28 T CA -0.027 62.142 62.100 0.114 0.000 1.082 28 T CB -0.974 67.990 68.868 0.160 0.000 1.005 28 T HN 0.589 nan 8.240 nan 0.000 0.688 29 F N 4.360 124.100 119.950 -0.350 0.000 2.085 29 F HA -0.217 4.310 4.527 0.000 0.000 0.299 29 F C 2.545 178.417 175.800 0.119 0.000 1.096 29 F CA 2.559 60.430 58.000 -0.214 0.000 1.227 29 F CB -0.672 38.130 39.000 -0.330 0.000 0.983 29 F HN 0.697 nan 8.300 nan 0.000 0.482 30 S N -1.789 113.943 115.700 0.053 0.000 2.584 30 S HA -0.095 4.375 4.470 0.000 0.000 0.240 30 S C 1.812 176.380 174.600 -0.055 0.000 0.975 30 S CA 1.036 59.214 58.200 -0.038 0.000 0.949 30 S CB -0.512 62.708 63.200 0.034 0.000 0.761 30 S HN 0.339 nan 8.310 nan 0.000 0.536 31 S N -0.156 115.532 115.700 -0.021 0.000 2.503 31 S HA 0.327 4.797 4.470 0.000 0.000 0.215 31 S C -0.312 174.078 174.600 -0.351 0.000 1.003 31 S CA -0.213 57.873 58.200 -0.190 0.000 0.910 31 S CB -0.038 62.990 63.200 -0.286 0.000 0.790 31 S HN 0.629 nan 8.310 nan 0.000 0.514 32 Y N 0.886 121.199 120.300 0.022 0.000 2.528 32 Y HA 0.634 5.185 4.550 0.000 0.000 0.335 32 Y C 0.875 176.763 175.900 -0.020 0.000 1.093 32 Y CA -1.310 56.806 58.100 0.027 0.000 1.134 32 Y CB 0.499 39.002 38.460 0.071 0.000 1.253 32 Y HN 0.029 nan 8.280 nan 0.000 0.478 33 G N 2.333 111.269 108.800 0.226 0.000 2.415 33 G HA2 0.489 4.450 3.960 0.000 0.000 0.269 33 G HA3 0.489 4.450 3.960 0.000 0.000 0.269 33 G C -0.575 174.444 174.900 0.199 0.000 1.209 33 G CA -0.580 44.659 45.100 0.231 0.000 0.835 33 G HN 0.312 nan 8.290 nan 0.000 0.534 34 M N 0.356 120.026 119.600 0.117 0.000 2.724 34 M HA 0.683 5.163 4.480 0.000 0.000 0.310 34 M C 0.042 176.337 176.300 -0.008 0.000 1.217 34 M CA -0.813 54.483 55.300 -0.008 0.000 0.894 34 M CB 1.799 34.407 32.600 0.012 0.000 1.719 34 M HN 0.616 nan 8.290 nan 0.000 0.479 35 S N -0.276 115.326 115.700 -0.164 0.000 2.588 35 S HA 0.723 5.193 4.470 0.000 0.000 0.269 35 S C -2.594 171.852 174.600 -0.257 0.000 1.157 35 S CA -0.601 57.583 58.200 -0.027 0.000 0.824 35 S CB 1.139 64.426 63.200 0.145 0.000 1.126 35 S HN 0.592 nan 8.310 nan 0.000 0.464 36 W N 1.686 123.029 121.300 0.071 0.000 2.600 36 W HA 0.699 5.359 4.660 -0.000 0.000 0.325 36 W C -0.998 175.525 176.519 0.008 0.000 1.034 36 W CA -0.507 56.874 57.345 0.059 0.000 1.226 36 W CB 1.968 31.522 29.460 0.157 0.000 1.379 36 W HN 0.485 nan 8.180 nan 0.000 0.466 37 V N 4.523 124.545 119.914 0.180 0.000 2.656 37 V HA 0.594 4.714 4.120 0.000 0.000 0.307 37 V C -0.109 176.116 176.094 0.219 0.000 1.051 37 V CA -1.281 61.086 62.300 0.113 0.000 0.893 37 V CB 1.718 33.447 31.823 -0.156 0.000 0.999 37 V HN 0.574 nan 8.190 nan 0.000 0.426 38 R N 3.449 123.981 120.500 0.054 0.000 2.832 38 R HA 0.835 5.175 4.340 0.000 0.000 0.271 38 R C -0.955 175.371 176.300 0.044 0.000 0.996 38 R CA -0.846 55.161 56.100 -0.155 0.000 0.977 38 R CB 2.286 32.135 30.300 -0.752 0.000 1.168 38 R HN 0.689 nan 8.270 nan 0.000 0.482 39 Q N 1.327 121.171 119.800 0.074 0.000 2.331 39 Q HA 0.381 4.721 4.340 0.000 0.000 0.272 39 Q C -1.589 174.460 176.000 0.081 0.000 1.062 39 Q CA -0.660 55.221 55.803 0.130 0.000 0.806 39 Q CB 2.591 31.492 28.738 0.272 0.000 1.312 39 Q HN 0.898 nan 8.270 nan 0.000 0.431 40 T N -0.056 114.541 114.554 0.071 0.000 2.906 40 T HA 0.543 4.893 4.350 0.000 0.000 0.295 40 T C -2.109 172.631 174.700 0.067 0.000 1.061 40 T CA -1.559 60.583 62.100 0.070 0.000 1.000 40 T CB 1.634 70.541 68.868 0.064 0.000 1.103 40 T HN 0.504 nan 8.240 nan 0.000 0.486 41 P HA -0.001 nan 4.420 nan 0.000 0.226 41 P C 0.566 177.897 177.300 0.052 0.000 1.153 41 P CA 0.977 64.113 63.100 0.060 0.000 0.777 41 P CB 0.198 31.937 31.700 0.066 0.000 0.794 42 D N -0.561 119.871 120.400 0.053 0.000 2.417 42 D HA 0.012 4.652 4.640 0.000 0.000 0.207 42 D C 1.320 177.646 176.300 0.044 0.000 1.075 42 D CA 0.286 54.313 54.000 0.046 0.000 0.851 42 D CB -0.024 40.803 40.800 0.046 0.000 0.976 42 D HN 0.170 nan 8.370 nan 0.000 0.505 43 K N 0.195 120.624 120.400 0.048 0.000 2.440 43 K HA 0.356 4.676 4.320 0.000 0.000 0.207 43 K C 0.969 177.601 176.600 0.053 0.000 1.112 43 K CA 0.325 56.642 56.287 0.049 0.000 1.036 43 K CB 1.941 34.471 32.500 0.051 0.000 0.935 43 K HN 0.193 nan 8.250 nan 0.000 0.564 44 G N 2.148 110.979 108.800 0.052 0.000 2.645 44 G HA2 -0.301 3.659 3.960 0.000 0.000 0.246 44 G HA3 -0.301 3.659 3.960 0.000 0.000 0.246 44 G C -0.358 174.583 174.900 0.069 0.000 1.322 44 G CA -0.697 44.434 45.100 0.052 0.000 0.898 44 G HN 0.102 nan 8.290 nan 0.000 0.573 45 L N 0.886 122.151 121.223 0.070 0.000 2.456 45 L HA 0.495 4.835 4.340 0.000 0.000 0.272 45 L C 0.753 177.705 176.870 0.137 0.000 1.189 45 L CA 0.547 55.451 54.840 0.107 0.000 0.846 45 L CB 0.939 43.058 42.059 0.100 0.000 1.111 45 L HN 0.810 nan 8.230 nan 0.000 0.475 46 E N 2.949 123.244 120.200 0.158 0.000 2.294 46 E HA 0.095 4.445 4.350 0.000 0.000 0.272 46 E C -1.491 175.252 176.600 0.238 0.000 0.896 46 E CA -0.801 55.708 56.400 0.182 0.000 0.802 46 E CB 0.939 30.703 29.700 0.107 0.000 1.267 46 E HN 0.461 nan 8.360 nan 0.000 0.406 47 W N 6.151 127.531 121.300 0.133 0.000 2.322 47 W HA 0.180 4.840 4.660 0.000 0.000 0.328 47 W C -0.370 176.257 176.519 0.180 0.000 1.395 47 W CA 0.109 57.560 57.345 0.176 0.000 1.267 47 W CB 0.971 30.591 29.460 0.268 0.000 1.259 47 W HN 0.424 nan 8.180 nan 0.000 0.560 48 V N 5.053 124.778 119.914 -0.314 0.000 2.908 48 V HA 0.466 4.586 4.120 0.000 0.000 0.240 48 V C 0.784 176.544 176.094 -0.556 0.000 1.117 48 V CA 0.883 63.005 62.300 -0.297 0.000 1.133 48 V CB -0.693 31.210 31.823 0.132 0.000 0.857 48 V HN 0.762 nan 8.190 nan 0.000 0.478 49 A N -1.121 121.341 122.820 -0.597 0.000 2.590 49 A HA 0.681 5.002 4.320 0.000 0.000 0.294 49 A C -0.757 176.895 177.584 0.113 0.000 1.046 49 A CA -0.236 51.564 52.037 -0.396 0.000 0.684 49 A CB 1.436 20.408 19.000 -0.047 0.000 1.279 49 A HN 0.013 nan 8.150 nan 0.000 0.415 50 T N 1.269 115.993 114.554 0.284 0.000 2.909 50 T HA 0.704 5.054 4.350 0.000 0.000 0.299 50 T C -0.989 173.917 174.700 0.344 0.000 1.073 50 T CA -0.243 62.181 62.100 0.541 0.000 0.999 50 T CB 1.386 70.799 68.868 0.907 0.000 1.098 50 T HN 0.932 nan 8.240 nan 0.000 0.477 51 I N 2.042 122.802 120.570 0.316 0.000 2.647 51 I HA 0.581 4.751 4.170 0.000 0.000 0.295 51 I C 0.144 176.404 176.117 0.238 0.000 1.078 51 I CA -0.643 60.788 61.300 0.218 0.000 1.048 51 I CB 2.002 40.102 38.000 0.168 0.000 1.239 51 I HN 0.792 nan 8.210 nan 0.000 0.421 52 S N 3.541 119.371 115.700 0.217 0.000 2.614 52 S HA 0.124 4.594 4.470 0.000 0.000 0.265 52 S C 1.284 175.937 174.600 0.089 0.000 1.303 52 S CA -0.001 58.321 58.200 0.204 0.000 1.000 52 S CB 1.424 64.793 63.200 0.281 0.000 0.935 52 S HN 0.806 nan 8.310 nan 0.000 0.551 53 S N 1.134 116.866 115.700 0.053 0.000 2.383 53 S HA -0.069 4.401 4.470 0.000 0.000 0.229 53 S C 1.861 176.440 174.600 -0.035 0.000 1.030 53 S CA 1.031 59.213 58.200 -0.031 0.000 1.002 53 S CB -1.512 61.662 63.200 -0.043 0.000 0.829 53 S HN 1.065 nan 8.310 nan 0.000 0.467 54 G N 0.287 109.082 108.800 -0.009 0.000 2.551 54 G HA2 0.390 4.350 3.960 0.000 0.000 0.216 54 G HA3 0.390 4.350 3.960 0.000 0.000 0.216 54 G C 1.163 176.051 174.900 -0.021 0.000 1.137 54 G CA 0.192 45.278 45.100 -0.023 0.000 0.798 54 G HN 1.506 nan 8.290 nan 0.000 0.536 55 G N -0.547 108.247 108.800 -0.009 0.000 2.194 55 G HA2 -0.303 3.657 3.960 0.000 0.000 0.236 55 G HA3 -0.303 3.657 3.960 0.000 0.000 0.236 55 G C 1.499 176.369 174.900 -0.050 0.000 0.987 55 G CA 0.923 46.028 45.100 0.007 0.000 0.635 55 G HN 0.433 nan 8.290 nan 0.000 0.520 56 S N -0.663 114.943 115.700 -0.156 0.000 2.368 56 S HA 0.114 4.584 4.470 0.000 0.000 0.225 56 S C 0.888 175.263 174.600 -0.374 0.000 1.030 56 S CA 1.112 59.108 58.200 -0.339 0.000 0.999 56 S CB -0.125 62.710 63.200 -0.609 0.000 0.844 56 S HN 0.601 nan 8.310 nan 0.000 0.459 57 Y N 1.357 121.621 120.300 -0.061 0.000 2.387 57 Y HA 0.510 5.060 4.550 0.000 0.000 0.336 57 Y C 0.409 176.119 175.900 -0.317 0.000 1.067 57 Y CA -0.946 57.024 58.100 -0.216 0.000 1.114 57 Y CB 1.498 39.829 38.460 -0.215 0.000 1.208 57 Y HN -0.051 nan 8.280 nan 0.000 0.458 58 T N -0.743 113.614 114.554 -0.329 0.000 2.921 58 T HA 0.638 4.988 4.350 0.000 0.000 0.297 58 T C -1.433 172.950 174.700 -0.528 0.000 1.013 58 T CA -0.988 60.922 62.100 -0.317 0.000 0.990 58 T CB 0.711 69.547 68.868 -0.053 0.000 1.023 58 T HN 0.424 nan 8.240 nan 0.000 0.447 59 Y N 1.022 121.277 120.300 -0.074 0.000 2.485 59 Y HA 0.744 5.294 4.550 0.000 0.000 0.345 59 Y C -0.820 174.949 175.900 -0.219 0.000 0.998 59 Y CA -1.248 56.898 58.100 0.076 0.000 1.059 59 Y CB 1.791 40.446 38.460 0.326 0.000 1.234 59 Y HN 0.714 nan 8.280 nan 0.000 0.461 60 Y N 1.384 121.860 120.300 0.292 0.000 2.562 60 Y HA 0.537 5.087 4.550 0.000 0.000 0.345 60 Y C -2.533 173.379 175.900 0.020 0.000 1.045 60 Y CA -2.555 55.515 58.100 -0.049 0.000 1.028 60 Y CB 1.719 40.162 38.460 -0.027 0.000 1.297 60 Y HN 0.366 nan 8.280 nan 0.000 0.463 61 P HA 0.162 nan 4.420 nan 0.000 0.279 61 P C -0.216 177.145 177.300 0.101 0.000 1.276 61 P CA -0.162 63.040 63.100 0.170 0.000 0.801 61 P CB 1.582 33.355 31.700 0.123 0.000 1.127 62 D N 0.136 120.595 120.400 0.098 0.000 2.078 62 D HA -0.166 4.474 4.640 0.000 0.000 0.193 62 D C 1.598 177.891 176.300 -0.012 0.000 0.990 62 D CA 1.791 55.820 54.000 0.048 0.000 0.827 62 D CB -0.782 40.049 40.800 0.052 0.000 0.975 62 D HN 0.619 nan 8.370 nan 0.000 0.451 63 N N 0.215 118.902 118.700 -0.021 0.000 2.405 63 N HA -0.155 4.585 4.740 0.000 0.000 0.189 63 N C 1.438 176.850 175.510 -0.164 0.000 1.021 63 N CA 0.656 53.666 53.050 -0.067 0.000 0.891 63 N CB 0.101 38.558 38.487 -0.050 0.000 0.955 63 N HN 0.029 nan 8.380 nan 0.000 0.443 64 V N -0.485 119.302 119.914 -0.212 0.000 3.502 64 V HA 0.118 4.238 4.120 0.000 0.000 0.288 64 V C 0.345 176.256 176.094 -0.306 0.000 1.461 64 V CA -0.424 61.624 62.300 -0.421 0.000 1.029 64 V CB 0.020 31.472 31.823 -0.619 0.000 0.843 64 V HN 0.213 nan 8.190 nan 0.000 0.438 65 K N 0.200 120.492 120.400 -0.180 0.000 2.401 65 K HA 0.427 4.747 4.320 0.000 0.000 0.278 65 K C 1.178 177.667 176.600 -0.185 0.000 1.018 65 K CA 1.171 57.324 56.287 -0.222 0.000 0.981 65 K CB 0.692 33.139 32.500 -0.089 0.000 0.933 65 K HN 0.353 nan 8.250 nan 0.000 0.477 66 G N 3.802 112.463 108.800 -0.231 0.000 2.308 66 G HA2 -0.274 3.686 3.960 0.000 0.000 0.221 66 G HA3 -0.274 3.686 3.960 0.000 0.000 0.221 66 G C 0.986 175.840 174.900 -0.077 0.000 1.032 66 G CA 0.296 45.319 45.100 -0.128 0.000 0.623 66 G HN 0.677 nan 8.290 nan 0.000 0.506 67 R N -0.931 119.547 120.500 -0.036 0.000 2.142 67 R HA 0.402 4.742 4.340 0.000 0.000 0.204 67 R C 0.510 176.967 176.300 0.261 0.000 1.059 67 R CA 0.297 56.460 56.100 0.105 0.000 1.055 67 R CB 0.137 30.533 30.300 0.161 0.000 0.976 67 R HN 0.256 nan 8.270 nan 0.000 0.483 68 F N 1.126 120.993 119.950 -0.139 0.000 2.377 68 F HA 0.354 4.881 4.527 0.000 0.000 0.328 68 F C 0.260 175.987 175.800 -0.122 0.000 1.094 68 F CA -0.688 57.257 58.000 -0.092 0.000 1.093 68 F CB 1.624 40.622 39.000 -0.003 0.000 1.214 68 F HN -0.234 nan 8.300 nan 0.000 0.518 69 T N 3.624 118.283 114.554 0.176 0.000 3.109 69 T HA 0.418 4.768 4.350 0.000 0.000 0.311 69 T C -0.657 174.217 174.700 0.290 0.000 1.011 69 T CA -0.430 61.808 62.100 0.230 0.000 1.026 69 T CB 1.465 70.389 68.868 0.092 0.000 1.047 69 T HN 0.500 nan 8.240 nan 0.000 0.448 70 I N 3.244 124.081 120.570 0.445 0.000 2.566 70 I HA 0.750 4.920 4.170 0.000 0.000 0.303 70 I C -0.158 176.135 176.117 0.294 0.000 0.983 70 I CA 0.035 61.535 61.300 0.333 0.000 1.235 70 I CB 0.996 39.173 38.000 0.295 0.000 1.386 70 I HN 0.855 nan 8.210 nan 0.000 0.494 71 S N 6.173 122.068 115.700 0.325 0.000 2.587 71 S HA 0.696 5.166 4.470 0.000 0.000 0.269 71 S C -1.127 173.700 174.600 0.378 0.000 1.154 71 S CA -1.093 57.286 58.200 0.298 0.000 0.824 71 S CB 1.921 65.271 63.200 0.251 0.000 1.118 71 S HN 0.882 nan 8.310 nan 0.000 0.462 72 R N 0.099 120.795 120.500 0.327 0.000 2.771 72 R HA 0.771 5.111 4.340 0.000 0.000 0.274 72 R C -1.983 174.527 176.300 0.350 0.000 0.987 72 R CA -0.801 55.519 56.100 0.367 0.000 0.908 72 R CB 1.431 31.916 30.300 0.308 0.000 1.213 72 R HN 0.527 nan 8.270 nan 0.000 0.468 73 D N 1.096 121.721 120.400 0.375 0.000 2.438 73 D HA 0.205 4.845 4.640 0.000 0.000 0.257 73 D C -0.462 175.999 176.300 0.269 0.000 1.148 73 D CA -0.478 53.694 54.000 0.286 0.000 0.902 73 D CB 1.036 42.022 40.800 0.310 0.000 1.062 73 D HN 0.535 nan 8.370 nan 0.000 0.518 74 N N 1.614 120.471 118.700 0.263 0.000 2.520 74 N HA -0.054 4.687 4.740 0.000 0.000 0.185 74 N C 1.431 177.039 175.510 0.162 0.000 1.068 74 N CA 0.637 53.856 53.050 0.283 0.000 0.911 74 N CB 0.263 38.857 38.487 0.178 0.000 0.961 74 N HN 0.487 nan 8.380 nan 0.000 0.446 75 A N 0.357 123.239 122.820 0.104 0.000 1.878 75 A HA 0.037 4.357 4.320 0.000 0.000 0.213 75 A C 1.996 179.589 177.584 0.015 0.000 1.192 75 A CA 1.092 53.161 52.037 0.053 0.000 0.619 75 A CB -0.070 18.958 19.000 0.047 0.000 0.837 75 A HN 0.025 nan 8.150 nan 0.000 0.446 76 K N -0.414 119.991 120.400 0.009 0.000 2.418 76 K HA 0.094 4.414 4.320 0.000 0.000 0.195 76 K C -0.267 176.221 176.600 -0.187 0.000 1.035 76 K CA 0.517 56.773 56.287 -0.052 0.000 1.003 76 K CB -0.240 32.258 32.500 -0.002 0.000 0.793 76 K HN 0.655 nan 8.250 nan 0.000 0.494 77 N N -0.236 118.303 118.700 -0.268 0.000 2.758 77 N HA -0.153 4.587 4.740 0.000 0.000 0.248 77 N C -1.265 173.594 175.510 -1.085 0.000 1.076 77 N CA 0.907 53.476 53.050 -0.800 0.000 0.696 77 N CB -1.399 36.741 38.487 -0.579 0.000 0.979 77 N HN 0.033 nan 8.380 nan 0.000 0.550 78 T N 0.319 114.459 114.554 -0.690 0.000 2.863 78 T HA 0.652 5.002 4.350 0.000 0.000 0.285 78 T C -0.575 173.883 174.700 -0.403 0.000 1.009 78 T CA -0.612 61.148 62.100 -0.568 0.000 0.989 78 T CB 2.314 70.919 68.868 -0.439 0.000 1.004 78 T HN 0.159 nan 8.240 nan 0.000 0.455 79 L N 2.741 123.751 121.223 -0.354 0.000 2.334 79 L HA 0.741 5.081 4.340 0.000 0.000 0.273 79 L C -1.821 174.927 176.870 -0.202 0.000 1.013 79 L CA -0.642 54.181 54.840 -0.029 0.000 0.816 79 L CB 1.018 43.187 42.059 0.184 0.000 1.278 79 L HN 0.632 nan 8.230 nan 0.000 0.431 80 Y N 4.159 124.704 120.300 0.408 0.000 2.545 80 Y HA 0.721 5.271 4.550 0.000 0.000 0.348 80 Y C -0.402 175.613 175.900 0.192 0.000 1.002 80 Y CA -0.734 57.532 58.100 0.278 0.000 1.039 80 Y CB 1.949 40.486 38.460 0.129 0.000 1.271 80 Y HN 0.634 nan 8.280 nan 0.000 0.467 81 L N 1.089 122.305 121.223 -0.011 0.000 2.311 81 L HA 0.794 5.134 4.340 0.000 0.000 0.245 81 L C -2.050 174.621 176.870 -0.331 0.000 1.181 81 L CA -0.846 53.772 54.840 -0.371 0.000 1.167 81 L CB 2.058 43.394 42.059 -1.205 0.000 1.646 81 L HN 0.465 nan 8.230 nan 0.000 0.491 82 L N 0.774 122.039 121.223 0.070 0.000 2.731 82 L HA 0.417 4.757 4.340 0.000 0.000 0.256 82 L C -1.235 175.687 176.870 0.087 0.000 0.947 82 L CA -0.552 54.351 54.840 0.105 0.000 0.914 82 L CB 2.046 44.137 42.059 0.052 0.000 1.470 82 L HN 0.657 nan 8.230 nan 0.000 0.421 83 K N 0.075 120.539 120.400 0.106 0.000 2.295 83 K HA 0.535 4.855 4.320 0.000 0.000 0.239 83 K C 0.713 177.365 176.600 0.087 0.000 0.991 83 K CA -0.732 55.601 56.287 0.077 0.000 0.845 83 K CB 2.035 34.572 32.500 0.063 0.000 1.197 83 K HN 0.452 nan 8.250 nan 0.000 0.441 84 S N 1.152 116.894 115.700 0.070 0.000 2.440 84 S HA -0.139 4.331 4.470 0.000 0.000 0.238 84 S C 0.963 175.618 174.600 0.093 0.000 1.010 84 S CA 1.366 59.613 58.200 0.078 0.000 0.972 84 S CB -0.237 62.998 63.200 0.057 0.000 0.774 84 S HN 0.537 nan 8.310 nan 0.000 0.501 85 E N 0.905 121.157 120.200 0.085 0.000 2.482 85 E HA -0.024 4.326 4.350 0.000 0.000 0.196 85 E C 0.704 177.378 176.600 0.123 0.000 1.047 85 E CA 0.454 56.906 56.400 0.086 0.000 0.869 85 E CB 0.003 29.737 29.700 0.058 0.000 0.836 85 E HN 0.383 nan 8.360 nan 0.000 0.520 86 D N 0.833 121.335 120.400 0.169 0.000 2.349 86 D HA -0.016 4.624 4.640 0.000 0.000 0.215 86 D C 0.057 176.556 176.300 0.331 0.000 1.016 86 D CA 0.425 54.596 54.000 0.286 0.000 0.870 86 D CB 0.196 41.209 40.800 0.355 0.000 0.917 86 D HN -0.020 nan 8.370 nan 0.000 0.524 87 T N 1.658 116.346 114.554 0.224 0.000 2.793 87 T HA 0.391 4.741 4.350 0.000 0.000 0.289 87 T C 0.234 175.074 174.700 0.233 0.000 0.956 87 T CA 0.144 62.373 62.100 0.215 0.000 1.177 87 T CB 0.597 69.564 68.868 0.165 0.000 0.897 87 T HN 0.160 nan 8.240 nan 0.000 0.533 88 A N 3.983 126.987 122.820 0.307 0.000 2.490 88 A HA 0.644 4.964 4.320 0.000 0.000 0.292 88 A C -1.081 176.655 177.584 0.254 0.000 1.047 88 A CA -1.011 51.149 52.037 0.205 0.000 0.632 88 A CB 0.935 19.962 19.000 0.045 0.000 1.323 88 A HN 0.764 nan 8.150 nan 0.000 0.448 89 M N 1.051 120.706 119.600 0.091 0.000 2.144 89 M HA 0.670 5.150 4.480 0.000 0.000 0.356 89 M C -1.935 174.349 176.300 -0.028 0.000 1.217 89 M CA 0.033 55.355 55.300 0.038 0.000 1.087 89 M CB 0.285 32.834 32.600 -0.086 0.000 1.609 89 M HN 0.519 nan 8.290 nan 0.000 0.467 90 Y N 4.954 125.223 120.300 -0.051 0.000 2.335 90 Y HA 0.407 4.957 4.550 0.000 0.000 0.339 90 Y C -1.240 174.736 175.900 0.126 0.000 0.987 90 Y CA -0.326 57.851 58.100 0.129 0.000 1.140 90 Y CB 0.621 39.186 38.460 0.175 0.000 1.173 90 Y HN 0.539 nan 8.280 nan 0.000 0.486 91 Y N 1.548 122.081 120.300 0.388 0.000 2.361 91 Y HA 0.412 4.962 4.550 0.000 0.000 0.332 91 Y C 0.140 176.045 175.900 0.008 0.000 1.101 91 Y CA -0.804 57.452 58.100 0.261 0.000 1.137 91 Y CB 1.321 39.996 38.460 0.358 0.000 1.207 91 Y HN 0.602 nan 8.280 nan 0.000 0.463 92 c N 3.786 122.320 118.600 -0.110 0.000 2.307 92 c HA 0.915 5.485 4.570 0.000 0.000 0.340 92 c C -0.098 173.736 174.090 -0.426 0.000 1.275 92 c CA -0.269 55.639 56.329 -0.701 0.000 1.811 92 c CB -1.648 40.429 42.510 -0.721 0.000 2.372 92 c HN 0.859 nan 8.230 nan 0.000 0.531 93 A N 6.263 128.741 122.820 -0.569 0.000 2.498 93 A HA 0.830 5.150 4.320 0.000 0.000 0.298 93 A C -0.787 176.554 177.584 -0.406 0.000 1.075 93 A CA -0.702 50.971 52.037 -0.607 0.000 0.714 93 A CB 1.129 19.355 19.000 -1.291 0.000 1.299 93 A HN 0.964 nan 8.150 nan 0.000 0.407 94 R N 0.414 120.736 120.500 -0.295 0.000 2.536 94 R HA 0.544 4.884 4.340 0.000 0.000 0.279 94 R C -0.980 175.229 176.300 -0.152 0.000 1.001 94 R CA -0.422 55.551 56.100 -0.212 0.000 1.027 94 R CB 0.724 30.853 30.300 -0.286 0.000 1.096 94 R HN 0.930 nan 8.270 nan 0.000 0.502 95 H N 0.645 119.716 119.070 0.002 0.000 2.472 95 H HA 0.058 4.614 4.556 0.000 0.000 0.338 95 H C 0.333 175.700 175.328 0.065 0.000 1.133 95 H CA -0.688 55.342 56.048 -0.029 0.000 1.216 95 H CB 2.027 31.765 29.762 -0.040 0.000 1.497 95 H HN 0.604 nan 8.280 nan 0.000 0.500 96 E N 2.084 122.386 120.200 0.170 0.000 2.358 96 E HA -0.109 4.241 4.350 0.000 0.000 0.195 96 E C -0.211 176.532 176.600 0.238 0.000 1.010 96 E CA 0.597 57.119 56.400 0.203 0.000 0.856 96 E CB 0.246 30.000 29.700 0.089 0.000 0.795 96 E HN 0.675 nan 8.360 nan 0.000 0.504 97 D N -2.484 117.990 120.400 0.124 0.000 2.437 97 D HA 0.275 4.915 4.640 0.000 0.000 0.259 97 D C 1.116 177.435 176.300 0.032 0.000 1.118 97 D CA 0.233 54.248 54.000 0.024 0.000 1.017 97 D CB 1.251 42.006 40.800 -0.076 0.000 1.120 97 D HN -0.055 nan 8.370 nan 0.000 0.541 98 G N 0.064 108.842 108.800 -0.037 0.000 2.464 98 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 98 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 98 G C 1.251 176.175 174.900 0.041 0.000 1.138 98 G CA 0.240 45.320 45.100 -0.032 0.000 0.793 98 G HN 0.508 nan 8.290 nan 0.000 0.539 99 N N -1.112 117.601 118.700 0.021 0.000 2.322 99 N HA 0.229 4.969 4.740 0.000 0.000 0.181 99 N C -0.725 174.762 175.510 -0.039 0.000 1.088 99 N CA -0.136 52.950 53.050 0.061 0.000 0.885 99 N CB 0.356 38.846 38.487 0.004 0.000 1.013 99 N HN 0.187 nan 8.380 nan 0.000 0.472 100 F N -0.138 119.830 119.950 0.029 0.000 2.507 100 F HA 0.268 4.795 4.527 0.000 0.000 0.328 100 F C 0.230 175.991 175.800 -0.066 0.000 1.136 100 F CA -1.055 56.873 58.000 -0.121 0.000 0.930 100 F CB 1.669 40.415 39.000 -0.422 0.000 1.166 100 F HN -0.047 nan 8.300 nan 0.000 0.436 101 D N 0.647 121.056 120.400 0.015 0.000 2.338 101 D HA 0.020 4.660 4.640 0.000 0.000 0.208 101 D C -0.328 175.728 176.300 -0.406 0.000 0.997 101 D CA 0.711 54.616 54.000 -0.158 0.000 0.880 101 D CB 0.002 40.685 40.800 -0.195 0.000 0.980 101 D HN 0.345 nan 8.370 nan 0.000 0.509 102 Y N -1.157 119.112 120.300 -0.052 0.000 2.462 102 Y HA 0.489 5.039 4.550 0.000 0.000 0.346 102 Y C -1.009 174.843 175.900 -0.080 0.000 0.976 102 Y CA -1.208 56.889 58.100 -0.003 0.000 1.044 102 Y CB 1.658 40.018 38.460 -0.167 0.000 1.230 102 Y HN -0.230 nan 8.280 nan 0.000 0.455 103 W N 0.807 122.131 121.300 0.040 0.000 2.844 103 W HA 0.708 5.369 4.660 0.000 0.000 0.340 103 W C 0.265 176.820 176.519 0.059 0.000 1.093 103 W CA -1.313 56.029 57.345 -0.004 0.000 1.212 103 W CB 1.373 30.772 29.460 -0.102 0.000 1.422 103 W HN 0.691 nan 8.180 nan 0.000 0.515 104 G N 0.673 109.653 108.800 0.299 0.000 2.535 104 G HA2 0.156 4.116 3.960 0.000 0.000 0.282 104 G HA3 0.156 4.116 3.960 0.000 0.000 0.282 104 G C 0.422 175.499 174.900 0.295 0.000 1.350 104 G CA -0.275 44.956 45.100 0.218 0.000 1.039 104 G HN 0.420 nan 8.290 nan 0.000 0.509 105 Q N -0.473 119.442 119.800 0.191 0.000 2.311 105 Q HA 0.161 4.501 4.340 0.000 0.000 0.203 105 Q C 1.299 177.378 176.000 0.132 0.000 0.954 105 Q CA 0.999 56.905 55.803 0.171 0.000 0.885 105 Q CB -0.112 28.682 28.738 0.093 0.000 0.963 105 Q HN 1.171 nan 8.270 nan 0.000 0.471 106 G N 0.534 109.373 108.800 0.066 0.000 2.785 106 G HA2 -0.167 3.793 3.960 0.000 0.000 0.686 106 G HA3 -0.167 3.793 3.960 0.000 0.000 0.686 106 G C -0.714 174.142 174.900 -0.073 0.000 1.155 106 G CA -0.024 44.962 45.100 -0.190 0.000 0.760 106 G HN 0.130 nan 8.290 nan 0.000 0.624 107 T N -0.007 114.542 114.554 -0.007 0.000 2.863 107 T HA 0.764 5.114 4.350 0.000 0.000 0.285 107 T C 0.348 175.069 174.700 0.036 0.000 1.009 107 T CA 0.648 62.764 62.100 0.028 0.000 0.989 107 T CB 1.659 70.570 68.868 0.071 0.000 1.004 107 T HN 1.771 nan 8.240 nan 0.000 0.455 108 T N 4.485 119.047 114.554 0.012 0.000 2.795 108 T HA 0.633 4.983 4.350 0.000 0.000 0.282 108 T C -0.703 174.009 174.700 0.020 0.000 0.980 108 T CA -0.762 61.363 62.100 0.041 0.000 1.012 108 T CB 0.745 69.621 68.868 0.014 0.000 0.936 108 T HN 0.507 nan 8.240 nan 0.000 0.457 109 L N 4.487 125.746 121.223 0.060 0.000 2.317 109 L HA 0.781 5.121 4.340 0.000 0.000 0.281 109 L C -0.518 176.387 176.870 0.059 0.000 1.024 109 L CA 0.084 54.917 54.840 -0.011 0.000 0.810 109 L CB 2.130 44.095 42.059 -0.157 0.000 1.240 109 L HN 0.758 nan 8.230 nan 0.000 0.427 110 T N 4.506 119.083 114.554 0.039 0.000 2.890 110 T HA 0.504 4.854 4.350 0.000 0.000 0.295 110 T C -0.955 173.811 174.700 0.110 0.000 0.993 110 T CA -0.359 61.797 62.100 0.092 0.000 0.979 110 T CB 1.256 70.163 68.868 0.066 0.000 0.967 110 T HN 0.358 nan 8.240 nan 0.000 0.441 111 V N 3.337 123.327 119.914 0.127 0.000 2.350 111 V HA 0.816 4.936 4.120 0.000 0.000 0.276 111 V C 0.140 176.317 176.094 0.138 0.000 1.028 111 V CA -0.307 62.059 62.300 0.111 0.000 0.860 111 V CB 1.145 33.021 31.823 0.090 0.000 0.990 111 V HN 0.923 nan 8.190 nan 0.000 0.453 112 S N 3.070 118.855 115.700 0.142 0.000 2.587 112 S HA 0.393 4.863 4.470 0.000 0.000 0.269 112 S C 0.457 175.091 174.600 0.056 0.000 1.154 112 S CA -0.127 58.141 58.200 0.113 0.000 0.824 112 S CB 2.209 65.541 63.200 0.219 0.000 1.118 112 S HN 0.507 nan 8.310 nan 0.000 0.462 113 S N 1.135 116.823 115.700 -0.021 0.000 2.548 113 S HA 0.396 4.866 4.470 0.000 0.000 0.215 113 S C 0.792 175.335 174.600 -0.094 0.000 0.976 113 S CA 0.293 58.471 58.200 -0.038 0.000 0.908 113 S CB -0.054 63.119 63.200 -0.046 0.000 0.781 113 S HN 0.982 nan 8.310 nan 0.000 0.519 114 A N 2.262 124.947 122.820 -0.225 0.000 2.498 114 A HA 0.267 4.587 4.320 0.000 0.000 0.239 114 A C 0.263 177.743 177.584 -0.174 0.000 1.068 114 A CA 0.122 51.897 52.037 -0.437 0.000 0.766 114 A CB 0.202 18.426 19.000 -1.293 0.000 1.003 114 A HN 0.354 nan 8.150 nan 0.000 0.497 115 K N 1.256 121.599 120.400 -0.094 0.000 2.118 115 K HA 0.354 4.674 4.320 0.000 0.000 0.267 115 K C -0.187 176.544 176.600 0.219 0.000 0.991 115 K CA -0.324 56.005 56.287 0.070 0.000 0.916 115 K CB 0.990 33.511 32.500 0.035 0.000 1.041 115 K HN 0.678 nan 8.250 nan 0.000 0.455 116 T N 1.755 116.464 114.554 0.258 0.000 2.867 116 T HA 0.023 4.373 4.350 0.000 0.000 0.297 116 T C 0.094 174.951 174.700 0.261 0.000 0.989 116 T CA 0.461 62.749 62.100 0.313 0.000 1.159 116 T CB 0.333 69.321 68.868 0.200 0.000 0.928 116 T HN 0.502 nan 8.240 nan 0.000 0.538 117 T N 5.338 120.087 114.554 0.325 0.000 3.071 117 T HA 0.462 4.812 4.350 0.000 0.000 0.311 117 T C -2.838 171.983 174.700 0.202 0.000 1.042 117 T CA -1.858 60.373 62.100 0.219 0.000 1.028 117 T CB 1.511 70.471 68.868 0.152 0.000 1.068 117 T HN 0.245 nan 8.240 nan 0.000 0.451 118 P HA 0.335 nan 4.420 nan 0.000 0.272 118 P C -2.767 174.533 177.300 0.001 0.000 1.223 118 P CA -1.312 61.853 63.100 0.107 0.000 0.784 118 P CB 0.053 31.823 31.700 0.116 0.000 0.923 119 P HA 0.158 nan 4.420 nan 0.000 0.284 119 P C -0.616 176.621 177.300 -0.105 0.000 1.258 119 P CA -0.353 62.723 63.100 -0.039 0.000 0.824 119 P CB 0.750 32.388 31.700 -0.104 0.000 1.038 120 S N 0.674 116.280 115.700 -0.158 0.000 2.452 120 S HA 0.298 4.768 4.470 0.000 0.000 0.284 120 S C 0.132 174.390 174.600 -0.569 0.000 1.171 120 S CA -0.571 57.415 58.200 -0.356 0.000 1.064 120 S CB 0.411 63.369 63.200 -0.405 0.000 0.967 120 S HN 0.197 nan 8.310 nan 0.000 0.484 121 V N 5.043 124.671 119.914 -0.477 0.000 2.383 121 V HA 0.363 4.483 4.120 0.000 0.000 0.275 121 V C -0.967 174.908 176.094 -0.365 0.000 1.036 121 V CA -0.502 61.576 62.300 -0.370 0.000 0.889 121 V CB 0.117 31.820 31.823 -0.200 0.000 0.985 121 V HN 0.817 nan 8.190 nan 0.000 0.459 122 Y N 6.293 126.606 120.300 0.021 0.000 2.364 122 Y HA 0.481 5.031 4.550 0.000 0.000 0.340 122 Y C -2.124 173.804 175.900 0.047 0.000 0.975 122 Y CA -2.777 55.344 58.100 0.035 0.000 1.089 122 Y CB 2.455 40.940 38.460 0.041 0.000 1.192 122 Y HN 0.442 nan 8.280 nan 0.000 0.454 123 P HA 0.198 nan 4.420 nan 0.000 0.279 123 P C -1.032 176.370 177.300 0.169 0.000 1.239 123 P CA -0.178 63.027 63.100 0.175 0.000 0.789 123 P CB 1.622 33.419 31.700 0.161 0.000 0.933 124 L N 2.639 123.959 121.223 0.162 0.000 2.301 124 L HA 0.592 4.933 4.340 0.000 0.000 0.278 124 L C 0.495 177.408 176.870 0.070 0.000 1.022 124 L CA -0.702 54.206 54.840 0.114 0.000 0.854 124 L CB 1.319 43.445 42.059 0.111 0.000 1.226 124 L HN 0.377 nan 8.230 nan 0.000 0.429 125 A N 4.527 127.396 122.820 0.081 0.000 2.325 125 A HA 0.873 5.194 4.320 0.000 0.000 0.333 125 A C -2.191 175.433 177.584 0.067 0.000 1.155 125 A CA -1.415 50.672 52.037 0.083 0.000 0.814 125 A CB 0.485 19.613 19.000 0.213 0.000 1.206 125 A HN 0.473 nan 8.150 nan 0.000 0.482 135 M N 1.083 120.687 119.600 0.006 0.000 2.591 135 M HA 0.819 5.299 4.480 0.000 0.000 0.306 135 M C -0.730 175.562 176.300 -0.013 0.000 1.190 135 M CA -1.032 54.268 55.300 -0.000 0.000 0.889 135 M CB 1.685 34.273 32.600 -0.020 0.000 1.728 135 M HN 0.660 nan 8.290 nan 0.000 0.458 136 V N 1.098 120.998 119.914 -0.023 0.000 2.863 136 V HA 0.628 4.748 4.120 0.000 0.000 0.307 136 V C -0.554 175.445 176.094 -0.157 0.000 1.061 136 V CA 0.197 62.457 62.300 -0.067 0.000 1.024 136 V CB 2.000 33.796 31.823 -0.046 0.000 1.049 136 V HN 1.025 nan 8.190 nan 0.000 0.471 137 T N 7.037 121.487 114.554 -0.173 0.000 2.812 137 T HA 0.634 4.984 4.350 0.000 0.000 0.282 137 T C -0.627 173.914 174.700 -0.265 0.000 0.990 137 T CA -0.175 61.805 62.100 -0.200 0.000 0.960 137 T CB 0.977 69.784 68.868 -0.103 0.000 0.948 137 T HN 0.555 nan 8.240 nan 0.000 0.438 138 L N 1.763 122.773 121.223 -0.354 0.000 2.301 138 L HA 0.960 5.300 4.340 0.000 0.000 0.264 138 L C 0.633 177.394 176.870 -0.181 0.000 1.016 138 L CA -0.920 53.722 54.840 -0.331 0.000 0.821 138 L CB 2.119 43.872 42.059 -0.510 0.000 1.346 138 L HN 0.778 nan 8.230 nan 0.000 0.429 139 G N -0.843 107.982 108.800 0.041 0.000 2.766 139 G HA2 0.616 4.576 3.960 0.000 0.000 0.288 139 G HA3 0.616 4.576 3.960 0.000 0.000 0.288 139 G C -2.185 172.973 174.900 0.430 0.000 1.408 139 G CA -0.386 44.865 45.100 0.251 0.000 0.852 139 G HN 0.610 nan 8.290 nan 0.000 0.487 140 c N -0.284 118.565 118.600 0.415 0.000 2.686 140 c HA 0.717 5.287 4.570 0.000 0.000 0.318 140 c C -1.189 173.009 174.090 0.180 0.000 1.160 140 c CA -0.637 55.830 56.329 0.231 0.000 1.396 140 c CB 0.856 43.374 42.510 0.014 0.000 1.924 140 c HN 0.767 nan 8.230 nan 0.000 0.471 141 L N 5.985 127.298 121.223 0.149 0.000 2.319 141 L HA 0.722 5.062 4.340 0.000 0.000 0.281 141 L C -0.744 176.172 176.870 0.075 0.000 1.005 141 L CA 0.027 54.961 54.840 0.156 0.000 0.828 141 L CB 1.518 43.716 42.059 0.232 0.000 1.227 141 L HN 0.482 nan 8.230 nan 0.000 0.415 142 V N 5.489 125.446 119.914 0.072 0.000 2.318 142 V HA 0.461 4.581 4.120 0.000 0.000 0.271 142 V C 0.005 176.184 176.094 0.141 0.000 1.030 142 V CA -0.629 61.684 62.300 0.020 0.000 0.844 142 V CB 0.947 32.753 31.823 -0.027 0.000 1.015 142 V HN 0.732 nan 8.190 nan 0.000 0.460 143 K N 3.349 123.793 120.400 0.073 0.000 2.270 143 K HA 0.632 4.952 4.320 0.000 0.000 0.255 143 K C 0.607 177.279 176.600 0.120 0.000 0.936 143 K CA 0.068 56.434 56.287 0.131 0.000 0.809 143 K CB 1.644 34.242 32.500 0.163 0.000 1.131 143 K HN 0.936 nan 8.250 nan 0.000 0.427 144 G N 3.618 112.479 108.800 0.101 0.000 2.324 144 G HA2 -0.270 3.690 3.960 0.000 0.000 0.292 144 G HA3 -0.270 3.690 3.960 0.000 0.000 0.292 144 G C -0.761 174.192 174.900 0.088 0.000 1.079 144 G CA 0.898 46.029 45.100 0.051 0.000 1.026 144 G HN 0.631 nan 8.290 nan 0.000 0.506 145 Y N -2.045 118.282 120.300 0.045 0.000 2.602 145 Y HA 0.905 5.455 4.550 -0.000 0.000 0.330 145 Y C -0.360 175.677 175.900 0.229 0.000 1.114 145 Y CA -3.128 54.948 58.100 -0.042 0.000 1.182 145 Y CB 1.477 39.712 38.460 -0.376 0.000 1.305 145 Y HN 0.552 nan 8.280 nan 0.000 0.502 146 F N 2.066 122.117 119.950 0.168 0.000 2.680 146 F HA 0.483 5.010 4.527 -0.000 0.000 0.315 146 F C -2.988 173.042 175.800 0.384 0.000 1.099 146 F CA -1.617 56.546 58.000 0.271 0.000 1.033 146 F CB 1.909 41.001 39.000 0.153 0.000 1.285 146 F HN 0.463 nan 8.300 nan 0.000 0.457 147 P HA 0.276 nan 4.420 nan 0.000 0.346 147 P C -0.970 176.227 177.300 -0.172 0.000 1.306 147 P CA -0.059 62.535 63.100 -0.844 0.000 0.778 147 P CB 1.235 32.413 31.700 -0.871 0.000 1.710 148 E N -0.185 119.795 120.200 -0.367 0.000 2.314 148 E HA 0.342 4.692 4.350 0.000 0.000 0.262 148 E C -1.732 174.808 176.600 -0.100 0.000 1.093 148 E CA -1.277 54.995 56.400 -0.212 0.000 0.908 148 E CB 0.121 29.587 29.700 -0.390 0.000 1.091 148 E HN 0.440 nan 8.360 nan 0.000 0.425 149 P HA 0.412 nan 4.420 nan 0.000 0.317 149 P C -1.120 176.148 177.300 -0.054 0.000 1.301 149 P CA -0.586 62.477 63.100 -0.063 0.000 0.799 149 P CB 1.380 33.036 31.700 -0.074 0.000 1.344 150 V N -1.040 118.782 119.914 -0.154 0.000 2.808 150 V HA 0.378 4.498 4.120 0.000 0.000 0.308 150 V C -0.903 175.089 176.094 -0.169 0.000 1.099 150 V CA -0.296 61.857 62.300 -0.244 0.000 0.920 150 V CB 2.279 33.710 31.823 -0.653 0.000 1.014 150 V HN 0.610 nan 8.190 nan 0.000 0.425 151 T N 5.474 119.943 114.554 -0.142 0.000 2.758 151 T HA 0.588 4.938 4.350 0.000 0.000 0.285 151 T C -0.602 174.016 174.700 -0.137 0.000 0.981 151 T CA -0.255 61.777 62.100 -0.113 0.000 0.965 151 T CB 1.252 70.066 68.868 -0.089 0.000 0.927 151 T HN 0.438 nan 8.240 nan 0.000 0.448 152 V N 4.767 124.605 119.914 -0.127 0.000 2.409 152 V HA 0.712 4.832 4.120 0.000 0.000 0.291 152 V C 0.444 176.440 176.094 -0.162 0.000 1.020 152 V CA -0.697 61.495 62.300 -0.179 0.000 0.848 152 V CB 1.541 33.272 31.823 -0.154 0.000 0.990 152 V HN 1.108 nan 8.190 nan 0.000 0.430 153 T N 0.443 114.845 114.554 -0.253 0.000 2.865 153 T HA 0.729 5.079 4.350 0.000 0.000 0.294 153 T C -1.502 172.987 174.700 -0.353 0.000 1.119 153 T CA -0.792 61.218 62.100 -0.151 0.000 1.007 153 T CB 1.893 70.723 68.868 -0.064 0.000 1.225 153 T HN 0.404 nan 8.240 nan 0.000 0.515 154 W N 0.915 122.200 121.300 -0.025 0.000 2.600 154 W HA 0.567 5.227 4.660 0.000 0.000 0.325 154 W C -0.003 176.510 176.519 -0.010 0.000 1.034 154 W CA -0.449 56.885 57.345 -0.018 0.000 1.226 154 W CB 0.909 30.354 29.460 -0.027 0.000 1.379 154 W HN 0.821 nan 8.180 nan 0.000 0.466 155 N N 1.799 120.605 118.700 0.178 0.000 2.721 155 N HA -0.234 4.506 4.740 0.000 0.000 0.249 155 N C 0.035 175.583 175.510 0.064 0.000 1.072 155 N CA 1.639 54.758 53.050 0.115 0.000 0.710 155 N CB -1.744 36.822 38.487 0.131 0.000 0.993 155 N HN 0.532 nan 8.380 nan 0.000 0.547 156 S N -2.281 113.435 115.700 0.026 0.000 3.631 156 S HA -0.104 4.366 4.470 0.000 0.000 0.366 156 S C 1.316 175.927 174.600 0.019 0.000 0.993 156 S CA 1.807 60.010 58.200 0.004 0.000 1.167 156 S CB -1.604 61.596 63.200 0.001 0.000 0.909 156 S HN 1.610 nan 8.310 nan 0.000 0.478 157 G N -0.810 108.015 108.800 0.041 0.000 2.179 157 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 157 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 157 G C 0.826 175.755 174.900 0.049 0.000 0.977 157 G CA 0.681 45.807 45.100 0.044 0.000 0.641 157 G HN 0.824 nan 8.290 nan 0.000 0.533 158 S N -0.894 114.842 115.700 0.060 0.000 2.436 158 S HA 0.209 4.679 4.470 0.000 0.000 0.228 158 S C 0.807 175.438 174.600 0.052 0.000 1.014 158 S CA 0.587 58.817 58.200 0.050 0.000 0.950 158 S CB 0.084 63.316 63.200 0.052 0.000 0.784 158 S HN 0.297 nan 8.310 nan 0.000 0.504 159 L N 1.873 123.146 121.223 0.083 0.000 2.288 159 L HA 0.395 4.735 4.340 0.000 0.000 0.283 159 L C 0.774 177.667 176.870 0.039 0.000 1.072 159 L CA 0.169 55.041 54.840 0.053 0.000 0.862 159 L CB 0.769 42.872 42.059 0.074 0.000 1.245 159 L HN -0.012 nan 8.230 nan 0.000 0.432 160 S N -0.362 115.337 115.700 -0.002 0.000 2.510 160 S HA 0.153 4.623 4.470 0.000 0.000 0.230 160 S C 0.791 175.351 174.600 -0.067 0.000 1.066 160 S CA -0.050 58.140 58.200 -0.017 0.000 0.941 160 S CB 0.297 63.489 63.200 -0.013 0.000 0.829 160 S HN 0.579 nan 8.310 nan 0.000 0.530 161 S N 0.635 116.289 115.700 -0.076 0.000 2.564 161 S HA 0.460 4.930 4.470 0.000 0.000 0.278 161 S C 1.168 175.671 174.600 -0.161 0.000 1.333 161 S CA 0.365 58.501 58.200 -0.106 0.000 1.048 161 S CB 0.808 63.962 63.200 -0.077 0.000 0.900 161 S HN 0.762 nan 8.310 nan 0.000 0.505 162 G N 1.211 109.885 108.800 -0.211 0.000 2.148 162 G HA2 -0.219 3.741 3.960 0.000 0.000 0.254 162 G HA3 -0.219 3.741 3.960 0.000 0.000 0.254 162 G C -0.030 174.643 174.900 -0.378 0.000 0.981 162 G CA 0.018 44.957 45.100 -0.269 0.000 0.670 162 G HN 0.680 nan 8.290 nan 0.000 0.528 163 V N 1.860 121.539 119.914 -0.391 0.000 2.472 163 V HA 0.622 4.742 4.120 0.000 0.000 0.290 163 V C -0.029 175.796 176.094 -0.448 0.000 1.037 163 V CA -0.808 61.284 62.300 -0.347 0.000 0.908 163 V CB 1.641 33.375 31.823 -0.149 0.000 0.985 163 V HN 0.344 nan 8.190 nan 0.000 0.454 164 H N 2.076 121.062 119.070 -0.140 0.000 2.823 164 H HA 0.412 4.968 4.556 -0.000 0.000 0.332 164 H C -0.587 174.497 175.328 -0.406 0.000 0.980 164 H CA -0.378 55.483 56.048 -0.313 0.000 1.286 164 H CB 2.030 31.561 29.762 -0.385 0.000 1.541 164 H HN 0.541 nan 8.280 nan 0.000 0.521 165 T N 5.310 119.713 114.554 -0.252 0.000 2.788 165 T HA 0.302 4.652 4.350 0.000 0.000 0.296 165 T C 0.157 174.688 174.700 -0.281 0.000 1.009 165 T CA -0.542 61.468 62.100 -0.151 0.000 0.949 165 T CB -0.070 68.800 68.868 0.004 0.000 0.946 165 T HN 0.165 nan 8.240 nan 0.000 0.453 166 F N 3.713 123.731 119.950 0.113 0.000 2.429 166 F HA 0.379 4.906 4.527 -0.000 0.000 0.348 166 F C -1.713 174.139 175.800 0.087 0.000 1.109 166 F CA -2.619 55.433 58.000 0.087 0.000 1.232 166 F CB -0.267 38.780 39.000 0.077 0.000 1.157 166 F HN 0.317 nan 8.300 nan 0.000 0.564 167 P HA 0.086 nan 4.420 nan 0.000 0.264 167 P C -0.681 176.738 177.300 0.199 0.000 1.183 167 P CA -0.101 63.097 63.100 0.163 0.000 0.763 167 P CB 0.405 32.187 31.700 0.136 0.000 0.807 168 A N 3.138 126.072 122.820 0.190 0.000 2.483 168 A HA 0.320 4.640 4.320 0.000 0.000 0.238 168 A C -0.182 177.559 177.584 0.262 0.000 1.070 168 A CA 0.026 52.213 52.037 0.250 0.000 0.770 168 A CB 0.078 19.230 19.000 0.254 0.000 1.008 168 A HN 0.387 nan 8.150 nan 0.000 0.497 169 V N 3.478 123.540 119.914 0.247 0.000 2.444 169 V HA 0.237 4.357 4.120 0.000 0.000 0.294 169 V C 0.135 176.287 176.094 0.098 0.000 1.022 169 V CA -0.485 61.915 62.300 0.167 0.000 0.850 169 V CB 1.484 33.366 31.823 0.098 0.000 0.992 169 V HN 0.820 nan 8.190 nan 0.000 0.426 170 L N 4.178 125.399 121.223 -0.004 0.000 2.500 170 L HA 0.116 4.456 4.340 0.000 0.000 0.272 170 L C 0.975 177.731 176.870 -0.189 0.000 1.149 170 L CA 0.304 54.948 54.840 -0.326 0.000 0.897 170 L CB 1.183 43.026 42.059 -0.359 0.000 1.178 170 L HN 0.850 nan 8.230 nan 0.000 0.473 171 Q N 2.602 122.281 119.800 -0.201 0.000 2.843 171 Q HA 0.010 4.350 4.340 0.000 0.000 0.326 171 Q C 1.269 177.191 176.000 -0.131 0.000 1.140 171 Q CA 1.375 57.106 55.803 -0.120 0.000 0.606 171 Q CB 0.268 28.948 28.738 -0.097 0.000 4.882 171 Q HN 0.713 nan 8.270 nan 0.000 0.366 172 S N -0.474 115.158 115.700 -0.113 0.000 2.387 172 S HA 0.022 4.492 4.470 0.000 0.000 0.221 172 S C 0.808 175.318 174.600 -0.150 0.000 1.041 172 S CA 0.991 59.126 58.200 -0.108 0.000 0.959 172 S CB -0.014 63.139 63.200 -0.079 0.000 0.843 172 S HN 0.555 nan 8.310 nan 0.000 0.488 173 D N -0.117 120.179 120.400 -0.174 0.000 2.602 173 D HA 0.308 4.948 4.640 0.000 0.000 0.284 173 D C 0.172 176.282 176.300 -0.317 0.000 1.065 173 D CA 0.331 54.186 54.000 -0.242 0.000 0.923 173 D CB 0.483 41.171 40.800 -0.187 0.000 1.373 173 D HN 0.221 nan 8.370 nan 0.000 0.492 174 L N -0.077 121.017 121.223 -0.214 0.000 2.286 174 L HA 0.435 4.775 4.340 0.000 0.000 0.265 174 L C -0.456 176.267 176.870 -0.245 0.000 1.012 174 L CA -1.133 53.618 54.840 -0.149 0.000 0.818 174 L CB 1.080 43.101 42.059 -0.062 0.000 1.337 174 L HN -0.160 nan 8.230 nan 0.000 0.438 175 Y N -0.517 119.603 120.300 -0.301 0.000 2.374 175 Y HA 0.550 5.100 4.550 -0.000 0.000 0.322 175 Y C 0.569 176.191 175.900 -0.463 0.000 1.275 175 Y CA -0.155 57.652 58.100 -0.489 0.000 1.307 175 Y CB 1.837 39.728 38.460 -0.948 0.000 1.282 175 Y HN 0.525 nan 8.280 nan 0.000 0.509 176 T N 2.438 117.006 114.554 0.022 0.000 3.012 176 T HA 0.623 4.973 4.350 0.000 0.000 0.330 176 T C -1.900 172.947 174.700 0.246 0.000 1.321 176 T CA -0.702 61.498 62.100 0.167 0.000 1.067 176 T CB 0.580 69.510 68.868 0.103 0.000 1.235 176 T HN 0.666 nan 8.240 nan 0.000 0.479 177 L N 1.170 122.568 121.223 0.291 0.000 2.502 177 L HA 1.049 5.389 4.340 0.000 0.000 0.253 177 L C -0.731 176.272 176.870 0.221 0.000 1.070 177 L CA -0.792 54.201 54.840 0.254 0.000 0.871 177 L CB 1.471 43.697 42.059 0.279 0.000 1.487 177 L HN 0.836 nan 8.230 nan 0.000 0.408 178 S N -0.769 115.094 115.700 0.270 0.000 2.588 178 S HA 0.911 5.381 4.470 0.000 0.000 0.275 178 S C -0.793 174.084 174.600 0.461 0.000 1.130 178 S CA -0.390 57.984 58.200 0.289 0.000 0.855 178 S CB 1.454 64.769 63.200 0.191 0.000 1.116 178 S HN 1.146 nan 8.310 nan 0.000 0.472 179 S N 0.590 116.546 115.700 0.428 0.000 2.540 179 S HA 0.817 5.287 4.470 0.000 0.000 0.275 179 S C -1.098 173.827 174.600 0.542 0.000 1.123 179 S CA -0.384 58.105 58.200 0.482 0.000 0.907 179 S CB 1.339 64.798 63.200 0.432 0.000 1.081 179 S HN 1.492 nan 8.310 nan 0.000 0.476 180 S N 2.312 118.252 115.700 0.400 0.000 2.548 180 S HA 0.852 5.322 4.470 0.000 0.000 0.286 180 S C -1.086 173.390 174.600 -0.205 0.000 1.098 180 S CA -0.730 57.558 58.200 0.146 0.000 0.930 180 S CB 1.532 64.864 63.200 0.220 0.000 1.070 180 S HN 1.023 nan 8.310 nan 0.000 0.480 181 V N 2.152 121.709 119.914 -0.595 0.000 2.789 181 V HA 0.874 4.994 4.120 0.000 0.000 0.311 181 V C -0.684 175.110 176.094 -0.500 0.000 1.073 181 V CA 0.048 61.901 62.300 -0.745 0.000 0.921 181 V CB 2.214 33.165 31.823 -1.454 0.000 1.009 181 V HN 1.375 nan 8.190 nan 0.000 0.426 182 T N 3.622 117.969 114.554 -0.345 0.000 2.841 182 T HA 0.835 5.185 4.350 0.000 0.000 0.283 182 T C -0.658 173.919 174.700 -0.205 0.000 1.000 182 T CA -0.244 61.712 62.100 -0.241 0.000 0.977 182 T CB 1.380 70.163 68.868 -0.140 0.000 0.979 182 T HN 1.601 nan 8.240 nan 0.000 0.446 183 V N -0.538 119.276 119.914 -0.167 0.000 3.078 183 V HA 0.821 4.941 4.120 0.000 0.000 0.311 183 V C -3.158 172.915 176.094 -0.035 0.000 1.138 183 V CA -3.245 58.998 62.300 -0.096 0.000 1.007 183 V CB 1.377 33.153 31.823 -0.078 0.000 1.045 183 V HN 0.685 nan 8.190 nan 0.000 0.432 184 P HA 0.104 nan 4.420 nan 0.000 0.267 184 P C 0.847 178.181 177.300 0.056 0.000 1.201 184 P CA 0.506 63.617 63.100 0.019 0.000 0.775 184 P CB 0.666 32.379 31.700 0.020 0.000 0.854 185 S N 1.051 116.787 115.700 0.060 0.000 2.428 185 S HA -0.101 4.369 4.470 0.000 0.000 0.230 185 S C 1.759 176.419 174.600 0.099 0.000 1.014 185 S CA 1.454 59.712 58.200 0.096 0.000 0.957 185 S CB -0.718 62.526 63.200 0.073 0.000 0.784 185 S HN 0.613 nan 8.310 nan 0.000 0.499 186 S N 0.459 116.198 115.700 0.066 0.000 2.515 186 S HA -0.062 4.408 4.470 0.000 0.000 0.231 186 S C 1.615 176.252 174.600 0.061 0.000 0.987 186 S CA 1.254 59.484 58.200 0.050 0.000 0.936 186 S CB -0.678 62.542 63.200 0.033 0.000 0.766 186 S HN 0.651 nan 8.310 nan 0.000 0.528 187 T N -3.968 110.644 114.554 0.096 0.000 3.069 187 T HA 0.312 4.662 4.350 0.000 0.000 0.252 187 T C -0.436 174.390 174.700 0.210 0.000 1.053 187 T CA -0.687 61.482 62.100 0.115 0.000 0.964 187 T CB -0.434 68.494 68.868 0.100 0.000 1.005 187 T HN 0.571 nan 8.240 nan 0.000 0.532 188 W N 2.039 123.339 121.300 0.000 0.000 3.425 188 W HA 0.487 5.148 4.660 0.002 0.000 0.318 188 W C -2.628 173.896 176.519 0.007 0.000 1.201 188 W CA -1.915 55.434 57.345 0.006 0.000 1.212 188 W CB 1.827 31.288 29.460 0.001 0.000 1.355 188 W HN -0.224 nan 8.180 nan 0.000 0.515 189 P HA 0.014 nan 4.420 nan 0.000 0.255 189 P C 0.876 177.893 177.300 -0.473 0.000 1.427 189 P CA 0.565 62.898 63.100 -1.277 0.000 0.863 189 P CB 0.044 30.828 31.700 -1.526 0.000 1.444 190 S N -1.485 114.084 115.700 -0.218 0.000 2.447 190 S HA -0.059 4.411 4.470 0.000 0.000 0.233 190 S C 0.749 175.319 174.600 -0.049 0.000 1.006 190 S CA 0.575 58.712 58.200 -0.106 0.000 0.957 190 S CB -0.359 62.812 63.200 -0.048 0.000 0.773 190 S HN 0.134 nan 8.310 nan 0.000 0.507 191 E N 1.729 121.927 120.200 -0.003 0.000 2.238 191 E HA 0.466 4.816 4.350 0.000 0.000 0.267 191 E C -0.699 175.972 176.600 0.119 0.000 0.887 191 E CA -0.424 56.012 56.400 0.060 0.000 0.769 191 E CB 1.847 31.604 29.700 0.094 0.000 1.187 191 E HN 0.332 nan 8.360 nan 0.000 0.416 192 T N -0.452 114.171 114.554 0.116 0.000 2.907 192 T HA 0.470 4.820 4.350 0.000 0.000 0.298 192 T C -0.062 174.784 174.700 0.243 0.000 1.017 192 T CA -0.746 61.459 62.100 0.176 0.000 1.118 192 T CB 0.745 69.684 68.868 0.119 0.000 0.948 192 T HN 0.125 nan 8.240 nan 0.000 0.531 193 V N 3.554 123.671 119.914 0.337 0.000 2.325 193 V HA 0.353 4.473 4.120 0.000 0.000 0.280 193 V C 0.277 176.562 176.094 0.319 0.000 1.016 193 V CA -0.685 61.800 62.300 0.307 0.000 0.818 193 V CB 1.221 33.189 31.823 0.241 0.000 1.019 193 V HN 1.134 nan 8.190 nan 0.000 0.434 194 T N 3.537 118.244 114.554 0.254 0.000 2.928 194 T HA 0.422 4.772 4.350 0.000 0.000 0.284 194 T C -0.271 174.477 174.700 0.080 0.000 1.008 194 T CA -0.290 61.904 62.100 0.157 0.000 1.057 194 T CB 1.487 70.400 68.868 0.075 0.000 1.018 194 T HN 0.816 nan 8.240 nan 0.000 0.493 195 c N 3.797 122.283 118.600 -0.189 0.000 2.345 195 c HA 0.733 5.303 4.570 0.000 0.000 0.323 195 c C -0.825 173.003 174.090 -0.436 0.000 1.276 195 c CA -0.942 54.956 56.329 -0.720 0.000 1.543 195 c CB -0.920 40.903 42.510 -1.145 0.000 2.211 195 c HN 0.946 nan 8.230 nan 0.000 0.493 196 N N 3.476 121.922 118.700 -0.425 0.000 2.372 196 N HA 0.683 5.424 4.740 0.000 0.000 0.291 196 N C -1.325 174.026 175.510 -0.265 0.000 1.024 196 N CA -0.630 52.265 53.050 -0.259 0.000 0.873 196 N CB 1.974 40.360 38.487 -0.169 0.000 1.206 196 N HN 0.529 nan 8.380 nan 0.000 0.486 197 V N 0.614 120.404 119.914 -0.207 0.000 2.483 197 V HA 0.812 4.932 4.120 0.000 0.000 0.297 197 V C -0.527 175.482 176.094 -0.142 0.000 1.027 197 V CA -0.858 61.326 62.300 -0.194 0.000 0.855 197 V CB 1.309 33.005 31.823 -0.210 0.000 0.995 197 V HN 0.867 nan 8.190 nan 0.000 0.424 198 A N 2.905 125.648 122.820 -0.128 0.000 2.318 198 A HA 0.740 5.060 4.320 0.000 0.000 0.317 198 A C -0.895 176.653 177.584 -0.059 0.000 1.159 198 A CA -0.449 51.537 52.037 -0.085 0.000 0.799 198 A CB 0.653 19.604 19.000 -0.082 0.000 1.194 198 A HN 1.009 nan 8.150 nan 0.000 0.479 199 H N 4.995 123.975 119.070 -0.151 0.000 2.530 199 H HA 0.383 4.939 4.556 0.000 0.000 0.246 199 H C -1.957 173.314 175.328 -0.094 0.000 1.346 199 H CA -2.132 53.823 56.048 -0.156 0.000 1.424 199 H CB 1.106 30.777 29.762 -0.151 0.000 1.445 199 H HN 0.371 nan 8.280 nan 0.000 0.511 200 P HA -0.253 nan 4.420 nan 0.000 0.217 200 P C 1.271 178.379 177.300 -0.320 0.000 1.148 200 P CA 1.723 64.686 63.100 -0.229 0.000 0.834 200 P CB 0.217 31.822 31.700 -0.160 0.000 0.783 201 A N 0.787 123.265 122.820 -0.571 0.000 1.940 201 A HA -0.151 4.169 4.320 0.000 0.000 0.219 201 A C 2.208 179.605 177.584 -0.312 0.000 1.176 201 A CA 2.375 54.139 52.037 -0.456 0.000 0.631 201 A CB -1.248 17.447 19.000 -0.508 0.000 0.814 201 A HN 0.445 nan 8.150 nan 0.000 0.446 202 S N -2.467 113.016 115.700 -0.362 0.000 2.568 202 S HA 0.314 4.784 4.470 0.000 0.000 0.232 202 S C 0.524 175.095 174.600 -0.048 0.000 0.975 202 S CA 0.724 58.885 58.200 -0.064 0.000 0.949 202 S CB -0.208 63.085 63.200 0.156 0.000 0.829 202 S HN 0.721 nan 8.310 nan 0.000 0.479 203 S N 0.934 116.574 115.700 -0.101 0.000 3.533 203 S HA -0.138 4.332 4.470 0.000 0.000 0.347 203 S C 0.193 174.774 174.600 -0.032 0.000 1.101 203 S CA 1.138 59.300 58.200 -0.063 0.000 1.009 203 S CB -2.257 60.917 63.200 -0.043 0.000 0.916 203 S HN 0.799 nan 8.310 nan 0.000 0.496 204 T N 1.935 116.481 114.554 -0.013 0.000 2.895 204 T HA 0.596 4.946 4.350 0.000 0.000 0.283 204 T C -0.128 174.566 174.700 -0.010 0.000 1.014 204 T CA -0.604 61.501 62.100 0.008 0.000 1.037 204 T CB 1.521 70.420 68.868 0.051 0.000 1.006 204 T HN 0.043 nan 8.240 nan 0.000 0.468 205 K N 2.904 123.289 120.400 -0.026 0.000 2.695 205 K HA 0.419 4.739 4.320 0.000 0.000 0.255 205 K C -1.701 174.868 176.600 -0.051 0.000 1.016 205 K CA -0.388 55.871 56.287 -0.046 0.000 0.928 205 K CB 1.431 33.904 32.500 -0.046 0.000 1.235 205 K HN 0.441 nan 8.250 nan 0.000 0.467 206 V N 3.057 122.929 119.914 -0.071 0.000 2.630 206 V HA 0.463 4.583 4.120 0.000 0.000 0.305 206 V C -0.359 175.681 176.094 -0.089 0.000 1.046 206 V CA -0.695 61.560 62.300 -0.074 0.000 0.934 206 V CB 1.840 33.611 31.823 -0.086 0.000 1.003 206 V HN 0.581 nan 8.190 nan 0.000 0.451 207 D N 3.320 123.679 120.400 -0.068 0.000 2.462 207 D HA 0.359 4.999 4.640 0.000 0.000 0.245 207 D C -0.601 175.670 176.300 -0.048 0.000 1.122 207 D CA -0.549 53.409 54.000 -0.069 0.000 0.864 207 D CB 2.191 42.966 40.800 -0.042 0.000 1.098 207 D HN 0.316 nan 8.370 nan 0.000 0.541 208 K N 1.836 122.197 120.400 -0.065 0.000 2.307 208 K HA 0.241 4.561 4.320 0.000 0.000 0.263 208 K C -0.497 176.117 176.600 0.024 0.000 0.973 208 K CA -0.696 55.581 56.287 -0.017 0.000 0.846 208 K CB 1.332 33.817 32.500 -0.025 0.000 1.100 208 K HN 0.072 nan 8.250 nan 0.000 0.438 209 K N 4.879 125.320 120.400 0.068 0.000 2.249 209 K HA 0.247 4.567 4.320 0.000 0.000 0.280 209 K C -0.348 176.359 176.600 0.177 0.000 1.033 209 K CA -0.545 55.816 56.287 0.124 0.000 0.946 209 K CB 0.549 33.115 32.500 0.110 0.000 1.005 209 K HN 0.530 nan 8.250 nan 0.000 0.469 210 I N 6.908 127.634 120.570 0.260 0.000 2.260 210 I HA 0.061 4.231 4.170 0.000 0.000 0.297 210 I C 0.041 176.431 176.117 0.456 0.000 1.143 210 I CA -0.416 61.073 61.300 0.316 0.000 1.271 210 I CB -0.152 38.019 38.000 0.284 0.000 1.461 210 I HN 0.335 nan 8.210 nan 0.000 0.530 211 V N 5.420 125.531 119.914 0.328 0.000 2.539 211 V HA 0.603 4.723 4.120 0.000 0.000 0.292 211 V C -2.414 173.860 176.094 0.299 0.000 1.045 211 V CA -2.285 60.176 62.300 0.268 0.000 0.945 211 V CB 0.990 32.892 31.823 0.132 0.000 0.993 211 V HN 0.420 nan 8.190 nan 0.000 0.464 212 P HA 0.258 nan 4.420 nan 0.000 0.267 212 P C 0.015 177.381 177.300 0.109 0.000 1.205 212 P CA -0.261 62.936 63.100 0.162 0.000 0.765 212 P CB 0.386 32.005 31.700 -0.135 0.000 0.828 213 R N 0.000 120.579 120.500 0.132 0.000 2.786 213 R HA 0.000 4.340 4.340 0.000 0.000 0.208 213 R CA 0.000 56.151 56.100 0.085 0.000 0.921 213 R CB 0.000 30.350 30.300 0.084 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535