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 2o5n_1_A DATA FIRST_RESID 2 DATA SEQUENCE VVRPEVNRTG TVDIcQGPXE LIFSVSRTSS GATGERISLK NTLSIVSXEN DATA SEQUENCE GGKPGTYEWS FPANESWPEI QFLLQNREFV SKYYADVVQT PGELVVEYRc DATA SEQUENCE PVPQFNcTIT HRWKGETIXS FDGAIQTIRS VTSEYTTKNE DTLVKYIRGL DATA SEQUENCE NVTLLTDNAK SIEHRWTEIc KKLKDADRPD DNQYTLEDDI LEDDIEXDIV DATA SEQUENCE QcQXTTQVPL KYHXTVWSAG RDSRAIALSA XXXXXIEVAS YLPVNRSQIL DATA SEQUENCE NTTcEITSSS GWTVRLRFSE EXVAAS 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.097 176.094 0.004 0.000 1.182 2 V CA 0.000 62.308 62.300 0.014 0.000 1.235 2 V CB 0.000 31.829 31.823 0.011 0.000 1.184 3 V N 4.278 124.210 119.914 0.031 0.000 2.925 3 V HA 0.798 4.917 4.120 -0.000 0.000 0.311 3 V C -0.593 175.506 176.094 0.008 0.000 1.104 3 V CA -1.225 61.075 62.300 0.000 0.000 0.954 3 V CB 2.285 34.101 31.823 -0.012 0.000 1.022 3 V HN 0.970 nan 8.190 nan 0.000 0.427 4 R N 3.888 124.361 120.500 -0.044 0.000 2.254 4 R HA 0.434 4.774 4.340 -0.000 0.000 0.318 4 R C -2.566 173.633 176.300 -0.168 0.000 1.031 4 R CA -2.566 53.489 56.100 -0.074 0.000 0.905 4 R CB 0.726 30.989 30.300 -0.062 0.000 1.050 4 R HN 0.433 nan 8.270 nan 0.000 0.456 5 P HA 0.117 nan 4.420 nan 0.000 0.271 5 P C -0.891 176.251 177.300 -0.263 0.000 1.218 5 P CA -0.292 62.531 63.100 -0.462 0.000 0.780 5 P CB 0.758 32.007 31.700 -0.752 0.000 0.901 6 E N 1.098 121.168 120.200 -0.217 0.000 2.073 6 E HA 0.297 4.647 4.350 -0.000 0.000 0.269 6 E C -0.736 175.794 176.600 -0.117 0.000 0.917 6 E CA -0.641 55.680 56.400 -0.132 0.000 0.757 6 E CB 0.956 30.606 29.700 -0.083 0.000 1.111 6 E HN 0.086 nan 8.360 nan 0.000 0.410 7 V N 3.707 123.550 119.914 -0.118 0.000 2.320 7 V HA 0.190 4.310 4.120 -0.000 0.000 0.265 7 V C 0.015 176.094 176.094 -0.025 0.000 1.048 7 V CA -0.929 61.310 62.300 -0.101 0.000 0.865 7 V CB 0.451 32.163 31.823 -0.184 0.000 1.043 7 V HN 0.517 nan 8.190 nan 0.000 0.474 8 N N 4.792 123.514 118.700 0.037 0.000 2.406 8 N HA 0.297 5.037 4.740 -0.000 0.000 0.251 8 N C 0.866 176.438 175.510 0.104 0.000 1.069 8 N CA 0.055 53.139 53.050 0.056 0.000 0.947 8 N CB 1.403 39.925 38.487 0.059 0.000 1.111 8 N HN 0.634 nan 8.380 nan 0.000 0.497 9 R N 1.765 122.309 120.500 0.073 0.000 2.334 9 R HA 0.082 4.422 4.340 -0.000 0.000 0.216 9 R C 0.979 177.326 176.300 0.077 0.000 0.905 9 R CA 0.645 56.804 56.100 0.098 0.000 1.064 9 R CB -1.468 28.867 30.300 0.058 0.000 1.046 9 R HN 0.748 nan 8.270 nan 0.000 0.508 10 T N -2.069 112.519 114.554 0.055 0.000 2.853 10 T HA 0.413 4.763 4.350 -0.000 0.000 0.298 10 T C 1.187 175.911 174.700 0.040 0.000 0.978 10 T CA 0.693 62.816 62.100 0.038 0.000 1.152 10 T CB 0.739 69.621 68.868 0.023 0.000 0.914 10 T HN 1.499 nan 8.240 nan 0.000 0.539 11 G N 2.741 111.559 108.800 0.029 0.000 2.165 11 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.226 11 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.226 11 G C 0.090 175.005 174.900 0.025 0.000 1.035 11 G CA -0.134 44.978 45.100 0.020 0.000 0.744 11 G HN 1.063 nan 8.290 nan 0.000 0.501 12 T N 0.666 115.244 114.554 0.041 0.000 2.851 12 T HA 0.527 4.876 4.350 -0.000 0.000 0.298 12 T C 0.806 175.520 174.700 0.023 0.000 0.977 12 T CA 0.482 62.612 62.100 0.051 0.000 1.126 12 T CB 1.737 70.649 68.868 0.072 0.000 0.916 12 T HN 1.410 nan 8.240 nan 0.000 0.529 13 V N 0.702 120.622 119.914 0.011 0.000 2.919 13 V HA 0.629 4.749 4.120 -0.000 0.000 0.316 13 V C -0.295 175.798 176.094 -0.000 0.000 1.077 13 V CA -1.269 61.029 62.300 -0.004 0.000 0.977 13 V CB 2.052 33.861 31.823 -0.023 0.000 1.039 13 V HN 0.624 nan 8.190 nan 0.000 0.441 14 D N 1.854 122.252 120.400 -0.003 0.000 2.352 14 D HA 0.277 4.917 4.640 -0.000 0.000 0.245 14 D C 1.327 177.621 176.300 -0.011 0.000 1.224 14 D CA -0.243 53.755 54.000 -0.002 0.000 0.879 14 D CB 0.882 41.682 40.800 0.001 0.000 1.057 14 D HN 0.658 nan 8.370 nan 0.000 0.491 15 I N 0.451 121.012 120.570 -0.015 0.000 2.423 15 I HA -0.197 3.973 4.170 -0.000 0.000 0.254 15 I C 1.486 177.598 176.117 -0.007 0.000 1.151 15 I CA 0.631 61.917 61.300 -0.024 0.000 1.421 15 I CB -0.454 37.524 38.000 -0.037 0.000 1.079 15 I HN 0.237 nan 8.210 nan 0.000 0.431 16 c N 1.290 119.893 118.600 0.004 0.000 2.673 16 c HA 0.337 4.906 4.570 -0.000 0.000 0.274 16 c C 1.605 175.702 174.090 0.011 0.000 1.276 16 c CA 0.267 56.607 56.329 0.018 0.000 1.701 16 c CB -2.031 40.498 42.510 0.031 0.000 1.836 16 c HN 0.659 nan 8.230 nan 0.000 0.596 17 Q N 0.723 120.524 119.800 0.001 0.000 2.318 17 Q HA 0.538 4.877 4.340 -0.000 0.000 0.222 17 Q C 0.848 176.843 176.000 -0.009 0.000 1.003 17 Q CA 0.481 56.282 55.803 -0.003 0.000 0.936 17 Q CB -0.380 28.355 28.738 -0.005 0.000 1.204 17 Q HN 1.406 nan 8.270 nan 0.000 0.524 18 G N 0.152 108.945 108.800 -0.011 0.000 2.894 18 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.247 18 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.247 18 G C -1.308 173.578 174.900 -0.023 0.000 1.442 18 G CA -0.216 44.873 45.100 -0.018 0.000 0.897 18 G HN 1.191 nan 8.290 nan 0.000 0.550 22 L N 5.016 126.107 121.223 -0.220 0.000 2.295 22 L HA 0.587 4.927 4.340 -0.000 0.000 0.285 22 L C -0.396 176.342 176.870 -0.219 0.000 1.035 22 L CA -0.795 53.834 54.840 -0.351 0.000 0.806 22 L CB 1.170 42.933 42.059 -0.493 0.000 1.214 22 L HN 0.456 nan 8.230 nan 0.000 0.426 23 I N 3.121 123.507 120.570 -0.305 0.000 2.355 23 I HA 0.294 4.464 4.170 -0.000 0.000 0.288 23 I C -0.818 175.179 176.117 -0.200 0.000 0.999 23 I CA -0.171 61.067 61.300 -0.104 0.000 1.163 23 I CB 1.013 38.990 38.000 -0.039 0.000 1.316 23 I HN 0.304 nan 8.210 nan 0.000 0.454 24 F N 4.234 124.274 119.950 0.151 0.000 2.385 24 F HA 0.428 4.955 4.527 -0.000 0.000 0.360 24 F C 0.385 176.328 175.800 0.238 0.000 1.122 24 F CA -0.355 57.773 58.000 0.212 0.000 1.090 24 F CB 1.358 40.551 39.000 0.322 0.000 1.150 24 F HN 0.323 nan 8.300 nan 0.000 0.472 25 S N 2.815 118.683 115.700 0.279 0.000 2.473 25 S HA 0.776 5.245 4.470 -0.000 0.000 0.307 25 S C -0.779 173.926 174.600 0.175 0.000 1.094 25 S CA -0.837 57.482 58.200 0.197 0.000 1.070 25 S CB 1.914 65.182 63.200 0.113 0.000 1.019 25 S HN 0.288 nan 8.310 nan 0.000 0.480 26 V N 2.755 122.761 119.914 0.154 0.000 2.482 26 V HA 0.718 4.838 4.120 -0.000 0.000 0.295 26 V C -0.250 175.887 176.094 0.072 0.000 1.026 26 V CA -0.637 61.735 62.300 0.121 0.000 0.856 26 V CB 1.391 33.307 31.823 0.156 0.000 1.001 26 V HN 1.003 nan 8.190 nan 0.000 0.424 27 S N 4.553 120.275 115.700 0.037 0.000 2.599 27 S HA 0.943 5.413 4.470 -0.000 0.000 0.287 27 S C -0.817 173.764 174.600 -0.033 0.000 1.105 27 S CA -0.995 57.208 58.200 0.005 0.000 0.899 27 S CB 2.984 66.183 63.200 -0.002 0.000 1.100 27 S HN 0.805 nan 8.310 nan 0.000 0.482 28 R N 0.367 120.832 120.500 -0.059 0.000 2.604 28 R HA 0.588 4.928 4.340 -0.000 0.000 0.270 28 R C -0.902 175.291 176.300 -0.179 0.000 1.052 28 R CA -0.291 55.702 56.100 -0.178 0.000 0.902 28 R CB 1.958 32.081 30.300 -0.295 0.000 1.233 28 R HN 1.044 nan 8.270 nan 0.000 0.455 29 T N -0.683 113.728 114.554 -0.239 0.000 2.919 29 T HA 0.274 4.624 4.350 -0.000 0.000 0.282 29 T C 1.152 175.717 174.700 -0.225 0.000 1.020 29 T CA -0.116 61.906 62.100 -0.131 0.000 0.994 29 T CB 1.514 70.333 68.868 -0.081 0.000 1.180 29 T HN 0.570 nan 8.240 nan 0.000 0.566 30 S N 0.959 116.681 115.700 0.036 0.000 2.368 30 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 30 S C 2.195 176.787 174.600 -0.015 0.000 1.030 30 S CA 1.300 59.562 58.200 0.103 0.000 0.999 30 S CB -1.284 62.034 63.200 0.196 0.000 0.844 30 S HN 0.735 nan 8.310 nan 0.000 0.459 31 S N 1.518 117.200 115.700 -0.031 0.000 2.380 31 S HA 0.105 4.575 4.470 -0.000 0.000 0.229 31 S C 1.790 176.346 174.600 -0.074 0.000 1.043 31 S CA 1.390 59.565 58.200 -0.041 0.000 1.038 31 S CB -1.011 62.166 63.200 -0.039 0.000 0.872 31 S HN 1.219 nan 8.310 nan 0.000 0.456 32 G N 0.332 109.052 108.800 -0.133 0.000 2.164 32 G HA2 0.078 4.038 3.960 -0.000 0.000 0.154 32 G HA3 0.078 4.038 3.960 -0.000 0.000 0.154 32 G C 0.011 174.838 174.900 -0.121 0.000 1.014 32 G CA -0.205 44.806 45.100 -0.148 0.000 0.683 32 G HN 0.874 nan 8.290 nan 0.000 0.500 33 A N 0.793 123.547 122.820 -0.110 0.000 2.488 33 A HA 0.677 4.996 4.320 -0.000 0.000 0.249 33 A C 0.856 178.382 177.584 -0.097 0.000 1.083 33 A CA 1.358 53.345 52.037 -0.084 0.000 0.768 33 A CB 0.158 19.118 19.000 -0.067 0.000 1.017 33 A HN 1.753 nan 8.150 nan 0.000 0.496 34 T N -0.093 114.421 114.554 -0.066 0.000 2.907 34 T HA 0.789 5.139 4.350 -0.000 0.000 0.292 34 T C -0.164 174.522 174.700 -0.024 0.000 1.043 34 T CA -0.104 61.964 62.100 -0.053 0.000 1.003 34 T CB 2.032 70.872 68.868 -0.046 0.000 1.084 34 T HN 1.464 nan 8.240 nan 0.000 0.483 35 G N 0.687 109.483 108.800 -0.007 0.000 2.638 35 G HA2 0.633 4.593 3.960 -0.000 0.000 0.302 35 G HA3 0.633 4.593 3.960 -0.000 0.000 0.302 35 G C -1.804 173.122 174.900 0.042 0.000 1.365 35 G CA -0.869 44.240 45.100 0.015 0.000 0.987 35 G HN 0.671 nan 8.290 nan 0.000 0.495 36 E N 0.496 120.731 120.200 0.058 0.000 2.263 36 E HA 0.559 4.909 4.350 -0.000 0.000 0.268 36 E C -0.441 176.224 176.600 0.107 0.000 0.884 36 E CA -0.594 55.863 56.400 0.096 0.000 0.766 36 E CB 2.435 32.194 29.700 0.099 0.000 1.196 36 E HN 0.486 nan 8.360 nan 0.000 0.416 37 R N 2.470 123.045 120.500 0.124 0.000 2.725 37 R HA 0.656 4.996 4.340 -0.000 0.000 0.277 37 R C -0.640 175.697 176.300 0.062 0.000 0.987 37 R CA -0.814 55.348 56.100 0.104 0.000 0.901 37 R CB 1.987 32.338 30.300 0.085 0.000 1.207 37 R HN 0.438 nan 8.270 nan 0.000 0.463 38 I N 1.200 121.786 120.570 0.027 0.000 2.436 38 I HA 0.389 4.559 4.170 -0.000 0.000 0.289 38 I C -0.344 175.710 176.117 -0.105 0.000 1.010 38 I CA -0.491 60.685 61.300 -0.207 0.000 1.098 38 I CB 2.136 39.961 38.000 -0.292 0.000 1.266 38 I HN 0.518 nan 8.210 nan 0.000 0.434 39 S N 5.521 121.095 115.700 -0.209 0.000 2.671 39 S HA 0.740 5.210 4.470 -0.000 0.000 0.299 39 S C -0.397 174.092 174.600 -0.186 0.000 1.116 39 S CA -0.809 57.342 58.200 -0.081 0.000 0.912 39 S CB 2.160 65.347 63.200 -0.021 0.000 1.130 39 S HN 0.348 nan 8.310 nan 0.000 0.501 40 L N 1.114 122.303 121.223 -0.057 0.000 2.397 40 L HA 0.533 4.872 4.340 -0.000 0.000 0.266 40 L C 2.055 178.893 176.870 -0.054 0.000 1.040 40 L CA -0.612 54.186 54.840 -0.070 0.000 0.800 40 L CB 0.246 42.326 42.059 0.034 0.000 1.324 40 L HN 0.873 nan 8.230 nan 0.000 0.469 41 K N 0.684 121.052 120.400 -0.054 0.000 2.044 41 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 41 K C 1.042 177.616 176.600 -0.043 0.000 1.049 41 K CA 2.335 58.594 56.287 -0.047 0.000 0.927 41 K CB -1.339 31.133 32.500 -0.046 0.000 0.713 41 K HN 0.864 nan 8.250 nan 0.000 0.443 42 N N 0.440 119.113 118.700 -0.045 0.000 2.320 42 N HA 0.120 4.860 4.740 -0.000 0.000 0.237 42 N C -0.062 175.399 175.510 -0.082 0.000 1.129 42 N CA 0.322 53.332 53.050 -0.068 0.000 0.854 42 N CB 0.536 38.977 38.487 -0.077 0.000 1.083 42 N HN 0.544 nan 8.380 nan 0.000 0.504 43 T N -2.849 111.676 114.554 -0.047 0.000 2.906 43 T HA 0.596 4.946 4.350 -0.000 0.000 0.295 43 T C -0.045 174.653 174.700 -0.003 0.000 1.075 43 T CA -0.962 61.120 62.100 -0.030 0.000 1.005 43 T CB 1.352 70.244 68.868 0.041 0.000 1.136 43 T HN -0.028 nan 8.240 nan 0.000 0.498 44 L N 0.914 122.146 121.223 0.015 0.000 2.682 44 L HA 0.462 4.802 4.340 -0.000 0.000 0.209 44 L C 1.305 178.251 176.870 0.127 0.000 1.195 44 L CA -1.062 53.816 54.840 0.064 0.000 0.869 44 L CB 0.272 42.380 42.059 0.081 0.000 1.599 44 L HN 0.779 nan 8.230 nan 0.000 0.518 45 S N -0.498 115.298 115.700 0.160 0.000 2.498 45 S HA 0.178 4.648 4.470 -0.000 0.000 0.281 45 S C 0.824 175.624 174.600 0.333 0.000 1.265 45 S CA -0.245 58.074 58.200 0.199 0.000 1.071 45 S CB 0.009 63.307 63.200 0.163 0.000 0.894 45 S HN 0.403 nan 8.310 nan 0.000 0.491 46 I N 4.794 125.580 120.570 0.360 0.000 2.556 46 I HA 0.131 4.301 4.170 -0.000 0.000 0.251 46 I C -0.025 176.302 176.117 0.350 0.000 1.105 46 I CA 0.344 61.926 61.300 0.469 0.000 1.436 46 I CB 0.218 38.558 38.000 0.566 0.000 1.139 46 I HN 0.348 nan 8.210 nan 0.000 0.438 47 V N 1.484 121.605 119.914 0.345 0.000 2.459 47 V HA 0.469 4.589 4.120 -0.000 0.000 0.295 47 V C -0.287 175.905 176.094 0.163 0.000 1.029 47 V CA -0.363 62.078 62.300 0.235 0.000 0.874 47 V CB 1.500 33.537 31.823 0.357 0.000 0.985 47 V HN 0.372 nan 8.190 nan 0.000 0.438 51 N N 2.709 121.398 118.700 -0.020 0.000 2.702 51 N HA -0.259 4.480 4.740 -0.000 0.000 0.255 51 N C 0.656 176.153 175.510 -0.022 0.000 0.983 51 N CA 1.986 55.021 53.050 -0.025 0.000 0.768 51 N CB -1.312 37.158 38.487 -0.028 0.000 0.918 51 N HN 1.017 nan 8.380 nan 0.000 0.540 52 G N -2.843 105.947 108.800 -0.017 0.000 2.143 52 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.249 52 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.249 52 G C 0.648 175.538 174.900 -0.016 0.000 0.981 52 G CA 0.710 45.802 45.100 -0.014 0.000 0.665 52 G HN 0.883 nan 8.290 nan 0.000 0.528 53 G N -0.653 108.135 108.800 -0.020 0.000 2.553 53 G HA2 0.502 4.462 3.960 -0.000 0.000 0.278 53 G HA3 0.502 4.462 3.960 -0.000 0.000 0.278 53 G C 0.285 175.167 174.900 -0.030 0.000 1.349 53 G CA -0.450 44.634 45.100 -0.026 0.000 1.037 53 G HN 0.261 nan 8.290 nan 0.000 0.508 54 K N 0.418 120.793 120.400 -0.041 0.000 2.258 54 K HA 0.210 4.529 4.320 -0.000 0.000 0.264 54 K C -2.175 174.388 176.600 -0.062 0.000 1.007 54 K CA -1.194 55.061 56.287 -0.054 0.000 0.941 54 K CB 0.794 33.255 32.500 -0.065 0.000 0.966 54 K HN 0.151 nan 8.250 nan 0.000 0.480 55 P HA 0.063 nan 4.420 nan 0.000 0.262 55 P C -0.292 176.941 177.300 -0.112 0.000 1.199 55 P CA 0.056 63.108 63.100 -0.079 0.000 0.763 55 P CB 0.466 32.099 31.700 -0.112 0.000 0.790 56 G N 1.131 109.871 108.800 -0.101 0.000 2.420 56 G HA2 0.609 4.568 3.960 -0.000 0.000 0.331 56 G HA3 0.609 4.568 3.960 -0.000 0.000 0.331 56 G C -0.792 173.997 174.900 -0.186 0.000 1.168 56 G CA -0.272 44.737 45.100 -0.151 0.000 0.936 56 G HN 0.516 nan 8.290 nan 0.000 0.479 57 T N -0.870 113.520 114.554 -0.273 0.000 2.584 57 T HA 0.621 4.971 4.350 -0.000 0.000 0.273 57 T C -1.523 172.824 174.700 -0.588 0.000 0.978 57 T CA -0.465 61.425 62.100 -0.350 0.000 1.159 57 T CB 0.346 69.100 68.868 -0.190 0.000 1.556 57 T HN 0.324 nan 8.240 nan 0.000 0.472 58 Y N 0.004 120.048 120.300 -0.427 0.000 2.567 58 Y HA 0.578 5.128 4.550 -0.000 0.000 0.333 58 Y C 1.712 177.267 175.900 -0.576 0.000 1.106 58 Y CA -0.040 57.737 58.100 -0.538 0.000 1.157 58 Y CB 0.922 38.879 38.460 -0.838 0.000 1.277 58 Y HN 0.800 nan 8.280 nan 0.000 0.490 59 E N 1.426 121.521 120.200 -0.176 0.000 2.347 59 E HA -0.107 4.243 4.350 -0.000 0.000 0.196 59 E C 1.029 177.595 176.600 -0.057 0.000 1.008 59 E CA 1.318 57.666 56.400 -0.087 0.000 0.852 59 E CB -0.743 28.977 29.700 0.032 0.000 0.783 59 E HN 0.776 nan 8.360 nan 0.000 0.505 60 W N -0.932 120.403 121.300 0.059 0.000 3.290 60 W HA 0.527 5.187 4.660 -0.000 0.000 0.287 60 W C 0.634 177.111 176.519 -0.070 0.000 1.288 60 W CA 0.300 57.640 57.345 -0.008 0.000 1.725 60 W CB -0.278 29.179 29.460 -0.005 0.000 1.103 60 W HN 0.221 nan 8.180 nan 0.000 0.670 61 S N 0.067 115.547 115.700 -0.365 0.000 2.715 61 S HA 0.606 5.076 4.470 -0.000 0.000 0.307 61 S C -0.677 173.757 174.600 -0.278 0.000 1.119 61 S CA -0.656 57.324 58.200 -0.367 0.000 0.937 61 S CB 0.738 63.584 63.200 -0.590 0.000 1.150 61 S HN -0.008 nan 8.310 nan 0.000 0.521 62 F N 2.167 122.103 119.950 -0.023 0.000 2.628 62 F HA 0.241 4.768 4.527 -0.000 0.000 0.362 62 F C -1.732 174.053 175.800 -0.025 0.000 1.148 62 F CA -0.937 57.090 58.000 0.046 0.000 1.352 62 F CB -0.480 38.645 39.000 0.208 0.000 1.081 62 F HN 0.355 nan 8.300 nan 0.000 0.605 63 P HA 0.175 nan 4.420 nan 0.000 0.268 63 P C -0.973 176.179 177.300 -0.247 0.000 1.204 63 P CA -0.284 62.782 63.100 -0.057 0.000 0.768 63 P CB 0.530 32.200 31.700 -0.050 0.000 0.842 64 A N 3.362 125.963 122.820 -0.364 0.000 2.454 64 A HA 0.190 4.510 4.320 -0.000 0.000 0.260 64 A C 0.327 177.451 177.584 -0.765 0.000 1.106 64 A CA -0.012 51.616 52.037 -0.681 0.000 0.780 64 A CB -0.516 18.271 19.000 -0.355 0.000 1.044 64 A HN 0.539 nan 8.150 nan 0.000 0.498 65 N N 1.972 119.861 118.700 -1.351 0.000 2.417 65 N HA 0.107 4.847 4.740 -0.000 0.000 0.274 65 N C 0.546 175.718 175.510 -0.565 0.000 0.987 65 N CA -0.269 52.237 53.050 -0.907 0.000 0.912 65 N CB 1.646 39.551 38.487 -0.969 0.000 1.177 65 N HN 0.782 nan 8.380 nan 0.000 0.490 66 E N 1.469 121.511 120.200 -0.262 0.000 2.265 66 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 66 E C 1.153 177.747 176.600 -0.010 0.000 0.996 66 E CA 1.205 57.546 56.400 -0.099 0.000 0.832 66 E CB 0.296 29.956 29.700 -0.066 0.000 0.756 66 E HN 0.674 nan 8.360 nan 0.000 0.491 67 S N -0.733 114.961 115.700 -0.010 0.000 2.527 67 S HA -0.045 4.425 4.470 -0.000 0.000 0.222 67 S C 0.174 174.915 174.600 0.236 0.000 0.985 67 S CA -0.487 57.767 58.200 0.090 0.000 0.921 67 S CB -0.228 63.015 63.200 0.073 0.000 0.772 67 S HN 0.183 nan 8.310 nan 0.000 0.529 68 W N 3.813 125.140 121.300 0.044 0.000 2.343 68 W HA 0.229 4.889 4.660 0.000 0.000 0.337 68 W C -1.681 174.891 176.519 0.088 0.000 1.320 68 W CA -2.264 55.121 57.345 0.067 0.000 1.290 68 W CB -0.348 29.171 29.460 0.099 0.000 1.206 68 W HN 0.184 nan 8.180 nan 0.000 0.565 69 P HA -0.202 nan 4.420 nan 0.000 0.221 69 P C 0.615 178.019 177.300 0.175 0.000 1.145 69 P CA 1.803 64.991 63.100 0.146 0.000 0.795 69 P CB 0.436 32.160 31.700 0.040 0.000 0.775 70 E N -0.254 120.129 120.200 0.306 0.000 2.112 70 E HA -0.020 4.330 4.350 -0.000 0.000 0.190 70 E C 2.140 179.045 176.600 0.507 0.000 0.979 70 E CA 0.694 57.357 56.400 0.439 0.000 0.814 70 E CB -0.784 29.290 29.700 0.623 0.000 0.762 70 E HN 0.269 nan 8.360 nan 0.000 0.460 71 I N 0.866 121.701 120.570 0.442 0.000 2.353 71 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 71 I C 2.126 178.373 176.117 0.216 0.000 1.119 71 I CA 0.708 62.201 61.300 0.321 0.000 1.417 71 I CB -0.119 38.031 38.000 0.250 0.000 1.078 71 I HN 0.041 nan 8.210 nan 0.000 0.421 72 Q N 0.137 120.055 119.800 0.197 0.000 2.181 72 Q HA -0.235 4.105 4.340 -0.000 0.000 0.205 72 Q C 2.139 178.210 176.000 0.119 0.000 0.980 72 Q CA 1.745 57.625 55.803 0.129 0.000 0.862 72 Q CB -0.569 28.236 28.738 0.111 0.000 0.905 72 Q HN 0.464 nan 8.270 nan 0.000 0.429 73 F N 1.121 121.051 119.950 -0.033 0.000 2.102 73 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 73 F C 2.027 177.768 175.800 -0.097 0.000 1.105 73 F CA 1.085 58.991 58.000 -0.157 0.000 1.239 73 F CB -0.339 38.448 39.000 -0.355 0.000 0.991 73 F HN -0.025 nan 8.300 nan 0.000 0.474 74 L N -0.344 120.889 121.223 0.017 0.000 2.042 74 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 74 L C 2.506 179.356 176.870 -0.034 0.000 1.076 74 L CA 1.398 56.237 54.840 -0.001 0.000 0.749 74 L CB -0.953 41.212 42.059 0.176 0.000 0.893 74 L HN 0.223 nan 8.230 nan 0.000 0.432 75 L N -0.826 120.401 121.223 0.007 0.000 2.046 75 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 75 L C 2.712 179.576 176.870 -0.009 0.000 1.077 75 L CA 1.253 56.100 54.840 0.011 0.000 0.747 75 L CB -0.514 41.562 42.059 0.029 0.000 0.896 75 L HN 0.297 nan 8.230 nan 0.000 0.432 76 Q N -0.349 119.421 119.800 -0.049 0.000 2.170 76 Q HA -0.186 4.154 4.340 -0.000 0.000 0.203 76 Q C 1.991 177.964 176.000 -0.044 0.000 0.976 76 Q CA 1.222 56.993 55.803 -0.053 0.000 0.858 76 Q CB -0.130 28.550 28.738 -0.096 0.000 0.907 76 Q HN 0.518 nan 8.270 nan 0.000 0.433 77 N N 0.448 119.062 118.700 -0.143 0.000 2.270 77 N HA -0.118 4.622 4.740 -0.000 0.000 0.181 77 N C 1.695 177.287 175.510 0.137 0.000 1.016 77 N CA 0.660 53.695 53.050 -0.025 0.000 0.870 77 N CB -0.044 38.331 38.487 -0.187 0.000 0.979 77 N HN 0.177 nan 8.380 nan 0.000 0.431 78 R N 1.641 122.179 120.500 0.063 0.000 2.103 78 R HA -0.139 4.201 4.340 -0.000 0.000 0.242 78 R C 1.999 178.346 176.300 0.079 0.000 1.142 78 R CA 1.555 57.693 56.100 0.064 0.000 0.960 78 R CB -0.092 30.228 30.300 0.034 0.000 0.858 78 R HN 0.269 nan 8.270 nan 0.000 0.439 79 E N -0.711 119.545 120.200 0.093 0.000 2.047 79 E HA -0.224 4.125 4.350 -0.000 0.000 0.191 79 E C 1.721 178.416 176.600 0.158 0.000 0.987 79 E CA 1.350 57.812 56.400 0.103 0.000 0.799 79 E CB -0.231 29.526 29.700 0.096 0.000 0.752 79 E HN 0.402 nan 8.360 nan 0.000 0.449 80 F N 0.872 120.865 119.950 0.070 0.000 2.095 80 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 80 F C 2.005 177.913 175.800 0.180 0.000 1.104 80 F CA 1.390 59.472 58.000 0.137 0.000 1.232 80 F CB -0.395 38.685 39.000 0.134 0.000 0.987 80 F HN -0.126 nan 8.300 nan 0.000 0.475 81 V N 0.626 120.616 119.914 0.127 0.000 2.490 81 V HA -0.274 3.845 4.120 -0.000 0.000 0.250 81 V C 2.646 178.713 176.094 -0.045 0.000 1.061 81 V CA 1.841 64.139 62.300 -0.004 0.000 1.064 81 V CB -1.113 30.759 31.823 0.082 0.000 0.670 81 V HN 0.619 nan 8.190 nan 0.000 0.461 82 S N 0.906 116.604 115.700 -0.003 0.000 2.368 82 S HA -0.175 4.295 4.470 -0.000 0.000 0.224 82 S C 2.198 176.809 174.600 0.018 0.000 1.029 82 S CA 1.572 59.774 58.200 0.002 0.000 0.988 82 S CB -0.461 62.739 63.200 -0.001 0.000 0.838 82 S HN 0.586 nan 8.310 nan 0.000 0.462 83 K N 1.253 121.650 120.400 -0.006 0.000 2.001 83 K HA -0.020 4.299 4.320 -0.000 0.000 0.208 83 K C 2.037 178.591 176.600 -0.078 0.000 1.048 83 K CA 1.460 57.749 56.287 0.003 0.000 0.932 83 K CB -1.963 30.568 32.500 0.052 0.000 0.715 83 K HN 0.492 nan 8.250 nan 0.000 0.437 84 Y N 0.120 120.096 120.300 -0.540 0.000 2.002 84 Y HA -0.340 4.210 4.550 -0.000 0.000 0.268 84 Y C 2.214 177.813 175.900 -0.502 0.000 1.177 84 Y CA 1.921 59.392 58.100 -1.048 0.000 1.111 84 Y CB -1.204 36.551 38.460 -1.174 0.000 0.952 84 Y HN 0.440 nan 8.280 nan 0.000 0.491 85 Y N 0.243 120.392 120.300 -0.252 0.000 2.139 85 Y HA -0.296 4.254 4.550 -0.000 0.000 0.282 85 Y C 2.593 178.438 175.900 -0.092 0.000 1.179 85 Y CA 2.450 60.432 58.100 -0.196 0.000 1.161 85 Y CB -0.721 37.647 38.460 -0.153 0.000 0.970 85 Y HN 0.219 nan 8.280 nan 0.000 0.511 86 A N 0.307 123.202 122.820 0.125 0.000 1.902 86 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 86 A C 1.938 179.531 177.584 0.016 0.000 1.181 86 A CA 1.911 54.003 52.037 0.092 0.000 0.623 86 A CB -0.823 18.226 19.000 0.081 0.000 0.818 86 A HN 0.693 nan 8.150 nan 0.000 0.443 87 D N -0.246 120.156 120.400 0.004 0.000 2.120 87 D HA -0.075 4.565 4.640 -0.000 0.000 0.202 87 D C 1.839 178.118 176.300 -0.035 0.000 0.972 87 D CA 1.541 55.546 54.000 0.009 0.000 0.837 87 D CB -0.923 39.918 40.800 0.070 0.000 0.989 87 D HN 0.254 nan 8.370 nan 0.000 0.469 88 V N 0.837 120.716 119.914 -0.059 0.000 2.446 88 V HA -0.030 4.090 4.120 -0.000 0.000 0.244 88 V C 1.267 177.242 176.094 -0.199 0.000 1.039 88 V CA 0.479 62.736 62.300 -0.071 0.000 1.045 88 V CB 0.063 31.918 31.823 0.053 0.000 0.681 88 V HN 0.027 nan 8.190 nan 0.000 0.459 89 V N 1.567 121.263 119.914 -0.364 0.000 2.427 89 V HA 0.139 4.258 4.120 -0.000 0.000 0.268 89 V C 0.692 176.582 176.094 -0.341 0.000 1.046 89 V CA 0.378 62.344 62.300 -0.556 0.000 0.970 89 V CB 0.789 31.929 31.823 -1.139 0.000 1.001 89 V HN 0.534 nan 8.190 nan 0.000 0.476 90 Q N 2.095 121.734 119.800 -0.269 0.000 2.164 90 Q HA 0.195 4.535 4.340 -0.000 0.000 0.226 90 Q C 0.534 176.498 176.000 -0.060 0.000 0.813 90 Q CA 0.001 55.723 55.803 -0.136 0.000 0.978 90 Q CB 1.652 30.311 28.738 -0.131 0.000 1.149 90 Q HN 0.740 nan 8.270 nan 0.000 0.489 91 T N 1.557 116.089 114.554 -0.037 0.000 2.893 91 T HA 0.426 4.776 4.350 -0.000 0.000 0.291 91 T C -2.724 172.160 174.700 0.307 0.000 1.028 91 T CA -2.353 59.818 62.100 0.119 0.000 0.995 91 T CB 1.499 70.458 68.868 0.152 0.000 1.051 91 T HN -0.157 nan 8.240 nan 0.000 0.470 92 P HA 0.503 nan 4.420 nan 0.000 0.267 92 P C 0.001 177.510 177.300 0.349 0.000 1.200 92 P CA 0.273 63.564 63.100 0.318 0.000 0.772 92 P CB 0.513 32.315 31.700 0.169 0.000 0.855 93 G N 0.409 109.327 108.800 0.197 0.000 2.350 93 G HA2 0.082 4.041 3.960 -0.000 0.000 0.304 93 G HA3 0.082 4.041 3.960 -0.000 0.000 0.304 93 G C -1.771 172.919 174.900 -0.350 0.000 1.421 93 G CA -0.789 44.086 45.100 -0.375 0.000 0.934 93 G HN 0.576 nan 8.290 nan 0.000 0.632 94 E N -0.572 119.347 120.200 -0.468 0.000 2.289 94 E HA 0.481 4.830 4.350 -0.000 0.000 0.278 94 E C -0.672 175.825 176.600 -0.171 0.000 1.032 94 E CA -0.676 55.599 56.400 -0.209 0.000 0.854 94 E CB 1.162 30.758 29.700 -0.173 0.000 1.046 94 E HN 0.494 nan 8.360 nan 0.000 0.409 95 L N 5.514 126.818 121.223 0.135 0.000 2.282 95 L HA 0.382 4.722 4.340 -0.000 0.000 0.288 95 L C -1.466 175.422 176.870 0.030 0.000 1.033 95 L CA -0.577 54.355 54.840 0.152 0.000 0.807 95 L CB 1.573 43.749 42.059 0.195 0.000 1.209 95 L HN 0.295 nan 8.230 nan 0.000 0.423 96 V N 5.772 125.692 119.914 0.011 0.000 2.487 96 V HA 0.518 4.637 4.120 -0.000 0.000 0.298 96 V C -0.435 175.657 176.094 -0.004 0.000 1.028 96 V CA -0.744 61.559 62.300 0.006 0.000 0.860 96 V CB 1.769 33.593 31.823 0.003 0.000 0.991 96 V HN 0.514 nan 8.190 nan 0.000 0.427 97 V N 4.189 124.101 119.914 -0.004 0.000 2.398 97 V HA 0.524 4.644 4.120 -0.000 0.000 0.286 97 V C -0.114 175.955 176.094 -0.041 0.000 1.026 97 V CA -0.412 61.831 62.300 -0.095 0.000 0.868 97 V CB 1.622 33.450 31.823 0.009 0.000 0.982 97 V HN 0.991 nan 8.190 nan 0.000 0.443 98 E N 3.899 124.018 120.200 -0.135 0.000 2.241 98 E HA 0.461 4.811 4.350 -0.000 0.000 0.263 98 E C -1.877 174.703 176.600 -0.033 0.000 0.882 98 E CA -0.625 55.787 56.400 0.020 0.000 0.769 98 E CB 1.462 31.188 29.700 0.043 0.000 1.185 98 E HN 0.653 nan 8.360 nan 0.000 0.415 99 Y N 2.889 123.307 120.300 0.197 0.000 2.335 99 Y HA 0.393 4.943 4.550 -0.000 0.000 0.339 99 Y C 0.292 176.332 175.900 0.233 0.000 0.987 99 Y CA -0.892 57.344 58.100 0.228 0.000 1.140 99 Y CB 1.265 39.914 38.460 0.315 0.000 1.173 99 Y HN 0.244 nan 8.280 nan 0.000 0.486 100 R N 3.048 123.707 120.500 0.265 0.000 2.215 100 R HA 0.480 4.820 4.340 -0.000 0.000 0.336 100 R C -1.447 174.946 176.300 0.154 0.000 0.996 100 R CA -0.388 55.813 56.100 0.169 0.000 0.847 100 R CB 0.647 30.995 30.300 0.081 0.000 1.127 100 R HN 0.618 nan 8.270 nan 0.000 0.465 101 c N 5.361 124.050 118.600 0.149 0.000 2.293 101 c HA 0.360 4.929 4.570 -0.000 0.000 0.323 101 c C -2.201 171.803 174.090 -0.144 0.000 1.240 101 c CA -2.140 54.247 56.329 0.096 0.000 1.497 101 c CB 1.196 43.904 42.510 0.330 0.000 2.171 101 c HN 0.551 nan 8.230 nan 0.000 0.465 102 P HA 0.173 nan 4.420 nan 0.000 0.268 102 P C -0.368 176.597 177.300 -0.558 0.000 1.204 102 P CA 0.202 63.144 63.100 -0.264 0.000 0.768 102 P CB 0.607 32.209 31.700 -0.163 0.000 0.842 103 V N 4.157 123.739 119.914 -0.554 0.000 2.628 103 V HA 0.588 4.708 4.120 -0.000 0.000 0.306 103 V C -1.827 174.056 176.094 -0.352 0.000 1.045 103 V CA -2.136 59.720 62.300 -0.739 0.000 0.905 103 V CB 1.777 33.141 31.823 -0.766 0.000 0.997 103 V HN 0.477 nan 8.190 nan 0.000 0.436 104 P HA 0.136 nan 4.420 nan 0.000 0.255 104 P C -0.069 177.213 177.300 -0.030 0.000 1.248 104 P CA 0.394 63.386 63.100 -0.180 0.000 0.807 104 P CB 0.367 32.034 31.700 -0.055 0.000 1.150 105 Q N -0.079 119.654 119.800 -0.113 0.000 2.339 105 Q HA 0.322 4.662 4.340 -0.000 0.000 0.268 105 Q C -0.865 175.057 176.000 -0.130 0.000 1.027 105 Q CA -0.626 55.192 55.803 0.026 0.000 0.759 105 Q CB 0.680 29.429 28.738 0.018 0.000 1.244 105 Q HN -0.123 nan 8.270 nan 0.000 0.464 106 F N 1.294 121.205 119.950 -0.064 0.000 2.544 106 F HA -0.274 4.253 4.527 -0.000 0.000 0.389 106 F C 0.044 175.800 175.800 -0.074 0.000 0.588 106 F CA 0.958 58.905 58.000 -0.089 0.000 1.461 106 F CB -1.660 37.265 39.000 -0.125 0.000 1.995 106 F HN 0.710 nan 8.300 nan 0.000 0.282 107 N N 1.379 120.124 118.700 0.075 0.000 2.605 107 N HA 0.314 5.054 4.740 -0.000 0.000 0.258 107 N C -0.128 175.392 175.510 0.018 0.000 1.156 107 N CA 0.058 53.122 53.050 0.023 0.000 1.008 107 N CB 0.045 38.522 38.487 -0.016 0.000 1.354 107 N HN 0.209 nan 8.380 nan 0.000 0.509 108 c N 0.993 119.632 118.600 0.065 0.000 2.459 108 c HA 0.449 5.019 4.570 -0.000 0.000 0.374 108 c C 1.003 175.121 174.090 0.047 0.000 1.241 108 c CA -0.478 55.914 56.329 0.106 0.000 2.352 108 c CB 0.524 43.178 42.510 0.239 0.000 2.490 108 c HN 0.564 nan 8.230 nan 0.000 0.583 109 T N 2.695 117.282 114.554 0.054 0.000 2.882 109 T HA 0.525 4.875 4.350 -0.000 0.000 0.287 109 T C -0.395 174.342 174.700 0.061 0.000 0.992 109 T CA -0.046 62.070 62.100 0.027 0.000 1.076 109 T CB 0.803 69.682 68.868 0.018 0.000 0.961 109 T HN 0.649 nan 8.240 nan 0.000 0.490 110 I N 1.965 122.558 120.570 0.039 0.000 2.466 110 I HA 0.500 4.670 4.170 -0.000 0.000 0.289 110 I C -0.782 175.341 176.117 0.010 0.000 1.026 110 I CA -0.292 60.955 61.300 -0.089 0.000 1.078 110 I CB 1.604 39.447 38.000 -0.263 0.000 1.249 110 I HN 0.514 nan 8.210 nan 0.000 0.429 111 T N 5.582 120.100 114.554 -0.060 0.000 2.888 111 T HA 0.523 4.873 4.350 -0.000 0.000 0.284 111 T C -0.844 173.826 174.700 -0.051 0.000 1.017 111 T CA -0.416 61.713 62.100 0.048 0.000 1.022 111 T CB 0.952 69.851 68.868 0.052 0.000 1.013 111 T HN 0.471 nan 8.240 nan 0.000 0.465 112 H N 2.348 121.467 119.070 0.083 0.000 2.539 112 H HA 0.452 5.008 4.556 -0.000 0.000 0.332 112 H C -0.182 175.186 175.328 0.068 0.000 1.031 112 H CA -0.719 55.392 56.048 0.106 0.000 1.206 112 H CB 1.677 31.549 29.762 0.183 0.000 1.446 112 H HN 0.261 nan 8.280 nan 0.000 0.496 113 R N 2.269 122.847 120.500 0.130 0.000 2.562 113 R HA 0.177 4.516 4.340 -0.000 0.000 0.298 113 R C -1.021 175.327 176.300 0.081 0.000 0.961 113 R CA -0.783 55.365 56.100 0.079 0.000 0.881 113 R CB 2.594 32.911 30.300 0.028 0.000 1.159 113 R HN 0.589 nan 8.270 nan 0.000 0.450 114 W N 4.970 126.176 121.300 -0.158 0.000 2.471 114 W HA 0.203 4.863 4.660 -0.000 0.000 0.318 114 W C -0.544 175.902 176.519 -0.121 0.000 1.034 114 W CA -0.742 56.469 57.345 -0.223 0.000 1.224 114 W CB 0.846 30.001 29.460 -0.509 0.000 1.335 114 W HN 0.689 nan 8.180 nan 0.000 0.452 115 K N 4.087 123.922 120.400 -0.942 0.000 2.975 115 K HA -0.250 4.070 4.320 -0.000 0.000 0.257 115 K C 0.901 177.322 176.600 -0.298 0.000 1.005 115 K CA 1.193 57.066 56.287 -0.690 0.000 0.738 115 K CB -1.538 30.487 32.500 -0.792 0.000 1.236 115 K HN 1.019 nan 8.250 nan 0.000 0.483 116 G N -0.460 108.224 108.800 -0.194 0.000 2.234 116 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.235 116 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.235 116 G C -0.154 174.724 174.900 -0.036 0.000 0.997 116 G CA 0.449 45.494 45.100 -0.091 0.000 0.623 116 G HN 0.455 nan 8.290 nan 0.000 0.514 117 E N 0.952 121.140 120.200 -0.021 0.000 2.231 117 E HA 0.515 4.865 4.350 -0.000 0.000 0.277 117 E C -0.307 176.329 176.600 0.060 0.000 0.999 117 E CA -0.331 56.089 56.400 0.034 0.000 0.827 117 E CB 1.053 30.794 29.700 0.067 0.000 1.101 117 E HN 0.071 nan 8.360 nan 0.000 0.393 118 T N 3.410 118.005 114.554 0.069 0.000 2.779 118 T HA 0.240 4.590 4.350 -0.000 0.000 0.296 118 T C 0.443 175.203 174.700 0.100 0.000 0.938 118 T CA -0.161 61.992 62.100 0.089 0.000 1.119 118 T CB -0.297 68.621 68.868 0.084 0.000 0.891 118 T HN 0.334 nan 8.240 nan 0.000 0.526 122 F N 1.832 121.839 119.950 0.096 0.000 2.722 122 F HA 0.401 4.928 4.527 -0.000 0.000 0.336 122 F C -0.981 174.857 175.800 0.063 0.000 1.216 122 F CA -0.699 57.345 58.000 0.074 0.000 1.065 122 F CB 1.433 40.485 39.000 0.086 0.000 1.325 122 F HN 0.870 nan 8.300 nan 0.000 0.524 123 D N 2.881 123.094 120.400 -0.311 0.000 2.427 123 D HA 0.298 4.938 4.640 -0.000 0.000 0.224 123 D C 1.424 177.352 176.300 -0.620 0.000 1.157 123 D CA 0.415 54.203 54.000 -0.353 0.000 0.828 123 D CB 0.771 41.485 40.800 -0.143 0.000 0.974 123 D HN 0.908 nan 8.370 nan 0.000 0.498 124 G N -0.591 107.301 108.800 -1.514 0.000 2.257 124 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.267 124 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.267 124 G C 1.073 175.709 174.900 -0.440 0.000 0.984 124 G CA 0.540 44.956 45.100 -1.141 0.000 0.626 124 G HN 0.819 nan 8.290 nan 0.000 0.540 125 A N -0.748 121.900 122.820 -0.287 0.000 1.969 125 A HA 0.751 5.071 4.320 -0.000 0.000 0.205 125 A C 0.843 178.504 177.584 0.128 0.000 1.364 125 A CA 1.067 53.091 52.037 -0.021 0.000 0.756 125 A CB 0.450 19.432 19.000 -0.030 0.000 0.988 125 A HN 0.697 nan 8.150 nan 0.000 0.490 126 I N 1.200 121.846 120.570 0.127 0.000 2.389 126 I HA 0.245 4.415 4.170 -0.000 0.000 0.288 126 I C -0.725 175.622 176.117 0.384 0.000 0.999 126 I CA -0.366 61.059 61.300 0.208 0.000 1.129 126 I CB 1.892 39.958 38.000 0.110 0.000 1.288 126 I HN 0.296 nan 8.210 nan 0.000 0.444 127 Q N 4.463 124.468 119.800 0.342 0.000 2.288 127 Q HA 0.442 4.782 4.340 -0.000 0.000 0.254 127 Q C -0.759 175.317 176.000 0.126 0.000 0.932 127 Q CA -0.191 55.743 55.803 0.219 0.000 0.902 127 Q CB 1.517 30.229 28.738 -0.043 0.000 1.203 127 Q HN 0.545 nan 8.270 nan 0.000 0.415 128 T N 2.911 117.534 114.554 0.116 0.000 2.848 128 T HA 0.556 4.906 4.350 -0.000 0.000 0.285 128 T C -0.455 174.278 174.700 0.055 0.000 0.995 128 T CA -0.538 61.610 62.100 0.080 0.000 0.970 128 T CB 0.669 69.592 68.868 0.092 0.000 0.976 128 T HN 0.362 nan 8.240 nan 0.000 0.441 129 I N 3.083 123.676 120.570 0.037 0.000 2.406 129 I HA 0.451 4.621 4.170 -0.000 0.000 0.290 129 I C 0.266 176.413 176.117 0.050 0.000 0.999 129 I CA -0.902 60.420 61.300 0.035 0.000 1.124 129 I CB 1.488 39.497 38.000 0.014 0.000 1.289 129 I HN 0.293 nan 8.210 nan 0.000 0.441 130 R N 4.073 124.615 120.500 0.069 0.000 2.265 130 R HA 0.409 4.749 4.340 -0.000 0.000 0.319 130 R C -0.546 175.806 176.300 0.086 0.000 1.006 130 R CA -0.587 55.557 56.100 0.073 0.000 0.880 130 R CB 1.458 31.806 30.300 0.080 0.000 1.077 130 R HN 0.503 nan 8.270 nan 0.000 0.454 131 S N 2.376 118.115 115.700 0.064 0.000 3.036 131 S HA 0.112 4.582 4.470 -0.000 0.000 0.301 131 S C 0.782 175.416 174.600 0.057 0.000 1.205 131 S CA -0.497 57.733 58.200 0.049 0.000 0.999 131 S CB 0.186 63.402 63.200 0.026 0.000 1.337 131 S HN 0.599 nan 8.310 nan 0.000 0.515 132 V N 0.104 120.070 119.914 0.086 0.000 3.663 132 V HA 0.163 4.283 4.120 -0.000 0.000 0.353 132 V C 1.103 177.238 176.094 0.067 0.000 1.551 132 V CA -0.388 61.978 62.300 0.110 0.000 1.331 132 V CB -0.750 31.183 31.823 0.182 0.000 1.059 132 V HN 0.475 nan 8.190 nan 0.000 0.502 133 T N 0.849 115.349 114.554 -0.091 0.000 2.665 133 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 133 T C 1.993 176.324 174.700 -0.615 0.000 1.035 133 T CA 2.586 64.395 62.100 -0.486 0.000 1.151 133 T CB -0.290 68.381 68.868 -0.328 0.000 0.862 133 T HN 0.575 nan 8.240 nan 0.000 0.438 134 S N 0.672 116.196 115.700 -0.293 0.000 2.392 134 S HA -0.199 4.271 4.470 -0.000 0.000 0.232 134 S C 2.042 176.530 174.600 -0.188 0.000 1.041 134 S CA 1.437 59.506 58.200 -0.219 0.000 1.026 134 S CB -0.398 62.736 63.200 -0.111 0.000 0.845 134 S HN 0.519 nan 8.310 nan 0.000 0.465 135 E N -0.021 120.122 120.200 -0.095 0.000 2.136 135 E HA -0.210 4.140 4.350 -0.000 0.000 0.202 135 E C 1.503 178.134 176.600 0.052 0.000 1.019 135 E CA 1.935 58.377 56.400 0.070 0.000 0.819 135 E CB -0.097 29.756 29.700 0.255 0.000 0.739 135 E HN 0.937 nan 8.360 nan 0.000 0.458 136 Y N -4.091 116.045 120.300 -0.274 0.000 2.499 136 Y HA 0.480 5.030 4.550 -0.000 0.000 0.253 136 Y C -0.277 175.324 175.900 -0.498 0.000 1.105 136 Y CA -0.367 57.371 58.100 -0.603 0.000 1.240 136 Y CB 0.470 38.004 38.460 -1.544 0.000 1.289 136 Y HN -0.256 nan 8.280 nan 0.000 0.534 137 T N -0.087 114.073 114.554 -0.656 0.000 2.894 137 T HA 0.549 4.899 4.350 -0.000 0.000 0.309 137 T C 0.637 175.142 174.700 -0.325 0.000 1.208 137 T CA -0.036 61.788 62.100 -0.460 0.000 1.016 137 T CB 1.497 70.060 68.868 -0.508 0.000 1.192 137 T HN 0.214 nan 8.240 nan 0.000 0.491 138 T N 0.543 114.970 114.554 -0.213 0.000 3.086 138 T HA 0.294 4.644 4.350 -0.000 0.000 0.250 138 T C 0.666 175.283 174.700 -0.139 0.000 1.074 138 T CA 0.441 62.449 62.100 -0.154 0.000 0.988 138 T CB -0.128 68.676 68.868 -0.106 0.000 0.988 138 T HN 0.275 nan 8.240 nan 0.000 0.530 139 K N 1.854 122.158 120.400 -0.159 0.000 2.087 139 K HA 0.441 4.761 4.320 -0.000 0.000 0.255 139 K C -0.392 176.126 176.600 -0.136 0.000 0.988 139 K CA -0.843 55.371 56.287 -0.122 0.000 0.915 139 K CB 0.773 33.218 32.500 -0.093 0.000 1.043 139 K HN 0.153 nan 8.250 nan 0.000 0.457 140 N N 1.216 119.858 118.700 -0.097 0.000 2.491 140 N HA 0.059 4.799 4.740 -0.000 0.000 0.279 140 N C 0.640 176.105 175.510 -0.075 0.000 1.236 140 N CA -0.330 52.665 53.050 -0.091 0.000 0.982 140 N CB 0.578 39.022 38.487 -0.070 0.000 1.194 140 N HN 0.445 nan 8.380 nan 0.000 0.582 141 E N 0.370 120.531 120.200 -0.065 0.000 2.265 141 E HA -0.167 4.182 4.350 -0.000 0.000 0.196 141 E C 1.004 177.572 176.600 -0.055 0.000 0.996 141 E CA 1.042 57.412 56.400 -0.051 0.000 0.832 141 E CB -0.109 29.565 29.700 -0.043 0.000 0.756 141 E HN 0.543 nan 8.360 nan 0.000 0.491 142 D N -0.571 119.794 120.400 -0.058 0.000 2.144 142 D HA -0.141 4.499 4.640 -0.000 0.000 0.200 142 D C 1.535 177.788 176.300 -0.079 0.000 0.978 142 D CA 1.377 55.336 54.000 -0.068 0.000 0.833 142 D CB -0.801 39.962 40.800 -0.061 0.000 0.961 142 D HN 0.061 nan 8.370 nan 0.000 0.470 143 T N 1.251 115.771 114.554 -0.057 0.000 2.674 143 T HA -0.034 4.316 4.350 -0.000 0.000 0.265 143 T C 2.221 176.912 174.700 -0.014 0.000 1.039 143 T CA 0.823 62.902 62.100 -0.035 0.000 1.150 143 T CB -0.437 68.433 68.868 0.003 0.000 0.864 143 T HN 0.111 nan 8.240 nan 0.000 0.427 144 L N 0.639 121.865 121.223 0.005 0.000 2.081 144 L HA -0.087 4.252 4.340 -0.000 0.000 0.212 144 L C 2.571 179.403 176.870 -0.062 0.000 1.080 144 L CA 0.901 55.759 54.840 0.029 0.000 0.754 144 L CB -0.466 41.609 42.059 0.028 0.000 0.893 144 L HN 0.138 nan 8.230 nan 0.000 0.433 145 V N -0.454 119.393 119.914 -0.111 0.000 3.041 145 V HA -0.186 3.934 4.120 -0.000 0.000 0.260 145 V C 2.296 178.257 176.094 -0.222 0.000 1.105 145 V CA 1.227 63.434 62.300 -0.155 0.000 1.125 145 V CB -0.310 31.437 31.823 -0.127 0.000 0.730 145 V HN 0.397 nan 8.190 nan 0.000 0.479 146 K N -0.664 119.544 120.400 -0.320 0.000 2.152 146 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 146 K C 1.573 177.837 176.600 -0.560 0.000 1.048 146 K CA 1.919 57.894 56.287 -0.519 0.000 0.933 146 K CB -0.177 31.830 32.500 -0.823 0.000 0.721 146 K HN 0.600 nan 8.250 nan 0.000 0.447 147 Y N -0.526 119.653 120.300 -0.201 0.000 2.442 147 Y HA 0.160 4.710 4.550 -0.000 0.000 0.250 147 Y C 1.720 177.634 175.900 0.024 0.000 1.113 147 Y CA -0.490 57.531 58.100 -0.131 0.000 1.273 147 Y CB -0.069 37.882 38.460 -0.848 0.000 1.138 147 Y HN -0.041 nan 8.280 nan 0.000 0.522 148 I N 0.696 121.232 120.570 -0.056 0.000 2.185 148 I HA -0.387 3.783 4.170 -0.000 0.000 0.246 148 I C 1.943 178.130 176.117 0.117 0.000 1.088 148 I CA 1.769 62.990 61.300 -0.132 0.000 1.347 148 I CB 0.037 37.908 38.000 -0.215 0.000 1.041 148 I HN 0.180 nan 8.210 nan 0.000 0.415 149 R N 0.722 121.220 120.500 -0.004 0.000 2.275 149 R HA 0.155 4.495 4.340 -0.000 0.000 0.199 149 R C 1.181 177.599 176.300 0.196 0.000 0.989 149 R CA 0.481 56.608 56.100 0.045 0.000 1.016 149 R CB -0.137 30.068 30.300 -0.158 0.000 0.918 149 R HN 0.608 nan 8.270 nan 0.000 0.473 150 G N 1.448 110.358 108.800 0.183 0.000 2.601 150 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.252 150 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.252 150 G C -0.311 174.403 174.900 -0.309 0.000 1.294 150 G CA -0.608 44.428 45.100 -0.105 0.000 0.912 150 G HN 0.115 nan 8.290 nan 0.000 0.574 151 L N 2.036 123.041 121.223 -0.364 0.000 2.375 151 L HA 0.274 4.614 4.340 -0.000 0.000 0.271 151 L C 1.215 178.109 176.870 0.041 0.000 1.107 151 L CA -0.805 53.900 54.840 -0.225 0.000 0.806 151 L CB 0.885 42.745 42.059 -0.331 0.000 1.146 151 L HN 0.868 nan 8.230 nan 0.000 0.447 152 N N 1.767 120.484 118.700 0.028 0.000 2.353 152 N HA -0.046 4.694 4.740 -0.000 0.000 0.248 152 N C 0.209 175.750 175.510 0.051 0.000 1.240 152 N CA -0.172 52.906 53.050 0.047 0.000 0.862 152 N CB 1.273 39.770 38.487 0.017 0.000 1.086 152 N HN 0.451 nan 8.380 nan 0.000 0.453 153 V N -1.938 117.948 119.914 -0.047 0.000 3.099 153 V HA 0.078 4.198 4.120 -0.000 0.000 0.356 153 V C 1.923 177.822 176.094 -0.324 0.000 1.364 153 V CA 0.230 62.360 62.300 -0.284 0.000 1.229 153 V CB -1.006 30.549 31.823 -0.447 0.000 1.227 153 V HN 0.837 nan 8.190 nan 0.000 0.493 154 T N -1.395 113.057 114.554 -0.170 0.000 2.788 154 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 154 T C 1.739 176.324 174.700 -0.192 0.000 1.044 154 T CA 1.867 63.876 62.100 -0.151 0.000 1.139 154 T CB -0.441 68.381 68.868 -0.077 0.000 0.867 154 T HN 0.435 nan 8.240 nan 0.000 0.454 155 L N 0.760 121.876 121.223 -0.179 0.000 2.043 155 L HA 0.048 4.387 4.340 -0.000 0.000 0.212 155 L C 2.451 179.133 176.870 -0.313 0.000 1.075 155 L CA 1.562 56.298 54.840 -0.174 0.000 0.752 155 L CB -0.604 41.406 42.059 -0.082 0.000 0.891 155 L HN 0.347 nan 8.230 nan 0.000 0.432 156 L N -1.610 119.267 121.223 -0.575 0.000 2.072 156 L HA -0.142 4.198 4.340 -0.000 0.000 0.205 156 L C 2.444 178.829 176.870 -0.809 0.000 1.079 156 L CA 1.579 55.877 54.840 -0.903 0.000 0.752 156 L CB -1.193 39.929 42.059 -1.561 0.000 0.906 156 L HN 0.430 nan 8.230 nan 0.000 0.436 157 T N -4.338 109.867 114.554 -0.581 0.000 2.951 157 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 157 T C 1.397 176.005 174.700 -0.153 0.000 1.073 157 T CA 0.948 62.875 62.100 -0.289 0.000 1.134 157 T CB -0.286 68.481 68.868 -0.169 0.000 0.884 157 T HN 0.148 nan 8.240 nan 0.000 0.479 158 D N 1.902 122.208 120.400 -0.156 0.000 2.219 158 D HA -0.010 4.630 4.640 -0.000 0.000 0.205 158 D C 1.405 177.662 176.300 -0.071 0.000 0.970 158 D CA 0.784 54.730 54.000 -0.089 0.000 0.851 158 D CB -0.174 40.579 40.800 -0.078 0.000 0.943 158 D HN 0.455 nan 8.370 nan 0.000 0.488 159 N N -0.193 118.445 118.700 -0.103 0.000 2.235 159 N HA 0.198 4.938 4.740 -0.000 0.000 0.231 159 N C 1.165 176.650 175.510 -0.040 0.000 1.177 159 N CA 0.035 53.045 53.050 -0.066 0.000 0.874 159 N CB 1.147 39.593 38.487 -0.069 0.000 1.097 159 N HN -0.020 nan 8.380 nan 0.000 0.518 160 A N 1.626 124.432 122.820 -0.023 0.000 1.903 160 A HA -0.192 4.127 4.320 -0.000 0.000 0.219 160 A C 2.276 179.920 177.584 0.100 0.000 1.191 160 A CA 1.382 53.507 52.037 0.146 0.000 0.638 160 A CB -0.087 19.036 19.000 0.205 0.000 0.823 160 A HN 0.039 nan 8.150 nan 0.000 0.451 161 K N -0.544 119.852 120.400 -0.007 0.000 2.044 161 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 161 K C 2.520 178.957 176.600 -0.272 0.000 1.049 161 K CA 1.241 57.439 56.287 -0.148 0.000 0.945 161 K CB -0.602 31.875 32.500 -0.037 0.000 0.724 161 K HN 0.528 nan 8.250 nan 0.000 0.440 162 S N 1.386 117.052 115.700 -0.057 0.000 2.374 162 S HA -0.161 4.309 4.470 -0.000 0.000 0.227 162 S C 2.071 176.638 174.600 -0.055 0.000 1.037 162 S CA 1.203 59.398 58.200 -0.008 0.000 1.024 162 S CB -0.264 62.932 63.200 -0.007 0.000 0.861 162 S HN 0.246 nan 8.310 nan 0.000 0.456 163 I N 1.170 121.736 120.570 -0.008 0.000 2.315 163 I HA -0.114 4.056 4.170 -0.000 0.000 0.248 163 I C 2.774 178.977 176.117 0.143 0.000 1.117 163 I CA 1.590 62.957 61.300 0.113 0.000 1.404 163 I CB -0.397 37.735 38.000 0.220 0.000 1.071 163 I HN 0.484 nan 8.210 nan 0.000 0.419 164 E N 0.799 120.978 120.200 -0.035 0.000 2.031 164 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 164 E C 2.111 178.679 176.600 -0.054 0.000 0.994 164 E CA 1.717 58.057 56.400 -0.099 0.000 0.800 164 E CB -0.090 29.449 29.700 -0.267 0.000 0.752 164 E HN 0.635 nan 8.360 nan 0.000 0.447 165 H N -0.564 118.532 119.070 0.043 0.000 2.457 165 H HA -0.018 4.538 4.556 -0.000 0.000 0.294 165 H C 2.296 177.611 175.328 -0.022 0.000 1.064 165 H CA 1.119 57.175 56.048 0.013 0.000 1.330 165 H CB -0.008 29.747 29.762 -0.012 0.000 1.395 165 H HN 0.040 nan 8.280 nan 0.000 0.541 166 R N 0.359 120.853 120.500 -0.009 0.000 2.075 166 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 166 R C 1.095 177.266 176.300 -0.215 0.000 1.126 166 R CA 1.452 57.401 56.100 -0.251 0.000 0.963 166 R CB -0.145 29.841 30.300 -0.522 0.000 0.858 166 R HN 0.394 nan 8.270 nan 0.000 0.435 167 W N 0.072 121.353 121.300 -0.032 0.000 2.737 167 W HA 0.075 4.735 4.660 -0.000 0.000 0.262 167 W C 2.136 178.695 176.519 0.067 0.000 1.282 167 W CA 0.812 58.174 57.345 0.029 0.000 1.386 167 W CB 0.112 29.569 29.460 -0.004 0.000 1.099 167 W HN 0.065 nan 8.180 nan 0.000 0.621 168 T N -0.232 114.458 114.554 0.226 0.000 2.777 168 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 168 T C 1.380 176.174 174.700 0.156 0.000 1.040 168 T CA 1.509 63.709 62.100 0.167 0.000 1.141 168 T CB -0.247 68.706 68.868 0.142 0.000 0.868 168 T HN 0.188 nan 8.240 nan 0.000 0.444 169 E N 0.546 120.845 120.200 0.165 0.000 2.051 169 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 169 E C 2.163 178.886 176.600 0.205 0.000 0.991 169 E CA 0.888 57.413 56.400 0.208 0.000 0.799 169 E CB -0.251 29.652 29.700 0.338 0.000 0.748 169 E HN 0.458 nan 8.360 nan 0.000 0.449 170 I N 0.455 121.145 120.570 0.201 0.000 2.179 170 I HA -0.332 3.838 4.170 -0.000 0.000 0.242 170 I C 2.737 179.010 176.117 0.260 0.000 1.088 170 I CA 0.631 62.043 61.300 0.187 0.000 1.357 170 I CB -0.296 37.662 38.000 -0.070 0.000 1.051 170 I HN 0.334 nan 8.210 nan 0.000 0.409 171 c N 1.206 119.944 118.600 0.229 0.000 2.413 171 c HA -0.205 4.365 4.570 -0.000 0.000 0.276 171 c C 2.859 176.997 174.090 0.081 0.000 1.248 171 c CA 1.332 57.761 56.329 0.168 0.000 1.742 171 c CB -0.847 41.757 42.510 0.156 0.000 2.017 171 c HN 0.385 nan 8.230 nan 0.000 0.481 172 K N 0.192 120.643 120.400 0.086 0.000 2.097 172 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 172 K C 2.154 178.765 176.600 0.017 0.000 1.050 172 K CA 1.526 57.840 56.287 0.046 0.000 0.938 172 K CB -0.052 32.484 32.500 0.059 0.000 0.718 172 K HN 0.475 nan 8.250 nan 0.000 0.442 173 K N 0.257 120.691 120.400 0.057 0.000 2.097 173 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 173 K C 1.898 178.426 176.600 -0.121 0.000 1.050 173 K CA 0.907 57.238 56.287 0.072 0.000 0.938 173 K CB -0.078 32.553 32.500 0.218 0.000 0.718 173 K HN 0.047 nan 8.250 nan 0.000 0.442 174 L N 1.771 122.846 121.223 -0.247 0.000 2.027 174 L HA -0.149 4.191 4.340 -0.000 0.000 0.206 174 L C 2.121 178.724 176.870 -0.444 0.000 1.074 174 L CA 1.827 56.220 54.840 -0.745 0.000 0.745 174 L CB -0.412 41.407 42.059 -0.399 0.000 0.898 174 L HN 0.017 nan 8.230 nan 0.000 0.433 175 K N -0.708 119.571 120.400 -0.201 0.000 2.063 175 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 175 K C 1.693 178.222 176.600 -0.118 0.000 1.048 175 K CA 1.965 58.182 56.287 -0.117 0.000 0.928 175 K CB -0.254 32.216 32.500 -0.049 0.000 0.713 175 K HN 0.421 nan 8.250 nan 0.000 0.442 176 D N 0.140 120.468 120.400 -0.120 0.000 2.178 176 D HA -0.111 4.529 4.640 -0.000 0.000 0.202 176 D C 1.672 177.892 176.300 -0.133 0.000 0.974 176 D CA 1.242 55.186 54.000 -0.093 0.000 0.841 176 D CB -0.024 40.744 40.800 -0.054 0.000 0.953 176 D HN 0.386 nan 8.370 nan 0.000 0.478 177 A N 0.604 123.270 122.820 -0.257 0.000 2.067 177 A HA -0.101 4.218 4.320 -0.000 0.000 0.217 177 A C 1.032 178.468 177.584 -0.247 0.000 1.156 177 A CA 0.297 52.145 52.037 -0.315 0.000 0.683 177 A CB -0.138 18.440 19.000 -0.703 0.000 0.808 177 A HN -0.010 nan 8.150 nan 0.000 0.455 178 D N 0.970 121.248 120.400 -0.202 0.000 2.540 178 D HA 0.123 4.763 4.640 -0.000 0.000 0.237 178 D C -0.117 176.173 176.300 -0.018 0.000 1.181 178 D CA 0.219 54.195 54.000 -0.040 0.000 1.119 178 D CB -0.512 40.316 40.800 0.046 0.000 1.119 178 D HN 0.264 nan 8.370 nan 0.000 0.498 179 R N 3.741 124.203 120.500 -0.063 0.000 2.312 179 R HA 0.254 4.594 4.340 -0.000 0.000 0.310 179 R C -1.742 174.451 176.300 -0.179 0.000 1.064 179 R CA -1.581 54.450 56.100 -0.117 0.000 0.983 179 R CB 1.322 31.570 30.300 -0.086 0.000 1.139 179 R HN 0.163 nan 8.270 nan 0.000 0.536 180 P HA -0.199 nan 4.420 nan 0.000 0.218 180 P C 0.194 177.354 177.300 -0.233 0.000 1.146 180 P CA 1.212 63.949 63.100 -0.605 0.000 0.813 180 P CB 0.309 31.274 31.700 -1.225 0.000 0.778 181 D N -1.209 119.085 120.400 -0.177 0.000 2.355 181 D HA -0.056 4.584 4.640 -0.000 0.000 0.218 181 D C 0.729 177.023 176.300 -0.010 0.000 1.004 181 D CA 0.754 54.709 54.000 -0.074 0.000 0.880 181 D CB -0.070 40.672 40.800 -0.097 0.000 0.911 181 D HN 0.223 nan 8.370 nan 0.000 0.528 182 D N 0.183 120.564 120.400 -0.032 0.000 2.367 182 D HA 0.008 4.648 4.640 -0.000 0.000 0.207 182 D C 0.541 176.817 176.300 -0.040 0.000 1.034 182 D CA 0.040 54.025 54.000 -0.025 0.000 0.861 182 D CB 0.207 40.988 40.800 -0.031 0.000 0.943 182 D HN 0.062 nan 8.370 nan 0.000 0.515 183 N N 1.173 119.833 118.700 -0.066 0.000 2.415 183 N HA 0.223 4.963 4.740 -0.000 0.000 0.248 183 N C 0.493 175.798 175.510 -0.341 0.000 1.271 183 N CA 0.219 53.121 53.050 -0.247 0.000 0.913 183 N CB 0.199 38.434 38.487 -0.421 0.000 1.129 183 N HN 0.147 nan 8.380 nan 0.000 0.444 184 Q N 0.779 120.312 119.800 -0.447 0.000 2.271 184 Q HA 0.515 4.855 4.340 -0.000 0.000 0.258 184 Q C -1.367 174.340 176.000 -0.489 0.000 0.936 184 Q CA -0.565 55.057 55.803 -0.302 0.000 0.909 184 Q CB 0.570 29.218 28.738 -0.150 0.000 1.253 184 Q HN 0.630 nan 8.270 nan 0.000 0.440 185 Y N 0.368 120.643 120.300 -0.041 0.000 2.425 185 Y HA 0.718 5.268 4.550 -0.000 0.000 0.344 185 Y C 0.336 176.218 175.900 -0.030 0.000 0.969 185 Y CA -0.803 57.275 58.100 -0.037 0.000 1.052 185 Y CB 3.053 41.492 38.460 -0.035 0.000 1.215 185 Y HN 0.626 nan 8.280 nan 0.000 0.451 186 T N 3.894 118.516 114.554 0.114 0.000 2.886 186 T HA 0.525 4.875 4.350 -0.000 0.000 0.292 186 T C -1.671 173.068 174.700 0.065 0.000 1.012 186 T CA -0.495 61.639 62.100 0.058 0.000 0.982 186 T CB 1.071 69.949 68.868 0.016 0.000 1.018 186 T HN 0.372 nan 8.240 nan 0.000 0.451 187 L N 3.575 124.837 121.223 0.064 0.000 2.481 187 L HA 0.525 4.865 4.340 -0.000 0.000 0.255 187 L C 0.054 177.023 176.870 0.164 0.000 1.192 187 L CA -0.246 54.662 54.840 0.114 0.000 0.924 187 L CB 0.423 42.554 42.059 0.121 0.000 1.179 187 L HN 0.834 nan 8.230 nan 0.000 0.491 188 E N 1.577 121.860 120.200 0.138 0.000 2.227 188 E HA 0.553 4.903 4.350 -0.000 0.000 0.282 188 E C -0.395 176.318 176.600 0.189 0.000 1.015 188 E CA -0.367 56.123 56.400 0.151 0.000 0.823 188 E CB 1.056 30.812 29.700 0.094 0.000 1.081 188 E HN 0.593 nan 8.360 nan 0.000 0.396 189 D N -0.177 120.359 120.400 0.228 0.000 2.624 189 D HA 0.370 5.010 4.640 -0.000 0.000 0.257 189 D C 0.013 176.371 176.300 0.096 0.000 1.167 189 D CA -0.113 53.966 54.000 0.132 0.000 1.086 189 D CB 0.553 41.410 40.800 0.095 0.000 1.210 189 D HN 0.381 nan 8.370 nan 0.000 0.631 190 D N -1.616 118.818 120.400 0.057 0.000 2.723 190 D HA -0.173 4.467 4.640 -0.000 0.000 0.236 190 D C 0.507 176.834 176.300 0.045 0.000 1.138 190 D CA 0.462 54.490 54.000 0.048 0.000 0.676 190 D CB -1.433 39.402 40.800 0.058 0.000 1.069 190 D HN 0.463 nan 8.370 nan 0.000 0.430 191 I N -0.512 120.086 120.570 0.045 0.000 3.030 191 I HA -0.005 4.165 4.170 -0.000 0.000 0.270 191 I C 1.060 177.192 176.117 0.025 0.000 1.211 191 I CA 0.403 61.731 61.300 0.047 0.000 1.479 191 I CB 0.149 38.194 38.000 0.075 0.000 1.105 191 I HN 0.152 nan 8.210 nan 0.000 0.447 192 L N 1.271 122.504 121.223 0.017 0.000 2.417 192 L HA 0.226 4.566 4.340 -0.000 0.000 0.258 192 L C 0.919 177.794 176.870 0.008 0.000 1.088 192 L CA -0.095 54.749 54.840 0.007 0.000 0.975 192 L CB 0.439 42.498 42.059 0.001 0.000 1.341 192 L HN 0.148 nan 8.230 nan 0.000 0.431 193 E N 0.030 120.237 120.200 0.010 0.000 2.150 193 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 193 E C 0.703 177.308 176.600 0.007 0.000 0.985 193 E CA 0.939 57.346 56.400 0.011 0.000 0.814 193 E CB 0.326 30.034 29.700 0.013 0.000 0.752 193 E HN 0.576 nan 8.360 nan 0.000 0.466 194 D N 0.444 120.846 120.400 0.004 0.000 2.305 194 D HA -0.036 4.604 4.640 -0.000 0.000 0.206 194 D C 0.093 176.394 176.300 0.001 0.000 0.974 194 D CA 0.479 54.480 54.000 0.002 0.000 0.871 194 D CB 0.071 40.871 40.800 0.000 0.000 0.947 194 D HN -0.029 nan 8.370 nan 0.000 0.516 195 D N 0.034 120.434 120.400 0.000 0.000 2.317 195 D HA 0.120 4.760 4.640 -0.000 0.000 0.252 195 D C 1.262 177.562 176.300 -0.000 0.000 1.174 195 D CA -0.105 53.895 54.000 -0.001 0.000 0.866 195 D CB 1.193 41.991 40.800 -0.003 0.000 1.127 195 D HN 0.058 nan 8.370 nan 0.000 0.467 196 I N 3.555 124.125 120.570 0.000 0.000 2.876 196 I HA -0.039 4.131 4.170 -0.000 0.000 0.264 196 I C 1.117 177.234 176.117 -0.000 0.000 1.204 196 I CA 1.016 62.317 61.300 0.001 0.000 1.485 196 I CB -0.677 37.325 38.000 0.002 0.000 1.103 196 I HN 0.527 nan 8.210 nan 0.000 0.446 200 I N 1.322 121.893 120.570 0.002 0.000 2.378 200 I HA 0.408 4.578 4.170 -0.000 0.000 0.291 200 I C -0.279 175.856 176.117 0.029 0.000 0.992 200 I CA -1.006 60.312 61.300 0.029 0.000 1.154 200 I CB 1.937 39.978 38.000 0.069 0.000 1.315 200 I HN 0.109 nan 8.210 nan 0.000 0.448 201 V N 6.497 126.414 119.914 0.005 0.000 2.364 201 V HA 0.223 4.342 4.120 -0.000 0.000 0.272 201 V C 0.100 176.207 176.094 0.022 0.000 1.036 201 V CA -0.462 61.833 62.300 -0.008 0.000 0.880 201 V CB 1.161 32.932 31.823 -0.087 0.000 0.991 201 V HN 0.712 nan 8.190 nan 0.000 0.460 202 Q N 3.686 123.503 119.800 0.028 0.000 2.257 202 Q HA 0.426 4.765 4.340 -0.000 0.000 0.255 202 Q C -0.936 175.010 176.000 -0.090 0.000 0.920 202 Q CA -0.380 55.359 55.803 -0.106 0.000 0.927 202 Q CB 1.542 30.244 28.738 -0.060 0.000 1.229 202 Q HN 0.821 nan 8.270 nan 0.000 0.433 203 c N 4.487 122.980 118.600 -0.177 0.000 2.345 203 c HA 0.589 5.159 4.570 -0.000 0.000 0.323 203 c C -0.564 173.442 174.090 -0.141 0.000 1.276 203 c CA -0.175 56.104 56.329 -0.084 0.000 1.543 203 c CB 1.125 43.618 42.510 -0.029 0.000 2.211 203 c HN 1.054 nan 8.230 nan 0.000 0.493 207 T N 0.938 115.435 114.554 -0.095 0.000 2.853 207 T HA 0.686 5.036 4.350 -0.000 0.000 0.311 207 T C -0.093 174.645 174.700 0.063 0.000 1.307 207 T CA 0.531 62.604 62.100 -0.046 0.000 1.019 207 T CB 1.680 70.507 68.868 -0.068 0.000 1.264 207 T HN 0.747 nan 8.240 nan 0.000 0.497 208 Q N 1.053 120.909 119.800 0.094 0.000 2.194 208 Q HA 0.561 4.901 4.340 -0.000 0.000 0.214 208 Q C 0.117 176.141 176.000 0.041 0.000 0.838 208 Q CA 0.158 56.071 55.803 0.183 0.000 0.972 208 Q CB 0.271 29.188 28.738 0.298 0.000 1.131 208 Q HN 0.634 nan 8.270 nan 0.000 0.498 209 V N 2.578 122.489 119.914 -0.006 0.000 2.328 209 V HA 0.360 4.480 4.120 -0.000 0.000 0.278 209 V C -2.312 173.792 176.094 0.016 0.000 1.021 209 V CA -1.849 60.393 62.300 -0.097 0.000 0.838 209 V CB 1.705 33.477 31.823 -0.085 0.000 0.999 209 V HN 0.314 nan 8.190 nan 0.000 0.447 210 P HA 0.284 nan 4.420 nan 0.000 0.214 210 P C -0.056 177.227 177.300 -0.029 0.000 1.807 210 P CA -0.179 62.943 63.100 0.037 0.000 0.921 210 P CB 0.201 31.953 31.700 0.088 0.000 1.835 211 L N 0.282 121.402 121.223 -0.171 0.000 2.475 211 L HA 0.223 4.563 4.340 -0.000 0.000 0.250 211 L C 1.206 177.703 176.870 -0.622 0.000 1.224 211 L CA -0.522 54.059 54.840 -0.433 0.000 0.821 211 L CB 0.300 42.001 42.059 -0.597 0.000 1.141 211 L HN -0.030 nan 8.230 nan 0.000 0.494 212 K N 0.686 120.766 120.400 -0.534 0.000 2.276 212 K HA 0.365 4.685 4.320 -0.000 0.000 0.283 212 K C -1.578 174.662 176.600 -0.600 0.000 1.044 212 K CA -0.168 55.881 56.287 -0.396 0.000 0.944 212 K CB 0.703 33.082 32.500 -0.202 0.000 1.012 212 K HN 0.219 nan 8.250 nan 0.000 0.472 213 Y N 0.926 121.194 120.300 -0.053 0.000 2.446 213 Y HA 0.275 4.825 4.550 -0.000 0.000 0.345 213 Y C 0.374 176.279 175.900 0.008 0.000 0.984 213 Y CA -0.884 57.182 58.100 -0.056 0.000 1.058 213 Y CB 1.384 39.823 38.460 -0.035 0.000 1.220 213 Y HN 0.564 nan 8.280 nan 0.000 0.455 217 V N 2.897 122.692 119.914 -0.198 0.000 2.350 217 V HA 0.515 4.635 4.120 -0.000 0.000 0.276 217 V C -0.691 175.314 176.094 -0.148 0.000 1.028 217 V CA -0.710 61.539 62.300 -0.085 0.000 0.860 217 V CB 0.686 32.476 31.823 -0.055 0.000 0.990 217 V HN 0.851 nan 8.190 nan 0.000 0.453 218 W N 2.903 124.223 121.300 0.034 0.000 2.496 218 W HA 0.579 5.238 4.660 -0.000 0.000 0.327 218 W C 0.938 177.469 176.519 0.018 0.000 1.086 218 W CA -0.343 57.019 57.345 0.029 0.000 1.222 218 W CB 1.676 31.156 29.460 0.033 0.000 1.304 218 W HN 0.676 nan 8.180 nan 0.000 0.547 219 S N 1.376 117.243 115.700 0.280 0.000 2.608 219 S HA 0.415 4.884 4.470 -0.000 0.000 0.261 219 S C 1.230 175.921 174.600 0.152 0.000 1.314 219 S CA -0.117 58.178 58.200 0.158 0.000 0.992 219 S CB 1.109 64.376 63.200 0.111 0.000 0.935 219 S HN 0.717 nan 8.310 nan 0.000 0.564 220 A N 1.527 124.399 122.820 0.085 0.000 1.884 220 A HA -0.004 4.315 4.320 -0.000 0.000 0.219 220 A C 2.146 179.761 177.584 0.052 0.000 1.197 220 A CA 2.028 54.102 52.037 0.062 0.000 0.637 220 A CB -1.862 17.160 19.000 0.038 0.000 0.827 220 A HN 1.285 nan 8.150 nan 0.000 0.450 221 G N -2.744 106.090 108.800 0.057 0.000 2.920 221 G HA2 0.185 4.145 3.960 -0.000 0.000 0.208 221 G HA3 0.185 4.145 3.960 -0.000 0.000 0.208 221 G C 0.783 175.713 174.900 0.050 0.000 1.159 221 G CA 0.448 45.573 45.100 0.041 0.000 0.784 221 G HN 0.537 nan 8.290 nan 0.000 0.535 222 R N -0.047 120.522 120.500 0.115 0.000 3.770 222 R HA -0.160 4.180 4.340 -0.000 0.000 0.305 222 R C 0.376 176.846 176.300 0.283 0.000 1.184 222 R CA 1.074 57.287 56.100 0.189 0.000 0.823 222 R CB -1.449 28.733 30.300 -0.198 0.000 1.285 222 R HN 0.651 nan 8.270 nan 0.000 0.499 223 D N -1.060 119.472 120.400 0.219 0.000 2.395 223 D HA 0.097 4.737 4.640 -0.000 0.000 0.213 223 D C -0.078 176.315 176.300 0.155 0.000 1.110 223 D CA 0.004 54.105 54.000 0.169 0.000 0.835 223 D CB 0.755 41.612 40.800 0.095 0.000 0.965 223 D HN 0.081 nan 8.370 nan 0.000 0.505 224 S N -0.092 115.719 115.700 0.186 0.000 2.592 224 S HA 0.568 5.037 4.470 -0.000 0.000 0.275 224 S C -1.319 173.291 174.600 0.017 0.000 1.169 224 S CA -0.927 57.320 58.200 0.079 0.000 0.958 224 S CB 1.196 64.427 63.200 0.051 0.000 1.095 224 S HN 0.410 nan 8.310 nan 0.000 0.471 225 R N 2.256 122.664 120.500 -0.154 0.000 2.808 225 R HA 0.925 5.265 4.340 -0.000 0.000 0.272 225 R C -1.189 174.951 176.300 -0.268 0.000 0.995 225 R CA -1.150 54.715 56.100 -0.392 0.000 0.917 225 R CB 1.480 31.187 30.300 -0.989 0.000 1.217 225 R HN 0.622 nan 8.270 nan 0.000 0.471 226 A N 2.907 125.569 122.820 -0.263 0.000 2.355 226 A HA 0.702 5.022 4.320 -0.000 0.000 0.317 226 A C -0.784 176.678 177.584 -0.202 0.000 1.094 226 A CA -0.984 50.952 52.037 -0.168 0.000 0.764 226 A CB 1.029 19.980 19.000 -0.082 0.000 1.230 226 A HN 0.675 nan 8.150 nan 0.000 0.448 227 I N 1.660 122.127 120.570 -0.171 0.000 2.465 227 I HA 0.629 4.799 4.170 -0.000 0.000 0.291 227 I C 0.306 176.311 176.117 -0.188 0.000 1.014 227 I CA -0.392 60.776 61.300 -0.221 0.000 1.093 227 I CB 2.044 39.912 38.000 -0.219 0.000 1.267 227 I HN 0.762 nan 8.210 nan 0.000 0.431 228 A N 7.170 129.855 122.820 -0.225 0.000 2.423 228 A HA 0.954 5.274 4.320 -0.000 0.000 0.304 228 A C -1.132 176.338 177.584 -0.189 0.000 1.104 228 A CA -0.571 51.377 52.037 -0.149 0.000 0.757 228 A CB 1.642 20.593 19.000 -0.082 0.000 1.313 228 A HN 0.652 nan 8.150 nan 0.000 0.423 229 L N 0.941 122.107 121.223 -0.095 0.000 2.341 229 L HA 0.533 4.873 4.340 -0.000 0.000 0.267 229 L C 0.640 177.524 176.870 0.023 0.000 1.009 229 L CA -0.911 53.904 54.840 -0.042 0.000 0.819 229 L CB 2.221 44.261 42.059 -0.031 0.000 1.323 229 L HN 0.868 nan 8.230 nan 0.000 0.425 230 S N 0.840 116.592 115.700 0.086 0.000 2.568 230 S HA 0.650 5.120 4.470 -0.000 0.000 0.282 230 S C -0.108 174.542 174.600 0.084 0.000 1.338 230 S CA -0.319 57.956 58.200 0.125 0.000 1.045 230 S CB 1.385 64.747 63.200 0.269 0.000 0.873 230 S HN 0.804 nan 8.310 nan 0.000 0.516 238 E N 2.499 122.730 120.200 0.052 0.000 2.214 238 E HA 0.875 5.225 4.350 -0.000 0.000 0.274 238 E C -0.923 175.679 176.600 0.004 0.000 0.977 238 E CA -1.001 55.403 56.400 0.007 0.000 0.827 238 E CB 3.007 32.715 29.700 0.013 0.000 1.130 238 E HN 0.691 nan 8.360 nan 0.000 0.394 239 V N 1.372 121.261 119.914 -0.041 0.000 2.483 239 V HA 0.776 4.896 4.120 -0.000 0.000 0.297 239 V C -0.544 175.509 176.094 -0.069 0.000 1.027 239 V CA -0.718 61.560 62.300 -0.037 0.000 0.855 239 V CB 1.292 33.081 31.823 -0.056 0.000 0.995 239 V HN 0.764 nan 8.190 nan 0.000 0.424 240 A N 3.175 125.951 122.820 -0.073 0.000 2.515 240 A HA 0.957 5.277 4.320 -0.000 0.000 0.298 240 A C -0.687 176.750 177.584 -0.244 0.000 1.059 240 A CA -0.554 51.370 52.037 -0.188 0.000 0.698 240 A CB 2.321 21.220 19.000 -0.168 0.000 1.289 240 A HN 0.869 nan 8.150 nan 0.000 0.404 241 S N -0.137 115.272 115.700 -0.484 0.000 2.537 241 S HA 0.774 5.243 4.470 -0.000 0.000 0.270 241 S C -2.115 172.172 174.600 -0.521 0.000 1.142 241 S CA -0.326 57.676 58.200 -0.331 0.000 0.870 241 S CB 0.899 64.002 63.200 -0.161 0.000 1.112 241 S HN 0.676 nan 8.310 nan 0.000 0.466 242 Y N 2.443 122.723 120.300 -0.032 0.000 2.331 242 Y HA 0.617 5.166 4.550 -0.000 0.000 0.326 242 Y C -0.659 175.218 175.900 -0.038 0.000 1.020 242 Y CA -0.824 57.261 58.100 -0.026 0.000 1.136 242 Y CB 1.586 40.033 38.460 -0.022 0.000 1.157 242 Y HN 0.533 nan 8.280 nan 0.000 0.444 243 L N 7.173 128.442 121.223 0.078 0.000 2.313 243 L HA 0.693 5.033 4.340 -0.000 0.000 0.283 243 L C -2.606 174.278 176.870 0.023 0.000 1.013 243 L CA -2.439 52.417 54.840 0.027 0.000 0.816 243 L CB 1.479 43.533 42.059 -0.007 0.000 1.236 243 L HN 0.280 nan 8.230 nan 0.000 0.419 244 P HA 0.217 nan 4.420 nan 0.000 0.275 244 P C -1.217 176.077 177.300 -0.010 0.000 1.227 244 P CA -0.084 63.017 63.100 0.002 0.000 0.781 244 P CB 1.893 33.593 31.700 -0.000 0.000 0.906 245 V N 2.863 122.765 119.914 -0.021 0.000 3.178 245 V HA 0.297 4.417 4.120 -0.000 0.000 0.302 245 V C -0.899 175.175 176.094 -0.032 0.000 1.262 245 V CA -0.991 61.290 62.300 -0.032 0.000 1.030 245 V CB 2.521 34.306 31.823 -0.064 0.000 1.074 245 V HN 0.470 nan 8.190 nan 0.000 0.438 246 N N 3.624 122.307 118.700 -0.027 0.000 2.488 246 N HA 0.299 5.038 4.740 -0.000 0.000 0.274 246 N C 0.753 176.240 175.510 -0.040 0.000 1.111 246 N CA -0.282 52.753 53.050 -0.025 0.000 0.974 246 N CB 1.549 40.029 38.487 -0.013 0.000 1.089 246 N HN 0.543 nan 8.380 nan 0.000 0.465 247 R N 0.697 121.176 120.500 -0.036 0.000 2.127 247 R HA -0.108 4.232 4.340 -0.000 0.000 0.238 247 R C 1.728 178.008 176.300 -0.033 0.000 1.134 247 R CA 1.434 57.508 56.100 -0.044 0.000 0.975 247 R CB -0.089 30.196 30.300 -0.025 0.000 0.865 247 R HN 0.599 nan 8.270 nan 0.000 0.447 248 S N -0.054 115.635 115.700 -0.018 0.000 2.561 248 S HA -0.045 4.424 4.470 -0.000 0.000 0.225 248 S C 1.052 175.647 174.600 -0.008 0.000 0.977 248 S CA 0.504 58.700 58.200 -0.007 0.000 0.926 248 S CB 0.265 63.465 63.200 -0.000 0.000 0.769 248 S HN 0.255 nan 8.310 nan 0.000 0.533 249 Q N -0.064 119.723 119.800 -0.022 0.000 2.141 249 Q HA 0.527 4.867 4.340 -0.000 0.000 0.248 249 Q C 1.560 177.530 176.000 -0.050 0.000 0.834 249 Q CA 0.339 56.131 55.803 -0.019 0.000 1.096 249 Q CB 0.103 28.837 28.738 -0.007 0.000 1.189 249 Q HN 0.606 nan 8.270 nan 0.000 0.471 250 I N -0.510 120.001 120.570 -0.099 0.000 2.394 250 I HA 0.030 4.200 4.170 -0.000 0.000 0.251 250 I C 1.025 177.041 176.117 -0.169 0.000 1.136 250 I CA 0.610 61.764 61.300 -0.243 0.000 1.425 250 I CB -0.602 37.161 38.000 -0.394 0.000 1.079 250 I HN 0.367 nan 8.210 nan 0.000 0.425 251 L N 1.588 122.816 121.223 0.008 0.000 2.490 251 L HA 0.209 4.549 4.340 -0.000 0.000 0.274 251 L C 0.935 177.864 176.870 0.098 0.000 1.201 251 L CA 0.913 55.832 54.840 0.131 0.000 0.869 251 L CB -0.139 41.986 42.059 0.110 0.000 1.123 251 L HN 0.605 nan 8.230 nan 0.000 0.484 252 N N 0.175 118.960 118.700 0.142 0.000 2.965 252 N HA -0.179 4.561 4.740 -0.000 0.000 0.232 252 N C -0.087 175.489 175.510 0.109 0.000 0.913 252 N CA 1.292 54.404 53.050 0.105 0.000 0.981 252 N CB -2.065 36.460 38.487 0.063 0.000 1.077 252 N HN 0.925 nan 8.380 nan 0.000 0.589 253 T N -0.444 114.177 114.554 0.111 0.000 2.853 253 T HA 0.418 4.768 4.350 -0.000 0.000 0.298 253 T C 0.925 175.727 174.700 0.169 0.000 0.978 253 T CA 0.284 62.451 62.100 0.112 0.000 1.152 253 T CB 1.308 70.188 68.868 0.019 0.000 0.914 253 T HN 0.348 nan 8.240 nan 0.000 0.539 254 T N -0.522 114.149 114.554 0.194 0.000 2.938 254 T HA 0.615 4.965 4.350 -0.000 0.000 0.285 254 T C -0.484 174.342 174.700 0.210 0.000 1.028 254 T CA -1.053 61.165 62.100 0.196 0.000 1.005 254 T CB 1.642 70.616 68.868 0.176 0.000 1.157 254 T HN 0.943 nan 8.240 nan 0.000 0.550 255 c N 1.071 119.779 118.600 0.180 0.000 2.481 255 c HA 0.685 5.255 4.570 -0.000 0.000 0.324 255 c C -1.049 173.147 174.090 0.177 0.000 1.170 255 c CA -0.299 56.126 56.329 0.160 0.000 1.361 255 c CB 0.189 42.767 42.510 0.113 0.000 1.977 255 c HN 1.045 nan 8.230 nan 0.000 0.459 256 E N 4.525 124.854 120.200 0.216 0.000 2.199 256 E HA 0.662 5.012 4.350 -0.000 0.000 0.265 256 E C -1.106 175.627 176.600 0.221 0.000 0.882 256 E CA -0.256 56.280 56.400 0.226 0.000 0.759 256 E CB 1.716 31.593 29.700 0.295 0.000 1.148 256 E HN 0.656 nan 8.360 nan 0.000 0.412 257 I N 1.996 122.709 120.570 0.239 0.000 2.436 257 I HA 0.353 4.523 4.170 -0.000 0.000 0.289 257 I C -0.429 175.833 176.117 0.242 0.000 1.010 257 I CA -0.603 60.855 61.300 0.264 0.000 1.098 257 I CB 2.204 40.403 38.000 0.332 0.000 1.266 257 I HN 0.325 nan 8.210 nan 0.000 0.434 258 T N 3.623 118.253 114.554 0.127 0.000 2.829 258 T HA 0.441 4.791 4.350 -0.000 0.000 0.280 258 T C -0.095 174.452 174.700 -0.256 0.000 0.999 258 T CA -0.672 61.395 62.100 -0.056 0.000 0.983 258 T CB 1.651 70.502 68.868 -0.029 0.000 0.968 258 T HN 0.724 nan 8.240 nan 0.000 0.446 259 S N 1.441 116.712 115.700 -0.716 0.000 2.654 259 S HA 0.385 4.855 4.470 -0.000 0.000 0.283 259 S C 1.417 175.673 174.600 -0.574 0.000 1.180 259 S CA -0.637 57.038 58.200 -0.875 0.000 1.021 259 S CB 1.575 63.767 63.200 -1.680 0.000 1.018 259 S HN 0.463 nan 8.310 nan 0.000 0.532 260 S N 0.620 116.004 115.700 -0.528 0.000 2.537 260 S HA -0.059 4.411 4.470 -0.000 0.000 0.240 260 S C 1.593 176.033 174.600 -0.267 0.000 0.981 260 S CA 1.100 59.098 58.200 -0.336 0.000 0.948 260 S CB -0.838 62.175 63.200 -0.312 0.000 0.759 260 S HN 0.884 nan 8.310 nan 0.000 0.531 261 S N -1.098 114.407 115.700 -0.325 0.000 2.540 261 S HA 0.467 4.937 4.470 -0.000 0.000 0.218 261 S C 1.361 175.887 174.600 -0.123 0.000 0.977 261 S CA 0.573 58.671 58.200 -0.170 0.000 0.918 261 S CB 0.484 63.645 63.200 -0.066 0.000 0.806 261 S HN 0.715 nan 8.310 nan 0.000 0.496 262 G N 1.348 110.019 108.800 -0.214 0.000 2.213 262 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.226 262 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.226 262 G C 0.053 174.950 174.900 -0.004 0.000 0.992 262 G CA -0.217 44.824 45.100 -0.097 0.000 0.632 262 G HN 0.746 nan 8.290 nan 0.000 0.511 263 W N 1.209 122.524 121.300 0.024 0.000 2.129 263 W HA 0.704 5.364 4.660 -0.000 0.000 0.349 263 W C -0.578 175.975 176.519 0.056 0.000 1.279 263 W CA 0.492 57.858 57.345 0.036 0.000 1.306 263 W CB 0.318 29.803 29.460 0.041 0.000 1.140 263 W HN 0.164 nan 8.180 nan 0.000 0.613 264 T N 1.721 116.578 114.554 0.505 0.000 2.937 264 T HA 0.330 4.680 4.350 -0.000 0.000 0.297 264 T C -0.637 174.287 174.700 0.373 0.000 0.991 264 T CA -0.529 61.802 62.100 0.386 0.000 0.990 264 T CB 1.869 70.847 68.868 0.184 0.000 0.991 264 T HN 0.314 nan 8.240 nan 0.000 0.440 265 V N 4.607 124.773 119.914 0.420 0.000 2.439 265 V HA 0.611 4.730 4.120 -0.000 0.000 0.282 265 V C 0.208 176.360 176.094 0.097 0.000 1.039 265 V CA -0.800 61.590 62.300 0.150 0.000 0.913 265 V CB 1.326 33.178 31.823 0.048 0.000 0.983 265 V HN 0.862 nan 8.190 nan 0.000 0.460 266 R N 5.277 125.785 120.500 0.012 0.000 2.534 266 R HA 0.835 5.175 4.340 -0.000 0.000 0.301 266 R C -1.677 174.605 176.300 -0.030 0.000 0.961 266 R CA -0.804 55.312 56.100 0.027 0.000 0.871 266 R CB 1.406 31.736 30.300 0.050 0.000 1.170 266 R HN 0.536 nan 8.270 nan 0.000 0.446 267 L N 2.202 123.427 121.223 0.004 0.000 2.333 267 L HA 0.673 5.012 4.340 -0.000 0.000 0.269 267 L C -0.065 176.833 176.870 0.047 0.000 1.010 267 L CA -1.177 53.659 54.840 -0.007 0.000 0.818 267 L CB 1.997 44.059 42.059 0.005 0.000 1.306 267 L HN 0.648 nan 8.230 nan 0.000 0.430 268 R N 0.986 121.507 120.500 0.035 0.000 2.628 268 R HA 0.399 4.738 4.340 -0.000 0.000 0.288 268 R C -1.594 174.758 176.300 0.086 0.000 0.980 268 R CA -0.649 55.497 56.100 0.076 0.000 0.891 268 R CB 1.789 32.117 30.300 0.047 0.000 1.188 268 R HN 0.504 nan 8.270 nan 0.000 0.450 269 F N 4.152 124.116 119.950 0.023 0.000 2.439 269 F HA 0.149 4.676 4.527 -0.000 0.000 0.356 269 F C 0.323 176.132 175.800 0.015 0.000 1.161 269 F CA 0.280 58.293 58.000 0.020 0.000 1.151 269 F CB 0.561 39.577 39.000 0.027 0.000 1.222 269 F HN 0.508 nan 8.300 nan 0.000 0.558 270 S N 3.735 119.395 115.700 -0.067 0.000 2.693 270 S HA 0.205 4.674 4.470 -0.000 0.000 0.276 270 S C 1.106 175.714 174.600 0.013 0.000 1.192 270 S CA -0.582 57.610 58.200 -0.012 0.000 0.994 270 S CB 1.247 64.409 63.200 -0.064 0.000 1.012 270 S HN 0.670 nan 8.310 nan 0.000 0.550 271 E N 0.378 120.598 120.200 0.032 0.000 2.204 271 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 271 E C 0.107 176.712 176.600 0.008 0.000 0.990 271 E CA 0.759 57.183 56.400 0.041 0.000 0.821 271 E CB -0.733 28.987 29.700 0.033 0.000 0.750 271 E HN 0.706 nan 8.360 nan 0.000 0.477 275 A N 0.866 123.725 122.820 0.065 0.000 1.873 275 A HA 0.094 4.413 4.320 -0.000 0.000 0.218 275 A C 1.502 179.108 177.584 0.036 0.000 1.193 275 A CA 2.079 54.141 52.037 0.041 0.000 0.629 275 A CB -0.683 18.329 19.000 0.020 0.000 0.826 275 A HN 1.313 nan 8.150 nan 0.000 0.447 276 A N -0.378 122.455 122.820 0.022 0.000 2.805 276 A HA 0.569 4.889 4.320 -0.000 0.000 0.301 276 A C 0.251 177.863 177.584 0.047 0.000 1.557 276 A CA 0.728 52.776 52.037 0.019 0.000 1.254 276 A CB -0.613 18.382 19.000 -0.008 0.000 1.114 276 A HN 0.805 nan 8.150 nan 0.000 0.553 277 S N 0.000 115.738 115.700 0.063 0.000 2.498 277 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 277 S CA 0.000 58.255 58.200 0.091 0.000 1.107 277 S CB 0.000 63.295 63.200 0.158 0.000 0.593 277 S HN 0.000 nan 8.310 nan 0.000 0.517