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 3kvv_1_D DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQXXXXXXXX XXQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.583 174.600 -0.028 0.000 1.055 4 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 4 S CB 0.000 63.132 63.200 -0.113 0.000 0.593 5 D N 1.448 121.840 120.400 -0.013 0.000 2.347 5 D HA 0.101 4.741 4.640 0.000 0.000 0.215 5 D C 0.970 177.280 176.300 0.017 0.000 0.976 5 D CA 1.417 55.419 54.000 0.004 0.000 0.884 5 D CB 0.236 41.040 40.800 0.007 0.000 0.915 5 D HN 0.555 nan 8.370 nan 0.000 0.526 6 V N -3.028 116.891 119.914 0.008 0.000 3.040 6 V HA 0.368 4.488 4.120 0.000 0.000 0.312 6 V C 0.710 176.822 176.094 0.029 0.000 1.115 6 V CA -1.045 61.279 62.300 0.040 0.000 0.998 6 V CB 1.696 33.539 31.823 0.033 0.000 1.042 6 V HN -0.171 nan 8.190 nan 0.000 0.433 7 F N 1.000 120.903 119.950 -0.079 0.000 2.259 7 F HA 0.086 4.613 4.527 0.000 0.000 0.298 7 F C 1.790 177.373 175.800 -0.361 0.000 1.088 7 F CA 2.393 60.266 58.000 -0.212 0.000 1.358 7 F CB -0.020 38.834 39.000 -0.244 0.000 1.040 7 F HN 0.847 nan 8.300 nan 0.000 0.505 8 H N -1.553 117.435 119.070 -0.137 0.000 2.426 8 H HA 0.243 4.799 4.556 0.000 0.000 0.286 8 H C 2.062 177.271 175.328 -0.198 0.000 0.990 8 H CA 0.871 56.798 56.048 -0.201 0.000 1.237 8 H CB -0.230 29.441 29.762 -0.152 0.000 1.466 8 H HN 0.065 nan 8.280 nan 0.000 0.525 9 L N 0.015 121.188 121.223 -0.083 0.000 2.275 9 L HA 0.082 4.422 4.340 0.000 0.000 0.215 9 L C 0.946 177.825 176.870 0.016 0.000 1.119 9 L CA 0.774 55.601 54.840 -0.022 0.000 0.790 9 L CB -0.485 41.546 42.059 -0.047 0.000 0.919 9 L HN 0.550 nan 8.230 nan 0.000 0.443 10 G N 1.369 110.077 108.800 -0.153 0.000 2.333 10 G HA2 -0.258 3.702 3.960 0.000 0.000 0.296 10 G HA3 -0.258 3.702 3.960 0.000 0.000 0.296 10 G C -0.343 174.555 174.900 -0.004 0.000 1.059 10 G CA 0.056 45.050 45.100 -0.178 0.000 1.050 10 G HN 0.256 nan 8.290 nan 0.000 0.508 11 L N -0.428 120.786 121.223 -0.015 0.000 2.393 11 L HA 0.850 5.190 4.340 0.000 0.000 0.260 11 L C 0.560 177.427 176.870 -0.004 0.000 1.002 11 L CA -0.631 54.212 54.840 0.005 0.000 0.818 11 L CB 2.549 44.619 42.059 0.018 0.000 1.369 11 L HN 0.412 nan 8.230 nan 0.000 0.412 12 T N -3.361 111.192 114.554 -0.002 0.000 2.940 12 T HA 0.344 4.694 4.350 0.000 0.000 0.288 12 T C 0.593 175.294 174.700 0.001 0.000 1.045 12 T CA -0.787 61.312 62.100 -0.001 0.000 1.018 12 T CB 2.200 71.066 68.868 -0.004 0.000 1.151 12 T HN 0.620 nan 8.240 nan 0.000 0.529 13 K N 0.192 120.594 120.400 0.003 0.000 2.097 13 K HA -0.126 4.194 4.320 0.000 0.000 0.206 13 K C 1.837 178.436 176.600 -0.001 0.000 1.049 13 K CA 1.328 57.616 56.287 0.003 0.000 0.933 13 K CB -0.201 32.301 32.500 0.004 0.000 0.717 13 K HN 0.493 nan 8.250 nan 0.000 0.442 14 N N 1.562 120.261 118.700 -0.002 0.000 2.149 14 N HA -0.163 4.577 4.740 0.000 0.000 0.188 14 N C 1.057 176.563 175.510 -0.007 0.000 1.019 14 N CA 1.241 54.288 53.050 -0.005 0.000 0.857 14 N CB -0.364 38.120 38.487 -0.006 0.000 0.997 14 N HN 0.256 nan 8.380 nan 0.000 0.426 15 D N 0.676 121.072 120.400 -0.007 0.000 2.221 15 D HA -0.094 4.546 4.640 0.000 0.000 0.204 15 D C 1.751 178.046 176.300 -0.008 0.000 0.982 15 D CA 0.524 54.518 54.000 -0.011 0.000 0.857 15 D CB -0.020 40.775 40.800 -0.009 0.000 0.934 15 D HN 0.323 nan 8.370 nan 0.000 0.475 16 L N -0.167 121.053 121.223 -0.004 0.000 2.492 16 L HA 0.027 4.367 4.340 0.000 0.000 0.223 16 L C 0.544 177.410 176.870 -0.006 0.000 1.132 16 L CA 0.272 55.110 54.840 -0.004 0.000 0.850 16 L CB -0.313 41.743 42.059 -0.006 0.000 0.966 16 L HN 0.015 nan 8.230 nan 0.000 0.454 17 Q N 0.116 119.912 119.800 -0.007 0.000 2.435 17 Q HA -0.281 4.059 4.340 0.000 0.000 0.286 17 Q C 1.085 177.081 176.000 -0.008 0.000 1.229 17 Q CA 0.386 56.185 55.803 -0.007 0.000 0.884 17 Q CB -1.706 27.029 28.738 -0.006 0.000 1.245 17 Q HN 0.745 nan 8.270 nan 0.000 0.488 18 G N -2.011 106.783 108.800 -0.009 0.000 2.176 18 G HA2 -0.255 3.705 3.960 0.000 0.000 0.253 18 G HA3 -0.255 3.705 3.960 0.000 0.000 0.253 18 G C 0.278 175.167 174.900 -0.019 0.000 0.979 18 G CA 0.161 45.254 45.100 -0.012 0.000 0.641 18 G HN 1.115 nan 8.290 nan 0.000 0.530 19 A N 0.286 123.093 122.820 -0.022 0.000 2.531 19 A HA 0.595 4.915 4.320 0.000 0.000 0.236 19 A C 1.483 179.034 177.584 -0.054 0.000 1.062 19 A CA 1.824 53.840 52.037 -0.035 0.000 0.760 19 A CB 0.244 19.225 19.000 -0.032 0.000 0.995 19 A HN 1.659 nan 8.150 nan 0.000 0.501 20 T N -0.048 114.463 114.554 -0.071 0.000 3.043 20 T HA 0.410 4.760 4.350 0.000 0.000 0.272 20 T C 0.029 174.631 174.700 -0.165 0.000 0.990 20 T CA 0.074 62.115 62.100 -0.099 0.000 0.897 20 T CB -0.459 68.370 68.868 -0.065 0.000 1.111 20 T HN 0.577 nan 8.240 nan 0.000 0.529 21 L N 1.641 122.770 121.223 -0.157 0.000 2.385 21 L HA 0.874 5.214 4.340 0.000 0.000 0.273 21 L C -1.317 175.435 176.870 -0.197 0.000 0.990 21 L CA -0.959 53.763 54.840 -0.197 0.000 0.821 21 L CB 1.841 43.832 42.059 -0.114 0.000 1.279 21 L HN 0.206 nan 8.230 nan 0.000 0.412 22 A N 5.758 128.407 122.820 -0.285 0.000 2.355 22 A HA 0.728 5.048 4.320 0.000 0.000 0.317 22 A C -0.918 176.635 177.584 -0.053 0.000 1.094 22 A CA -0.587 51.356 52.037 -0.158 0.000 0.764 22 A CB 1.083 19.977 19.000 -0.176 0.000 1.230 22 A HN 0.687 nan 8.150 nan 0.000 0.448 23 I N 2.431 123.005 120.570 0.007 0.000 2.331 23 I HA 0.374 4.544 4.170 0.000 0.000 0.292 23 I C -0.277 175.887 176.117 0.078 0.000 0.998 23 I CA -0.618 60.705 61.300 0.039 0.000 1.267 23 I CB 1.767 39.780 38.000 0.022 0.000 1.386 23 I HN 0.458 nan 8.210 nan 0.000 0.476 24 V N 5.497 125.473 119.914 0.102 0.000 2.276 24 V HA 0.491 4.611 4.120 0.000 0.000 0.268 24 V C -2.554 173.591 176.094 0.085 0.000 1.032 24 V CA -1.909 60.464 62.300 0.122 0.000 0.810 24 V CB 0.419 32.351 31.823 0.182 0.000 1.060 24 V HN 0.461 nan 8.190 nan 0.000 0.446 25 P HA 0.305 nan 4.420 nan 0.000 0.276 25 P C 1.005 178.332 177.300 0.045 0.000 1.252 25 P CA 0.281 63.406 63.100 0.042 0.000 0.802 25 P CB 1.828 33.541 31.700 0.022 0.000 1.035 26 G N 0.037 108.853 108.800 0.027 0.000 2.408 26 G HA2 -0.083 3.877 3.960 0.000 0.000 0.215 26 G HA3 -0.083 3.877 3.960 0.000 0.000 0.215 26 G C 0.247 175.147 174.900 -0.000 0.000 1.156 26 G CA 0.444 45.554 45.100 0.017 0.000 0.793 26 G HN 0.531 nan 8.290 nan 0.000 0.535 27 D N 0.089 120.486 120.400 -0.006 0.000 2.280 27 D HA 0.325 4.965 4.640 0.000 0.000 0.243 27 D C -1.432 174.861 176.300 -0.011 0.000 1.129 27 D CA -2.542 51.446 54.000 -0.020 0.000 0.848 27 D CB 1.956 42.741 40.800 -0.026 0.000 1.107 27 D HN -0.086 nan 8.370 nan 0.000 0.471 28 P HA -0.105 nan 4.420 nan 0.000 0.217 28 P C 0.311 177.613 177.300 0.003 0.000 1.148 28 P CA 1.070 64.175 63.100 0.009 0.000 0.828 28 P CB 0.324 32.020 31.700 -0.006 0.000 0.783 29 D N -1.728 118.660 120.400 -0.019 0.000 2.312 29 D HA -0.060 4.580 4.640 0.000 0.000 0.211 29 D C 1.959 178.222 176.300 -0.063 0.000 0.964 29 D CA 0.490 54.470 54.000 -0.033 0.000 0.877 29 D CB -0.281 40.500 40.800 -0.032 0.000 0.924 29 D HN 0.063 nan 8.370 nan 0.000 0.515 30 R N 0.153 120.620 120.500 -0.056 0.000 2.275 30 R HA 0.011 4.351 4.340 0.000 0.000 0.199 30 R C 1.365 177.598 176.300 -0.112 0.000 0.989 30 R CA 0.239 56.296 56.100 -0.072 0.000 1.016 30 R CB 0.185 30.460 30.300 -0.042 0.000 0.918 30 R HN 0.056 nan 8.270 nan 0.000 0.473 31 V N 0.967 120.813 119.914 -0.113 0.000 2.261 31 V HA -0.243 3.877 4.120 0.000 0.000 0.246 31 V C 2.213 178.053 176.094 -0.424 0.000 1.047 31 V CA 2.197 64.405 62.300 -0.154 0.000 1.015 31 V CB -0.442 31.372 31.823 -0.016 0.000 0.642 31 V HN 0.448 nan 8.190 nan 0.000 0.446 32 E N 0.086 119.884 120.200 -0.669 0.000 2.153 32 E HA -0.241 4.109 4.350 0.000 0.000 0.194 32 E C 2.207 178.443 176.600 -0.607 0.000 0.988 32 E CA 1.150 56.877 56.400 -1.122 0.000 0.811 32 E CB 0.000 29.094 29.700 -1.011 0.000 0.746 32 E HN 0.592 nan 8.360 nan 0.000 0.466 33 K N 0.163 120.354 120.400 -0.349 0.000 2.057 33 K HA -0.119 4.201 4.320 0.000 0.000 0.207 33 K C 2.180 178.673 176.600 -0.178 0.000 1.049 33 K CA 1.434 57.592 56.287 -0.215 0.000 0.931 33 K CB -0.094 32.322 32.500 -0.139 0.000 0.714 33 K HN 0.225 nan 8.250 nan 0.000 0.440 34 I N 1.061 121.530 120.570 -0.169 0.000 2.202 34 I HA -0.238 3.932 4.170 0.000 0.000 0.242 34 I C 2.543 178.591 176.117 -0.115 0.000 1.091 34 I CA 1.053 62.286 61.300 -0.111 0.000 1.368 34 I CB -0.434 37.522 38.000 -0.074 0.000 1.058 34 I HN 0.116 nan 8.210 nan 0.000 0.410 35 A N 0.860 123.576 122.820 -0.174 0.000 1.978 35 A HA -0.151 4.169 4.320 0.000 0.000 0.220 35 A C 2.442 179.971 177.584 -0.093 0.000 1.170 35 A CA 1.804 53.777 52.037 -0.105 0.000 0.636 35 A CB -0.774 18.157 19.000 -0.115 0.000 0.810 35 A HN 0.447 nan 8.150 nan 0.000 0.448 36 A N -1.008 121.709 122.820 -0.172 0.000 2.168 36 A HA 0.164 4.484 4.320 0.000 0.000 0.215 36 A C 1.625 179.172 177.584 -0.062 0.000 1.152 36 A CA 0.876 52.846 52.037 -0.111 0.000 0.716 36 A CB -0.265 18.646 19.000 -0.149 0.000 0.794 36 A HN 0.363 nan 8.150 nan 0.000 0.465 37 L N -1.120 120.067 121.223 -0.060 0.000 2.554 37 L HA 0.227 4.567 4.340 0.000 0.000 0.226 37 L C 0.962 177.818 176.870 -0.023 0.000 1.137 37 L CA 0.911 55.726 54.840 -0.041 0.000 0.863 37 L CB -1.227 40.806 42.059 -0.044 0.000 0.985 37 L HN 0.459 nan 8.230 nan 0.000 0.451 38 M N -1.595 117.998 119.600 -0.012 0.000 2.861 38 M HA 0.301 4.781 4.480 0.000 0.000 0.294 38 M C -0.441 175.869 176.300 0.017 0.000 1.185 38 M CA -0.875 54.427 55.300 0.003 0.000 0.809 38 M CB 1.186 33.793 32.600 0.011 0.000 1.722 38 M HN -0.190 nan 8.290 nan 0.000 0.496 39 D N 0.947 121.360 120.400 0.022 0.000 2.283 39 D HA 0.202 4.842 4.640 0.000 0.000 0.248 39 D C -0.481 175.846 176.300 0.045 0.000 1.072 39 D CA -0.072 53.945 54.000 0.027 0.000 0.929 39 D CB 0.806 41.617 40.800 0.018 0.000 1.182 39 D HN 0.442 nan 8.370 nan 0.000 0.433 40 K N -0.413 120.016 120.400 0.048 0.000 3.156 40 K HA -0.141 4.179 4.320 0.000 0.000 0.266 40 K C -2.271 174.386 176.600 0.095 0.000 0.966 40 K CA 0.107 56.428 56.287 0.058 0.000 0.719 40 K CB -1.401 31.121 32.500 0.037 0.000 1.333 40 K HN 0.371 nan 8.250 nan 0.000 0.468 41 P HA 0.102 nan 4.420 nan 0.000 0.271 41 P C -0.382 177.100 177.300 0.303 0.000 1.220 41 P CA -0.058 63.213 63.100 0.285 0.000 0.768 41 P CB 1.539 33.430 31.700 0.319 0.000 0.848 42 V N 3.453 123.476 119.914 0.182 0.000 2.841 42 V HA 0.339 4.459 4.120 0.000 0.000 0.310 42 V C -0.375 175.281 176.094 -0.729 0.000 1.090 42 V CA -1.196 60.970 62.300 -0.223 0.000 0.930 42 V CB 2.221 33.957 31.823 -0.144 0.000 1.014 42 V HN 0.495 nan 8.190 nan 0.000 0.425 43 K N 5.076 124.592 120.400 -1.473 0.000 2.339 43 K HA 0.369 4.689 4.320 0.000 0.000 0.286 43 K C 0.303 176.513 176.600 -0.650 0.000 1.050 43 K CA -0.231 55.091 56.287 -1.608 0.000 0.956 43 K CB 0.953 32.598 32.500 -1.424 0.000 0.990 43 K HN 0.800 nan 8.250 nan 0.000 0.475 44 L N 2.829 123.803 121.223 -0.415 0.000 2.221 44 L HA 0.282 4.622 4.340 0.000 0.000 0.202 44 L C 0.585 177.385 176.870 -0.117 0.000 1.074 44 L CA 0.210 54.938 54.840 -0.186 0.000 0.795 44 L CB 0.231 42.241 42.059 -0.081 0.000 0.960 44 L HN 0.765 nan 8.230 nan 0.000 0.458 45 A N -1.260 121.507 122.820 -0.089 0.000 2.586 45 A HA 0.617 4.937 4.320 0.000 0.000 0.291 45 A C -1.194 176.382 177.584 -0.014 0.000 1.062 45 A CA -0.311 51.715 52.037 -0.018 0.000 0.666 45 A CB 1.648 20.724 19.000 0.126 0.000 1.281 45 A HN -0.169 nan 8.150 nan 0.000 0.421 46 S N -0.036 115.577 115.700 -0.144 0.000 2.750 46 S HA 0.671 5.141 4.470 0.000 0.000 0.276 46 S C -1.770 172.614 174.600 -0.361 0.000 1.165 46 S CA -0.280 57.852 58.200 -0.113 0.000 1.047 46 S CB 0.310 63.467 63.200 -0.072 0.000 1.056 46 S HN 0.820 nan 8.310 nan 0.000 0.481 47 H N 2.431 121.573 119.070 0.121 0.000 2.856 47 H HA 0.638 5.194 4.556 0.000 0.000 0.355 47 H C 0.397 175.809 175.328 0.140 0.000 1.079 47 H CA -0.637 55.482 56.048 0.118 0.000 1.240 47 H CB 1.286 31.124 29.762 0.126 0.000 1.701 47 H HN 0.731 nan 8.280 nan 0.000 0.527 48 R N 0.623 121.214 120.500 0.152 0.000 3.750 48 R HA -0.230 4.110 4.340 0.000 0.000 0.495 48 R C 0.774 176.982 176.300 -0.154 0.000 0.241 48 R CA 1.788 57.891 56.100 0.004 0.000 1.551 48 R CB -0.631 29.691 30.300 0.038 0.000 0.956 48 R HN 0.871 nan 8.270 nan 0.000 0.584 49 E N 1.961 121.873 120.200 -0.478 0.000 2.445 49 E HA 0.028 4.378 4.350 0.000 0.000 0.189 49 E C -0.240 176.071 176.600 -0.482 0.000 1.069 49 E CA 0.539 56.648 56.400 -0.484 0.000 0.871 49 E CB 0.057 29.452 29.700 -0.509 0.000 0.991 49 E HN 0.351 nan 8.360 nan 0.000 0.481 50 F N 1.505 121.505 119.950 0.083 0.000 2.293 50 F HA 0.302 4.829 4.527 0.000 0.000 0.370 50 F C 0.161 176.025 175.800 0.107 0.000 1.090 50 F CA -0.748 57.312 58.000 0.099 0.000 1.133 50 F CB 1.494 40.566 39.000 0.120 0.000 1.360 50 F HN -0.302 nan 8.300 nan 0.000 0.489 51 T N 1.815 116.511 114.554 0.236 0.000 2.771 51 T HA 0.445 4.795 4.350 0.000 0.000 0.281 51 T C -0.088 174.771 174.700 0.266 0.000 0.982 51 T CA -0.478 61.752 62.100 0.217 0.000 0.978 51 T CB 1.247 70.228 68.868 0.189 0.000 0.930 51 T HN 0.373 nan 8.240 nan 0.000 0.447 52 T N 3.479 118.181 114.554 0.248 0.000 2.841 52 T HA 0.473 4.823 4.350 0.000 0.000 0.285 52 T C -1.140 173.694 174.700 0.223 0.000 0.991 52 T CA -0.618 61.622 62.100 0.232 0.000 0.966 52 T CB 0.726 69.683 68.868 0.148 0.000 0.962 52 T HN 0.457 nan 8.240 nan 0.000 0.438 53 W N 1.881 123.202 121.300 0.035 0.000 2.706 53 W HA 0.688 5.348 4.660 0.000 0.000 0.346 53 W C 0.228 176.755 176.519 0.015 0.000 1.071 53 W CA -1.056 56.301 57.345 0.020 0.000 1.206 53 W CB 1.310 30.779 29.460 0.015 0.000 1.413 53 W HN 0.382 nan 8.180 nan 0.000 0.542 54 R N 1.585 122.201 120.500 0.194 0.000 2.637 54 R HA 0.882 5.222 4.340 0.000 0.000 0.291 54 R C -0.845 175.545 176.300 0.150 0.000 0.963 54 R CA -0.423 55.750 56.100 0.123 0.000 0.901 54 R CB 1.558 31.883 30.300 0.042 0.000 1.160 54 R HN 0.634 nan 8.270 nan 0.000 0.457 55 A N 2.293 125.177 122.820 0.106 0.000 2.567 55 A HA 0.441 4.761 4.320 0.000 0.000 0.289 55 A C -1.660 175.953 177.584 0.049 0.000 1.177 55 A CA -0.719 51.373 52.037 0.092 0.000 0.694 55 A CB 1.797 20.857 19.000 0.100 0.000 1.292 55 A HN 0.729 nan 8.150 nan 0.000 0.425 56 E N -0.116 120.106 120.200 0.038 0.000 2.210 56 E HA 0.564 4.914 4.350 0.000 0.000 0.266 56 E C -2.147 174.461 176.600 0.013 0.000 0.883 56 E CA -0.583 55.830 56.400 0.020 0.000 0.761 56 E CB 1.572 31.283 29.700 0.018 0.000 1.156 56 E HN 0.480 nan 8.360 nan 0.000 0.412 57 L N 4.785 126.011 121.223 0.005 0.000 2.343 57 L HA 0.331 4.671 4.340 0.000 0.000 0.278 57 L C -0.959 175.909 176.870 -0.004 0.000 0.996 57 L CA -0.059 54.780 54.840 -0.001 0.000 0.831 57 L CB 1.328 43.384 42.059 -0.006 0.000 1.232 57 L HN 0.659 nan 8.230 nan 0.000 0.413 58 D N 4.559 124.956 120.400 -0.004 0.000 2.701 58 D HA -0.214 4.426 4.640 0.000 0.000 0.235 58 D C 1.172 177.470 176.300 -0.004 0.000 1.155 58 D CA 1.507 55.504 54.000 -0.005 0.000 0.649 58 D CB -0.938 39.857 40.800 -0.008 0.000 1.050 58 D HN 1.182 nan 8.370 nan 0.000 0.425 59 G N -1.224 107.575 108.800 -0.001 0.000 2.179 59 G HA2 -0.344 3.616 3.960 0.000 0.000 0.260 59 G HA3 -0.344 3.616 3.960 0.000 0.000 0.260 59 G C 0.208 175.107 174.900 -0.001 0.000 0.977 59 G CA 0.644 45.743 45.100 -0.001 0.000 0.641 59 G HN 0.362 nan 8.290 nan 0.000 0.533 60 K N 1.228 121.626 120.400 -0.003 0.000 2.182 60 K HA 0.502 4.822 4.320 0.000 0.000 0.262 60 K C -2.562 174.036 176.600 -0.003 0.000 0.957 60 K CA -2.298 53.986 56.287 -0.005 0.000 0.842 60 K CB 2.279 34.773 32.500 -0.010 0.000 1.099 60 K HN 0.134 nan 8.250 nan 0.000 0.438 61 P HA 0.118 nan 4.420 nan 0.000 0.271 61 P C -0.444 176.852 177.300 -0.006 0.000 1.216 61 P CA -0.246 62.854 63.100 0.000 0.000 0.771 61 P CB 0.777 32.476 31.700 -0.002 0.000 0.864 62 V N 4.428 124.344 119.914 0.004 0.000 2.876 62 V HA 0.393 4.513 4.120 0.000 0.000 0.312 62 V C 0.172 176.276 176.094 0.016 0.000 1.085 62 V CA -0.833 61.464 62.300 -0.004 0.000 0.945 62 V CB 2.511 34.332 31.823 -0.004 0.000 1.017 62 V HN 0.407 nan 8.190 nan 0.000 0.428 63 I N 3.289 123.861 120.570 0.003 0.000 2.460 63 I HA 0.558 4.728 4.170 0.000 0.000 0.298 63 I C -0.457 175.693 176.117 0.054 0.000 0.989 63 I CA -0.571 60.751 61.300 0.036 0.000 1.173 63 I CB 2.017 40.026 38.000 0.015 0.000 1.338 63 I HN 0.262 nan 8.210 nan 0.000 0.456 64 V N 4.798 124.777 119.914 0.107 0.000 2.444 64 V HA 0.422 4.542 4.120 0.000 0.000 0.294 64 V C -0.527 175.659 176.094 0.153 0.000 1.022 64 V CA -0.509 61.856 62.300 0.109 0.000 0.850 64 V CB 2.069 33.947 31.823 0.091 0.000 0.992 64 V HN 0.892 nan 8.190 nan 0.000 0.426 65 C N 5.000 124.386 119.300 0.143 0.000 2.516 65 C HA 0.697 5.157 4.460 0.000 0.000 0.338 65 C C 0.518 175.617 174.990 0.181 0.000 1.132 65 C CA -0.381 58.745 59.018 0.179 0.000 1.310 65 C CB 1.021 28.867 27.740 0.176 0.000 1.898 65 C HN 1.057 nan 8.230 nan 0.000 0.452 66 S N 3.338 119.152 115.700 0.190 0.000 2.592 66 S HA 0.369 4.839 4.470 0.000 0.000 0.271 66 S C 0.958 175.694 174.600 0.227 0.000 1.326 66 S CA 0.391 58.683 58.200 0.153 0.000 1.024 66 S CB 1.342 64.597 63.200 0.092 0.000 0.921 66 S HN 1.032 nan 8.310 nan 0.000 0.527 67 T N -1.334 113.315 114.554 0.158 0.000 3.014 67 T HA 0.510 4.860 4.350 0.000 0.000 0.250 67 T C 1.204 175.953 174.700 0.083 0.000 1.060 67 T CA 0.313 62.533 62.100 0.199 0.000 1.040 67 T CB -0.964 67.978 68.868 0.122 0.000 0.971 67 T HN 1.924 nan 8.240 nan 0.000 0.497 68 G N 1.553 110.336 108.800 -0.028 0.000 2.782 68 G HA2 -0.135 3.825 3.960 0.000 0.000 0.228 68 G HA3 -0.135 3.825 3.960 0.000 0.000 0.228 68 G C -0.552 174.325 174.900 -0.038 0.000 1.372 68 G CA -0.483 44.560 45.100 -0.094 0.000 0.862 68 G HN 0.642 nan 8.290 nan 0.000 0.547 69 I N 2.158 122.698 120.570 -0.049 0.000 2.416 69 I HA 0.508 4.678 4.170 0.000 0.000 0.288 69 I C 1.120 177.231 176.117 -0.010 0.000 1.051 69 I CA 1.109 62.394 61.300 -0.025 0.000 1.375 69 I CB 0.480 38.457 38.000 -0.037 0.000 1.407 69 I HN 1.952 nan 8.210 nan 0.000 0.516 70 G N 3.912 112.715 108.800 0.005 0.000 2.650 70 G HA2 -0.077 3.883 3.960 0.000 0.000 0.686 70 G HA3 -0.077 3.883 3.960 0.000 0.000 0.686 70 G C 0.524 175.432 174.900 0.013 0.000 1.205 70 G CA -0.490 44.615 45.100 0.009 0.000 0.781 70 G HN 0.905 nan 8.290 nan 0.000 0.648 71 G N 0.486 109.291 108.800 0.009 0.000 2.469 71 G HA2 0.010 3.970 3.960 0.000 0.000 0.219 71 G HA3 0.010 3.970 3.960 0.000 0.000 0.219 71 G C 0.107 175.014 174.900 0.012 0.000 1.150 71 G CA 2.235 47.338 45.100 0.006 0.000 0.763 71 G HN 0.679 nan 8.290 nan 0.000 0.561 72 P HA -0.088 nan 4.420 nan 0.000 0.214 72 P C 2.477 179.807 177.300 0.050 0.000 1.162 72 P CA 2.299 65.404 63.100 0.009 0.000 0.879 72 P CB -0.214 31.486 31.700 -0.001 0.000 0.786 73 S N -1.847 113.896 115.700 0.073 0.000 2.383 73 S HA -0.122 4.348 4.470 0.000 0.000 0.227 73 S C 1.946 176.681 174.600 0.225 0.000 1.026 73 S CA 1.779 60.086 58.200 0.179 0.000 0.981 73 S CB -1.998 61.249 63.200 0.078 0.000 0.818 73 S HN 0.084 nan 8.310 nan 0.000 0.472 74 T N 3.113 117.734 114.554 0.112 0.000 2.720 74 T HA -0.129 4.221 4.350 0.000 0.000 0.268 74 T C 2.343 177.045 174.700 0.003 0.000 1.037 74 T CA 1.908 64.047 62.100 0.065 0.000 1.144 74 T CB -0.766 68.109 68.868 0.010 0.000 0.864 74 T HN 0.796 nan 8.240 nan 0.000 0.444 75 S N 1.149 116.855 115.700 0.010 0.000 2.399 75 S HA -0.033 4.437 4.470 0.000 0.000 0.231 75 S C 2.067 176.667 174.600 0.000 0.000 1.022 75 S CA 0.799 59.007 58.200 0.014 0.000 0.983 75 S CB -0.724 62.576 63.200 0.168 0.000 0.803 75 S HN 0.505 nan 8.310 nan 0.000 0.480 76 I N 2.066 122.622 120.570 -0.024 0.000 2.233 76 I HA -0.074 4.096 4.170 0.000 0.000 0.243 76 I C 3.116 179.104 176.117 -0.214 0.000 1.093 76 I CA 1.037 62.253 61.300 -0.141 0.000 1.380 76 I CB -0.701 37.122 38.000 -0.295 0.000 1.067 76 I HN 0.422 nan 8.210 nan 0.000 0.413 77 A N 0.490 123.184 122.820 -0.209 0.000 1.883 77 A HA -0.171 4.149 4.320 0.000 0.000 0.217 77 A C 2.419 179.971 177.584 -0.054 0.000 1.186 77 A CA 1.957 53.885 52.037 -0.181 0.000 0.624 77 A CB -1.036 17.995 19.000 0.052 0.000 0.822 77 A HN 0.240 nan 8.150 nan 0.000 0.444 78 V N 0.147 119.997 119.914 -0.108 0.000 2.295 78 V HA -0.244 3.876 4.120 0.000 0.000 0.246 78 V C 2.637 178.648 176.094 -0.137 0.000 1.049 78 V CA 2.467 64.602 62.300 -0.274 0.000 1.024 78 V CB -0.775 30.687 31.823 -0.601 0.000 0.648 78 V HN 0.771 nan 8.190 nan 0.000 0.447 79 E N 0.893 121.038 120.200 -0.093 0.000 2.051 79 E HA -0.246 4.104 4.350 0.000 0.000 0.192 79 E C 2.071 178.693 176.600 0.037 0.000 0.991 79 E CA 1.978 58.374 56.400 -0.006 0.000 0.799 79 E CB -0.299 29.427 29.700 0.044 0.000 0.748 79 E HN 0.680 nan 8.360 nan 0.000 0.449 80 E N -0.164 120.044 120.200 0.014 0.000 2.152 80 E HA -0.090 4.260 4.350 0.000 0.000 0.192 80 E C 2.240 178.875 176.600 0.058 0.000 0.983 80 E CA 0.905 57.321 56.400 0.027 0.000 0.818 80 E CB -0.102 29.590 29.700 -0.014 0.000 0.758 80 E HN 0.314 nan 8.360 nan 0.000 0.467 81 L N 0.601 121.886 121.223 0.104 0.000 2.093 81 L HA -0.152 4.188 4.340 0.000 0.000 0.208 81 L C 2.581 179.565 176.870 0.190 0.000 1.085 81 L CA 0.908 55.846 54.840 0.163 0.000 0.755 81 L CB -0.436 41.797 42.059 0.291 0.000 0.904 81 L HN 0.139 nan 8.230 nan 0.000 0.435 82 A N -0.447 122.534 122.820 0.268 0.000 1.933 82 A HA -0.239 4.081 4.320 0.000 0.000 0.218 82 A C 2.216 179.866 177.584 0.111 0.000 1.175 82 A CA 1.419 53.590 52.037 0.224 0.000 0.628 82 A CB -0.434 18.686 19.000 0.201 0.000 0.814 82 A HN 0.472 nan 8.150 nan 0.000 0.444 83 Q N -0.619 119.232 119.800 0.085 0.000 2.170 83 Q HA -0.047 4.293 4.340 0.000 0.000 0.203 83 Q C 1.501 177.528 176.000 0.045 0.000 0.976 83 Q CA 1.114 56.951 55.803 0.057 0.000 0.858 83 Q CB -0.255 28.513 28.738 0.050 0.000 0.907 83 Q HN 0.674 nan 8.270 nan 0.000 0.433 84 L N -1.118 120.132 121.223 0.046 0.000 2.591 84 L HA 0.156 4.496 4.340 0.000 0.000 0.228 84 L C 1.088 177.968 176.870 0.017 0.000 1.133 84 L CA 0.441 55.298 54.840 0.028 0.000 0.880 84 L CB 0.232 42.306 42.059 0.025 0.000 1.033 84 L HN 0.396 nan 8.230 nan 0.000 0.450 85 G N -0.294 108.519 108.800 0.023 0.000 2.184 85 G HA2 -0.190 3.770 3.960 0.000 0.000 0.206 85 G HA3 -0.190 3.770 3.960 0.000 0.000 0.206 85 G C 0.223 175.108 174.900 -0.025 0.000 0.995 85 G CA -0.686 44.418 45.100 0.005 0.000 0.651 85 G HN 0.067 nan 8.290 nan 0.000 0.511 86 I N 1.000 121.540 120.570 -0.049 0.000 2.648 86 I HA 0.326 4.496 4.170 0.000 0.000 0.284 86 I C 1.343 177.362 176.117 -0.163 0.000 1.153 86 I CA 0.242 61.419 61.300 -0.205 0.000 1.426 86 I CB 1.051 38.794 38.000 -0.427 0.000 1.381 86 I HN 0.079 nan 8.210 nan 0.000 0.571 87 R N 2.858 123.236 120.500 -0.204 0.000 2.453 87 R HA 0.195 4.535 4.340 0.000 0.000 0.233 87 R C -0.215 176.057 176.300 -0.047 0.000 0.895 87 R CA 0.254 56.328 56.100 -0.043 0.000 1.028 87 R CB 0.530 30.822 30.300 -0.014 0.000 1.255 87 R HN 0.547 nan 8.270 nan 0.000 0.571 88 T N 1.047 115.453 114.554 -0.247 0.000 2.841 88 T HA 0.589 4.939 4.350 0.000 0.000 0.285 88 T C -1.013 173.482 174.700 -0.341 0.000 0.991 88 T CA -0.284 61.734 62.100 -0.136 0.000 0.966 88 T CB 1.370 70.188 68.868 -0.083 0.000 0.962 88 T HN -0.170 nan 8.240 nan 0.000 0.438 89 F N 2.615 122.563 119.950 -0.003 0.000 2.507 89 F HA 0.545 5.072 4.527 0.000 0.000 0.328 89 F C -0.334 175.465 175.800 -0.003 0.000 1.136 89 F CA -1.038 56.961 58.000 -0.003 0.000 0.930 89 F CB 1.360 40.354 39.000 -0.011 0.000 1.166 89 F HN 0.235 nan 8.300 nan 0.000 0.436 90 L N 4.336 125.638 121.223 0.131 0.000 2.294 90 L HA 0.527 4.867 4.340 0.000 0.000 0.283 90 L C 0.015 176.936 176.870 0.086 0.000 1.015 90 L CA -0.705 54.185 54.840 0.084 0.000 0.831 90 L CB 1.611 43.692 42.059 0.035 0.000 1.217 90 L HN 0.580 nan 8.230 nan 0.000 0.420 91 R N 4.122 124.669 120.500 0.078 0.000 2.340 91 R HA 0.456 4.796 4.340 0.000 0.000 0.300 91 R C -0.880 175.444 176.300 0.041 0.000 1.069 91 R CA -0.391 55.746 56.100 0.061 0.000 0.984 91 R CB 1.101 31.429 30.300 0.047 0.000 1.003 91 R HN 0.520 nan 8.270 nan 0.000 0.459 92 I N 4.604 125.196 120.570 0.037 0.000 2.418 92 I HA 0.531 4.701 4.170 0.000 0.000 0.287 92 I C -0.709 175.423 176.117 0.024 0.000 1.008 92 I CA -0.056 61.260 61.300 0.027 0.000 1.104 92 I CB 1.169 39.182 38.000 0.020 0.000 1.264 92 I HN 0.891 nan 8.210 nan 0.000 0.438 93 G N 4.831 113.645 108.800 0.023 0.000 3.022 93 G HA2 0.718 4.678 3.960 0.000 0.000 0.284 93 G HA3 0.718 4.678 3.960 0.000 0.000 0.284 93 G C -1.041 173.872 174.900 0.022 0.000 1.375 93 G CA -0.401 44.712 45.100 0.022 0.000 0.902 93 G HN 0.577 nan 8.290 nan 0.000 0.538 94 T N -2.038 112.531 114.554 0.024 0.000 2.885 94 T HA 0.792 5.142 4.350 0.000 0.000 0.285 94 T C -0.189 174.534 174.700 0.037 0.000 1.019 94 T CA -0.303 61.813 62.100 0.027 0.000 1.010 94 T CB 1.712 70.596 68.868 0.026 0.000 1.022 94 T HN 1.221 nan 8.240 nan 0.000 0.466 95 T N -1.516 113.058 114.554 0.033 0.000 2.843 95 T HA 0.748 5.098 4.350 0.000 0.000 0.302 95 T C -0.119 174.599 174.700 0.030 0.000 1.232 95 T CA -0.945 61.176 62.100 0.037 0.000 1.009 95 T CB 1.481 70.360 68.868 0.019 0.000 1.254 95 T HN 1.055 nan 8.240 nan 0.000 0.504 96 G N 0.125 108.947 108.800 0.036 0.000 2.370 96 G HA2 0.638 4.598 3.960 0.000 0.000 0.317 96 G HA3 0.638 4.598 3.960 0.000 0.000 0.317 96 G C 0.052 174.953 174.900 0.002 0.000 1.162 96 G CA -0.560 44.554 45.100 0.023 0.000 0.922 96 G HN 1.093 nan 8.290 nan 0.000 0.454 97 A N 2.121 124.918 122.820 -0.038 0.000 2.371 97 A HA 0.547 4.867 4.320 0.000 0.000 0.257 97 A C 1.027 178.565 177.584 -0.077 0.000 1.089 97 A CA -0.395 51.587 52.037 -0.092 0.000 0.794 97 A CB 0.228 19.141 19.000 -0.144 0.000 1.029 97 A HN 1.299 nan 8.150 nan 0.000 0.488 98 I N -2.215 118.288 120.570 -0.112 0.000 4.050 98 I HA 0.280 4.450 4.170 0.000 0.000 0.327 98 I C -0.347 175.720 176.117 -0.083 0.000 1.473 98 I CA -0.338 60.919 61.300 -0.073 0.000 1.124 98 I CB 0.218 38.166 38.000 -0.087 0.000 1.129 98 I HN 0.312 nan 8.210 nan 0.000 0.428 99 Q N 1.831 121.538 119.800 -0.154 0.000 2.312 99 Q HA 0.420 4.760 4.340 0.000 0.000 0.263 99 Q C -2.091 173.787 176.000 -0.204 0.000 0.995 99 Q CA -1.928 53.768 55.803 -0.178 0.000 0.853 99 Q CB 2.221 30.762 28.738 -0.328 0.000 1.300 99 Q HN -0.031 nan 8.270 nan 0.000 0.448 100 P HA -0.127 nan 4.420 nan 0.000 0.223 100 P C 0.632 177.913 177.300 -0.032 0.000 1.151 100 P CA 1.336 64.416 63.100 -0.033 0.000 0.787 100 P CB 0.125 31.843 31.700 0.030 0.000 0.788 101 H N -2.452 116.589 119.070 -0.049 0.000 2.551 101 H HA 0.221 4.777 4.556 0.000 0.000 0.266 101 H C 0.528 175.813 175.328 -0.073 0.000 0.977 101 H CA -0.161 55.867 56.048 -0.033 0.000 1.163 101 H CB -0.847 28.912 29.762 -0.006 0.000 1.381 101 H HN 0.050 nan 8.280 nan 0.000 0.581 102 I N 2.519 122.774 120.570 -0.525 0.000 2.315 102 I HA 0.131 4.301 4.170 0.000 0.000 0.291 102 I C -0.389 175.613 176.117 -0.193 0.000 1.006 102 I CA -0.667 60.340 61.300 -0.489 0.000 1.265 102 I CB 0.767 38.361 38.000 -0.678 0.000 1.387 102 I HN 0.282 nan 8.210 nan 0.000 0.475 103 N N 5.236 123.899 118.700 -0.063 0.000 2.492 103 N HA 0.309 5.049 4.740 0.000 0.000 0.289 103 N C -0.376 175.116 175.510 -0.031 0.000 1.133 103 N CA -0.577 52.456 53.050 -0.028 0.000 0.961 103 N CB 1.991 40.483 38.487 0.009 0.000 1.186 103 N HN 0.173 nan 8.380 nan 0.000 0.493 104 V N 0.889 120.785 119.914 -0.030 0.000 2.694 104 V HA 0.199 4.319 4.120 0.000 0.000 0.306 104 V C 1.563 177.636 176.094 -0.035 0.000 1.054 104 V CA 1.520 63.803 62.300 -0.028 0.000 1.161 104 V CB 0.255 32.067 31.823 -0.019 0.000 0.916 104 V HN 1.053 nan 8.190 nan 0.000 0.490 105 G N 3.498 112.271 108.800 -0.046 0.000 2.258 105 G HA2 -0.192 3.768 3.960 0.000 0.000 0.233 105 G HA3 -0.192 3.768 3.960 0.000 0.000 0.233 105 G C 0.018 174.852 174.900 -0.111 0.000 1.006 105 G CA 0.100 45.147 45.100 -0.089 0.000 0.620 105 G HN 0.674 nan 8.290 nan 0.000 0.511 106 D N 0.233 120.609 120.400 -0.040 0.000 2.371 106 D HA 0.484 5.124 4.640 0.000 0.000 0.242 106 D C 0.918 177.230 176.300 0.021 0.000 1.218 106 D CA 0.721 54.729 54.000 0.013 0.000 0.945 106 D CB 1.590 42.482 40.800 0.153 0.000 1.137 106 D HN 1.030 nan 8.370 nan 0.000 0.464 107 V N -1.458 118.489 119.914 0.056 0.000 2.628 107 V HA 0.637 4.758 4.120 0.000 0.000 0.306 107 V C -0.657 175.493 176.094 0.094 0.000 1.045 107 V CA -0.836 61.501 62.300 0.062 0.000 0.905 107 V CB 1.387 33.249 31.823 0.065 0.000 0.997 107 V HN 0.321 nan 8.190 nan 0.000 0.436 108 L N 4.678 125.943 121.223 0.070 0.000 2.341 108 L HA 0.706 5.046 4.340 0.000 0.000 0.278 108 L C -0.735 176.162 176.870 0.044 0.000 1.005 108 L CA -0.860 54.023 54.840 0.072 0.000 0.818 108 L CB 2.129 44.210 42.059 0.037 0.000 1.259 108 L HN 0.525 nan 8.230 nan 0.000 0.418 109 V N 1.605 121.545 119.914 0.043 0.000 2.384 109 V HA 0.332 4.452 4.120 0.000 0.000 0.287 109 V C 0.143 176.250 176.094 0.022 0.000 1.020 109 V CA -0.416 61.899 62.300 0.024 0.000 0.850 109 V CB 1.885 33.716 31.823 0.013 0.000 0.987 109 V HN 0.739 nan 8.190 nan 0.000 0.436 110 T N 3.329 117.891 114.554 0.013 0.000 2.743 110 T HA 0.212 4.562 4.350 0.000 0.000 0.293 110 T C 1.307 176.015 174.700 0.012 0.000 0.945 110 T CA 0.181 62.285 62.100 0.008 0.000 1.030 110 T CB 1.240 70.108 68.868 -0.001 0.000 0.912 110 T HN 0.963 nan 8.240 nan 0.000 0.483 111 T N 0.770 115.333 114.554 0.016 0.000 2.937 111 T HA 0.472 4.822 4.350 0.000 0.000 0.260 111 T C 0.738 175.450 174.700 0.020 0.000 1.051 111 T CA 0.304 62.420 62.100 0.027 0.000 1.141 111 T CB 0.158 69.047 68.868 0.036 0.000 0.879 111 T HN 0.754 nan 8.240 nan 0.000 0.459 112 A N -0.109 122.713 122.820 0.003 0.000 2.601 112 A HA 0.681 5.001 4.320 0.000 0.000 0.291 112 A C -1.067 176.500 177.584 -0.028 0.000 1.075 112 A CA -0.837 51.196 52.037 -0.006 0.000 0.671 112 A CB 1.211 20.205 19.000 -0.009 0.000 1.277 112 A HN 0.198 nan 8.150 nan 0.000 0.417 113 S N -0.386 115.294 115.700 -0.034 0.000 2.536 113 S HA 0.603 5.073 4.470 0.000 0.000 0.298 113 S C -0.414 174.130 174.600 -0.093 0.000 1.083 113 S CA -0.530 57.630 58.200 -0.066 0.000 0.995 113 S CB 1.691 64.864 63.200 -0.044 0.000 1.058 113 S HN 0.919 nan 8.310 nan 0.000 0.488 114 V N 3.209 123.013 119.914 -0.184 0.000 2.521 114 V HA 0.208 4.328 4.120 0.000 0.000 0.286 114 V C 0.520 176.523 176.094 -0.152 0.000 1.034 114 V CA -0.065 62.083 62.300 -0.252 0.000 1.045 114 V CB -0.043 31.415 31.823 -0.608 0.000 0.974 114 V HN 0.695 nan 8.190 nan 0.000 0.480 115 R N 5.292 125.757 120.500 -0.059 0.000 2.608 115 R HA 0.342 4.682 4.340 0.000 0.000 0.277 115 R C 0.005 176.344 176.300 0.065 0.000 1.341 115 R CA -0.137 55.974 56.100 0.018 0.000 1.199 115 R CB 0.100 30.436 30.300 0.061 0.000 1.156 115 R HN 0.672 nan 8.270 nan 0.000 0.558 116 L N 2.450 123.718 121.223 0.075 0.000 2.912 116 L HA 0.157 4.497 4.340 0.000 0.000 0.240 116 L C 0.133 177.103 176.870 0.168 0.000 1.262 116 L CA -0.258 54.698 54.840 0.194 0.000 1.058 116 L CB -0.653 41.561 42.059 0.258 0.000 1.383 116 L HN 0.530 nan 8.230 nan 0.000 0.512 117 D N -1.413 119.058 120.400 0.117 0.000 2.497 117 D HA 0.310 4.950 4.640 0.000 0.000 0.243 117 D C 0.714 177.068 176.300 0.089 0.000 1.039 117 D CA -0.433 53.618 54.000 0.085 0.000 1.052 117 D CB 1.968 42.800 40.800 0.054 0.000 1.344 117 D HN -0.067 nan 8.370 nan 0.000 0.553 118 G N -0.966 107.867 108.800 0.055 0.000 2.673 118 G HA2 0.218 4.178 3.960 0.000 0.000 0.208 118 G HA3 0.218 4.178 3.960 0.000 0.000 0.208 118 G C 1.279 176.170 174.900 -0.014 0.000 1.128 118 G CA 0.576 45.708 45.100 0.053 0.000 0.805 118 G HN 0.615 nan 8.290 nan 0.000 0.526 119 A N 1.749 124.520 122.820 -0.082 0.000 1.969 119 A HA 0.000 4.320 4.320 0.000 0.000 0.218 119 A C 2.679 180.335 177.584 0.119 0.000 1.169 119 A CA 2.326 54.262 52.037 -0.168 0.000 0.635 119 A CB -0.664 18.305 19.000 -0.051 0.000 0.810 119 A HN 0.686 nan 8.150 nan 0.000 0.445 120 S N 0.391 116.189 115.700 0.164 0.000 2.383 120 S HA -0.148 4.322 4.470 0.000 0.000 0.229 120 S C 1.739 176.495 174.600 0.261 0.000 1.030 120 S CA 1.539 59.883 58.200 0.240 0.000 1.002 120 S CB -0.821 62.462 63.200 0.139 0.000 0.829 120 S HN 0.454 nan 8.310 nan 0.000 0.467 121 L N 0.857 122.206 121.223 0.210 0.000 2.353 121 L HA -0.042 4.298 4.340 0.000 0.000 0.220 121 L C 2.390 179.359 176.870 0.165 0.000 1.133 121 L CA 1.194 56.145 54.840 0.186 0.000 0.798 121 L CB -0.762 41.406 42.059 0.181 0.000 0.922 121 L HN 0.509 nan 8.230 nan 0.000 0.445 122 H N -1.845 117.164 119.070 -0.103 0.000 2.551 122 H HA 0.012 4.568 4.556 0.000 0.000 0.266 122 H C 1.323 176.282 175.328 -0.615 0.000 0.977 122 H CA 0.562 56.393 56.048 -0.361 0.000 1.163 122 H CB 0.375 29.845 29.762 -0.488 0.000 1.381 122 H HN 0.358 nan 8.280 nan 0.000 0.581 123 F N -0.287 119.687 119.950 0.041 0.000 2.667 123 F HA 0.433 4.960 4.527 0.000 0.000 0.288 123 F C 0.854 176.570 175.800 -0.141 0.000 1.086 123 F CA -0.004 57.960 58.000 -0.060 0.000 1.297 123 F CB 1.035 39.983 39.000 -0.086 0.000 1.059 123 F HN -0.036 nan 8.300 nan 0.000 0.624 124 A N 0.321 123.168 122.820 0.045 0.000 2.589 124 A HA 0.616 4.936 4.320 0.000 0.000 0.296 124 A C -2.812 174.796 177.584 0.040 0.000 1.062 124 A CA -1.380 50.615 52.037 -0.071 0.000 0.686 124 A CB 0.627 19.398 19.000 -0.382 0.000 1.282 124 A HN -0.179 nan 8.150 nan 0.000 0.404 125 P HA 0.155 nan 4.420 nan 0.000 0.272 125 P C 0.860 178.241 177.300 0.135 0.000 1.240 125 P CA -0.338 62.813 63.100 0.085 0.000 0.791 125 P CB 0.661 32.406 31.700 0.075 0.000 0.978 126 L N 1.465 122.756 121.223 0.114 0.000 2.079 126 L HA -0.200 4.140 4.340 0.000 0.000 0.210 126 L C 2.293 179.242 176.870 0.132 0.000 1.081 126 L CA 1.909 56.821 54.840 0.121 0.000 0.752 126 L CB -1.388 40.729 42.059 0.097 0.000 0.896 126 L HN 0.473 nan 8.230 nan 0.000 0.433 127 E N -0.996 119.279 120.200 0.123 0.000 2.265 127 E HA -0.271 4.079 4.350 0.000 0.000 0.196 127 E C 0.828 177.503 176.600 0.125 0.000 0.996 127 E CA 0.231 56.693 56.400 0.105 0.000 0.832 127 E CB -0.867 28.883 29.700 0.084 0.000 0.756 127 E HN 0.411 nan 8.360 nan 0.000 0.491 128 F N 4.364 124.336 119.950 0.037 0.000 2.495 128 F HA 0.171 4.699 4.527 0.000 0.000 0.365 128 F C -1.937 173.882 175.800 0.031 0.000 1.090 128 F CA -2.470 55.551 58.000 0.035 0.000 1.235 128 F CB 0.609 39.636 39.000 0.044 0.000 1.119 128 F HN -0.140 nan 8.300 nan 0.000 0.562 129 P HA 0.137 nan 4.420 nan 0.000 0.276 129 P C -1.220 176.108 177.300 0.047 0.000 1.230 129 P CA -0.387 62.640 63.100 -0.121 0.000 0.776 129 P CB 1.203 32.768 31.700 -0.226 0.000 0.888 130 A N 3.990 126.862 122.820 0.087 0.000 3.037 130 A HA 0.272 4.592 4.320 0.000 0.000 0.272 130 A C 0.265 177.879 177.584 0.051 0.000 1.723 130 A CA -0.325 51.772 52.037 0.101 0.000 1.413 130 A CB -0.949 18.089 19.000 0.062 0.000 1.112 130 A HN 0.472 nan 8.150 nan 0.000 0.606 131 V N 1.637 121.583 119.914 0.054 0.000 2.532 131 V HA 0.739 4.859 4.120 0.000 0.000 0.295 131 V C 0.546 176.671 176.094 0.052 0.000 1.041 131 V CA -0.228 62.089 62.300 0.029 0.000 0.926 131 V CB 1.476 33.293 31.823 -0.010 0.000 0.992 131 V HN 0.893 nan 8.190 nan 0.000 0.457 132 A N 4.106 126.955 122.820 0.048 0.000 2.304 132 A HA 0.442 4.762 4.320 0.000 0.000 0.271 132 A C -0.009 177.622 177.584 0.079 0.000 1.091 132 A CA -0.293 51.776 52.037 0.054 0.000 0.812 132 A CB 0.274 19.297 19.000 0.039 0.000 1.056 132 A HN 1.038 nan 8.150 nan 0.000 0.489 133 D N 0.224 120.672 120.400 0.080 0.000 2.458 133 D HA 0.073 4.713 4.640 0.000 0.000 0.243 133 D C 0.697 177.066 176.300 0.116 0.000 1.146 133 D CA 0.111 54.173 54.000 0.103 0.000 0.877 133 D CB 0.127 40.979 40.800 0.086 0.000 1.176 133 D HN 0.410 nan 8.370 nan 0.000 0.461 134 F N 3.019 122.980 119.950 0.018 0.000 2.134 134 F HA -0.116 4.411 4.527 0.000 0.000 0.299 134 F C 1.795 177.603 175.800 0.013 0.000 1.097 134 F CA 1.369 59.377 58.000 0.013 0.000 1.264 134 F CB 0.142 39.148 39.000 0.009 0.000 1.001 134 F HN 0.530 nan 8.300 nan 0.000 0.479 135 E N -0.511 119.657 120.200 -0.053 0.000 2.106 135 E HA -0.212 4.138 4.350 0.000 0.000 0.192 135 E C 2.318 178.826 176.600 -0.153 0.000 0.984 135 E CA 1.419 57.730 56.400 -0.148 0.000 0.806 135 E CB -0.437 29.265 29.700 0.002 0.000 0.750 135 E HN 0.457 nan 8.360 nan 0.000 0.458 136 C N 0.426 119.680 119.300 -0.075 0.000 2.446 136 C HA -0.080 4.380 4.460 0.000 0.000 0.277 136 C C 2.862 177.801 174.990 -0.085 0.000 1.275 136 C CA 0.990 59.976 59.018 -0.054 0.000 1.727 136 C CB -0.870 26.870 27.740 -0.001 0.000 2.010 136 C HN 0.496 nan 8.230 nan 0.000 0.486 137 T N 0.728 115.218 114.554 -0.108 0.000 2.708 137 T HA -0.162 4.188 4.350 0.000 0.000 0.266 137 T C 1.816 176.410 174.700 -0.177 0.000 1.037 137 T CA 2.174 64.208 62.100 -0.111 0.000 1.146 137 T CB -0.551 68.271 68.868 -0.076 0.000 0.865 137 T HN 0.583 nan 8.240 nan 0.000 0.435 138 T N 2.070 116.423 114.554 -0.334 0.000 2.684 138 T HA -0.080 4.270 4.350 0.000 0.000 0.267 138 T C 2.395 176.985 174.700 -0.182 0.000 1.036 138 T CA 1.274 63.174 62.100 -0.334 0.000 1.148 138 T CB -0.592 67.950 68.868 -0.543 0.000 0.863 138 T HN 0.445 nan 8.240 nan 0.000 0.436 139 A N 0.964 123.693 122.820 -0.151 0.000 1.902 139 A HA 0.017 4.337 4.320 0.000 0.000 0.217 139 A C 2.312 179.856 177.584 -0.066 0.000 1.181 139 A CA 1.205 53.188 52.037 -0.091 0.000 0.623 139 A CB -0.803 18.154 19.000 -0.071 0.000 0.818 139 A HN 0.474 nan 8.150 nan 0.000 0.443 140 L N -0.752 120.434 121.223 -0.062 0.000 2.056 140 L HA -0.137 4.203 4.340 0.000 0.000 0.207 140 L C 2.528 179.376 176.870 -0.035 0.000 1.078 140 L CA 0.946 55.763 54.840 -0.038 0.000 0.749 140 L CB -0.480 41.564 42.059 -0.026 0.000 0.901 140 L HN 0.238 nan 8.230 nan 0.000 0.433 141 V N -0.148 119.736 119.914 -0.049 0.000 2.343 141 V HA -0.274 3.846 4.120 0.000 0.000 0.247 141 V C 2.371 178.443 176.094 -0.038 0.000 1.051 141 V CA 1.804 64.080 62.300 -0.040 0.000 1.036 141 V CB -0.461 31.333 31.823 -0.049 0.000 0.654 141 V HN 0.462 nan 8.190 nan 0.000 0.451 142 E N 0.293 120.464 120.200 -0.049 0.000 2.051 142 E HA -0.190 4.160 4.350 0.000 0.000 0.192 142 E C 2.368 178.949 176.600 -0.032 0.000 0.991 142 E CA 1.280 57.656 56.400 -0.040 0.000 0.799 142 E CB -0.376 29.297 29.700 -0.047 0.000 0.748 142 E HN 0.588 nan 8.360 nan 0.000 0.449 143 A N 1.718 124.518 122.820 -0.033 0.000 1.908 143 A HA -0.208 4.112 4.320 0.000 0.000 0.218 143 A C 2.416 179.987 177.584 -0.022 0.000 1.181 143 A CA 1.929 53.949 52.037 -0.028 0.000 0.627 143 A CB -0.774 18.209 19.000 -0.028 0.000 0.818 143 A HN 0.307 nan 8.150 nan 0.000 0.445 144 A N -0.455 122.358 122.820 -0.013 0.000 1.865 144 A HA -0.041 4.279 4.320 0.000 0.000 0.217 144 A C 2.427 180.013 177.584 0.002 0.000 1.191 144 A CA 3.322 55.362 52.037 0.005 0.000 0.623 144 A CB -1.124 17.881 19.000 0.008 0.000 0.826 144 A HN 0.814 nan 8.150 nan 0.000 0.444 145 K N -0.589 119.805 120.400 -0.010 0.000 2.152 145 K HA -0.114 4.206 4.320 0.000 0.000 0.206 145 K C 2.346 178.938 176.600 -0.012 0.000 1.048 145 K CA 2.127 58.407 56.287 -0.011 0.000 0.933 145 K CB -1.367 31.123 32.500 -0.017 0.000 0.721 145 K HN 0.537 nan 8.250 nan 0.000 0.447 146 S N 0.384 116.072 115.700 -0.019 0.000 2.400 146 S HA -0.078 4.392 4.470 0.000 0.000 0.232 146 S C 1.664 176.246 174.600 -0.030 0.000 1.025 146 S CA 1.514 59.699 58.200 -0.024 0.000 0.993 146 S CB -0.469 62.713 63.200 -0.029 0.000 0.808 146 S HN 0.747 nan 8.310 nan 0.000 0.478 147 I N -2.874 117.674 120.570 -0.036 0.000 3.941 147 I HA 0.498 4.668 4.170 0.000 0.000 0.335 147 I C 1.019 177.126 176.117 -0.017 0.000 1.402 147 I CA 0.276 61.541 61.300 -0.058 0.000 1.112 147 I CB -0.215 37.704 38.000 -0.135 0.000 1.043 147 I HN 0.300 nan 8.210 nan 0.000 0.395 148 G N 1.908 110.715 108.800 0.010 0.000 2.179 148 G HA2 -0.265 3.695 3.960 0.000 0.000 0.257 148 G HA3 -0.265 3.695 3.960 0.000 0.000 0.257 148 G C 0.442 175.394 174.900 0.086 0.000 1.010 148 G CA 0.179 45.299 45.100 0.034 0.000 0.736 148 G HN 0.975 nan 8.290 nan 0.000 0.513 149 A N -0.212 122.690 122.820 0.136 0.000 2.445 149 A HA 0.637 4.957 4.320 0.000 0.000 0.242 149 A C 0.911 178.520 177.584 0.040 0.000 1.075 149 A CA 0.965 53.117 52.037 0.192 0.000 0.777 149 A CB 0.353 19.521 19.000 0.280 0.000 1.013 149 A HN 0.832 nan 8.150 nan 0.000 0.493 150 T N 2.852 117.399 114.554 -0.011 0.000 2.752 150 T HA 0.409 4.759 4.350 0.000 0.000 0.295 150 T C 0.078 174.702 174.700 -0.127 0.000 0.923 150 T CA 0.480 62.536 62.100 -0.074 0.000 1.112 150 T CB -0.049 68.789 68.868 -0.049 0.000 0.884 150 T HN 0.626 nan 8.240 nan 0.000 0.525 151 T N 4.803 119.224 114.554 -0.220 0.000 2.829 151 T HA 0.407 4.757 4.350 0.000 0.000 0.280 151 T C -0.518 173.960 174.700 -0.371 0.000 0.999 151 T CA -0.795 61.196 62.100 -0.181 0.000 0.983 151 T CB 0.869 69.692 68.868 -0.076 0.000 0.968 151 T HN 0.549 nan 8.240 nan 0.000 0.446 152 H N 0.868 119.950 119.070 0.021 0.000 2.572 152 H HA 0.612 5.168 4.556 0.000 0.000 0.359 152 H C -1.032 174.308 175.328 0.021 0.000 1.134 152 H CA -0.672 55.396 56.048 0.033 0.000 1.187 152 H CB 2.021 31.806 29.762 0.039 0.000 1.597 152 H HN 0.272 nan 8.280 nan 0.000 0.524 153 V N 1.795 121.788 119.914 0.132 0.000 2.487 153 V HA 0.703 4.823 4.120 0.000 0.000 0.298 153 V C 0.445 176.582 176.094 0.073 0.000 1.028 153 V CA -0.246 62.099 62.300 0.075 0.000 0.860 153 V CB 1.400 33.250 31.823 0.046 0.000 0.991 153 V HN 1.126 nan 8.190 nan 0.000 0.427 154 G N 3.087 111.916 108.800 0.049 0.000 2.367 154 G HA2 0.371 4.331 3.960 0.000 0.000 0.272 154 G HA3 0.371 4.331 3.960 0.000 0.000 0.272 154 G C -1.428 173.476 174.900 0.007 0.000 1.271 154 G CA -0.405 44.716 45.100 0.034 0.000 0.893 154 G HN 0.528 nan 8.290 nan 0.000 0.485 155 V N 0.695 120.604 119.914 -0.009 0.000 2.607 155 V HA 0.644 4.764 4.120 0.000 0.000 0.289 155 V C 0.376 176.422 176.094 -0.079 0.000 1.053 155 V CA 0.030 62.305 62.300 -0.042 0.000 0.996 155 V CB 1.348 33.144 31.823 -0.045 0.000 0.995 155 V HN 0.800 nan 8.190 nan 0.000 0.476 156 T N 3.283 117.776 114.554 -0.101 0.000 2.863 156 T HA 0.665 5.015 4.350 0.000 0.000 0.285 156 T C -0.171 174.410 174.700 -0.198 0.000 1.009 156 T CA -0.298 61.723 62.100 -0.132 0.000 0.989 156 T CB 1.682 70.504 68.868 -0.075 0.000 1.004 156 T HN 0.921 nan 8.240 nan 0.000 0.455 157 A N 2.073 124.724 122.820 -0.282 0.000 2.289 157 A HA 0.665 4.985 4.320 0.000 0.000 0.298 157 A C 0.245 177.780 177.584 -0.082 0.000 1.208 157 A CA -0.482 51.356 52.037 -0.331 0.000 0.845 157 A CB 0.510 19.144 19.000 -0.610 0.000 1.125 157 A HN 0.630 nan 8.150 nan 0.000 0.517 158 S N 1.869 117.532 115.700 -0.062 0.000 2.566 158 S HA 0.561 5.031 4.470 0.000 0.000 0.324 158 S C -0.302 174.317 174.600 0.032 0.000 1.081 158 S CA -0.344 57.858 58.200 0.005 0.000 1.105 158 S CB 0.603 63.796 63.200 -0.011 0.000 0.981 158 S HN 0.998 nan 8.310 nan 0.000 0.464 159 S N 3.254 118.977 115.700 0.039 0.000 2.472 159 S HA 0.373 4.843 4.470 0.000 0.000 0.303 159 S C 0.336 174.932 174.600 -0.006 0.000 1.099 159 S CA -0.609 57.598 58.200 0.012 0.000 1.077 159 S CB 1.245 64.397 63.200 -0.080 0.000 1.031 159 S HN 0.725 nan 8.310 nan 0.000 0.487 160 D N 2.348 122.752 120.400 0.006 0.000 2.371 160 D HA 0.137 4.777 4.640 0.000 0.000 0.221 160 D C 0.144 176.436 176.300 -0.014 0.000 0.986 160 D CA 0.980 54.984 54.000 0.008 0.000 0.899 160 D CB 0.261 41.081 40.800 0.032 0.000 0.902 160 D HN 0.461 nan 8.370 nan 0.000 0.530 161 T N -1.058 113.455 114.554 -0.069 0.000 2.893 161 T HA 0.189 4.539 4.350 0.000 0.000 0.291 161 T C 0.322 174.960 174.700 -0.104 0.000 1.028 161 T CA -0.704 61.358 62.100 -0.063 0.000 0.995 161 T CB 1.688 70.491 68.868 -0.109 0.000 1.051 161 T HN -0.168 nan 8.240 nan 0.000 0.470 162 F N 0.801 120.624 119.950 -0.212 0.000 2.335 162 F HA 0.157 4.684 4.527 0.000 0.000 0.296 162 F C 0.903 176.371 175.800 -0.553 0.000 1.091 162 F CA 1.097 58.856 58.000 -0.401 0.000 1.399 162 F CB 0.047 38.752 39.000 -0.491 0.000 1.067 162 F HN 0.672 nan 8.300 nan 0.000 0.520 163 Y N 0.641 120.876 120.300 -0.109 0.000 2.414 163 Y HA 0.141 4.691 4.550 0.000 0.000 0.248 163 Y C -0.416 175.289 175.900 -0.326 0.000 1.054 163 Y CA 0.424 58.411 58.100 -0.187 0.000 1.156 163 Y CB -1.907 36.535 38.460 -0.028 0.000 1.051 163 Y HN -0.238 nan 8.280 nan 0.000 0.485 164 P HA -0.110 nan 4.420 nan 0.000 0.217 164 P C 1.473 178.453 177.300 -0.534 0.000 1.150 164 P CA 2.191 65.115 63.100 -0.293 0.000 0.832 164 P CB -0.242 31.336 31.700 -0.203 0.000 0.787 165 G N 0.039 108.433 108.800 -0.678 0.000 2.498 165 G HA2 -0.210 3.750 3.960 0.000 0.000 0.219 165 G HA3 -0.210 3.750 3.960 0.000 0.000 0.219 165 G C 1.327 175.851 174.900 -0.626 0.000 1.119 165 G CA 0.333 44.860 45.100 -0.954 0.000 0.766 165 G HN 0.394 nan 8.290 nan 0.000 0.552 166 Q N -0.539 118.838 119.800 -0.706 0.000 2.189 166 Q HA 0.216 4.556 4.340 0.000 0.000 0.221 166 Q C -0.041 175.627 176.000 -0.554 0.000 0.848 166 Q CA -0.315 54.811 55.803 -1.128 0.000 1.007 166 Q CB 0.485 28.422 28.738 -1.334 0.000 1.116 166 Q HN 0.552 nan 8.270 nan 0.000 0.481 167 E N 1.792 121.797 120.200 -0.325 0.000 2.199 167 E HA -0.243 4.107 4.350 0.000 0.000 0.208 167 E C -0.869 175.575 176.600 -0.260 0.000 1.310 167 E CA 0.222 56.485 56.400 -0.228 0.000 0.709 167 E CB -0.313 29.406 29.700 0.032 0.000 1.127 167 E HN 0.348 nan 8.360 nan 0.000 0.354 168 R N 0.029 120.341 120.500 -0.312 0.000 2.349 168 R HA 0.204 4.544 4.340 0.000 0.000 0.299 168 R C 0.185 176.338 176.300 -0.246 0.000 1.027 168 R CA -0.175 55.837 56.100 -0.148 0.000 0.958 168 R CB 0.512 30.784 30.300 -0.047 0.000 1.047 168 R HN 0.201 nan 8.270 nan 0.000 0.468 169 Y N 0.010 120.340 120.300 0.051 0.000 2.481 169 Y HA 0.021 4.571 4.550 0.000 0.000 0.247 169 Y C 0.525 176.451 175.900 0.045 0.000 1.151 169 Y CA -0.443 57.681 58.100 0.040 0.000 1.238 169 Y CB 0.451 38.925 38.460 0.022 0.000 1.179 169 Y HN 0.545 nan 8.280 nan 0.000 0.524 170 D N 1.023 121.538 120.400 0.191 0.000 2.801 170 D HA 0.056 4.696 4.640 0.000 0.000 0.232 170 D C 0.174 176.525 176.300 0.085 0.000 1.128 170 D CA 0.169 54.258 54.000 0.148 0.000 1.003 170 D CB -0.520 40.380 40.800 0.166 0.000 1.110 170 D HN 0.229 nan 8.370 nan 0.000 0.477 171 T N -4.130 110.441 114.554 0.028 0.000 2.887 171 T HA 0.240 4.590 4.350 0.000 0.000 0.292 171 T C 0.829 175.528 174.700 -0.002 0.000 1.087 171 T CA -0.992 61.068 62.100 -0.068 0.000 1.009 171 T CB 1.150 69.956 68.868 -0.105 0.000 1.203 171 T HN 0.081 nan 8.240 nan 0.000 0.518 172 Y N 1.654 121.881 120.300 -0.121 0.000 2.081 172 Y HA -0.216 4.334 4.550 0.000 0.000 0.280 172 Y C 2.748 178.626 175.900 -0.037 0.000 1.163 172 Y CA 2.785 60.841 58.100 -0.073 0.000 1.135 172 Y CB -0.299 38.111 38.460 -0.084 0.000 0.970 172 Y HN 0.773 nan 8.280 nan 0.000 0.498 173 S N -0.967 114.635 115.700 -0.164 0.000 2.446 173 S HA 0.129 4.599 4.470 0.000 0.000 0.225 173 S C 1.764 176.303 174.600 -0.102 0.000 1.016 173 S CA 0.608 58.681 58.200 -0.212 0.000 0.943 173 S CB -0.434 62.731 63.200 -0.059 0.000 0.786 173 S HN 1.036 nan 8.310 nan 0.000 0.508 174 G N 2.280 111.065 108.800 -0.025 0.000 2.179 174 G HA2 -0.293 3.667 3.960 0.000 0.000 0.257 174 G HA3 -0.293 3.667 3.960 0.000 0.000 0.257 174 G C -0.006 174.997 174.900 0.173 0.000 1.010 174 G CA 0.448 45.589 45.100 0.070 0.000 0.736 174 G HN 1.014 nan 8.290 nan 0.000 0.513 175 R N -2.074 118.492 120.500 0.110 0.000 2.855 175 R HA 0.836 5.176 4.340 0.000 0.000 0.266 175 R C -1.356 174.955 176.300 0.019 0.000 1.034 175 R CA -1.043 55.152 56.100 0.159 0.000 0.944 175 R CB 1.850 32.212 30.300 0.103 0.000 1.219 175 R HN 0.309 nan 8.270 nan 0.000 0.474 176 V N 1.406 121.352 119.914 0.053 0.000 2.638 176 V HA 0.241 4.361 4.120 0.000 0.000 0.306 176 V C 0.150 176.305 176.094 0.102 0.000 1.052 176 V CA -1.058 61.232 62.300 -0.017 0.000 0.885 176 V CB 1.871 33.592 31.823 -0.170 0.000 0.999 176 V HN 0.644 nan 8.190 nan 0.000 0.424 177 V N 5.737 125.729 119.914 0.131 0.000 2.953 177 V HA -0.024 4.096 4.120 0.000 0.000 0.304 177 V C 1.930 178.135 176.094 0.185 0.000 1.138 177 V CA 1.074 63.475 62.300 0.168 0.000 1.266 177 V CB 0.754 32.704 31.823 0.213 0.000 0.923 177 V HN 1.000 nan 8.190 nan 0.000 0.505 178 R N 3.422 124.004 120.500 0.137 0.000 2.113 178 R HA -0.271 4.069 4.340 0.000 0.000 0.244 178 R C 2.003 178.357 176.300 0.089 0.000 1.142 178 R CA 2.762 58.922 56.100 0.101 0.000 0.953 178 R CB -0.644 29.702 30.300 0.076 0.000 0.860 178 R HN 1.008 nan 8.270 nan 0.000 0.438 179 H N -0.803 118.257 119.070 -0.017 0.000 2.426 179 H HA -0.159 4.397 4.556 0.000 0.000 0.298 179 H C 1.123 176.263 175.328 -0.314 0.000 1.107 179 H CA 2.365 58.303 56.048 -0.183 0.000 1.298 179 H CB -0.193 29.417 29.762 -0.254 0.000 1.377 179 H HN 0.307 nan 8.280 nan 0.000 0.519 180 F N -0.124 119.830 119.950 0.007 0.000 2.721 180 F HA 0.171 4.698 4.527 0.000 0.000 0.301 180 F C 0.726 176.503 175.800 -0.040 0.000 1.096 180 F CA -0.346 57.626 58.000 -0.046 0.000 1.308 180 F CB 0.332 39.346 39.000 0.022 0.000 1.086 180 F HN -0.181 nan 8.300 nan 0.000 0.587 181 K N 0.933 121.403 120.400 0.118 0.000 2.447 181 K HA 0.180 4.500 4.320 0.000 0.000 0.281 181 K C 1.163 177.778 176.600 0.025 0.000 1.031 181 K CA 0.735 57.089 56.287 0.112 0.000 1.019 181 K CB 0.049 32.608 32.500 0.098 0.000 0.918 181 K HN 0.384 nan 8.250 nan 0.000 0.476 182 G N 1.823 110.652 108.800 0.048 0.000 2.162 182 G HA2 -0.359 3.601 3.960 0.000 0.000 0.260 182 G HA3 -0.359 3.601 3.960 0.000 0.000 0.260 182 G C 1.022 175.839 174.900 -0.138 0.000 0.976 182 G CA 0.958 46.039 45.100 -0.032 0.000 0.655 182 G HN 0.606 nan 8.290 nan 0.000 0.533 183 S N -0.726 114.898 115.700 -0.128 0.000 2.387 183 S HA 0.055 4.525 4.470 0.000 0.000 0.226 183 S C 2.265 176.616 174.600 -0.414 0.000 1.026 183 S CA 1.607 59.586 58.200 -0.369 0.000 0.972 183 S CB -0.270 62.882 63.200 -0.080 0.000 0.814 183 S HN 0.692 nan 8.310 nan 0.000 0.477 184 M N 1.602 121.209 119.600 0.012 0.000 2.117 184 M HA -0.082 4.398 4.480 0.000 0.000 0.262 184 M C 2.358 178.673 176.300 0.025 0.000 1.065 184 M CA 2.019 57.425 55.300 0.178 0.000 1.114 184 M CB -0.262 32.507 32.600 0.282 0.000 1.361 184 M HN 0.499 nan 8.290 nan 0.000 0.408 185 E N -0.038 120.145 120.200 -0.029 0.000 2.085 185 E HA -0.299 4.051 4.350 0.000 0.000 0.194 185 E C 1.790 178.329 176.600 -0.101 0.000 0.994 185 E CA 1.794 58.168 56.400 -0.043 0.000 0.801 185 E CB -0.034 29.641 29.700 -0.041 0.000 0.743 185 E HN 0.590 nan 8.360 nan 0.000 0.453 186 E N -0.022 120.031 120.200 -0.245 0.000 2.031 186 E HA -0.190 4.160 4.350 0.000 0.000 0.193 186 E C 1.675 178.167 176.600 -0.181 0.000 0.994 186 E CA 2.050 58.256 56.400 -0.323 0.000 0.800 186 E CB -0.401 28.930 29.700 -0.614 0.000 0.752 186 E HN 0.434 nan 8.360 nan 0.000 0.447 187 W N 0.635 121.925 121.300 -0.015 0.000 2.363 187 W HA -0.152 4.508 4.660 0.000 0.000 0.296 187 W C 2.548 179.027 176.519 -0.066 0.000 1.212 187 W CA 0.560 57.873 57.345 -0.054 0.000 1.260 187 W CB -0.261 29.132 29.460 -0.110 0.000 1.131 187 W HN 0.175 nan 8.180 nan 0.000 0.530 188 Q N 0.507 120.385 119.800 0.131 0.000 2.061 188 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 188 Q C 2.527 178.560 176.000 0.054 0.000 0.984 188 Q CA 1.844 57.684 55.803 0.062 0.000 0.846 188 Q CB -0.610 28.149 28.738 0.035 0.000 0.902 188 Q HN 0.342 nan 8.270 nan 0.000 0.421 189 A N 0.474 123.316 122.820 0.036 0.000 1.969 189 A HA -0.124 4.196 4.320 0.000 0.000 0.218 189 A C 1.850 179.461 177.584 0.045 0.000 1.169 189 A CA 1.160 53.213 52.037 0.026 0.000 0.635 189 A CB -0.347 18.651 19.000 -0.002 0.000 0.810 189 A HN 0.310 nan 8.150 nan 0.000 0.445 190 M N -1.162 118.485 119.600 0.079 0.000 2.618 190 M HA 0.174 4.654 4.480 0.000 0.000 0.240 190 M C 1.301 177.650 176.300 0.082 0.000 1.123 190 M CA 0.768 56.126 55.300 0.096 0.000 1.060 190 M CB 0.197 32.897 32.600 0.166 0.000 1.535 190 M HN 0.599 nan 8.290 nan 0.000 0.507 191 G N 0.527 109.370 108.800 0.072 0.000 2.157 191 G HA2 -0.203 3.757 3.960 0.000 0.000 0.248 191 G HA3 -0.203 3.757 3.960 0.000 0.000 0.248 191 G C 0.076 175.000 174.900 0.039 0.000 0.979 191 G CA -0.227 44.909 45.100 0.061 0.000 0.650 191 G HN 0.308 nan 8.290 nan 0.000 0.529 192 V N 1.906 121.839 119.914 0.032 0.000 2.599 192 V HA 0.166 4.286 4.120 0.000 0.000 0.300 192 V C 1.908 177.952 176.094 -0.082 0.000 1.034 192 V CA 1.128 63.403 62.300 -0.041 0.000 1.115 192 V CB 1.155 32.930 31.823 -0.080 0.000 0.934 192 V HN 0.407 nan 8.190 nan 0.000 0.485 193 M N 3.251 122.789 119.600 -0.104 0.000 2.236 193 M HA 0.086 4.566 4.480 0.000 0.000 0.266 193 M C 0.625 176.822 176.300 -0.171 0.000 1.070 193 M CA 1.071 56.293 55.300 -0.130 0.000 1.137 193 M CB -0.060 32.480 32.600 -0.100 0.000 1.378 193 M HN 0.959 nan 8.290 nan 0.000 0.426 194 N N -1.568 117.012 118.700 -0.200 0.000 3.185 194 N HA 0.165 4.905 4.740 0.000 0.000 0.238 194 N C -2.012 173.354 175.510 -0.239 0.000 1.451 194 N CA -0.673 52.269 53.050 -0.182 0.000 0.888 194 N CB 1.137 39.570 38.487 -0.091 0.000 1.413 194 N HN 0.017 nan 8.380 nan 0.000 0.511 195 Y N -0.349 119.905 120.300 -0.076 0.000 2.409 195 Y HA 0.470 5.021 4.550 0.000 0.000 0.339 195 Y C 0.310 176.164 175.900 -0.077 0.000 1.033 195 Y CA -0.311 57.733 58.100 -0.093 0.000 1.094 195 Y CB 1.729 40.116 38.460 -0.121 0.000 1.210 195 Y HN 0.789 nan 8.280 nan 0.000 0.456 196 E N 0.303 120.575 120.200 0.119 0.000 2.368 196 E HA 0.468 4.818 4.350 0.000 0.000 0.257 196 E C -1.015 175.614 176.600 0.049 0.000 1.022 196 E CA -0.779 55.661 56.400 0.068 0.000 0.886 196 E CB 1.105 30.831 29.700 0.044 0.000 1.740 196 E HN 0.526 nan 8.360 nan 0.000 0.456 197 M N -0.604 119.019 119.600 0.038 0.000 2.289 197 M HA 0.334 4.814 4.480 0.000 0.000 0.335 197 M C -0.102 176.210 176.300 0.019 0.000 0.961 197 M CA 0.210 55.527 55.300 0.028 0.000 1.018 197 M CB 0.705 33.327 32.600 0.037 0.000 1.678 197 M HN 0.497 nan 8.290 nan 0.000 0.589 198 E N -0.570 119.639 120.200 0.015 0.000 2.500 198 E HA 0.069 4.419 4.350 0.000 0.000 0.217 198 E C 1.830 178.427 176.600 -0.006 0.000 0.848 198 E CA 0.587 56.991 56.400 0.006 0.000 1.217 198 E CB 0.380 30.086 29.700 0.010 0.000 1.217 198 E HN 0.308 nan 8.360 nan 0.000 0.573 199 S N 0.825 116.524 115.700 -0.003 0.000 2.383 199 S HA -0.081 4.389 4.470 0.000 0.000 0.227 199 S C 2.216 176.807 174.600 -0.015 0.000 1.026 199 S CA 0.938 59.132 58.200 -0.010 0.000 0.981 199 S CB -0.253 62.943 63.200 -0.007 0.000 0.818 199 S HN 0.221 nan 8.310 nan 0.000 0.472 200 A N 1.752 124.567 122.820 -0.007 0.000 1.902 200 A HA -0.040 4.280 4.320 0.000 0.000 0.217 200 A C 2.440 180.024 177.584 0.000 0.000 1.181 200 A CA 2.164 54.203 52.037 0.004 0.000 0.623 200 A CB -1.678 17.331 19.000 0.015 0.000 0.818 200 A HN 0.576 nan 8.150 nan 0.000 0.443 201 T N -0.019 114.527 114.554 -0.013 0.000 2.701 201 T HA -0.113 4.237 4.350 0.000 0.000 0.263 201 T C 1.875 176.489 174.700 -0.143 0.000 1.040 201 T CA 1.477 63.552 62.100 -0.042 0.000 1.147 201 T CB -0.421 68.435 68.868 -0.020 0.000 0.865 201 T HN 0.337 nan 8.240 nan 0.000 0.426 202 L N 1.155 122.302 121.223 -0.126 0.000 1.989 202 L HA -0.027 4.313 4.340 0.000 0.000 0.211 202 L C 2.190 178.964 176.870 -0.160 0.000 1.071 202 L CA 1.742 56.476 54.840 -0.177 0.000 0.749 202 L CB -0.769 41.225 42.059 -0.108 0.000 0.890 202 L HN 0.251 nan 8.230 nan 0.000 0.431 203 L N -1.350 119.829 121.223 -0.074 0.000 2.056 203 L HA -0.174 4.166 4.340 0.000 0.000 0.207 203 L C 2.344 179.211 176.870 -0.006 0.000 1.078 203 L CA 1.655 56.480 54.840 -0.025 0.000 0.749 203 L CB -1.202 40.865 42.059 0.013 0.000 0.901 203 L HN 0.308 nan 8.230 nan 0.000 0.433 204 T N 0.657 115.206 114.554 -0.009 0.000 2.737 204 T HA -0.208 4.142 4.350 0.000 0.000 0.265 204 T C 1.866 176.476 174.700 -0.149 0.000 1.038 204 T CA 1.883 64.001 62.100 0.029 0.000 1.144 204 T CB -0.252 68.659 68.868 0.072 0.000 0.866 204 T HN 0.444 nan 8.240 nan 0.000 0.434 205 M N 0.295 119.669 119.600 -0.377 0.000 2.229 205 M HA -0.004 4.476 4.480 0.000 0.000 0.264 205 M C 2.197 178.243 176.300 -0.424 0.000 1.063 205 M CA 1.458 56.308 55.300 -0.750 0.000 1.114 205 M CB -1.072 30.619 32.600 -1.515 0.000 1.387 205 M HN 0.182 nan 8.290 nan 0.000 0.420 206 C N 1.394 120.526 119.300 -0.278 0.000 2.500 206 C HA 0.183 4.643 4.460 0.000 0.000 0.279 206 C C 3.285 178.258 174.990 -0.028 0.000 1.288 206 C CA 0.929 59.861 59.018 -0.143 0.000 1.710 206 C CB -1.151 26.534 27.740 -0.092 0.000 2.052 206 C HN 0.759 nan 8.230 nan 0.000 0.488 207 A N 1.131 123.973 122.820 0.036 0.000 2.024 207 A HA -0.145 4.175 4.320 0.000 0.000 0.220 207 A C 2.145 179.831 177.584 0.170 0.000 1.164 207 A CA 2.191 54.325 52.037 0.161 0.000 0.643 207 A CB -0.606 18.571 19.000 0.295 0.000 0.806 207 A HN 0.724 nan 8.150 nan 0.000 0.451 208 S N -2.011 113.669 115.700 -0.033 0.000 2.556 208 S HA 0.172 4.642 4.470 0.000 0.000 0.216 208 S C 0.928 175.481 174.600 -0.078 0.000 0.970 208 S CA 0.264 58.343 58.200 -0.203 0.000 0.912 208 S CB 0.084 62.942 63.200 -0.571 0.000 0.790 208 S HN 0.636 nan 8.310 nan 0.000 0.504 209 Q N 0.260 120.042 119.800 -0.030 0.000 2.086 209 Q HA 0.341 4.681 4.340 0.000 0.000 0.220 209 Q C 0.604 176.621 176.000 0.028 0.000 0.792 209 Q CA 0.044 55.846 55.803 -0.001 0.000 1.062 209 Q CB 1.092 29.820 28.738 -0.015 0.000 1.198 209 Q HN 0.626 nan 8.270 nan 0.000 0.466 210 G N 1.542 110.370 108.800 0.046 0.000 2.176 210 G HA2 -0.271 3.689 3.960 0.000 0.000 0.252 210 G HA3 -0.271 3.689 3.960 0.000 0.000 0.252 210 G C -0.111 174.833 174.900 0.072 0.000 1.024 210 G CA 0.206 45.343 45.100 0.061 0.000 0.755 210 G HN 0.261 nan 8.290 nan 0.000 0.507 211 L N -0.543 120.727 121.223 0.078 0.000 2.331 211 L HA 0.636 4.976 4.340 0.000 0.000 0.275 211 L C 0.958 177.907 176.870 0.132 0.000 1.022 211 L CA -1.135 53.784 54.840 0.131 0.000 0.812 211 L CB 1.346 43.506 42.059 0.168 0.000 1.257 211 L HN 0.069 nan 8.230 nan 0.000 0.435 212 R N 1.783 122.375 120.500 0.153 0.000 2.297 212 R HA 0.756 5.096 4.340 0.000 0.000 0.308 212 R C -0.698 175.704 176.300 0.169 0.000 1.029 212 R CA -0.459 55.717 56.100 0.125 0.000 0.929 212 R CB 1.577 31.927 30.300 0.084 0.000 1.046 212 R HN 0.714 nan 8.270 nan 0.000 0.461 213 A N 1.440 124.334 122.820 0.123 0.000 2.475 213 A HA 0.823 5.143 4.320 0.000 0.000 0.301 213 A C -0.763 176.865 177.584 0.074 0.000 1.059 213 A CA -0.645 51.466 52.037 0.124 0.000 0.710 213 A CB 2.234 21.283 19.000 0.082 0.000 1.288 213 A HN 0.763 nan 8.150 nan 0.000 0.408 214 G N -0.462 108.378 108.800 0.066 0.000 2.680 214 G HA2 0.704 4.664 3.960 0.000 0.000 0.290 214 G HA3 0.704 4.664 3.960 0.000 0.000 0.290 214 G C -1.241 173.680 174.900 0.035 0.000 1.355 214 G CA -0.511 44.611 45.100 0.037 0.000 0.903 214 G HN 1.318 nan 8.290 nan 0.000 0.474 215 M N 1.435 121.048 119.600 0.022 0.000 2.224 215 M HA 0.677 5.157 4.480 0.000 0.000 0.281 215 M C -1.859 174.451 176.300 0.017 0.000 1.025 215 M CA -0.701 54.612 55.300 0.021 0.000 0.954 215 M CB 1.909 34.518 32.600 0.016 0.000 1.639 215 M HN 0.739 nan 8.290 nan 0.000 0.461 216 V N 4.168 124.094 119.914 0.020 0.000 2.823 216 V HA 1.061 5.181 4.120 0.000 0.000 0.312 216 V C -1.560 174.548 176.094 0.024 0.000 1.072 216 V CA 0.133 62.446 62.300 0.021 0.000 0.937 216 V CB 1.988 33.824 31.823 0.021 0.000 1.013 216 V HN 1.217 nan 8.190 nan 0.000 0.430 217 A N 3.544 126.379 122.820 0.026 0.000 2.547 217 A HA 0.859 5.179 4.320 0.000 0.000 0.297 217 A C -0.293 177.307 177.584 0.027 0.000 1.056 217 A CA -0.112 51.940 52.037 0.025 0.000 0.688 217 A CB 1.732 20.743 19.000 0.020 0.000 1.282 217 A HN 1.598 nan 8.150 nan 0.000 0.400 218 G N 0.316 109.131 108.800 0.025 0.000 2.338 218 G HA2 0.523 4.483 3.960 0.000 0.000 0.298 218 G HA3 0.523 4.483 3.960 0.000 0.000 0.298 218 G C -0.321 174.584 174.900 0.008 0.000 1.140 218 G CA -0.350 44.760 45.100 0.018 0.000 0.860 218 G HN 0.994 nan 8.290 nan 0.000 0.470 219 V N 3.787 123.699 119.914 -0.003 0.000 2.479 219 V HA 0.068 4.188 4.120 0.000 0.000 0.281 219 V C 1.374 177.463 176.094 -0.008 0.000 1.031 219 V CA 0.204 62.498 62.300 -0.011 0.000 1.038 219 V CB 0.482 32.289 31.823 -0.028 0.000 0.981 219 V HN 0.765 nan 8.190 nan 0.000 0.478 220 I N 3.167 123.739 120.570 0.003 0.000 4.035 220 I HA 0.471 4.641 4.170 0.000 0.000 0.321 220 I C 0.390 176.513 176.117 0.011 0.000 1.289 220 I CA 0.387 61.692 61.300 0.008 0.000 1.236 220 I CB 0.873 38.885 38.000 0.019 0.000 1.076 220 I HN 0.434 nan 8.210 nan 0.000 0.418 221 V N 1.177 121.096 119.914 0.009 0.000 3.147 221 V HA 0.512 4.632 4.120 0.000 0.000 0.306 221 V C -1.868 174.222 176.094 -0.006 0.000 1.209 221 V CA -0.594 61.711 62.300 0.009 0.000 1.023 221 V CB 2.459 34.298 31.823 0.026 0.000 1.059 221 V HN 0.361 nan 8.190 nan 0.000 0.435 222 N N 3.592 122.287 118.700 -0.009 0.000 2.448 222 N HA 0.418 5.158 4.740 0.000 0.000 0.279 222 N C 0.505 176.013 175.510 -0.005 0.000 1.025 222 N CA -0.600 52.437 53.050 -0.022 0.000 0.898 222 N CB 1.935 40.396 38.487 -0.042 0.000 1.303 222 N HN 0.636 nan 8.380 nan 0.000 0.495 223 R N 0.926 121.429 120.500 0.005 0.000 2.285 223 R HA -0.034 4.306 4.340 0.000 0.000 0.213 223 R C 1.223 177.536 176.300 0.022 0.000 1.068 223 R CA 1.194 57.309 56.100 0.024 0.000 1.004 223 R CB -0.376 29.956 30.300 0.053 0.000 0.873 223 R HN 0.695 nan 8.270 nan 0.000 0.467 224 T N -3.594 110.964 114.554 0.006 0.000 3.022 224 T HA 0.137 4.487 4.350 0.000 0.000 0.250 224 T C 0.904 175.606 174.700 0.003 0.000 1.060 224 T CA -0.175 61.929 62.100 0.006 0.000 1.013 224 T CB 0.558 69.424 68.868 -0.004 0.000 0.982 224 T HN 0.074 nan 8.240 nan 0.000 0.508 237 T N 1.149 115.721 114.554 0.030 0.000 2.894 237 T HA -0.013 4.337 4.350 0.000 0.000 0.258 237 T C 1.461 176.197 174.700 0.060 0.000 1.043 237 T CA 1.349 63.462 62.100 0.022 0.000 1.141 237 T CB -0.020 68.839 68.868 -0.016 0.000 0.873 237 T HN 0.385 nan 8.240 nan 0.000 0.449 238 E N 1.040 121.262 120.200 0.037 0.000 2.085 238 E HA -0.143 4.207 4.350 0.000 0.000 0.194 238 E C 2.227 178.851 176.600 0.039 0.000 0.994 238 E CA 1.273 57.691 56.400 0.030 0.000 0.801 238 E CB -0.026 29.680 29.700 0.009 0.000 0.743 238 E HN 0.327 nan 8.360 nan 0.000 0.453 239 S N -0.215 115.511 115.700 0.043 0.000 2.382 239 S HA -0.167 4.303 4.470 0.000 0.000 0.228 239 S C 1.718 176.343 174.600 0.043 0.000 1.027 239 S CA 0.698 58.915 58.200 0.028 0.000 0.991 239 S CB -0.432 62.779 63.200 0.018 0.000 0.823 239 S HN 0.405 nan 8.310 nan 0.000 0.469 240 H N 1.238 120.301 119.070 -0.012 0.000 2.289 240 H HA -0.126 4.430 4.556 0.000 0.000 0.296 240 H C 2.448 177.770 175.328 -0.009 0.000 1.091 240 H CA 1.779 57.821 56.048 -0.009 0.000 1.274 240 H CB -0.348 29.411 29.762 -0.004 0.000 1.364 240 H HN 0.434 nan 8.280 nan 0.000 0.490 241 A N 0.231 123.135 122.820 0.139 0.000 1.902 241 A HA -0.102 4.218 4.320 0.000 0.000 0.217 241 A C 2.856 180.458 177.584 0.029 0.000 1.181 241 A CA 1.455 53.537 52.037 0.075 0.000 0.623 241 A CB -0.855 18.179 19.000 0.057 0.000 0.818 241 A HN 0.257 nan 8.150 nan 0.000 0.443 242 V N 0.239 120.162 119.914 0.014 0.000 2.287 242 V HA -0.267 3.853 4.120 0.000 0.000 0.248 242 V C 2.606 178.686 176.094 -0.024 0.000 1.053 242 V CA 2.520 64.814 62.300 -0.009 0.000 1.027 242 V CB -0.588 31.223 31.823 -0.021 0.000 0.646 242 V HN 0.620 nan 8.190 nan 0.000 0.447 243 K N 0.387 120.764 120.400 -0.039 0.000 2.063 243 K HA -0.157 4.163 4.320 0.000 0.000 0.208 243 K C 1.784 178.354 176.600 -0.050 0.000 1.048 243 K CA 1.808 58.058 56.287 -0.061 0.000 0.928 243 K CB -0.567 31.867 32.500 -0.109 0.000 0.713 243 K HN 0.477 nan 8.250 nan 0.000 0.442 244 I N -0.607 119.941 120.570 -0.037 0.000 2.179 244 I HA -0.239 3.931 4.170 0.000 0.000 0.242 244 I C 2.191 178.299 176.117 -0.015 0.000 1.088 244 I CA 0.969 62.257 61.300 -0.021 0.000 1.357 244 I CB -0.276 37.728 38.000 0.006 0.000 1.051 244 I HN 0.015 nan 8.210 nan 0.000 0.409 245 V N 0.419 120.328 119.914 -0.008 0.000 2.427 245 V HA -0.196 3.924 4.120 0.000 0.000 0.248 245 V C 2.358 178.445 176.094 -0.013 0.000 1.051 245 V CA 1.568 63.865 62.300 -0.006 0.000 1.048 245 V CB 0.159 31.983 31.823 0.003 0.000 0.666 245 V HN 0.205 nan 8.190 nan 0.000 0.456 246 V N 0.122 120.025 119.914 -0.019 0.000 2.307 246 V HA -0.213 3.907 4.120 0.000 0.000 0.245 246 V C 2.503 178.583 176.094 -0.024 0.000 1.045 246 V CA 2.292 64.579 62.300 -0.022 0.000 1.024 246 V CB -0.662 31.145 31.823 -0.026 0.000 0.651 246 V HN 0.698 nan 8.190 nan 0.000 0.449 247 E N 0.936 121.119 120.200 -0.028 0.000 2.110 247 E HA -0.174 4.176 4.350 0.000 0.000 0.193 247 E C 2.078 178.662 176.600 -0.027 0.000 0.988 247 E CA 1.668 58.051 56.400 -0.029 0.000 0.804 247 E CB -0.458 29.222 29.700 -0.034 0.000 0.745 247 E HN 0.504 nan 8.360 nan 0.000 0.458 248 A N 0.879 123.684 122.820 -0.026 0.000 1.902 248 A HA -0.040 4.280 4.320 0.000 0.000 0.217 248 A C 2.474 180.042 177.584 -0.027 0.000 1.181 248 A CA 2.019 54.039 52.037 -0.028 0.000 0.623 248 A CB -1.091 17.894 19.000 -0.025 0.000 0.818 248 A HN 0.410 nan 8.150 nan 0.000 0.443 249 A N 0.099 122.905 122.820 -0.023 0.000 1.908 249 A HA -0.225 4.095 4.320 0.000 0.000 0.218 249 A C 2.218 179.787 177.584 -0.024 0.000 1.181 249 A CA 1.677 53.700 52.037 -0.024 0.000 0.627 249 A CB -0.539 18.448 19.000 -0.022 0.000 0.818 249 A HN 0.583 nan 8.150 nan 0.000 0.445 250 R N -0.684 119.802 120.500 -0.023 0.000 2.105 250 R HA -0.134 4.206 4.340 0.000 0.000 0.239 250 R C 2.203 178.490 176.300 -0.021 0.000 1.135 250 R CA 1.657 57.745 56.100 -0.021 0.000 0.967 250 R CB -0.318 29.970 30.300 -0.020 0.000 0.861 250 R HN 0.516 nan 8.270 nan 0.000 0.442 251 R N 0.292 120.778 120.500 -0.024 0.000 2.276 251 R HA 0.027 4.367 4.340 0.000 0.000 0.203 251 R C 1.537 177.823 176.300 -0.025 0.000 1.017 251 R CA 0.631 56.716 56.100 -0.025 0.000 1.010 251 R CB 0.088 30.369 30.300 -0.032 0.000 0.900 251 R HN 0.216 nan 8.270 nan 0.000 0.469 252 L N 0.237 121.445 121.223 -0.025 0.000 2.693 252 L HA 0.206 4.546 4.340 0.000 0.000 0.235 252 L C 0.574 177.430 176.870 -0.022 0.000 1.127 252 L CA -0.224 54.602 54.840 -0.024 0.000 0.914 252 L CB 0.229 42.272 42.059 -0.027 0.000 1.193 252 L HN 0.035 nan 8.230 nan 0.000 0.502 253 L N 0.000 121.210 121.223 -0.021 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 253 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502