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 1jdt_1_B DATA FIRST_RESID 2 DATA SEQUENCE NPVHILAKKG EVAERVLVVG DPGRARLLST LLQNPKLTNE NRGFLVYTGK DATA SEQUENCE YNGETVSIAT HGIGGPSIAI VLEELAMLGA NVFIRYGTTG ALVPYINLGE DATA SEQUENCE YIIVTGASYN QGGLFYQYLR DNACVASTPD FELTNKLVTS FSKRNLKYYV DATA SEQUENCE GNVFSSDAFY AEDEEFVKKW SSRGNIAVEM ECATLFTLSK VKGWKSATVL DATA SEQUENCE VVSDNLAKXX XXITKEELEK SVMDGAKAVL DTLTS 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.516 175.510 0.010 0.000 1.280 2 N CA 0.000 53.056 53.050 0.009 0.000 0.885 2 N CB 0.000 38.488 38.487 0.001 0.000 1.341 3 P HA 0.018 nan 4.420 nan 0.000 0.262 3 P C 1.085 178.385 177.300 0.000 0.000 1.182 3 P CA -0.276 62.839 63.100 0.025 0.000 0.761 3 P CB 0.687 32.398 31.700 0.018 0.000 0.795 4 V N -0.738 119.171 119.914 -0.007 0.000 3.621 4 V HA 0.102 4.222 4.120 0.000 0.000 0.285 4 V C 0.796 176.711 176.094 -0.298 0.000 1.346 4 V CA 0.872 63.084 62.300 -0.147 0.000 1.104 4 V CB -0.909 30.785 31.823 -0.214 0.000 0.913 4 V HN 0.497 nan 8.190 nan 0.000 0.432 5 H N 0.036 119.060 119.070 -0.076 0.000 2.426 5 H HA 0.483 5.039 4.556 0.000 0.000 0.286 5 H C 0.551 175.819 175.328 -0.100 0.000 0.990 5 H CA 0.197 56.178 56.048 -0.111 0.000 1.237 5 H CB 0.467 30.071 29.762 -0.265 0.000 1.466 5 H HN 0.220 nan 8.280 nan 0.000 0.525 6 I N 2.946 123.523 120.570 0.012 0.000 2.291 6 I HA 0.070 4.240 4.170 0.000 0.000 0.290 6 I C -0.157 175.960 176.117 -0.000 0.000 1.050 6 I CA 0.196 61.491 61.300 -0.008 0.000 1.245 6 I CB 0.452 38.428 38.000 -0.040 0.000 1.405 6 I HN 0.297 nan 8.210 nan 0.000 0.478 7 L N 5.913 127.139 121.223 0.004 0.000 3.035 7 L HA 0.390 4.730 4.340 0.000 0.000 0.232 7 L C 0.951 177.816 176.870 -0.008 0.000 1.341 7 L CA -0.250 54.587 54.840 -0.005 0.000 1.177 7 L CB -0.190 41.865 42.059 -0.006 0.000 1.555 7 L HN 0.580 nan 8.230 nan 0.000 0.473 8 A N 0.342 123.156 122.820 -0.009 0.000 2.302 8 A HA 0.537 4.857 4.320 0.000 0.000 0.285 8 A C 0.224 177.802 177.584 -0.010 0.000 1.105 8 A CA -0.571 51.457 52.037 -0.014 0.000 0.816 8 A CB 0.738 19.729 19.000 -0.016 0.000 1.067 8 A HN 0.141 nan 8.150 nan 0.000 0.489 9 K N 1.476 121.870 120.400 -0.011 0.000 2.258 9 K HA 0.161 4.481 4.320 0.000 0.000 0.264 9 K C -0.065 176.531 176.600 -0.006 0.000 1.007 9 K CA -0.058 56.225 56.287 -0.007 0.000 0.941 9 K CB 0.557 33.053 32.500 -0.007 0.000 0.966 9 K HN 0.643 nan 8.250 nan 0.000 0.480 10 K N 0.007 120.405 120.400 -0.003 0.000 2.436 10 K HA 0.093 4.413 4.320 0.000 0.000 0.275 10 K C 0.978 177.575 176.600 -0.004 0.000 0.999 10 K CA 0.866 57.152 56.287 -0.003 0.000 0.980 10 K CB 0.212 32.713 32.500 0.001 0.000 0.919 10 K HN 0.852 nan 8.250 nan 0.000 0.484 11 G N 2.093 110.890 108.800 -0.006 0.000 2.217 11 G HA2 -0.299 3.661 3.960 0.000 0.000 0.246 11 G HA3 -0.299 3.661 3.960 0.000 0.000 0.246 11 G C 0.729 175.624 174.900 -0.008 0.000 0.990 11 G CA 0.217 45.313 45.100 -0.007 0.000 0.627 11 G HN 0.727 nan 8.290 nan 0.000 0.522 12 E N -0.471 119.724 120.200 -0.008 0.000 2.435 12 E HA 0.255 4.606 4.350 0.000 0.000 0.195 12 E C 0.415 177.010 176.600 -0.009 0.000 1.029 12 E CA 0.443 56.838 56.400 -0.008 0.000 0.865 12 E CB 0.451 30.145 29.700 -0.010 0.000 0.833 12 E HN 0.356 nan 8.360 nan 0.000 0.510 13 V N 1.467 121.372 119.914 -0.015 0.000 2.459 13 V HA 0.399 4.519 4.120 0.000 0.000 0.295 13 V C 0.136 176.208 176.094 -0.038 0.000 1.029 13 V CA -0.708 61.578 62.300 -0.022 0.000 0.874 13 V CB 1.403 33.212 31.823 -0.025 0.000 0.985 13 V HN 0.099 nan 8.190 nan 0.000 0.438 14 A N 3.269 126.062 122.820 -0.045 0.000 2.313 14 A HA 0.395 4.715 4.320 0.000 0.000 0.261 14 A C 1.019 178.535 177.584 -0.113 0.000 1.090 14 A CA -0.174 51.826 52.037 -0.061 0.000 0.807 14 A CB 0.231 19.202 19.000 -0.048 0.000 1.055 14 A HN 0.925 nan 8.150 nan 0.000 0.492 15 E N -0.057 120.074 120.200 -0.114 0.000 2.208 15 E HA -0.094 4.256 4.350 0.000 0.000 0.193 15 E C 0.029 176.478 176.600 -0.251 0.000 0.988 15 E CA 0.753 57.054 56.400 -0.164 0.000 0.828 15 E CB 0.059 29.694 29.700 -0.108 0.000 0.763 15 E HN 0.525 nan 8.360 nan 0.000 0.478 16 R N 0.910 121.296 120.500 -0.190 0.000 2.255 16 R HA 0.389 4.729 4.340 0.000 0.000 0.326 16 R C -0.994 175.194 176.300 -0.188 0.000 0.986 16 R CA -0.359 55.620 56.100 -0.203 0.000 0.847 16 R CB 1.962 32.192 30.300 -0.118 0.000 1.111 16 R HN -0.160 nan 8.270 nan 0.000 0.452 17 V N 4.527 124.297 119.914 -0.239 0.000 2.709 17 V HA 0.341 4.461 4.120 0.000 0.000 0.308 17 V C -0.479 175.617 176.094 0.004 0.000 1.062 17 V CA -0.930 61.305 62.300 -0.108 0.000 0.901 17 V CB 2.266 34.033 31.823 -0.093 0.000 1.003 17 V HN 0.639 nan 8.190 nan 0.000 0.425 18 L N 6.158 127.402 121.223 0.034 0.000 2.265 18 L HA 0.731 5.071 4.340 0.000 0.000 0.289 18 L C -0.415 176.537 176.870 0.136 0.000 1.033 18 L CA -0.537 54.345 54.840 0.071 0.000 0.814 18 L CB 1.367 43.434 42.059 0.013 0.000 1.203 18 L HN 0.684 nan 8.230 nan 0.000 0.423 19 V N 4.479 124.511 119.914 0.197 0.000 2.435 19 V HA 0.772 4.892 4.120 0.000 0.000 0.290 19 V C -0.304 175.921 176.094 0.218 0.000 1.030 19 V CA -0.497 61.941 62.300 0.230 0.000 0.881 19 V CB 1.420 33.427 31.823 0.306 0.000 0.983 19 V HN 0.566 nan 8.190 nan 0.000 0.445 20 V N 1.825 121.766 119.914 0.044 0.000 2.914 20 V HA 0.904 5.024 4.120 0.000 0.000 0.314 20 V C 0.981 176.695 176.094 -0.634 0.000 1.084 20 V CA 0.232 62.455 62.300 -0.129 0.000 0.963 20 V CB 1.447 33.254 31.823 -0.027 0.000 1.025 20 V HN 0.988 nan 8.190 nan 0.000 0.432 21 G N 1.061 109.436 108.800 -0.709 0.000 2.408 21 G HA2 -0.044 3.916 3.960 0.000 0.000 0.215 21 G HA3 -0.044 3.916 3.960 0.000 0.000 0.215 21 G C 0.329 175.031 174.900 -0.330 0.000 1.156 21 G CA 0.968 45.621 45.100 -0.745 0.000 0.793 21 G HN 0.882 nan 8.290 nan 0.000 0.535 22 D N -0.150 120.122 120.400 -0.212 0.000 2.249 22 D HA 0.346 4.986 4.640 0.000 0.000 0.246 22 D C -1.432 174.810 176.300 -0.098 0.000 1.114 22 D CA -2.454 51.463 54.000 -0.139 0.000 0.854 22 D CB 2.000 42.736 40.800 -0.107 0.000 1.132 22 D HN -0.092 nan 8.370 nan 0.000 0.461 23 P HA -0.044 nan 4.420 nan 0.000 0.215 23 P C 1.317 178.623 177.300 0.011 0.000 1.153 23 P CA 1.290 64.372 63.100 -0.031 0.000 0.853 23 P CB 0.173 31.836 31.700 -0.062 0.000 0.788 24 G N -0.261 108.528 108.800 -0.018 0.000 2.422 24 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 24 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 24 G C 1.756 176.647 174.900 -0.016 0.000 1.146 24 G CA 0.548 45.641 45.100 -0.011 0.000 0.769 24 G HN 0.226 nan 8.290 nan 0.000 0.547 25 R N 0.399 120.885 120.500 -0.024 0.000 2.115 25 R HA 0.122 4.462 4.340 0.000 0.000 0.226 25 R C 2.831 179.128 176.300 -0.006 0.000 1.100 25 R CA 1.158 57.246 56.100 -0.019 0.000 0.980 25 R CB -0.261 30.020 30.300 -0.031 0.000 0.875 25 R HN 0.293 nan 8.270 nan 0.000 0.445 26 A N 1.205 124.034 122.820 0.015 0.000 1.902 26 A HA -0.196 4.124 4.320 0.000 0.000 0.217 26 A C 2.155 179.694 177.584 -0.075 0.000 1.181 26 A CA 1.445 53.514 52.037 0.054 0.000 0.623 26 A CB -0.540 18.559 19.000 0.166 0.000 0.818 26 A HN 0.388 nan 8.150 nan 0.000 0.443 27 R N -0.700 119.761 120.500 -0.065 0.000 2.075 27 R HA -0.115 4.225 4.340 0.000 0.000 0.232 27 R C 2.045 178.193 176.300 -0.254 0.000 1.126 27 R CA 1.705 57.643 56.100 -0.270 0.000 0.963 27 R CB -0.432 29.848 30.300 -0.033 0.000 0.858 27 R HN 0.420 nan 8.270 nan 0.000 0.435 28 L N 1.080 122.232 121.223 -0.118 0.000 2.046 28 L HA -0.086 4.254 4.340 0.000 0.000 0.208 28 L C 1.941 178.762 176.870 -0.082 0.000 1.077 28 L CA 1.640 56.432 54.840 -0.079 0.000 0.747 28 L CB -0.311 41.729 42.059 -0.032 0.000 0.896 28 L HN 0.255 nan 8.230 nan 0.000 0.432 29 L N -0.547 120.631 121.223 -0.074 0.000 2.291 29 L HA -0.109 4.231 4.340 0.000 0.000 0.214 29 L C 2.553 179.361 176.870 -0.103 0.000 1.120 29 L CA 1.055 55.865 54.840 -0.050 0.000 0.799 29 L CB -0.628 41.433 42.059 0.003 0.000 0.925 29 L HN 0.513 nan 8.230 nan 0.000 0.446 30 S N -1.269 114.296 115.700 -0.224 0.000 2.469 30 S HA -0.164 4.306 4.470 0.000 0.000 0.238 30 S C 1.911 176.421 174.600 -0.150 0.000 0.998 30 S CA 1.285 59.327 58.200 -0.264 0.000 0.957 30 S CB -0.867 61.918 63.200 -0.691 0.000 0.764 30 S HN 0.573 nan 8.310 nan 0.000 0.514 31 T N -0.228 114.252 114.554 -0.123 0.000 3.163 31 T HA 0.227 4.577 4.350 0.000 0.000 0.260 31 T C 1.393 176.085 174.700 -0.014 0.000 1.156 31 T CA 0.401 62.464 62.100 -0.062 0.000 1.072 31 T CB -0.582 68.254 68.868 -0.052 0.000 0.937 31 T HN 0.447 nan 8.240 nan 0.000 0.528 32 L N -0.296 120.927 121.223 -0.000 0.000 2.529 32 L HA 0.414 4.754 4.340 0.000 0.000 0.223 32 L C 0.864 177.814 176.870 0.134 0.000 1.113 32 L CA -0.009 54.869 54.840 0.064 0.000 0.861 32 L CB -0.090 41.997 42.059 0.046 0.000 1.012 32 L HN 0.257 nan 8.230 nan 0.000 0.461 33 L N -0.340 120.931 121.223 0.081 0.000 2.416 33 L HA 0.256 4.596 4.340 0.000 0.000 0.262 33 L C 0.009 176.919 176.870 0.066 0.000 1.093 33 L CA -0.477 54.431 54.840 0.113 0.000 0.801 33 L CB 0.776 42.878 42.059 0.072 0.000 1.191 33 L HN 0.057 nan 8.230 nan 0.000 0.459 34 Q N 1.077 120.912 119.800 0.059 0.000 2.278 34 Q HA 0.174 4.514 4.340 0.000 0.000 0.257 34 Q C -0.196 175.821 176.000 0.029 0.000 0.928 34 Q CA -0.257 55.561 55.803 0.024 0.000 0.932 34 Q CB 0.910 29.649 28.738 0.002 0.000 1.221 34 Q HN 0.564 nan 8.270 nan 0.000 0.434 35 N N 1.723 120.436 118.700 0.023 0.000 2.738 35 N HA -0.132 4.608 4.740 0.000 0.000 0.249 35 N C -2.408 173.130 175.510 0.046 0.000 1.047 35 N CA -0.686 52.381 53.050 0.028 0.000 0.707 35 N CB -0.222 38.278 38.487 0.022 0.000 0.937 35 N HN 0.362 nan 8.380 nan 0.000 0.545 36 P HA 0.066 nan 4.420 nan 0.000 0.265 36 P C -0.641 176.738 177.300 0.132 0.000 1.193 36 P CA 0.639 63.796 63.100 0.095 0.000 0.765 36 P CB 0.602 32.338 31.700 0.060 0.000 0.823 37 K N 2.360 122.857 120.400 0.163 0.000 2.468 37 K HA 0.380 4.701 4.320 0.000 0.000 0.252 37 K C -0.969 175.695 176.600 0.106 0.000 0.932 37 K CA -1.069 55.292 56.287 0.123 0.000 0.794 37 K CB 2.099 34.634 32.500 0.060 0.000 1.241 37 K HN 0.279 nan 8.250 nan 0.000 0.428 38 L N 3.148 124.377 121.223 0.011 0.000 2.369 38 L HA 0.158 4.498 4.340 0.000 0.000 0.279 38 L C 0.992 177.765 176.870 -0.163 0.000 1.108 38 L CA 0.660 55.336 54.840 -0.274 0.000 0.852 38 L CB 0.489 42.370 42.059 -0.296 0.000 1.169 38 L HN 0.807 nan 8.230 nan 0.000 0.452 39 T N 0.729 115.184 114.554 -0.166 0.000 3.060 39 T HA 0.288 4.638 4.350 0.000 0.000 0.249 39 T C 0.485 175.136 174.700 -0.082 0.000 1.079 39 T CA 0.094 62.142 62.100 -0.086 0.000 1.013 39 T CB -0.411 68.429 68.868 -0.047 0.000 0.975 39 T HN 0.577 nan 8.240 nan 0.000 0.518 40 N N 0.729 119.356 118.700 -0.121 0.000 2.710 40 N HA 0.184 4.924 4.740 0.000 0.000 0.257 40 N C -0.544 174.917 175.510 -0.082 0.000 1.140 40 N CA -0.555 52.453 53.050 -0.070 0.000 0.953 40 N CB 1.394 39.867 38.487 -0.024 0.000 1.664 40 N HN 0.253 nan 8.380 nan 0.000 0.497 41 E N 0.853 121.032 120.200 -0.036 0.000 2.743 41 E HA 0.139 4.489 4.350 0.000 0.000 0.222 41 E C -0.587 176.032 176.600 0.032 0.000 0.959 41 E CA -0.482 55.904 56.400 -0.023 0.000 1.198 41 E CB -0.029 29.642 29.700 -0.048 0.000 1.100 41 E HN 0.430 nan 8.360 nan 0.000 0.518 42 N N 2.213 120.950 118.700 0.061 0.000 2.458 42 N HA -0.021 4.719 4.740 0.000 0.000 0.258 42 N C 0.030 175.661 175.510 0.202 0.000 1.219 42 N CA 0.482 53.587 53.050 0.091 0.000 0.902 42 N CB 0.280 38.808 38.487 0.068 0.000 1.076 42 N HN 0.211 nan 8.380 nan 0.000 0.455 43 R N 2.113 122.708 120.500 0.158 0.000 3.946 43 R HA -0.224 4.116 4.340 0.000 0.000 0.329 43 R C 0.888 177.199 176.300 0.018 0.000 1.209 43 R CA 0.825 57.045 56.100 0.200 0.000 0.909 43 R CB -1.973 28.613 30.300 0.477 0.000 1.355 43 R HN 1.020 nan 8.270 nan 0.000 0.539 44 G N -0.905 107.880 108.800 -0.024 0.000 2.179 44 G HA2 -0.339 3.621 3.960 0.000 0.000 0.260 44 G HA3 -0.339 3.621 3.960 0.000 0.000 0.260 44 G C 0.065 174.828 174.900 -0.228 0.000 0.977 44 G CA 0.325 45.329 45.100 -0.161 0.000 0.641 44 G HN 0.302 nan 8.290 nan 0.000 0.533 45 F N 1.858 121.806 119.950 -0.004 0.000 2.567 45 F HA 0.481 5.008 4.527 0.000 0.000 0.352 45 F C 1.312 177.094 175.800 -0.030 0.000 1.229 45 F CA -0.549 57.447 58.000 -0.006 0.000 1.228 45 F CB 0.248 39.256 39.000 0.013 0.000 1.568 45 F HN -0.003 nan 8.300 nan 0.000 0.634 46 L N 3.067 124.327 121.223 0.061 0.000 2.455 46 L HA 0.245 4.585 4.340 0.000 0.000 0.272 46 L C -0.121 176.733 176.870 -0.027 0.000 1.174 46 L CA -0.323 54.496 54.840 -0.035 0.000 0.869 46 L CB 0.331 42.384 42.059 -0.010 0.000 1.130 46 L HN 0.127 nan 8.230 nan 0.000 0.474 47 V N 3.908 123.721 119.914 -0.168 0.000 2.531 47 V HA 0.408 4.528 4.120 0.000 0.000 0.301 47 V C -0.840 175.109 176.094 -0.242 0.000 1.034 47 V CA -0.651 61.599 62.300 -0.083 0.000 0.865 47 V CB 1.655 33.463 31.823 -0.025 0.000 0.995 47 V HN 0.397 nan 8.190 nan 0.000 0.424 48 Y N 1.572 121.887 120.300 0.025 0.000 2.429 48 Y HA 0.725 5.275 4.550 0.000 0.000 0.342 48 Y C 0.536 176.444 175.900 0.013 0.000 1.004 48 Y CA -0.626 57.484 58.100 0.018 0.000 1.075 48 Y CB 2.535 41.005 38.460 0.017 0.000 1.214 48 Y HN 0.552 nan 8.280 nan 0.000 0.455 49 T N 1.593 116.242 114.554 0.159 0.000 2.886 49 T HA 0.782 5.132 4.350 0.000 0.000 0.292 49 T C -0.060 174.694 174.700 0.089 0.000 1.012 49 T CA -0.689 61.466 62.100 0.091 0.000 0.982 49 T CB 1.761 70.656 68.868 0.045 0.000 1.018 49 T HN 0.973 nan 8.240 nan 0.000 0.451 50 G N 1.793 110.635 108.800 0.070 0.000 2.677 50 G HA2 0.671 4.631 3.960 0.000 0.000 0.283 50 G HA3 0.671 4.631 3.960 0.000 0.000 0.283 50 G C -1.905 173.030 174.900 0.058 0.000 1.221 50 G CA -0.824 44.314 45.100 0.063 0.000 0.851 50 G HN 0.584 nan 8.290 nan 0.000 0.504 51 K N -0.885 119.554 120.400 0.065 0.000 2.385 51 K HA 0.610 4.930 4.320 0.000 0.000 0.248 51 K C -2.139 174.538 176.600 0.128 0.000 0.955 51 K CA -0.739 55.591 56.287 0.071 0.000 0.816 51 K CB 3.029 35.548 32.500 0.032 0.000 1.250 51 K HN 0.492 nan 8.250 nan 0.000 0.434 52 Y N 1.776 122.062 120.300 -0.023 0.000 2.441 52 Y HA 0.198 4.748 4.550 0.000 0.000 0.334 52 Y C 0.035 175.916 175.900 -0.032 0.000 1.061 52 Y CA -0.168 57.914 58.100 -0.030 0.000 1.032 52 Y CB 1.097 39.535 38.460 -0.037 0.000 1.266 52 Y HN 0.996 nan 8.280 nan 0.000 0.441 53 N N 1.910 120.402 118.700 -0.346 0.000 1.192 53 N HA -0.286 4.454 4.740 0.000 0.000 0.127 53 N C 0.411 175.871 175.510 -0.083 0.000 0.811 53 N CA 1.183 54.115 53.050 -0.197 0.000 0.897 53 N CB -1.260 37.181 38.487 -0.078 0.000 1.110 53 N HN 0.895 nan 8.380 nan 0.000 0.573 54 G N 0.258 109.036 108.800 -0.036 0.000 3.502 54 G HA2 0.297 4.257 3.960 0.000 0.000 0.267 54 G HA3 0.297 4.257 3.960 0.000 0.000 0.267 54 G C -0.433 174.467 174.900 -0.000 0.000 1.090 54 G CA 0.127 45.215 45.100 -0.021 0.000 0.795 54 G HN 0.366 nan 8.290 nan 0.000 0.535 55 E N 0.208 120.421 120.200 0.021 0.000 2.207 55 E HA 0.564 4.914 4.350 0.000 0.000 0.270 55 E C -0.298 176.323 176.600 0.036 0.000 0.927 55 E CA -0.352 56.064 56.400 0.027 0.000 0.799 55 E CB 1.304 31.024 29.700 0.034 0.000 1.172 55 E HN -0.036 nan 8.360 nan 0.000 0.404 56 T N 1.526 116.091 114.554 0.017 0.000 2.889 56 T HA 0.528 4.878 4.350 0.000 0.000 0.291 56 T C -0.814 173.891 174.700 0.007 0.000 0.995 56 T CA -0.443 61.667 62.100 0.016 0.000 1.092 56 T CB 0.862 69.731 68.868 0.002 0.000 0.954 56 T HN 0.264 nan 8.240 nan 0.000 0.506 57 V N 2.039 121.962 119.914 0.014 0.000 3.120 57 V HA 0.668 4.788 4.120 0.000 0.000 0.303 57 V C -1.175 174.922 176.094 0.006 0.000 1.238 57 V CA -0.529 61.766 62.300 -0.008 0.000 1.008 57 V CB 2.733 34.546 31.823 -0.015 0.000 1.064 57 V HN 0.928 nan 8.190 nan 0.000 0.434 58 S N 5.033 120.729 115.700 -0.006 0.000 2.607 58 S HA 0.765 5.235 4.470 0.000 0.000 0.303 58 S C -0.863 173.765 174.600 0.046 0.000 1.086 58 S CA -0.564 57.653 58.200 0.030 0.000 0.995 58 S CB 1.724 64.935 63.200 0.018 0.000 1.084 58 S HN 0.627 nan 8.310 nan 0.000 0.507 59 I N 1.843 122.473 120.570 0.100 0.000 2.439 59 I HA 0.591 4.761 4.170 0.000 0.000 0.285 59 I C -0.244 175.968 176.117 0.159 0.000 1.021 59 I CA -0.525 60.846 61.300 0.117 0.000 1.091 59 I CB 1.460 39.526 38.000 0.111 0.000 1.242 59 I HN 0.666 nan 8.210 nan 0.000 0.439 60 A N 4.117 127.018 122.820 0.135 0.000 2.356 60 A HA 0.830 5.150 4.320 0.000 0.000 0.323 60 A C -0.315 177.343 177.584 0.125 0.000 1.119 60 A CA -0.523 51.595 52.037 0.135 0.000 0.790 60 A CB 1.401 20.477 19.000 0.126 0.000 1.273 60 A HN 0.562 nan 8.150 nan 0.000 0.452 61 T N 1.377 116.015 114.554 0.139 0.000 2.771 61 T HA 0.417 4.767 4.350 0.000 0.000 0.291 61 T C 0.536 175.386 174.700 0.250 0.000 0.954 61 T CA 0.196 62.351 62.100 0.092 0.000 1.045 61 T CB 0.426 69.334 68.868 0.067 0.000 0.917 61 T HN 0.822 nan 8.240 nan 0.000 0.484 62 H N 0.642 119.826 119.070 0.190 0.000 2.755 62 H HA 0.542 5.098 4.556 0.000 0.000 0.273 62 H C 1.041 176.521 175.328 0.254 0.000 1.055 62 H CA -0.250 55.922 56.048 0.206 0.000 1.191 62 H CB -0.285 29.508 29.762 0.052 0.000 1.536 62 H HN 0.923 nan 8.280 nan 0.000 0.529 63 G N 0.749 109.672 108.800 0.205 0.000 2.697 63 G HA2 -0.270 3.690 3.960 0.000 0.000 0.240 63 G HA3 -0.270 3.690 3.960 0.000 0.000 0.240 63 G C -0.493 174.533 174.900 0.209 0.000 1.346 63 G CA -0.127 45.047 45.100 0.124 0.000 0.887 63 G HN 0.413 nan 8.290 nan 0.000 0.569 64 I N 1.976 122.606 120.570 0.099 0.000 2.354 64 I HA 0.597 4.767 4.170 0.000 0.000 0.292 64 I C 0.863 177.005 176.117 0.042 0.000 0.989 64 I CA 0.495 61.832 61.300 0.062 0.000 1.188 64 I CB 1.015 39.003 38.000 -0.020 0.000 1.342 64 I HN 2.039 nan 8.210 nan 0.000 0.457 65 G N 3.694 112.499 108.800 0.009 0.000 2.675 65 G HA2 -0.078 3.882 3.960 0.000 0.000 0.686 65 G HA3 -0.078 3.882 3.960 0.000 0.000 0.686 65 G C 0.556 175.408 174.900 -0.078 0.000 1.215 65 G CA -0.463 44.618 45.100 -0.031 0.000 0.777 65 G HN 0.950 nan 8.290 nan 0.000 0.638 66 G N 0.732 109.468 108.800 -0.106 0.000 2.513 66 G HA2 -0.042 3.918 3.960 0.000 0.000 0.219 66 G HA3 -0.042 3.918 3.960 0.000 0.000 0.219 66 G C 0.151 174.965 174.900 -0.144 0.000 1.160 66 G CA 2.218 47.220 45.100 -0.163 0.000 0.767 66 G HN 0.711 nan 8.290 nan 0.000 0.571 67 P HA -0.061 nan 4.420 nan 0.000 0.217 67 P C 2.279 179.533 177.300 -0.076 0.000 1.150 67 P CA 1.737 64.792 63.100 -0.075 0.000 0.832 67 P CB -0.048 31.626 31.700 -0.044 0.000 0.787 68 S N -1.049 114.626 115.700 -0.042 0.000 2.345 68 S HA -0.116 4.354 4.470 0.000 0.000 0.220 68 S C 1.877 176.443 174.600 -0.055 0.000 1.031 68 S CA 0.794 58.993 58.200 -0.002 0.000 0.996 68 S CB -0.988 62.290 63.200 0.130 0.000 0.882 68 S HN -0.013 nan 8.310 nan 0.000 0.445 69 I N 1.169 121.687 120.570 -0.087 0.000 2.361 69 I HA -0.101 4.069 4.170 0.000 0.000 0.251 69 I C 2.348 178.349 176.117 -0.193 0.000 1.133 69 I CA 1.177 62.373 61.300 -0.173 0.000 1.413 69 I CB -0.434 37.335 38.000 -0.384 0.000 1.073 69 I HN 0.406 nan 8.210 nan 0.000 0.424 70 A N 1.067 123.791 122.820 -0.161 0.000 1.877 70 A HA -0.211 4.109 4.320 0.000 0.000 0.216 70 A C 2.236 179.765 177.584 -0.092 0.000 1.186 70 A CA 1.851 53.824 52.037 -0.107 0.000 0.620 70 A CB -0.897 18.084 19.000 -0.032 0.000 0.822 70 A HN 0.504 nan 8.150 nan 0.000 0.443 71 I N -0.429 120.047 120.570 -0.156 0.000 2.179 71 I HA -0.233 3.937 4.170 0.000 0.000 0.242 71 I C 2.389 178.345 176.117 -0.269 0.000 1.088 71 I CA 1.338 62.491 61.300 -0.245 0.000 1.357 71 I CB -0.315 37.401 38.000 -0.474 0.000 1.051 71 I HN 0.172 nan 8.210 nan 0.000 0.409 72 V N 1.029 120.759 119.914 -0.307 0.000 2.295 72 V HA -0.284 3.836 4.120 0.000 0.000 0.246 72 V C 2.373 178.335 176.094 -0.219 0.000 1.049 72 V CA 1.718 63.850 62.300 -0.280 0.000 1.024 72 V CB -0.559 31.143 31.823 -0.201 0.000 0.648 72 V HN 0.358 nan 8.190 nan 0.000 0.447 73 L N -0.478 120.573 121.223 -0.286 0.000 2.017 73 L HA -0.162 4.178 4.340 0.000 0.000 0.208 73 L C 2.775 179.401 176.870 -0.406 0.000 1.073 73 L CA 1.559 56.075 54.840 -0.539 0.000 0.745 73 L CB -0.708 40.951 42.059 -0.666 0.000 0.894 73 L HN 0.341 nan 8.230 nan 0.000 0.432 74 E N 0.282 120.427 120.200 -0.091 0.000 2.058 74 E HA -0.241 4.109 4.350 0.000 0.000 0.194 74 E C 2.049 178.672 176.600 0.038 0.000 0.997 74 E CA 1.457 57.927 56.400 0.116 0.000 0.801 74 E CB -0.148 29.642 29.700 0.150 0.000 0.746 74 E HN 0.604 nan 8.360 nan 0.000 0.450 75 E N 0.482 120.665 120.200 -0.029 0.000 2.152 75 E HA -0.083 4.267 4.350 0.000 0.000 0.192 75 E C 2.355 178.942 176.600 -0.021 0.000 0.983 75 E CA 0.384 56.774 56.400 -0.016 0.000 0.818 75 E CB -0.048 29.631 29.700 -0.035 0.000 0.758 75 E HN 0.213 nan 8.360 nan 0.000 0.467 76 L N 0.647 121.841 121.223 -0.048 0.000 2.093 76 L HA -0.122 4.218 4.340 0.000 0.000 0.208 76 L C 2.589 179.449 176.870 -0.017 0.000 1.085 76 L CA 0.861 55.694 54.840 -0.011 0.000 0.755 76 L CB -0.410 41.690 42.059 0.068 0.000 0.904 76 L HN 0.125 nan 8.230 nan 0.000 0.435 77 A N -0.171 122.618 122.820 -0.052 0.000 1.898 77 A HA -0.207 4.113 4.320 0.000 0.000 0.216 77 A C 2.276 179.899 177.584 0.065 0.000 1.181 77 A CA 1.495 53.516 52.037 -0.026 0.000 0.620 77 A CB -0.460 18.550 19.000 0.017 0.000 0.819 77 A HN 0.331 nan 8.150 nan 0.000 0.442 78 M N -0.644 119.001 119.600 0.074 0.000 2.358 78 M HA -0.046 4.434 4.480 0.000 0.000 0.264 78 M C 1.177 177.499 176.300 0.037 0.000 1.064 78 M CA 1.067 56.409 55.300 0.070 0.000 1.093 78 M CB -0.272 32.364 32.600 0.061 0.000 1.401 78 M HN 0.315 nan 8.290 nan 0.000 0.440 79 L N -1.067 120.166 121.223 0.016 0.000 2.628 79 L HA 0.229 4.569 4.340 0.000 0.000 0.229 79 L C 1.231 178.095 176.870 -0.010 0.000 1.137 79 L CA 0.178 55.019 54.840 0.002 0.000 0.909 79 L CB -0.050 42.006 42.059 -0.006 0.000 1.137 79 L HN 0.570 nan 8.230 nan 0.000 0.470 80 G N -0.277 108.516 108.800 -0.010 0.000 2.192 80 G HA2 -0.189 3.771 3.960 0.000 0.000 0.193 80 G HA3 -0.189 3.771 3.960 0.000 0.000 0.193 80 G C 0.333 175.182 174.900 -0.084 0.000 0.999 80 G CA -0.168 44.916 45.100 -0.028 0.000 0.659 80 G HN 0.398 nan 8.290 nan 0.000 0.503 81 A N 0.430 123.167 122.820 -0.137 0.000 2.388 81 A HA 0.677 4.997 4.320 0.000 0.000 0.257 81 A C 0.854 178.186 177.584 -0.420 0.000 1.095 81 A CA 0.848 52.686 52.037 -0.331 0.000 0.791 81 A CB 0.342 19.108 19.000 -0.389 0.000 1.029 81 A HN 1.245 nan 8.150 nan 0.000 0.489 82 N N -0.454 117.920 118.700 -0.543 0.000 2.011 82 N HA 0.145 4.885 4.740 0.000 0.000 0.228 82 N C -1.040 174.269 175.510 -0.336 0.000 1.378 82 N CA 0.131 53.002 53.050 -0.299 0.000 0.852 82 N CB 0.549 39.032 38.487 -0.007 0.000 1.111 82 N HN 0.259 nan 8.380 nan 0.000 0.497 83 V N 1.575 121.096 119.914 -0.655 0.000 2.483 83 V HA 0.581 4.701 4.120 0.000 0.000 0.297 83 V C -1.534 174.181 176.094 -0.631 0.000 1.027 83 V CA -0.586 61.478 62.300 -0.394 0.000 0.855 83 V CB 0.903 32.607 31.823 -0.199 0.000 0.995 83 V HN 0.058 nan 8.190 nan 0.000 0.424 84 F N 4.745 124.694 119.950 -0.003 0.000 2.540 84 F HA 0.698 5.225 4.527 0.000 0.000 0.317 84 F C -0.121 175.709 175.800 0.051 0.000 1.104 84 F CA -0.799 57.200 58.000 -0.002 0.000 0.913 84 F CB 1.903 40.886 39.000 -0.028 0.000 1.170 84 F HN 0.199 nan 8.300 nan 0.000 0.450 85 I N 2.950 123.652 120.570 0.220 0.000 2.439 85 I HA 0.375 4.545 4.170 0.000 0.000 0.285 85 I C -0.405 175.830 176.117 0.198 0.000 1.021 85 I CA -0.704 60.702 61.300 0.177 0.000 1.091 85 I CB 2.002 40.054 38.000 0.087 0.000 1.242 85 I HN 0.595 nan 8.210 nan 0.000 0.439 86 R N 5.347 125.973 120.500 0.211 0.000 2.308 86 R HA 0.267 4.607 4.340 0.000 0.000 0.305 86 R C -1.676 174.796 176.300 0.287 0.000 1.053 86 R CA -0.232 56.002 56.100 0.223 0.000 0.957 86 R CB 0.867 31.247 30.300 0.134 0.000 1.022 86 R HN 0.505 nan 8.270 nan 0.000 0.461 87 Y N 3.967 124.340 120.300 0.121 0.000 2.426 87 Y HA 0.506 5.056 4.550 0.000 0.000 0.325 87 Y C -0.543 175.420 175.900 0.104 0.000 0.989 87 Y CA -0.661 57.506 58.100 0.111 0.000 1.284 87 Y CB 1.197 39.716 38.460 0.099 0.000 1.104 87 Y HN 0.796 nan 8.280 nan 0.000 0.481 88 G N 1.905 110.703 108.800 -0.004 0.000 3.222 88 G HA2 0.571 4.531 3.960 0.000 0.000 0.263 88 G HA3 0.571 4.531 3.960 0.000 0.000 0.263 88 G C -0.900 173.927 174.900 -0.120 0.000 1.312 88 G CA -0.647 44.405 45.100 -0.080 0.000 0.934 88 G HN 0.514 nan 8.290 nan 0.000 0.577 89 T N -2.933 111.579 114.554 -0.070 0.000 2.945 89 T HA 0.726 5.077 4.350 0.000 0.000 0.286 89 T C -0.330 174.366 174.700 -0.006 0.000 1.025 89 T CA -0.549 61.521 62.100 -0.051 0.000 1.039 89 T CB 1.984 70.823 68.868 -0.049 0.000 1.068 89 T HN 0.826 nan 8.240 nan 0.000 0.497 90 T N -0.714 113.841 114.554 0.003 0.000 2.821 90 T HA 0.644 4.994 4.350 0.000 0.000 0.306 90 T C -0.719 173.990 174.700 0.016 0.000 1.313 90 T CA -0.450 61.661 62.100 0.018 0.000 1.012 90 T CB 1.347 70.227 68.868 0.020 0.000 1.298 90 T HN 1.152 nan 8.240 nan 0.000 0.502 91 G N 1.547 110.361 108.800 0.023 0.000 2.384 91 G HA2 0.637 4.597 3.960 0.000 0.000 0.316 91 G HA3 0.637 4.597 3.960 0.000 0.000 0.316 91 G C 0.116 175.018 174.900 0.002 0.000 1.160 91 G CA -0.137 44.971 45.100 0.013 0.000 0.936 91 G HN 0.989 nan 8.290 nan 0.000 0.455 92 A N 2.302 125.102 122.820 -0.033 0.000 2.445 92 A HA 0.456 4.776 4.320 0.000 0.000 0.242 92 A C 0.990 178.533 177.584 -0.068 0.000 1.075 92 A CA -0.179 51.810 52.037 -0.080 0.000 0.777 92 A CB 0.420 19.335 19.000 -0.143 0.000 1.013 92 A HN 0.746 nan 8.150 nan 0.000 0.493 93 L N 1.836 123.004 121.223 -0.091 0.000 2.766 93 L HA 0.158 4.498 4.340 0.000 0.000 0.242 93 L C -0.198 176.596 176.870 -0.126 0.000 1.136 93 L CA 0.066 54.867 54.840 -0.064 0.000 0.933 93 L CB 0.248 42.294 42.059 -0.022 0.000 1.241 93 L HN 0.628 nan 8.230 nan 0.000 0.522 94 V N -3.774 115.985 119.914 -0.257 0.000 2.555 94 V HA 0.419 4.539 4.120 0.000 0.000 0.302 94 V C -1.759 174.085 176.094 -0.417 0.000 1.038 94 V CA -1.647 60.425 62.300 -0.381 0.000 0.887 94 V CB 1.393 32.779 31.823 -0.727 0.000 0.991 94 V HN -0.149 nan 8.190 nan 0.000 0.434 95 P HA -0.147 nan 4.420 nan 0.000 0.222 95 P C 1.169 178.403 177.300 -0.110 0.000 1.147 95 P CA 1.453 64.474 63.100 -0.130 0.000 0.790 95 P CB -0.064 31.621 31.700 -0.025 0.000 0.780 96 Y N -0.939 119.313 120.300 -0.080 0.000 2.578 96 Y HA 0.320 4.870 4.550 0.000 0.000 0.297 96 Y C 0.937 176.748 175.900 -0.150 0.000 1.176 96 Y CA -0.931 57.120 58.100 -0.081 0.000 1.315 96 Y CB -1.222 37.204 38.460 -0.057 0.000 1.031 96 Y HN -0.208 nan 8.280 nan 0.000 0.524 97 I N 2.805 123.132 120.570 -0.406 0.000 2.336 97 I HA 0.179 4.349 4.170 0.000 0.000 0.292 97 I C -0.523 175.511 176.117 -0.138 0.000 0.991 97 I CA -0.590 60.484 61.300 -0.377 0.000 1.227 97 I CB 0.760 38.398 38.000 -0.602 0.000 1.366 97 I HN 0.162 nan 8.210 nan 0.000 0.466 98 N N 6.521 125.216 118.700 -0.008 0.000 2.489 98 N HA 0.463 5.203 4.740 0.000 0.000 0.284 98 N C -0.305 175.202 175.510 -0.005 0.000 1.158 98 N CA -0.674 52.380 53.050 0.006 0.000 0.965 98 N CB 1.688 40.203 38.487 0.046 0.000 1.195 98 N HN 0.394 nan 8.380 nan 0.000 0.506 99 L N 0.438 121.651 121.223 -0.017 0.000 2.506 99 L HA 0.026 4.366 4.340 0.000 0.000 0.281 99 L C 1.730 178.573 176.870 -0.044 0.000 1.228 99 L CA 0.591 55.413 54.840 -0.030 0.000 0.850 99 L CB -0.119 41.927 42.059 -0.022 0.000 1.110 99 L HN 0.912 nan 8.230 nan 0.000 0.496 100 G N 1.074 109.823 108.800 -0.086 0.000 2.304 100 G HA2 -0.243 3.717 3.960 0.000 0.000 0.252 100 G HA3 -0.243 3.717 3.960 0.000 0.000 0.252 100 G C 0.334 175.047 174.900 -0.311 0.000 1.014 100 G CA 0.124 45.132 45.100 -0.153 0.000 0.619 100 G HN 0.657 nan 8.290 nan 0.000 0.525 101 E N -0.487 119.611 120.200 -0.171 0.000 2.397 101 E HA 0.517 4.867 4.350 0.000 0.000 0.254 101 E C -0.333 176.142 176.600 -0.208 0.000 1.231 101 E CA -0.229 56.094 56.400 -0.128 0.000 0.954 101 E CB 0.397 30.212 29.700 0.191 0.000 1.024 101 E HN 0.441 nan 8.360 nan 0.000 0.481 102 Y N -0.410 120.052 120.300 0.271 0.000 2.528 102 Y HA 0.523 5.073 4.550 0.000 0.000 0.335 102 Y C 0.083 176.125 175.900 0.237 0.000 1.093 102 Y CA -0.823 57.410 58.100 0.221 0.000 1.134 102 Y CB 1.173 39.744 38.460 0.185 0.000 1.253 102 Y HN 0.217 nan 8.280 nan 0.000 0.478 103 I N 3.192 123.944 120.570 0.303 0.000 2.468 103 I HA 0.327 4.497 4.170 0.000 0.000 0.285 103 I C -1.121 175.062 176.117 0.111 0.000 1.039 103 I CA -0.470 60.972 61.300 0.237 0.000 1.074 103 I CB 1.524 39.635 38.000 0.185 0.000 1.228 103 I HN 0.455 nan 8.210 nan 0.000 0.436 104 I N 6.932 127.541 120.570 0.064 0.000 2.297 104 I HA 0.219 4.389 4.170 0.000 0.000 0.291 104 I C 0.022 176.179 176.117 0.068 0.000 1.033 104 I CA -0.722 60.555 61.300 -0.037 0.000 1.253 104 I CB 1.273 39.156 38.000 -0.195 0.000 1.396 104 I HN 0.189 nan 8.210 nan 0.000 0.476 105 V N 5.763 125.745 119.914 0.113 0.000 2.572 105 V HA 0.035 4.155 4.120 0.000 0.000 0.291 105 V C 1.329 177.504 176.094 0.136 0.000 1.039 105 V CA 0.155 62.562 62.300 0.178 0.000 1.055 105 V CB 1.010 33.007 31.823 0.291 0.000 0.969 105 V HN 0.913 nan 8.190 nan 0.000 0.482 106 T N 0.193 114.820 114.554 0.121 0.000 3.023 106 T HA 0.499 4.849 4.350 0.000 0.000 0.253 106 T C 0.595 175.329 174.700 0.058 0.000 1.038 106 T CA 0.383 62.517 62.100 0.057 0.000 0.962 106 T CB 0.525 69.441 68.868 0.080 0.000 1.018 106 T HN 1.132 nan 8.240 nan 0.000 0.521 107 G N -0.062 108.843 108.800 0.175 0.000 2.489 107 G HA2 0.603 4.563 3.960 0.000 0.000 0.291 107 G HA3 0.603 4.563 3.960 0.000 0.000 0.291 107 G C -2.057 173.041 174.900 0.329 0.000 1.487 107 G CA -0.406 44.832 45.100 0.229 0.000 0.795 107 G HN 0.582 nan 8.290 nan 0.000 0.513 108 A N 0.292 123.322 122.820 0.349 0.000 2.359 108 A HA 0.864 5.184 4.320 0.000 0.000 0.303 108 A C 0.025 177.767 177.584 0.263 0.000 1.066 108 A CA -0.382 51.804 52.037 0.248 0.000 0.730 108 A CB 1.610 20.703 19.000 0.155 0.000 1.211 108 A HN 1.137 nan 8.150 nan 0.000 0.439 109 S N 0.781 116.608 115.700 0.211 0.000 2.616 109 S HA 0.817 5.287 4.470 0.000 0.000 0.277 109 S C -0.794 173.963 174.600 0.261 0.000 1.234 109 S CA -0.143 58.191 58.200 0.224 0.000 1.028 109 S CB 0.684 64.044 63.200 0.266 0.000 0.988 109 S HN 0.998 nan 8.310 nan 0.000 0.522 110 Y N -1.058 119.291 120.300 0.082 0.000 2.677 110 Y HA 0.528 5.078 4.550 -0.000 0.000 0.334 110 Y C -1.241 174.751 175.900 0.153 0.000 1.196 110 Y CA -1.376 56.745 58.100 0.035 0.000 1.059 110 Y CB 0.491 38.805 38.460 -0.243 0.000 1.315 110 Y HN 0.382 nan 8.280 nan 0.000 0.455 111 N N 2.828 121.729 118.700 0.334 0.000 2.455 111 N HA 0.164 4.904 4.740 0.000 0.000 0.280 111 N C -0.595 175.064 175.510 0.248 0.000 1.055 111 N CA -0.529 52.674 53.050 0.254 0.000 0.961 111 N CB 1.635 40.331 38.487 0.348 0.000 1.121 111 N HN 0.848 nan 8.380 nan 0.000 0.476 112 Q N 0.855 120.728 119.800 0.122 0.000 2.584 112 Q HA 0.522 4.862 4.340 0.000 0.000 0.218 112 Q C 0.482 176.657 176.000 0.292 0.000 1.079 112 Q CA -0.569 55.367 55.803 0.221 0.000 1.008 112 Q CB 0.511 29.319 28.738 0.116 0.000 1.267 112 Q HN 0.644 nan 8.270 nan 0.000 0.586 113 G N -1.264 107.749 108.800 0.354 0.000 2.352 113 G HA2 0.211 4.171 3.960 0.000 0.000 0.324 113 G HA3 0.211 4.171 3.960 0.000 0.000 0.324 113 G C 0.436 175.545 174.900 0.349 0.000 1.249 113 G CA -0.118 45.147 45.100 0.274 0.000 1.053 113 G HN 1.412 nan 8.290 nan 0.000 0.492 114 G N -0.324 108.615 108.800 0.230 0.000 2.678 114 G HA2 -0.291 3.669 3.960 0.000 0.000 0.362 114 G HA3 -0.291 3.669 3.960 0.000 0.000 0.362 114 G C 1.774 176.768 174.900 0.157 0.000 1.169 114 G CA 2.559 47.766 45.100 0.180 0.000 0.933 114 G HN 2.012 nan 8.290 nan 0.000 0.587 115 L N -0.330 120.907 121.223 0.025 0.000 2.012 115 L HA -0.016 4.324 4.340 0.000 0.000 0.210 115 L C 2.948 179.775 176.870 -0.072 0.000 1.073 115 L CA 2.707 57.479 54.840 -0.112 0.000 0.748 115 L CB -0.383 41.484 42.059 -0.321 0.000 0.891 115 L HN 0.473 nan 8.230 nan 0.000 0.431 116 F N -1.415 118.632 119.950 0.161 0.000 2.171 116 F HA -0.262 4.265 4.527 0.000 0.000 0.300 116 F C 2.377 178.304 175.800 0.211 0.000 1.090 116 F CA 1.701 59.797 58.000 0.161 0.000 1.293 116 F CB -0.849 38.242 39.000 0.152 0.000 1.013 116 F HN 0.159 nan 8.300 nan 0.000 0.486 117 Y N 1.194 121.647 120.300 0.255 0.000 2.200 117 Y HA -0.222 4.328 4.550 0.000 0.000 0.290 117 Y C 2.385 178.340 175.900 0.092 0.000 1.137 117 Y CA 1.582 59.780 58.100 0.164 0.000 1.163 117 Y CB -0.764 37.774 38.460 0.130 0.000 0.988 117 Y HN 0.082 nan 8.280 nan 0.000 0.518 118 Q N -1.461 118.320 119.800 -0.033 0.000 2.124 118 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 118 Q C 1.887 177.750 176.000 -0.227 0.000 0.977 118 Q CA 1.973 57.644 55.803 -0.220 0.000 0.850 118 Q CB -0.296 28.323 28.738 -0.199 0.000 0.901 118 Q HN 0.560 nan 8.270 nan 0.000 0.429 119 Y N -0.237 119.999 120.300 -0.105 0.000 2.269 119 Y HA -0.045 4.505 4.550 0.000 0.000 0.294 119 Y C 1.846 177.703 175.900 -0.071 0.000 1.120 119 Y CA 0.794 58.837 58.100 -0.095 0.000 1.159 119 Y CB 0.169 38.568 38.460 -0.101 0.000 1.024 119 Y HN 0.017 nan 8.280 nan 0.000 0.532 120 L N -1.009 120.302 121.223 0.146 0.000 2.446 120 L HA 0.021 4.361 4.340 0.000 0.000 0.219 120 L C 0.859 177.737 176.870 0.015 0.000 1.116 120 L CA 0.630 55.530 54.840 0.099 0.000 0.844 120 L CB -0.155 42.007 42.059 0.171 0.000 0.970 120 L HN 0.143 nan 8.230 nan 0.000 0.457 121 R N -0.206 120.226 120.500 -0.115 0.000 3.922 121 R HA -0.178 4.162 4.340 0.000 0.000 0.447 121 R C -0.468 175.763 176.300 -0.114 0.000 1.035 121 R CA 1.141 57.096 56.100 -0.242 0.000 1.289 121 R CB -1.916 28.310 30.300 -0.123 0.000 1.906 121 R HN 0.651 nan 8.270 nan 0.000 0.540 122 D N -1.501 118.955 120.400 0.093 0.000 2.779 122 D HA 0.005 4.645 4.640 0.000 0.000 0.331 122 D C -0.112 176.387 176.300 0.332 0.000 1.331 122 D CA -0.411 53.757 54.000 0.279 0.000 0.866 122 D CB -0.511 40.385 40.800 0.160 0.000 1.409 122 D HN -0.070 nan 8.370 nan 0.000 0.486 123 N N -0.205 118.644 118.700 0.248 0.000 2.398 123 N HA 0.152 4.892 4.740 0.000 0.000 0.188 123 N C 0.351 175.945 175.510 0.140 0.000 1.122 123 N CA 0.190 53.355 53.050 0.192 0.000 0.866 123 N CB -0.475 38.079 38.487 0.113 0.000 0.970 123 N HN 0.641 nan 8.380 nan 0.000 0.462 124 A N 0.449 123.348 122.820 0.131 0.000 2.587 124 A HA 0.076 4.396 4.320 0.000 0.000 0.235 124 A C 0.268 177.914 177.584 0.104 0.000 1.044 124 A CA -0.164 51.931 52.037 0.097 0.000 0.754 124 A CB -0.239 18.815 19.000 0.090 0.000 0.968 124 A HN 0.522 nan 8.150 nan 0.000 0.509 125 C N 4.384 123.718 119.300 0.057 0.000 2.305 125 C HA 0.341 4.801 4.460 0.000 0.000 0.378 125 C C 0.693 175.738 174.990 0.091 0.000 1.047 125 C CA -0.650 58.390 59.018 0.037 0.000 1.385 125 C CB -2.116 25.597 27.740 -0.044 0.000 1.825 125 C HN 0.568 nan 8.230 nan 0.000 0.508 126 V N 3.659 123.669 119.914 0.161 0.000 2.637 126 V HA 0.267 4.387 4.120 0.000 0.000 0.296 126 V C 1.015 177.204 176.094 0.159 0.000 1.046 126 V CA -0.167 62.215 62.300 0.137 0.000 1.066 126 V CB 0.711 32.613 31.823 0.131 0.000 0.968 126 V HN 0.881 nan 8.190 nan 0.000 0.483 127 A N 4.161 127.046 122.820 0.109 0.000 2.537 127 A HA 0.236 4.556 4.320 0.000 0.000 0.260 127 A C 0.764 178.430 177.584 0.138 0.000 1.082 127 A CA 0.408 52.512 52.037 0.112 0.000 0.765 127 A CB 0.011 19.050 19.000 0.065 0.000 1.019 127 A HN 0.859 nan 8.150 nan 0.000 0.507 128 S N 2.912 118.733 115.700 0.202 0.000 2.695 128 S HA 0.497 4.967 4.470 0.000 0.000 0.275 128 S C 0.223 174.983 174.600 0.266 0.000 1.203 128 S CA 0.026 58.376 58.200 0.251 0.000 1.061 128 S CB -0.677 62.688 63.200 0.274 0.000 1.152 128 S HN 1.060 nan 8.310 nan 0.000 0.495 129 T N 2.565 117.163 114.554 0.074 0.000 2.907 129 T HA 0.713 5.063 4.350 0.000 0.000 0.292 129 T C -3.028 171.329 174.700 -0.572 0.000 1.043 129 T CA -2.038 59.939 62.100 -0.206 0.000 1.003 129 T CB 1.879 70.699 68.868 -0.079 0.000 1.084 129 T HN 0.313 nan 8.240 nan 0.000 0.483 130 P HA 0.289 nan 4.420 nan 0.000 0.279 130 P C -0.711 176.427 177.300 -0.270 0.000 1.282 130 P CA -0.323 62.251 63.100 -0.877 0.000 0.788 130 P CB 0.503 31.635 31.700 -0.945 0.000 1.139 131 D N -0.823 119.511 120.400 -0.110 0.000 2.417 131 D HA 0.001 4.641 4.640 0.000 0.000 0.250 131 D C 0.929 177.244 176.300 0.025 0.000 1.166 131 D CA -0.124 53.879 54.000 0.006 0.000 0.881 131 D CB -0.083 40.744 40.800 0.044 0.000 1.164 131 D HN 0.164 nan 8.370 nan 0.000 0.467 132 F N 3.225 123.138 119.950 -0.060 0.000 2.075 132 F HA -0.125 4.402 4.527 -0.000 0.000 0.297 132 F C 1.832 177.613 175.800 -0.031 0.000 1.113 132 F CA 1.614 59.585 58.000 -0.048 0.000 1.218 132 F CB -0.048 38.932 39.000 -0.034 0.000 0.984 132 F HN 0.558 nan 8.300 nan 0.000 0.472 133 E N -0.022 120.202 120.200 0.040 0.000 2.023 133 E HA -0.271 4.079 4.350 0.000 0.000 0.196 133 E C 2.097 178.632 176.600 -0.108 0.000 1.003 133 E CA 1.555 57.926 56.400 -0.048 0.000 0.809 133 E CB -0.649 29.076 29.700 0.041 0.000 0.755 133 E HN 0.321 nan 8.360 nan 0.000 0.449 134 L N 1.160 122.350 121.223 -0.055 0.000 2.013 134 L HA -0.216 4.124 4.340 0.000 0.000 0.212 134 L C 2.255 179.069 176.870 -0.094 0.000 1.073 134 L CA 2.050 56.859 54.840 -0.052 0.000 0.753 134 L CB -0.860 41.194 42.059 -0.009 0.000 0.890 134 L HN 0.110 nan 8.230 nan 0.000 0.432 135 T N -0.340 114.133 114.554 -0.135 0.000 2.788 135 T HA -0.133 4.217 4.350 0.000 0.000 0.268 135 T C 1.741 176.312 174.700 -0.215 0.000 1.044 135 T CA 1.392 63.393 62.100 -0.165 0.000 1.139 135 T CB -0.321 68.437 68.868 -0.183 0.000 0.867 135 T HN 0.365 nan 8.240 nan 0.000 0.454 136 N N 1.045 119.568 118.700 -0.296 0.000 2.171 136 N HA 0.005 4.745 4.740 0.000 0.000 0.184 136 N C 1.880 177.294 175.510 -0.160 0.000 1.021 136 N CA 0.880 53.767 53.050 -0.272 0.000 0.854 136 N CB -0.113 38.160 38.487 -0.357 0.000 0.994 136 N HN 0.431 nan 8.380 nan 0.000 0.426 137 K N 0.509 120.833 120.400 -0.127 0.000 2.063 137 K HA -0.126 4.194 4.320 0.000 0.000 0.208 137 K C 1.890 178.450 176.600 -0.068 0.000 1.048 137 K CA 0.723 56.962 56.287 -0.079 0.000 0.928 137 K CB -0.211 32.254 32.500 -0.058 0.000 0.713 137 K HN 0.016 nan 8.250 nan 0.000 0.442 138 L N 0.956 122.134 121.223 -0.076 0.000 2.017 138 L HA -0.182 4.158 4.340 0.000 0.000 0.208 138 L C 2.146 178.972 176.870 -0.072 0.000 1.073 138 L CA 1.452 56.269 54.840 -0.039 0.000 0.745 138 L CB -0.465 41.547 42.059 -0.078 0.000 0.894 138 L HN -0.076 nan 8.230 nan 0.000 0.432 139 V N -0.885 118.917 119.914 -0.186 0.000 2.287 139 V HA -0.359 3.761 4.120 0.000 0.000 0.248 139 V C 2.445 178.449 176.094 -0.150 0.000 1.053 139 V CA 2.301 64.426 62.300 -0.292 0.000 1.027 139 V CB -1.121 30.585 31.823 -0.194 0.000 0.646 139 V HN 0.535 nan 8.190 nan 0.000 0.447 140 T N -0.315 114.195 114.554 -0.074 0.000 2.684 140 T HA -0.198 4.152 4.350 0.000 0.000 0.267 140 T C 2.131 176.818 174.700 -0.023 0.000 1.036 140 T CA 1.896 63.980 62.100 -0.028 0.000 1.148 140 T CB -0.337 68.512 68.868 -0.031 0.000 0.863 140 T HN 0.502 nan 8.240 nan 0.000 0.436 141 S N 0.917 116.596 115.700 -0.034 0.000 2.370 141 S HA -0.050 4.420 4.470 0.000 0.000 0.226 141 S C 1.680 176.200 174.600 -0.134 0.000 1.033 141 S CA 1.095 59.249 58.200 -0.077 0.000 1.011 141 S CB -0.510 62.635 63.200 -0.091 0.000 0.852 141 S HN 0.399 nan 8.310 nan 0.000 0.457 142 F N 1.251 121.067 119.950 -0.223 0.000 2.325 142 F HA 0.004 4.531 4.527 -0.000 0.000 0.299 142 F C 2.751 178.527 175.800 -0.040 0.000 1.090 142 F CA 0.781 58.647 58.000 -0.223 0.000 1.392 142 F CB -0.458 38.274 39.000 -0.447 0.000 1.053 142 F HN 0.164 nan 8.300 nan 0.000 0.521 143 S N -0.197 115.592 115.700 0.148 0.000 2.371 143 S HA -0.138 4.332 4.470 0.000 0.000 0.224 143 S C 2.111 176.765 174.600 0.090 0.000 1.029 143 S CA 1.109 59.435 58.200 0.210 0.000 0.978 143 S CB -0.103 63.206 63.200 0.183 0.000 0.833 143 S HN 0.283 nan 8.310 nan 0.000 0.466 144 K N 0.482 120.897 120.400 0.025 0.000 2.057 144 K HA 0.019 4.339 4.320 0.000 0.000 0.207 144 K C 2.009 178.598 176.600 -0.019 0.000 1.049 144 K CA 1.062 57.347 56.287 -0.003 0.000 0.931 144 K CB -0.140 32.345 32.500 -0.026 0.000 0.714 144 K HN 0.239 nan 8.250 nan 0.000 0.440 145 R N 1.126 121.591 120.500 -0.057 0.000 2.325 145 R HA 0.072 4.412 4.340 0.000 0.000 0.214 145 R C -0.272 176.019 176.300 -0.015 0.000 0.961 145 R CA -0.035 56.022 56.100 -0.073 0.000 1.086 145 R CB -0.182 30.010 30.300 -0.180 0.000 1.037 145 R HN 0.250 nan 8.270 nan 0.000 0.493 146 N N 1.101 119.822 118.700 0.035 0.000 2.714 146 N HA -0.199 4.541 4.740 0.000 0.000 0.252 146 N C -0.930 174.650 175.510 0.117 0.000 1.014 146 N CA 0.948 54.042 53.050 0.073 0.000 0.735 146 N CB -0.995 37.520 38.487 0.047 0.000 0.924 146 N HN 0.278 nan 8.380 nan 0.000 0.540 147 L N 0.034 121.369 121.223 0.186 0.000 2.325 147 L HA 0.319 4.659 4.340 0.000 0.000 0.279 147 L C 0.914 178.025 176.870 0.401 0.000 1.054 147 L CA -0.835 54.189 54.840 0.307 0.000 0.804 147 L CB 1.125 43.332 42.059 0.247 0.000 1.200 147 L HN -0.064 nan 8.230 nan 0.000 0.436 148 K N 3.253 123.877 120.400 0.372 0.000 2.292 148 K HA 0.240 4.560 4.320 0.000 0.000 0.290 148 K C -1.130 175.634 176.600 0.274 0.000 1.083 148 K CA 0.008 56.396 56.287 0.169 0.000 0.918 148 K CB -0.033 32.539 32.500 0.121 0.000 1.089 148 K HN 0.387 nan 8.250 nan 0.000 0.473 149 Y N 1.626 121.922 120.300 -0.008 0.000 2.634 149 Y HA 0.650 5.200 4.550 -0.000 0.000 0.340 149 Y C -1.498 174.206 175.900 -0.326 0.000 1.058 149 Y CA -1.496 56.603 58.100 -0.001 0.000 1.081 149 Y CB 1.018 39.488 38.460 0.016 0.000 1.295 149 Y HN 0.314 nan 8.280 nan 0.000 0.487 150 Y N 0.593 121.070 120.300 0.296 0.000 2.477 150 Y HA 0.562 5.112 4.550 0.000 0.000 0.347 150 Y C -0.913 175.143 175.900 0.260 0.000 0.981 150 Y CA -1.368 56.855 58.100 0.206 0.000 1.033 150 Y CB 2.304 40.871 38.460 0.179 0.000 1.245 150 Y HN 0.700 nan 8.280 nan 0.000 0.455 151 V N 3.258 123.386 119.914 0.357 0.000 2.370 151 V HA 0.957 5.077 4.120 0.000 0.000 0.279 151 V C -0.211 176.008 176.094 0.210 0.000 1.029 151 V CA 0.377 62.826 62.300 0.248 0.000 0.870 151 V CB 0.486 32.432 31.823 0.204 0.000 0.984 151 V HN 0.941 nan 8.190 nan 0.000 0.451 152 G N 4.476 113.381 108.800 0.176 0.000 2.441 152 G HA2 0.274 4.234 3.960 0.000 0.000 0.294 152 G HA3 0.274 4.234 3.960 0.000 0.000 0.294 152 G C -1.451 173.535 174.900 0.143 0.000 1.393 152 G CA -1.003 44.190 45.100 0.155 0.000 0.796 152 G HN 0.695 nan 8.290 nan 0.000 0.494 153 N N -1.104 117.677 118.700 0.136 0.000 2.513 153 N HA 0.579 5.319 4.740 0.000 0.000 0.274 153 N C 0.017 175.606 175.510 0.131 0.000 1.189 153 N CA -0.427 52.710 53.050 0.146 0.000 0.975 153 N CB 2.189 40.762 38.487 0.143 0.000 1.157 153 N HN 0.638 nan 8.380 nan 0.000 0.465 154 V N -1.075 118.917 119.914 0.129 0.000 3.074 154 V HA 0.626 4.746 4.120 0.000 0.000 0.314 154 V C -1.023 175.110 176.094 0.064 0.000 1.117 154 V CA -1.012 61.338 62.300 0.083 0.000 1.014 154 V CB 1.568 33.418 31.823 0.046 0.000 1.057 154 V HN 0.536 nan 8.190 nan 0.000 0.438 155 F N 2.006 121.851 119.950 -0.176 0.000 2.415 155 F HA 0.742 5.269 4.527 -0.000 0.000 0.348 155 F C 0.345 175.986 175.800 -0.266 0.000 1.119 155 F CA -0.565 57.201 58.000 -0.390 0.000 1.069 155 F CB 1.572 40.021 39.000 -0.918 0.000 1.124 155 F HN 0.582 nan 8.300 nan 0.000 0.472 156 S N 4.749 119.880 115.700 -0.947 0.000 2.464 156 S HA 0.217 4.687 4.470 0.000 0.000 0.313 156 S C -0.003 173.918 174.600 -1.132 0.000 1.078 156 S CA -0.453 57.294 58.200 -0.756 0.000 1.096 156 S CB 0.340 63.335 63.200 -0.342 0.000 1.032 156 S HN 0.735 nan 8.310 nan 0.000 0.498 157 S N 1.753 116.841 115.700 -1.019 0.000 2.592 157 S HA 0.200 4.670 4.470 0.000 0.000 0.271 157 S C 0.398 174.893 174.600 -0.175 0.000 1.326 157 S CA -0.461 57.404 58.200 -0.558 0.000 1.024 157 S CB 0.532 63.654 63.200 -0.128 0.000 0.921 157 S HN 0.621 nan 8.310 nan 0.000 0.527 158 D N 1.537 121.935 120.400 -0.004 0.000 2.454 158 D HA 0.248 4.888 4.640 0.000 0.000 0.214 158 D C -0.056 176.290 176.300 0.077 0.000 1.088 158 D CA 0.277 54.304 54.000 0.046 0.000 0.855 158 D CB 0.620 41.480 40.800 0.099 0.000 1.025 158 D HN 0.516 nan 8.370 nan 0.000 0.502 159 A N 0.680 123.552 122.820 0.087 0.000 2.664 159 A HA 0.270 4.590 4.320 0.000 0.000 0.338 159 A C 0.356 177.961 177.584 0.035 0.000 1.280 159 A CA -0.638 51.455 52.037 0.093 0.000 0.809 159 A CB -0.205 18.853 19.000 0.098 0.000 1.114 159 A HN -0.004 nan 8.150 nan 0.000 0.479 160 F N 1.809 121.697 119.950 -0.105 0.000 2.087 160 F HA -0.238 4.289 4.527 0.000 0.000 0.299 160 F C 1.009 176.571 175.800 -0.397 0.000 1.100 160 F CA 2.204 60.041 58.000 -0.272 0.000 1.226 160 F CB -0.066 38.733 39.000 -0.335 0.000 0.983 160 F HN 0.655 nan 8.300 nan 0.000 0.479 161 Y N -0.268 120.080 120.300 0.079 0.000 2.676 161 Y HA 0.445 4.995 4.550 0.000 0.000 0.331 161 Y C 0.442 176.293 175.900 -0.083 0.000 1.128 161 Y CA 0.023 58.113 58.100 -0.016 0.000 1.360 161 Y CB -0.280 38.235 38.460 0.092 0.000 1.176 161 Y HN 0.116 nan 8.280 nan 0.000 0.518 162 A N 0.858 123.625 122.820 -0.088 0.000 3.410 162 A HA 0.455 4.775 4.320 0.000 0.000 0.276 162 A C -0.362 177.036 177.584 -0.310 0.000 0.995 162 A CA -0.530 51.452 52.037 -0.092 0.000 0.934 162 A CB -0.043 18.961 19.000 0.007 0.000 1.191 162 A HN 0.425 nan 8.150 nan 0.000 0.511 163 E N 1.924 121.837 120.200 -0.478 0.000 3.352 163 E HA 0.135 4.485 4.350 0.000 0.000 0.254 163 E C -1.155 175.201 176.600 -0.406 0.000 1.229 163 E CA -0.736 55.078 56.400 -0.978 0.000 0.949 163 E CB 0.962 29.830 29.700 -1.387 0.000 1.373 163 E HN 0.734 nan 8.360 nan 0.000 0.392 164 D N 0.452 120.780 120.400 -0.120 0.000 2.380 164 D HA -0.021 4.619 4.640 0.000 0.000 0.254 164 D C 0.908 177.276 176.300 0.114 0.000 1.288 164 D CA -0.255 53.751 54.000 0.010 0.000 1.008 164 D CB 0.956 41.774 40.800 0.031 0.000 1.099 164 D HN 0.135 nan 8.370 nan 0.000 0.537 165 E N -0.203 120.043 120.200 0.076 0.000 2.058 165 E HA -0.232 4.118 4.350 0.000 0.000 0.194 165 E C 1.870 178.526 176.600 0.094 0.000 0.997 165 E CA 1.559 58.007 56.400 0.079 0.000 0.801 165 E CB -0.122 29.601 29.700 0.039 0.000 0.746 165 E HN 0.560 nan 8.360 nan 0.000 0.450 166 E N 0.334 120.579 120.200 0.074 0.000 2.097 166 E HA -0.239 4.111 4.350 0.000 0.000 0.196 166 E C 1.880 178.510 176.600 0.050 0.000 1.000 166 E CA 1.131 57.552 56.400 0.035 0.000 0.804 166 E CB -0.338 29.374 29.700 0.020 0.000 0.740 166 E HN 0.218 nan 8.360 nan 0.000 0.454 167 F N 1.555 121.493 119.950 -0.021 0.000 2.087 167 F HA -0.315 4.212 4.527 0.000 0.000 0.299 167 F C 2.089 177.938 175.800 0.082 0.000 1.100 167 F CA 1.547 59.573 58.000 0.044 0.000 1.226 167 F CB -0.357 38.707 39.000 0.107 0.000 0.983 167 F HN -0.184 nan 8.300 nan 0.000 0.479 168 V N 0.705 120.702 119.914 0.139 0.000 2.261 168 V HA -0.351 3.769 4.120 0.000 0.000 0.246 168 V C 2.475 178.525 176.094 -0.073 0.000 1.047 168 V CA 2.457 64.771 62.300 0.025 0.000 1.015 168 V CB -0.962 30.910 31.823 0.081 0.000 0.642 168 V HN 0.373 nan 8.190 nan 0.000 0.446 169 K N 0.371 120.729 120.400 -0.071 0.000 2.097 169 K HA -0.247 4.073 4.320 0.000 0.000 0.206 169 K C 2.275 178.763 176.600 -0.187 0.000 1.049 169 K CA 1.835 58.062 56.287 -0.100 0.000 0.933 169 K CB -0.160 32.294 32.500 -0.078 0.000 0.717 169 K HN 0.419 nan 8.250 nan 0.000 0.442 170 K N -0.272 119.947 120.400 -0.301 0.000 2.002 170 K HA -0.171 4.149 4.320 0.000 0.000 0.209 170 K C 1.745 177.960 176.600 -0.643 0.000 1.048 170 K CA 1.961 57.931 56.287 -0.528 0.000 0.930 170 K CB -0.231 31.823 32.500 -0.743 0.000 0.714 170 K HN 0.283 nan 8.250 nan 0.000 0.438 171 W N 0.787 121.837 121.300 -0.417 0.000 2.476 171 W HA -0.078 4.582 4.660 -0.000 0.000 0.281 171 W C 2.585 178.966 176.519 -0.230 0.000 1.230 171 W CA 0.834 57.935 57.345 -0.406 0.000 1.287 171 W CB -0.173 28.908 29.460 -0.631 0.000 1.108 171 W HN 0.219 nan 8.180 nan 0.000 0.567 172 S N -0.213 115.477 115.700 -0.016 0.000 2.402 172 S HA -0.188 4.282 4.470 0.000 0.000 0.229 172 S C 1.828 176.415 174.600 -0.020 0.000 1.021 172 S CA 1.311 59.506 58.200 -0.007 0.000 0.974 172 S CB -1.037 62.147 63.200 -0.028 0.000 0.800 172 S HN 0.204 nan 8.310 nan 0.000 0.484 173 S N 1.321 116.977 115.700 -0.073 0.000 2.522 173 S HA 0.148 4.618 4.470 0.000 0.000 0.227 173 S C 1.513 176.072 174.600 -0.068 0.000 0.986 173 S CA -0.181 57.975 58.200 -0.074 0.000 0.929 173 S CB -0.380 62.753 63.200 -0.112 0.000 0.769 173 S HN 0.558 nan 8.310 nan 0.000 0.529 174 R N 0.579 121.042 120.500 -0.063 0.000 2.426 174 R HA 0.328 4.668 4.340 0.000 0.000 0.263 174 R C 1.251 177.581 176.300 0.050 0.000 0.961 174 R CA 0.357 56.441 56.100 -0.027 0.000 1.086 174 R CB 0.016 30.287 30.300 -0.048 0.000 1.186 174 R HN 0.546 nan 8.270 nan 0.000 0.537 175 G N 0.839 109.669 108.800 0.050 0.000 2.143 175 G HA2 -0.247 3.713 3.960 0.000 0.000 0.249 175 G HA3 -0.247 3.713 3.960 0.000 0.000 0.249 175 G C -0.342 174.618 174.900 0.099 0.000 0.981 175 G CA -0.384 44.760 45.100 0.073 0.000 0.665 175 G HN 0.324 nan 8.290 nan 0.000 0.528 176 N N 0.255 119.023 118.700 0.114 0.000 2.438 176 N HA 0.534 5.274 4.740 0.000 0.000 0.282 176 N C 1.513 177.066 175.510 0.071 0.000 1.037 176 N CA 0.101 53.223 53.050 0.120 0.000 0.942 176 N CB 1.199 39.791 38.487 0.175 0.000 1.136 176 N HN 0.480 nan 8.380 nan 0.000 0.481 177 I N -1.738 118.864 120.570 0.054 0.000 3.956 177 I HA 0.509 4.679 4.170 0.000 0.000 0.333 177 I C 0.287 176.383 176.117 -0.035 0.000 1.302 177 I CA -0.182 61.110 61.300 -0.013 0.000 1.122 177 I CB 0.383 38.373 38.000 -0.016 0.000 1.013 177 I HN 0.262 nan 8.210 nan 0.000 0.405 178 A N 0.551 123.380 122.820 0.015 0.000 2.608 178 A HA 0.694 5.014 4.320 0.000 0.000 0.292 178 A C -1.562 176.047 177.584 0.042 0.000 1.066 178 A CA -0.451 51.596 52.037 0.017 0.000 0.676 178 A CB 1.826 20.834 19.000 0.013 0.000 1.277 178 A HN 0.041 nan 8.150 nan 0.000 0.413 179 V N 1.094 121.041 119.914 0.055 0.000 2.555 179 V HA 0.858 4.978 4.120 0.000 0.000 0.302 179 V C -0.308 175.789 176.094 0.005 0.000 1.038 179 V CA -0.005 62.331 62.300 0.061 0.000 0.887 179 V CB 1.396 33.360 31.823 0.234 0.000 0.991 179 V HN 1.175 nan 8.190 nan 0.000 0.434 180 E N 4.785 124.938 120.200 -0.079 0.000 2.391 180 E HA 0.428 4.778 4.350 0.000 0.000 0.256 180 E C -0.721 175.796 176.600 -0.138 0.000 0.975 180 E CA -0.536 55.823 56.400 -0.069 0.000 0.881 180 E CB 1.952 31.614 29.700 -0.064 0.000 1.728 180 E HN 0.655 nan 8.360 nan 0.000 0.446 181 M N -0.095 119.437 119.600 -0.113 0.000 2.249 181 M HA 0.129 4.609 4.480 0.000 0.000 0.318 181 M C 0.606 176.807 176.300 -0.165 0.000 0.930 181 M CA 0.105 55.324 55.300 -0.134 0.000 1.080 181 M CB 0.951 33.522 32.600 -0.049 0.000 1.797 181 M HN 0.412 nan 8.290 nan 0.000 0.619 182 E N -0.887 119.193 120.200 -0.200 0.000 2.715 182 E HA 0.163 4.513 4.350 0.000 0.000 0.224 182 E C 1.174 177.564 176.600 -0.351 0.000 0.962 182 E CA 0.074 56.313 56.400 -0.267 0.000 1.145 182 E CB -0.415 29.079 29.700 -0.344 0.000 1.083 182 E HN 0.296 nan 8.360 nan 0.000 0.506 183 C N 1.631 120.698 119.300 -0.388 0.000 2.429 183 C HA 0.051 4.511 4.460 0.000 0.000 0.277 183 C C 2.910 177.468 174.990 -0.719 0.000 1.262 183 C CA 1.437 60.043 59.018 -0.687 0.000 1.733 183 C CB -0.888 26.476 27.740 -0.626 0.000 2.010 183 C HN 0.646 nan 8.230 nan 0.000 0.483 184 A N 0.307 122.923 122.820 -0.340 0.000 1.883 184 A HA -0.226 4.094 4.320 0.000 0.000 0.217 184 A C 2.192 179.724 177.584 -0.086 0.000 1.186 184 A CA 2.730 54.675 52.037 -0.153 0.000 0.624 184 A CB -1.249 17.704 19.000 -0.078 0.000 0.822 184 A HN 0.570 nan 8.150 nan 0.000 0.444 185 T N 0.052 114.527 114.554 -0.131 0.000 2.684 185 T HA -0.157 4.193 4.350 0.000 0.000 0.267 185 T C 1.858 176.432 174.700 -0.211 0.000 1.036 185 T CA 1.559 63.521 62.100 -0.230 0.000 1.148 185 T CB -0.465 68.221 68.868 -0.304 0.000 0.863 185 T HN 0.361 nan 8.240 nan 0.000 0.436 186 L N 0.708 121.771 121.223 -0.267 0.000 1.970 186 L HA -0.035 4.305 4.340 0.000 0.000 0.212 186 L C 2.110 179.010 176.870 0.050 0.000 1.071 186 L CA 1.810 56.537 54.840 -0.187 0.000 0.751 186 L CB -0.959 40.918 42.059 -0.303 0.000 0.889 186 L HN 0.343 nan 8.230 nan 0.000 0.432 187 F N -0.882 119.059 119.950 -0.016 0.000 2.102 187 F HA -0.250 4.277 4.527 0.000 0.000 0.298 187 F C 2.354 178.144 175.800 -0.017 0.000 1.105 187 F CA 1.217 59.224 58.000 0.011 0.000 1.239 187 F CB -0.903 38.112 39.000 0.025 0.000 0.991 187 F HN 0.103 nan 8.300 nan 0.000 0.474 188 T N 0.691 115.338 114.554 0.155 0.000 2.746 188 T HA -0.183 4.167 4.350 0.000 0.000 0.267 188 T C 1.812 176.454 174.700 -0.096 0.000 1.039 188 T CA 0.986 63.114 62.100 0.046 0.000 1.142 188 T CB -0.454 68.461 68.868 0.079 0.000 0.866 188 T HN 0.045 nan 8.240 nan 0.000 0.444 189 L N 1.055 122.167 121.223 -0.184 0.000 2.093 189 L HA 0.025 4.365 4.340 0.000 0.000 0.208 189 L C 2.507 179.136 176.870 -0.402 0.000 1.085 189 L CA 1.512 56.121 54.840 -0.385 0.000 0.755 189 L CB -0.779 41.062 42.059 -0.364 0.000 0.904 189 L HN 0.102 nan 8.230 nan 0.000 0.435 190 S N -0.704 114.948 115.700 -0.080 0.000 2.368 190 S HA -0.185 4.285 4.470 0.000 0.000 0.225 190 S C 1.978 176.512 174.600 -0.111 0.000 1.030 190 S CA 1.219 59.443 58.200 0.040 0.000 0.999 190 S CB -0.198 63.203 63.200 0.336 0.000 0.844 190 S HN 0.274 nan 8.310 nan 0.000 0.459 191 K N 1.114 121.477 120.400 -0.062 0.000 2.097 191 K HA 0.045 4.365 4.320 0.000 0.000 0.206 191 K C 1.795 178.311 176.600 -0.140 0.000 1.049 191 K CA 0.807 57.056 56.287 -0.063 0.000 0.933 191 K CB -0.542 31.948 32.500 -0.016 0.000 0.717 191 K HN 0.161 nan 8.250 nan 0.000 0.442 192 V N 0.784 120.567 119.914 -0.218 0.000 2.488 192 V HA -0.129 3.991 4.120 0.000 0.000 0.246 192 V C 1.735 177.622 176.094 -0.345 0.000 1.046 192 V CA 1.370 63.525 62.300 -0.242 0.000 1.053 192 V CB -0.215 31.456 31.823 -0.253 0.000 0.679 192 V HN 0.189 nan 8.190 nan 0.000 0.458 193 K N -0.153 119.882 120.400 -0.609 0.000 2.379 193 K HA 0.233 4.553 4.320 0.000 0.000 0.194 193 K C 1.487 177.729 176.600 -0.597 0.000 1.031 193 K CA 0.858 56.652 56.287 -0.821 0.000 1.037 193 K CB 0.325 31.697 32.500 -1.882 0.000 0.824 193 K HN 0.528 nan 8.250 nan 0.000 0.516 194 G N 1.375 109.948 108.800 -0.378 0.000 2.132 194 G HA2 -0.155 3.805 3.960 0.000 0.000 0.228 194 G HA3 -0.155 3.805 3.960 0.000 0.000 0.228 194 G C -0.416 174.534 174.900 0.085 0.000 1.000 194 G CA -0.280 44.753 45.100 -0.111 0.000 0.693 194 G HN 0.049 nan 8.290 nan 0.000 0.515 195 W N 0.454 121.813 121.300 0.098 0.000 2.375 195 W HA 0.634 5.294 4.660 -0.000 0.000 0.336 195 W C 0.632 177.239 176.519 0.147 0.000 1.160 195 W CA -1.229 56.217 57.345 0.169 0.000 1.266 195 W CB 0.619 30.283 29.460 0.339 0.000 1.195 195 W HN -0.034 nan 8.180 nan 0.000 0.599 196 K N 1.976 122.595 120.400 0.365 0.000 2.281 196 K HA 0.465 4.785 4.320 0.000 0.000 0.272 196 K C -0.371 176.389 176.600 0.266 0.000 1.048 196 K CA -0.167 56.256 56.287 0.228 0.000 0.898 196 K CB 1.273 33.847 32.500 0.124 0.000 1.128 196 K HN 0.220 nan 8.250 nan 0.000 0.460 197 S N 1.002 116.860 115.700 0.264 0.000 2.599 197 S HA 0.859 5.329 4.470 0.000 0.000 0.287 197 S C -1.130 173.598 174.600 0.215 0.000 1.105 197 S CA -0.847 57.537 58.200 0.306 0.000 0.899 197 S CB 2.054 65.512 63.200 0.431 0.000 1.100 197 S HN 0.713 nan 8.310 nan 0.000 0.482 198 A N 0.843 123.825 122.820 0.270 0.000 2.581 198 A HA 0.909 5.229 4.320 0.000 0.000 0.290 198 A C -1.217 176.557 177.584 0.316 0.000 1.119 198 A CA -0.741 51.429 52.037 0.223 0.000 0.670 198 A CB 1.509 20.556 19.000 0.078 0.000 1.280 198 A HN 0.621 nan 8.150 nan 0.000 0.425 199 T N 0.077 114.801 114.554 0.284 0.000 2.956 199 T HA 0.600 4.950 4.350 0.000 0.000 0.312 199 T C -1.370 173.422 174.700 0.154 0.000 1.151 199 T CA -0.367 61.876 62.100 0.238 0.000 1.024 199 T CB 1.589 70.606 68.868 0.249 0.000 1.140 199 T HN 1.059 nan 8.240 nan 0.000 0.473 200 V N 3.538 123.556 119.914 0.173 0.000 2.656 200 V HA 0.659 4.779 4.120 0.000 0.000 0.307 200 V C -0.735 175.523 176.094 0.274 0.000 1.051 200 V CA -0.873 61.510 62.300 0.138 0.000 0.893 200 V CB 1.745 33.618 31.823 0.084 0.000 0.999 200 V HN 0.712 nan 8.190 nan 0.000 0.426 201 L N 3.589 124.934 121.223 0.203 0.000 2.341 201 L HA 0.732 5.072 4.340 0.000 0.000 0.267 201 L C -0.801 176.177 176.870 0.181 0.000 1.009 201 L CA -1.047 53.882 54.840 0.149 0.000 0.819 201 L CB 2.402 44.515 42.059 0.090 0.000 1.323 201 L HN 0.345 nan 8.230 nan 0.000 0.425 202 V N 2.359 122.304 119.914 0.053 0.000 2.370 202 V HA 0.230 4.350 4.120 0.000 0.000 0.283 202 V C 0.125 176.197 176.094 -0.036 0.000 1.023 202 V CA -0.727 61.572 62.300 -0.002 0.000 0.857 202 V CB 1.869 33.647 31.823 -0.075 0.000 0.985 202 V HN 0.411 nan 8.190 nan 0.000 0.443 203 V N 5.456 125.343 119.914 -0.045 0.000 2.425 203 V HA 0.045 4.165 4.120 0.000 0.000 0.276 203 V C 1.418 177.487 176.094 -0.043 0.000 1.017 203 V CA 0.986 63.266 62.300 -0.034 0.000 1.062 203 V CB 0.825 32.626 31.823 -0.036 0.000 0.997 203 V HN 1.129 nan 8.190 nan 0.000 0.476 204 S N 2.270 117.954 115.700 -0.026 0.000 2.492 204 S HA 0.122 4.592 4.470 0.000 0.000 0.218 204 S C 0.353 174.949 174.600 -0.008 0.000 1.016 204 S CA 0.107 58.295 58.200 -0.019 0.000 0.916 204 S CB 0.138 63.332 63.200 -0.010 0.000 0.791 204 S HN 0.879 nan 8.310 nan 0.000 0.513 205 D N -0.053 120.343 120.400 -0.007 0.000 2.623 205 D HA 0.216 4.856 4.640 0.000 0.000 0.241 205 D C -1.896 174.393 176.300 -0.018 0.000 1.241 205 D CA -0.601 53.395 54.000 -0.006 0.000 0.788 205 D CB 0.824 41.629 40.800 0.008 0.000 1.413 205 D HN 0.030 nan 8.370 nan 0.000 0.429 206 N N 1.257 119.943 118.700 -0.022 0.000 2.483 206 N HA 0.248 4.988 4.740 0.000 0.000 0.267 206 N C 0.524 176.022 175.510 -0.021 0.000 0.998 206 N CA -0.460 52.569 53.050 -0.035 0.000 0.918 206 N CB 1.610 40.068 38.487 -0.048 0.000 1.215 206 N HN 0.455 nan 8.380 nan 0.000 0.500 207 L N 1.999 123.216 121.223 -0.010 0.000 2.478 207 L HA 0.128 4.468 4.340 0.000 0.000 0.223 207 L C 1.802 178.677 176.870 0.009 0.000 1.140 207 L CA 0.487 55.334 54.840 0.013 0.000 0.842 207 L CB -0.007 42.088 42.059 0.061 0.000 0.953 207 L HN 0.517 nan 8.230 nan 0.000 0.452 208 A N -0.472 122.339 122.820 -0.016 0.000 2.307 208 A HA 0.192 4.512 4.320 0.000 0.000 0.218 208 A C 0.721 178.294 177.584 -0.018 0.000 1.228 208 A CA 0.192 52.217 52.037 -0.021 0.000 0.857 208 A CB -0.001 18.969 19.000 -0.050 0.000 0.897 208 A HN 0.234 nan 8.150 nan 0.000 0.495 215 T N 1.801 116.354 114.554 -0.001 0.000 2.868 215 T HA 0.249 4.599 4.350 0.000 0.000 0.292 215 T C 0.803 175.501 174.700 -0.004 0.000 1.028 215 T CA -0.375 61.725 62.100 -0.000 0.000 1.059 215 T CB 1.630 70.499 68.868 0.002 0.000 0.991 215 T HN 0.792 nan 8.240 nan 0.000 0.531 216 K N 0.280 120.678 120.400 -0.004 0.000 2.211 216 K HA -0.124 4.196 4.320 0.000 0.000 0.203 216 K C 2.135 178.732 176.600 -0.004 0.000 1.050 216 K CA 1.317 57.600 56.287 -0.008 0.000 0.945 216 K CB -0.029 32.466 32.500 -0.009 0.000 0.732 216 K HN 0.868 nan 8.250 nan 0.000 0.451 217 E N 0.429 120.629 120.200 0.000 0.000 2.028 217 E HA -0.172 4.178 4.350 0.000 0.000 0.190 217 E C 1.600 178.205 176.600 0.008 0.000 0.984 217 E CA 0.924 57.327 56.400 0.005 0.000 0.800 217 E CB 0.121 29.824 29.700 0.006 0.000 0.758 217 E HN 0.193 nan 8.360 nan 0.000 0.448 218 E N 0.684 120.888 120.200 0.006 0.000 2.153 218 E HA -0.174 4.176 4.350 0.000 0.000 0.194 218 E C 2.135 178.737 176.600 0.004 0.000 0.988 218 E CA 0.503 56.908 56.400 0.007 0.000 0.811 218 E CB -0.276 29.426 29.700 0.002 0.000 0.746 218 E HN 0.280 nan 8.360 nan 0.000 0.466 219 L N 1.787 123.007 121.223 -0.005 0.000 1.970 219 L HA -0.191 4.149 4.340 0.000 0.000 0.212 219 L C 1.923 178.796 176.870 0.006 0.000 1.071 219 L CA 1.954 56.786 54.840 -0.014 0.000 0.751 219 L CB -0.536 41.509 42.059 -0.024 0.000 0.889 219 L HN 0.018 nan 8.230 nan 0.000 0.432 220 E N -0.433 119.773 120.200 0.011 0.000 2.118 220 E HA -0.304 4.046 4.350 0.000 0.000 0.195 220 E C 2.147 178.780 176.600 0.055 0.000 0.992 220 E CA 1.468 57.885 56.400 0.028 0.000 0.804 220 E CB -0.232 29.478 29.700 0.017 0.000 0.741 220 E HN 0.520 nan 8.360 nan 0.000 0.458 221 K N 0.752 121.181 120.400 0.048 0.000 2.026 221 K HA -0.137 4.183 4.320 0.000 0.000 0.208 221 K C 2.243 178.907 176.600 0.107 0.000 1.048 221 K CA 1.628 57.953 56.287 0.064 0.000 0.929 221 K CB 0.023 32.552 32.500 0.047 0.000 0.713 221 K HN -0.075 nan 8.250 nan 0.000 0.439 222 S N 0.350 116.111 115.700 0.101 0.000 2.368 222 S HA -0.089 4.381 4.470 0.000 0.000 0.224 222 S C 1.961 176.758 174.600 0.329 0.000 1.029 222 S CA 1.128 59.427 58.200 0.166 0.000 0.988 222 S CB -0.139 63.055 63.200 -0.010 0.000 0.838 222 S HN 0.141 nan 8.310 nan 0.000 0.462 223 V N 2.637 122.685 119.914 0.224 0.000 2.231 223 V HA -0.255 3.865 4.120 0.000 0.000 0.248 223 V C 2.487 178.800 176.094 0.365 0.000 1.054 223 V CA 1.678 64.154 62.300 0.293 0.000 1.015 223 V CB -0.634 31.254 31.823 0.109 0.000 0.638 223 V HN 0.434 nan 8.190 nan 0.000 0.444 224 M N -0.280 119.444 119.600 0.207 0.000 2.065 224 M HA -0.190 4.290 4.480 0.000 0.000 0.259 224 M C 2.046 178.418 176.300 0.120 0.000 1.069 224 M CA 1.772 57.155 55.300 0.140 0.000 1.110 224 M CB -1.614 31.037 32.600 0.086 0.000 1.328 224 M HN 0.394 nan 8.290 nan 0.000 0.405 225 D N -0.231 120.261 120.400 0.153 0.000 2.182 225 D HA -0.107 4.533 4.640 0.000 0.000 0.201 225 D C 1.991 178.304 176.300 0.021 0.000 0.986 225 D CA 1.710 55.778 54.000 0.114 0.000 0.847 225 D CB -0.329 40.586 40.800 0.192 0.000 0.942 225 D HN 0.519 nan 8.370 nan 0.000 0.467 226 G N 0.342 109.218 108.800 0.126 0.000 2.545 226 G HA2 0.085 4.045 3.960 0.000 0.000 0.212 226 G HA3 0.085 4.045 3.960 0.000 0.000 0.212 226 G C 1.686 176.377 174.900 -0.349 0.000 1.144 226 G CA 0.626 45.616 45.100 -0.184 0.000 0.813 226 G HN 0.328 nan 8.290 nan 0.000 0.531 227 A N 1.167 123.876 122.820 -0.186 0.000 2.024 227 A HA -0.029 4.291 4.320 0.000 0.000 0.220 227 A C 2.220 179.602 177.584 -0.336 0.000 1.164 227 A CA 1.866 53.683 52.037 -0.366 0.000 0.643 227 A CB -0.303 18.656 19.000 -0.068 0.000 0.806 227 A HN 0.379 nan 8.150 nan 0.000 0.451 228 K N -0.416 119.835 120.400 -0.248 0.000 2.097 228 K HA -0.026 4.294 4.320 0.000 0.000 0.205 228 K C 2.257 178.686 176.600 -0.284 0.000 1.050 228 K CA 1.078 57.248 56.287 -0.194 0.000 0.938 228 K CB -0.268 32.167 32.500 -0.108 0.000 0.718 228 K HN 0.452 nan 8.250 nan 0.000 0.442 229 A N 0.869 123.399 122.820 -0.484 0.000 1.929 229 A HA -0.075 4.245 4.320 0.000 0.000 0.216 229 A C 2.319 179.671 177.584 -0.386 0.000 1.176 229 A CA 1.049 52.733 52.037 -0.587 0.000 0.628 229 A CB -0.428 17.750 19.000 -1.369 0.000 0.816 229 A HN 0.050 nan 8.150 nan 0.000 0.444 230 V N 0.138 119.823 119.914 -0.381 0.000 2.307 230 V HA -0.234 3.886 4.120 0.000 0.000 0.245 230 V C 2.540 178.466 176.094 -0.280 0.000 1.045 230 V CA 1.860 64.003 62.300 -0.261 0.000 1.024 230 V CB -0.765 30.825 31.823 -0.389 0.000 0.651 230 V HN 0.558 nan 8.190 nan 0.000 0.449 231 L N -0.267 120.705 121.223 -0.419 0.000 2.083 231 L HA -0.168 4.172 4.340 0.000 0.000 0.209 231 L C 2.435 179.070 176.870 -0.392 0.000 1.083 231 L CA 1.503 55.964 54.840 -0.632 0.000 0.752 231 L CB -0.735 40.510 42.059 -1.357 0.000 0.899 231 L HN 0.366 nan 8.230 nan 0.000 0.433 232 D N -0.530 119.770 120.400 -0.166 0.000 2.097 232 D HA -0.159 4.481 4.640 0.000 0.000 0.195 232 D C 2.105 178.394 176.300 -0.018 0.000 0.989 232 D CA 1.843 55.876 54.000 0.053 0.000 0.827 232 D CB -0.225 40.585 40.800 0.017 0.000 0.966 232 D HN 0.283 nan 8.370 nan 0.000 0.456 233 T N 1.794 116.303 114.554 -0.074 0.000 2.622 233 T HA -0.124 4.226 4.350 0.000 0.000 0.266 233 T C 2.213 176.883 174.700 -0.050 0.000 1.047 233 T CA 0.468 62.535 62.100 -0.055 0.000 1.159 233 T CB -0.511 68.327 68.868 -0.051 0.000 0.863 233 T HN 0.112 nan 8.240 nan 0.000 0.422 234 L N 1.103 122.279 121.223 -0.078 0.000 2.081 234 L HA -0.155 4.185 4.340 0.000 0.000 0.212 234 L C 2.550 179.395 176.870 -0.041 0.000 1.080 234 L CA 1.788 56.585 54.840 -0.071 0.000 0.754 234 L CB -0.627 41.366 42.059 -0.110 0.000 0.893 234 L HN 0.502 nan 8.230 nan 0.000 0.433 235 T N -4.504 110.044 114.554 -0.010 0.000 3.122 235 T HA 0.106 4.456 4.350 0.000 0.000 0.250 235 T C 0.895 175.613 174.700 0.029 0.000 1.067 235 T CA 0.148 62.270 62.100 0.036 0.000 0.966 235 T CB -0.137 68.813 68.868 0.137 0.000 1.002 235 T HN 0.338 nan 8.240 nan 0.000 0.542 236 S N 0.000 115.706 115.700 0.010 0.000 2.498 236 S HA 0.000 4.470 4.470 0.000 0.000 0.327 236 S CA 0.000 58.202 58.200 0.003 0.000 1.107 236 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517