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 2qex_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKLDGRARRV PQAVKGRSAH PPKTEKDRSL DATA SEQUENCE DLNDKERQLA VRSALAATAD ADLVADRGHE FDRDEVPVVV SDDFEDLVKT DATA SEQUENCE QEVVSLLEAL DVHADIDRAD ETKIKAGQGS ARGRKYRRPA SILFVTSDEP DATA SEQUENCE STAARNLAGA DVATASEVNT EDLAPGGAPG RLTVFTESAL AEVAER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.259 176.300 -0.068 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.046 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.051 0.000 1.302 2 Q N 0.978 120.735 119.800 -0.072 0.000 2.301 2 Q HA 0.895 5.234 4.340 -0.000 0.000 0.267 2 Q C -1.302 174.634 176.000 -0.107 0.000 1.035 2 Q CA -0.776 54.977 55.803 -0.084 0.000 0.856 2 Q CB 1.939 30.638 28.738 -0.064 0.000 1.337 2 Q HN 0.689 nan 8.270 nan 0.000 0.450 3 A N 0.905 123.653 122.820 -0.120 0.000 2.375 3 A HA 0.605 4.925 4.320 -0.000 0.000 0.295 3 A C -0.764 176.751 177.584 -0.115 0.000 1.066 3 A CA -0.849 51.111 52.037 -0.129 0.000 0.722 3 A CB 1.028 19.912 19.000 -0.194 0.000 1.206 3 A HN 0.649 nan 8.150 nan 0.000 0.435 4 T N 3.727 118.218 114.554 -0.105 0.000 2.784 4 T HA 0.270 4.620 4.350 -0.000 0.000 0.291 4 T C 0.499 175.031 174.700 -0.280 0.000 0.942 4 T CA 0.693 62.667 62.100 -0.210 0.000 1.161 4 T CB -0.566 68.150 68.868 -0.254 0.000 0.885 4 T HN 0.419 nan 8.240 nan 0.000 0.534 5 I N 3.443 123.845 120.570 -0.280 0.000 2.519 5 I HA 0.266 4.436 4.170 -0.000 0.000 0.287 5 I C -0.345 175.559 176.117 -0.356 0.000 1.047 5 I CA -0.497 60.690 61.300 -0.189 0.000 1.381 5 I CB 0.519 38.457 38.000 -0.104 0.000 1.417 5 I HN 0.563 nan 8.210 nan 0.000 0.540 6 Y N 2.869 123.161 120.300 -0.013 0.000 2.409 6 Y HA 0.249 4.799 4.550 -0.000 0.000 0.343 6 Y C 0.024 175.934 175.900 0.017 0.000 0.973 6 Y CA -1.091 57.008 58.100 -0.001 0.000 1.064 6 Y CB 1.355 39.810 38.460 -0.009 0.000 1.207 6 Y HN 0.617 nan 8.280 nan 0.000 0.452 7 D N 0.669 121.169 120.400 0.166 0.000 2.411 7 D HA 0.145 4.785 4.640 -0.000 0.000 0.251 7 D C 0.526 176.911 176.300 0.142 0.000 1.201 7 D CA -0.518 53.555 54.000 0.121 0.000 0.996 7 D CB 0.858 41.705 40.800 0.078 0.000 1.101 7 D HN 0.528 nan 8.370 nan 0.000 0.504 8 L N -0.346 120.949 121.223 0.120 0.000 2.700 8 L HA -0.013 4.327 4.340 -0.000 0.000 0.240 8 L C 0.518 177.447 176.870 0.098 0.000 1.162 8 L CA 0.738 55.652 54.840 0.124 0.000 0.874 8 L CB -0.475 41.652 42.059 0.112 0.000 1.001 8 L HN 0.440 nan 8.230 nan 0.000 0.447 9 D N -0.255 120.200 120.400 0.092 0.000 2.433 9 D HA 0.125 4.765 4.640 -0.000 0.000 0.211 9 D C 1.429 177.777 176.300 0.080 0.000 1.114 9 D CA 0.770 54.814 54.000 0.073 0.000 0.837 9 D CB 1.138 41.974 40.800 0.059 0.000 0.984 9 D HN 0.308 nan 8.370 nan 0.000 0.505 10 G N 1.721 110.587 108.800 0.110 0.000 2.137 10 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.237 10 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.237 10 G C 0.145 175.175 174.900 0.215 0.000 1.002 10 G CA -0.298 44.867 45.100 0.107 0.000 0.702 10 G HN 0.177 nan 8.290 nan 0.000 0.515 11 N N 0.429 119.266 118.700 0.228 0.000 2.443 11 N HA 0.607 5.347 4.740 -0.000 0.000 0.293 11 N C 0.606 176.205 175.510 0.149 0.000 1.159 11 N CA 0.286 53.448 53.050 0.186 0.000 0.904 11 N CB 1.203 39.743 38.487 0.088 0.000 1.214 11 N HN 0.444 nan 8.380 nan 0.000 0.513 12 T N -2.617 111.927 114.554 -0.017 0.000 2.918 12 T HA 0.179 4.529 4.350 -0.000 0.000 0.302 12 T C -0.012 174.588 174.700 -0.167 0.000 1.045 12 T CA -0.282 61.650 62.100 -0.281 0.000 1.114 12 T CB 0.687 69.405 68.868 -0.250 0.000 0.965 12 T HN 0.515 nan 8.240 nan 0.000 0.540 13 D N 0.433 120.706 120.400 -0.212 0.000 2.997 13 D HA 0.459 5.099 4.640 -0.000 0.000 0.362 13 D C 0.737 176.968 176.300 -0.114 0.000 1.298 13 D CA 0.682 54.615 54.000 -0.112 0.000 0.756 13 D CB -0.432 40.331 40.800 -0.061 0.000 1.216 13 D HN 1.173 nan 8.370 nan 0.000 0.496 14 G N 1.210 109.934 108.800 -0.126 0.000 2.568 14 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.222 14 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.222 14 G C -0.619 174.204 174.900 -0.129 0.000 1.321 14 G CA -0.049 44.989 45.100 -0.104 0.000 0.893 14 G HN 0.597 nan 8.290 nan 0.000 0.569 15 E N -2.503 117.638 120.200 -0.098 0.000 2.409 15 E HA 0.630 4.980 4.350 -0.000 0.000 0.280 15 E C -0.805 175.749 176.600 -0.077 0.000 1.079 15 E CA -0.875 55.464 56.400 -0.101 0.000 0.840 15 E CB 1.636 31.273 29.700 -0.105 0.000 1.309 15 E HN 1.414 nan 8.360 nan 0.000 0.447 16 V N -1.199 118.666 119.914 -0.082 0.000 3.158 16 V HA 0.446 4.566 4.120 -0.000 0.000 0.311 16 V C -0.839 175.207 176.094 -0.080 0.000 1.181 16 V CA -1.220 61.038 62.300 -0.070 0.000 1.054 16 V CB 1.825 33.609 31.823 -0.064 0.000 1.085 16 V HN 0.715 nan 8.190 nan 0.000 0.446 17 D N 2.027 122.388 120.400 -0.066 0.000 2.325 17 D HA 0.305 4.945 4.640 -0.000 0.000 0.251 17 D C -0.352 175.894 176.300 -0.089 0.000 1.196 17 D CA -0.096 53.864 54.000 -0.065 0.000 0.866 17 D CB 1.916 42.693 40.800 -0.039 0.000 1.101 17 D HN 0.423 nan 8.370 nan 0.000 0.476 18 L N 6.250 127.397 121.223 -0.128 0.000 2.500 18 L HA 0.145 4.485 4.340 -0.000 0.000 0.272 18 L C -1.955 174.879 176.870 -0.061 0.000 1.149 18 L CA -0.801 53.915 54.840 -0.207 0.000 0.897 18 L CB 0.163 42.054 42.059 -0.279 0.000 1.178 18 L HN 0.188 nan 8.230 nan 0.000 0.473 19 P HA 0.010 nan 4.420 nan 0.000 0.270 19 P C -0.203 177.205 177.300 0.180 0.000 1.227 19 P CA -0.174 63.003 63.100 0.129 0.000 0.788 19 P CB 0.657 32.456 31.700 0.164 0.000 0.926 20 D N 0.032 120.488 120.400 0.093 0.000 2.149 20 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 20 D C 1.799 178.124 176.300 0.041 0.000 0.990 20 D CA 1.518 55.554 54.000 0.060 0.000 0.839 20 D CB -0.883 39.932 40.800 0.025 0.000 0.948 20 D HN 0.252 nan 8.370 nan 0.000 0.460 21 V N -1.014 118.892 119.914 -0.013 0.000 2.453 21 V HA -0.273 3.847 4.120 -0.000 0.000 0.252 21 V C 2.015 177.982 176.094 -0.213 0.000 1.068 21 V CA 1.418 63.628 62.300 -0.150 0.000 1.070 21 V CB -1.364 30.292 31.823 -0.279 0.000 0.664 21 V HN 0.016 nan 8.190 nan 0.000 0.461 22 F N 0.982 120.902 119.950 -0.048 0.000 2.641 22 F HA 0.084 4.611 4.527 -0.000 0.000 0.298 22 F C 2.333 178.113 175.800 -0.034 0.000 1.146 22 F CA 1.378 59.347 58.000 -0.052 0.000 1.464 22 F CB -0.405 38.543 39.000 -0.087 0.000 1.101 22 F HN 0.256 nan 8.300 nan 0.000 0.585 23 E N -0.856 119.400 120.200 0.093 0.000 2.481 23 E HA 0.049 4.399 4.350 -0.000 0.000 0.198 23 E C 0.315 176.925 176.600 0.018 0.000 1.027 23 E CA -0.037 56.395 56.400 0.054 0.000 0.900 23 E CB 0.232 29.958 29.700 0.044 0.000 0.993 23 E HN 0.088 nan 8.360 nan 0.000 0.482 24 T N 4.254 118.802 114.554 -0.011 0.000 2.888 24 T HA 0.062 4.412 4.350 -0.000 0.000 0.301 24 T C -2.235 172.458 174.700 -0.011 0.000 1.001 24 T CA -1.014 61.071 62.100 -0.024 0.000 1.147 24 T CB 0.621 69.454 68.868 -0.057 0.000 0.931 24 T HN 0.048 nan 8.240 nan 0.000 0.541 25 P HA 0.078 nan 4.420 nan 0.000 0.265 25 P C -0.121 177.179 177.300 -0.001 0.000 1.222 25 P CA -0.244 62.856 63.100 0.001 0.000 0.767 25 P CB 0.214 31.915 31.700 0.001 0.000 0.801 26 V N 5.301 125.219 119.914 0.006 0.000 2.644 26 V HA -0.065 4.055 4.120 -0.000 0.000 0.305 26 V C 1.295 177.392 176.094 0.005 0.000 1.053 26 V CA 0.881 63.186 62.300 0.007 0.000 1.186 26 V CB -0.599 31.235 31.823 0.017 0.000 0.895 26 V HN 0.557 nan 8.190 nan 0.000 0.490 27 R N 2.877 123.378 120.500 0.002 0.000 2.639 27 R HA 0.249 4.589 4.340 -0.000 0.000 0.273 27 R C 1.228 177.530 176.300 0.004 0.000 1.732 27 R CA 0.474 56.575 56.100 0.002 0.000 1.586 27 R CB 0.694 30.992 30.300 -0.002 0.000 1.263 27 R HN 0.864 nan 8.270 nan 0.000 0.615 28 S N 0.565 116.270 115.700 0.008 0.000 2.420 28 S HA -0.247 4.223 4.470 -0.000 0.000 0.237 28 S C 1.470 176.074 174.600 0.007 0.000 1.023 28 S CA 1.587 59.792 58.200 0.009 0.000 0.991 28 S CB -0.196 63.011 63.200 0.012 0.000 0.792 28 S HN 0.710 nan 8.310 nan 0.000 0.488 29 D N 1.869 122.272 120.400 0.005 0.000 2.149 29 D HA -0.090 4.550 4.640 -0.000 0.000 0.201 29 D C 2.016 178.317 176.300 0.003 0.000 0.972 29 D CA 0.796 54.798 54.000 0.004 0.000 0.835 29 D CB -0.498 40.304 40.800 0.003 0.000 0.966 29 D HN 0.492 nan 8.370 nan 0.000 0.476 30 L N 0.122 121.346 121.223 0.001 0.000 2.313 30 L HA 0.056 4.396 4.340 -0.000 0.000 0.214 30 L C 2.642 179.512 176.870 -0.000 0.000 1.119 30 L CA 0.302 55.142 54.840 -0.001 0.000 0.809 30 L CB -0.098 41.959 42.059 -0.003 0.000 0.933 30 L HN -0.010 nan 8.230 nan 0.000 0.449 31 I N -0.475 120.095 120.570 0.001 0.000 2.406 31 I HA -0.098 4.072 4.170 -0.000 0.000 0.249 31 I C 2.559 178.679 176.117 0.005 0.000 1.122 31 I CA 1.103 62.404 61.300 0.002 0.000 1.431 31 I CB -0.581 37.422 38.000 0.005 0.000 1.087 31 I HN 0.207 nan 8.210 nan 0.000 0.424 32 G N 0.801 109.604 108.800 0.006 0.000 2.422 32 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 32 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 32 G C 1.713 176.616 174.900 0.005 0.000 1.140 32 G CA 0.517 45.621 45.100 0.006 0.000 0.775 32 G HN 0.278 nan 8.290 nan 0.000 0.545 33 K N 0.425 120.828 120.400 0.004 0.000 2.103 33 K HA 0.136 4.456 4.320 -0.000 0.000 0.204 33 K C 2.743 179.345 176.600 0.003 0.000 1.052 33 K CA 1.040 57.329 56.287 0.003 0.000 0.945 33 K CB -0.214 32.288 32.500 0.002 0.000 0.722 33 K HN 0.199 nan 8.250 nan 0.000 0.443 34 A N 0.495 123.317 122.820 0.003 0.000 1.929 34 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 34 A C 2.150 179.737 177.584 0.004 0.000 1.176 34 A CA 1.158 53.197 52.037 0.002 0.000 0.628 34 A CB -0.381 18.619 19.000 0.001 0.000 0.816 34 A HN 0.158 nan 8.150 nan 0.000 0.444 35 V N -0.241 119.676 119.914 0.005 0.000 2.379 35 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 35 V C 2.599 178.698 176.094 0.007 0.000 1.044 35 V CA 2.093 64.397 62.300 0.007 0.000 1.036 35 V CB -0.713 31.115 31.823 0.008 0.000 0.664 35 V HN 0.597 nan 8.190 nan 0.000 0.453 36 R N -0.091 120.413 120.500 0.007 0.000 2.091 36 R HA -0.181 4.159 4.340 -0.000 0.000 0.238 36 R C 2.325 178.630 176.300 0.008 0.000 1.136 36 R CA 1.672 57.777 56.100 0.007 0.000 0.959 36 R CB -0.417 29.887 30.300 0.006 0.000 0.856 36 R HN 0.521 nan 8.270 nan 0.000 0.437 37 A N 0.549 123.374 122.820 0.007 0.000 1.877 37 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 37 A C 2.311 179.900 177.584 0.008 0.000 1.186 37 A CA 1.701 53.742 52.037 0.007 0.000 0.620 37 A CB -0.801 18.203 19.000 0.006 0.000 0.822 37 A HN 0.495 nan 8.150 nan 0.000 0.443 38 A N -0.964 121.861 122.820 0.008 0.000 2.019 38 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 38 A C 2.081 179.671 177.584 0.009 0.000 1.164 38 A CA 1.623 53.665 52.037 0.008 0.000 0.644 38 A CB -0.468 18.536 19.000 0.008 0.000 0.805 38 A HN 0.681 nan 8.150 nan 0.000 0.449 39 Q N -1.044 118.762 119.800 0.009 0.000 2.187 39 Q HA 0.058 4.398 4.340 -0.000 0.000 0.199 39 Q C 2.331 178.338 176.000 0.011 0.000 0.957 39 Q CA 1.010 56.819 55.803 0.009 0.000 0.857 39 Q CB -0.211 28.532 28.738 0.008 0.000 0.929 39 Q HN 0.686 nan 8.270 nan 0.000 0.453 40 A N 1.214 124.041 122.820 0.013 0.000 1.903 40 A HA -0.103 4.216 4.320 -0.000 0.000 0.213 40 A C 1.668 179.263 177.584 0.019 0.000 1.185 40 A CA 0.817 52.865 52.037 0.017 0.000 0.628 40 A CB -0.247 18.764 19.000 0.017 0.000 0.830 40 A HN 0.246 nan 8.150 nan 0.000 0.446 41 N N 0.443 119.152 118.700 0.015 0.000 2.430 41 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 41 N C 1.442 176.962 175.510 0.016 0.000 1.032 41 N CA 1.479 54.538 53.050 0.015 0.000 0.893 41 N CB -0.292 38.202 38.487 0.012 0.000 0.957 41 N HN 0.794 nan 8.380 nan 0.000 0.442 42 R N -0.517 119.993 120.500 0.015 0.000 2.393 42 R HA 0.268 4.608 4.340 -0.000 0.000 0.244 42 R C -0.040 176.271 176.300 0.017 0.000 0.920 42 R CA -0.362 55.747 56.100 0.015 0.000 1.076 42 R CB 0.241 30.548 30.300 0.011 0.000 1.119 42 R HN -0.253 nan 8.270 nan 0.000 0.524 43 K N 2.335 122.748 120.400 0.023 0.000 2.298 43 K HA 0.117 4.437 4.320 -0.000 0.000 0.280 43 K C -0.389 176.238 176.600 0.045 0.000 1.032 43 K CA 0.039 56.343 56.287 0.028 0.000 0.958 43 K CB 1.022 33.545 32.500 0.038 0.000 0.978 43 K HN 0.198 nan 8.250 nan 0.000 0.472 44 Q N 1.614 121.442 119.800 0.047 0.000 2.259 44 Q HA 0.164 4.504 4.340 -0.000 0.000 0.249 44 Q C -0.635 175.453 176.000 0.146 0.000 0.914 44 Q CA -0.756 55.089 55.803 0.070 0.000 0.904 44 Q CB 1.018 29.785 28.738 0.047 0.000 1.213 44 Q HN 0.463 nan 8.270 nan 0.000 0.428 45 D N 1.752 122.228 120.400 0.127 0.000 2.424 45 D HA 0.146 4.786 4.640 -0.000 0.000 0.244 45 D C -0.712 175.720 176.300 0.219 0.000 1.134 45 D CA 0.712 54.796 54.000 0.140 0.000 0.881 45 D CB 0.365 41.199 40.800 0.056 0.000 1.191 45 D HN 0.393 nan 8.370 nan 0.000 0.445 46 Y N -1.266 119.036 120.300 0.003 0.000 2.705 46 Y HA 0.705 5.255 4.550 -0.000 0.000 0.332 46 Y C -0.349 175.553 175.900 0.003 0.000 1.221 46 Y CA -1.130 56.972 58.100 0.003 0.000 1.059 46 Y CB 1.436 39.898 38.460 0.004 0.000 1.298 46 Y HN 0.534 nan 8.280 nan 0.000 0.459 47 G N 0.597 109.392 108.800 -0.008 0.000 2.368 47 G HA2 0.437 4.397 3.960 -0.000 0.000 0.301 47 G HA3 0.437 4.397 3.960 -0.000 0.000 0.301 47 G C -1.311 173.593 174.900 0.007 0.000 1.640 47 G CA -0.578 44.453 45.100 -0.115 0.000 0.941 47 G HN 1.235 nan 8.290 nan 0.000 0.695 48 S N 0.702 116.406 115.700 0.006 0.000 2.589 48 S HA 0.465 4.934 4.470 -0.000 0.000 0.265 48 S C 0.242 174.845 174.600 0.004 0.000 1.342 48 S CA -0.293 57.920 58.200 0.022 0.000 1.005 48 S CB 1.402 64.615 63.200 0.022 0.000 0.909 48 S HN 0.773 nan 8.310 nan 0.000 0.555 49 D N 0.694 121.106 120.400 0.020 0.000 2.493 49 D HA 0.003 4.643 4.640 -0.000 0.000 0.240 49 D C 1.148 177.445 176.300 -0.005 0.000 1.142 49 D CA 0.087 54.102 54.000 0.025 0.000 0.872 49 D CB 0.563 41.395 40.800 0.053 0.000 1.173 49 D HN 0.567 nan 8.370 nan 0.000 0.467 50 E N 2.953 123.127 120.200 -0.044 0.000 2.209 50 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 50 E C 0.889 177.322 176.600 -0.278 0.000 0.993 50 E CA 1.082 57.373 56.400 -0.181 0.000 0.819 50 E CB -0.030 29.506 29.700 -0.274 0.000 0.745 50 E HN 0.675 nan 8.360 nan 0.000 0.477 51 Y N -0.156 120.141 120.300 -0.005 0.000 2.467 51 Y HA 0.318 4.868 4.550 -0.000 0.000 0.250 51 Y C 0.759 176.655 175.900 -0.005 0.000 1.155 51 Y CA -0.422 57.674 58.100 -0.006 0.000 1.249 51 Y CB 0.667 39.124 38.460 -0.005 0.000 1.146 51 Y HN -0.159 nan 8.280 nan 0.000 0.524 52 A N 0.678 123.564 122.820 0.110 0.000 2.537 52 A HA 0.362 4.682 4.320 -0.000 0.000 0.260 52 A C 1.567 179.182 177.584 0.053 0.000 1.082 52 A CA 1.129 53.207 52.037 0.070 0.000 0.765 52 A CB -0.981 18.044 19.000 0.042 0.000 1.019 52 A HN 0.897 nan 8.150 nan 0.000 0.507 53 G N 1.411 110.242 108.800 0.052 0.000 2.195 53 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.246 53 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.246 53 G C 0.616 175.544 174.900 0.046 0.000 0.984 53 G CA 0.456 45.578 45.100 0.037 0.000 0.633 53 G HN 0.823 nan 8.290 nan 0.000 0.525 54 L N -0.149 121.124 121.223 0.084 0.000 2.607 54 L HA 0.279 4.619 4.340 -0.000 0.000 0.228 54 L C 1.683 178.602 176.870 0.082 0.000 1.123 54 L CA -0.124 54.779 54.840 0.104 0.000 0.890 54 L CB 0.154 42.331 42.059 0.196 0.000 1.103 54 L HN 0.105 nan 8.230 nan 0.000 0.468 55 R N 0.629 121.161 120.500 0.052 0.000 4.164 55 R HA 0.156 4.496 4.340 -0.000 0.000 0.195 55 R C -0.153 176.145 176.300 -0.004 0.000 1.712 55 R CA 0.086 56.187 56.100 0.002 0.000 1.457 55 R CB -0.069 30.225 30.300 -0.010 0.000 1.387 55 R HN -0.066 nan 8.270 nan 0.000 0.785 56 T N -0.153 114.399 114.554 -0.003 0.000 2.957 56 T HA 0.264 4.614 4.350 -0.000 0.000 0.336 56 T C -2.404 172.287 174.700 -0.015 0.000 1.462 56 T CA -1.236 60.859 62.100 -0.009 0.000 1.073 56 T CB 1.663 70.529 68.868 -0.003 0.000 1.319 56 T HN 0.164 nan 8.240 nan 0.000 0.485 57 P HA 0.383 nan 4.420 nan 0.000 0.258 57 P C 0.325 177.595 177.300 -0.049 0.000 1.416 57 P CA -0.215 62.865 63.100 -0.034 0.000 0.927 57 P CB -0.328 31.351 31.700 -0.036 0.000 1.444 58 A N 0.906 123.699 122.820 -0.044 0.000 2.598 58 A HA -0.011 4.309 4.320 -0.000 0.000 0.239 58 A C 0.520 178.048 177.584 -0.093 0.000 1.032 58 A CA 0.738 52.737 52.037 -0.063 0.000 0.760 58 A CB -0.026 18.953 19.000 -0.035 0.000 0.946 58 A HN 0.219 nan 8.150 nan 0.000 0.512 59 E N 0.621 120.723 120.200 -0.164 0.000 2.320 59 E HA 0.488 4.838 4.350 -0.000 0.000 0.264 59 E C -0.848 175.595 176.600 -0.262 0.000 0.923 59 E CA -0.630 55.645 56.400 -0.208 0.000 0.796 59 E CB 2.088 31.625 29.700 -0.271 0.000 1.262 59 E HN 0.555 nan 8.360 nan 0.000 0.428 60 S N 0.699 116.273 115.700 -0.211 0.000 2.437 60 S HA 0.263 4.733 4.470 -0.000 0.000 0.305 60 S C 0.386 174.865 174.600 -0.203 0.000 1.109 60 S CA -0.529 57.582 58.200 -0.149 0.000 1.099 60 S CB 0.060 63.226 63.200 -0.056 0.000 1.004 60 S HN 0.439 nan 8.310 nan 0.000 0.475 61 F N 4.210 124.117 119.950 -0.071 0.000 2.408 61 F HA 0.160 4.687 4.527 -0.000 0.000 0.300 61 F C 2.011 177.716 175.800 -0.158 0.000 1.090 61 F CA 1.041 58.990 58.000 -0.085 0.000 1.427 61 F CB -0.495 38.473 39.000 -0.053 0.000 1.070 61 F HN 0.975 nan 8.300 nan 0.000 0.549 62 G N -0.207 108.505 108.800 -0.146 0.000 2.525 62 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.248 62 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.248 62 G C -0.051 174.586 174.900 -0.439 0.000 1.238 62 G CA -0.371 44.423 45.100 -0.510 0.000 0.926 62 G HN 0.237 nan 8.290 nan 0.000 0.574 63 S N 0.319 115.866 115.700 -0.255 0.000 2.632 63 S HA 0.599 5.069 4.470 -0.000 0.000 0.267 63 S C 1.370 175.985 174.600 0.025 0.000 1.276 63 S CA 1.309 59.526 58.200 0.028 0.000 0.998 63 S CB 1.124 64.385 63.200 0.103 0.000 0.953 63 S HN 2.560 nan 8.310 nan 0.000 0.547 64 G N 1.463 110.289 108.800 0.043 0.000 2.612 64 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.200 64 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.200 64 G C 0.512 175.409 174.900 -0.004 0.000 1.053 64 G CA -0.051 45.059 45.100 0.017 0.000 0.707 64 G HN 0.706 nan 8.290 nan 0.000 0.497 65 R N 1.174 121.663 120.500 -0.018 0.000 2.552 65 R HA 0.517 4.857 4.340 -0.000 0.000 0.314 65 R C 1.364 177.646 176.300 -0.029 0.000 1.041 65 R CA 0.685 56.752 56.100 -0.053 0.000 1.076 65 R CB 0.159 30.375 30.300 -0.139 0.000 1.290 65 R HN 1.577 nan 8.270 nan 0.000 0.563 66 G N 1.139 109.943 108.800 0.006 0.000 2.221 66 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.265 66 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.265 66 G C -0.445 174.469 174.900 0.024 0.000 1.041 66 G CA 0.378 45.486 45.100 0.015 0.000 0.807 66 G HN 0.540 nan 8.290 nan 0.000 0.502 67 Q N -1.101 118.730 119.800 0.052 0.000 2.451 67 Q HA 0.732 5.072 4.340 -0.000 0.000 0.281 67 Q C 0.206 176.289 176.000 0.138 0.000 1.099 67 Q CA -0.510 55.335 55.803 0.070 0.000 0.806 67 Q CB 2.004 30.773 28.738 0.052 0.000 1.419 67 Q HN 0.812 nan 8.270 nan 0.000 0.427 68 A N 0.580 123.467 122.820 0.113 0.000 2.462 68 A HA 0.105 4.425 4.320 -0.000 0.000 0.243 68 A C -0.542 177.183 177.584 0.236 0.000 1.076 68 A CA -0.038 52.074 52.037 0.124 0.000 0.773 68 A CB -0.164 18.872 19.000 0.059 0.000 1.010 68 A HN 0.763 nan 8.150 nan 0.000 0.493 69 H N 1.440 120.535 119.070 0.043 0.000 3.981 69 H HA 0.243 4.799 4.556 -0.000 0.000 0.208 69 H C -0.632 174.718 175.328 0.037 0.000 1.611 69 H CA -0.399 55.678 56.048 0.047 0.000 1.470 69 H CB -0.468 29.314 29.762 0.033 0.000 1.777 69 H HN 0.282 nan 8.280 nan 0.000 0.727 70 V N 3.325 123.331 119.914 0.154 0.000 2.495 70 V HA 0.187 4.307 4.120 -0.000 0.000 0.298 70 V C -2.044 174.092 176.094 0.069 0.000 1.031 70 V CA -2.364 59.991 62.300 0.092 0.000 0.871 70 V CB 1.959 33.828 31.823 0.077 0.000 0.988 70 V HN 0.401 nan 8.190 nan 0.000 0.432 71 P HA 0.194 nan 4.420 nan 0.000 0.262 71 P C -0.700 176.603 177.300 0.005 0.000 1.199 71 P CA 0.274 63.367 63.100 -0.011 0.000 0.763 71 P CB 0.301 31.991 31.700 -0.015 0.000 0.790 72 K N 2.647 123.038 120.400 -0.015 0.000 2.385 72 K HA 0.724 5.044 4.320 -0.000 0.000 0.248 72 K C -1.201 175.396 176.600 -0.005 0.000 0.955 72 K CA -0.984 55.327 56.287 0.040 0.000 0.816 72 K CB 2.128 34.733 32.500 0.176 0.000 1.250 72 K HN 0.230 nan 8.250 nan 0.000 0.434 73 L N 2.177 123.418 121.223 0.030 0.000 2.528 73 L HA 0.283 4.623 4.340 -0.000 0.000 0.267 73 L C -1.335 175.562 176.870 0.045 0.000 0.961 73 L CA 0.029 54.879 54.840 0.017 0.000 0.866 73 L CB 1.403 43.459 42.059 -0.005 0.000 1.248 73 L HN 0.669 nan 8.230 nan 0.000 0.404 74 D N 3.888 124.326 120.400 0.064 0.000 2.907 74 D HA -0.166 4.473 4.640 -0.000 0.000 0.226 74 D C 0.930 177.272 176.300 0.071 0.000 1.141 74 D CA 1.714 55.751 54.000 0.062 0.000 0.779 74 D CB -1.254 39.567 40.800 0.036 0.000 1.095 74 D HN 1.262 nan 8.370 nan 0.000 0.430 75 G N -0.127 108.740 108.800 0.111 0.000 2.221 75 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.265 75 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.265 75 G C 0.163 175.106 174.900 0.072 0.000 1.041 75 G CA 0.584 45.744 45.100 0.099 0.000 0.807 75 G HN 0.580 nan 8.290 nan 0.000 0.502 76 R N -0.257 120.286 120.500 0.071 0.000 2.514 76 R HA 0.673 5.013 4.340 -0.000 0.000 0.296 76 R C 0.430 176.760 176.300 0.050 0.000 1.012 76 R CA 0.159 56.289 56.100 0.049 0.000 0.897 76 R CB 1.179 31.500 30.300 0.035 0.000 1.184 76 R HN 0.789 nan 8.270 nan 0.000 0.440 77 A N 3.548 126.396 122.820 0.047 0.000 2.462 77 A HA 0.508 4.828 4.320 -0.000 0.000 0.243 77 A C -0.214 177.386 177.584 0.027 0.000 1.076 77 A CA 0.224 52.287 52.037 0.042 0.000 0.773 77 A CB 0.410 19.435 19.000 0.041 0.000 1.010 77 A HN 0.806 nan 8.150 nan 0.000 0.493 78 R N -0.481 120.031 120.500 0.020 0.000 2.766 78 R HA 0.627 4.967 4.340 -0.000 0.000 0.270 78 R C 0.869 177.174 176.300 0.009 0.000 1.035 78 R CA -0.220 55.887 56.100 0.013 0.000 0.911 78 R CB 1.099 31.405 30.300 0.010 0.000 1.243 78 R HN 0.970 nan 8.270 nan 0.000 0.460 79 R N -0.695 119.810 120.500 0.008 0.000 1.247 79 R HA -0.215 4.125 4.340 -0.000 0.000 0.031 79 R C -0.090 176.209 176.300 -0.000 0.000 0.958 79 R CA 1.862 57.966 56.100 0.006 0.000 1.979 79 R CB -1.832 28.471 30.300 0.005 0.000 0.185 79 R HN 0.427 nan 8.270 nan 0.000 0.728 80 V N -0.146 119.767 119.914 -0.001 0.000 2.788 80 V HA 0.079 4.199 4.120 -0.000 0.000 0.307 80 V C -1.464 174.622 176.094 -0.013 0.000 1.069 80 V CA -0.093 62.203 62.300 -0.008 0.000 1.173 80 V CB 0.686 32.508 31.823 -0.001 0.000 0.925 80 V HN 0.284 nan 8.190 nan 0.000 0.492 81 P HA -0.193 nan 4.420 nan 0.000 0.217 81 P C 1.369 178.658 177.300 -0.018 0.000 1.148 81 P CA 1.787 64.867 63.100 -0.033 0.000 0.834 81 P CB -0.049 31.615 31.700 -0.059 0.000 0.783 82 Q N -0.929 118.864 119.800 -0.011 0.000 2.247 82 Q HA 0.236 4.576 4.340 -0.000 0.000 0.205 82 Q C 0.006 176.008 176.000 0.003 0.000 0.896 82 Q CA -0.063 55.738 55.803 -0.003 0.000 0.950 82 Q CB -0.177 28.560 28.738 -0.001 0.000 1.054 82 Q HN 0.024 nan 8.270 nan 0.000 0.482 83 A N 0.535 123.358 122.820 0.004 0.000 2.337 83 A HA 0.572 4.892 4.320 -0.000 0.000 0.329 83 A C -0.311 177.278 177.584 0.009 0.000 1.146 83 A CA -0.672 51.371 52.037 0.009 0.000 0.800 83 A CB 1.544 20.552 19.000 0.013 0.000 1.220 83 A HN 0.119 nan 8.150 nan 0.000 0.472 84 V N 3.876 123.796 119.914 0.011 0.000 2.599 84 V HA 0.107 4.227 4.120 -0.000 0.000 0.300 84 V C 0.601 176.702 176.094 0.011 0.000 1.034 84 V CA 0.586 62.893 62.300 0.011 0.000 1.115 84 V CB 0.344 32.173 31.823 0.011 0.000 0.934 84 V HN 1.028 nan 8.190 nan 0.000 0.485 85 K N 1.142 121.548 120.400 0.011 0.000 3.512 85 K HA -0.144 4.176 4.320 -0.000 0.000 0.309 85 K C 0.584 177.191 176.600 0.011 0.000 1.350 85 K CA 1.133 57.427 56.287 0.012 0.000 0.960 85 K CB -1.964 30.544 32.500 0.013 0.000 1.290 85 K HN 1.028 nan 8.250 nan 0.000 0.454 86 G N 1.272 110.076 108.800 0.008 0.000 2.599 86 G HA2 0.374 4.334 3.960 -0.000 0.000 0.264 86 G HA3 0.374 4.334 3.960 -0.000 0.000 0.264 86 G C 0.264 175.165 174.900 0.001 0.000 1.200 86 G CA -0.208 44.895 45.100 0.005 0.000 0.896 86 G HN 0.351 nan 8.290 nan 0.000 0.536 87 R N -0.942 119.555 120.500 -0.004 0.000 2.738 87 R HA 0.390 4.730 4.340 -0.000 0.000 0.268 87 R C 0.063 176.347 176.300 -0.026 0.000 1.062 87 R CA -0.247 55.846 56.100 -0.012 0.000 1.158 87 R CB 0.509 30.798 30.300 -0.019 0.000 1.046 87 R HN 0.295 nan 8.270 nan 0.000 0.493 88 S N 0.617 116.300 115.700 -0.028 0.000 2.523 88 S HA 0.323 4.793 4.470 -0.000 0.000 0.275 88 S C 1.059 175.615 174.600 -0.074 0.000 1.281 88 S CA -0.040 58.139 58.200 -0.034 0.000 1.050 88 S CB 1.183 64.375 63.200 -0.014 0.000 0.937 88 S HN 0.714 nan 8.310 nan 0.000 0.492 89 A N 4.532 127.283 122.820 -0.115 0.000 1.832 89 A HA 0.003 4.323 4.320 -0.000 0.000 0.214 89 A C 0.850 178.226 177.584 -0.347 0.000 1.200 89 A CA 1.163 53.039 52.037 -0.268 0.000 0.610 89 A CB -0.470 18.330 19.000 -0.333 0.000 0.842 89 A HN 0.901 nan 8.150 nan 0.000 0.444 90 H N -0.168 118.892 119.070 -0.018 0.000 2.386 90 H HA 0.321 4.877 4.556 -0.000 0.000 0.232 90 H C -2.365 172.946 175.328 -0.027 0.000 1.416 90 H CA -2.049 53.985 56.048 -0.024 0.000 1.285 90 H CB -0.338 29.413 29.762 -0.019 0.000 1.625 90 H HN 0.491 nan 8.280 nan 0.000 0.521 91 P HA 0.213 nan 4.420 nan 0.000 0.275 91 P C -2.612 174.673 177.300 -0.025 0.000 1.266 91 P CA -1.316 61.792 63.100 0.013 0.000 0.793 91 P CB 0.531 32.225 31.700 -0.009 0.000 1.074 92 P HA 0.292 nan 4.420 nan 0.000 0.272 92 P C -0.544 176.614 177.300 -0.237 0.000 1.223 92 P CA 0.131 63.106 63.100 -0.209 0.000 0.784 92 P CB 0.419 31.935 31.700 -0.307 0.000 0.923 93 K N 0.228 120.452 120.400 -0.293 0.000 2.426 93 K HA 0.342 4.662 4.320 -0.000 0.000 0.251 93 K C 0.810 177.279 176.600 -0.219 0.000 0.941 93 K CA -0.587 55.577 56.287 -0.205 0.000 0.808 93 K CB 1.537 33.963 32.500 -0.123 0.000 1.265 93 K HN 0.166 nan 8.250 nan 0.000 0.432 94 T N 1.292 115.762 114.554 -0.141 0.000 2.812 94 T HA -0.094 4.256 4.350 -0.000 0.000 0.264 94 T C 0.831 175.490 174.700 -0.067 0.000 1.042 94 T CA 1.567 63.611 62.100 -0.093 0.000 1.140 94 T CB -0.019 68.819 68.868 -0.049 0.000 0.870 94 T HN 0.553 nan 8.240 nan 0.000 0.445 95 E N 1.273 121.436 120.200 -0.062 0.000 2.396 95 E HA -0.015 4.335 4.350 -0.000 0.000 0.200 95 E C 0.917 177.490 176.600 -0.044 0.000 1.023 95 E CA 0.507 56.880 56.400 -0.045 0.000 0.857 95 E CB -0.116 29.559 29.700 -0.042 0.000 0.775 95 E HN 0.389 nan 8.360 nan 0.000 0.525 96 K N 1.826 122.189 120.400 -0.062 0.000 2.401 96 K HA -0.043 4.277 4.320 -0.000 0.000 0.278 96 K C -0.470 176.112 176.600 -0.030 0.000 1.018 96 K CA -0.207 56.049 56.287 -0.053 0.000 0.981 96 K CB 0.501 32.955 32.500 -0.077 0.000 0.933 96 K HN -0.150 nan 8.250 nan 0.000 0.477 97 D N 3.951 124.340 120.400 -0.019 0.000 2.365 97 D HA 0.082 4.722 4.640 -0.000 0.000 0.237 97 D C -0.069 176.232 176.300 0.002 0.000 1.190 97 D CA -0.020 53.976 54.000 -0.006 0.000 0.867 97 D CB 0.611 41.407 40.800 -0.006 0.000 1.050 97 D HN 0.491 nan 8.370 nan 0.000 0.491 98 R N 1.548 122.057 120.500 0.014 0.000 2.466 98 R HA 0.125 4.465 4.340 -0.000 0.000 0.279 98 R C 0.633 176.948 176.300 0.025 0.000 0.976 98 R CA -0.328 55.789 56.100 0.028 0.000 1.081 98 R CB 0.348 30.681 30.300 0.054 0.000 1.215 98 R HN 0.326 nan 8.270 nan 0.000 0.546 99 S N -0.067 115.642 115.700 0.016 0.000 2.651 99 S HA 0.551 5.021 4.470 -0.000 0.000 0.291 99 S C -0.096 174.510 174.600 0.010 0.000 1.141 99 S CA -0.814 57.395 58.200 0.014 0.000 1.027 99 S CB 1.407 64.614 63.200 0.012 0.000 1.043 99 S HN 0.062 nan 8.310 nan 0.000 0.530 100 L N 1.402 122.630 121.223 0.009 0.000 2.333 100 L HA 0.606 4.946 4.340 -0.000 0.000 0.269 100 L C -0.761 176.112 176.870 0.005 0.000 1.010 100 L CA -0.967 53.877 54.840 0.007 0.000 0.818 100 L CB 1.861 43.925 42.059 0.007 0.000 1.306 100 L HN 0.648 nan 8.230 nan 0.000 0.430 101 D N 1.320 121.722 120.400 0.003 0.000 2.326 101 D HA 0.760 5.400 4.640 -0.000 0.000 0.251 101 D C -1.169 175.132 176.300 0.002 0.000 1.023 101 D CA -0.176 53.825 54.000 0.003 0.000 0.966 101 D CB 1.997 42.797 40.800 0.001 0.000 1.156 101 D HN 0.026 nan 8.370 nan 0.000 0.494 102 L N 1.663 122.887 121.223 0.002 0.000 2.676 102 L HA 0.293 4.633 4.340 -0.000 0.000 0.262 102 L C -1.550 175.320 176.870 0.000 0.000 0.932 102 L CA -0.575 54.265 54.840 0.001 0.000 0.932 102 L CB 1.641 43.701 42.059 0.001 0.000 1.355 102 L HN 0.211 nan 8.230 nan 0.000 0.421 103 N N 2.841 121.541 118.700 -0.001 0.000 2.454 103 N HA 0.078 4.818 4.740 -0.000 0.000 0.260 103 N C 0.623 176.133 175.510 -0.002 0.000 1.218 103 N CA -0.058 52.991 53.050 -0.001 0.000 0.904 103 N CB 0.731 39.217 38.487 -0.002 0.000 1.065 103 N HN 0.519 nan 8.380 nan 0.000 0.462 104 D N 2.172 122.571 120.400 -0.001 0.000 2.133 104 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 104 D C 1.236 177.534 176.300 -0.004 0.000 0.997 104 D CA 1.463 55.462 54.000 -0.002 0.000 0.840 104 D CB 0.177 40.976 40.800 -0.001 0.000 0.947 104 D HN 0.528 nan 8.370 nan 0.000 0.452 105 K N 0.555 120.953 120.400 -0.004 0.000 2.063 105 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 105 K C 2.173 178.769 176.600 -0.007 0.000 1.048 105 K CA 0.956 57.240 56.287 -0.005 0.000 0.928 105 K CB -0.075 32.422 32.500 -0.005 0.000 0.713 105 K HN 0.169 nan 8.250 nan 0.000 0.442 106 E N 0.354 120.551 120.200 -0.005 0.000 2.110 106 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 106 E C 2.157 178.754 176.600 -0.006 0.000 0.988 106 E CA 0.844 57.241 56.400 -0.005 0.000 0.804 106 E CB 0.133 29.831 29.700 -0.003 0.000 0.745 106 E HN 0.153 nan 8.360 nan 0.000 0.458 107 R N 0.375 120.872 120.500 -0.005 0.000 2.090 107 R HA -0.116 4.224 4.340 -0.000 0.000 0.228 107 R C 2.088 178.383 176.300 -0.009 0.000 1.110 107 R CA 1.241 57.338 56.100 -0.005 0.000 0.973 107 R CB 0.100 30.398 30.300 -0.003 0.000 0.869 107 R HN 0.206 nan 8.270 nan 0.000 0.440 108 Q N 0.204 119.999 119.800 -0.010 0.000 2.123 108 Q HA -0.139 4.201 4.340 -0.000 0.000 0.199 108 Q C 2.043 178.031 176.000 -0.020 0.000 0.966 108 Q CA 1.004 56.799 55.803 -0.014 0.000 0.845 108 Q CB -0.053 28.677 28.738 -0.012 0.000 0.907 108 Q HN 0.201 nan 8.270 nan 0.000 0.439 109 L N 0.670 121.882 121.223 -0.018 0.000 2.083 109 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 109 L C 2.088 178.944 176.870 -0.024 0.000 1.083 109 L CA 2.013 56.840 54.840 -0.021 0.000 0.752 109 L CB -0.749 41.301 42.059 -0.015 0.000 0.899 109 L HN 0.106 nan 8.230 nan 0.000 0.433 110 A N -1.167 121.642 122.820 -0.018 0.000 1.930 110 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 110 A C 2.229 179.799 177.584 -0.022 0.000 1.175 110 A CA 1.771 53.798 52.037 -0.016 0.000 0.627 110 A CB -0.980 18.014 19.000 -0.009 0.000 0.815 110 A HN 0.310 nan 8.150 nan 0.000 0.443 111 V N -0.034 119.865 119.914 -0.025 0.000 2.358 111 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 111 V C 2.611 178.671 176.094 -0.058 0.000 1.047 111 V CA 2.192 64.473 62.300 -0.030 0.000 1.035 111 V CB -0.822 30.987 31.823 -0.024 0.000 0.658 111 V HN 0.529 nan 8.190 nan 0.000 0.452 112 R N -0.089 120.370 120.500 -0.069 0.000 2.075 112 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 112 R C 2.678 178.909 176.300 -0.115 0.000 1.126 112 R CA 1.586 57.620 56.100 -0.110 0.000 0.963 112 R CB -0.608 29.640 30.300 -0.087 0.000 0.858 112 R HN 0.455 nan 8.270 nan 0.000 0.435 113 S N 0.382 116.041 115.700 -0.068 0.000 2.382 113 S HA -0.107 4.363 4.470 -0.000 0.000 0.228 113 S C 2.017 176.592 174.600 -0.041 0.000 1.027 113 S CA 1.161 59.332 58.200 -0.048 0.000 0.991 113 S CB -0.099 63.085 63.200 -0.026 0.000 0.823 113 S HN 0.438 nan 8.310 nan 0.000 0.469 114 A N 0.971 123.769 122.820 -0.037 0.000 1.930 114 A HA 0.084 4.404 4.320 -0.000 0.000 0.217 114 A C 2.056 179.628 177.584 -0.019 0.000 1.175 114 A CA 1.203 53.231 52.037 -0.015 0.000 0.627 114 A CB -0.700 18.296 19.000 -0.007 0.000 0.815 114 A HN 0.517 nan 8.150 nan 0.000 0.443 115 L N -0.348 120.825 121.223 -0.083 0.000 2.093 115 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 115 L C 2.770 179.525 176.870 -0.191 0.000 1.085 115 L CA 1.850 56.595 54.840 -0.158 0.000 0.755 115 L CB -0.881 40.956 42.059 -0.370 0.000 0.904 115 L HN 0.374 nan 8.230 nan 0.000 0.435 116 A N -0.928 121.788 122.820 -0.174 0.000 1.930 116 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 116 A C 2.402 180.034 177.584 0.080 0.000 1.175 116 A CA 1.437 53.453 52.037 -0.035 0.000 0.627 116 A CB -0.927 18.048 19.000 -0.043 0.000 0.815 116 A HN 0.441 nan 8.150 nan 0.000 0.443 117 A N -0.708 122.140 122.820 0.048 0.000 2.076 117 A HA -0.072 4.248 4.320 -0.000 0.000 0.220 117 A C 2.140 179.777 177.584 0.089 0.000 1.160 117 A CA 2.104 54.178 52.037 0.063 0.000 0.653 117 A CB -1.107 17.921 19.000 0.046 0.000 0.801 117 A HN 0.453 nan 8.150 nan 0.000 0.455 118 T N 0.030 114.663 114.554 0.131 0.000 2.915 118 T HA 0.083 4.433 4.350 -0.000 0.000 0.269 118 T C 1.847 176.623 174.700 0.127 0.000 1.071 118 T CA 1.141 63.332 62.100 0.152 0.000 1.132 118 T CB -0.210 68.838 68.868 0.299 0.000 0.878 118 T HN 0.566 nan 8.240 nan 0.000 0.479 119 A N 0.982 123.906 122.820 0.173 0.000 2.259 119 A HA 0.103 4.423 4.320 -0.000 0.000 0.208 119 A C 0.823 178.439 177.584 0.053 0.000 1.201 119 A CA 0.070 52.157 52.037 0.083 0.000 0.824 119 A CB -0.019 19.058 19.000 0.127 0.000 0.838 119 A HN 0.282 nan 8.150 nan 0.000 0.485 120 D N 0.141 120.581 120.400 0.067 0.000 2.472 120 D HA 0.523 5.163 4.640 -0.000 0.000 0.234 120 D C 1.160 177.513 176.300 0.087 0.000 1.088 120 D CA 0.393 54.433 54.000 0.067 0.000 0.882 120 D CB 1.298 42.138 40.800 0.067 0.000 1.037 120 D HN 0.088 nan 8.370 nan 0.000 0.520 121 A N 3.933 126.815 122.820 0.103 0.000 1.997 121 A HA -0.227 4.093 4.320 -0.000 0.000 0.221 121 A C 1.678 179.390 177.584 0.214 0.000 1.172 121 A CA 1.439 53.593 52.037 0.194 0.000 0.645 121 A CB -0.022 19.093 19.000 0.192 0.000 0.813 121 A HN 0.519 nan 8.150 nan 0.000 0.454 122 D N -0.272 120.203 120.400 0.124 0.000 2.103 122 D HA -0.057 4.583 4.640 -0.000 0.000 0.199 122 D C 2.008 178.373 176.300 0.108 0.000 0.978 122 D CA 0.865 54.923 54.000 0.097 0.000 0.829 122 D CB -0.325 40.510 40.800 0.058 0.000 0.981 122 D HN 0.442 nan 8.370 nan 0.000 0.464 123 L N 0.604 121.886 121.223 0.099 0.000 2.046 123 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 123 L C 2.525 179.474 176.870 0.132 0.000 1.077 123 L CA 0.681 55.577 54.840 0.094 0.000 0.747 123 L CB -0.259 41.846 42.059 0.077 0.000 0.896 123 L HN -0.053 nan 8.230 nan 0.000 0.432 124 V N -0.104 119.906 119.914 0.160 0.000 2.392 124 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 124 V C 2.577 178.885 176.094 0.356 0.000 1.059 124 V CA 1.835 64.257 62.300 0.204 0.000 1.051 124 V CB -0.880 30.986 31.823 0.073 0.000 0.658 124 V HN 0.506 nan 8.190 nan 0.000 0.455 125 A N -0.705 122.328 122.820 0.355 0.000 2.067 125 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 125 A C 1.874 179.542 177.584 0.140 0.000 1.156 125 A CA 1.281 53.483 52.037 0.276 0.000 0.683 125 A CB -0.343 18.712 19.000 0.092 0.000 0.808 125 A HN 0.508 nan 8.150 nan 0.000 0.455 126 D N -0.488 119.982 120.400 0.117 0.000 2.194 126 D HA -0.058 4.582 4.640 -0.000 0.000 0.204 126 D C 1.976 178.310 176.300 0.055 0.000 0.964 126 D CA 0.637 54.677 54.000 0.067 0.000 0.846 126 D CB -0.265 40.569 40.800 0.056 0.000 0.962 126 D HN 0.401 nan 8.370 nan 0.000 0.490 127 R N -0.307 120.243 120.500 0.084 0.000 2.193 127 R HA -0.074 4.266 4.340 -0.000 0.000 0.229 127 R C 1.131 177.399 176.300 -0.053 0.000 1.110 127 R CA 1.297 57.420 56.100 0.039 0.000 0.988 127 R CB 0.133 30.499 30.300 0.109 0.000 0.871 127 R HN 0.308 nan 8.270 nan 0.000 0.458 128 G N -1.226 107.567 108.800 -0.012 0.000 2.336 128 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.194 128 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.194 128 G C -0.456 174.427 174.900 -0.028 0.000 0.999 128 G CA -0.074 44.991 45.100 -0.058 0.000 0.669 128 G HN 0.489 nan 8.290 nan 0.000 0.482 129 H N 1.959 121.102 119.070 0.121 0.000 3.001 129 H HA 0.430 4.986 4.556 -0.000 0.000 0.334 129 H C 0.066 175.561 175.328 0.278 0.000 1.034 129 H CA 0.620 56.770 56.048 0.170 0.000 1.420 129 H CB 0.651 30.498 29.762 0.141 0.000 1.405 129 H HN 0.153 nan 8.280 nan 0.000 0.593 130 E N 3.995 124.402 120.200 0.345 0.000 2.175 130 E HA 0.342 4.692 4.350 -0.000 0.000 0.278 130 E C -0.595 176.229 176.600 0.374 0.000 0.969 130 E CA -0.449 56.087 56.400 0.226 0.000 0.796 130 E CB 1.392 31.151 29.700 0.098 0.000 1.104 130 E HN 0.551 nan 8.360 nan 0.000 0.395 131 F N -1.382 118.580 119.950 0.020 0.000 2.900 131 F HA 0.452 4.979 4.527 -0.000 0.000 0.321 131 F C -1.645 174.155 175.800 0.000 0.000 1.160 131 F CA -1.292 56.710 58.000 0.003 0.000 0.890 131 F CB 1.231 40.222 39.000 -0.015 0.000 1.334 131 F HN 0.057 nan 8.300 nan 0.000 0.459 132 D N 1.215 121.681 120.400 0.110 0.000 2.421 132 D HA 0.612 5.252 4.640 -0.000 0.000 0.254 132 D C -1.087 175.288 176.300 0.125 0.000 1.238 132 D CA -0.341 53.661 54.000 0.004 0.000 0.919 132 D CB 1.563 42.365 40.800 0.005 0.000 1.152 132 D HN 0.859 nan 8.370 nan 0.000 0.552 133 R N 1.806 122.402 120.500 0.160 0.000 2.833 133 R HA 0.141 4.481 4.340 -0.000 0.000 0.259 133 R C -0.856 175.555 176.300 0.185 0.000 1.047 133 R CA -0.388 55.823 56.100 0.185 0.000 0.916 133 R CB 1.210 31.648 30.300 0.229 0.000 1.259 133 R HN 0.133 nan 8.270 nan 0.000 0.482 134 D N 1.196 121.666 120.400 0.116 0.000 2.414 134 D HA 0.022 4.662 4.640 -0.000 0.000 0.237 134 D C -0.360 175.994 176.300 0.091 0.000 0.975 134 D CA 0.909 54.966 54.000 0.095 0.000 0.917 134 D CB 0.184 41.018 40.800 0.057 0.000 1.061 134 D HN 0.425 nan 8.370 nan 0.000 0.480 135 E N 0.397 120.638 120.200 0.070 0.000 2.383 135 E HA 0.414 4.764 4.350 -0.000 0.000 0.264 135 E C -0.459 176.149 176.600 0.013 0.000 1.050 135 E CA -0.099 56.324 56.400 0.037 0.000 0.896 135 E CB 1.736 31.464 29.700 0.047 0.000 0.982 135 E HN -0.215 nan 8.360 nan 0.000 0.424 136 V N 3.231 123.126 119.914 -0.032 0.000 2.971 136 V HA 0.279 4.399 4.120 -0.000 0.000 0.281 136 V C -2.491 173.542 176.094 -0.101 0.000 1.470 136 V CA -1.625 60.627 62.300 -0.080 0.000 0.966 136 V CB 2.438 34.208 31.823 -0.089 0.000 1.156 136 V HN 0.641 nan 8.190 nan 0.000 0.441 137 P HA 0.177 nan 4.420 nan 0.000 0.271 137 P C -0.495 176.757 177.300 -0.081 0.000 1.233 137 P CA 0.089 63.147 63.100 -0.070 0.000 0.789 137 P CB 0.872 32.616 31.700 0.073 0.000 0.951 138 V N 2.269 122.133 119.914 -0.084 0.000 2.427 138 V HA 0.073 4.193 4.120 -0.000 0.000 0.268 138 V C 0.746 176.831 176.094 -0.016 0.000 1.046 138 V CA -0.227 62.020 62.300 -0.088 0.000 0.970 138 V CB 0.799 32.502 31.823 -0.201 0.000 1.001 138 V HN 0.244 nan 8.190 nan 0.000 0.476 139 V N 6.419 126.367 119.914 0.057 0.000 2.427 139 V HA 0.537 4.657 4.120 -0.000 0.000 0.286 139 V C 0.069 176.242 176.094 0.132 0.000 1.034 139 V CA -0.246 62.096 62.300 0.070 0.000 0.893 139 V CB 1.896 33.721 31.823 0.004 0.000 0.982 139 V HN 0.641 nan 8.190 nan 0.000 0.452 140 V N 3.180 123.135 119.914 0.068 0.000 3.001 140 V HA 0.551 4.671 4.120 -0.000 0.000 0.314 140 V C 0.182 176.328 176.094 0.088 0.000 1.099 140 V CA -0.708 61.641 62.300 0.082 0.000 0.989 140 V CB 2.619 34.428 31.823 -0.023 0.000 1.040 140 V HN 0.967 nan 8.190 nan 0.000 0.434 141 S N 0.262 116.026 115.700 0.106 0.000 2.600 141 S HA 0.123 4.593 4.470 -0.000 0.000 0.265 141 S C 0.481 175.160 174.600 0.132 0.000 1.325 141 S CA -0.367 57.891 58.200 0.096 0.000 1.002 141 S CB 0.474 63.724 63.200 0.084 0.000 0.921 141 S HN 0.710 nan 8.310 nan 0.000 0.554 142 D N 0.529 120.996 120.400 0.111 0.000 2.403 142 D HA -0.033 4.607 4.640 -0.000 0.000 0.227 142 D C 0.525 176.904 176.300 0.131 0.000 0.995 142 D CA 0.622 54.696 54.000 0.124 0.000 0.928 142 D CB -0.315 40.537 40.800 0.087 0.000 0.887 142 D HN 0.537 nan 8.370 nan 0.000 0.529 143 D N -0.497 119.983 120.400 0.133 0.000 2.317 143 D HA -0.097 4.543 4.640 -0.000 0.000 0.211 143 D C 1.623 178.005 176.300 0.137 0.000 0.966 143 D CA 0.020 54.086 54.000 0.110 0.000 0.876 143 D CB -0.255 40.599 40.800 0.091 0.000 0.927 143 D HN 0.251 nan 8.370 nan 0.000 0.519 144 F N 2.135 122.115 119.950 0.049 0.000 2.216 144 F HA -0.116 4.411 4.527 -0.000 0.000 0.300 144 F C 1.926 177.747 175.800 0.034 0.000 1.085 144 F CA 1.206 59.237 58.000 0.051 0.000 1.326 144 F CB 0.120 39.169 39.000 0.082 0.000 1.027 144 F HN -0.141 nan 8.300 nan 0.000 0.497 145 E N -0.342 119.899 120.200 0.068 0.000 2.333 145 E HA -0.187 4.163 4.350 -0.000 0.000 0.198 145 E C 0.876 177.410 176.600 -0.109 0.000 1.007 145 E CA 1.016 57.394 56.400 -0.037 0.000 0.845 145 E CB -0.223 29.513 29.700 0.059 0.000 0.766 145 E HN 0.524 nan 8.360 nan 0.000 0.507 146 D N 0.238 120.586 120.400 -0.086 0.000 2.340 146 D HA 0.095 4.735 4.640 -0.000 0.000 0.217 146 D C 0.483 176.713 176.300 -0.117 0.000 1.081 146 D CA 0.102 54.054 54.000 -0.079 0.000 0.842 146 D CB 0.366 41.148 40.800 -0.030 0.000 0.934 146 D HN 0.105 nan 8.370 nan 0.000 0.511 147 L N 0.063 121.161 121.223 -0.209 0.000 2.453 147 L HA 0.122 4.462 4.340 -0.000 0.000 0.261 147 L C 1.421 178.176 176.870 -0.191 0.000 1.179 147 L CA -0.285 54.429 54.840 -0.210 0.000 0.813 147 L CB 1.619 43.483 42.059 -0.326 0.000 1.110 147 L HN -0.218 nan 8.230 nan 0.000 0.466 148 V N -1.192 118.638 119.914 -0.142 0.000 3.141 148 V HA 0.117 4.237 4.120 -0.000 0.000 0.225 148 V C 0.197 176.228 176.094 -0.105 0.000 1.352 148 V CA 0.128 62.358 62.300 -0.116 0.000 1.316 148 V CB 0.519 32.294 31.823 -0.080 0.000 1.126 148 V HN 0.542 nan 8.190 nan 0.000 0.493 149 K N 1.432 121.780 120.400 -0.087 0.000 2.276 149 K HA 0.327 4.647 4.320 -0.000 0.000 0.283 149 K C 1.118 177.672 176.600 -0.076 0.000 1.044 149 K CA 0.069 56.315 56.287 -0.070 0.000 0.944 149 K CB 1.296 33.767 32.500 -0.048 0.000 1.012 149 K HN 0.221 nan 8.250 nan 0.000 0.472 150 T N 2.225 116.737 114.554 -0.070 0.000 2.665 150 T HA -0.184 4.165 4.350 -0.000 0.000 0.268 150 T C 1.620 176.299 174.700 -0.035 0.000 1.035 150 T CA 1.432 63.493 62.100 -0.065 0.000 1.151 150 T CB 0.072 68.909 68.868 -0.051 0.000 0.862 150 T HN 0.494 nan 8.240 nan 0.000 0.438 151 Q N 0.795 120.579 119.800 -0.026 0.000 2.181 151 Q HA -0.143 4.197 4.340 -0.000 0.000 0.205 151 Q C 2.246 178.239 176.000 -0.012 0.000 0.980 151 Q CA 1.135 56.928 55.803 -0.015 0.000 0.862 151 Q CB -0.275 28.452 28.738 -0.018 0.000 0.905 151 Q HN 0.679 nan 8.270 nan 0.000 0.429 152 E N 0.121 120.311 120.200 -0.017 0.000 2.150 152 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 152 E C 2.076 178.692 176.600 0.026 0.000 0.985 152 E CA 0.869 57.266 56.400 -0.005 0.000 0.814 152 E CB 0.150 29.838 29.700 -0.020 0.000 0.752 152 E HN 0.120 nan 8.360 nan 0.000 0.466 153 V N 0.749 120.680 119.914 0.027 0.000 2.548 153 V HA -0.191 3.929 4.120 -0.000 0.000 0.249 153 V C 2.291 178.462 176.094 0.130 0.000 1.055 153 V CA 1.003 63.369 62.300 0.111 0.000 1.065 153 V CB -0.177 31.683 31.823 0.061 0.000 0.681 153 V HN 0.119 nan 8.190 nan 0.000 0.462 154 V N -0.059 119.897 119.914 0.071 0.000 2.295 154 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 154 V C 2.575 178.659 176.094 -0.017 0.000 1.049 154 V CA 2.366 64.695 62.300 0.047 0.000 1.024 154 V CB -0.877 30.935 31.823 -0.018 0.000 0.648 154 V HN 0.556 nan 8.190 nan 0.000 0.447 155 S N 0.217 115.907 115.700 -0.016 0.000 2.359 155 S HA -0.251 4.219 4.470 -0.000 0.000 0.223 155 S C 1.922 176.529 174.600 0.012 0.000 1.039 155 S CA 2.112 60.300 58.200 -0.020 0.000 1.042 155 S CB -0.565 62.634 63.200 -0.003 0.000 0.915 155 S HN 0.453 nan 8.310 nan 0.000 0.439 156 L N 1.738 122.995 121.223 0.057 0.000 2.042 156 L HA -0.011 4.329 4.340 -0.000 0.000 0.210 156 L C 1.949 178.853 176.870 0.057 0.000 1.076 156 L CA 1.596 56.481 54.840 0.074 0.000 0.749 156 L CB -0.631 41.513 42.059 0.142 0.000 0.893 156 L HN 0.302 nan 8.230 nan 0.000 0.432 157 L N -0.945 120.336 121.223 0.097 0.000 2.141 157 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 157 L C 2.438 179.361 176.870 0.087 0.000 1.094 157 L CA 1.204 56.111 54.840 0.111 0.000 0.763 157 L CB -0.525 41.670 42.059 0.227 0.000 0.908 157 L HN 0.373 nan 8.230 nan 0.000 0.437 158 E N 0.259 120.481 120.200 0.036 0.000 2.107 158 E HA -0.132 4.217 4.350 -0.000 0.000 0.191 158 E C 2.294 178.898 176.600 0.008 0.000 0.982 158 E CA 0.960 57.367 56.400 0.011 0.000 0.809 158 E CB -0.121 29.525 29.700 -0.089 0.000 0.756 158 E HN 0.457 nan 8.360 nan 0.000 0.459 159 A N 0.894 123.712 122.820 -0.003 0.000 2.070 159 A HA -0.087 4.233 4.320 -0.000 0.000 0.220 159 A C 1.950 179.511 177.584 -0.039 0.000 1.159 159 A CA 0.888 52.920 52.037 -0.008 0.000 0.656 159 A CB -0.255 18.748 19.000 0.004 0.000 0.800 159 A HN 0.143 nan 8.150 nan 0.000 0.453 160 L N -0.939 120.248 121.223 -0.060 0.000 2.640 160 L HA 0.088 4.428 4.340 -0.000 0.000 0.230 160 L C -0.205 176.626 176.870 -0.066 0.000 1.123 160 L CA 0.089 54.847 54.840 -0.137 0.000 0.900 160 L CB -0.074 41.866 42.059 -0.198 0.000 1.146 160 L HN 0.343 nan 8.230 nan 0.000 0.484 161 D N -1.115 119.286 120.400 0.002 0.000 3.012 161 D HA -0.173 4.467 4.640 -0.000 0.000 0.222 161 D C 1.109 177.464 176.300 0.093 0.000 1.167 161 D CA 0.769 54.798 54.000 0.049 0.000 0.854 161 D CB -1.311 39.513 40.800 0.040 0.000 1.107 161 D HN 0.192 nan 8.370 nan 0.000 0.421 162 V N -0.630 119.330 119.914 0.077 0.000 3.085 162 V HA -0.091 4.029 4.120 -0.000 0.000 0.245 162 V C 2.116 178.275 176.094 0.109 0.000 1.114 162 V CA 1.272 63.616 62.300 0.073 0.000 1.108 162 V CB -0.131 31.669 31.823 -0.039 0.000 0.798 162 V HN 0.302 nan 8.190 nan 0.000 0.471 163 H N 1.914 121.012 119.070 0.047 0.000 2.478 163 H HA -0.269 4.287 4.556 -0.000 0.000 0.294 163 H C 2.059 177.429 175.328 0.069 0.000 1.125 163 H CA 1.894 57.980 56.048 0.062 0.000 1.225 163 H CB -0.064 29.730 29.762 0.053 0.000 1.360 163 H HN 0.396 nan 8.280 nan 0.000 0.519 164 A N -0.166 122.681 122.820 0.045 0.000 2.076 164 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 164 A C 2.155 179.728 177.584 -0.019 0.000 1.160 164 A CA 1.850 53.892 52.037 0.008 0.000 0.653 164 A CB -0.484 18.556 19.000 0.068 0.000 0.801 164 A HN 0.627 nan 8.150 nan 0.000 0.455 165 D N -0.209 120.198 120.400 0.011 0.000 2.149 165 D HA -0.052 4.587 4.640 -0.000 0.000 0.201 165 D C 1.636 177.928 176.300 -0.013 0.000 0.972 165 D CA 0.926 54.959 54.000 0.054 0.000 0.835 165 D CB -0.191 40.668 40.800 0.099 0.000 0.966 165 D HN 0.493 nan 8.370 nan 0.000 0.476 166 I N 0.397 120.896 120.570 -0.120 0.000 2.676 166 I HA -0.155 4.015 4.170 -0.000 0.000 0.259 166 I C 1.290 177.313 176.117 -0.157 0.000 1.194 166 I CA 0.721 61.934 61.300 -0.144 0.000 1.473 166 I CB -0.067 37.803 38.000 -0.217 0.000 1.096 166 I HN -0.038 nan 8.210 nan 0.000 0.443 167 D N 0.451 120.735 120.400 -0.193 0.000 2.234 167 D HA -0.112 4.528 4.640 -0.000 0.000 0.205 167 D C 2.147 178.425 176.300 -0.038 0.000 0.962 167 D CA 0.632 54.574 54.000 -0.097 0.000 0.855 167 D CB -0.095 40.665 40.800 -0.066 0.000 0.951 167 D HN 0.272 nan 8.370 nan 0.000 0.500 168 R N 0.895 121.379 120.500 -0.027 0.000 2.066 168 R HA -0.018 4.322 4.340 -0.000 0.000 0.232 168 R C 1.918 178.216 176.300 -0.004 0.000 1.131 168 R CA 1.316 57.412 56.100 -0.006 0.000 0.955 168 R CB -0.090 30.215 30.300 0.008 0.000 0.851 168 R HN 0.026 nan 8.270 nan 0.000 0.432 169 A N 0.260 123.078 122.820 -0.003 0.000 2.239 169 A HA -0.101 4.219 4.320 -0.000 0.000 0.209 169 A C 0.485 178.070 177.584 0.001 0.000 1.171 169 A CA 0.858 52.898 52.037 0.005 0.000 0.768 169 A CB -0.256 18.756 19.000 0.020 0.000 0.790 169 A HN 0.425 nan 8.150 nan 0.000 0.478 170 D N 0.499 120.895 120.400 -0.006 0.000 2.741 170 D HA 0.313 4.953 4.640 -0.000 0.000 0.233 170 D C -0.490 175.811 176.300 0.002 0.000 1.160 170 D CA 0.180 54.178 54.000 -0.004 0.000 1.003 170 D CB -0.325 40.473 40.800 -0.004 0.000 1.064 170 D HN 0.364 nan 8.370 nan 0.000 0.503 171 E N 1.056 121.259 120.200 0.006 0.000 2.656 171 E HA 0.063 4.413 4.350 -0.000 0.000 0.395 171 E C -0.942 175.675 176.600 0.029 0.000 1.028 171 E CA -0.430 55.980 56.400 0.016 0.000 0.728 171 E CB 0.609 30.318 29.700 0.015 0.000 1.577 171 E HN 0.313 nan 8.360 nan 0.000 0.384 172 T N 0.088 114.664 114.554 0.037 0.000 2.926 172 T HA 0.186 4.536 4.350 -0.000 0.000 0.307 172 T C 0.215 174.990 174.700 0.125 0.000 1.059 172 T CA -0.458 61.693 62.100 0.084 0.000 1.122 172 T CB 1.545 70.465 68.868 0.087 0.000 0.972 172 T HN 0.193 nan 8.240 nan 0.000 0.545 173 K N 2.452 122.927 120.400 0.126 0.000 2.235 173 K HA 0.396 4.716 4.320 -0.000 0.000 0.266 173 K C -0.771 175.876 176.600 0.077 0.000 0.980 173 K CA -0.777 55.561 56.287 0.084 0.000 0.849 173 K CB 0.746 33.273 32.500 0.044 0.000 1.098 173 K HN 0.656 nan 8.250 nan 0.000 0.445 174 I N 5.445 126.029 120.570 0.024 0.000 2.308 174 I HA 0.076 4.246 4.170 -0.000 0.000 0.293 174 I C 0.212 176.276 176.117 -0.089 0.000 1.078 174 I CA -0.336 60.898 61.300 -0.109 0.000 1.292 174 I CB 0.723 38.653 38.000 -0.117 0.000 1.423 174 I HN 0.514 nan 8.210 nan 0.000 0.493 175 K N 4.657 124.995 120.400 -0.104 0.000 2.380 175 K HA 0.319 4.639 4.320 -0.000 0.000 0.267 175 K C 0.159 176.718 176.600 -0.067 0.000 0.990 175 K CA -0.294 55.952 56.287 -0.069 0.000 0.946 175 K CB 0.591 33.054 32.500 -0.062 0.000 0.937 175 K HN 0.664 nan 8.250 nan 0.000 0.491 176 A N 1.704 124.498 122.820 -0.045 0.000 2.301 176 A HA 0.660 4.980 4.320 -0.000 0.000 0.298 176 A C 0.257 177.819 177.584 -0.037 0.000 1.185 176 A CA 0.325 52.339 52.037 -0.038 0.000 0.830 176 A CB 0.346 19.330 19.000 -0.026 0.000 1.112 176 A HN 0.780 nan 8.150 nan 0.000 0.508 177 G N 0.993 109.771 108.800 -0.038 0.000 2.484 177 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.685 177 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.685 177 G C -0.029 174.847 174.900 -0.040 0.000 1.294 177 G CA -0.376 44.703 45.100 -0.034 0.000 0.879 177 G HN 0.738 nan 8.290 nan 0.000 0.646 178 Q N -0.035 119.745 119.800 -0.034 0.000 2.594 178 Q HA 0.014 4.354 4.340 -0.000 0.000 0.219 178 Q C 2.368 178.344 176.000 -0.040 0.000 0.980 178 Q CA 0.945 56.727 55.803 -0.035 0.000 0.962 178 Q CB -0.143 28.579 28.738 -0.027 0.000 0.987 178 Q HN 0.923 nan 8.270 nan 0.000 0.553 179 G N 0.383 109.157 108.800 -0.044 0.000 2.432 179 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.219 179 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.219 179 G C 1.390 176.261 174.900 -0.049 0.000 1.135 179 G CA 0.904 45.977 45.100 -0.045 0.000 0.767 179 G HN 0.387 nan 8.290 nan 0.000 0.550 180 S N 1.100 116.762 115.700 -0.063 0.000 2.365 180 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 180 S C 2.732 177.303 174.600 -0.049 0.000 1.039 180 S CA 1.928 60.082 58.200 -0.076 0.000 1.033 180 S CB -0.570 62.575 63.200 -0.092 0.000 0.887 180 S HN 0.629 nan 8.310 nan 0.000 0.447 181 A N 1.161 123.957 122.820 -0.040 0.000 2.024 181 A HA -0.053 4.267 4.320 -0.000 0.000 0.220 181 A C 2.080 179.651 177.584 -0.023 0.000 1.164 181 A CA 1.385 53.405 52.037 -0.028 0.000 0.643 181 A CB -0.440 18.545 19.000 -0.025 0.000 0.806 181 A HN 0.694 nan 8.150 nan 0.000 0.451 182 R N -1.635 118.849 120.500 -0.027 0.000 2.427 182 R HA 0.313 4.653 4.340 -0.000 0.000 0.262 182 R C 0.977 177.267 176.300 -0.016 0.000 0.943 182 R CA 0.439 56.525 56.100 -0.023 0.000 1.081 182 R CB 0.111 30.391 30.300 -0.033 0.000 1.166 182 R HN 0.616 nan 8.270 nan 0.000 0.534 183 G N 1.862 110.655 108.800 -0.012 0.000 2.132 183 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.234 183 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.234 183 G C 0.260 175.165 174.900 0.008 0.000 0.989 183 G CA -0.343 44.758 45.100 0.003 0.000 0.676 183 G HN 0.335 nan 8.290 nan 0.000 0.522 184 R N -0.051 120.441 120.500 -0.013 0.000 3.135 184 R HA 0.334 4.674 4.340 -0.000 0.000 0.343 184 R C 1.558 177.829 176.300 -0.047 0.000 1.227 184 R CA -0.008 56.086 56.100 -0.011 0.000 1.227 184 R CB 0.485 30.775 30.300 -0.018 0.000 1.436 184 R HN 0.337 nan 8.270 nan 0.000 0.595 185 K N 0.345 120.693 120.400 -0.086 0.000 2.007 185 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 185 K C -0.077 176.328 176.600 -0.325 0.000 1.047 185 K CA 1.271 57.399 56.287 -0.265 0.000 0.937 185 K CB 0.173 32.413 32.500 -0.434 0.000 0.718 185 K HN 0.097 nan 8.250 nan 0.000 0.438 186 Y N 0.074 120.371 120.300 -0.005 0.000 2.392 186 Y HA 0.293 4.843 4.550 -0.000 0.000 0.323 186 Y C 0.068 175.966 175.900 -0.004 0.000 1.291 186 Y CA -0.642 57.456 58.100 -0.003 0.000 1.345 186 Y CB 1.087 39.546 38.460 -0.002 0.000 1.320 186 Y HN 0.115 nan 8.280 nan 0.000 0.518 187 R N 0.695 121.304 120.500 0.181 0.000 2.664 187 R HA 0.599 4.939 4.340 -0.000 0.000 0.260 187 R C -2.027 174.321 176.300 0.079 0.000 1.062 187 R CA -1.009 55.147 56.100 0.094 0.000 0.902 187 R CB 1.382 31.712 30.300 0.051 0.000 1.258 187 R HN 0.839 nan 8.270 nan 0.000 0.465 188 R N 1.410 121.941 120.500 0.050 0.000 2.739 188 R HA 0.668 5.008 4.340 -0.000 0.000 0.271 188 R C -2.738 173.575 176.300 0.022 0.000 1.010 188 R CA -2.116 54.005 56.100 0.035 0.000 0.897 188 R CB 1.555 31.872 30.300 0.029 0.000 1.236 188 R HN 0.501 nan 8.270 nan 0.000 0.466 189 P HA 0.123 nan 4.420 nan 0.000 0.268 189 P C -0.868 176.440 177.300 0.013 0.000 1.205 189 P CA -0.150 62.950 63.100 -0.001 0.000 0.771 189 P CB 0.944 32.636 31.700 -0.013 0.000 0.858 190 A N 2.494 125.322 122.820 0.012 0.000 2.409 190 A HA 0.478 4.798 4.320 -0.000 0.000 0.262 190 A C 0.949 178.597 177.584 0.107 0.000 1.113 190 A CA 0.226 52.295 52.037 0.054 0.000 0.790 190 A CB -0.107 18.928 19.000 0.059 0.000 1.046 190 A HN 0.611 nan 8.150 nan 0.000 0.496 191 S N 2.952 118.735 115.700 0.138 0.000 4.337 191 S HA 0.595 5.065 4.470 -0.000 0.000 0.207 191 S C 0.291 174.959 174.600 0.113 0.000 1.031 191 S CA -0.446 57.867 58.200 0.188 0.000 1.792 191 S CB -0.622 62.648 63.200 0.117 0.000 0.767 191 S HN 0.569 nan 8.310 nan 0.000 0.736 192 I N 2.171 122.752 120.570 0.019 0.000 2.634 192 I HA 0.321 4.491 4.170 -0.000 0.000 0.284 192 I C -0.571 175.474 176.117 -0.119 0.000 1.124 192 I CA -0.441 60.751 61.300 -0.180 0.000 1.417 192 I CB 0.621 38.423 38.000 -0.330 0.000 1.396 192 I HN 0.389 nan 8.210 nan 0.000 0.571 193 L N 7.266 128.315 121.223 -0.291 0.000 2.296 193 L HA 0.518 4.858 4.340 -0.000 0.000 0.286 193 L C -1.285 175.368 176.870 -0.362 0.000 1.023 193 L CA 0.101 54.840 54.840 -0.168 0.000 0.812 193 L CB 0.721 42.677 42.059 -0.170 0.000 1.223 193 L HN 0.228 nan 8.230 nan 0.000 0.421 194 F N 5.239 125.113 119.950 -0.126 0.000 2.361 194 F HA 0.507 5.034 4.527 -0.000 0.000 0.364 194 F C -0.067 175.650 175.800 -0.138 0.000 1.117 194 F CA -0.744 57.178 58.000 -0.129 0.000 1.071 194 F CB 1.578 40.595 39.000 0.028 0.000 1.188 194 F HN 0.109 nan 8.300 nan 0.000 0.464 195 V N 3.432 123.252 119.914 -0.157 0.000 2.328 195 V HA 0.439 4.559 4.120 -0.000 0.000 0.278 195 V C 0.266 176.348 176.094 -0.020 0.000 1.021 195 V CA -0.603 61.593 62.300 -0.174 0.000 0.838 195 V CB 0.901 32.416 31.823 -0.513 0.000 0.999 195 V HN 0.903 nan 8.190 nan 0.000 0.447 196 T N 1.156 115.758 114.554 0.079 0.000 2.855 196 T HA 0.445 4.795 4.350 -0.000 0.000 0.275 196 T C 0.895 175.656 174.700 0.102 0.000 1.022 196 T CA 0.221 62.401 62.100 0.134 0.000 0.977 196 T CB 1.779 70.751 68.868 0.174 0.000 1.559 196 T HN 0.409 nan 8.240 nan 0.000 0.600 197 S N -1.402 114.358 115.700 0.099 0.000 2.818 197 S HA 0.181 4.651 4.470 -0.000 0.000 0.251 197 S C 0.992 175.627 174.600 0.059 0.000 1.083 197 S CA 0.330 58.578 58.200 0.079 0.000 0.871 197 S CB -0.354 62.896 63.200 0.083 0.000 0.831 197 S HN 0.698 nan 8.310 nan 0.000 0.470 198 D N 1.029 121.462 120.400 0.055 0.000 2.214 198 D HA 0.242 4.882 4.640 -0.000 0.000 0.217 198 D C 0.211 176.529 176.300 0.029 0.000 0.973 198 D CA 0.789 54.811 54.000 0.037 0.000 0.880 198 D CB 0.423 41.241 40.800 0.031 0.000 1.031 198 D HN 0.378 nan 8.370 nan 0.000 0.468 199 E N -0.678 119.539 120.200 0.029 0.000 2.372 199 E HA 0.320 4.670 4.350 -0.000 0.000 0.279 199 E C -2.690 173.925 176.600 0.024 0.000 0.946 199 E CA -1.901 54.510 56.400 0.018 0.000 0.769 199 E CB 2.523 32.224 29.700 0.002 0.000 1.230 199 E HN -0.164 nan 8.360 nan 0.000 0.442 200 P HA -0.059 nan 4.420 nan 0.000 0.265 200 P C -0.427 176.871 177.300 -0.004 0.000 1.193 200 P CA 0.071 63.187 63.100 0.026 0.000 0.765 200 P CB 0.533 32.242 31.700 0.015 0.000 0.823 201 S N 2.392 118.094 115.700 0.004 0.000 2.519 201 S HA -0.004 4.466 4.470 -0.000 0.000 0.310 201 S C 1.156 175.677 174.600 -0.131 0.000 1.201 201 S CA 0.053 58.195 58.200 -0.097 0.000 1.179 201 S CB -0.800 62.333 63.200 -0.112 0.000 1.104 201 S HN 0.415 nan 8.310 nan 0.000 0.527 202 T N 5.099 119.579 114.554 -0.124 0.000 2.867 202 T HA -0.067 4.283 4.350 -0.000 0.000 0.268 202 T C 2.138 176.755 174.700 -0.138 0.000 1.057 202 T CA 1.204 63.240 62.100 -0.107 0.000 1.136 202 T CB -0.421 68.395 68.868 -0.088 0.000 0.874 202 T HN 0.764 nan 8.240 nan 0.000 0.466 203 A N 1.332 124.038 122.820 -0.190 0.000 1.930 203 A HA 0.274 4.594 4.320 -0.000 0.000 0.217 203 A C 2.549 180.001 177.584 -0.219 0.000 1.175 203 A CA 1.635 53.550 52.037 -0.204 0.000 0.627 203 A CB -0.830 18.010 19.000 -0.267 0.000 0.815 203 A HN 0.536 nan 8.150 nan 0.000 0.443 204 A N 0.285 122.925 122.820 -0.300 0.000 1.997 204 A HA 0.063 4.383 4.320 -0.000 0.000 0.212 204 A C 2.079 179.480 177.584 -0.304 0.000 1.178 204 A CA 0.926 52.715 52.037 -0.413 0.000 0.698 204 A CB -0.425 18.034 19.000 -0.902 0.000 0.842 204 A HN 0.652 nan 8.150 nan 0.000 0.458 205 R N 0.218 120.593 120.500 -0.208 0.000 2.153 205 R HA -0.234 4.106 4.340 -0.000 0.000 0.252 205 R C 1.271 177.530 176.300 -0.069 0.000 1.158 205 R CA 2.180 58.215 56.100 -0.110 0.000 0.975 205 R CB -0.759 29.499 30.300 -0.071 0.000 0.871 205 R HN 0.385 nan 8.270 nan 0.000 0.450 206 N N 0.141 118.798 118.700 -0.071 0.000 2.449 206 N HA 0.109 4.849 4.740 -0.000 0.000 0.191 206 N C -0.414 175.080 175.510 -0.027 0.000 1.161 206 N CA 0.022 53.047 53.050 -0.043 0.000 0.863 206 N CB 0.123 38.585 38.487 -0.041 0.000 0.980 206 N HN 0.199 nan 8.380 nan 0.000 0.458 207 L N 1.027 122.233 121.223 -0.029 0.000 2.410 207 L HA 0.244 4.584 4.340 -0.000 0.000 0.273 207 L C 0.574 177.462 176.870 0.030 0.000 1.152 207 L CA -0.858 53.989 54.840 0.011 0.000 0.855 207 L CB 0.596 42.673 42.059 0.030 0.000 1.129 207 L HN 0.074 nan 8.230 nan 0.000 0.463 208 A N 3.264 126.099 122.820 0.025 0.000 2.558 208 A HA 0.288 4.608 4.320 -0.000 0.000 0.262 208 A C 1.392 178.999 177.584 0.039 0.000 1.049 208 A CA 0.760 52.809 52.037 0.020 0.000 0.804 208 A CB -0.772 18.232 19.000 0.007 0.000 0.957 208 A HN 1.192 nan 8.150 nan 0.000 0.520 209 G N 1.212 110.036 108.800 0.040 0.000 2.184 209 G HA2 0.090 4.050 3.960 -0.000 0.000 0.264 209 G HA3 0.090 4.050 3.960 -0.000 0.000 0.264 209 G C 0.632 175.585 174.900 0.088 0.000 0.975 209 G CA 0.666 45.800 45.100 0.057 0.000 0.642 209 G HN 2.274 nan 8.290 nan 0.000 0.536 210 A N -0.241 122.644 122.820 0.108 0.000 2.371 210 A HA 0.593 4.913 4.320 -0.000 0.000 0.257 210 A C -0.120 177.543 177.584 0.130 0.000 1.089 210 A CA 0.314 52.457 52.037 0.177 0.000 0.794 210 A CB 0.515 19.649 19.000 0.224 0.000 1.029 210 A HN 0.219 nan 8.150 nan 0.000 0.488 211 D N 0.146 120.646 120.400 0.167 0.000 2.646 211 D HA 0.495 5.135 4.640 -0.000 0.000 0.245 211 D C -0.638 175.754 176.300 0.153 0.000 1.099 211 D CA -0.029 54.036 54.000 0.109 0.000 0.849 211 D CB 1.993 42.834 40.800 0.068 0.000 1.448 211 D HN 0.489 nan 8.370 nan 0.000 0.489 212 V N -0.699 119.272 119.914 0.096 0.000 2.513 212 V HA 1.022 5.142 4.120 -0.000 0.000 0.299 212 V C -0.279 175.850 176.094 0.059 0.000 1.035 212 V CA -0.673 61.688 62.300 0.103 0.000 0.889 212 V CB 1.196 33.050 31.823 0.052 0.000 0.988 212 V HN 0.656 nan 8.190 nan 0.000 0.440 213 A N 2.714 125.565 122.820 0.052 0.000 2.593 213 A HA 0.909 5.229 4.320 -0.000 0.000 0.290 213 A C -0.351 177.246 177.584 0.020 0.000 1.126 213 A CA -0.643 51.405 52.037 0.018 0.000 0.695 213 A CB 1.942 20.935 19.000 -0.012 0.000 1.290 213 A HN 0.883 nan 8.150 nan 0.000 0.414 214 T N 0.302 114.867 114.554 0.018 0.000 2.885 214 T HA 0.540 4.890 4.350 -0.000 0.000 0.285 214 T C 1.312 176.031 174.700 0.031 0.000 1.019 214 T CA 0.372 62.490 62.100 0.030 0.000 1.010 214 T CB 1.573 70.460 68.868 0.032 0.000 1.022 214 T HN 1.306 nan 8.240 nan 0.000 0.466 215 A N 1.770 124.622 122.820 0.053 0.000 2.070 215 A HA -0.054 4.266 4.320 -0.000 0.000 0.220 215 A C 2.294 179.915 177.584 0.062 0.000 1.159 215 A CA 2.020 54.103 52.037 0.077 0.000 0.656 215 A CB -0.663 18.406 19.000 0.114 0.000 0.800 215 A HN 0.817 nan 8.150 nan 0.000 0.453 216 S N -0.095 115.633 115.700 0.046 0.000 2.470 216 S HA -0.054 4.416 4.470 -0.000 0.000 0.225 216 S C 1.250 175.866 174.600 0.027 0.000 1.006 216 S CA 0.876 59.097 58.200 0.036 0.000 0.934 216 S CB -0.201 63.017 63.200 0.031 0.000 0.778 216 S HN 0.826 nan 8.310 nan 0.000 0.517 217 E N 0.410 120.624 120.200 0.024 0.000 2.676 217 E HA 0.346 4.696 4.350 -0.000 0.000 0.222 217 E C 0.037 176.645 176.600 0.013 0.000 0.968 217 E CA -0.392 56.018 56.400 0.017 0.000 1.090 217 E CB 0.322 30.030 29.700 0.015 0.000 1.066 217 E HN 0.235 nan 8.360 nan 0.000 0.496 218 V N 3.042 122.964 119.914 0.014 0.000 2.617 218 V HA 0.036 4.156 4.120 -0.000 0.000 0.304 218 V C -0.444 175.652 176.094 0.005 0.000 1.040 218 V CA 0.283 62.586 62.300 0.003 0.000 1.149 218 V CB -0.051 31.767 31.823 -0.008 0.000 0.914 218 V HN 0.554 nan 8.190 nan 0.000 0.487 219 N N 3.607 122.308 118.700 0.001 0.000 2.906 219 N HA 0.439 5.179 4.740 -0.000 0.000 0.327 219 N C 0.680 176.190 175.510 -0.000 0.000 1.344 219 N CA -0.021 53.030 53.050 0.001 0.000 0.823 219 N CB 0.557 39.046 38.487 0.003 0.000 1.351 219 N HN 0.400 nan 8.380 nan 0.000 0.604 220 T N -0.563 113.991 114.554 0.000 0.000 2.746 220 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 220 T C 1.245 175.948 174.700 0.006 0.000 1.039 220 T CA 1.426 63.526 62.100 0.001 0.000 1.142 220 T CB -0.370 68.498 68.868 0.001 0.000 0.866 220 T HN 0.513 nan 8.240 nan 0.000 0.444 221 E N 1.055 121.259 120.200 0.007 0.000 2.051 221 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 221 E C 2.029 178.636 176.600 0.011 0.000 0.991 221 E CA 1.531 57.937 56.400 0.010 0.000 0.799 221 E CB -0.113 29.593 29.700 0.010 0.000 0.748 221 E HN 0.705 nan 8.360 nan 0.000 0.449 222 D N -0.046 120.357 120.400 0.006 0.000 2.269 222 D HA -0.142 4.498 4.640 -0.000 0.000 0.208 222 D C 1.729 178.025 176.300 -0.005 0.000 0.963 222 D CA 0.411 54.413 54.000 0.002 0.000 0.864 222 D CB -0.158 40.640 40.800 -0.004 0.000 0.936 222 D HN 0.084 nan 8.370 nan 0.000 0.505 223 L N 0.287 121.509 121.223 -0.003 0.000 2.068 223 L HA 0.291 4.630 4.340 -0.000 0.000 0.204 223 L C 1.244 178.125 176.870 0.019 0.000 1.076 223 L CA 0.999 55.840 54.840 0.002 0.000 0.753 223 L CB -0.544 41.520 42.059 0.008 0.000 0.910 223 L HN 0.172 nan 8.230 nan 0.000 0.439 224 A N 0.255 123.088 122.820 0.022 0.000 3.204 224 A HA 0.487 4.807 4.320 -0.000 0.000 0.327 224 A C -2.419 175.183 177.584 0.030 0.000 0.998 224 A CA -1.211 50.845 52.037 0.032 0.000 0.891 224 A CB -0.453 18.562 19.000 0.025 0.000 1.061 224 A HN -0.010 nan 8.150 nan 0.000 0.478 225 P HA 0.050 nan 4.420 nan 0.000 0.256 225 P C 1.010 178.324 177.300 0.022 0.000 1.173 225 P CA 2.116 65.234 63.100 0.031 0.000 0.768 225 P CB 0.318 32.043 31.700 0.042 0.000 0.758 226 G N 3.370 112.180 108.800 0.016 0.000 2.176 226 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.252 226 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.252 226 G C 0.857 175.764 174.900 0.011 0.000 1.024 226 G CA 0.368 45.475 45.100 0.012 0.000 0.755 226 G HN 0.991 nan 8.290 nan 0.000 0.507 227 G N -1.753 107.056 108.800 0.014 0.000 2.184 227 G HA2 0.145 4.105 3.960 -0.000 0.000 0.264 227 G HA3 0.145 4.105 3.960 -0.000 0.000 0.264 227 G C 0.728 175.638 174.900 0.016 0.000 0.975 227 G CA 1.301 46.409 45.100 0.013 0.000 0.642 227 G HN 2.357 nan 8.290 nan 0.000 0.536 228 A N 1.009 123.841 122.820 0.020 0.000 2.279 228 A HA 0.733 5.053 4.320 -0.000 0.000 0.306 228 A C -1.760 175.848 177.584 0.040 0.000 1.300 228 A CA -1.207 50.845 52.037 0.025 0.000 0.925 228 A CB 0.801 19.812 19.000 0.019 0.000 1.152 228 A HN 0.174 nan 8.150 nan 0.000 0.544 229 P HA 0.384 nan 4.420 nan 0.000 0.272 229 P C 0.749 178.091 177.300 0.069 0.000 1.223 229 P CA 1.153 64.281 63.100 0.047 0.000 0.784 229 P CB 0.798 32.519 31.700 0.036 0.000 0.923 230 G N 0.600 109.442 108.800 0.070 0.000 2.325 230 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.248 230 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.248 230 G C -0.033 174.922 174.900 0.092 0.000 1.108 230 G CA -0.576 44.572 45.100 0.080 0.000 0.881 230 G HN 0.682 nan 8.290 nan 0.000 0.494 231 R N -0.362 120.169 120.500 0.052 0.000 2.490 231 R HA 0.490 4.830 4.340 -0.000 0.000 0.280 231 R C 0.541 176.635 176.300 -0.343 0.000 1.077 231 R CA -0.889 55.194 56.100 -0.029 0.000 1.065 231 R CB 0.307 30.607 30.300 -0.000 0.000 1.003 231 R HN 0.337 nan 8.270 nan 0.000 0.470 232 L N 4.330 125.014 121.223 -0.899 0.000 2.456 232 L HA 0.168 4.508 4.340 -0.000 0.000 0.277 232 L C -0.869 175.684 176.870 -0.528 0.000 1.124 232 L CA 1.051 55.431 54.840 -0.765 0.000 0.880 232 L CB 0.562 42.045 42.059 -0.959 0.000 1.192 232 L HN 0.676 nan 8.230 nan 0.000 0.463 233 T N 3.642 117.970 114.554 -0.377 0.000 2.942 233 T HA 0.642 4.992 4.350 -0.000 0.000 0.289 233 T C -0.902 173.590 174.700 -0.348 0.000 1.044 233 T CA -0.569 61.318 62.100 -0.354 0.000 1.023 233 T CB 2.121 70.872 68.868 -0.195 0.000 1.123 233 T HN 0.419 nan 8.240 nan 0.000 0.512 234 V N 2.460 122.098 119.914 -0.461 0.000 2.509 234 V HA 0.604 4.724 4.120 -0.000 0.000 0.289 234 V C -1.699 174.216 176.094 -0.298 0.000 1.026 234 V CA -0.733 61.345 62.300 -0.370 0.000 0.872 234 V CB 0.041 31.495 31.823 -0.615 0.000 1.017 234 V HN 0.736 nan 8.190 nan 0.000 0.436 235 F N 3.350 123.193 119.950 -0.179 0.000 2.375 235 F HA 0.714 5.241 4.527 0.000 0.000 0.317 235 F C 0.970 176.721 175.800 -0.082 0.000 1.124 235 F CA -0.187 57.760 58.000 -0.088 0.000 1.050 235 F CB 1.661 40.636 39.000 -0.041 0.000 1.314 235 F HN 0.446 nan 8.300 nan 0.000 0.511 236 T N -0.136 114.540 114.554 0.203 0.000 2.885 236 T HA 0.215 4.565 4.350 -0.000 0.000 0.285 236 T C 0.835 175.621 174.700 0.143 0.000 1.019 236 T CA -0.431 61.754 62.100 0.141 0.000 1.010 236 T CB 1.387 70.356 68.868 0.168 0.000 1.022 236 T HN 0.677 nan 8.240 nan 0.000 0.466 237 E N 2.483 122.743 120.200 0.100 0.000 2.132 237 E HA -0.190 4.160 4.350 -0.000 0.000 0.218 237 E C 1.912 178.556 176.600 0.073 0.000 1.058 237 E CA 2.741 59.181 56.400 0.067 0.000 0.882 237 E CB -0.520 29.213 29.700 0.054 0.000 0.774 237 E HN 0.562 nan 8.360 nan 0.000 0.467 238 S N -0.392 115.360 115.700 0.087 0.000 2.402 238 S HA -0.023 4.447 4.470 -0.000 0.000 0.229 238 S C 1.935 176.603 174.600 0.114 0.000 1.021 238 S CA 0.812 59.063 58.200 0.085 0.000 0.974 238 S CB -0.363 62.884 63.200 0.078 0.000 0.800 238 S HN 0.543 nan 8.310 nan 0.000 0.484 239 A N 1.893 124.808 122.820 0.158 0.000 1.898 239 A HA 0.026 4.346 4.320 -0.000 0.000 0.216 239 A C 2.036 179.797 177.584 0.295 0.000 1.181 239 A CA 0.939 53.111 52.037 0.226 0.000 0.620 239 A CB -0.744 18.408 19.000 0.254 0.000 0.819 239 A HN 0.427 nan 8.150 nan 0.000 0.442 240 L N -0.539 120.834 121.223 0.249 0.000 2.127 240 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 240 L C 2.558 179.460 176.870 0.054 0.000 1.089 240 L CA 2.281 57.153 54.840 0.053 0.000 0.757 240 L CB -1.120 40.887 42.059 -0.087 0.000 0.899 240 L HN 0.439 nan 8.230 nan 0.000 0.434 241 A N -0.427 122.435 122.820 0.069 0.000 1.835 241 A HA -0.211 4.109 4.320 -0.000 0.000 0.213 241 A C 2.199 179.826 177.584 0.072 0.000 1.210 241 A CA 1.108 53.178 52.037 0.055 0.000 0.605 241 A CB -0.665 18.360 19.000 0.041 0.000 0.860 241 A HN 0.487 nan 8.150 nan 0.000 0.447 242 E N -0.192 120.057 120.200 0.082 0.000 2.160 242 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 242 E C 1.446 178.096 176.600 0.084 0.000 0.991 242 E CA 1.319 57.764 56.400 0.075 0.000 0.810 242 E CB -0.145 29.601 29.700 0.077 0.000 0.742 242 E HN 0.238 nan 8.360 nan 0.000 0.466 243 V N 0.416 120.405 119.914 0.126 0.000 3.488 243 V HA -0.087 4.033 4.120 -0.000 0.000 0.273 243 V C 1.641 177.777 176.094 0.070 0.000 1.209 243 V CA 1.154 63.534 62.300 0.132 0.000 1.179 243 V CB -0.313 31.674 31.823 0.272 0.000 0.842 243 V HN 0.445 nan 8.190 nan 0.000 0.515 244 A N -0.583 122.275 122.820 0.063 0.000 1.997 244 A HA 0.025 4.345 4.320 -0.000 0.000 0.212 244 A C 1.868 179.458 177.584 0.010 0.000 1.178 244 A CA 0.619 52.676 52.037 0.034 0.000 0.698 244 A CB -0.116 18.917 19.000 0.055 0.000 0.842 244 A HN 0.596 nan 8.150 nan 0.000 0.458 245 E N 0.241 120.452 120.200 0.018 0.000 2.502 245 E HA 0.017 4.367 4.350 -0.000 0.000 0.194 245 E C 0.406 177.008 176.600 0.004 0.000 1.062 245 E CA -0.272 56.135 56.400 0.011 0.000 0.867 245 E CB 0.157 29.867 29.700 0.016 0.000 0.888 245 E HN 0.353 nan 8.360 nan 0.000 0.510 246 R N 0.000 120.500 120.500 -0.000 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.097 56.100 -0.006 0.000 0.921 246 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535