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 1tc1_1_A DATA FIRST_RESID 5 DATA SEQUENCE YEFAEKILFT EEEIRTRIKE VAKRIADDYK GKGLRPYVNP LVLISVLKGS DATA SEQUENCE FMFTADLCRA LCDFNVPVRM EFICVSSYXX XXXXXXXVRM LLDTRHSIEG DATA SEQUENCE HHVLIVEDIV DTALTLNYLY HMYFTRRPAS LKTVVLLDKR EGRRVPFSAD DATA SEQUENCE YVVANIPNAF VIGYGLDYDD TYRELRDIVV LRPE 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.502 175.900 -0.663 0.000 1.272 5 Y CA 0.000 57.727 58.100 -0.622 0.000 1.940 5 Y CB 0.000 38.004 38.460 -0.760 0.000 1.050 6 E N 2.084 122.033 120.200 -0.418 0.000 2.274 6 E HA -0.065 4.253 4.350 -0.052 0.000 0.194 6 E C 1.011 177.516 176.600 -0.158 0.000 0.996 6 E CA 1.643 57.920 56.400 -0.205 0.000 0.840 6 E CB -0.525 29.147 29.700 -0.047 0.000 0.772 6 E HN 0.611 nan 8.360 nan 0.000 0.491 7 F N -1.621 118.355 119.950 0.043 0.000 2.765 7 F HA 0.727 5.222 4.527 -0.053 0.000 0.302 7 F C 1.023 176.770 175.800 -0.089 0.000 1.111 7 F CA -0.562 57.433 58.000 -0.008 0.000 1.359 7 F CB -0.049 38.948 39.000 -0.004 0.000 1.097 7 F HN 0.278 nan 8.300 nan 0.000 0.577 8 A N 0.271 122.892 122.820 -0.332 0.000 2.539 8 A HA 0.916 5.204 4.320 -0.052 0.000 0.272 8 A C 0.062 177.553 177.584 -0.154 0.000 1.286 8 A CA -0.019 51.915 52.037 -0.172 0.000 0.792 8 A CB 0.033 18.904 19.000 -0.215 0.000 1.355 8 A HN 0.294 nan 8.150 nan 0.000 0.472 9 E N 0.009 120.142 120.200 -0.112 0.000 3.032 9 E HA 0.577 4.896 4.350 -0.052 0.000 0.229 9 E C 0.219 176.771 176.600 -0.079 0.000 0.857 9 E CA 0.080 56.429 56.400 -0.085 0.000 1.257 9 E CB -0.294 29.366 29.700 -0.067 0.000 1.676 9 E HN 0.950 nan 8.360 nan 0.000 0.480 10 K N -0.093 120.266 120.400 -0.068 0.000 2.397 10 K HA 0.299 4.587 4.320 -0.052 0.000 0.265 10 K C -0.111 176.444 176.600 -0.076 0.000 0.982 10 K CA -0.108 56.141 56.287 -0.062 0.000 0.931 10 K CB 0.232 32.688 32.500 -0.072 0.000 0.943 10 K HN 0.450 nan 8.250 nan 0.000 0.501 11 I N 3.149 123.689 120.570 -0.050 0.000 2.416 11 I HA -0.056 4.083 4.170 -0.052 0.000 0.288 11 I C 1.023 177.053 176.117 -0.145 0.000 1.051 11 I CA -0.440 60.825 61.300 -0.058 0.000 1.375 11 I CB 1.052 39.072 38.000 0.033 0.000 1.407 11 I HN 0.679 nan 8.210 nan 0.000 0.516 12 L N 8.109 129.194 121.223 -0.229 0.000 2.102 12 L HA 0.219 4.528 4.340 -0.052 0.000 0.202 12 L C -0.289 176.139 176.870 -0.737 0.000 1.076 12 L CA 1.818 56.358 54.840 -0.498 0.000 0.761 12 L CB 0.048 41.799 42.059 -0.515 0.000 0.921 12 L HN 0.327 nan 8.230 nan 0.000 0.444 13 F N -0.611 119.303 119.950 -0.059 0.000 2.573 13 F HA 0.400 4.894 4.527 -0.054 0.000 0.316 13 F C 0.355 176.121 175.800 -0.056 0.000 1.148 13 F CA -1.063 56.895 58.000 -0.069 0.000 0.940 13 F CB 0.916 39.847 39.000 -0.115 0.000 1.214 13 F HN -0.141 nan 8.300 nan 0.000 0.448 14 T N -1.951 112.694 114.554 0.151 0.000 2.828 14 T HA 0.175 4.494 4.350 -0.052 0.000 0.290 14 T C 1.175 175.914 174.700 0.066 0.000 1.019 14 T CA -0.329 61.832 62.100 0.101 0.000 1.031 14 T CB 1.305 70.221 68.868 0.081 0.000 1.001 14 T HN 0.833 nan 8.240 nan 0.000 0.531 15 E N 0.201 120.445 120.200 0.073 0.000 2.058 15 E HA -0.278 4.040 4.350 -0.052 0.000 0.194 15 E C 1.904 178.518 176.600 0.024 0.000 0.997 15 E CA 1.682 58.115 56.400 0.056 0.000 0.801 15 E CB -0.163 29.603 29.700 0.111 0.000 0.746 15 E HN 0.813 nan 8.360 nan 0.000 0.450 16 E N 0.825 121.048 120.200 0.038 0.000 2.077 16 E HA -0.239 4.079 4.350 -0.052 0.000 0.193 16 E C 1.860 178.465 176.600 0.008 0.000 0.989 16 E CA 1.733 58.149 56.400 0.027 0.000 0.800 16 E CB -0.239 29.481 29.700 0.033 0.000 0.746 16 E HN 0.284 nan 8.360 nan 0.000 0.452 17 E N 0.255 120.464 120.200 0.014 0.000 2.077 17 E HA -0.121 4.198 4.350 -0.052 0.000 0.193 17 E C 1.987 178.534 176.600 -0.088 0.000 0.989 17 E CA 1.586 57.986 56.400 0.000 0.000 0.800 17 E CB -0.399 29.349 29.700 0.080 0.000 0.746 17 E HN 0.472 nan 8.360 nan 0.000 0.452 18 I N 0.305 120.790 120.570 -0.142 0.000 2.179 18 I HA -0.256 3.883 4.170 -0.052 0.000 0.242 18 I C 2.796 178.815 176.117 -0.164 0.000 1.088 18 I CA 1.349 62.480 61.300 -0.282 0.000 1.357 18 I CB -0.397 37.298 38.000 -0.507 0.000 1.051 18 I HN 0.125 nan 8.210 nan 0.000 0.409 19 R N 0.700 121.156 120.500 -0.074 0.000 2.083 19 R HA -0.185 4.123 4.340 -0.052 0.000 0.237 19 R C 2.252 178.555 176.300 0.005 0.000 1.137 19 R CA 2.304 58.404 56.100 0.001 0.000 0.951 19 R CB -0.433 29.882 30.300 0.026 0.000 0.851 19 R HN 0.276 nan 8.270 nan 0.000 0.434 20 T N 0.714 115.263 114.554 -0.008 0.000 2.708 20 T HA -0.112 4.206 4.350 -0.052 0.000 0.266 20 T C 1.861 176.560 174.700 -0.002 0.000 1.037 20 T CA 1.564 63.666 62.100 0.003 0.000 1.146 20 T CB -0.172 68.696 68.868 0.000 0.000 0.865 20 T HN 0.392 nan 8.240 nan 0.000 0.435 21 R N 0.327 120.799 120.500 -0.047 0.000 2.096 21 R HA 0.078 4.386 4.340 -0.052 0.000 0.235 21 R C 2.457 178.752 176.300 -0.008 0.000 1.127 21 R CA 1.072 57.136 56.100 -0.060 0.000 0.968 21 R CB -0.465 29.738 30.300 -0.161 0.000 0.861 21 R HN 0.406 nan 8.270 nan 0.000 0.440 22 I N 0.739 121.319 120.570 0.015 0.000 2.286 22 I HA -0.248 3.890 4.170 -0.052 0.000 0.248 22 I C 2.352 178.529 176.117 0.101 0.000 1.115 22 I CA 1.053 62.415 61.300 0.102 0.000 1.392 22 I CB -0.149 37.947 38.000 0.160 0.000 1.065 22 I HN 0.016 nan 8.210 nan 0.000 0.418 23 K N 1.065 121.522 120.400 0.096 0.000 2.057 23 K HA -0.168 4.120 4.320 -0.052 0.000 0.207 23 K C 2.017 178.719 176.600 0.170 0.000 1.049 23 K CA 1.384 57.767 56.287 0.161 0.000 0.931 23 K CB -0.073 32.505 32.500 0.130 0.000 0.714 23 K HN 0.145 nan 8.250 nan 0.000 0.440 24 E N -0.036 120.214 120.200 0.083 0.000 2.072 24 E HA -0.122 4.197 4.350 -0.052 0.000 0.191 24 E C 2.085 178.683 176.600 -0.004 0.000 0.985 24 E CA 1.092 57.512 56.400 0.033 0.000 0.801 24 E CB -0.364 29.348 29.700 0.020 0.000 0.750 24 E HN 0.103 nan 8.360 nan 0.000 0.452 25 V N 1.652 121.579 119.914 0.022 0.000 2.343 25 V HA -0.245 3.844 4.120 -0.052 0.000 0.247 25 V C 2.427 178.463 176.094 -0.095 0.000 1.051 25 V CA 1.783 64.086 62.300 0.005 0.000 1.036 25 V CB -0.812 31.052 31.823 0.067 0.000 0.654 25 V HN 0.248 nan 8.190 nan 0.000 0.451 26 A N -0.538 122.259 122.820 -0.038 0.000 1.933 26 A HA -0.257 4.032 4.320 -0.052 0.000 0.218 26 A C 2.319 179.738 177.584 -0.276 0.000 1.175 26 A CA 2.095 54.102 52.037 -0.050 0.000 0.628 26 A CB -0.451 18.657 19.000 0.180 0.000 0.814 26 A HN 0.522 nan 8.150 nan 0.000 0.444 27 K N -0.610 119.503 120.400 -0.479 0.000 2.057 27 K HA -0.153 4.136 4.320 -0.052 0.000 0.207 27 K C 2.495 178.799 176.600 -0.493 0.000 1.049 27 K CA 1.428 57.111 56.287 -1.008 0.000 0.931 27 K CB -0.117 32.005 32.500 -0.629 0.000 0.714 27 K HN 0.324 nan 8.250 nan 0.000 0.440 28 R N 0.607 120.962 120.500 -0.243 0.000 2.075 28 R HA 0.009 4.317 4.340 -0.052 0.000 0.232 28 R C 2.174 178.444 176.300 -0.050 0.000 1.126 28 R CA 1.452 57.504 56.100 -0.080 0.000 0.963 28 R CB -0.892 29.444 30.300 0.059 0.000 0.858 28 R HN 0.382 nan 8.270 nan 0.000 0.435 29 I N 0.526 120.975 120.570 -0.201 0.000 2.179 29 I HA -0.165 3.973 4.170 -0.052 0.000 0.242 29 I C 2.852 178.968 176.117 -0.001 0.000 1.088 29 I CA 1.592 62.781 61.300 -0.184 0.000 1.357 29 I CB -0.600 37.138 38.000 -0.437 0.000 1.051 29 I HN 0.444 nan 8.210 nan 0.000 0.409 30 A N 0.533 123.271 122.820 -0.138 0.000 1.908 30 A HA -0.255 4.034 4.320 -0.052 0.000 0.218 30 A C 1.963 179.526 177.584 -0.035 0.000 1.181 30 A CA 2.177 54.159 52.037 -0.091 0.000 0.627 30 A CB -0.611 18.277 19.000 -0.186 0.000 0.818 30 A HN 0.356 nan 8.150 nan 0.000 0.445 31 D N 0.191 120.541 120.400 -0.083 0.000 2.097 31 D HA -0.115 4.494 4.640 -0.052 0.000 0.195 31 D C 1.335 177.638 176.300 0.004 0.000 0.989 31 D CA 1.418 55.392 54.000 -0.044 0.000 0.827 31 D CB -0.457 40.302 40.800 -0.068 0.000 0.966 31 D HN 0.379 nan 8.370 nan 0.000 0.456 32 D N -0.460 119.971 120.400 0.051 0.000 2.178 32 D HA -0.138 4.470 4.640 -0.052 0.000 0.201 32 D C 1.349 177.584 176.300 -0.108 0.000 0.980 32 D CA 0.812 54.814 54.000 0.002 0.000 0.842 32 D CB -0.229 40.620 40.800 0.081 0.000 0.948 32 D HN 0.369 nan 8.370 nan 0.000 0.472 33 Y N 0.880 121.145 120.300 -0.058 0.000 2.457 33 Y HA 0.089 4.607 4.550 -0.053 0.000 0.263 33 Y C 1.941 177.780 175.900 -0.101 0.000 1.164 33 Y CA -0.263 57.773 58.100 -0.107 0.000 1.274 33 Y CB 0.037 38.420 38.460 -0.128 0.000 1.097 33 Y HN -0.031 nan 8.280 nan 0.000 0.523 34 K N -0.457 119.973 120.400 0.050 0.000 2.160 34 K HA -0.119 4.169 4.320 -0.052 0.000 0.206 34 K C 1.661 178.261 176.600 -0.001 0.000 1.047 34 K CA 1.749 58.047 56.287 0.018 0.000 0.930 34 K CB -0.581 31.922 32.500 0.004 0.000 0.720 34 K HN 0.307 nan 8.250 nan 0.000 0.450 35 G N 0.778 109.564 108.800 -0.023 0.000 3.434 35 G HA2 0.049 3.978 3.960 -0.052 0.000 0.258 35 G HA3 0.049 3.978 3.960 -0.052 0.000 0.258 35 G C 0.752 175.630 174.900 -0.036 0.000 1.128 35 G CA -0.465 44.620 45.100 -0.026 0.000 0.792 35 G HN 0.060 nan 8.290 nan 0.000 0.539 36 K N 0.579 120.944 120.400 -0.057 0.000 2.444 36 K HA 0.139 4.428 4.320 -0.052 0.000 0.193 36 K C 1.524 178.118 176.600 -0.011 0.000 1.024 36 K CA 0.388 56.617 56.287 -0.096 0.000 1.077 36 K CB 0.391 32.694 32.500 -0.327 0.000 0.833 36 K HN 0.340 nan 8.250 nan 0.000 0.517 37 G N 2.293 111.097 108.800 0.006 0.000 2.246 37 G HA2 -0.258 3.671 3.960 -0.052 0.000 0.273 37 G HA3 -0.258 3.671 3.960 -0.052 0.000 0.273 37 G C -0.022 174.902 174.900 0.041 0.000 1.055 37 G CA -0.066 45.051 45.100 0.028 0.000 0.851 37 G HN 0.227 nan 8.290 nan 0.000 0.500 38 L N -0.407 120.832 121.223 0.028 0.000 2.453 38 L HA 0.488 4.797 4.340 -0.052 0.000 0.272 38 L C 1.180 178.057 176.870 0.012 0.000 1.182 38 L CA 0.227 55.087 54.840 0.032 0.000 0.858 38 L CB 0.496 42.553 42.059 -0.003 0.000 1.120 38 L HN 0.295 nan 8.230 nan 0.000 0.474 39 R N 3.429 123.934 120.500 0.008 0.000 2.643 39 R HA 0.393 4.702 4.340 -0.052 0.000 0.269 39 R C -2.662 173.595 176.300 -0.072 0.000 1.037 39 R CA -1.742 54.348 56.100 -0.017 0.000 0.894 39 R CB 2.524 32.839 30.300 0.025 0.000 1.238 39 R HN 0.335 nan 8.270 nan 0.000 0.459 40 P HA -0.027 nan 4.420 nan 0.000 0.270 40 P C -0.484 176.583 177.300 -0.388 0.000 1.223 40 P CA 0.335 63.162 63.100 -0.453 0.000 0.785 40 P CB 0.480 31.706 31.700 -0.790 0.000 0.923 41 Y N -1.646 118.647 120.300 -0.012 0.000 2.740 41 Y HA -0.360 4.159 4.550 -0.052 0.000 0.482 41 Y C 1.902 177.813 175.900 0.019 0.000 1.156 41 Y CA 2.014 60.108 58.100 -0.010 0.000 2.839 41 Y CB -2.688 35.772 38.460 -0.000 0.000 0.979 41 Y HN 0.231 nan 8.280 nan 0.000 0.561 42 V N -2.825 117.203 119.914 0.191 0.000 2.992 42 V HA 0.314 4.402 4.120 -0.052 0.000 0.250 42 V C 0.897 177.062 176.094 0.118 0.000 1.090 42 V CA 1.973 64.359 62.300 0.144 0.000 1.101 42 V CB 0.426 32.312 31.823 0.104 0.000 0.743 42 V HN 0.558 nan 8.190 nan 0.000 0.468 43 N N 1.008 119.768 118.700 0.100 0.000 2.636 43 N HA 0.347 5.055 4.740 -0.052 0.000 0.287 43 N C -2.937 172.641 175.510 0.114 0.000 1.817 43 N CA -1.310 51.812 53.050 0.120 0.000 0.842 43 N CB 1.272 39.806 38.487 0.079 0.000 1.353 43 N HN 0.380 nan 8.380 nan 0.000 0.500 44 P HA 0.159 nan 4.420 nan 0.000 0.276 44 P C -0.434 176.868 177.300 0.003 0.000 1.252 44 P CA -0.695 62.394 63.100 -0.018 0.000 0.802 44 P CB 1.352 32.992 31.700 -0.100 0.000 1.035 45 L N 2.364 123.539 121.223 -0.079 0.000 2.369 45 L HA 0.140 4.449 4.340 -0.052 0.000 0.279 45 L C -0.518 176.267 176.870 -0.143 0.000 1.108 45 L CA -0.188 54.576 54.840 -0.127 0.000 0.852 45 L CB 0.009 41.893 42.059 -0.292 0.000 1.169 45 L HN 0.031 nan 8.230 nan 0.000 0.452 46 V N 7.291 127.134 119.914 -0.117 0.000 2.389 46 V HA 0.196 4.285 4.120 -0.052 0.000 0.264 46 V C 0.406 176.385 176.094 -0.192 0.000 1.049 46 V CA -0.423 61.773 62.300 -0.173 0.000 0.932 46 V CB 0.556 32.266 31.823 -0.188 0.000 1.011 46 V HN 0.548 nan 8.190 nan 0.000 0.475 47 L N 6.641 127.728 121.223 -0.228 0.000 2.268 47 L HA 0.485 4.793 4.340 -0.052 0.000 0.289 47 L C -0.117 176.579 176.870 -0.291 0.000 1.064 47 L CA -0.160 54.534 54.840 -0.243 0.000 0.824 47 L CB 0.827 42.728 42.059 -0.264 0.000 1.202 47 L HN 0.514 nan 8.230 nan 0.000 0.433 48 I N 2.712 123.135 120.570 -0.246 0.000 2.269 48 I HA 0.071 4.209 4.170 -0.052 0.000 0.293 48 I C 0.638 176.655 176.117 -0.166 0.000 1.106 48 I CA 0.174 61.324 61.300 -0.250 0.000 1.248 48 I CB 1.167 38.983 38.000 -0.306 0.000 1.444 48 I HN 0.520 nan 8.210 nan 0.000 0.497 49 S N 5.984 121.541 115.700 -0.239 0.000 2.465 49 S HA 0.331 4.769 4.470 -0.052 0.000 0.279 49 S C -0.160 174.478 174.600 0.062 0.000 1.201 49 S CA -0.605 57.533 58.200 -0.103 0.000 1.053 49 S CB 0.600 63.667 63.200 -0.221 0.000 0.953 49 S HN 0.326 nan 8.310 nan 0.000 0.488 50 V N 7.866 127.854 119.914 0.123 0.000 2.389 50 V HA 0.252 4.341 4.120 -0.052 0.000 0.264 50 V C 0.449 176.656 176.094 0.189 0.000 1.049 50 V CA -0.411 61.984 62.300 0.158 0.000 0.932 50 V CB 0.141 32.055 31.823 0.151 0.000 1.011 50 V HN 0.774 nan 8.190 nan 0.000 0.475 51 L N 4.823 126.164 121.223 0.196 0.000 2.453 51 L HA 0.321 4.629 4.340 -0.052 0.000 0.261 51 L C 1.403 178.355 176.870 0.136 0.000 1.179 51 L CA -0.152 54.799 54.840 0.186 0.000 0.813 51 L CB 0.585 42.736 42.059 0.154 0.000 1.110 51 L HN 0.598 nan 8.230 nan 0.000 0.466 52 K N 1.405 121.878 120.400 0.123 0.000 2.202 52 K HA 0.030 4.319 4.320 -0.052 0.000 0.201 52 K C 1.953 178.724 176.600 0.286 0.000 1.051 52 K CA 0.795 57.164 56.287 0.136 0.000 0.977 52 K CB -0.103 32.428 32.500 0.052 0.000 0.792 52 K HN 0.919 nan 8.250 nan 0.000 0.469 53 G N 1.885 110.827 108.800 0.236 0.000 2.545 53 G HA2 -0.335 3.593 3.960 -0.052 0.000 0.222 53 G HA3 -0.335 3.593 3.960 -0.052 0.000 0.222 53 G C 1.493 176.540 174.900 0.245 0.000 1.126 53 G CA 1.701 46.947 45.100 0.243 0.000 0.754 53 G HN 0.432 nan 8.290 nan 0.000 0.583 54 S N 0.716 116.575 115.700 0.265 0.000 2.603 54 S HA 0.089 4.528 4.470 -0.052 0.000 0.220 54 S C 1.934 176.675 174.600 0.235 0.000 0.967 54 S CA 0.764 59.123 58.200 0.265 0.000 0.920 54 S CB -0.506 62.855 63.200 0.268 0.000 0.773 54 S HN 0.620 nan 8.310 nan 0.000 0.529 55 F N 1.507 121.536 119.950 0.131 0.000 2.120 55 F HA -0.030 4.465 4.527 -0.053 0.000 0.300 55 F C 2.134 177.963 175.800 0.049 0.000 1.095 55 F CA 1.427 59.495 58.000 0.114 0.000 1.249 55 F CB -0.613 38.417 39.000 0.050 0.000 0.995 55 F HN 0.275 nan 8.300 nan 0.000 0.480 56 M N -0.812 118.176 119.600 -1.020 0.000 2.123 56 M HA -0.060 4.389 4.480 -0.052 0.000 0.263 56 M C 2.222 178.287 176.300 -0.392 0.000 1.069 56 M CA 1.555 56.295 55.300 -0.934 0.000 1.133 56 M CB -0.441 31.345 32.600 -1.357 0.000 1.356 56 M HN 0.302 nan 8.290 nan 0.000 0.415 57 F N 0.998 120.734 119.950 -0.357 0.000 2.095 57 F HA -0.203 4.291 4.527 -0.054 0.000 0.298 57 F C 2.085 177.893 175.800 0.013 0.000 1.104 57 F CA 2.109 60.123 58.000 0.024 0.000 1.232 57 F CB -1.156 37.913 39.000 0.115 0.000 0.987 57 F HN 0.115 nan 8.300 nan 0.000 0.475 58 T N 0.964 115.462 114.554 -0.093 0.000 2.684 58 T HA -0.176 4.142 4.350 -0.052 0.000 0.267 58 T C 2.256 176.899 174.700 -0.094 0.000 1.036 58 T CA 1.742 63.734 62.100 -0.181 0.000 1.148 58 T CB -0.950 67.912 68.868 -0.010 0.000 0.863 58 T HN 0.367 nan 8.240 nan 0.000 0.436 59 A N 1.899 124.711 122.820 -0.013 0.000 1.908 59 A HA -0.178 4.111 4.320 -0.052 0.000 0.218 59 A C 2.100 179.678 177.584 -0.010 0.000 1.181 59 A CA 1.952 53.993 52.037 0.007 0.000 0.627 59 A CB -0.603 18.404 19.000 0.011 0.000 0.818 59 A HN 0.381 nan 8.150 nan 0.000 0.445 60 D N -0.778 119.627 120.400 0.008 0.000 2.162 60 D HA -0.050 4.559 4.640 -0.052 0.000 0.203 60 D C 1.843 178.150 176.300 0.013 0.000 0.967 60 D CA 0.936 54.971 54.000 0.057 0.000 0.840 60 D CB -0.411 40.502 40.800 0.189 0.000 0.972 60 D HN 0.334 nan 8.370 nan 0.000 0.482 61 L N 1.368 122.546 121.223 -0.075 0.000 2.017 61 L HA -0.142 4.166 4.340 -0.052 0.000 0.208 61 L C 2.507 179.295 176.870 -0.136 0.000 1.073 61 L CA 1.643 56.382 54.840 -0.167 0.000 0.745 61 L CB -0.760 40.992 42.059 -0.511 0.000 0.894 61 L HN 0.283 nan 8.230 nan 0.000 0.432 62 C N -0.738 118.478 119.300 -0.140 0.000 2.422 62 C HA -0.100 4.329 4.460 -0.052 0.000 0.279 62 C C 2.650 177.596 174.990 -0.073 0.000 1.305 62 C CA 0.744 59.695 59.018 -0.112 0.000 1.757 62 C CB -1.417 26.263 27.740 -0.099 0.000 1.962 62 C HN 0.535 nan 8.230 nan 0.000 0.499 63 R N 1.225 121.693 120.500 -0.052 0.000 2.090 63 R HA 0.060 4.368 4.340 -0.052 0.000 0.228 63 R C 2.641 178.907 176.300 -0.058 0.000 1.110 63 R CA 1.438 57.511 56.100 -0.046 0.000 0.973 63 R CB -0.432 29.851 30.300 -0.028 0.000 0.869 63 R HN 0.661 nan 8.270 nan 0.000 0.440 64 A N 1.027 123.827 122.820 -0.033 0.000 1.930 64 A HA -0.081 4.207 4.320 -0.052 0.000 0.217 64 A C 2.103 179.710 177.584 0.038 0.000 1.175 64 A CA 0.950 52.981 52.037 -0.011 0.000 0.627 64 A CB -0.372 18.666 19.000 0.063 0.000 0.815 64 A HN 0.162 nan 8.150 nan 0.000 0.443 65 L N -1.110 120.130 121.223 0.028 0.000 2.093 65 L HA -0.213 4.095 4.340 -0.052 0.000 0.208 65 L C 2.766 179.644 176.870 0.013 0.000 1.085 65 L CA 1.228 56.098 54.840 0.051 0.000 0.755 65 L CB -0.586 41.438 42.059 -0.060 0.000 0.904 65 L HN 0.627 nan 8.230 nan 0.000 0.435 66 C N 0.424 119.693 119.300 -0.051 0.000 2.425 66 C HA -0.185 4.244 4.460 -0.052 0.000 0.277 66 C C 2.403 177.322 174.990 -0.117 0.000 1.280 66 C CA 1.058 60.032 59.018 -0.073 0.000 1.744 66 C CB -0.798 26.898 27.740 -0.074 0.000 1.989 66 C HN 0.531 nan 8.230 nan 0.000 0.491 67 D N -0.031 120.242 120.400 -0.211 0.000 2.221 67 D HA -0.092 4.516 4.640 -0.052 0.000 0.204 67 D C 1.199 177.186 176.300 -0.522 0.000 0.982 67 D CA 1.337 55.093 54.000 -0.407 0.000 0.857 67 D CB -0.370 40.062 40.800 -0.614 0.000 0.934 67 D HN 0.529 nan 8.370 nan 0.000 0.475 68 F N 0.413 120.337 119.950 -0.044 0.000 2.639 68 F HA 0.207 4.704 4.527 -0.051 0.000 0.300 68 F C 0.555 176.328 175.800 -0.044 0.000 1.109 68 F CA -0.459 57.517 58.000 -0.040 0.000 1.335 68 F CB -0.385 38.589 39.000 -0.044 0.000 1.014 68 F HN -0.198 nan 8.300 nan 0.000 0.537 69 N N 0.050 118.773 118.700 0.039 0.000 2.725 69 N HA -0.165 4.544 4.740 -0.052 0.000 0.249 69 N C -0.662 174.852 175.510 0.006 0.000 1.103 69 N CA 0.411 53.467 53.050 0.010 0.000 0.707 69 N CB -1.525 36.971 38.487 0.015 0.000 1.043 69 N HN 0.067 nan 8.380 nan 0.000 0.553 70 V N 2.200 122.117 119.914 0.004 0.000 2.385 70 V HA 0.259 4.348 4.120 -0.052 0.000 0.269 70 V C -1.472 174.576 176.094 -0.077 0.000 1.043 70 V CA -1.095 61.181 62.300 -0.040 0.000 0.906 70 V CB 1.372 33.158 31.823 -0.061 0.000 0.995 70 V HN 0.029 nan 8.190 nan 0.000 0.467 71 P HA 0.286 nan 4.420 nan 0.000 0.276 71 P C -0.666 176.556 177.300 -0.130 0.000 1.243 71 P CA 0.100 63.131 63.100 -0.115 0.000 0.768 71 P CB 1.543 33.168 31.700 -0.126 0.000 0.856 72 V N 1.409 121.241 119.914 -0.137 0.000 3.001 72 V HA 0.729 4.817 4.120 -0.052 0.000 0.314 72 V C -0.393 175.610 176.094 -0.151 0.000 1.099 72 V CA -1.319 60.891 62.300 -0.150 0.000 0.989 72 V CB 2.448 34.177 31.823 -0.157 0.000 1.040 72 V HN 0.564 nan 8.190 nan 0.000 0.434 73 R N 3.718 124.118 120.500 -0.166 0.000 2.439 73 R HA 0.661 4.970 4.340 -0.052 0.000 0.310 73 R C -0.986 175.196 176.300 -0.195 0.000 0.955 73 R CA -0.747 55.250 56.100 -0.172 0.000 0.853 73 R CB 1.652 31.827 30.300 -0.208 0.000 1.171 73 R HN 0.837 nan 8.270 nan 0.000 0.449 74 M N 3.166 122.661 119.600 -0.175 0.000 2.188 74 M HA 0.375 4.823 4.480 -0.052 0.000 0.357 74 M C -0.458 175.635 176.300 -0.344 0.000 1.204 74 M CA -0.136 54.989 55.300 -0.292 0.000 1.095 74 M CB 1.238 33.726 32.600 -0.186 0.000 1.604 74 M HN 0.528 nan 8.290 nan 0.000 0.464 75 E N 2.523 122.398 120.200 -0.542 0.000 2.288 75 E HA 0.652 4.970 4.350 -0.052 0.000 0.268 75 E C -1.606 174.593 176.600 -0.669 0.000 0.885 75 E CA -0.413 55.758 56.400 -0.382 0.000 0.767 75 E CB 2.655 32.221 29.700 -0.223 0.000 1.220 75 E HN 0.455 nan 8.360 nan 0.000 0.427 76 F N 2.034 121.989 119.950 0.009 0.000 2.529 76 F HA 0.498 4.994 4.527 -0.051 0.000 0.320 76 F C 0.398 176.228 175.800 0.050 0.000 1.118 76 F CA -0.903 57.115 58.000 0.030 0.000 0.915 76 F CB 1.262 40.277 39.000 0.026 0.000 1.161 76 F HN 0.296 nan 8.300 nan 0.000 0.445 77 I N -0.002 120.687 120.570 0.200 0.000 3.002 77 I HA 0.860 4.998 4.170 -0.052 0.000 0.310 77 I C -1.382 174.834 176.117 0.164 0.000 1.087 77 I CA -0.783 60.623 61.300 0.176 0.000 1.017 77 I CB 2.243 40.359 38.000 0.192 0.000 1.226 77 I HN 0.644 nan 8.210 nan 0.000 0.443 78 C N 4.542 123.923 119.300 0.135 0.000 2.608 78 C HA 0.859 5.288 4.460 -0.052 0.000 0.325 78 C C -0.401 174.643 174.990 0.089 0.000 1.147 78 C CA -0.114 58.966 59.018 0.104 0.000 1.359 78 C CB 0.806 28.594 27.740 0.078 0.000 1.912 78 C HN 0.852 nan 8.230 nan 0.000 0.466 79 V N 3.459 123.416 119.914 0.072 0.000 3.102 79 V HA 1.033 5.121 4.120 -0.052 0.000 0.312 79 V C -0.450 175.653 176.094 0.015 0.000 1.135 79 V CA -0.234 62.092 62.300 0.042 0.000 1.022 79 V CB 1.780 33.627 31.823 0.040 0.000 1.056 79 V HN 1.268 nan 8.190 nan 0.000 0.436 80 S N 0.641 116.332 115.700 -0.015 0.000 2.541 80 S HA 0.825 5.263 4.470 -0.052 0.000 0.271 80 S C -0.798 173.779 174.600 -0.037 0.000 1.133 80 S CA -0.519 57.674 58.200 -0.012 0.000 0.876 80 S CB 1.706 64.912 63.200 0.010 0.000 1.105 80 S HN 1.243 nan 8.310 nan 0.000 0.470 81 S N 1.479 117.164 115.700 -0.024 0.000 2.513 81 S HA 0.659 5.098 4.470 -0.052 0.000 0.299 81 S C -1.327 173.292 174.600 0.032 0.000 1.087 81 S CA -0.601 57.585 58.200 -0.024 0.000 1.012 81 S CB 1.060 64.228 63.200 -0.052 0.000 1.044 81 S HN 0.737 nan 8.310 nan 0.000 0.485 93 R N 3.894 124.256 120.500 -0.230 0.000 2.740 93 R HA 0.804 5.112 4.340 -0.052 0.000 0.282 93 R C -0.649 175.637 176.300 -0.023 0.000 0.969 93 R CA -0.843 55.206 56.100 -0.085 0.000 0.918 93 R CB 1.365 31.646 30.300 -0.032 0.000 1.175 93 R HN 0.579 nan 8.270 nan 0.000 0.464 94 M N 3.692 123.321 119.600 0.048 0.000 2.120 94 M HA 0.216 4.664 4.480 -0.052 0.000 0.354 94 M C 0.611 176.945 176.300 0.056 0.000 1.287 94 M CA 0.113 55.459 55.300 0.077 0.000 1.103 94 M CB 0.724 33.387 32.600 0.105 0.000 1.623 94 M HN 0.634 nan 8.290 nan 0.000 0.471 95 L N 2.621 123.878 121.223 0.056 0.000 2.253 95 L HA 0.190 4.498 4.340 -0.052 0.000 0.205 95 L C 0.224 177.128 176.870 0.057 0.000 1.078 95 L CA 0.503 55.371 54.840 0.047 0.000 0.805 95 L CB 0.186 42.269 42.059 0.040 0.000 0.963 95 L HN 0.490 nan 8.230 nan 0.000 0.459 96 L N -0.405 120.865 121.223 0.077 0.000 2.470 96 L HA 0.487 4.795 4.340 -0.052 0.000 0.268 96 L C -1.205 175.735 176.870 0.117 0.000 0.964 96 L CA -0.251 54.642 54.840 0.088 0.000 0.839 96 L CB 1.785 43.898 42.059 0.089 0.000 1.276 96 L HN -0.185 nan 8.230 nan 0.000 0.403 97 D N 0.891 121.361 120.400 0.115 0.000 2.592 97 D HA 0.479 5.087 4.640 -0.052 0.000 0.259 97 D C -0.555 175.826 176.300 0.135 0.000 1.144 97 D CA 0.031 54.122 54.000 0.151 0.000 1.080 97 D CB 1.983 42.865 40.800 0.136 0.000 1.225 97 D HN 0.653 nan 8.370 nan 0.000 0.619 98 T N -1.720 112.922 114.554 0.147 0.000 2.903 98 T HA 0.140 4.458 4.350 -0.052 0.000 0.314 98 T C 1.175 175.922 174.700 0.080 0.000 1.078 98 T CA -0.403 61.748 62.100 0.086 0.000 1.114 98 T CB 0.746 69.641 68.868 0.046 0.000 0.987 98 T HN 0.198 nan 8.240 nan 0.000 0.548 99 R N -0.162 120.383 120.500 0.074 0.000 2.246 99 R HA 0.177 4.486 4.340 -0.052 0.000 0.199 99 R C 0.742 177.103 176.300 0.100 0.000 0.984 99 R CA 0.766 56.914 56.100 0.080 0.000 1.015 99 R CB -1.145 29.204 30.300 0.082 0.000 0.930 99 R HN 0.968 nan 8.270 nan 0.000 0.475 100 H N -1.145 117.911 119.070 -0.024 0.000 2.747 100 H HA 0.516 5.040 4.556 -0.053 0.000 0.371 100 H C -0.425 174.873 175.328 -0.050 0.000 1.161 100 H CA -0.367 55.657 56.048 -0.040 0.000 1.167 100 H CB 2.008 31.723 29.762 -0.079 0.000 1.732 100 H HN 0.155 nan 8.280 nan 0.000 0.544 101 S N 2.570 118.086 115.700 -0.306 0.000 2.560 101 S HA 0.029 4.467 4.470 -0.052 0.000 0.284 101 S C 1.381 176.022 174.600 0.068 0.000 1.327 101 S CA 0.024 58.160 58.200 -0.107 0.000 1.055 101 S CB -0.112 62.988 63.200 -0.167 0.000 0.868 101 S HN 0.615 nan 8.310 nan 0.000 0.506 102 I N 0.965 121.578 120.570 0.071 0.000 3.956 102 I HA 0.403 4.541 4.170 -0.052 0.000 0.333 102 I C 0.656 176.886 176.117 0.189 0.000 1.302 102 I CA -0.352 61.003 61.300 0.092 0.000 1.122 102 I CB -0.160 37.834 38.000 -0.011 0.000 1.013 102 I HN 0.578 nan 8.210 nan 0.000 0.405 103 E N 2.562 122.845 120.200 0.139 0.000 2.480 103 E HA 0.138 4.456 4.350 -0.052 0.000 0.258 103 E C 1.296 177.910 176.600 0.023 0.000 0.984 103 E CA 1.086 57.519 56.400 0.054 0.000 0.930 103 E CB 0.245 29.955 29.700 0.017 0.000 0.936 103 E HN 0.613 nan 8.360 nan 0.000 0.466 104 G N 3.715 112.460 108.800 -0.092 0.000 2.184 104 G HA2 -0.286 3.643 3.960 -0.052 0.000 0.264 104 G HA3 -0.286 3.643 3.960 -0.052 0.000 0.264 104 G C -0.140 174.541 174.900 -0.366 0.000 0.975 104 G CA 0.664 45.633 45.100 -0.218 0.000 0.642 104 G HN 0.740 nan 8.290 nan 0.000 0.536 105 H N -0.311 118.662 119.070 -0.162 0.000 2.544 105 H HA 0.658 5.182 4.556 -0.053 0.000 0.342 105 H C 0.135 175.306 175.328 -0.262 0.000 1.185 105 H CA -0.641 55.304 56.048 -0.170 0.000 1.264 105 H CB 0.745 30.472 29.762 -0.058 0.000 1.607 105 H HN 0.291 nan 8.280 nan 0.000 0.550 106 H N 1.135 120.299 119.070 0.156 0.000 2.594 106 H HA 0.258 4.782 4.556 -0.054 0.000 0.304 106 H C -0.654 174.721 175.328 0.078 0.000 1.068 106 H CA -0.276 55.860 56.048 0.146 0.000 1.308 106 H CB 0.443 30.341 29.762 0.226 0.000 1.409 106 H HN 0.160 nan 8.280 nan 0.000 0.460 107 V N 4.957 124.954 119.914 0.139 0.000 2.581 107 V HA 0.222 4.310 4.120 -0.052 0.000 0.303 107 V C -0.241 175.891 176.094 0.063 0.000 1.041 107 V CA -0.836 61.475 62.300 0.019 0.000 0.907 107 V CB 2.358 34.133 31.823 -0.079 0.000 0.994 107 V HN 0.399 nan 8.190 nan 0.000 0.442 108 L N 5.376 126.595 121.223 -0.007 0.000 2.406 108 L HA 0.604 4.913 4.340 -0.052 0.000 0.270 108 L C -0.569 176.305 176.870 0.006 0.000 0.982 108 L CA 0.032 54.903 54.840 0.051 0.000 0.843 108 L CB 1.381 43.431 42.059 -0.015 0.000 1.225 108 L HN 0.535 nan 8.230 nan 0.000 0.412 109 I N 5.339 125.962 120.570 0.088 0.000 2.416 109 I HA 0.300 4.438 4.170 -0.052 0.000 0.288 109 I C -0.368 175.821 176.117 0.120 0.000 1.051 109 I CA -0.509 60.840 61.300 0.082 0.000 1.375 109 I CB 1.194 39.303 38.000 0.182 0.000 1.407 109 I HN 0.231 nan 8.210 nan 0.000 0.516 110 V N 6.701 126.656 119.914 0.068 0.000 2.370 110 V HA 0.411 4.499 4.120 -0.052 0.000 0.283 110 V C 0.023 176.230 176.094 0.189 0.000 1.023 110 V CA -0.574 61.791 62.300 0.108 0.000 0.857 110 V CB 1.350 33.140 31.823 -0.055 0.000 0.985 110 V HN 0.656 nan 8.190 nan 0.000 0.443 111 E N 2.515 122.886 120.200 0.285 0.000 2.343 111 E HA 0.269 4.588 4.350 -0.052 0.000 0.270 111 E C -0.249 176.508 176.600 0.262 0.000 0.895 111 E CA -0.477 56.066 56.400 0.239 0.000 0.767 111 E CB 2.585 32.384 29.700 0.165 0.000 1.248 111 E HN 0.822 nan 8.360 nan 0.000 0.440 112 D N 1.502 122.011 120.400 0.181 0.000 2.162 112 D HA -0.000 4.608 4.640 -0.052 0.000 0.203 112 D C 0.952 177.252 176.300 -0.001 0.000 0.967 112 D CA 0.697 54.747 54.000 0.082 0.000 0.840 112 D CB 1.025 41.883 40.800 0.096 0.000 0.972 112 D HN 0.331 nan 8.370 nan 0.000 0.482 113 I N -0.381 120.208 120.570 0.032 0.000 2.775 113 I HA 0.315 4.453 4.170 -0.052 0.000 0.295 113 I C -2.051 174.084 176.117 0.030 0.000 1.287 113 I CA -1.080 60.226 61.300 0.010 0.000 1.029 113 I CB 2.610 40.599 38.000 -0.018 0.000 1.282 113 I HN -0.180 nan 8.210 nan 0.000 0.426 114 V N 6.844 126.779 119.914 0.035 0.000 2.444 114 V HA 0.499 4.588 4.120 -0.052 0.000 0.294 114 V C -0.653 175.465 176.094 0.040 0.000 1.022 114 V CA 0.148 62.471 62.300 0.039 0.000 0.850 114 V CB 1.580 33.444 31.823 0.068 0.000 0.992 114 V HN 0.990 nan 8.190 nan 0.000 0.426 115 D N 3.023 123.442 120.400 0.031 0.000 3.137 115 D HA 0.065 4.674 4.640 -0.052 0.000 0.236 115 D C 1.650 177.974 176.300 0.040 0.000 1.557 115 D CA 0.954 54.975 54.000 0.035 0.000 1.305 115 D CB -0.004 40.813 40.800 0.029 0.000 1.065 115 D HN 0.531 nan 8.370 nan 0.000 0.290 116 T N -2.142 112.431 114.554 0.032 0.000 2.951 116 T HA 0.206 4.525 4.350 -0.052 0.000 0.268 116 T C 1.721 176.439 174.700 0.030 0.000 1.073 116 T CA 1.503 63.621 62.100 0.031 0.000 1.134 116 T CB -0.492 68.391 68.868 0.024 0.000 0.884 116 T HN 0.956 nan 8.240 nan 0.000 0.479 117 A N 0.269 123.093 122.820 0.008 0.000 2.979 117 A HA -0.166 4.123 4.320 -0.052 0.000 0.260 117 A C 1.465 179.009 177.584 -0.065 0.000 1.282 117 A CA 1.197 53.205 52.037 -0.049 0.000 0.971 117 A CB -2.661 16.359 19.000 0.032 0.000 1.124 117 A HN 0.586 nan 8.150 nan 0.000 0.826 118 L N -1.483 119.729 121.223 -0.019 0.000 2.046 118 L HA -0.154 4.154 4.340 -0.052 0.000 0.208 118 L C 2.722 179.598 176.870 0.008 0.000 1.077 118 L CA 2.171 57.008 54.840 -0.004 0.000 0.747 118 L CB -0.675 41.383 42.059 -0.002 0.000 0.896 118 L HN 0.581 nan 8.230 nan 0.000 0.432 119 T N -0.025 114.527 114.554 -0.002 0.000 2.732 119 T HA -0.143 4.175 4.350 -0.052 0.000 0.261 119 T C 1.813 176.552 174.700 0.065 0.000 1.040 119 T CA 1.057 63.179 62.100 0.037 0.000 1.145 119 T CB -0.243 68.641 68.868 0.027 0.000 0.866 119 T HN 0.085 nan 8.240 nan 0.000 0.427 120 L N 2.186 123.371 121.223 -0.063 0.000 2.079 120 L HA -0.061 4.247 4.340 -0.052 0.000 0.210 120 L C 2.047 178.758 176.870 -0.265 0.000 1.081 120 L CA 1.746 56.479 54.840 -0.178 0.000 0.752 120 L CB -0.899 40.933 42.059 -0.378 0.000 0.896 120 L HN 0.180 nan 8.230 nan 0.000 0.433 121 N N -1.682 116.829 118.700 -0.314 0.000 2.142 121 N HA -0.297 4.411 4.740 -0.052 0.000 0.186 121 N C 1.985 177.617 175.510 0.202 0.000 1.023 121 N CA 1.644 54.669 53.050 -0.041 0.000 0.852 121 N CB -0.448 38.068 38.487 0.049 0.000 0.998 121 N HN 0.548 nan 8.380 nan 0.000 0.424 122 Y N 0.771 121.076 120.300 0.009 0.000 2.128 122 Y HA -0.112 4.405 4.550 -0.055 0.000 0.284 122 Y C 1.827 177.776 175.900 0.082 0.000 1.154 122 Y CA 1.629 59.741 58.100 0.020 0.000 1.149 122 Y CB -0.312 38.138 38.460 -0.017 0.000 0.976 122 Y HN 0.092 nan 8.280 nan 0.000 0.505 123 L N -1.232 120.081 121.223 0.149 0.000 2.056 123 L HA -0.220 4.089 4.340 -0.052 0.000 0.207 123 L C 2.303 179.251 176.870 0.131 0.000 1.078 123 L CA 1.634 56.510 54.840 0.059 0.000 0.749 123 L CB -0.901 41.326 42.059 0.279 0.000 0.901 123 L HN 0.289 nan 8.230 nan 0.000 0.433 124 Y N 0.397 120.805 120.300 0.179 0.000 2.145 124 Y HA -0.305 4.228 4.550 -0.028 0.000 0.286 124 Y C 2.723 178.738 175.900 0.192 0.000 1.145 124 Y CA 1.879 60.150 58.100 0.284 0.000 1.148 124 Y CB -0.233 38.474 38.460 0.411 0.000 0.981 124 Y HN 0.168 nan 8.280 nan 0.000 0.507 125 H N -0.982 118.215 119.070 0.213 0.000 2.319 125 H HA -0.221 4.299 4.556 -0.060 0.000 0.299 125 H C 2.409 177.696 175.328 -0.067 0.000 1.092 125 H CA 2.116 58.202 56.048 0.063 0.000 1.302 125 H CB -0.470 29.277 29.762 -0.024 0.000 1.373 125 H HN 0.398 nan 8.280 nan 0.000 0.497 126 M N -0.527 118.963 119.600 -0.183 0.000 2.086 126 M HA -0.243 4.206 4.480 -0.052 0.000 0.261 126 M C 1.298 177.432 176.300 -0.276 0.000 1.067 126 M CA 1.774 56.858 55.300 -0.359 0.000 1.116 126 M CB -0.082 32.101 32.600 -0.695 0.000 1.348 126 M HN 0.249 nan 8.290 nan 0.000 0.407 127 Y N -0.895 119.376 120.300 -0.048 0.000 2.314 127 Y HA -0.156 4.361 4.550 -0.055 0.000 0.293 127 Y C 2.030 177.886 175.900 -0.074 0.000 1.129 127 Y CA 1.218 59.280 58.100 -0.064 0.000 1.201 127 Y CB -0.947 37.463 38.460 -0.084 0.000 0.999 127 Y HN 0.278 nan 8.280 nan 0.000 0.541 128 F N 1.114 120.988 119.950 -0.127 0.000 2.161 128 F HA -0.269 4.231 4.527 -0.045 0.000 0.300 128 F C 2.548 178.304 175.800 -0.073 0.000 1.089 128 F CA 2.039 59.943 58.000 -0.161 0.000 1.282 128 F CB -0.511 38.368 39.000 -0.202 0.000 1.010 128 F HN 0.114 nan 8.300 nan 0.000 0.485 129 T N -2.227 112.416 114.554 0.148 0.000 3.072 129 T HA -0.064 4.254 4.350 -0.052 0.000 0.266 129 T C 1.664 176.363 174.700 -0.000 0.000 1.127 129 T CA 0.525 62.672 62.100 0.079 0.000 1.107 129 T CB -0.542 68.372 68.868 0.077 0.000 0.910 129 T HN 0.323 nan 8.240 nan 0.000 0.513 130 R N 0.926 121.423 120.500 -0.005 0.000 2.363 130 R HA 0.321 4.629 4.340 -0.052 0.000 0.236 130 R C 0.097 176.374 176.300 -0.038 0.000 0.966 130 R CA -0.292 55.808 56.100 0.001 0.000 1.100 130 R CB -0.098 30.240 30.300 0.064 0.000 1.125 130 R HN 0.377 nan 8.270 nan 0.000 0.514 131 R N -0.273 120.164 120.500 -0.105 0.000 3.336 131 R HA -0.120 4.189 4.340 -0.052 0.000 0.260 131 R C -2.441 173.779 176.300 -0.135 0.000 1.032 131 R CA 0.105 56.120 56.100 -0.141 0.000 0.693 131 R CB -1.805 28.439 30.300 -0.093 0.000 1.134 131 R HN 0.296 nan 8.270 nan 0.000 0.433 132 P HA 0.046 nan 4.420 nan 0.000 0.274 132 P C 0.551 177.740 177.300 -0.184 0.000 1.246 132 P CA 0.347 63.373 63.100 -0.123 0.000 0.795 132 P CB 0.971 32.611 31.700 -0.100 0.000 1.006 133 A N 1.916 124.587 122.820 -0.247 0.000 1.933 133 A HA -0.007 4.282 4.320 -0.052 0.000 0.218 133 A C 1.062 178.537 177.584 -0.182 0.000 1.175 133 A CA 1.889 53.729 52.037 -0.328 0.000 0.628 133 A CB -0.845 17.718 19.000 -0.728 0.000 0.814 133 A HN 0.771 nan 8.150 nan 0.000 0.444 134 S N -2.653 112.994 115.700 -0.088 0.000 2.547 134 S HA 0.610 5.049 4.470 -0.052 0.000 0.270 134 S C -1.396 173.265 174.600 0.101 0.000 1.150 134 S CA -0.658 57.597 58.200 0.092 0.000 0.850 134 S CB 1.324 64.705 63.200 0.302 0.000 1.118 134 S HN 0.883 nan 8.310 nan 0.000 0.461 135 L N 1.339 122.633 121.223 0.118 0.000 2.482 135 L HA 0.704 5.012 4.340 -0.052 0.000 0.269 135 L C -1.028 176.017 176.870 0.293 0.000 0.967 135 L CA -0.059 54.846 54.840 0.108 0.000 0.851 135 L CB 1.403 43.393 42.059 -0.114 0.000 1.242 135 L HN 0.929 nan 8.230 nan 0.000 0.404 136 K N 1.874 122.480 120.400 0.343 0.000 2.409 136 K HA 0.872 5.160 4.320 -0.052 0.000 0.252 136 K C -1.003 175.854 176.600 0.429 0.000 1.036 136 K CA -0.833 55.708 56.287 0.424 0.000 0.871 136 K CB 2.409 35.168 32.500 0.432 0.000 1.374 136 K HN 0.615 nan 8.250 nan 0.000 0.459 137 T N -2.383 112.427 114.554 0.427 0.000 2.900 137 T HA 0.529 4.848 4.350 -0.052 0.000 0.295 137 T C -1.153 173.790 174.700 0.404 0.000 1.044 137 T CA -0.830 61.513 62.100 0.405 0.000 0.995 137 T CB 1.579 70.738 68.868 0.485 0.000 1.072 137 T HN 0.302 nan 8.240 nan 0.000 0.473 138 V N 3.114 123.246 119.914 0.363 0.000 2.577 138 V HA 0.803 4.892 4.120 -0.052 0.000 0.303 138 V C -0.712 175.624 176.094 0.405 0.000 1.042 138 V CA -0.591 61.949 62.300 0.400 0.000 0.872 138 V CB 1.379 33.390 31.823 0.314 0.000 0.998 138 V HN 1.227 nan 8.190 nan 0.000 0.423 139 V N 5.233 125.350 119.914 0.340 0.000 2.680 139 V HA 0.612 4.700 4.120 -0.052 0.000 0.309 139 V C 0.564 176.641 176.094 -0.028 0.000 1.052 139 V CA -0.398 62.031 62.300 0.216 0.000 0.908 139 V CB 1.563 33.468 31.823 0.137 0.000 1.001 139 V HN 0.923 nan 8.190 nan 0.000 0.431 140 L N 3.751 124.740 121.223 -0.389 0.000 2.023 140 L HA 0.341 4.649 4.340 -0.052 0.000 0.205 140 L C 0.474 177.138 176.870 -0.343 0.000 1.073 140 L CA 1.871 56.246 54.840 -0.775 0.000 0.745 140 L CB -0.113 41.380 42.059 -0.942 0.000 0.900 140 L HN 0.681 nan 8.230 nan 0.000 0.435 141 L N -0.194 120.919 121.223 -0.184 0.000 2.362 141 L HA 0.429 4.738 4.340 -0.052 0.000 0.271 141 L C -1.352 175.505 176.870 -0.021 0.000 1.002 141 L CA -0.786 54.003 54.840 -0.085 0.000 0.818 141 L CB 1.762 43.791 42.059 -0.049 0.000 1.298 141 L HN -0.069 nan 8.230 nan 0.000 0.420 142 D N 2.011 122.413 120.400 0.004 0.000 2.549 142 D HA 0.226 4.835 4.640 -0.052 0.000 0.251 142 D C -0.817 175.503 176.300 0.033 0.000 1.153 142 D CA -0.484 53.535 54.000 0.031 0.000 0.861 142 D CB 1.478 42.303 40.800 0.042 0.000 1.207 142 D HN 0.304 nan 8.370 nan 0.000 0.543 143 K N 3.563 123.983 120.400 0.033 0.000 2.229 143 K HA 0.161 4.450 4.320 -0.052 0.000 0.247 143 K C 1.468 178.091 176.600 0.039 0.000 1.117 143 K CA -0.360 55.947 56.287 0.032 0.000 1.036 143 K CB 0.823 33.339 32.500 0.026 0.000 1.654 143 K HN 0.393 nan 8.250 nan 0.000 0.405 144 R N 0.360 120.883 120.500 0.038 0.000 2.249 144 R HA -0.187 4.122 4.340 -0.052 0.000 0.230 144 R C 1.455 177.775 176.300 0.035 0.000 1.121 144 R CA 1.780 57.904 56.100 0.039 0.000 0.997 144 R CB -0.308 30.010 30.300 0.030 0.000 0.867 144 R HN 0.405 nan 8.270 nan 0.000 0.465 145 E N 1.184 121.402 120.200 0.030 0.000 2.385 145 E HA 0.097 4.416 4.350 -0.052 0.000 0.194 145 E C 1.823 178.441 176.600 0.030 0.000 1.013 145 E CA 0.487 56.903 56.400 0.027 0.000 0.866 145 E CB -0.184 29.529 29.700 0.022 0.000 0.832 145 E HN 0.628 nan 8.360 nan 0.000 0.500 146 G N 0.760 109.582 108.800 0.035 0.000 3.026 146 G HA2 0.022 3.951 3.960 -0.052 0.000 0.208 146 G HA3 0.022 3.951 3.960 -0.052 0.000 0.208 146 G C 0.795 175.719 174.900 0.039 0.000 1.169 146 G CA -0.415 44.707 45.100 0.037 0.000 0.788 146 G HN 0.150 nan 8.290 nan 0.000 0.533 147 R N 0.204 120.730 120.500 0.044 0.000 2.585 147 R HA 0.166 4.475 4.340 -0.052 0.000 0.275 147 R C 0.779 177.103 176.300 0.041 0.000 1.018 147 R CA -0.098 56.032 56.100 0.050 0.000 1.072 147 R CB 0.614 30.950 30.300 0.060 0.000 0.953 147 R HN 0.101 nan 8.270 nan 0.000 0.419 148 R N 0.552 121.077 120.500 0.041 0.000 2.373 148 R HA 0.198 4.506 4.340 -0.052 0.000 0.221 148 R C 0.424 176.745 176.300 0.035 0.000 0.893 148 R CA -0.029 56.090 56.100 0.031 0.000 1.049 148 R CB 0.670 30.985 30.300 0.024 0.000 1.119 148 R HN 0.485 nan 8.270 nan 0.000 0.535 149 V N 1.317 121.262 119.914 0.052 0.000 2.851 149 V HA 0.547 4.635 4.120 -0.052 0.000 0.307 149 V C -3.012 173.142 176.094 0.100 0.000 1.129 149 V CA -2.867 59.471 62.300 0.063 0.000 0.932 149 V CB 2.728 34.587 31.823 0.060 0.000 1.024 149 V HN 0.077 nan 8.190 nan 0.000 0.426 150 P HA 0.348 nan 4.420 nan 0.000 0.267 150 P C -1.538 175.846 177.300 0.141 0.000 1.205 150 P CA 0.466 63.610 63.100 0.074 0.000 0.765 150 P CB -0.028 31.685 31.700 0.020 0.000 0.828 151 F N 1.792 121.727 119.950 -0.026 0.000 2.623 151 F HA 0.377 4.889 4.527 -0.024 0.000 0.323 151 F C -0.933 174.840 175.800 -0.046 0.000 1.158 151 F CA -0.388 57.586 58.000 -0.045 0.000 1.030 151 F CB 1.585 40.574 39.000 -0.018 0.000 1.280 151 F HN 0.092 nan 8.300 nan 0.000 0.474 152 S N 4.798 120.125 115.700 -0.620 0.000 2.566 152 S HA 0.829 5.267 4.470 -0.052 0.000 0.324 152 S C -0.447 173.948 174.600 -0.343 0.000 1.081 152 S CA -0.264 57.739 58.200 -0.328 0.000 1.105 152 S CB 0.662 63.684 63.200 -0.296 0.000 0.981 152 S HN 0.948 nan 8.310 nan 0.000 0.464 153 A N 3.816 126.639 122.820 0.006 0.000 2.407 153 A HA 0.317 4.606 4.320 -0.052 0.000 0.248 153 A C 0.949 178.523 177.584 -0.017 0.000 1.082 153 A CA -0.312 51.803 52.037 0.130 0.000 0.785 153 A CB 0.161 19.294 19.000 0.221 0.000 1.020 153 A HN 0.924 nan 8.150 nan 0.000 0.489 154 D N -0.233 120.155 120.400 -0.020 0.000 2.149 154 D HA -0.016 4.592 4.640 -0.052 0.000 0.201 154 D C -0.564 175.431 176.300 -0.509 0.000 0.972 154 D CA 1.828 55.659 54.000 -0.282 0.000 0.835 154 D CB 0.048 40.676 40.800 -0.286 0.000 0.966 154 D HN 0.624 nan 8.370 nan 0.000 0.476 155 Y N -0.382 119.984 120.300 0.110 0.000 2.442 155 Y HA 0.427 4.953 4.550 -0.041 0.000 0.344 155 Y C -0.335 175.625 175.900 0.101 0.000 0.976 155 Y CA -0.941 57.218 58.100 0.097 0.000 1.040 155 Y CB 2.350 40.880 38.460 0.117 0.000 1.228 155 Y HN -0.404 nan 8.280 nan 0.000 0.451 156 V N 3.504 123.534 119.914 0.194 0.000 2.577 156 V HA 0.218 4.307 4.120 -0.052 0.000 0.303 156 V C 0.242 176.360 176.094 0.040 0.000 1.042 156 V CA -0.731 61.629 62.300 0.099 0.000 0.872 156 V CB 1.577 33.428 31.823 0.048 0.000 0.998 156 V HN 0.801 nan 8.190 nan 0.000 0.423 157 V N 2.855 122.744 119.914 -0.042 0.000 2.379 157 V HA 0.226 4.314 4.120 -0.052 0.000 0.245 157 V C 0.905 176.867 176.094 -0.221 0.000 1.044 157 V CA 1.883 64.101 62.300 -0.138 0.000 1.036 157 V CB 0.115 31.777 31.823 -0.269 0.000 0.664 157 V HN 0.986 nan 8.190 nan 0.000 0.453 158 A N -0.293 122.393 122.820 -0.223 0.000 2.517 158 A HA 0.560 4.849 4.320 -0.052 0.000 0.297 158 A C -0.975 176.578 177.584 -0.052 0.000 1.050 158 A CA -0.666 51.246 52.037 -0.210 0.000 0.694 158 A CB 1.047 19.720 19.000 -0.544 0.000 1.277 158 A HN 0.192 nan 8.150 nan 0.000 0.400 159 N N 1.497 120.208 118.700 0.018 0.000 2.455 159 N HA 0.638 5.347 4.740 -0.052 0.000 0.280 159 N C -0.507 175.060 175.510 0.096 0.000 1.055 159 N CA 0.039 53.117 53.050 0.046 0.000 0.961 159 N CB 1.633 40.142 38.487 0.037 0.000 1.121 159 N HN 0.776 nan 8.380 nan 0.000 0.476 160 I N -1.046 119.572 120.570 0.079 0.000 2.934 160 I HA 0.683 4.822 4.170 -0.052 0.000 0.306 160 I C -2.546 173.594 176.117 0.038 0.000 1.110 160 I CA -2.197 59.151 61.300 0.080 0.000 1.019 160 I CB 2.329 40.385 38.000 0.093 0.000 1.227 160 I HN 0.240 nan 8.210 nan 0.000 0.434 161 P HA 0.138 nan 4.420 nan 0.000 0.286 161 P C -0.853 176.456 177.300 0.015 0.000 1.293 161 P CA -0.406 62.702 63.100 0.012 0.000 0.770 161 P CB 0.355 32.054 31.700 -0.001 0.000 1.206 162 N N -0.516 118.196 118.700 0.019 0.000 3.254 162 N HA 0.282 4.990 4.740 -0.052 0.000 0.308 162 N C -0.056 175.477 175.510 0.039 0.000 1.281 162 N CA 0.081 53.149 53.050 0.030 0.000 1.212 162 N CB -0.319 38.188 38.487 0.033 0.000 1.478 162 N HN 0.387 nan 8.380 nan 0.000 0.548 163 A N 0.624 123.462 122.820 0.030 0.000 2.325 163 A HA 0.525 4.813 4.320 -0.052 0.000 0.333 163 A C -0.714 176.915 177.584 0.076 0.000 1.155 163 A CA -0.685 51.377 52.037 0.043 0.000 0.814 163 A CB 0.913 19.913 19.000 0.000 0.000 1.206 163 A HN 0.366 nan 8.150 nan 0.000 0.482 164 F N 3.160 123.091 119.950 -0.032 0.000 2.421 164 F HA 0.475 4.971 4.527 -0.052 0.000 0.358 164 F C 0.313 176.092 175.800 -0.035 0.000 1.115 164 F CA -0.026 57.959 58.000 -0.025 0.000 1.160 164 F CB 0.994 39.967 39.000 -0.045 0.000 1.123 164 F HN 0.532 nan 8.300 nan 0.000 0.508 165 V N 6.091 125.848 119.914 -0.262 0.000 2.881 165 V HA 0.785 4.873 4.120 -0.052 0.000 0.316 165 V C -0.433 175.553 176.094 -0.180 0.000 1.070 165 V CA -0.910 61.303 62.300 -0.146 0.000 0.976 165 V CB 1.683 33.442 31.823 -0.106 0.000 1.038 165 V HN 0.771 nan 8.190 nan 0.000 0.446 166 I N -0.600 119.949 120.570 -0.036 0.000 3.174 166 I HA 1.060 5.198 4.170 -0.052 0.000 0.313 166 I C 0.141 176.287 176.117 0.048 0.000 1.155 166 I CA -0.609 60.719 61.300 0.046 0.000 0.977 166 I CB 1.982 40.075 38.000 0.156 0.000 1.248 166 I HN 1.539 nan 8.210 nan 0.000 0.453 167 G N 1.143 110.010 108.800 0.112 0.000 2.662 167 G HA2 -0.032 3.896 3.960 -0.052 0.000 0.686 167 G HA3 -0.032 3.896 3.960 -0.052 0.000 0.686 167 G C -0.615 174.391 174.900 0.177 0.000 1.271 167 G CA -0.030 45.144 45.100 0.123 0.000 0.816 167 G HN 1.935 nan 8.290 nan 0.000 0.608 168 Y N -0.281 120.029 120.300 0.016 0.000 3.305 168 Y HA -0.073 4.445 4.550 -0.053 0.000 0.212 168 Y C 2.046 177.904 175.900 -0.070 0.000 1.248 168 Y CA 3.331 61.410 58.100 -0.035 0.000 1.359 168 Y CB -1.020 37.420 38.460 -0.033 0.000 1.407 168 Y HN 2.827 nan 8.280 nan 0.000 0.572 169 G N -0.946 107.797 108.800 -0.095 0.000 2.279 169 G HA2 -0.307 3.621 3.960 -0.052 0.000 0.223 169 G HA3 -0.307 3.621 3.960 -0.052 0.000 0.223 169 G C 0.125 175.097 174.900 0.121 0.000 1.015 169 G CA -0.142 44.946 45.100 -0.020 0.000 0.621 169 G HN 0.529 nan 8.290 nan 0.000 0.506 170 L N 2.875 124.157 121.223 0.098 0.000 2.397 170 L HA 0.541 4.850 4.340 -0.052 0.000 0.271 170 L C 0.389 177.332 176.870 0.122 0.000 1.148 170 L CA -0.026 54.858 54.840 0.073 0.000 0.825 170 L CB 0.757 42.819 42.059 0.004 0.000 1.117 170 L HN 0.498 nan 8.230 nan 0.000 0.456 171 D N 1.071 121.551 120.400 0.133 0.000 2.423 171 D HA 0.199 4.807 4.640 -0.052 0.000 0.235 171 D C -1.356 175.193 176.300 0.416 0.000 1.011 171 D CA -0.537 53.604 54.000 0.236 0.000 0.963 171 D CB 1.962 42.866 40.800 0.173 0.000 1.349 171 D HN 0.334 nan 8.370 nan 0.000 0.508 172 Y N 0.799 121.302 120.300 0.338 0.000 2.555 172 Y HA 0.294 4.812 4.550 -0.053 0.000 0.326 172 Y C -0.410 175.612 175.900 0.204 0.000 0.984 172 Y CA -1.267 57.072 58.100 0.398 0.000 1.298 172 Y CB -0.071 38.631 38.460 0.403 0.000 1.094 172 Y HN 0.553 nan 8.280 nan 0.000 0.500 173 D N 4.478 124.863 120.400 -0.025 0.000 2.697 173 D HA -0.261 4.347 4.640 -0.052 0.000 0.238 173 D C 0.363 176.603 176.300 -0.100 0.000 1.152 173 D CA 2.068 55.974 54.000 -0.156 0.000 0.666 173 D CB -1.120 39.447 40.800 -0.389 0.000 1.037 173 D HN 0.881 nan 8.370 nan 0.000 0.423 174 D N -1.230 119.167 120.400 -0.005 0.000 3.076 174 D HA -0.203 4.405 4.640 -0.052 0.000 0.218 174 D C -0.189 176.083 176.300 -0.046 0.000 1.156 174 D CA 1.940 55.933 54.000 -0.012 0.000 0.921 174 D CB -1.001 39.774 40.800 -0.042 0.000 1.113 174 D HN 0.697 nan 8.370 nan 0.000 0.418 175 T N -4.041 110.484 114.554 -0.049 0.000 2.932 175 T HA 0.549 4.867 4.350 -0.052 0.000 0.289 175 T C 0.646 175.314 174.700 -0.053 0.000 1.039 175 T CA -0.163 61.816 62.100 -0.201 0.000 1.024 175 T CB 1.373 69.980 68.868 -0.435 0.000 1.090 175 T HN 0.206 nan 8.240 nan 0.000 0.496 176 Y N -1.140 119.161 120.300 0.001 0.000 4.729 176 Y HA -0.223 4.295 4.550 -0.053 0.000 0.239 176 Y C 1.656 177.599 175.900 0.072 0.000 1.043 176 Y CA 0.375 58.479 58.100 0.007 0.000 2.045 176 Y CB -2.463 35.990 38.460 -0.012 0.000 1.599 176 Y HN 0.717 nan 8.280 nan 0.000 0.655 177 R N 1.071 121.678 120.500 0.178 0.000 2.189 177 R HA -0.106 4.202 4.340 -0.052 0.000 0.223 177 R C 1.936 178.351 176.300 0.192 0.000 1.092 177 R CA 1.306 57.529 56.100 0.204 0.000 0.989 177 R CB -0.134 30.325 30.300 0.266 0.000 0.876 177 R HN 0.620 nan 8.270 nan 0.000 0.457 178 E N 1.502 121.813 120.200 0.185 0.000 2.482 178 E HA -0.060 4.258 4.350 -0.052 0.000 0.196 178 E C 0.278 176.981 176.600 0.172 0.000 1.047 178 E CA 0.212 56.715 56.400 0.173 0.000 0.869 178 E CB -0.120 29.671 29.700 0.151 0.000 0.836 178 E HN 0.291 nan 8.360 nan 0.000 0.520 179 L N 1.418 122.764 121.223 0.205 0.000 2.485 179 L HA 0.138 4.447 4.340 -0.052 0.000 0.275 179 L C 1.847 178.847 176.870 0.217 0.000 1.207 179 L CA -0.190 54.792 54.840 0.237 0.000 0.855 179 L CB 0.387 42.544 42.059 0.164 0.000 1.114 179 L HN -0.088 nan 8.230 nan 0.000 0.485 180 R N 0.457 121.112 120.500 0.258 0.000 2.153 180 R HA 0.016 4.324 4.340 -0.052 0.000 0.218 180 R C -0.169 176.293 176.300 0.271 0.000 1.072 180 R CA 0.582 56.837 56.100 0.259 0.000 0.990 180 R CB 0.040 30.474 30.300 0.223 0.000 0.889 180 R HN 0.692 nan 8.270 nan 0.000 0.452 181 D N -0.028 120.502 120.400 0.217 0.000 2.340 181 D HA 0.291 4.899 4.640 -0.052 0.000 0.243 181 D C -0.244 176.091 176.300 0.059 0.000 0.988 181 D CA -0.505 53.575 54.000 0.133 0.000 0.959 181 D CB 1.950 42.842 40.800 0.153 0.000 1.226 181 D HN -0.095 nan 8.370 nan 0.000 0.509 182 I N 1.487 122.086 120.570 0.048 0.000 2.304 182 I HA 0.155 4.294 4.170 -0.052 0.000 0.291 182 I C 0.188 176.266 176.117 -0.064 0.000 1.018 182 I CA -0.727 60.592 61.300 0.031 0.000 1.260 182 I CB 1.288 39.360 38.000 0.120 0.000 1.390 182 I HN 0.068 nan 8.210 nan 0.000 0.475 183 V N 5.156 124.994 119.914 -0.126 0.000 2.815 183 V HA 0.555 4.643 4.120 -0.052 0.000 0.314 183 V C -0.219 175.807 176.094 -0.113 0.000 1.064 183 V CA -0.691 61.507 62.300 -0.170 0.000 0.952 183 V CB 1.950 33.577 31.823 -0.328 0.000 1.020 183 V HN 0.333 nan 8.190 nan 0.000 0.439 184 V N 5.018 124.867 119.914 -0.107 0.000 2.455 184 V HA 0.179 4.267 4.120 -0.052 0.000 0.273 184 V C 0.915 176.984 176.094 -0.041 0.000 1.045 184 V CA 0.225 62.485 62.300 -0.066 0.000 0.976 184 V CB 0.688 32.465 31.823 -0.077 0.000 0.993 184 V HN 0.949 nan 8.190 nan 0.000 0.475 185 L N 5.914 127.150 121.223 0.021 0.000 2.189 185 L HA 0.317 4.626 4.340 -0.052 0.000 0.199 185 L C 1.139 177.997 176.870 -0.021 0.000 1.074 185 L CA 1.358 56.203 54.840 0.009 0.000 0.783 185 L CB 0.040 42.145 42.059 0.077 0.000 0.955 185 L HN 0.547 nan 8.230 nan 0.000 0.460 186 R N 1.577 122.097 120.500 0.033 0.000 2.371 186 R HA 0.396 4.704 4.340 -0.052 0.000 0.312 186 R C -2.430 173.882 176.300 0.020 0.000 0.980 186 R CA -1.962 54.136 56.100 -0.003 0.000 0.867 186 R CB 0.943 31.224 30.300 -0.032 0.000 1.163 186 R HN 0.133 nan 8.270 nan 0.000 0.492 187 P HA 0.009 nan 4.420 nan 0.000 0.271 187 P C -0.470 176.828 177.300 -0.004 0.000 1.244 187 P CA -0.106 62.985 63.100 -0.014 0.000 0.793 187 P CB 0.882 32.566 31.700 -0.027 0.000 0.984 188 E N 0.000 120.193 120.200 -0.012 0.000 2.725 188 E HA 0.000 4.319 4.350 -0.052 0.000 0.291 188 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 188 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 188 E HN 0.000 nan 8.360 nan 0.000 0.440