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 2ekq_1_B DATA FIRST_RESID 2 DATA SEQUENCE ERKALVTGGS RGIGRAIAEA LVARGYRVAI ASRNPEEAAQ SLGAVPLPTD DATA SEQUENCE LEKDDPKGLV KRALEALGGL HVLVHAAAVN VRKPALELSY EEWRRVLYLH DATA SEQUENCE LDVAFLLAQA AAPHMAEAGW GRVLFIGSVT TFTAGGPVPI PAYTTAKTAL DATA SEQUENCE LGLTRALAKE WARLGIRVNL LCPGYVETEF TLPLRQNPEL YEPITARIPM DATA SEQUENCE GRWARPEEIA RVAAVLCGDE AEYLTGQAVA VDGGFLAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.478 176.600 -0.203 0.000 1.382 2 E CA 0.000 56.324 56.400 -0.127 0.000 0.976 2 E CB 0.000 29.600 29.700 -0.166 0.000 0.812 3 R N 1.567 121.793 120.500 -0.456 0.000 2.490 3 R HA 0.414 4.754 4.340 0.000 0.000 0.280 3 R C -0.863 175.319 176.300 -0.197 0.000 1.077 3 R CA -0.362 55.406 56.100 -0.553 0.000 1.065 3 R CB 0.991 30.552 30.300 -1.231 0.000 1.003 3 R HN 0.052 nan 8.270 nan 0.000 0.470 4 K N 1.170 121.652 120.400 0.136 0.000 2.240 4 K HA 0.466 4.786 4.320 0.000 0.000 0.271 4 K C -0.653 176.002 176.600 0.091 0.000 1.018 4 K CA -0.195 56.139 56.287 0.078 0.000 0.874 4 K CB 2.043 34.547 32.500 0.006 0.000 1.098 4 K HN 0.669 nan 8.250 nan 0.000 0.458 5 A N 2.614 125.502 122.820 0.113 0.000 2.401 5 A HA 0.756 5.076 4.320 0.000 0.000 0.310 5 A C -1.700 175.938 177.584 0.090 0.000 1.075 5 A CA -0.761 51.361 52.037 0.141 0.000 0.746 5 A CB 0.991 20.145 19.000 0.256 0.000 1.277 5 A HN 0.569 nan 8.150 nan 0.000 0.425 6 L N 2.427 123.693 121.223 0.072 0.000 2.333 6 L HA 0.751 5.091 4.340 0.000 0.000 0.280 6 L C -1.347 175.560 176.870 0.062 0.000 1.004 6 L CA -0.318 54.552 54.840 0.050 0.000 0.820 6 L CB 1.831 43.906 42.059 0.027 0.000 1.247 6 L HN 0.393 nan 8.230 nan 0.000 0.416 7 V N 3.819 123.767 119.914 0.057 0.000 2.376 7 V HA 0.482 4.602 4.120 0.000 0.000 0.287 7 V C 0.293 176.419 176.094 0.053 0.000 1.015 7 V CA -0.315 62.020 62.300 0.058 0.000 0.834 7 V CB 1.624 33.475 31.823 0.048 0.000 1.001 7 V HN 0.897 nan 8.190 nan 0.000 0.428 8 T N 0.833 115.434 114.554 0.080 0.000 2.904 8 T HA 0.537 4.887 4.350 0.000 0.000 0.290 8 T C 1.128 175.841 174.700 0.022 0.000 1.018 8 T CA 0.401 62.549 62.100 0.079 0.000 1.075 8 T CB 1.389 70.375 68.868 0.197 0.000 0.986 8 T HN 1.929 nan 8.240 nan 0.000 0.523 9 G N 0.963 109.761 108.800 -0.004 0.000 2.249 9 G HA2 -0.154 3.806 3.960 0.000 0.000 0.273 9 G HA3 -0.154 3.806 3.960 0.000 0.000 0.273 9 G C 0.798 175.682 174.900 -0.026 0.000 1.036 9 G CA 0.125 45.199 45.100 -0.042 0.000 0.824 9 G HN 1.476 nan 8.290 nan 0.000 0.504 10 G N -0.252 108.546 108.800 -0.003 0.000 3.088 10 G HA2 0.331 4.291 3.960 0.000 0.000 0.212 10 G HA3 0.331 4.291 3.960 0.000 0.000 0.212 10 G C 1.564 176.466 174.900 0.005 0.000 1.173 10 G CA 1.360 46.462 45.100 0.004 0.000 0.779 10 G HN 1.396 nan 8.290 nan 0.000 0.540 11 S N -0.179 115.521 115.700 0.001 0.000 2.503 11 S HA 0.251 4.721 4.470 0.000 0.000 0.217 11 S C 1.033 175.637 174.600 0.007 0.000 0.999 11 S CA -0.182 58.021 58.200 0.005 0.000 0.914 11 S CB 0.217 63.420 63.200 0.005 0.000 0.782 11 S HN 0.666 nan 8.310 nan 0.000 0.520 12 R N -1.551 118.950 120.500 0.003 0.000 2.829 12 R HA 0.641 4.981 4.340 0.000 0.000 0.267 12 R C 0.665 176.969 176.300 0.007 0.000 1.051 12 R CA -0.587 55.519 56.100 0.011 0.000 0.927 12 R CB -0.374 29.937 30.300 0.018 0.000 1.292 12 R HN 0.398 nan 8.270 nan 0.000 0.445 13 G N 0.730 109.546 108.800 0.027 0.000 2.574 13 G HA2 -0.342 3.618 3.960 0.000 0.000 0.282 13 G HA3 -0.342 3.618 3.960 0.000 0.000 0.282 13 G C 0.758 175.673 174.900 0.025 0.000 1.257 13 G CA 0.494 45.616 45.100 0.036 0.000 0.956 13 G HN 0.636 nan 8.290 nan 0.000 0.560 14 I N 1.629 122.209 120.570 0.018 0.000 2.286 14 I HA -0.069 4.101 4.170 0.000 0.000 0.248 14 I C 3.092 179.210 176.117 0.001 0.000 1.115 14 I CA 1.791 63.099 61.300 0.014 0.000 1.392 14 I CB -0.790 37.216 38.000 0.010 0.000 1.065 14 I HN 0.658 nan 8.210 nan 0.000 0.418 15 G N 0.782 109.572 108.800 -0.016 0.000 2.446 15 G HA2 -0.305 3.655 3.960 0.000 0.000 0.217 15 G HA3 -0.305 3.655 3.960 0.000 0.000 0.217 15 G C 1.771 176.672 174.900 0.001 0.000 1.168 15 G CA 0.880 45.973 45.100 -0.013 0.000 0.771 15 G HN 0.300 nan 8.290 nan 0.000 0.551 16 R N 0.584 121.086 120.500 0.003 0.000 2.081 16 R HA 0.029 4.369 4.340 0.000 0.000 0.235 16 R C 2.845 179.151 176.300 0.010 0.000 1.131 16 R CA 1.541 57.646 56.100 0.009 0.000 0.960 16 R CB -0.432 29.875 30.300 0.011 0.000 0.856 16 R HN 0.279 nan 8.270 nan 0.000 0.436 17 A N 0.999 123.827 122.820 0.012 0.000 1.933 17 A HA -0.137 4.183 4.320 0.000 0.000 0.218 17 A C 2.142 179.729 177.584 0.004 0.000 1.175 17 A CA 1.443 53.487 52.037 0.012 0.000 0.628 17 A CB -0.467 18.544 19.000 0.019 0.000 0.814 17 A HN 0.389 nan 8.150 nan 0.000 0.444 18 I N -0.489 120.084 120.570 0.005 0.000 2.252 18 I HA -0.236 3.934 4.170 0.000 0.000 0.245 18 I C 2.986 179.101 176.117 -0.002 0.000 1.102 18 I CA 0.937 62.238 61.300 0.000 0.000 1.385 18 I CB -0.406 37.599 38.000 0.009 0.000 1.064 18 I HN 0.356 nan 8.210 nan 0.000 0.414 19 A N 0.496 123.321 122.820 0.008 0.000 1.908 19 A HA -0.290 4.030 4.320 0.000 0.000 0.218 19 A C 2.293 179.879 177.584 0.002 0.000 1.181 19 A CA 2.115 54.161 52.037 0.015 0.000 0.627 19 A CB -0.697 18.316 19.000 0.021 0.000 0.818 19 A HN 0.500 nan 8.150 nan 0.000 0.445 20 E N -0.266 119.933 120.200 -0.001 0.000 2.077 20 E HA -0.126 4.224 4.350 0.000 0.000 0.193 20 E C 2.098 178.684 176.600 -0.024 0.000 0.989 20 E CA 1.107 57.503 56.400 -0.006 0.000 0.800 20 E CB -0.267 29.433 29.700 -0.000 0.000 0.746 20 E HN 0.548 nan 8.360 nan 0.000 0.452 21 A N 0.754 123.554 122.820 -0.034 0.000 1.930 21 A HA -0.118 4.202 4.320 0.000 0.000 0.217 21 A C 2.161 179.671 177.584 -0.123 0.000 1.175 21 A CA 1.000 53.000 52.037 -0.061 0.000 0.627 21 A CB -0.509 18.460 19.000 -0.052 0.000 0.815 21 A HN 0.302 nan 8.150 nan 0.000 0.443 22 L N -0.677 120.466 121.223 -0.133 0.000 2.109 22 L HA -0.112 4.228 4.340 0.000 0.000 0.207 22 L C 2.462 179.231 176.870 -0.169 0.000 1.086 22 L CA 0.782 55.465 54.840 -0.263 0.000 0.760 22 L CB -0.570 41.415 42.059 -0.123 0.000 0.910 22 L HN 0.222 nan 8.230 nan 0.000 0.437 23 V N 0.404 120.290 119.914 -0.047 0.000 2.407 23 V HA -0.281 3.839 4.120 0.000 0.000 0.248 23 V C 2.748 178.831 176.094 -0.018 0.000 1.055 23 V CA 1.801 64.102 62.300 0.002 0.000 1.049 23 V CB -0.809 31.021 31.823 0.012 0.000 0.662 23 V HN 0.481 nan 8.190 nan 0.000 0.455 24 A N -0.232 122.560 122.820 -0.047 0.000 2.015 24 A HA -0.145 4.175 4.320 0.000 0.000 0.219 24 A C 2.210 179.760 177.584 -0.056 0.000 1.163 24 A CA 1.076 53.088 52.037 -0.041 0.000 0.646 24 A CB -0.348 18.627 19.000 -0.041 0.000 0.806 24 A HN 0.466 nan 8.150 nan 0.000 0.448 25 R N -1.178 119.248 120.500 -0.124 0.000 2.313 25 R HA 0.107 4.447 4.340 0.000 0.000 0.199 25 R C 1.240 177.541 176.300 0.002 0.000 0.958 25 R CA 0.757 56.772 56.100 -0.142 0.000 1.047 25 R CB -0.247 29.803 30.300 -0.417 0.000 0.955 25 R HN 0.775 nan 8.270 nan 0.000 0.481 26 G N 0.390 109.219 108.800 0.048 0.000 2.157 26 G HA2 -0.260 3.700 3.960 0.000 0.000 0.239 26 G HA3 -0.260 3.700 3.960 0.000 0.000 0.239 26 G C -0.200 174.849 174.900 0.249 0.000 0.982 26 G CA -0.309 44.866 45.100 0.124 0.000 0.650 26 G HN 0.168 nan 8.290 nan 0.000 0.527 27 Y N 0.349 120.647 120.300 -0.003 0.000 2.326 27 Y HA 0.512 5.062 4.550 0.000 0.000 0.333 27 Y C 1.213 177.121 175.900 0.012 0.000 1.240 27 Y CA -1.326 56.778 58.100 0.006 0.000 1.365 27 Y CB 0.518 38.995 38.460 0.029 0.000 1.289 27 Y HN 0.227 nan 8.280 nan 0.000 0.548 28 R N 2.070 122.659 120.500 0.149 0.000 2.196 28 R HA 0.528 4.868 4.340 0.000 0.000 0.340 28 R C -1.716 174.645 176.300 0.102 0.000 1.043 28 R CA -0.237 55.914 56.100 0.087 0.000 0.883 28 R CB 0.048 30.371 30.300 0.039 0.000 1.078 28 R HN 0.482 nan 8.270 nan 0.000 0.462 29 V N 3.327 123.297 119.914 0.094 0.000 2.547 29 V HA 0.673 4.793 4.120 0.000 0.000 0.299 29 V C -0.143 175.981 176.094 0.051 0.000 1.040 29 V CA -0.867 61.485 62.300 0.086 0.000 0.913 29 V CB 1.652 33.528 31.823 0.089 0.000 0.992 29 V HN 0.892 nan 8.190 nan 0.000 0.449 30 A N 5.578 128.425 122.820 0.044 0.000 2.343 30 A HA 0.917 5.237 4.320 0.000 0.000 0.316 30 A C -0.652 176.950 177.584 0.030 0.000 1.104 30 A CA -0.591 51.462 52.037 0.027 0.000 0.768 30 A CB 1.005 20.014 19.000 0.014 0.000 1.213 30 A HN 0.984 nan 8.150 nan 0.000 0.456 31 I N -0.180 120.404 120.570 0.023 0.000 2.474 31 I HA 0.871 5.041 4.170 0.000 0.000 0.294 31 I C -0.045 176.083 176.117 0.018 0.000 1.005 31 I CA -0.883 60.431 61.300 0.023 0.000 1.113 31 I CB 2.171 40.183 38.000 0.020 0.000 1.289 31 I HN 0.587 nan 8.210 nan 0.000 0.436 32 A N 4.551 127.384 122.820 0.021 0.000 2.342 32 A HA 0.929 5.249 4.320 0.000 0.000 0.323 32 A C -0.209 177.384 177.584 0.015 0.000 1.125 32 A CA -0.025 52.023 52.037 0.018 0.000 0.785 32 A CB 1.079 20.093 19.000 0.023 0.000 1.221 32 A HN 1.156 nan 8.150 nan 0.000 0.463 33 S N 1.543 117.250 115.700 0.011 0.000 2.643 33 S HA 0.408 4.878 4.470 0.000 0.000 0.266 33 S C 0.389 174.994 174.600 0.008 0.000 1.130 33 S CA -0.684 57.520 58.200 0.006 0.000 0.817 33 S CB 0.553 63.754 63.200 0.002 0.000 1.107 33 S HN 0.635 nan 8.310 nan 0.000 0.471 34 R N 0.785 121.290 120.500 0.008 0.000 2.081 34 R HA 0.067 4.407 4.340 0.000 0.000 0.235 34 R C 0.604 176.910 176.300 0.009 0.000 1.131 34 R CA 1.858 57.964 56.100 0.010 0.000 0.960 34 R CB -0.328 29.978 30.300 0.011 0.000 0.856 34 R HN 0.746 nan 8.270 nan 0.000 0.436 35 N N -0.342 118.363 118.700 0.009 0.000 2.707 35 N HA 0.145 4.885 4.740 0.000 0.000 0.249 35 N C -2.265 173.249 175.510 0.008 0.000 1.299 35 N CA -1.071 51.984 53.050 0.008 0.000 0.769 35 N CB 1.440 39.932 38.487 0.009 0.000 1.236 35 N HN -0.148 nan 8.380 nan 0.000 0.524 36 P HA 0.098 nan 4.420 nan 0.000 0.251 36 P C 0.393 177.698 177.300 0.008 0.000 1.223 36 P CA 0.333 63.438 63.100 0.008 0.000 0.796 36 P CB 0.666 32.372 31.700 0.009 0.000 1.068 37 E N 1.642 121.846 120.200 0.007 0.000 2.045 37 E HA -0.233 4.117 4.350 0.000 0.000 0.212 37 E C 2.014 178.618 176.600 0.007 0.000 1.039 37 E CA 1.834 58.237 56.400 0.006 0.000 0.860 37 E CB -0.924 28.779 29.700 0.005 0.000 0.776 37 E HN 0.437 nan 8.360 nan 0.000 0.467 38 E N -0.096 120.108 120.200 0.007 0.000 2.051 38 E HA -0.169 4.181 4.350 0.000 0.000 0.192 38 E C 2.067 178.672 176.600 0.008 0.000 0.991 38 E CA 0.946 57.350 56.400 0.007 0.000 0.799 38 E CB -0.220 29.484 29.700 0.007 0.000 0.748 38 E HN 0.289 nan 8.360 nan 0.000 0.449 39 A N 1.637 124.463 122.820 0.009 0.000 1.883 39 A HA -0.174 4.146 4.320 0.000 0.000 0.217 39 A C 2.429 180.019 177.584 0.010 0.000 1.186 39 A CA 1.845 53.888 52.037 0.010 0.000 0.624 39 A CB -0.780 18.226 19.000 0.010 0.000 0.822 39 A HN 0.303 nan 8.150 nan 0.000 0.444 40 A N -0.461 122.365 122.820 0.010 0.000 1.883 40 A HA -0.278 4.042 4.320 0.000 0.000 0.217 40 A C 2.241 179.832 177.584 0.010 0.000 1.186 40 A CA 2.129 54.172 52.037 0.011 0.000 0.624 40 A CB -0.703 18.303 19.000 0.010 0.000 0.822 40 A HN 0.729 nan 8.150 nan 0.000 0.444 41 Q N -0.362 119.443 119.800 0.008 0.000 2.084 41 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 41 Q C 2.059 178.064 176.000 0.008 0.000 0.978 41 Q CA 2.022 57.829 55.803 0.008 0.000 0.844 41 Q CB -0.238 28.504 28.738 0.006 0.000 0.898 41 Q HN 0.532 nan 8.270 nan 0.000 0.426 42 S N 0.511 116.216 115.700 0.008 0.000 2.383 42 S HA -0.038 4.432 4.470 0.000 0.000 0.227 42 S C 1.782 176.387 174.600 0.009 0.000 1.026 42 S CA 0.995 59.200 58.200 0.008 0.000 0.981 42 S CB -0.119 63.086 63.200 0.008 0.000 0.818 42 S HN 0.376 nan 8.310 nan 0.000 0.472 43 L N 0.474 121.703 121.223 0.010 0.000 2.240 43 L HA 0.126 4.466 4.340 0.000 0.000 0.211 43 L C 1.577 178.455 176.870 0.012 0.000 1.106 43 L CA 0.611 55.457 54.840 0.011 0.000 0.793 43 L CB -0.585 41.481 42.059 0.013 0.000 0.927 43 L HN 0.511 nan 8.230 nan 0.000 0.446 44 G N 0.176 108.984 108.800 0.013 0.000 2.204 44 G HA2 -0.095 3.865 3.960 0.000 0.000 0.244 44 G HA3 -0.095 3.865 3.960 0.000 0.000 0.244 44 G C -0.015 174.896 174.900 0.018 0.000 1.062 44 G CA 0.051 45.159 45.100 0.014 0.000 0.798 44 G HN 0.548 nan 8.290 nan 0.000 0.496 45 A N -1.162 121.669 122.820 0.018 0.000 2.387 45 A HA 0.936 5.256 4.320 0.000 0.000 0.303 45 A C 0.036 177.629 177.584 0.016 0.000 1.145 45 A CA -0.358 51.692 52.037 0.022 0.000 0.801 45 A CB 1.817 20.832 19.000 0.025 0.000 1.342 45 A HN 1.250 nan 8.150 nan 0.000 0.440 46 V N 2.759 122.683 119.914 0.016 0.000 2.432 46 V HA 0.382 4.502 4.120 0.000 0.000 0.275 46 V C -2.110 173.990 176.094 0.009 0.000 1.043 46 V CA -1.221 61.085 62.300 0.010 0.000 0.925 46 V CB 1.120 32.947 31.823 0.006 0.000 0.985 46 V HN 0.775 nan 8.190 nan 0.000 0.466 47 P HA 0.372 nan 4.420 nan 0.000 0.285 47 P C -1.044 176.259 177.300 0.004 0.000 1.259 47 P CA -0.293 62.811 63.100 0.007 0.000 0.794 47 P CB 1.305 33.009 31.700 0.006 0.000 0.940 48 L N 5.232 126.458 121.223 0.006 0.000 2.462 48 L HA 0.340 4.680 4.340 0.000 0.000 0.255 48 L C -2.461 174.412 176.870 0.006 0.000 1.076 48 L CA -2.351 52.491 54.840 0.004 0.000 0.920 48 L CB 1.846 43.907 42.059 0.003 0.000 1.214 48 L HN 0.093 nan 8.230 nan 0.000 0.472 49 P HA 0.097 nan 4.420 nan 0.000 0.263 49 P C -0.250 177.055 177.300 0.008 0.000 1.195 49 P CA 0.531 63.635 63.100 0.007 0.000 0.762 49 P CB 0.973 32.676 31.700 0.006 0.000 0.799 50 T N 1.585 116.146 114.554 0.011 0.000 2.893 50 T HA 0.228 4.578 4.350 0.000 0.000 0.337 50 T C -2.203 172.508 174.700 0.018 0.000 1.587 50 T CA -0.658 61.451 62.100 0.014 0.000 1.066 50 T CB 0.911 69.787 68.868 0.014 0.000 1.414 50 T HN 0.202 nan 8.240 nan 0.000 0.488 51 D N 3.883 124.297 120.400 0.023 0.000 2.477 51 D HA 0.294 4.934 4.640 0.000 0.000 0.239 51 D C 1.325 177.653 176.300 0.045 0.000 1.102 51 D CA -0.479 53.539 54.000 0.029 0.000 0.901 51 D CB 0.562 41.378 40.800 0.027 0.000 1.026 51 D HN 0.555 nan 8.370 nan 0.000 0.515 52 L N 2.372 123.622 121.223 0.045 0.000 2.549 52 L HA -0.054 4.286 4.340 0.000 0.000 0.230 52 L C 1.723 178.668 176.870 0.126 0.000 1.162 52 L CA 0.772 55.649 54.840 0.062 0.000 0.834 52 L CB 0.067 42.152 42.059 0.043 0.000 0.947 52 L HN 0.389 nan 8.230 nan 0.000 0.452 53 E N -0.481 119.793 120.200 0.123 0.000 2.481 53 E HA -0.076 4.274 4.350 0.000 0.000 0.195 53 E C 1.277 177.975 176.600 0.164 0.000 1.047 53 E CA 0.355 56.871 56.400 0.193 0.000 0.867 53 E CB 0.405 30.166 29.700 0.101 0.000 0.858 53 E HN 0.325 nan 8.360 nan 0.000 0.513 54 K N -0.118 120.351 120.400 0.116 0.000 2.631 54 K HA 0.108 4.428 4.320 0.000 0.000 0.200 54 K C -0.104 176.534 176.600 0.062 0.000 1.481 54 K CA 0.168 56.485 56.287 0.049 0.000 1.087 54 K CB 0.453 32.963 32.500 0.017 0.000 1.502 54 K HN -0.043 nan 8.250 nan 0.000 0.560 55 D N 2.667 123.107 120.400 0.066 0.000 2.382 55 D HA 0.007 4.647 4.640 0.000 0.000 0.245 55 D C -0.158 176.183 176.300 0.067 0.000 1.120 55 D CA 0.090 54.120 54.000 0.051 0.000 0.890 55 D CB 0.646 41.467 40.800 0.035 0.000 1.201 55 D HN -0.022 nan 8.370 nan 0.000 0.433 56 D N 1.777 122.206 120.400 0.049 0.000 2.451 56 D HA 0.007 4.647 4.640 0.000 0.000 0.254 56 D C -1.628 174.688 176.300 0.028 0.000 1.204 56 D CA -1.046 52.984 54.000 0.049 0.000 0.896 56 D CB 0.965 41.784 40.800 0.031 0.000 1.136 56 D HN -0.001 nan 8.370 nan 0.000 0.499 57 P HA -0.204 nan 4.420 nan 0.000 0.216 57 P C 0.920 178.201 177.300 -0.031 0.000 1.153 57 P CA 1.729 64.813 63.100 -0.026 0.000 0.858 57 P CB -0.008 31.651 31.700 -0.069 0.000 0.789 58 K N -0.983 119.401 120.400 -0.027 0.000 2.362 58 K HA 0.018 4.338 4.320 0.000 0.000 0.200 58 K C 2.155 178.750 176.600 -0.009 0.000 1.046 58 K CA 1.548 57.820 56.287 -0.025 0.000 0.952 58 K CB -1.269 31.214 32.500 -0.029 0.000 0.753 58 K HN 0.047 nan 8.250 nan 0.000 0.466 59 G N 1.804 110.601 108.800 -0.004 0.000 2.408 59 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 59 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 59 G C 1.407 176.303 174.900 -0.007 0.000 1.150 59 G CA 0.528 45.627 45.100 -0.002 0.000 0.776 59 G HN 0.257 nan 8.290 nan 0.000 0.542 60 L N 0.896 122.114 121.223 -0.008 0.000 2.056 60 L HA 0.047 4.387 4.340 0.000 0.000 0.207 60 L C 2.863 179.723 176.870 -0.017 0.000 1.078 60 L CA 1.379 56.213 54.840 -0.010 0.000 0.749 60 L CB -0.556 41.498 42.059 -0.009 0.000 0.901 60 L HN 0.062 nan 8.230 nan 0.000 0.433 61 V N 0.104 120.008 119.914 -0.016 0.000 2.332 61 V HA -0.328 3.792 4.120 0.000 0.000 0.248 61 V C 2.671 178.745 176.094 -0.034 0.000 1.055 61 V CA 2.171 64.463 62.300 -0.014 0.000 1.038 61 V CB -0.770 31.059 31.823 0.010 0.000 0.651 61 V HN 0.548 nan 8.190 nan 0.000 0.450 62 K N 0.011 120.398 120.400 -0.021 0.000 2.057 62 K HA -0.197 4.123 4.320 0.000 0.000 0.207 62 K C 2.368 178.931 176.600 -0.062 0.000 1.049 62 K CA 1.525 57.787 56.287 -0.043 0.000 0.931 62 K CB -0.102 32.389 32.500 -0.016 0.000 0.714 62 K HN 0.365 nan 8.250 nan 0.000 0.440 63 R N -0.204 120.272 120.500 -0.041 0.000 2.092 63 R HA -0.050 4.290 4.340 0.000 0.000 0.231 63 R C 2.357 178.628 176.300 -0.048 0.000 1.119 63 R CA 1.138 57.215 56.100 -0.038 0.000 0.970 63 R CB -0.248 30.038 30.300 -0.023 0.000 0.864 63 R HN 0.229 nan 8.270 nan 0.000 0.440 64 A N 1.161 123.951 122.820 -0.051 0.000 1.898 64 A HA -0.137 4.183 4.320 0.000 0.000 0.216 64 A C 2.060 179.590 177.584 -0.090 0.000 1.181 64 A CA 0.940 52.945 52.037 -0.054 0.000 0.620 64 A CB -0.441 18.535 19.000 -0.040 0.000 0.819 64 A HN 0.230 nan 8.150 nan 0.000 0.442 65 L N 0.368 121.507 121.223 -0.141 0.000 2.012 65 L HA -0.188 4.152 4.340 0.000 0.000 0.210 65 L C 2.205 178.979 176.870 -0.160 0.000 1.073 65 L CA 2.547 57.255 54.840 -0.220 0.000 0.748 65 L CB -0.618 41.213 42.059 -0.380 0.000 0.891 65 L HN 0.546 nan 8.230 nan 0.000 0.431 66 E N -0.581 119.547 120.200 -0.119 0.000 2.107 66 E HA -0.143 4.207 4.350 0.000 0.000 0.191 66 E C 2.126 178.688 176.600 -0.064 0.000 0.982 66 E CA 0.995 57.344 56.400 -0.085 0.000 0.809 66 E CB -0.313 29.348 29.700 -0.065 0.000 0.756 66 E HN 0.643 nan 8.360 nan 0.000 0.459 67 A N 1.012 123.799 122.820 -0.056 0.000 1.968 67 A HA -0.049 4.271 4.320 0.000 0.000 0.217 67 A C 2.086 179.647 177.584 -0.038 0.000 1.169 67 A CA 0.832 52.846 52.037 -0.039 0.000 0.638 67 A CB -0.249 18.734 19.000 -0.028 0.000 0.812 67 A HN 0.112 nan 8.150 nan 0.000 0.446 68 L N -1.912 119.280 121.223 -0.051 0.000 2.513 68 L HA 0.253 4.593 4.340 0.000 0.000 0.222 68 L C 1.659 178.494 176.870 -0.058 0.000 1.096 68 L CA 0.563 55.376 54.840 -0.046 0.000 0.857 68 L CB -0.083 41.949 42.059 -0.046 0.000 1.026 68 L HN 0.535 nan 8.230 nan 0.000 0.469 69 G N 0.187 108.940 108.800 -0.079 0.000 2.136 69 G HA2 -0.058 3.902 3.960 0.000 0.000 0.242 69 G HA3 -0.058 3.902 3.960 0.000 0.000 0.242 69 G C 0.398 175.231 174.900 -0.112 0.000 0.989 69 G CA -0.005 45.047 45.100 -0.081 0.000 0.682 69 G HN 0.776 nan 8.290 nan 0.000 0.522 70 G N -1.822 106.881 108.800 -0.162 0.000 2.337 70 G HA2 0.588 4.548 3.960 0.000 0.000 0.298 70 G HA3 0.588 4.548 3.960 0.000 0.000 0.298 70 G C -1.981 172.745 174.900 -0.289 0.000 1.335 70 G CA 0.024 44.976 45.100 -0.247 0.000 0.875 70 G HN 1.605 nan 8.290 nan 0.000 0.579 71 L N -0.047 120.929 121.223 -0.412 0.000 2.639 71 L HA 0.714 5.054 4.340 0.000 0.000 0.264 71 L C 0.060 176.721 176.870 -0.348 0.000 0.948 71 L CA -0.586 54.082 54.840 -0.287 0.000 0.912 71 L CB 1.620 43.584 42.059 -0.158 0.000 1.294 71 L HN 0.779 nan 8.230 nan 0.000 0.412 72 H N 3.295 122.398 119.070 0.055 0.000 2.800 72 H HA 0.455 5.011 4.556 0.000 0.000 0.257 72 H C -0.448 174.977 175.328 0.162 0.000 0.967 72 H CA 0.427 56.571 56.048 0.159 0.000 1.192 72 H CB 1.364 31.256 29.762 0.218 0.000 1.441 72 H HN 0.259 nan 8.280 nan 0.000 0.461 73 V N 2.454 122.506 119.914 0.230 0.000 2.656 73 V HA 0.277 4.397 4.120 0.000 0.000 0.307 73 V C -0.875 175.274 176.094 0.091 0.000 1.051 73 V CA -0.852 61.551 62.300 0.172 0.000 0.893 73 V CB 2.837 34.825 31.823 0.274 0.000 0.999 73 V HN 0.030 nan 8.190 nan 0.000 0.426 74 L N 5.908 127.154 121.223 0.037 0.000 2.376 74 L HA 0.807 5.147 4.340 0.000 0.000 0.275 74 L C -1.000 175.875 176.870 0.009 0.000 0.987 74 L CA -0.113 54.738 54.840 0.018 0.000 0.828 74 L CB 1.926 43.976 42.059 -0.015 0.000 1.249 74 L HN 0.437 nan 8.230 nan 0.000 0.409 75 V N 4.495 124.442 119.914 0.055 0.000 2.407 75 V HA 0.319 4.439 4.120 0.000 0.000 0.291 75 V C -0.974 175.206 176.094 0.143 0.000 1.018 75 V CA -0.587 61.754 62.300 0.069 0.000 0.842 75 V CB 1.182 33.040 31.823 0.058 0.000 0.996 75 V HN 0.784 nan 8.190 nan 0.000 0.426 76 H N 4.527 123.639 119.070 0.070 0.000 2.746 76 H HA 0.633 5.189 4.556 0.000 0.000 0.269 76 H C 0.485 175.846 175.328 0.055 0.000 1.248 76 H CA -0.194 55.904 56.048 0.084 0.000 1.258 76 H CB 1.152 31.022 29.762 0.180 0.000 1.441 76 H HN 0.683 nan 8.280 nan 0.000 0.508 77 A N 3.991 126.744 122.820 -0.111 0.000 2.500 77 A HA 0.557 4.877 4.320 0.000 0.000 0.267 77 A C 1.047 178.482 177.584 -0.247 0.000 1.290 77 A CA 0.136 52.071 52.037 -0.170 0.000 0.928 77 A CB -0.349 18.612 19.000 -0.066 0.000 1.066 77 A HN 0.752 nan 8.150 nan 0.000 0.516 78 A N 0.320 122.925 122.820 -0.358 0.000 2.531 78 A HA 0.528 4.848 4.320 0.000 0.000 0.236 78 A C 0.583 177.950 177.584 -0.361 0.000 1.062 78 A CA 0.698 52.562 52.037 -0.288 0.000 0.760 78 A CB -0.069 18.807 19.000 -0.206 0.000 0.995 78 A HN 1.491 nan 8.150 nan 0.000 0.501 79 A N 1.310 123.940 122.820 -0.318 0.000 2.374 79 A HA 0.822 5.142 4.320 0.000 0.000 0.317 79 A C -0.552 176.860 177.584 -0.287 0.000 1.094 79 A CA -0.388 51.414 52.037 -0.392 0.000 0.765 79 A CB 1.714 20.277 19.000 -0.729 0.000 1.268 79 A HN 2.241 nan 8.150 nan 0.000 0.438 80 V N 1.553 121.422 119.914 -0.075 0.000 3.155 80 V HA 0.647 4.767 4.120 0.000 0.000 0.272 80 V C -2.143 174.237 176.094 0.477 0.000 1.639 80 V CA -0.560 61.840 62.300 0.166 0.000 1.006 80 V CB 2.439 34.289 31.823 0.044 0.000 1.244 80 V HN 1.275 nan 8.190 nan 0.000 0.458 81 N N 2.120 121.056 118.700 0.395 0.000 3.043 81 N HA 0.641 5.381 4.740 0.000 0.000 0.243 81 N C -2.052 173.555 175.510 0.161 0.000 1.347 81 N CA -0.141 53.089 53.050 0.301 0.000 0.896 81 N CB 2.401 40.989 38.487 0.168 0.000 1.501 81 N HN 0.509 nan 8.380 nan 0.000 0.504 82 V N 2.867 122.851 119.914 0.117 0.000 2.398 82 V HA 0.434 4.554 4.120 0.000 0.000 0.282 82 V C -0.026 176.103 176.094 0.058 0.000 1.014 82 V CA -0.615 61.735 62.300 0.084 0.000 0.838 82 V CB 1.081 32.966 31.823 0.103 0.000 1.018 82 V HN 0.502 nan 8.190 nan 0.000 0.432 83 R N 4.058 124.567 120.500 0.016 0.000 3.268 83 R HA 0.385 4.725 4.340 0.000 0.000 0.217 83 R C -0.395 175.921 176.300 0.028 0.000 1.568 83 R CA -0.090 56.011 56.100 0.000 0.000 1.322 83 R CB 0.165 30.438 30.300 -0.045 0.000 1.280 83 R HN 0.546 nan 8.270 nan 0.000 0.667 84 K N 2.081 122.514 120.400 0.056 0.000 2.464 84 K HA 0.384 4.704 4.320 0.000 0.000 0.253 84 K C -2.553 174.094 176.600 0.079 0.000 0.933 84 K CA -2.098 54.226 56.287 0.063 0.000 0.801 84 K CB 2.739 35.281 32.500 0.070 0.000 1.271 84 K HN 0.103 nan 8.250 nan 0.000 0.430 85 P HA -0.041 nan 4.420 nan 0.000 0.270 85 P C 0.161 177.508 177.300 0.079 0.000 1.223 85 P CA 0.049 63.191 63.100 0.069 0.000 0.785 85 P CB 0.899 32.629 31.700 0.050 0.000 0.923 86 A N 2.671 125.539 122.820 0.080 0.000 1.917 86 A HA -0.177 4.143 4.320 0.000 0.000 0.219 86 A C 2.235 179.840 177.584 0.036 0.000 1.182 86 A CA 1.623 53.700 52.037 0.067 0.000 0.633 86 A CB -1.479 17.546 19.000 0.042 0.000 0.819 86 A HN 0.575 nan 8.150 nan 0.000 0.448 87 L N -1.251 119.989 121.223 0.028 0.000 2.465 87 L HA -0.106 4.234 4.340 0.000 0.000 0.224 87 L C 2.133 179.018 176.870 0.025 0.000 1.145 87 L CA 1.068 55.917 54.840 0.016 0.000 0.834 87 L CB -0.324 41.742 42.059 0.012 0.000 0.944 87 L HN 0.505 nan 8.230 nan 0.000 0.451 88 E N -0.663 119.561 120.200 0.040 0.000 2.413 88 E HA 0.055 4.405 4.350 0.000 0.000 0.203 88 E C 0.286 176.923 176.600 0.061 0.000 0.957 88 E CA -0.371 56.056 56.400 0.044 0.000 0.950 88 E CB 0.541 30.266 29.700 0.043 0.000 0.957 88 E HN 0.095 nan 8.360 nan 0.000 0.497 89 L N 2.327 123.599 121.223 0.081 0.000 2.453 89 L HA 0.031 4.371 4.340 0.000 0.000 0.272 89 L C 0.225 177.166 176.870 0.118 0.000 1.182 89 L CA 0.137 55.047 54.840 0.117 0.000 0.858 89 L CB 0.740 42.902 42.059 0.172 0.000 1.120 89 L HN -0.071 nan 8.230 nan 0.000 0.474 90 S N 3.637 119.417 115.700 0.133 0.000 2.646 90 S HA 0.158 4.628 4.470 0.000 0.000 0.276 90 S C 0.849 175.580 174.600 0.219 0.000 1.222 90 S CA -0.393 57.892 58.200 0.142 0.000 1.014 90 S CB 0.512 63.780 63.200 0.114 0.000 0.991 90 S HN 0.629 nan 8.310 nan 0.000 0.533 91 Y N 1.006 121.353 120.300 0.080 0.000 2.274 91 Y HA -0.072 4.478 4.550 0.000 0.000 0.290 91 Y C 2.352 178.370 175.900 0.196 0.000 1.145 91 Y CA 2.037 60.207 58.100 0.117 0.000 1.203 91 Y CB -0.409 38.077 38.460 0.044 0.000 0.984 91 Y HN 0.983 nan 8.280 nan 0.000 0.533 92 E N -0.040 120.204 120.200 0.074 0.000 2.110 92 E HA -0.219 4.131 4.350 0.000 0.000 0.193 92 E C 1.881 178.487 176.600 0.010 0.000 0.988 92 E CA 1.525 57.915 56.400 -0.017 0.000 0.804 92 E CB -0.064 29.657 29.700 0.035 0.000 0.745 92 E HN 0.661 nan 8.360 nan 0.000 0.458 93 E N 0.163 120.416 120.200 0.088 0.000 2.072 93 E HA -0.172 4.178 4.350 0.000 0.000 0.191 93 E C 1.794 178.480 176.600 0.144 0.000 0.985 93 E CA 0.844 57.309 56.400 0.109 0.000 0.801 93 E CB -0.396 29.383 29.700 0.130 0.000 0.750 93 E HN 0.505 nan 8.360 nan 0.000 0.452 94 W N 2.178 123.468 121.300 -0.017 0.000 2.333 94 W HA -0.203 4.457 4.660 0.000 0.000 0.316 94 W C 1.624 178.108 176.519 -0.059 0.000 1.215 94 W CA 1.155 58.496 57.345 -0.006 0.000 1.278 94 W CB -0.109 29.372 29.460 0.036 0.000 1.154 94 W HN -0.039 nan 8.180 nan 0.000 0.486 95 R N 0.531 120.993 120.500 -0.063 0.000 2.120 95 R HA -0.153 4.187 4.340 0.000 0.000 0.234 95 R C 2.322 178.576 176.300 -0.077 0.000 1.123 95 R CA 1.490 57.484 56.100 -0.176 0.000 0.975 95 R CB -1.064 29.060 30.300 -0.294 0.000 0.866 95 R HN 0.361 nan 8.270 nan 0.000 0.446 96 R N 0.606 121.088 120.500 -0.032 0.000 2.073 96 R HA -0.097 4.243 4.340 0.000 0.000 0.234 96 R C 2.046 178.382 176.300 0.060 0.000 1.134 96 R CA 1.579 57.699 56.100 0.033 0.000 0.952 96 R CB -0.092 30.233 30.300 0.041 0.000 0.850 96 R HN 0.005 nan 8.270 nan 0.000 0.433 97 V N 1.232 121.161 119.914 0.025 0.000 2.270 97 V HA -0.226 3.894 4.120 0.000 0.000 0.245 97 V C 2.445 178.558 176.094 0.031 0.000 1.043 97 V CA 1.229 63.585 62.300 0.092 0.000 1.014 97 V CB -0.438 31.417 31.823 0.054 0.000 0.645 97 V HN 0.338 nan 8.190 nan 0.000 0.447 98 L N -0.936 120.158 121.223 -0.214 0.000 2.083 98 L HA -0.193 4.147 4.340 0.000 0.000 0.209 98 L C 2.408 179.226 176.870 -0.086 0.000 1.083 98 L CA 2.242 56.928 54.840 -0.257 0.000 0.752 98 L CB -1.228 40.543 42.059 -0.480 0.000 0.899 98 L HN 0.490 nan 8.230 nan 0.000 0.433 99 Y N 0.394 120.621 120.300 -0.121 0.000 2.114 99 Y HA -0.278 4.272 4.550 0.000 0.000 0.284 99 Y C 2.532 178.406 175.900 -0.043 0.000 1.143 99 Y CA 1.638 59.697 58.100 -0.068 0.000 1.135 99 Y CB -0.382 38.043 38.460 -0.059 0.000 0.980 99 Y HN 0.066 nan 8.280 nan 0.000 0.499 100 L N -0.120 121.021 121.223 -0.136 0.000 2.046 100 L HA -0.193 4.147 4.340 0.000 0.000 0.208 100 L C 2.107 178.859 176.870 -0.197 0.000 1.077 100 L CA 2.256 56.954 54.840 -0.237 0.000 0.747 100 L CB -0.970 40.969 42.059 -0.200 0.000 0.896 100 L HN 0.341 nan 8.230 nan 0.000 0.432 101 H N -2.339 116.671 119.070 -0.101 0.000 2.372 101 H HA -0.014 4.542 4.556 0.000 0.000 0.301 101 H C 1.633 176.878 175.328 -0.139 0.000 1.065 101 H CA 1.626 57.598 56.048 -0.126 0.000 1.364 101 H CB 0.265 29.884 29.762 -0.239 0.000 1.406 101 H HN 0.296 nan 8.280 nan 0.000 0.521 102 L N -0.173 121.004 121.223 -0.077 0.000 2.453 102 L HA 0.065 4.405 4.340 0.000 0.000 0.190 102 L C 1.364 178.139 176.870 -0.157 0.000 1.093 102 L CA 1.125 55.870 54.840 -0.157 0.000 0.834 102 L CB -0.185 41.772 42.059 -0.171 0.000 1.090 102 L HN 0.026 nan 8.230 nan 0.000 0.489 103 D N -0.304 119.997 120.400 -0.164 0.000 2.123 103 D HA -0.168 4.472 4.640 0.000 0.000 0.196 103 D C 2.236 178.422 176.300 -0.189 0.000 0.992 103 D CA 1.728 55.661 54.000 -0.112 0.000 0.833 103 D CB -0.175 40.593 40.800 -0.053 0.000 0.954 103 D HN 0.242 nan 8.370 nan 0.000 0.455 104 V N 1.361 121.003 119.914 -0.454 0.000 2.515 104 V HA -0.184 3.936 4.120 0.000 0.000 0.250 104 V C 2.503 178.356 176.094 -0.401 0.000 1.058 104 V CA 1.494 63.519 62.300 -0.459 0.000 1.064 104 V CB -0.653 30.853 31.823 -0.529 0.000 0.675 104 V HN 0.168 nan 8.190 nan 0.000 0.461 105 A N -0.023 122.600 122.820 -0.329 0.000 1.877 105 A HA -0.241 4.079 4.320 0.000 0.000 0.216 105 A C 2.102 179.666 177.584 -0.032 0.000 1.186 105 A CA 2.034 53.930 52.037 -0.235 0.000 0.620 105 A CB -0.697 18.089 19.000 -0.356 0.000 0.822 105 A HN 0.537 nan 8.150 nan 0.000 0.443 106 F N 0.769 120.616 119.950 -0.171 0.000 2.102 106 F HA -0.144 4.383 4.527 0.000 0.000 0.298 106 F C 1.871 177.681 175.800 0.016 0.000 1.105 106 F CA 1.767 59.737 58.000 -0.050 0.000 1.239 106 F CB -0.475 38.475 39.000 -0.083 0.000 0.991 106 F HN 0.139 nan 8.300 nan 0.000 0.474 107 L N -0.168 120.883 121.223 -0.285 0.000 2.046 107 L HA -0.242 4.098 4.340 0.000 0.000 0.208 107 L C 2.587 179.305 176.870 -0.254 0.000 1.077 107 L CA 1.327 55.954 54.840 -0.354 0.000 0.747 107 L CB -0.874 41.102 42.059 -0.138 0.000 0.896 107 L HN 0.242 nan 8.230 nan 0.000 0.432 108 L N -0.456 120.659 121.223 -0.181 0.000 2.017 108 L HA -0.198 4.142 4.340 0.000 0.000 0.208 108 L C 2.902 179.736 176.870 -0.060 0.000 1.073 108 L CA 1.240 56.008 54.840 -0.120 0.000 0.745 108 L CB -0.734 41.237 42.059 -0.147 0.000 0.894 108 L HN 0.243 nan 8.230 nan 0.000 0.432 109 A N -0.571 122.270 122.820 0.034 0.000 1.877 109 A HA -0.289 4.031 4.320 0.000 0.000 0.216 109 A C 2.268 179.902 177.584 0.082 0.000 1.186 109 A CA 1.870 54.005 52.037 0.163 0.000 0.620 109 A CB -0.651 18.628 19.000 0.466 0.000 0.822 109 A HN 0.501 nan 8.150 nan 0.000 0.443 110 Q N -0.585 119.191 119.800 -0.040 0.000 2.135 110 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 110 Q C 2.104 177.982 176.000 -0.204 0.000 0.981 110 Q CA 1.680 57.406 55.803 -0.128 0.000 0.856 110 Q CB -0.306 28.144 28.738 -0.480 0.000 0.902 110 Q HN 0.613 nan 8.270 nan 0.000 0.425 111 A N 0.171 122.877 122.820 -0.189 0.000 1.970 111 A HA 0.074 4.394 4.320 0.000 0.000 0.216 111 A C 2.130 179.611 177.584 -0.172 0.000 1.170 111 A CA 1.239 53.180 52.037 -0.160 0.000 0.645 111 A CB -0.517 18.426 19.000 -0.095 0.000 0.816 111 A HN 0.514 nan 8.150 nan 0.000 0.447 112 A N -0.258 122.476 122.820 -0.143 0.000 1.975 112 A HA 0.363 4.683 4.320 0.000 0.000 0.215 112 A C 2.413 179.837 177.584 -0.266 0.000 1.170 112 A CA 1.415 53.391 52.037 -0.101 0.000 0.656 112 A CB -0.841 18.124 19.000 -0.058 0.000 0.821 112 A HN 0.924 nan 8.150 nan 0.000 0.449 113 A N 0.896 123.430 122.820 -0.476 0.000 1.903 113 A HA -0.129 4.191 4.320 0.000 0.000 0.219 113 A C 0.223 177.454 177.584 -0.588 0.000 1.191 113 A CA 2.146 53.724 52.037 -0.766 0.000 0.638 113 A CB -1.810 16.218 19.000 -1.619 0.000 0.823 113 A HN 0.441 nan 8.150 nan 0.000 0.451 114 P HA -0.164 nan 4.420 nan 0.000 0.216 114 P C 0.999 178.069 177.300 -0.383 0.000 1.150 114 P CA 1.499 64.315 63.100 -0.474 0.000 0.837 114 P CB -0.217 31.170 31.700 -0.522 0.000 0.786 115 H N -1.763 117.197 119.070 -0.183 0.000 2.395 115 H HA 0.093 4.649 4.556 0.000 0.000 0.299 115 H C 1.965 177.209 175.328 -0.140 0.000 1.070 115 H CA 1.180 57.137 56.048 -0.152 0.000 1.356 115 H CB -0.804 28.864 29.762 -0.158 0.000 1.401 115 H HN 0.226 nan 8.280 nan 0.000 0.524 116 M N 0.143 119.708 119.600 -0.058 0.000 2.132 116 M HA -0.024 4.456 4.480 0.000 0.000 0.263 116 M C 2.723 179.012 176.300 -0.018 0.000 1.065 116 M CA 1.264 56.553 55.300 -0.018 0.000 1.122 116 M CB -0.152 32.401 32.600 -0.077 0.000 1.365 116 M HN 0.206 nan 8.290 nan 0.000 0.411 117 A N 1.349 124.098 122.820 -0.119 0.000 1.933 117 A HA -0.211 4.109 4.320 0.000 0.000 0.218 117 A C 1.961 179.526 177.584 -0.032 0.000 1.175 117 A CA 1.994 53.973 52.037 -0.097 0.000 0.628 117 A CB -0.867 18.028 19.000 -0.176 0.000 0.814 117 A HN 0.702 nan 8.150 nan 0.000 0.444 118 E N -0.427 119.756 120.200 -0.030 0.000 2.274 118 E HA 0.142 4.492 4.350 0.000 0.000 0.194 118 E C 1.682 178.307 176.600 0.041 0.000 0.996 118 E CA 0.796 57.197 56.400 0.002 0.000 0.840 118 E CB -0.262 29.439 29.700 0.001 0.000 0.772 118 E HN 0.462 nan 8.360 nan 0.000 0.491 119 A N 1.205 124.072 122.820 0.078 0.000 2.123 119 A HA 0.321 4.641 4.320 0.000 0.000 0.214 119 A C 2.036 179.723 177.584 0.171 0.000 1.152 119 A CA 0.673 52.803 52.037 0.156 0.000 0.728 119 A CB -0.486 18.691 19.000 0.296 0.000 0.814 119 A HN 0.512 nan 8.150 nan 0.000 0.464 120 G N -3.243 105.640 108.800 0.138 0.000 2.153 120 G HA2 -0.286 3.674 3.960 0.000 0.000 0.252 120 G HA3 -0.286 3.674 3.960 0.000 0.000 0.252 120 G C -0.221 174.823 174.900 0.241 0.000 0.994 120 G CA 0.526 45.709 45.100 0.137 0.000 0.698 120 G HN 1.129 nan 8.290 nan 0.000 0.521 121 W N -0.740 120.580 121.300 0.034 0.000 3.624 121 W HA 0.524 5.184 4.660 0.000 0.000 0.312 121 W C -0.102 176.453 176.519 0.061 0.000 1.203 121 W CA 0.105 57.467 57.345 0.027 0.000 1.225 121 W CB 1.155 30.602 29.460 -0.022 0.000 1.321 121 W HN 0.798 nan 8.180 nan 0.000 0.506 122 G N 4.108 112.708 108.800 -0.334 0.000 2.720 122 G HA2 0.727 4.687 3.960 0.000 0.000 0.295 122 G HA3 0.727 4.687 3.960 0.000 0.000 0.295 122 G C -2.026 172.552 174.900 -0.535 0.000 1.437 122 G CA -1.083 43.865 45.100 -0.254 0.000 0.886 122 G HN 0.242 nan 8.290 nan 0.000 0.509 123 R N 0.458 120.770 120.500 -0.312 0.000 2.514 123 R HA 0.550 4.890 4.340 0.000 0.000 0.296 123 R C -1.338 174.883 176.300 -0.131 0.000 1.012 123 R CA -0.664 55.282 56.100 -0.256 0.000 0.897 123 R CB 1.936 32.114 30.300 -0.203 0.000 1.184 123 R HN 0.363 nan 8.270 nan 0.000 0.440 124 V N 4.491 124.305 119.914 -0.166 0.000 2.409 124 V HA 0.421 4.541 4.120 0.000 0.000 0.291 124 V C -0.626 175.266 176.094 -0.336 0.000 1.020 124 V CA -0.860 61.288 62.300 -0.254 0.000 0.848 124 V CB 1.904 33.546 31.823 -0.302 0.000 0.990 124 V HN 0.477 nan 8.190 nan 0.000 0.430 125 L N 6.422 127.469 121.223 -0.294 0.000 2.345 125 L HA 0.670 5.011 4.340 0.000 0.000 0.274 125 L C -0.916 175.869 176.870 -0.143 0.000 0.999 125 L CA 0.104 54.828 54.840 -0.193 0.000 0.849 125 L CB 0.826 42.852 42.059 -0.054 0.000 1.220 125 L HN 0.384 nan 8.230 nan 0.000 0.422 126 F N 4.843 124.816 119.950 0.039 0.000 2.370 126 F HA 0.502 5.029 4.527 0.000 0.000 0.324 126 F C 0.400 176.201 175.800 0.001 0.000 1.116 126 F CA -0.750 57.274 58.000 0.039 0.000 1.123 126 F CB 0.934 39.949 39.000 0.025 0.000 1.238 126 F HN 0.152 nan 8.300 nan 0.000 0.536 127 I N 1.890 122.574 120.570 0.189 0.000 2.355 127 I HA 0.333 4.503 4.170 0.000 0.000 0.288 127 I C 0.622 176.733 176.117 -0.009 0.000 0.999 127 I CA -0.272 61.061 61.300 0.056 0.000 1.163 127 I CB 0.400 38.400 38.000 -0.000 0.000 1.316 127 I HN 0.631 nan 8.210 nan 0.000 0.454 128 G N 4.233 113.022 108.800 -0.019 0.000 2.829 128 G HA2 0.589 4.549 3.960 0.000 0.000 0.173 128 G HA3 0.589 4.549 3.960 0.000 0.000 0.173 128 G C -0.344 174.493 174.900 -0.104 0.000 1.476 128 G CA -0.133 44.910 45.100 -0.094 0.000 1.072 128 G HN 0.598 nan 8.290 nan 0.000 0.577 129 S N -3.294 112.347 115.700 -0.098 0.000 2.643 129 S HA 0.185 4.655 4.470 0.000 0.000 0.266 129 S C 0.894 175.475 174.600 -0.032 0.000 1.130 129 S CA 0.344 58.499 58.200 -0.073 0.000 0.817 129 S CB 0.784 63.950 63.200 -0.056 0.000 1.107 129 S HN 1.413 nan 8.310 nan 0.000 0.471 130 V N 0.727 120.590 119.914 -0.085 0.000 2.759 130 V HA 0.075 4.195 4.120 0.000 0.000 0.256 130 V C 2.037 178.195 176.094 0.105 0.000 1.080 130 V CA 2.248 64.568 62.300 0.034 0.000 1.101 130 V CB -1.947 29.761 31.823 -0.192 0.000 0.698 130 V HN 1.098 nan 8.190 nan 0.000 0.477 131 T N -3.758 110.806 114.554 0.017 0.000 3.215 131 T HA -0.000 4.350 4.350 0.000 0.000 0.254 131 T C 1.390 176.034 174.700 -0.095 0.000 1.149 131 T CA 1.056 63.172 62.100 0.026 0.000 1.042 131 T CB -0.547 68.374 68.868 0.089 0.000 0.966 131 T HN 0.491 nan 8.240 nan 0.000 0.534 132 T N 0.912 115.339 114.554 -0.212 0.000 3.043 132 T HA 0.239 4.589 4.350 0.000 0.000 0.263 132 T C 0.450 174.721 174.700 -0.715 0.000 1.094 132 T CA 0.561 62.346 62.100 -0.524 0.000 1.127 132 T CB -0.216 68.200 68.868 -0.755 0.000 0.905 132 T HN 0.538 nan 8.240 nan 0.000 0.490 133 F N 0.957 120.919 119.950 0.020 0.000 2.767 133 F HA 0.302 4.829 4.527 0.000 0.000 0.323 133 F C 1.237 177.072 175.800 0.059 0.000 1.091 133 F CA -0.499 57.523 58.000 0.036 0.000 1.192 133 F CB 0.416 39.443 39.000 0.044 0.000 1.056 133 F HN 0.046 nan 8.300 nan 0.000 0.571 134 T N -3.214 111.464 114.554 0.206 0.000 2.716 134 T HA 0.725 5.075 4.350 0.000 0.000 0.286 134 T C 0.296 175.075 174.700 0.131 0.000 1.052 134 T CA -0.249 61.961 62.100 0.182 0.000 1.024 134 T CB 1.636 70.658 68.868 0.258 0.000 1.349 134 T HN -0.136 nan 8.240 nan 0.000 0.525 135 A N -0.947 121.952 122.820 0.132 0.000 2.460 135 A HA 0.677 4.997 4.320 0.000 0.000 0.258 135 A C 1.686 179.345 177.584 0.126 0.000 1.300 135 A CA 0.431 52.536 52.037 0.112 0.000 0.913 135 A CB -1.277 17.780 19.000 0.096 0.000 1.031 135 A HN 2.301 nan 8.150 nan 0.000 0.512 136 G N -1.868 107.026 108.800 0.156 0.000 2.176 136 G HA2 0.066 4.026 3.960 0.000 0.000 0.253 136 G HA3 0.066 4.026 3.960 0.000 0.000 0.253 136 G C 1.667 176.668 174.900 0.167 0.000 0.979 136 G CA 0.693 45.887 45.100 0.157 0.000 0.641 136 G HN 2.160 nan 8.290 nan 0.000 0.530 137 G N 0.793 109.694 108.800 0.169 0.000 2.629 137 G HA2 -0.231 3.729 3.960 0.000 0.000 0.313 137 G HA3 -0.231 3.729 3.960 0.000 0.000 0.313 137 G C -0.203 174.757 174.900 0.100 0.000 1.217 137 G CA 1.473 46.660 45.100 0.145 0.000 0.994 137 G HN 1.246 nan 8.290 nan 0.000 0.549 138 P HA 0.226 nan 4.420 nan 0.000 0.242 138 P C 0.244 177.576 177.300 0.054 0.000 1.197 138 P CA 0.842 63.978 63.100 0.060 0.000 0.765 138 P CB -0.035 31.694 31.700 0.048 0.000 0.936 139 V N 3.523 123.475 119.914 0.062 0.000 2.435 139 V HA 0.283 4.403 4.120 0.000 0.000 0.290 139 V C -2.125 173.997 176.094 0.046 0.000 1.030 139 V CA -1.952 60.375 62.300 0.044 0.000 0.881 139 V CB 1.634 33.478 31.823 0.036 0.000 0.983 139 V HN 0.011 nan 8.190 nan 0.000 0.445 140 P HA 0.362 nan 4.420 nan 0.000 0.262 140 P C -0.376 176.957 177.300 0.053 0.000 1.620 140 P CA 0.073 63.204 63.100 0.051 0.000 1.089 140 P CB 0.078 31.805 31.700 0.046 0.000 1.601 141 I N 1.612 122.224 120.570 0.070 0.000 2.956 141 I HA 0.335 4.505 4.170 0.000 0.000 0.311 141 I C -1.842 174.359 176.117 0.140 0.000 1.436 141 I CA -2.674 58.678 61.300 0.086 0.000 0.872 141 I CB 1.644 39.660 38.000 0.027 0.000 2.099 141 I HN -0.041 nan 8.210 nan 0.000 0.624 142 P HA -0.199 nan 4.420 nan 0.000 0.215 142 P C 1.635 179.075 177.300 0.232 0.000 1.153 142 P CA 2.102 65.325 63.100 0.204 0.000 0.853 142 P CB 0.480 32.319 31.700 0.231 0.000 0.788 143 A N -0.820 122.135 122.820 0.225 0.000 1.877 143 A HA -0.210 4.110 4.320 0.000 0.000 0.216 143 A C 2.418 179.923 177.584 -0.130 0.000 1.186 143 A CA 1.400 53.410 52.037 -0.044 0.000 0.620 143 A CB -1.917 17.078 19.000 -0.008 0.000 0.822 143 A HN 0.120 nan 8.150 nan 0.000 0.443 144 Y N 1.163 121.380 120.300 -0.140 0.000 2.145 144 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 144 Y C 2.789 178.562 175.900 -0.213 0.000 1.145 144 Y CA 2.394 60.360 58.100 -0.222 0.000 1.148 144 Y CB -0.683 37.698 38.460 -0.131 0.000 0.981 144 Y HN 0.324 nan 8.280 nan 0.000 0.507 145 T N -0.622 113.966 114.554 0.057 0.000 2.684 145 T HA -0.222 4.129 4.350 0.000 0.000 0.267 145 T C 1.772 176.405 174.700 -0.112 0.000 1.036 145 T CA 2.199 64.290 62.100 -0.015 0.000 1.148 145 T CB -0.698 68.208 68.868 0.064 0.000 0.863 145 T HN 0.414 nan 8.240 nan 0.000 0.436 146 T N 1.923 116.428 114.554 -0.082 0.000 2.684 146 T HA -0.068 4.282 4.350 0.000 0.000 0.267 146 T C 2.381 176.955 174.700 -0.210 0.000 1.036 146 T CA 1.300 63.343 62.100 -0.094 0.000 1.148 146 T CB -0.610 68.242 68.868 -0.028 0.000 0.863 146 T HN 0.448 nan 8.240 nan 0.000 0.436 147 A N 1.729 124.355 122.820 -0.322 0.000 1.877 147 A HA -0.107 4.213 4.320 0.000 0.000 0.216 147 A C 2.269 179.631 177.584 -0.370 0.000 1.186 147 A CA 1.265 53.090 52.037 -0.353 0.000 0.620 147 A CB -0.303 18.456 19.000 -0.402 0.000 0.822 147 A HN 0.203 nan 8.150 nan 0.000 0.443 148 K N -0.329 119.787 120.400 -0.472 0.000 2.283 148 K HA -0.037 4.283 4.320 0.000 0.000 0.202 148 K C 1.852 178.252 176.600 -0.333 0.000 1.048 148 K CA 1.576 57.598 56.287 -0.442 0.000 0.948 148 K CB -0.772 31.405 32.500 -0.539 0.000 0.742 148 K HN 0.531 nan 8.250 nan 0.000 0.458 149 T N 0.799 115.181 114.554 -0.287 0.000 2.937 149 T HA 0.039 4.389 4.350 0.000 0.000 0.260 149 T C 1.934 176.503 174.700 -0.217 0.000 1.051 149 T CA 0.957 62.899 62.100 -0.263 0.000 1.141 149 T CB -0.029 68.724 68.868 -0.190 0.000 0.879 149 T HN 0.240 nan 8.240 nan 0.000 0.459 150 A N 1.614 124.314 122.820 -0.199 0.000 1.940 150 A HA -0.001 4.319 4.320 0.000 0.000 0.219 150 A C 2.216 179.679 177.584 -0.202 0.000 1.176 150 A CA 1.153 53.085 52.037 -0.176 0.000 0.631 150 A CB -0.930 17.965 19.000 -0.174 0.000 0.814 150 A HN 0.476 nan 8.150 nan 0.000 0.446 151 L N -1.031 120.047 121.223 -0.242 0.000 2.187 151 L HA -0.182 4.158 4.340 0.000 0.000 0.213 151 L C 2.478 179.248 176.870 -0.166 0.000 1.100 151 L CA 0.868 55.549 54.840 -0.266 0.000 0.765 151 L CB -0.470 41.429 42.059 -0.268 0.000 0.904 151 L HN 0.466 nan 8.230 nan 0.000 0.437 152 L N 0.061 121.189 121.223 -0.157 0.000 2.093 152 L HA -0.044 4.296 4.340 0.000 0.000 0.208 152 L C 2.315 179.141 176.870 -0.074 0.000 1.085 152 L CA 2.059 56.837 54.840 -0.103 0.000 0.755 152 L CB -1.075 40.890 42.059 -0.157 0.000 0.904 152 L HN 0.100 nan 8.230 nan 0.000 0.435 153 G N -0.549 108.191 108.800 -0.100 0.000 2.402 153 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 153 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 153 G C 1.556 176.403 174.900 -0.088 0.000 1.162 153 G CA 0.840 45.889 45.100 -0.086 0.000 0.777 153 G HN 0.400 nan 8.290 nan 0.000 0.539 154 L N 1.039 122.193 121.223 -0.116 0.000 2.083 154 L HA 0.015 4.355 4.340 0.000 0.000 0.209 154 L C 2.862 179.728 176.870 -0.005 0.000 1.083 154 L CA 2.387 57.162 54.840 -0.109 0.000 0.752 154 L CB -0.918 41.011 42.059 -0.218 0.000 0.899 154 L HN 0.171 nan 8.230 nan 0.000 0.433 155 T N -0.387 114.201 114.554 0.057 0.000 2.684 155 T HA -0.201 4.149 4.350 0.000 0.000 0.267 155 T C 1.996 176.709 174.700 0.021 0.000 1.036 155 T CA 1.863 64.055 62.100 0.155 0.000 1.148 155 T CB -0.170 68.792 68.868 0.156 0.000 0.863 155 T HN 0.365 nan 8.240 nan 0.000 0.436 156 R N 0.920 121.409 120.500 -0.018 0.000 2.081 156 R HA 0.046 4.386 4.340 0.000 0.000 0.235 156 R C 2.839 179.085 176.300 -0.089 0.000 1.131 156 R CA 1.273 57.345 56.100 -0.047 0.000 0.960 156 R CB -0.519 29.756 30.300 -0.041 0.000 0.856 156 R HN 0.354 nan 8.270 nan 0.000 0.436 157 A N 1.303 124.060 122.820 -0.105 0.000 1.883 157 A HA -0.141 4.179 4.320 0.000 0.000 0.217 157 A C 2.178 179.601 177.584 -0.268 0.000 1.186 157 A CA 1.297 53.242 52.037 -0.153 0.000 0.624 157 A CB -0.599 18.317 19.000 -0.140 0.000 0.822 157 A HN 0.181 nan 8.150 nan 0.000 0.444 158 L N -1.040 119.982 121.223 -0.334 0.000 2.156 158 L HA -0.113 4.228 4.340 0.000 0.000 0.208 158 L C 3.061 179.627 176.870 -0.507 0.000 1.095 158 L CA 0.844 55.255 54.840 -0.715 0.000 0.770 158 L CB -0.649 40.981 42.059 -0.716 0.000 0.914 158 L HN 0.444 nan 8.230 nan 0.000 0.439 159 A N 0.421 123.106 122.820 -0.226 0.000 1.902 159 A HA -0.249 4.071 4.320 0.000 0.000 0.217 159 A C 2.438 179.952 177.584 -0.116 0.000 1.181 159 A CA 1.927 53.892 52.037 -0.120 0.000 0.623 159 A CB -0.416 18.534 19.000 -0.083 0.000 0.818 159 A HN 0.315 nan 8.150 nan 0.000 0.443 160 K N -0.376 119.941 120.400 -0.138 0.000 2.026 160 K HA -0.195 4.125 4.320 0.000 0.000 0.208 160 K C 2.088 178.632 176.600 -0.094 0.000 1.048 160 K CA 1.703 57.929 56.287 -0.103 0.000 0.929 160 K CB -0.185 32.257 32.500 -0.096 0.000 0.713 160 K HN 0.617 nan 8.250 nan 0.000 0.439 161 E N -0.857 119.230 120.200 -0.189 0.000 2.106 161 E HA -0.156 4.194 4.350 0.000 0.000 0.192 161 E C 0.859 177.516 176.600 0.096 0.000 0.984 161 E CA 0.922 57.236 56.400 -0.143 0.000 0.806 161 E CB 0.120 29.604 29.700 -0.359 0.000 0.750 161 E HN 0.431 nan 8.360 nan 0.000 0.458 162 W N -0.487 120.799 121.300 -0.023 0.000 3.220 162 W HA 0.439 5.099 4.660 0.000 0.000 0.328 162 W C 1.655 178.143 176.519 -0.053 0.000 1.205 162 W CA -0.129 57.193 57.345 -0.038 0.000 1.773 162 W CB -0.547 28.884 29.460 -0.047 0.000 1.086 162 W HN 0.126 nan 8.180 nan 0.000 0.622 163 A N 1.221 124.114 122.820 0.122 0.000 1.892 163 A HA -0.214 4.106 4.320 0.000 0.000 0.218 163 A C 2.157 179.766 177.584 0.042 0.000 1.188 163 A CA 1.426 53.486 52.037 0.040 0.000 0.631 163 A CB -0.399 18.593 19.000 -0.013 0.000 0.822 163 A HN -0.010 nan 8.150 nan 0.000 0.447 164 R N -0.274 120.260 120.500 0.057 0.000 2.237 164 R HA 0.034 4.374 4.340 0.000 0.000 0.219 164 R C 1.641 177.968 176.300 0.046 0.000 1.080 164 R CA 0.701 56.830 56.100 0.048 0.000 0.995 164 R CB -0.834 29.496 30.300 0.049 0.000 0.875 164 R HN 0.627 nan 8.270 nan 0.000 0.462 165 L N -0.704 120.551 121.223 0.054 0.000 2.554 165 L HA 0.134 4.474 4.340 0.000 0.000 0.226 165 L C 1.148 178.022 176.870 0.007 0.000 1.137 165 L CA 0.672 55.523 54.840 0.019 0.000 0.863 165 L CB -0.128 41.920 42.059 -0.019 0.000 0.985 165 L HN 0.344 nan 8.230 nan 0.000 0.451 166 G N 0.741 109.545 108.800 0.006 0.000 2.141 166 G HA2 -0.238 3.722 3.960 0.000 0.000 0.231 166 G HA3 -0.238 3.722 3.960 0.000 0.000 0.231 166 G C 0.115 174.939 174.900 -0.127 0.000 0.984 166 G CA -0.360 44.724 45.100 -0.026 0.000 0.660 166 G HN 0.253 nan 8.290 nan 0.000 0.525 167 I N 1.243 121.767 120.570 -0.077 0.000 2.392 167 I HA 0.549 4.719 4.170 0.000 0.000 0.295 167 I C 0.244 176.312 176.117 -0.083 0.000 0.985 167 I CA -0.987 60.250 61.300 -0.104 0.000 1.221 167 I CB 1.234 39.241 38.000 0.011 0.000 1.366 167 I HN -0.108 nan 8.210 nan 0.000 0.467 168 R N 5.458 125.856 120.500 -0.170 0.000 2.445 168 R HA 0.649 4.989 4.340 0.000 0.000 0.308 168 R C -1.165 175.069 176.300 -0.110 0.000 0.961 168 R CA -0.894 55.124 56.100 -0.138 0.000 0.862 168 R CB 1.987 32.175 30.300 -0.186 0.000 1.144 168 R HN 0.318 nan 8.270 nan 0.000 0.447 169 V N 3.957 123.823 119.914 -0.080 0.000 2.444 169 V HA 0.463 4.583 4.120 0.000 0.000 0.294 169 V C -0.219 175.829 176.094 -0.078 0.000 1.022 169 V CA -0.849 61.389 62.300 -0.104 0.000 0.850 169 V CB 1.702 33.484 31.823 -0.068 0.000 0.992 169 V HN 0.669 nan 8.190 nan 0.000 0.426 170 N N 2.957 121.603 118.700 -0.090 0.000 2.571 170 N HA 0.636 5.376 4.740 0.000 0.000 0.273 170 N C -1.615 173.912 175.510 0.029 0.000 1.340 170 N CA -0.628 52.411 53.050 -0.018 0.000 0.789 170 N CB 2.977 41.452 38.487 -0.019 0.000 1.514 170 N HN 0.517 nan 8.380 nan 0.000 0.499 171 L N 1.780 123.047 121.223 0.074 0.000 2.345 171 L HA 0.450 4.790 4.340 0.000 0.000 0.274 171 L C -1.295 175.625 176.870 0.082 0.000 0.999 171 L CA -0.681 54.224 54.840 0.109 0.000 0.849 171 L CB 0.923 43.047 42.059 0.108 0.000 1.220 171 L HN 0.432 nan 8.230 nan 0.000 0.422 172 L N 5.828 127.092 121.223 0.068 0.000 2.313 172 L HA 0.408 4.748 4.340 0.000 0.000 0.282 172 L C -0.764 176.138 176.870 0.053 0.000 1.092 172 L CA 0.360 55.233 54.840 0.054 0.000 0.831 172 L CB 0.605 42.686 42.059 0.037 0.000 1.159 172 L HN 0.758 nan 8.230 nan 0.000 0.442 173 C N 7.383 126.725 119.300 0.070 0.000 2.250 173 C HA 0.461 4.921 4.460 0.000 0.000 0.319 173 C C -2.162 172.846 174.990 0.031 0.000 1.124 173 C CA -1.292 57.767 59.018 0.068 0.000 1.527 173 C CB 0.194 28.045 27.740 0.185 0.000 2.001 173 C HN 0.691 nan 8.230 nan 0.000 0.435 174 P HA 0.294 nan 4.420 nan 0.000 0.274 174 P C 0.522 177.740 177.300 -0.137 0.000 1.237 174 P CA 0.429 63.501 63.100 -0.048 0.000 0.793 174 P CB 0.798 32.476 31.700 -0.037 0.000 0.977 175 G N 0.271 108.964 108.800 -0.178 0.000 3.086 175 G HA2 0.175 4.135 3.960 0.000 0.000 0.159 175 G HA3 0.175 4.135 3.960 0.000 0.000 0.159 175 G C -0.964 173.560 174.900 -0.626 0.000 1.654 175 G CA -0.152 44.727 45.100 -0.368 0.000 1.078 175 G HN 0.389 nan 8.290 nan 0.000 0.558 176 Y N 0.011 119.957 120.300 -0.589 0.000 2.383 176 Y HA 0.470 5.020 4.550 0.000 0.000 0.344 176 Y C 0.229 175.879 175.900 -0.416 0.000 0.986 176 Y CA -0.301 57.251 58.100 -0.913 0.000 1.175 176 Y CB 1.429 38.667 38.460 -2.037 0.000 1.152 176 Y HN 0.041 nan 8.280 nan 0.000 0.511 177 V N 3.280 123.240 119.914 0.077 0.000 2.667 177 V HA 0.281 4.401 4.120 0.000 0.000 0.308 177 V C -0.262 176.131 176.094 0.498 0.000 1.048 177 V CA -1.479 60.990 62.300 0.281 0.000 0.928 177 V CB 1.863 33.776 31.823 0.149 0.000 1.004 177 V HN 0.618 nan 8.190 nan 0.000 0.444 178 E N 3.093 123.526 120.200 0.389 0.000 2.070 178 E HA 0.450 4.800 4.350 0.000 0.000 0.282 178 E C -0.076 176.635 176.600 0.184 0.000 1.104 178 E CA -0.074 56.487 56.400 0.268 0.000 0.876 178 E CB 0.707 30.509 29.700 0.171 0.000 1.055 178 E HN 0.894 nan 8.360 nan 0.000 0.401 179 T N -0.765 113.900 114.554 0.183 0.000 2.821 179 T HA 0.136 4.486 4.350 0.000 0.000 0.306 179 T C 0.749 175.532 174.700 0.138 0.000 1.313 179 T CA -0.932 61.263 62.100 0.159 0.000 1.012 179 T CB 1.592 70.586 68.868 0.210 0.000 1.298 179 T HN 0.280 nan 8.240 nan 0.000 0.502 180 E N 0.378 120.652 120.200 0.123 0.000 2.118 180 E HA -0.105 4.245 4.350 0.000 0.000 0.195 180 E C 1.439 178.121 176.600 0.138 0.000 0.992 180 E CA 1.554 58.013 56.400 0.098 0.000 0.804 180 E CB -0.489 29.265 29.700 0.089 0.000 0.741 180 E HN 0.616 nan 8.360 nan 0.000 0.458 181 F N 0.978 120.952 119.950 0.040 0.000 2.161 181 F HA -0.149 4.378 4.527 0.000 0.000 0.300 181 F C 2.105 177.935 175.800 0.051 0.000 1.089 181 F CA 2.129 60.153 58.000 0.040 0.000 1.282 181 F CB -0.613 38.415 39.000 0.046 0.000 1.010 181 F HN 0.190 nan 8.300 nan 0.000 0.485 182 T N -2.072 112.494 114.554 0.021 0.000 3.086 182 T HA 0.043 4.393 4.350 0.000 0.000 0.250 182 T C 1.796 176.487 174.700 -0.016 0.000 1.074 182 T CA 0.376 62.468 62.100 -0.013 0.000 0.988 182 T CB -0.471 68.590 68.868 0.323 0.000 0.988 182 T HN 0.193 nan 8.240 nan 0.000 0.530 183 L N 2.521 123.721 121.223 -0.038 0.000 2.043 183 L HA 0.093 4.433 4.340 0.000 0.000 0.212 183 L C -0.891 175.924 176.870 -0.092 0.000 1.075 183 L CA 1.669 56.464 54.840 -0.074 0.000 0.752 183 L CB -1.291 40.739 42.059 -0.049 0.000 0.891 183 L HN 0.162 nan 8.230 nan 0.000 0.432 184 P HA -0.167 nan 4.420 nan 0.000 0.218 184 P C 2.038 179.303 177.300 -0.058 0.000 1.148 184 P CA 1.321 64.374 63.100 -0.078 0.000 0.822 184 P CB 0.039 31.683 31.700 -0.093 0.000 0.784 185 L N -1.238 119.963 121.223 -0.036 0.000 2.049 185 L HA -0.067 4.273 4.340 0.000 0.000 0.203 185 L C 2.621 179.492 176.870 0.003 0.000 1.074 185 L CA 1.383 56.251 54.840 0.046 0.000 0.749 185 L CB -0.654 41.531 42.059 0.211 0.000 0.907 185 L HN -0.095 nan 8.230 nan 0.000 0.439 186 R N 0.524 120.927 120.500 -0.161 0.000 2.096 186 R HA -0.195 4.145 4.340 0.000 0.000 0.235 186 R C 2.238 178.348 176.300 -0.317 0.000 1.127 186 R CA 1.644 57.525 56.100 -0.365 0.000 0.968 186 R CB -0.402 29.538 30.300 -0.600 0.000 0.861 186 R HN 0.600 nan 8.270 nan 0.000 0.440 187 Q N 0.482 120.150 119.800 -0.220 0.000 2.297 187 Q HA -0.052 4.288 4.340 0.000 0.000 0.204 187 Q C 0.395 176.312 176.000 -0.138 0.000 0.962 187 Q CA 0.725 56.411 55.803 -0.194 0.000 0.879 187 Q CB -0.134 28.523 28.738 -0.136 0.000 0.947 187 Q HN 0.006 nan 8.270 nan 0.000 0.462 188 N N 1.750 120.402 118.700 -0.080 0.000 2.500 188 N HA 0.168 4.908 4.740 0.000 0.000 0.236 188 N C -2.128 173.389 175.510 0.010 0.000 1.022 188 N CA -2.271 50.759 53.050 -0.033 0.000 0.935 188 N CB 1.580 40.059 38.487 -0.013 0.000 1.147 188 N HN -0.107 nan 8.380 nan 0.000 0.512 189 P HA -0.201 nan 4.420 nan 0.000 0.217 189 P C 0.815 178.158 177.300 0.072 0.000 1.151 189 P CA 1.407 64.538 63.100 0.051 0.000 0.849 189 P CB 0.203 31.912 31.700 0.015 0.000 0.787 190 E N -0.691 119.534 120.200 0.042 0.000 2.333 190 E HA -0.135 4.215 4.350 0.000 0.000 0.198 190 E C 1.578 178.206 176.600 0.046 0.000 1.007 190 E CA 0.963 57.386 56.400 0.038 0.000 0.845 190 E CB -0.782 28.933 29.700 0.025 0.000 0.766 190 E HN 0.283 nan 8.360 nan 0.000 0.507 191 L N -1.019 120.242 121.223 0.063 0.000 2.435 191 L HA 0.072 4.412 4.340 0.000 0.000 0.195 191 L C 2.456 179.379 176.870 0.090 0.000 1.072 191 L CA 0.317 55.197 54.840 0.067 0.000 0.833 191 L CB -0.556 41.544 42.059 0.070 0.000 1.081 191 L HN 0.026 nan 8.230 nan 0.000 0.485 192 Y N 1.713 122.013 120.300 0.001 0.000 2.128 192 Y HA -0.265 4.285 4.550 0.000 0.000 0.284 192 Y C 2.634 178.555 175.900 0.036 0.000 1.154 192 Y CA 1.776 59.884 58.100 0.014 0.000 1.149 192 Y CB 0.072 38.457 38.460 -0.126 0.000 0.976 192 Y HN 0.114 nan 8.280 nan 0.000 0.505 193 E N 0.025 120.311 120.200 0.143 0.000 2.038 193 E HA -0.175 4.175 4.350 0.000 0.000 0.195 193 E C -0.075 176.496 176.600 -0.048 0.000 1.000 193 E CA 1.856 58.288 56.400 0.055 0.000 0.803 193 E CB -1.974 27.786 29.700 0.100 0.000 0.750 193 E HN 0.436 nan 8.360 nan 0.000 0.448 194 P HA -0.071 nan 4.420 nan 0.000 0.217 194 P C 1.629 178.887 177.300 -0.071 0.000 1.150 194 P CA 0.984 64.067 63.100 -0.028 0.000 0.832 194 P CB -0.028 31.674 31.700 0.005 0.000 0.787 195 I N -1.233 119.256 120.570 -0.135 0.000 2.193 195 I HA -0.191 3.979 4.170 0.000 0.000 0.240 195 I C 1.914 177.861 176.117 -0.283 0.000 1.084 195 I CA 1.578 62.724 61.300 -0.257 0.000 1.365 195 I CB -1.050 36.624 38.000 -0.544 0.000 1.064 195 I HN -0.045 nan 8.210 nan 0.000 0.410 196 T N 0.922 115.279 114.554 -0.328 0.000 2.881 196 T HA -0.101 4.249 4.350 0.000 0.000 0.270 196 T C 1.915 176.496 174.700 -0.200 0.000 1.068 196 T CA 1.183 63.113 62.100 -0.283 0.000 1.131 196 T CB -0.261 68.316 68.868 -0.485 0.000 0.871 196 T HN 0.453 nan 8.240 nan 0.000 0.479 197 A N 1.501 124.211 122.820 -0.184 0.000 2.121 197 A HA -0.026 4.294 4.320 0.000 0.000 0.218 197 A C 2.211 179.548 177.584 -0.412 0.000 1.154 197 A CA 0.920 52.850 52.037 -0.179 0.000 0.679 197 A CB -0.313 18.632 19.000 -0.092 0.000 0.795 197 A HN 0.420 nan 8.150 nan 0.000 0.458 198 R N -0.874 119.345 120.500 -0.469 0.000 2.334 198 R HA 0.336 4.676 4.340 0.000 0.000 0.216 198 R C -0.526 175.409 176.300 -0.608 0.000 0.905 198 R CA -0.020 55.510 56.100 -0.951 0.000 1.064 198 R CB 0.232 30.231 30.300 -0.501 0.000 1.046 198 R HN 0.413 nan 8.270 nan 0.000 0.508 199 I N 2.033 122.446 120.570 -0.261 0.000 2.291 199 I HA 0.172 4.342 4.170 0.000 0.000 0.290 199 I C -1.737 174.326 176.117 -0.090 0.000 1.050 199 I CA -2.338 58.922 61.300 -0.066 0.000 1.245 199 I CB 1.635 39.614 38.000 -0.034 0.000 1.405 199 I HN -0.240 nan 8.210 nan 0.000 0.478 200 P HA -0.174 nan 4.420 nan 0.000 0.217 200 P C 1.630 178.949 177.300 0.031 0.000 1.151 200 P CA 1.594 64.710 63.100 0.026 0.000 0.849 200 P CB 0.154 31.902 31.700 0.080 0.000 0.787 201 M N -2.597 117.024 119.600 0.036 0.000 2.630 201 M HA 0.064 4.544 4.480 0.000 0.000 0.254 201 M C 1.252 177.583 176.300 0.051 0.000 1.092 201 M CA 1.172 56.499 55.300 0.046 0.000 1.087 201 M CB -0.744 31.887 32.600 0.052 0.000 1.453 201 M HN 0.068 nan 8.290 nan 0.000 0.509 202 G N 2.526 111.349 108.800 0.038 0.000 2.166 202 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 202 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 202 G C 0.104 175.069 174.900 0.109 0.000 0.986 202 G CA 0.852 45.982 45.100 0.051 0.000 0.683 202 G HN 0.601 nan 8.290 nan 0.000 0.527 203 R N -2.524 118.062 120.500 0.143 0.000 2.710 203 R HA 0.603 4.943 4.340 0.000 0.000 0.270 203 R C -0.863 175.632 176.300 0.325 0.000 1.021 203 R CA -1.349 54.903 56.100 0.254 0.000 0.889 203 R CB 0.708 31.120 30.300 0.187 0.000 1.243 203 R HN 0.072 nan 8.270 nan 0.000 0.464 204 W N 0.887 122.236 121.300 0.081 0.000 2.183 204 W HA 0.619 5.279 4.660 0.000 0.000 0.348 204 W C 0.415 176.982 176.519 0.080 0.000 1.257 204 W CA -0.074 57.325 57.345 0.092 0.000 1.324 204 W CB 0.928 30.469 29.460 0.135 0.000 1.144 204 W HN 0.788 nan 8.180 nan 0.000 0.622 205 A N 2.613 125.588 122.820 0.258 0.000 2.286 205 A HA 0.704 5.024 4.320 0.000 0.000 0.286 205 A C 0.009 177.694 177.584 0.170 0.000 1.097 205 A CA -0.710 51.424 52.037 0.163 0.000 0.821 205 A CB 0.459 19.512 19.000 0.088 0.000 1.076 205 A HN 0.516 nan 8.150 nan 0.000 0.490 206 R N 0.959 121.530 120.500 0.118 0.000 2.404 206 R HA 0.296 4.636 4.340 0.000 0.000 0.291 206 R C -2.088 174.261 176.300 0.082 0.000 1.025 206 R CA -2.217 53.943 56.100 0.099 0.000 0.991 206 R CB 0.335 30.679 30.300 0.074 0.000 1.053 206 R HN 0.410 nan 8.270 nan 0.000 0.479 207 P HA -0.218 nan 4.420 nan 0.000 0.217 207 P C 1.052 178.377 177.300 0.042 0.000 1.151 207 P CA 1.100 64.237 63.100 0.061 0.000 0.849 207 P CB 0.323 32.057 31.700 0.058 0.000 0.787 208 E N 0.423 120.646 120.200 0.039 0.000 2.153 208 E HA -0.232 4.118 4.350 0.000 0.000 0.194 208 E C 1.655 178.271 176.600 0.026 0.000 0.988 208 E CA 1.358 57.774 56.400 0.027 0.000 0.811 208 E CB -0.265 29.450 29.700 0.025 0.000 0.746 208 E HN 0.362 nan 8.360 nan 0.000 0.466 209 E N -0.131 120.090 120.200 0.035 0.000 2.150 209 E HA -0.135 4.215 4.350 0.000 0.000 0.193 209 E C 2.059 178.676 176.600 0.028 0.000 0.985 209 E CA 0.645 57.065 56.400 0.033 0.000 0.814 209 E CB 0.077 29.803 29.700 0.043 0.000 0.752 209 E HN 0.281 nan 8.360 nan 0.000 0.466 210 I N 0.832 121.419 120.570 0.029 0.000 2.333 210 I HA -0.107 4.063 4.170 0.000 0.000 0.246 210 I C 2.456 178.583 176.117 0.017 0.000 1.106 210 I CA 0.782 62.096 61.300 0.022 0.000 1.411 210 I CB -1.362 36.651 38.000 0.023 0.000 1.082 210 I HN -0.016 nan 8.210 nan 0.000 0.420 211 A N 1.139 123.967 122.820 0.015 0.000 2.024 211 A HA -0.207 4.113 4.320 0.000 0.000 0.220 211 A C 2.424 180.007 177.584 -0.001 0.000 1.164 211 A CA 1.244 53.285 52.037 0.006 0.000 0.643 211 A CB -0.588 18.414 19.000 0.003 0.000 0.806 211 A HN 0.350 nan 8.150 nan 0.000 0.451 212 R N -0.740 119.762 120.500 0.003 0.000 2.091 212 R HA -0.113 4.227 4.340 0.000 0.000 0.238 212 R C 1.928 178.230 176.300 0.003 0.000 1.136 212 R CA 1.639 57.739 56.100 0.000 0.000 0.959 212 R CB -0.551 29.753 30.300 0.008 0.000 0.856 212 R HN 0.422 nan 8.270 nan 0.000 0.437 213 V N 0.710 120.630 119.914 0.010 0.000 2.488 213 V HA -0.117 4.003 4.120 0.000 0.000 0.246 213 V C 2.410 178.512 176.094 0.014 0.000 1.046 213 V CA 1.611 63.919 62.300 0.014 0.000 1.053 213 V CB -0.555 31.279 31.823 0.019 0.000 0.679 213 V HN 0.369 nan 8.190 nan 0.000 0.458 214 A N 0.497 123.324 122.820 0.010 0.000 1.908 214 A HA -0.162 4.158 4.320 0.000 0.000 0.218 214 A C 2.449 180.037 177.584 0.007 0.000 1.181 214 A CA 2.179 54.222 52.037 0.011 0.000 0.627 214 A CB -0.798 18.208 19.000 0.009 0.000 0.818 214 A HN 0.562 nan 8.150 nan 0.000 0.445 215 A N -0.596 122.216 122.820 -0.013 0.000 1.908 215 A HA -0.035 4.285 4.320 0.000 0.000 0.218 215 A C 2.238 179.821 177.584 -0.001 0.000 1.181 215 A CA 1.863 53.875 52.037 -0.042 0.000 0.627 215 A CB -0.979 17.977 19.000 -0.074 0.000 0.818 215 A HN 0.416 nan 8.150 nan 0.000 0.445 216 V N 0.128 120.051 119.914 0.014 0.000 2.343 216 V HA -0.244 3.876 4.120 0.000 0.000 0.247 216 V C 2.387 178.514 176.094 0.055 0.000 1.051 216 V CA 1.943 64.265 62.300 0.038 0.000 1.036 216 V CB -0.701 31.140 31.823 0.031 0.000 0.654 216 V HN 0.585 nan 8.190 nan 0.000 0.451 217 L N -1.128 120.119 121.223 0.039 0.000 2.551 217 L HA -0.084 4.256 4.340 0.000 0.000 0.228 217 L C 1.660 178.553 176.870 0.038 0.000 1.153 217 L CA 0.445 55.302 54.840 0.028 0.000 0.851 217 L CB -0.417 41.650 42.059 0.013 0.000 0.959 217 L HN 0.389 nan 8.230 nan 0.000 0.451 218 C N -0.230 119.124 119.300 0.090 0.000 2.884 218 C HA 0.463 4.923 4.460 0.000 0.000 0.287 218 C C 1.304 176.521 174.990 0.378 0.000 1.310 218 C CA -0.514 58.614 59.018 0.185 0.000 1.725 218 C CB -0.823 27.034 27.740 0.194 0.000 2.060 218 C HN 0.520 nan 8.230 nan 0.000 0.618 219 G N -0.344 108.635 108.800 0.297 0.000 3.211 219 G HA2 0.357 4.317 3.960 0.000 0.000 0.262 219 G HA3 0.357 4.317 3.960 0.000 0.000 0.262 219 G C -0.221 174.910 174.900 0.385 0.000 1.352 219 G CA -0.051 45.305 45.100 0.426 0.000 1.004 219 G HN 0.059 nan 8.290 nan 0.000 0.559 220 D N -0.342 120.277 120.400 0.367 0.000 2.350 220 D HA -0.039 4.601 4.640 0.000 0.000 0.216 220 D C 1.987 178.397 176.300 0.183 0.000 0.968 220 D CA 0.717 54.898 54.000 0.302 0.000 0.894 220 D CB 0.263 41.195 40.800 0.221 0.000 0.909 220 D HN 0.493 nan 8.370 nan 0.000 0.520 221 E N 0.462 120.749 120.200 0.145 0.000 2.265 221 E HA -0.038 4.312 4.350 0.000 0.000 0.196 221 E C 1.506 178.162 176.600 0.092 0.000 0.996 221 E CA 0.915 57.375 56.400 0.101 0.000 0.832 221 E CB -0.036 29.712 29.700 0.079 0.000 0.756 221 E HN 0.179 nan 8.360 nan 0.000 0.491 222 A N 0.607 123.480 122.820 0.088 0.000 2.462 222 A HA 0.100 4.420 4.320 0.000 0.000 0.261 222 A C 1.523 179.130 177.584 0.039 0.000 1.323 222 A CA -0.043 52.023 52.037 0.049 0.000 0.913 222 A CB -0.101 18.904 19.000 0.010 0.000 1.028 222 A HN 0.025 nan 8.150 nan 0.000 0.511 223 E N -0.401 119.854 120.200 0.092 0.000 2.130 223 E HA -0.220 4.130 4.350 0.000 0.000 0.196 223 E C 0.669 177.354 176.600 0.142 0.000 0.998 223 E CA 1.636 58.099 56.400 0.105 0.000 0.806 223 E CB -0.331 29.460 29.700 0.152 0.000 0.738 223 E HN 0.642 nan 8.360 nan 0.000 0.459 224 Y N -0.488 119.815 120.300 0.006 0.000 2.660 224 Y HA 0.377 4.928 4.550 0.000 0.000 0.254 224 Y C -0.547 175.352 175.900 -0.002 0.000 1.176 224 Y CA -0.432 57.670 58.100 0.003 0.000 1.195 224 Y CB 0.538 39.005 38.460 0.011 0.000 1.190 224 Y HN -0.038 nan 8.280 nan 0.000 0.535 225 L N 1.274 122.497 121.223 -0.001 0.000 2.294 225 L HA 0.580 4.920 4.340 0.000 0.000 0.283 225 L C -0.744 176.081 176.870 -0.076 0.000 1.015 225 L CA -0.085 54.736 54.840 -0.032 0.000 0.831 225 L CB 1.229 43.299 42.059 0.017 0.000 1.217 225 L HN 0.069 nan 8.230 nan 0.000 0.420 226 T N 2.021 116.512 114.554 -0.105 0.000 2.885 226 T HA 0.532 4.882 4.350 0.000 0.000 0.322 226 T C 0.296 174.951 174.700 -0.076 0.000 1.387 226 T CA 0.350 62.394 62.100 -0.094 0.000 1.041 226 T CB 1.524 70.322 68.868 -0.118 0.000 1.287 226 T HN 0.883 nan 8.240 nan 0.000 0.491 227 G N 2.479 111.248 108.800 -0.052 0.000 2.160 227 G HA2 -0.154 3.806 3.960 0.000 0.000 0.251 227 G HA3 -0.154 3.806 3.960 0.000 0.000 0.251 227 G C -0.152 174.744 174.900 -0.007 0.000 1.008 227 G CA 0.280 45.359 45.100 -0.034 0.000 0.724 227 G HN 0.704 nan 8.290 nan 0.000 0.514 228 Q N -0.742 119.061 119.800 0.005 0.000 2.399 228 Q HA 0.774 5.114 4.340 0.000 0.000 0.276 228 Q C 0.024 176.062 176.000 0.062 0.000 1.098 228 Q CA -0.044 55.778 55.803 0.032 0.000 0.827 228 Q CB 2.134 30.884 28.738 0.021 0.000 1.386 228 Q HN 0.860 nan 8.270 nan 0.000 0.443 229 A N 1.046 123.930 122.820 0.106 0.000 2.305 229 A HA 0.666 4.986 4.320 0.000 0.000 0.322 229 A C -0.704 176.956 177.584 0.127 0.000 1.187 229 A CA -0.517 51.614 52.037 0.157 0.000 0.825 229 A CB 0.874 20.064 19.000 0.317 0.000 1.164 229 A HN 0.359 nan 8.150 nan 0.000 0.498 230 V N 2.255 122.231 119.914 0.104 0.000 2.376 230 V HA 0.572 4.692 4.120 0.000 0.000 0.287 230 V C 0.422 176.560 176.094 0.074 0.000 1.015 230 V CA -0.396 61.943 62.300 0.066 0.000 0.834 230 V CB 1.178 33.028 31.823 0.044 0.000 1.001 230 V HN 1.139 nan 8.190 nan 0.000 0.428 231 A N 4.865 127.717 122.820 0.054 0.000 2.289 231 A HA 0.732 5.052 4.320 0.000 0.000 0.298 231 A C -0.343 177.259 177.584 0.029 0.000 1.208 231 A CA -0.351 51.719 52.037 0.055 0.000 0.845 231 A CB 0.869 19.880 19.000 0.019 0.000 1.125 231 A HN 0.738 nan 8.150 nan 0.000 0.517 232 V N 4.105 124.036 119.914 0.029 0.000 2.276 232 V HA 0.276 4.397 4.120 0.000 0.000 0.268 232 V C -0.556 175.544 176.094 0.009 0.000 1.032 232 V CA -0.201 62.111 62.300 0.020 0.000 0.810 232 V CB 0.622 32.456 31.823 0.018 0.000 1.060 232 V HN 0.992 nan 8.190 nan 0.000 0.446 233 D N 1.849 122.263 120.400 0.024 0.000 2.620 233 D HA 0.205 4.845 4.640 0.000 0.000 0.260 233 D C 1.321 177.656 176.300 0.058 0.000 1.367 233 D CA 0.211 54.225 54.000 0.024 0.000 0.805 233 D CB 0.521 41.363 40.800 0.069 0.000 1.096 233 D HN 0.616 nan 8.370 nan 0.000 0.488 234 G N 0.188 109.017 108.800 0.048 0.000 2.187 234 G HA2 -0.103 3.857 3.960 0.000 0.000 0.261 234 G HA3 -0.103 3.857 3.960 0.000 0.000 0.261 234 G C 1.243 176.185 174.900 0.071 0.000 1.000 234 G CA 0.734 45.867 45.100 0.054 0.000 0.718 234 G HN 1.512 nan 8.290 nan 0.000 0.519 235 G N -1.867 106.983 108.800 0.084 0.000 2.176 235 G HA2 -0.161 3.799 3.960 0.000 0.000 0.232 235 G HA3 -0.161 3.799 3.960 0.000 0.000 0.232 235 G C 1.003 175.973 174.900 0.117 0.000 0.986 235 G CA 0.964 46.115 45.100 0.084 0.000 0.643 235 G HN 1.421 nan 8.290 nan 0.000 0.522 236 F N 1.224 121.175 119.950 0.001 0.000 2.043 236 F HA -0.067 4.460 4.527 0.000 0.000 0.297 236 F C 2.539 178.376 175.800 0.063 0.000 1.118 236 F CA 2.612 60.618 58.000 0.011 0.000 1.202 236 F CB -0.348 38.672 39.000 0.034 0.000 0.965 236 F HN 0.200 nan 8.300 nan 0.000 0.482 237 L N -0.345 120.937 121.223 0.098 0.000 2.131 237 L HA -0.181 4.159 4.340 0.000 0.000 0.210 237 L C 2.670 179.488 176.870 -0.086 0.000 1.092 237 L CA 1.059 55.879 54.840 -0.033 0.000 0.759 237 L CB -1.076 40.990 42.059 0.011 0.000 0.903 237 L HN 0.295 nan 8.230 nan 0.000 0.435 238 A N -1.073 121.724 122.820 -0.039 0.000 2.016 238 A HA -0.152 4.168 4.320 0.000 0.000 0.217 238 A C 1.188 178.761 177.584 -0.019 0.000 1.162 238 A CA 0.145 52.161 52.037 -0.035 0.000 0.662 238 A CB -0.510 18.481 19.000 -0.014 0.000 0.812 238 A HN 0.312 nan 8.150 nan 0.000 0.450 239 Y N 0.000 120.209 120.300 -0.152 0.000 2.660 239 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 239 Y CA 0.000 58.010 58.100 -0.150 0.000 1.940 239 Y CB 0.000 38.328 38.460 -0.219 0.000 1.050 239 Y HN 0.000 nan 8.280 nan 0.000 0.758