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 3pnw_1_M DATA FIRST_RESID 2 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSVS SAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASSLYSGVPS RFSGSRSGTD FTLTISSLQP EDFATYYcQQ HGPFYWLFTF DATA SEQUENCE GQGTKVEIKR TVAAPSVFIF PPSDSQLKSG TASVVcLLNN FYPREAKVQW DATA SEQUENCE KVDNALQSGN SQESVTEQDS KDSTYSLSST LTLSKADYEK HKVYAcEVTH DATA SEQUENCE QGLSSPVTKS FNRG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.263 176.300 -0.062 0.000 2.045 2 D CA 0.000 53.950 54.000 -0.083 0.000 0.868 2 D CB 0.000 40.769 40.800 -0.052 0.000 0.688 3 I N 0.706 121.243 120.570 -0.054 0.000 2.488 3 I HA 0.612 4.783 4.170 0.002 0.000 0.299 3 I C 0.079 176.189 176.117 -0.011 0.000 0.984 3 I CA -0.788 60.494 61.300 -0.030 0.000 1.250 3 I CB 2.024 39.999 38.000 -0.041 0.000 1.389 3 I HN 0.436 nan 8.210 nan 0.000 0.488 4 Q N 4.304 124.107 119.800 0.005 0.000 2.387 4 Q HA 0.676 5.017 4.340 0.002 0.000 0.273 4 Q C -1.101 174.916 176.000 0.028 0.000 1.089 4 Q CA -0.626 55.190 55.803 0.021 0.000 0.824 4 Q CB 2.563 31.318 28.738 0.028 0.000 1.367 4 Q HN 0.453 nan 8.270 nan 0.000 0.443 5 M N 0.871 120.495 119.600 0.041 0.000 2.106 5 M HA 0.385 4.867 4.480 0.002 0.000 0.288 5 M C -1.361 174.985 176.300 0.076 0.000 0.941 5 M CA -0.036 55.292 55.300 0.048 0.000 0.934 5 M CB 1.872 34.483 32.600 0.019 0.000 1.551 5 M HN 0.495 nan 8.290 nan 0.000 0.437 6 T N 4.356 118.961 114.554 0.085 0.000 2.794 6 T HA 0.285 4.636 4.350 0.002 0.000 0.304 6 T C -0.503 174.270 174.700 0.122 0.000 0.973 6 T CA -0.218 61.940 62.100 0.096 0.000 0.972 6 T CB 0.096 69.014 68.868 0.083 0.000 0.952 6 T HN 0.664 nan 8.240 nan 0.000 0.509 7 Q N 3.062 122.943 119.800 0.135 0.000 2.256 7 Q HA 0.520 4.861 4.340 0.002 0.000 0.254 7 Q C -0.539 175.552 176.000 0.151 0.000 0.916 7 Q CA -0.540 55.368 55.803 0.175 0.000 0.932 7 Q CB 0.599 29.456 28.738 0.198 0.000 1.207 7 Q HN 0.716 nan 8.270 nan 0.000 0.426 8 S N 3.618 119.413 115.700 0.159 0.000 2.564 8 S HA 0.730 5.201 4.470 0.002 0.000 0.274 8 S C -2.806 171.856 174.600 0.104 0.000 1.124 8 S CA -1.383 56.886 58.200 0.115 0.000 0.869 8 S CB 1.873 65.128 63.200 0.091 0.000 1.105 8 S HN 0.533 nan 8.310 nan 0.000 0.472 9 P HA 0.288 nan 4.420 nan 0.000 0.277 9 P C 0.870 178.217 177.300 0.079 0.000 1.271 9 P CA -0.532 62.610 63.100 0.069 0.000 0.795 9 P CB 0.630 32.363 31.700 0.054 0.000 1.101 10 S N -1.451 114.291 115.700 0.071 0.000 2.461 10 S HA 0.063 4.534 4.470 0.002 0.000 0.228 10 S C 0.706 175.347 174.600 0.068 0.000 1.005 10 S CA 0.501 58.742 58.200 0.069 0.000 0.942 10 S CB -0.765 62.472 63.200 0.063 0.000 0.776 10 S HN 0.715 nan 8.310 nan 0.000 0.514 11 S N 0.065 115.808 115.700 0.072 0.000 2.537 11 S HA 0.725 5.196 4.470 0.002 0.000 0.270 11 S C -1.430 173.223 174.600 0.088 0.000 1.142 11 S CA -0.950 57.301 58.200 0.084 0.000 0.870 11 S CB 1.656 64.902 63.200 0.077 0.000 1.112 11 S HN 0.609 nan 8.310 nan 0.000 0.466 12 L N 1.102 122.393 121.223 0.113 0.000 2.431 12 L HA 0.861 5.202 4.340 0.002 0.000 0.266 12 L C -0.904 176.066 176.870 0.166 0.000 0.978 12 L CA -0.087 54.822 54.840 0.115 0.000 0.822 12 L CB 2.307 44.419 42.059 0.089 0.000 1.310 12 L HN 0.866 nan 8.230 nan 0.000 0.409 13 S N 3.464 119.259 115.700 0.159 0.000 2.520 13 S HA 0.928 5.399 4.470 0.002 0.000 0.324 13 S C -0.610 174.103 174.600 0.189 0.000 1.069 13 S CA 0.180 58.499 58.200 0.198 0.000 1.121 13 S CB 0.424 63.736 63.200 0.188 0.000 0.971 13 S HN 1.073 nan 8.310 nan 0.000 0.463 14 A N 3.656 126.632 122.820 0.260 0.000 2.479 14 A HA 0.888 5.209 4.320 0.002 0.000 0.296 14 A C -0.510 177.238 177.584 0.272 0.000 1.121 14 A CA -0.735 51.446 52.037 0.240 0.000 0.743 14 A CB 1.665 20.789 19.000 0.207 0.000 1.323 14 A HN 0.664 nan 8.150 nan 0.000 0.415 15 S N -0.257 115.556 115.700 0.190 0.000 2.549 15 S HA 0.497 4.968 4.470 0.002 0.000 0.297 15 S C -0.097 174.625 174.600 0.203 0.000 1.115 15 S CA -0.619 57.664 58.200 0.139 0.000 1.059 15 S CB 1.554 64.787 63.200 0.054 0.000 1.046 15 S HN 0.717 nan 8.310 nan 0.000 0.506 16 V N 2.574 122.603 119.914 0.193 0.000 2.583 16 V HA 0.274 4.395 4.120 0.002 0.000 0.302 16 V C 1.481 177.617 176.094 0.069 0.000 1.033 16 V CA 1.784 64.182 62.300 0.164 0.000 1.194 16 V CB -0.428 31.464 31.823 0.116 0.000 0.879 16 V HN 1.332 nan 8.190 nan 0.000 0.482 17 G N 3.803 112.622 108.800 0.032 0.000 2.195 17 G HA2 -0.172 3.789 3.960 0.002 0.000 0.224 17 G HA3 -0.172 3.789 3.960 0.002 0.000 0.224 17 G C -0.127 174.756 174.900 -0.027 0.000 0.990 17 G CA -0.039 45.057 45.100 -0.008 0.000 0.639 17 G HN 0.681 nan 8.290 nan 0.000 0.514 18 D N 0.277 120.666 120.400 -0.019 0.000 2.372 18 D HA 0.435 5.076 4.640 0.002 0.000 0.243 18 D C 0.812 177.059 176.300 -0.088 0.000 1.121 18 D CA -0.165 53.814 54.000 -0.036 0.000 0.898 18 D CB 0.630 41.426 40.800 -0.005 0.000 1.202 18 D HN 0.367 nan 8.370 nan 0.000 0.428 19 R N 1.527 121.976 120.500 -0.086 0.000 2.234 19 R HA 0.402 4.743 4.340 0.002 0.000 0.324 19 R C -1.116 175.112 176.300 -0.119 0.000 1.054 19 R CA -0.464 55.565 56.100 -0.118 0.000 0.912 19 R CB 0.598 30.840 30.300 -0.097 0.000 1.030 19 R HN 0.268 nan 8.270 nan 0.000 0.455 20 V N 3.923 123.734 119.914 -0.172 0.000 2.604 20 V HA 0.573 4.694 4.120 0.002 0.000 0.305 20 V C -1.138 174.829 176.094 -0.211 0.000 1.043 20 V CA -0.173 62.022 62.300 -0.175 0.000 0.888 20 V CB 2.367 34.063 31.823 -0.211 0.000 0.995 20 V HN 0.878 nan 8.190 nan 0.000 0.429 21 T N 7.855 122.307 114.554 -0.170 0.000 2.848 21 T HA 0.643 4.995 4.350 0.002 0.000 0.285 21 T C -0.636 173.970 174.700 -0.157 0.000 0.995 21 T CA -0.152 61.838 62.100 -0.183 0.000 0.970 21 T CB 1.252 70.045 68.868 -0.124 0.000 0.976 21 T HN 0.617 nan 8.240 nan 0.000 0.441 22 I N 2.346 122.783 120.570 -0.221 0.000 2.433 22 I HA 0.452 4.623 4.170 0.002 0.000 0.292 22 I C 0.008 176.116 176.117 -0.015 0.000 1.001 22 I CA -0.664 60.563 61.300 -0.121 0.000 1.119 22 I CB 2.198 40.090 38.000 -0.181 0.000 1.289 22 I HN 0.497 nan 8.210 nan 0.000 0.438 23 T N 4.187 118.842 114.554 0.168 0.000 2.856 23 T HA 0.420 4.771 4.350 0.002 0.000 0.283 23 T C -0.880 174.059 174.700 0.397 0.000 1.008 23 T CA -0.357 61.909 62.100 0.277 0.000 0.997 23 T CB 1.333 70.293 68.868 0.153 0.000 0.992 23 T HN 0.501 nan 8.240 nan 0.000 0.454 24 c N 2.228 121.110 118.600 0.470 0.000 2.369 24 c HA 0.757 5.328 4.570 0.002 0.000 0.322 24 c C 0.367 174.636 174.090 0.298 0.000 1.258 24 c CA -0.800 55.715 56.329 0.311 0.000 1.487 24 c CB 0.924 43.519 42.510 0.141 0.000 2.165 24 c HN 0.773 nan 8.230 nan 0.000 0.483 25 R N 2.102 122.723 120.500 0.202 0.000 2.337 25 R HA 0.744 5.085 4.340 0.002 0.000 0.319 25 R C -0.078 176.311 176.300 0.147 0.000 0.954 25 R CA -0.031 56.173 56.100 0.173 0.000 0.840 25 R CB 0.811 31.178 30.300 0.112 0.000 1.164 25 R HN 1.052 nan 8.270 nan 0.000 0.472 26 A N 2.262 125.190 122.820 0.180 0.000 2.340 26 A HA 0.357 4.678 4.320 0.002 0.000 0.268 26 A C 1.510 179.150 177.584 0.094 0.000 1.100 26 A CA 0.215 52.321 52.037 0.114 0.000 0.803 26 A CB 0.709 19.773 19.000 0.107 0.000 1.043 26 A HN 1.134 nan 8.150 nan 0.000 0.488 27 S N 1.099 116.837 115.700 0.064 0.000 2.428 27 S HA -0.053 4.418 4.470 0.002 0.000 0.230 27 S C 0.592 175.228 174.600 0.059 0.000 1.014 27 S CA 0.993 59.224 58.200 0.053 0.000 0.957 27 S CB -0.133 63.089 63.200 0.036 0.000 0.784 27 S HN 0.715 nan 8.310 nan 0.000 0.499 28 Q N 1.291 121.131 119.800 0.067 0.000 2.339 28 Q HA 0.636 4.977 4.340 0.002 0.000 0.268 28 Q C -0.622 175.439 176.000 0.103 0.000 1.027 28 Q CA -0.177 55.680 55.803 0.089 0.000 0.759 28 Q CB 1.849 30.644 28.738 0.095 0.000 1.244 28 Q HN 0.547 nan 8.270 nan 0.000 0.464 29 S N 1.532 117.309 115.700 0.128 0.000 2.603 29 S HA 0.604 5.075 4.470 0.002 0.000 0.268 29 S C 0.304 174.987 174.600 0.139 0.000 1.317 29 S CA -0.453 57.855 58.200 0.179 0.000 1.012 29 S CB 0.594 63.889 63.200 0.158 0.000 0.926 29 S HN 0.405 nan 8.310 nan 0.000 0.539 30 V N -0.614 119.411 119.914 0.186 0.000 3.019 30 V HA 0.696 4.817 4.120 0.002 0.000 0.317 30 V C 0.915 177.087 176.094 0.130 0.000 1.094 30 V CA -0.386 61.958 62.300 0.073 0.000 1.000 30 V CB 0.950 32.746 31.823 -0.045 0.000 1.060 30 V HN 0.767 nan 8.190 nan 0.000 0.443 31 S N 1.753 117.478 115.700 0.041 0.000 2.348 31 S HA 0.024 4.495 4.470 0.002 0.000 0.221 31 S C 1.672 176.332 174.600 0.100 0.000 1.033 31 S CA 2.255 60.486 58.200 0.051 0.000 1.010 31 S CB -0.354 62.846 63.200 -0.001 0.000 0.891 31 S HN 1.457 nan 8.310 nan 0.000 0.442 32 S N -0.909 114.831 115.700 0.068 0.000 2.483 32 S HA 0.641 5.112 4.470 0.002 0.000 0.280 32 S C 0.797 175.395 174.600 -0.003 0.000 1.059 32 S CA 0.295 58.540 58.200 0.075 0.000 1.359 32 S CB 0.035 63.267 63.200 0.053 0.000 1.171 32 S HN 0.418 nan 8.310 nan 0.000 0.625 33 A N 2.064 124.846 122.820 -0.063 0.000 3.048 33 A HA 0.596 4.917 4.320 0.002 0.000 0.264 33 A C -0.179 177.275 177.584 -0.218 0.000 1.796 33 A CA -0.015 51.963 52.037 -0.098 0.000 1.445 33 A CB -0.850 18.107 19.000 -0.071 0.000 1.074 33 A HN 0.520 nan 8.150 nan 0.000 0.621 34 V N 1.086 120.834 119.914 -0.277 0.000 2.483 34 V HA 0.695 4.816 4.120 0.002 0.000 0.297 34 V C 0.299 176.222 176.094 -0.285 0.000 1.027 34 V CA -0.205 61.823 62.300 -0.453 0.000 0.855 34 V CB 1.425 32.705 31.823 -0.906 0.000 0.995 34 V HN 0.832 nan 8.190 nan 0.000 0.424 35 A N 4.235 126.855 122.820 -0.334 0.000 2.356 35 A HA 0.943 5.264 4.320 0.002 0.000 0.323 35 A C -1.716 175.577 177.584 -0.485 0.000 1.119 35 A CA -0.582 51.276 52.037 -0.298 0.000 0.790 35 A CB 1.217 20.042 19.000 -0.292 0.000 1.273 35 A HN 0.783 nan 8.150 nan 0.000 0.452 36 W N -0.240 120.877 121.300 -0.305 0.000 2.736 36 W HA 0.679 5.340 4.660 0.002 0.000 0.335 36 W C -1.174 175.129 176.519 -0.359 0.000 1.059 36 W CA 0.037 57.292 57.345 -0.149 0.000 1.226 36 W CB 1.556 31.031 29.460 0.025 0.000 1.416 36 W HN 0.616 nan 8.180 nan 0.000 0.505 37 Y N 0.716 121.286 120.300 0.450 0.000 2.536 37 Y HA 0.405 4.956 4.550 0.002 0.000 0.347 37 Y C -0.175 175.884 175.900 0.266 0.000 1.000 37 Y CA -1.417 56.852 58.100 0.281 0.000 1.051 37 Y CB 2.122 40.708 38.460 0.210 0.000 1.259 37 Y HN 0.273 nan 8.280 nan 0.000 0.468 38 Q N 2.377 122.307 119.800 0.217 0.000 2.333 38 Q HA 0.394 4.735 4.340 0.002 0.000 0.267 38 Q C -1.562 174.408 176.000 -0.050 0.000 1.012 38 Q CA -0.817 54.894 55.803 -0.153 0.000 0.824 38 Q CB 1.981 30.576 28.738 -0.240 0.000 1.290 38 Q HN 0.813 nan 8.270 nan 0.000 0.449 39 Q N 3.290 123.037 119.800 -0.087 0.000 2.337 39 Q HA 0.415 4.756 4.340 0.002 0.000 0.270 39 Q C -1.525 174.449 176.000 -0.043 0.000 1.043 39 Q CA -0.603 55.196 55.803 -0.008 0.000 0.794 39 Q CB 1.735 30.542 28.738 0.114 0.000 1.281 39 Q HN 0.486 nan 8.270 nan 0.000 0.446 40 K N 3.513 123.900 120.400 -0.022 0.000 2.156 40 K HA 0.501 4.822 4.320 0.002 0.000 0.250 40 K C -2.518 174.088 176.600 0.011 0.000 0.955 40 K CA -2.069 54.217 56.287 -0.003 0.000 0.855 40 K CB 1.310 33.812 32.500 0.003 0.000 1.101 40 K HN 0.447 nan 8.250 nan 0.000 0.434 41 P HA -0.117 nan 4.420 nan 0.000 0.261 41 P C 0.644 177.950 177.300 0.011 0.000 1.173 41 P CA 1.115 64.228 63.100 0.023 0.000 0.760 41 P CB 0.298 32.017 31.700 0.031 0.000 0.783 42 G N 1.493 110.296 108.800 0.005 0.000 2.257 42 G HA2 -0.248 3.713 3.960 0.002 0.000 0.267 42 G HA3 -0.248 3.713 3.960 0.002 0.000 0.267 42 G C 0.227 175.119 174.900 -0.013 0.000 0.984 42 G CA 0.294 45.392 45.100 -0.005 0.000 0.626 42 G HN 0.537 nan 8.290 nan 0.000 0.540 43 K N 0.342 120.734 120.400 -0.013 0.000 2.238 43 K HA 0.804 5.125 4.320 0.002 0.000 0.239 43 K C 0.447 177.024 176.600 -0.038 0.000 0.987 43 K CA -0.071 56.203 56.287 -0.021 0.000 0.857 43 K CB 1.696 34.188 32.500 -0.012 0.000 1.154 43 K HN 0.592 nan 8.250 nan 0.000 0.439 44 A N 2.184 124.975 122.820 -0.048 0.000 2.371 44 A HA 0.426 4.747 4.320 0.002 0.000 0.257 44 A C -2.122 175.421 177.584 -0.068 0.000 1.089 44 A CA -1.008 50.983 52.037 -0.076 0.000 0.794 44 A CB -0.622 18.332 19.000 -0.076 0.000 1.029 44 A HN 0.351 nan 8.150 nan 0.000 0.488 45 P HA 0.169 nan 4.420 nan 0.000 0.268 45 P C -0.676 176.626 177.300 0.005 0.000 1.208 45 P CA 0.236 63.294 63.100 -0.070 0.000 0.777 45 P CB 0.360 31.908 31.700 -0.253 0.000 0.875 46 K N 1.342 121.805 120.400 0.106 0.000 2.443 46 K HA 0.365 4.686 4.320 0.002 0.000 0.252 46 K C -0.815 175.898 176.600 0.190 0.000 0.933 46 K CA -1.138 55.216 56.287 0.111 0.000 0.792 46 K CB 1.769 34.296 32.500 0.046 0.000 1.185 46 K HN 0.258 nan 8.250 nan 0.000 0.425 47 L N 4.140 125.404 121.223 0.069 0.000 2.453 47 L HA 0.057 4.398 4.340 0.002 0.000 0.272 47 L C 0.230 177.039 176.870 -0.102 0.000 1.182 47 L CA 0.784 55.519 54.840 -0.174 0.000 0.858 47 L CB 0.202 41.932 42.059 -0.548 0.000 1.120 47 L HN 0.753 nan 8.230 nan 0.000 0.474 48 L N 4.772 125.955 121.223 -0.068 0.000 2.588 48 L HA 0.344 4.685 4.340 0.002 0.000 0.194 48 L C -0.111 176.839 176.870 0.134 0.000 1.070 48 L CA -0.111 54.737 54.840 0.014 0.000 0.852 48 L CB 0.158 42.210 42.059 -0.012 0.000 1.199 48 L HN 0.407 nan 8.230 nan 0.000 0.486 49 I N -0.394 120.256 120.570 0.133 0.000 2.730 49 I HA 0.332 4.503 4.170 0.002 0.000 0.298 49 I C -1.226 174.980 176.117 0.149 0.000 1.089 49 I CA -0.632 60.763 61.300 0.158 0.000 1.041 49 I CB 2.006 40.124 38.000 0.196 0.000 1.235 49 I HN 0.042 nan 8.210 nan 0.000 0.423 50 Y N 0.571 120.901 120.300 0.049 0.000 2.581 50 Y HA 0.561 5.112 4.550 0.002 0.000 0.345 50 Y C 0.547 176.469 175.900 0.036 0.000 1.036 50 Y CA -1.539 56.558 58.100 -0.004 0.000 1.042 50 Y CB 1.284 39.737 38.460 -0.011 0.000 1.289 50 Y HN 0.576 nan 8.280 nan 0.000 0.471 51 S N 0.651 116.409 115.700 0.096 0.000 3.549 51 S HA -0.087 4.384 4.470 0.002 0.000 0.366 51 S C 0.966 175.569 174.600 0.005 0.000 1.012 51 S CA 1.682 59.904 58.200 0.037 0.000 1.141 51 S CB -1.873 61.375 63.200 0.080 0.000 0.910 51 S HN 2.250 nan 8.310 nan 0.000 0.471 52 A N -1.086 121.759 122.820 0.042 0.000 2.097 52 A HA -0.296 4.025 4.320 0.002 0.000 0.229 52 A C 1.582 179.262 177.584 0.160 0.000 0.571 52 A CA 1.974 54.116 52.037 0.176 0.000 1.156 52 A CB -2.153 17.004 19.000 0.262 0.000 1.413 52 A HN 2.070 nan 8.150 nan 0.000 0.705 53 S N -1.449 114.264 115.700 0.023 0.000 2.817 53 S HA 0.541 5.012 4.470 0.002 0.000 0.262 53 S C 0.189 174.719 174.600 -0.116 0.000 1.051 53 S CA 0.972 59.165 58.200 -0.012 0.000 1.185 53 S CB 0.214 63.417 63.200 0.005 0.000 1.152 53 S HN 1.202 nan 8.310 nan 0.000 0.653 54 S N 2.860 118.375 115.700 -0.307 0.000 2.452 54 S HA 0.538 5.009 4.470 0.002 0.000 0.284 54 S C -0.540 173.811 174.600 -0.415 0.000 1.171 54 S CA -0.546 57.358 58.200 -0.495 0.000 1.064 54 S CB 1.108 63.700 63.200 -1.014 0.000 0.967 54 S HN 0.493 nan 8.310 nan 0.000 0.484 55 L N 5.217 126.374 121.223 -0.110 0.000 2.418 55 L HA 0.279 4.620 4.340 0.002 0.000 0.274 55 L C -0.343 176.667 176.870 0.234 0.000 1.135 55 L CA -0.150 54.728 54.840 0.064 0.000 0.870 55 L CB -0.304 41.796 42.059 0.068 0.000 1.154 55 L HN 0.651 nan 8.230 nan 0.000 0.462 56 Y N 4.142 124.569 120.300 0.211 0.000 2.480 56 Y HA 0.135 4.686 4.550 0.002 0.000 0.338 56 Y C 0.864 176.841 175.900 0.128 0.000 1.220 56 Y CA 0.258 58.516 58.100 0.263 0.000 1.430 56 Y CB 0.728 39.297 38.460 0.181 0.000 1.311 56 Y HN 0.781 nan 8.280 nan 0.000 0.575 57 S N 3.620 118.883 115.700 -0.730 0.000 2.546 57 S HA 0.313 4.784 4.470 0.002 0.000 0.290 57 S C 1.138 175.447 174.600 -0.486 0.000 1.290 57 S CA 0.903 58.764 58.200 -0.564 0.000 1.069 57 S CB -0.665 62.195 63.200 -0.568 0.000 0.846 57 S HN 1.587 nan 8.310 nan 0.000 0.495 58 G N 2.950 111.630 108.800 -0.199 0.000 2.267 58 G HA2 -0.244 3.718 3.960 0.002 0.000 0.257 58 G HA3 -0.244 3.718 3.960 0.002 0.000 0.257 58 G C 0.167 175.053 174.900 -0.023 0.000 0.998 58 G CA 0.150 45.195 45.100 -0.092 0.000 0.620 58 G HN 1.047 nan 8.290 nan 0.000 0.529 59 V N 3.210 123.118 119.914 -0.010 0.000 2.488 59 V HA 0.409 4.530 4.120 0.002 0.000 0.277 59 V C -1.226 174.922 176.094 0.089 0.000 1.046 59 V CA -1.165 61.142 62.300 0.013 0.000 0.986 59 V CB 1.162 32.990 31.823 0.007 0.000 0.989 59 V HN 0.176 nan 8.190 nan 0.000 0.475 60 P HA 0.082 nan 4.420 nan 0.000 0.266 60 P C 0.799 178.269 177.300 0.283 0.000 1.193 60 P CA 0.168 63.418 63.100 0.250 0.000 0.770 60 P CB 0.464 32.366 31.700 0.337 0.000 0.836 61 S N 2.641 118.425 115.700 0.139 0.000 2.399 61 S HA -0.203 4.268 4.470 0.002 0.000 0.231 61 S C 1.579 176.204 174.600 0.042 0.000 1.022 61 S CA 1.222 59.472 58.200 0.084 0.000 0.983 61 S CB -0.664 62.558 63.200 0.036 0.000 0.803 61 S HN 0.598 nan 8.310 nan 0.000 0.480 62 R N 0.852 121.341 120.500 -0.018 0.000 2.261 62 R HA -0.054 4.287 4.340 0.002 0.000 0.236 62 R C -0.359 175.731 176.300 -0.351 0.000 1.141 62 R CA 0.813 56.795 56.100 -0.197 0.000 1.001 62 R CB -0.803 29.324 30.300 -0.287 0.000 0.866 62 R HN 0.297 nan 8.270 nan 0.000 0.468 63 F N 1.836 121.753 119.950 -0.055 0.000 2.411 63 F HA 0.303 4.831 4.527 0.002 0.000 0.350 63 F C 0.420 176.174 175.800 -0.075 0.000 1.114 63 F CA -0.443 57.511 58.000 -0.076 0.000 1.135 63 F CB 1.567 40.551 39.000 -0.025 0.000 1.120 63 F HN 0.068 nan 8.300 nan 0.000 0.495 64 S N 1.746 117.460 115.700 0.024 0.000 2.546 64 S HA 0.888 5.359 4.470 0.002 0.000 0.274 64 S C -0.665 173.892 174.600 -0.071 0.000 1.121 64 S CA -0.805 57.385 58.200 -0.018 0.000 0.887 64 S CB 1.682 64.853 63.200 -0.048 0.000 1.094 64 S HN 0.887 nan 8.310 nan 0.000 0.474 65 G N 0.666 109.450 108.800 -0.028 0.000 2.432 65 G HA2 0.767 4.728 3.960 0.002 0.000 0.331 65 G HA3 0.767 4.728 3.960 0.002 0.000 0.331 65 G C -0.526 174.398 174.900 0.039 0.000 1.170 65 G CA -0.403 44.701 45.100 0.006 0.000 0.943 65 G HN 1.702 nan 8.290 nan 0.000 0.483 66 S N -0.226 115.527 115.700 0.089 0.000 2.672 66 S HA 0.818 5.289 4.470 0.002 0.000 0.271 66 S C -0.921 173.753 174.600 0.125 0.000 1.171 66 S CA -1.088 57.159 58.200 0.080 0.000 0.817 66 S CB 1.973 65.181 63.200 0.013 0.000 1.150 66 S HN 1.261 nan 8.310 nan 0.000 0.478 67 R N -0.642 119.874 120.500 0.026 0.000 2.604 67 R HA 0.796 5.137 4.340 0.002 0.000 0.281 67 R C -1.452 174.757 176.300 -0.153 0.000 1.020 67 R CA -0.674 55.348 56.100 -0.130 0.000 0.899 67 R CB 1.849 31.982 30.300 -0.279 0.000 1.205 67 R HN 0.527 nan 8.270 nan 0.000 0.450 68 S N 2.073 117.658 115.700 -0.191 0.000 2.406 68 S HA 0.512 4.983 4.470 0.002 0.000 0.224 68 S C 0.589 175.087 174.600 -0.170 0.000 1.426 68 S CA 0.544 58.663 58.200 -0.135 0.000 1.179 68 S CB 0.274 63.427 63.200 -0.079 0.000 1.042 68 S HN 1.135 nan 8.310 nan 0.000 0.479 69 G N 3.529 112.223 108.800 -0.176 0.000 2.565 69 G HA2 -0.378 3.583 3.960 0.002 0.000 0.295 69 G HA3 -0.378 3.583 3.960 0.002 0.000 0.295 69 G C 1.029 175.756 174.900 -0.289 0.000 1.165 69 G CA 0.901 45.902 45.100 -0.166 0.000 0.977 69 G HN 1.330 nan 8.290 nan 0.000 0.546 70 T N -1.108 113.321 114.554 -0.208 0.000 3.100 70 T HA 0.291 4.642 4.350 0.002 0.000 0.253 70 T C 0.451 174.996 174.700 -0.259 0.000 1.118 70 T CA 1.276 63.258 62.100 -0.197 0.000 1.058 70 T CB 0.102 68.964 68.868 -0.010 0.000 0.953 70 T HN 0.448 nan 8.240 nan 0.000 0.515 71 D N 1.634 121.878 120.400 -0.260 0.000 2.312 71 D HA 0.395 5.036 4.640 0.002 0.000 0.252 71 D C -0.883 175.237 176.300 -0.299 0.000 1.150 71 D CA -0.182 53.740 54.000 -0.129 0.000 0.870 71 D CB 0.576 41.353 40.800 -0.039 0.000 1.153 71 D HN 0.281 nan 8.370 nan 0.000 0.457 72 F N 0.541 120.586 119.950 0.159 0.000 2.469 72 F HA 0.388 4.916 4.527 0.002 0.000 0.332 72 F C 0.895 176.937 175.800 0.403 0.000 1.103 72 F CA -0.832 57.318 58.000 0.250 0.000 0.979 72 F CB 1.898 41.044 39.000 0.244 0.000 1.137 72 F HN 0.014 nan 8.300 nan 0.000 0.463 73 T N 1.069 115.889 114.554 0.443 0.000 2.886 73 T HA 0.643 4.994 4.350 0.002 0.000 0.292 73 T C -1.319 173.226 174.700 -0.258 0.000 1.012 73 T CA -0.796 61.385 62.100 0.134 0.000 0.982 73 T CB 1.619 70.492 68.868 0.009 0.000 1.018 73 T HN 0.507 nan 8.240 nan 0.000 0.451 74 L N 2.865 123.510 121.223 -0.963 0.000 2.275 74 L HA 0.676 5.017 4.340 0.002 0.000 0.288 74 L C -0.310 176.226 176.870 -0.557 0.000 1.046 74 L CA 0.310 54.529 54.840 -1.036 0.000 0.805 74 L CB 1.197 42.285 42.059 -1.618 0.000 1.193 74 L HN 0.940 nan 8.230 nan 0.000 0.426 75 T N 6.476 120.808 114.554 -0.370 0.000 2.829 75 T HA 0.591 4.942 4.350 0.002 0.000 0.280 75 T C -0.199 174.300 174.700 -0.336 0.000 0.999 75 T CA -0.148 61.771 62.100 -0.301 0.000 0.983 75 T CB 0.959 69.703 68.868 -0.206 0.000 0.968 75 T HN 0.433 nan 8.240 nan 0.000 0.446 76 I N 2.906 123.235 120.570 -0.402 0.000 2.359 76 I HA 0.192 4.363 4.170 0.002 0.000 0.284 76 I C 1.630 177.523 176.117 -0.372 0.000 1.018 76 I CA -0.548 60.430 61.300 -0.537 0.000 1.173 76 I CB 1.586 39.186 38.000 -0.666 0.000 1.326 76 I HN 0.771 nan 8.210 nan 0.000 0.462 77 S N 3.159 118.669 115.700 -0.317 0.000 2.356 77 S HA -0.096 4.375 4.470 0.002 0.000 0.223 77 S C 0.989 175.481 174.600 -0.180 0.000 1.032 77 S CA 0.649 58.725 58.200 -0.206 0.000 1.005 77 S CB 0.022 63.127 63.200 -0.159 0.000 0.867 77 S HN 0.565 nan 8.310 nan 0.000 0.449 78 S N 0.657 116.235 115.700 -0.202 0.000 2.707 78 S HA 0.587 5.058 4.470 0.002 0.000 0.303 78 S C -1.038 173.449 174.600 -0.189 0.000 1.132 78 S CA -0.849 57.260 58.200 -0.152 0.000 1.046 78 S CB 0.803 63.941 63.200 -0.103 0.000 1.004 78 S HN 0.368 nan 8.310 nan 0.000 0.483 79 L N 5.119 126.240 121.223 -0.170 0.000 2.367 79 L HA 0.478 4.819 4.340 0.002 0.000 0.275 79 L C 0.016 176.830 176.870 -0.092 0.000 1.129 79 L CA 0.848 55.563 54.840 -0.208 0.000 0.839 79 L CB 0.871 42.801 42.059 -0.215 0.000 1.133 79 L HN 0.660 nan 8.230 nan 0.000 0.453 80 Q N 5.389 125.134 119.800 -0.091 0.000 2.359 80 Q HA 0.431 4.772 4.340 0.002 0.000 0.275 80 Q C -1.879 174.212 176.000 0.151 0.000 1.082 80 Q CA -1.945 53.882 55.803 0.039 0.000 0.849 80 Q CB 0.939 29.695 28.738 0.031 0.000 1.377 80 Q HN 0.304 nan 8.270 nan 0.000 0.452 81 P HA -0.209 nan 4.420 nan 0.000 0.216 81 P C 0.960 178.453 177.300 0.323 0.000 1.150 81 P CA 1.507 64.794 63.100 0.312 0.000 0.843 81 P CB 0.324 32.115 31.700 0.152 0.000 0.787 82 E N -0.556 119.761 120.200 0.195 0.000 2.347 82 E HA -0.150 4.201 4.350 0.002 0.000 0.196 82 E C 0.636 177.340 176.600 0.173 0.000 1.008 82 E CA 1.006 57.506 56.400 0.168 0.000 0.852 82 E CB -0.897 28.881 29.700 0.130 0.000 0.783 82 E HN 0.242 nan 8.360 nan 0.000 0.505 83 D N 0.548 121.016 120.400 0.114 0.000 2.363 83 D HA 0.018 4.659 4.640 0.002 0.000 0.220 83 D C -0.265 176.021 176.300 -0.023 0.000 0.994 83 D CA 0.272 54.317 54.000 0.075 0.000 0.890 83 D CB -0.349 40.390 40.800 -0.101 0.000 0.906 83 D HN 0.157 nan 8.370 nan 0.000 0.530 84 F N 0.935 120.989 119.950 0.174 0.000 2.444 84 F HA 0.468 4.996 4.527 0.002 0.000 0.360 84 F C 0.903 176.758 175.800 0.092 0.000 1.106 84 F CA -0.296 57.792 58.000 0.148 0.000 1.170 84 F CB 0.683 39.736 39.000 0.089 0.000 1.113 84 F HN -0.161 nan 8.300 nan 0.000 0.521 85 A N 1.705 124.642 122.820 0.194 0.000 2.361 85 A HA 0.655 4.976 4.320 0.002 0.000 0.297 85 A C -1.012 176.538 177.584 -0.055 0.000 1.036 85 A CA -0.951 51.084 52.037 -0.003 0.000 0.589 85 A CB 0.430 19.317 19.000 -0.188 0.000 1.418 85 A HN 0.362 nan 8.150 nan 0.000 0.539 86 T N 0.834 115.295 114.554 -0.156 0.000 2.829 86 T HA 0.646 4.997 4.350 0.002 0.000 0.282 86 T C -1.356 173.132 174.700 -0.353 0.000 0.990 86 T CA 0.348 62.351 62.100 -0.161 0.000 1.028 86 T CB 0.354 69.150 68.868 -0.120 0.000 0.951 86 T HN 0.359 nan 8.240 nan 0.000 0.460 87 Y N 1.321 121.554 120.300 -0.112 0.000 2.393 87 Y HA 0.576 5.127 4.550 0.002 0.000 0.341 87 Y C -0.676 175.194 175.900 -0.050 0.000 0.988 87 Y CA -0.979 57.154 58.100 0.055 0.000 1.078 87 Y CB 1.396 39.946 38.460 0.150 0.000 1.203 87 Y HN 0.575 nan 8.280 nan 0.000 0.453 88 Y N 1.371 121.980 120.300 0.516 0.000 2.442 88 Y HA 0.532 5.083 4.550 0.002 0.000 0.344 88 Y C -0.059 176.065 175.900 0.373 0.000 0.976 88 Y CA -1.469 56.881 58.100 0.416 0.000 1.040 88 Y CB 1.507 40.157 38.460 0.317 0.000 1.228 88 Y HN 0.783 nan 8.280 nan 0.000 0.451 89 c N 1.742 120.420 118.600 0.131 0.000 2.364 89 c HA 0.821 5.392 4.570 0.002 0.000 0.356 89 c C -0.522 173.474 174.090 -0.156 0.000 1.201 89 c CA -0.593 55.391 56.329 -0.576 0.000 2.227 89 c CB 1.168 42.870 42.510 -1.347 0.000 2.387 89 c HN 0.921 nan 8.230 nan 0.000 0.546 90 Q N 1.407 121.009 119.800 -0.330 0.000 2.331 90 Q HA 0.474 4.815 4.340 0.002 0.000 0.272 90 Q C -1.577 174.201 176.000 -0.369 0.000 1.062 90 Q CA -0.141 55.450 55.803 -0.353 0.000 0.806 90 Q CB 1.955 30.570 28.738 -0.205 0.000 1.312 90 Q HN 0.947 nan 8.270 nan 0.000 0.431 91 Q N 2.494 122.092 119.800 -0.335 0.000 2.353 91 Q HA 0.279 4.620 4.340 0.002 0.000 0.268 91 Q C -1.661 174.209 176.000 -0.217 0.000 1.045 91 Q CA -0.640 54.986 55.803 -0.294 0.000 0.811 91 Q CB 1.531 30.090 28.738 -0.299 0.000 1.305 91 Q HN 0.710 nan 8.270 nan 0.000 0.447 92 H N 2.754 121.619 119.070 -0.342 0.000 2.459 92 H HA 0.483 5.040 4.556 0.002 0.000 0.332 92 H C 0.249 175.307 175.328 -0.451 0.000 1.094 92 H CA 1.105 56.813 56.048 -0.567 0.000 1.224 92 H CB 1.128 30.483 29.762 -0.679 0.000 1.449 92 H HN 0.974 nan 8.280 nan 0.000 0.484 93 G N 5.162 113.394 108.800 -0.947 0.000 2.598 93 G HA2 -0.235 3.727 3.960 0.002 0.000 0.244 93 G HA3 -0.235 3.727 3.960 0.002 0.000 0.244 93 G C -2.712 172.041 174.900 -0.245 0.000 1.302 93 G CA -0.317 44.452 45.100 -0.551 0.000 0.903 93 G HN 0.600 nan 8.290 nan 0.000 0.575 94 P HA 0.582 nan 4.420 nan 0.000 0.278 94 P C 0.536 177.867 177.300 0.051 0.000 1.258 94 P CA 0.310 63.313 63.100 -0.160 0.000 0.811 94 P CB 0.547 32.150 31.700 -0.161 0.000 1.063 95 F N -3.574 116.320 119.950 -0.093 0.000 2.571 95 F HA -0.261 4.267 4.527 0.002 0.000 0.515 95 F C -0.011 175.535 175.800 -0.423 0.000 0.532 95 F CA 1.562 59.447 58.000 -0.191 0.000 1.158 95 F CB -2.144 36.780 39.000 -0.126 0.000 1.848 95 F HN 0.262 nan 8.300 nan 0.000 0.266 96 Y N -2.233 118.081 120.300 0.023 0.000 2.492 96 Y HA 0.409 4.961 4.550 0.002 0.000 0.346 96 Y C -0.562 175.249 175.900 -0.148 0.000 0.997 96 Y CA -1.612 56.487 58.100 -0.002 0.000 1.025 96 Y CB 0.880 39.343 38.460 0.006 0.000 1.263 96 Y HN 0.028 nan 8.280 nan 0.000 0.454 97 W N 6.019 127.280 121.300 -0.064 0.000 2.581 97 W HA 0.614 5.275 4.660 0.002 0.000 0.359 97 W C -1.351 175.043 176.519 -0.208 0.000 1.167 97 W CA 0.107 57.337 57.345 -0.192 0.000 1.517 97 W CB 0.000 29.453 29.460 -0.012 0.000 1.519 97 W HN 0.321 nan 8.180 nan 0.000 0.431 98 L N 4.354 125.312 121.223 -0.441 0.000 2.518 98 L HA 0.517 4.858 4.340 0.002 0.000 0.257 98 L C -1.028 175.472 176.870 -0.616 0.000 0.980 98 L CA -1.185 53.494 54.840 -0.268 0.000 0.837 98 L CB 1.755 43.739 42.059 -0.126 0.000 1.410 98 L HN -0.095 nan 8.230 nan 0.000 0.410 99 F N -0.277 119.595 119.950 -0.131 0.000 2.458 99 F HA 0.590 5.119 4.527 0.002 0.000 0.336 99 F C 0.118 175.754 175.800 -0.274 0.000 1.114 99 F CA -0.517 57.326 58.000 -0.261 0.000 0.987 99 F CB 2.332 41.169 39.000 -0.272 0.000 1.130 99 F HN 0.215 nan 8.300 nan 0.000 0.458 100 T N 3.678 118.122 114.554 -0.183 0.000 2.792 100 T HA 0.551 4.902 4.350 0.002 0.000 0.280 100 T C -0.826 173.709 174.700 -0.275 0.000 0.990 100 T CA -0.525 61.493 62.100 -0.137 0.000 0.960 100 T CB 0.625 69.442 68.868 -0.084 0.000 0.939 100 T HN 0.130 nan 8.240 nan 0.000 0.439 101 F N 1.343 121.304 119.950 0.018 0.000 2.422 101 F HA 0.611 5.139 4.527 0.002 0.000 0.333 101 F C 1.313 177.146 175.800 0.055 0.000 1.095 101 F CA -0.595 57.416 58.000 0.019 0.000 1.038 101 F CB 1.063 40.048 39.000 -0.025 0.000 1.156 101 F HN 0.725 nan 8.300 nan 0.000 0.483 102 G N 1.065 110.026 108.800 0.267 0.000 2.667 102 G HA2 0.200 4.161 3.960 0.002 0.000 0.250 102 G HA3 0.200 4.161 3.960 0.002 0.000 0.250 102 G C 0.175 175.272 174.900 0.330 0.000 1.212 102 G CA -0.406 44.834 45.100 0.233 0.000 0.874 102 G HN 0.704 nan 8.290 nan 0.000 0.561 103 Q N -0.377 119.566 119.800 0.239 0.000 2.472 103 Q HA 0.342 4.683 4.340 0.002 0.000 0.208 103 Q C 1.209 177.348 176.000 0.231 0.000 0.958 103 Q CA 0.927 56.866 55.803 0.227 0.000 0.932 103 Q CB 0.228 29.053 28.738 0.145 0.000 1.007 103 Q HN 1.210 nan 8.270 nan 0.000 0.508 104 G N -0.657 108.216 108.800 0.122 0.000 2.675 104 G HA2 -0.096 3.865 3.960 0.002 0.000 0.686 104 G HA3 -0.096 3.865 3.960 0.002 0.000 0.686 104 G C -0.681 174.164 174.900 -0.092 0.000 1.215 104 G CA -0.641 44.273 45.100 -0.310 0.000 0.777 104 G HN -0.023 nan 8.290 nan 0.000 0.638 105 T N 1.762 116.261 114.554 -0.091 0.000 2.930 105 T HA 0.443 4.794 4.350 0.002 0.000 0.313 105 T C 0.149 174.899 174.700 0.083 0.000 1.019 105 T CA -0.628 61.504 62.100 0.053 0.000 1.004 105 T CB 1.419 70.362 68.868 0.125 0.000 0.987 105 T HN 0.686 nan 8.240 nan 0.000 0.456 106 K N 3.382 123.828 120.400 0.075 0.000 2.316 106 K HA 0.413 4.735 4.320 0.002 0.000 0.289 106 K C -0.585 176.124 176.600 0.180 0.000 1.070 106 K CA -0.369 55.988 56.287 0.117 0.000 0.928 106 K CB 0.365 32.925 32.500 0.099 0.000 1.039 106 K HN 0.329 nan 8.250 nan 0.000 0.480 107 V N 5.157 125.223 119.914 0.253 0.000 2.333 107 V HA 0.223 4.344 4.120 0.002 0.000 0.274 107 V C -0.148 176.221 176.094 0.458 0.000 1.028 107 V CA -0.539 61.944 62.300 0.304 0.000 0.851 107 V CB 0.961 32.942 31.823 0.263 0.000 1.000 107 V HN 0.810 nan 8.190 nan 0.000 0.456 108 E N 2.733 123.182 120.200 0.415 0.000 2.249 108 E HA 0.566 4.917 4.350 0.002 0.000 0.263 108 E C -0.968 175.741 176.600 0.182 0.000 0.950 108 E CA -1.115 55.485 56.400 0.332 0.000 0.827 108 E CB 2.897 32.760 29.700 0.270 0.000 1.220 108 E HN 0.571 nan 8.360 nan 0.000 0.411 109 I N 1.645 122.037 120.570 -0.297 0.000 2.325 109 I HA 0.153 4.324 4.170 0.002 0.000 0.291 109 I C -0.526 175.428 176.117 -0.270 0.000 1.019 109 I CA -0.101 60.782 61.300 -0.696 0.000 1.302 109 I CB 0.462 37.701 38.000 -1.268 0.000 1.401 109 I HN 0.271 nan 8.210 nan 0.000 0.485 110 K N 7.760 128.068 120.400 -0.153 0.000 2.249 110 K HA 0.540 4.861 4.320 0.002 0.000 0.280 110 K C -0.363 176.019 176.600 -0.364 0.000 1.033 110 K CA -0.375 55.839 56.287 -0.121 0.000 0.946 110 K CB 0.566 33.095 32.500 0.049 0.000 1.005 110 K HN 0.813 nan 8.250 nan 0.000 0.469 111 R N 0.614 120.702 120.500 -0.687 0.000 2.781 111 R HA 0.363 4.704 4.340 0.002 0.000 0.268 111 R C -0.987 175.101 176.300 -0.352 0.000 1.047 111 R CA -1.020 54.766 56.100 -0.522 0.000 0.925 111 R CB 0.300 30.248 30.300 -0.586 0.000 1.246 111 R HN 0.348 nan 8.270 nan 0.000 0.456 112 T N 1.158 115.610 114.554 -0.171 0.000 2.939 112 T HA 0.045 4.396 4.350 0.002 0.000 0.312 112 T C 0.300 175.061 174.700 0.102 0.000 1.064 112 T CA -0.010 62.077 62.100 -0.021 0.000 1.136 112 T CB 0.307 69.168 68.868 -0.012 0.000 1.035 112 T HN 0.291 nan 8.240 nan 0.000 0.538 113 V N 2.865 122.897 119.914 0.196 0.000 2.540 113 V HA 0.360 4.481 4.120 0.002 0.000 0.297 113 V C 0.632 176.872 176.094 0.244 0.000 1.024 113 V CA -0.178 62.296 62.300 0.289 0.000 1.105 113 V CB 0.124 32.053 31.823 0.178 0.000 0.938 113 V HN 1.033 nan 8.190 nan 0.000 0.482 114 A N 5.045 128.067 122.820 0.337 0.000 2.319 114 A HA 0.836 5.157 4.320 0.002 0.000 0.310 114 A C 0.177 177.963 177.584 0.337 0.000 1.152 114 A CA -0.267 51.929 52.037 0.264 0.000 0.783 114 A CB 1.155 20.281 19.000 0.210 0.000 1.184 114 A HN 1.258 nan 8.150 nan 0.000 0.474 115 A N 4.290 127.260 122.820 0.250 0.000 2.445 115 A HA 0.636 4.957 4.320 0.002 0.000 0.242 115 A C -2.210 175.441 177.584 0.112 0.000 1.075 115 A CA -1.099 51.071 52.037 0.222 0.000 0.777 115 A CB -0.355 18.729 19.000 0.140 0.000 1.013 115 A HN 0.615 nan 8.150 nan 0.000 0.493 116 P HA 0.192 nan 4.420 nan 0.000 0.275 116 P C -0.441 176.848 177.300 -0.020 0.000 1.228 116 P CA -0.162 62.930 63.100 -0.013 0.000 0.786 116 P CB 0.968 32.469 31.700 -0.331 0.000 0.927 117 S N 0.972 116.694 115.700 0.037 0.000 2.525 117 S HA 0.464 4.935 4.470 0.002 0.000 0.278 117 S C 0.058 174.529 174.600 -0.215 0.000 1.234 117 S CA -0.731 57.406 58.200 -0.105 0.000 1.058 117 S CB 0.659 63.850 63.200 -0.014 0.000 0.983 117 S HN 0.252 nan 8.310 nan 0.000 0.495 118 V N 3.429 123.054 119.914 -0.482 0.000 2.459 118 V HA 0.596 4.717 4.120 0.002 0.000 0.295 118 V C -1.064 174.613 176.094 -0.694 0.000 1.029 118 V CA -0.633 61.439 62.300 -0.380 0.000 0.874 118 V CB 0.608 32.283 31.823 -0.247 0.000 0.985 118 V HN 0.861 nan 8.190 nan 0.000 0.438 119 F N 4.326 124.244 119.950 -0.053 0.000 2.565 119 F HA 0.661 5.189 4.527 0.001 0.000 0.313 119 F C -0.216 175.458 175.800 -0.210 0.000 1.091 119 F CA -0.678 57.213 58.000 -0.182 0.000 0.915 119 F CB 1.929 40.788 39.000 -0.235 0.000 1.208 119 F HN 0.310 nan 8.300 nan 0.000 0.453 120 I N 2.904 123.397 120.570 -0.127 0.000 2.474 120 I HA 0.548 4.719 4.170 0.002 0.000 0.294 120 I C -1.684 174.300 176.117 -0.222 0.000 1.005 120 I CA -0.702 60.609 61.300 0.019 0.000 1.113 120 I CB 1.175 39.313 38.000 0.231 0.000 1.289 120 I HN 0.451 nan 8.210 nan 0.000 0.436 121 F N 8.054 128.143 119.950 0.233 0.000 2.460 121 F HA 0.510 5.038 4.527 0.002 0.000 0.341 121 F C -2.142 173.649 175.800 -0.016 0.000 1.130 121 F CA -2.323 55.715 58.000 0.063 0.000 0.962 121 F CB 1.020 40.051 39.000 0.051 0.000 1.171 121 F HN 0.271 nan 8.300 nan 0.000 0.436 122 P HA 0.082 nan 4.420 nan 0.000 0.271 122 P C -2.465 174.725 177.300 -0.183 0.000 1.233 122 P CA -1.078 61.748 63.100 -0.457 0.000 0.789 122 P CB -0.262 30.867 31.700 -0.950 0.000 0.951 123 P HA -0.011 nan 4.420 nan 0.000 0.266 123 P C 0.022 177.212 177.300 -0.184 0.000 1.195 123 P CA 0.227 63.165 63.100 -0.271 0.000 0.768 123 P CB 0.146 31.534 31.700 -0.520 0.000 0.838 124 S N 1.216 116.838 115.700 -0.131 0.000 2.584 124 S HA 0.063 4.534 4.470 0.002 0.000 0.270 124 S C 0.863 175.413 174.600 -0.083 0.000 1.346 124 S CA -0.315 57.831 58.200 -0.089 0.000 1.018 124 S CB 0.338 63.494 63.200 -0.074 0.000 0.899 124 S HN 0.373 nan 8.310 nan 0.000 0.542 125 D N 1.457 121.827 120.400 -0.050 0.000 2.178 125 D HA -0.092 4.549 4.640 0.002 0.000 0.202 125 D C 2.264 178.543 176.300 -0.034 0.000 0.974 125 D CA 1.673 55.654 54.000 -0.031 0.000 0.841 125 D CB -0.589 40.203 40.800 -0.012 0.000 0.953 125 D HN 0.744 nan 8.370 nan 0.000 0.478 126 S N 0.324 116.001 115.700 -0.039 0.000 2.382 126 S HA -0.222 4.249 4.470 0.002 0.000 0.228 126 S C 1.966 176.538 174.600 -0.047 0.000 1.027 126 S CA 1.035 59.213 58.200 -0.037 0.000 0.991 126 S CB -0.310 62.868 63.200 -0.036 0.000 0.823 126 S HN 0.246 nan 8.310 nan 0.000 0.469 127 Q N 0.920 120.680 119.800 -0.065 0.000 2.046 127 Q HA 0.018 4.359 4.340 0.002 0.000 0.200 127 Q C 2.222 178.175 176.000 -0.078 0.000 0.975 127 Q CA 1.405 57.161 55.803 -0.078 0.000 0.836 127 Q CB -0.329 28.346 28.738 -0.106 0.000 0.896 127 Q HN 0.642 nan 8.270 nan 0.000 0.428 128 L N 0.744 121.915 121.223 -0.087 0.000 2.189 128 L HA -0.230 4.111 4.340 0.002 0.000 0.214 128 L C 2.887 179.740 176.870 -0.028 0.000 1.097 128 L CA 1.598 56.398 54.840 -0.066 0.000 0.764 128 L CB -0.777 41.255 42.059 -0.046 0.000 0.900 128 L HN 0.258 nan 8.230 nan 0.000 0.436 129 K N 0.289 120.673 120.400 -0.026 0.000 2.148 129 K HA -0.170 4.151 4.320 0.002 0.000 0.204 129 K C 2.222 178.811 176.600 -0.018 0.000 1.050 129 K CA 1.617 57.895 56.287 -0.016 0.000 0.942 129 K CB -1.216 31.275 32.500 -0.015 0.000 0.724 129 K HN 0.569 nan 8.250 nan 0.000 0.446 130 S N -1.447 114.236 115.700 -0.028 0.000 2.442 130 S HA 0.216 4.687 4.470 0.002 0.000 0.236 130 S C 1.858 176.444 174.600 -0.023 0.000 1.007 130 S CA 1.226 59.410 58.200 -0.027 0.000 0.965 130 S CB -0.338 62.840 63.200 -0.036 0.000 0.773 130 S HN 1.754 nan 8.310 nan 0.000 0.504 131 G N -0.496 108.290 108.800 -0.023 0.000 2.148 131 G HA2 -0.128 3.833 3.960 0.002 0.000 0.203 131 G HA3 -0.128 3.833 3.960 0.002 0.000 0.203 131 G C 0.047 174.934 174.900 -0.023 0.000 0.993 131 G CA 0.017 45.109 45.100 -0.014 0.000 0.661 131 G HN 0.758 nan 8.290 nan 0.000 0.518 132 T N -0.093 114.432 114.554 -0.047 0.000 2.909 132 T HA 0.786 5.137 4.350 0.002 0.000 0.299 132 T C -0.338 174.282 174.700 -0.133 0.000 1.073 132 T CA 0.271 62.330 62.100 -0.069 0.000 0.999 132 T CB 2.129 70.959 68.868 -0.064 0.000 1.098 132 T HN 1.526 nan 8.240 nan 0.000 0.477 133 A N 1.832 124.543 122.820 -0.181 0.000 2.332 133 A HA 0.728 5.049 4.320 0.002 0.000 0.300 133 A C -0.249 177.165 177.584 -0.282 0.000 1.153 133 A CA -0.692 51.133 52.037 -0.353 0.000 0.764 133 A CB 0.900 19.500 19.000 -0.668 0.000 1.174 133 A HN 0.646 nan 8.150 nan 0.000 0.467 134 S N 1.209 116.761 115.700 -0.248 0.000 2.437 134 S HA 0.539 5.010 4.470 0.002 0.000 0.305 134 S C -0.254 174.243 174.600 -0.171 0.000 1.109 134 S CA -0.472 57.617 58.200 -0.184 0.000 1.099 134 S CB 1.290 64.419 63.200 -0.118 0.000 1.004 134 S HN 0.591 nan 8.310 nan 0.000 0.475 135 V N 4.153 123.961 119.914 -0.177 0.000 2.384 135 V HA 0.432 4.553 4.120 0.002 0.000 0.287 135 V C -0.239 175.941 176.094 0.143 0.000 1.020 135 V CA -0.707 61.578 62.300 -0.025 0.000 0.850 135 V CB 1.399 33.184 31.823 -0.063 0.000 0.987 135 V HN 0.651 nan 8.190 nan 0.000 0.436 136 V N 4.056 124.196 119.914 0.377 0.000 2.435 136 V HA 0.372 4.493 4.120 0.002 0.000 0.290 136 V C -0.017 176.479 176.094 0.671 0.000 1.030 136 V CA -0.455 62.133 62.300 0.480 0.000 0.881 136 V CB 1.685 33.692 31.823 0.306 0.000 0.983 136 V HN 1.014 nan 8.190 nan 0.000 0.445 137 c N 7.352 126.322 118.600 0.617 0.000 2.298 137 c HA 0.754 5.325 4.570 0.002 0.000 0.323 137 c C -0.415 173.864 174.090 0.314 0.000 1.284 137 c CA -0.663 55.877 56.329 0.352 0.000 1.577 137 c CB 0.174 42.672 42.510 -0.019 0.000 2.249 137 c HN 0.844 nan 8.230 nan 0.000 0.497 138 L N 6.954 128.394 121.223 0.362 0.000 2.295 138 L HA 0.753 5.095 4.340 0.002 0.000 0.285 138 L C -1.127 175.917 176.870 0.289 0.000 1.035 138 L CA -0.039 55.024 54.840 0.371 0.000 0.806 138 L CB 1.234 43.603 42.059 0.517 0.000 1.214 138 L HN 0.591 nan 8.230 nan 0.000 0.426 139 L N 5.145 126.512 121.223 0.240 0.000 2.298 139 L HA 0.500 4.841 4.340 0.002 0.000 0.284 139 L C -0.430 176.678 176.870 0.396 0.000 1.013 139 L CA -0.093 54.857 54.840 0.182 0.000 0.824 139 L CB 1.143 43.165 42.059 -0.061 0.000 1.221 139 L HN 0.654 nan 8.230 nan 0.000 0.418 140 N N 2.123 121.054 118.700 0.385 0.000 2.400 140 N HA 0.370 5.111 4.740 0.002 0.000 0.288 140 N C -0.685 175.022 175.510 0.329 0.000 1.024 140 N CA -0.420 52.847 53.050 0.361 0.000 0.894 140 N CB 0.667 39.385 38.487 0.385 0.000 1.173 140 N HN 0.473 nan 8.380 nan 0.000 0.487 141 N N 1.585 120.401 118.700 0.194 0.000 2.607 141 N HA -0.226 4.515 4.740 0.002 0.000 0.285 141 N C -1.569 174.036 175.510 0.158 0.000 1.151 141 N CA 1.111 54.208 53.050 0.079 0.000 0.749 141 N CB -1.207 37.321 38.487 0.069 0.000 0.923 141 N HN 0.452 nan 8.380 nan 0.000 0.552 142 F N -1.136 118.857 119.950 0.072 0.000 2.598 142 F HA 0.850 5.378 4.527 0.002 0.000 0.327 142 F C -0.450 175.497 175.800 0.245 0.000 1.057 142 F CA -1.473 56.556 58.000 0.048 0.000 0.957 142 F CB 1.403 40.249 39.000 -0.258 0.000 1.278 142 F HN 0.078 nan 8.300 nan 0.000 0.484 143 Y N 2.013 122.526 120.300 0.355 0.000 2.519 143 Y HA 0.566 5.117 4.550 0.002 0.000 0.336 143 Y C -2.911 173.284 175.900 0.492 0.000 1.089 143 Y CA -2.356 55.965 58.100 0.367 0.000 1.025 143 Y CB 2.622 41.189 38.460 0.179 0.000 1.318 143 Y HN 0.501 nan 8.280 nan 0.000 0.452 144 P HA 0.173 nan 4.420 nan 0.000 0.286 144 P C 0.122 177.372 177.300 -0.083 0.000 1.293 144 P CA -0.038 62.569 63.100 -0.821 0.000 0.770 144 P CB 1.046 32.377 31.700 -0.614 0.000 1.206 145 R N -0.457 119.846 120.500 -0.329 0.000 2.115 145 R HA -0.091 4.250 4.340 0.002 0.000 0.230 145 R C 0.077 176.403 176.300 0.044 0.000 1.111 145 R CA 1.008 56.885 56.100 -0.371 0.000 0.976 145 R CB -0.366 29.429 30.300 -0.842 0.000 0.870 145 R HN 0.439 nan 8.270 nan 0.000 0.445 146 E N 0.495 120.698 120.200 0.006 0.000 2.498 146 E HA 0.139 4.491 4.350 0.002 0.000 0.252 146 E C -1.046 175.635 176.600 0.134 0.000 1.025 146 E CA 0.579 57.000 56.400 0.034 0.000 0.938 146 E CB 1.208 30.895 29.700 -0.022 0.000 0.947 146 E HN 0.369 nan 8.360 nan 0.000 0.478 147 A N 3.696 126.552 122.820 0.059 0.000 2.547 147 A HA 0.549 4.870 4.320 0.002 0.000 0.297 147 A C -0.988 176.566 177.584 -0.050 0.000 1.056 147 A CA -0.884 51.143 52.037 -0.016 0.000 0.688 147 A CB 1.388 20.226 19.000 -0.270 0.000 1.282 147 A HN 0.405 nan 8.150 nan 0.000 0.400 148 K N 1.618 121.979 120.400 -0.066 0.000 2.235 148 K HA 0.672 4.993 4.320 0.002 0.000 0.266 148 K C -1.527 175.011 176.600 -0.103 0.000 0.980 148 K CA -0.380 55.868 56.287 -0.065 0.000 0.849 148 K CB 1.422 33.891 32.500 -0.052 0.000 1.098 148 K HN 0.479 nan 8.250 nan 0.000 0.445 149 V N 4.628 124.483 119.914 -0.099 0.000 2.483 149 V HA 0.316 4.437 4.120 0.002 0.000 0.297 149 V C -0.891 175.103 176.094 -0.167 0.000 1.027 149 V CA -0.830 61.371 62.300 -0.165 0.000 0.855 149 V CB 1.574 33.300 31.823 -0.160 0.000 0.995 149 V HN 0.811 nan 8.190 nan 0.000 0.424 150 Q N 3.098 122.756 119.800 -0.237 0.000 2.337 150 Q HA 0.456 4.797 4.340 0.002 0.000 0.270 150 Q C -1.616 174.230 176.000 -0.256 0.000 1.043 150 Q CA -0.490 55.216 55.803 -0.161 0.000 0.794 150 Q CB 2.852 31.541 28.738 -0.081 0.000 1.281 150 Q HN 0.727 nan 8.270 nan 0.000 0.446 151 W N 2.477 123.783 121.300 0.009 0.000 2.338 151 W HA 0.373 5.034 4.660 0.001 0.000 0.307 151 W C 0.028 176.535 176.519 -0.021 0.000 1.167 151 W CA -0.356 56.999 57.345 0.016 0.000 1.208 151 W CB 1.018 30.509 29.460 0.051 0.000 1.228 151 W HN 0.183 nan 8.180 nan 0.000 0.499 152 K N 2.679 123.194 120.400 0.191 0.000 2.345 152 K HA 0.604 4.925 4.320 0.002 0.000 0.255 152 K C -1.286 175.299 176.600 -0.025 0.000 0.934 152 K CA -1.010 55.302 56.287 0.042 0.000 0.801 152 K CB 2.416 34.894 32.500 -0.037 0.000 1.137 152 K HN 0.133 nan 8.250 nan 0.000 0.424 153 V N 3.329 123.150 119.914 -0.156 0.000 2.376 153 V HA 0.105 4.226 4.120 0.002 0.000 0.287 153 V C -0.568 175.254 176.094 -0.454 0.000 1.015 153 V CA -0.621 61.428 62.300 -0.418 0.000 0.834 153 V CB 1.188 32.789 31.823 -0.370 0.000 1.001 153 V HN 0.868 nan 8.190 nan 0.000 0.428 154 D N 4.060 124.202 120.400 -0.430 0.000 2.800 154 D HA -0.205 4.436 4.640 0.002 0.000 0.232 154 D C 0.997 177.175 176.300 -0.204 0.000 1.137 154 D CA 1.423 55.248 54.000 -0.292 0.000 0.718 154 D CB -1.046 39.575 40.800 -0.299 0.000 1.084 154 D HN 0.920 nan 8.370 nan 0.000 0.432 155 N N -2.337 116.257 118.700 -0.176 0.000 2.955 155 N HA -0.254 4.487 4.740 0.002 0.000 0.230 155 N C -0.131 175.316 175.510 -0.105 0.000 0.891 155 N CA 1.562 54.541 53.050 -0.119 0.000 1.002 155 N CB -0.882 37.548 38.487 -0.094 0.000 1.063 155 N HN 0.600 nan 8.380 nan 0.000 0.601 156 A N 0.410 123.149 122.820 -0.134 0.000 2.309 156 A HA 0.508 4.829 4.320 0.002 0.000 0.290 156 A C 0.198 177.744 177.584 -0.064 0.000 1.206 156 A CA -0.352 51.623 52.037 -0.104 0.000 0.850 156 A CB 0.373 19.288 19.000 -0.142 0.000 1.118 156 A HN 0.380 nan 8.150 nan 0.000 0.523 157 L N 2.705 123.908 121.223 -0.032 0.000 2.499 157 L HA 0.165 4.506 4.340 0.002 0.000 0.273 157 L C 0.078 176.963 176.870 0.024 0.000 1.195 157 L CA 0.931 55.773 54.840 0.003 0.000 0.882 157 L CB 0.348 42.407 42.059 -0.000 0.000 1.133 157 L HN 0.689 nan 8.230 nan 0.000 0.483 158 Q N 3.424 123.268 119.800 0.074 0.000 2.266 158 Q HA 0.681 5.022 4.340 0.002 0.000 0.261 158 Q C -0.745 175.311 176.000 0.094 0.000 0.985 158 Q CA -0.471 55.384 55.803 0.086 0.000 0.873 158 Q CB 1.928 30.747 28.738 0.135 0.000 1.306 158 Q HN 0.808 nan 8.270 nan 0.000 0.447 159 S N -2.120 113.621 115.700 0.068 0.000 2.579 159 S HA 0.704 5.175 4.470 0.002 0.000 0.272 159 S C 0.458 175.088 174.600 0.049 0.000 1.141 159 S CA -0.205 58.034 58.200 0.065 0.000 0.843 159 S CB 1.722 64.951 63.200 0.048 0.000 1.122 159 S HN 0.939 nan 8.310 nan 0.000 0.468 160 G N 1.594 110.423 108.800 0.048 0.000 2.184 160 G HA2 -0.300 3.661 3.960 0.002 0.000 0.264 160 G HA3 -0.300 3.661 3.960 0.002 0.000 0.264 160 G C 0.179 175.094 174.900 0.026 0.000 0.975 160 G CA 0.583 45.704 45.100 0.035 0.000 0.642 160 G HN 1.527 nan 8.290 nan 0.000 0.536 161 N N -0.400 118.314 118.700 0.023 0.000 2.241 161 N HA 0.335 5.076 4.740 0.002 0.000 0.238 161 N C 0.168 175.648 175.510 -0.049 0.000 1.244 161 N CA 0.724 53.767 53.050 -0.012 0.000 0.880 161 N CB 0.197 38.673 38.487 -0.017 0.000 1.179 161 N HN 0.967 nan 8.380 nan 0.000 0.513 162 S N -0.840 114.863 115.700 0.006 0.000 2.595 162 S HA 0.645 5.116 4.470 0.002 0.000 0.281 162 S C -1.121 173.528 174.600 0.081 0.000 1.117 162 S CA -0.721 57.496 58.200 0.028 0.000 0.873 162 S CB 2.426 65.707 63.200 0.134 0.000 1.108 162 S HN 0.122 nan 8.310 nan 0.000 0.477 163 Q N 0.464 120.322 119.800 0.096 0.000 2.331 163 Q HA 0.451 4.792 4.340 0.002 0.000 0.272 163 Q C -1.327 174.746 176.000 0.122 0.000 1.062 163 Q CA -0.587 55.271 55.803 0.091 0.000 0.806 163 Q CB 2.774 31.546 28.738 0.056 0.000 1.312 163 Q HN 0.748 nan 8.270 nan 0.000 0.431 164 E N 0.671 120.938 120.200 0.112 0.000 2.227 164 E HA 0.590 4.941 4.350 0.002 0.000 0.268 164 E C -0.998 175.658 176.600 0.094 0.000 0.990 164 E CA -0.561 55.909 56.400 0.118 0.000 0.856 164 E CB 2.099 31.865 29.700 0.109 0.000 1.159 164 E HN 0.260 nan 8.360 nan 0.000 0.401 165 S N 0.976 116.737 115.700 0.102 0.000 2.575 165 S HA 0.442 4.913 4.470 0.002 0.000 0.278 165 S C -1.341 173.320 174.600 0.103 0.000 1.139 165 S CA -0.657 57.595 58.200 0.087 0.000 0.954 165 S CB 1.158 64.402 63.200 0.074 0.000 1.054 165 S HN 0.241 nan 8.310 nan 0.000 0.483 166 V N 4.009 123.977 119.914 0.091 0.000 2.555 166 V HA 0.555 4.676 4.120 0.002 0.000 0.302 166 V C 0.725 176.879 176.094 0.100 0.000 1.038 166 V CA -0.851 61.512 62.300 0.104 0.000 0.887 166 V CB 1.657 33.524 31.823 0.073 0.000 0.991 166 V HN 0.998 nan 8.190 nan 0.000 0.434 167 T N 1.060 115.680 114.554 0.109 0.000 2.813 167 T HA 0.311 4.662 4.350 0.002 0.000 0.297 167 T C 0.079 174.866 174.700 0.145 0.000 1.036 167 T CA -0.589 61.567 62.100 0.093 0.000 1.044 167 T CB 0.824 69.725 68.868 0.055 0.000 0.993 167 T HN 0.596 nan 8.240 nan 0.000 0.535 168 E N 0.799 121.057 120.200 0.095 0.000 2.392 168 E HA 0.055 4.406 4.350 0.002 0.000 0.259 168 E C 0.286 176.881 176.600 -0.009 0.000 1.108 168 E CA -0.183 56.277 56.400 0.100 0.000 0.916 168 E CB 0.560 30.294 29.700 0.056 0.000 0.989 168 E HN 0.742 nan 8.360 nan 0.000 0.432 169 Q N 1.524 121.253 119.800 -0.118 0.000 2.283 169 Q HA -0.105 4.236 4.340 0.002 0.000 0.301 169 Q C -0.581 175.252 176.000 -0.278 0.000 1.063 169 Q CA 0.314 55.818 55.803 -0.500 0.000 0.952 169 Q CB 0.390 28.843 28.738 -0.475 0.000 1.166 169 Q HN 0.322 nan 8.270 nan 0.000 0.381 170 D N 2.553 122.776 120.400 -0.296 0.000 2.414 170 D HA 0.101 4.742 4.640 0.002 0.000 0.242 170 D C 0.967 177.182 176.300 -0.142 0.000 1.129 170 D CA 0.921 54.819 54.000 -0.171 0.000 0.885 170 D CB 0.910 41.620 40.800 -0.152 0.000 1.198 170 D HN 0.705 nan 8.370 nan 0.000 0.437 171 S N 2.674 118.322 115.700 -0.086 0.000 2.402 171 S HA -0.085 4.386 4.470 0.002 0.000 0.229 171 S C 1.989 176.552 174.600 -0.062 0.000 1.021 171 S CA 1.758 59.922 58.200 -0.060 0.000 0.974 171 S CB -0.545 62.638 63.200 -0.027 0.000 0.800 171 S HN 0.532 nan 8.310 nan 0.000 0.484 172 K N 1.119 121.481 120.400 -0.063 0.000 2.128 172 K HA 0.093 4.414 4.320 0.002 0.000 0.202 172 K C 1.458 178.015 176.600 -0.072 0.000 1.050 172 K CA 1.469 57.724 56.287 -0.053 0.000 0.966 172 K CB -0.409 32.068 32.500 -0.038 0.000 0.759 172 K HN 0.704 nan 8.250 nan 0.000 0.454 173 D N -2.449 117.895 120.400 -0.093 0.000 2.500 173 D HA 0.137 4.778 4.640 0.002 0.000 0.217 173 D C 0.030 176.233 176.300 -0.162 0.000 1.159 173 D CA 0.717 54.654 54.000 -0.104 0.000 0.828 173 D CB 0.235 40.992 40.800 -0.071 0.000 1.039 173 D HN 0.092 nan 8.370 nan 0.000 0.512 174 S N -0.483 115.092 115.700 -0.208 0.000 3.476 174 S HA -0.172 4.299 4.470 0.002 0.000 0.309 174 S C 0.549 174.947 174.600 -0.337 0.000 1.222 174 S CA 1.095 59.113 58.200 -0.303 0.000 0.922 174 S CB -2.490 60.502 63.200 -0.347 0.000 1.023 174 S HN 0.856 nan 8.310 nan 0.000 0.591 175 T N -1.132 113.252 114.554 -0.284 0.000 2.912 175 T HA 0.725 5.076 4.350 0.002 0.000 0.280 175 T C -0.198 174.186 174.700 -0.525 0.000 0.989 175 T CA -0.595 61.346 62.100 -0.265 0.000 0.995 175 T CB 0.890 69.687 68.868 -0.119 0.000 1.077 175 T HN 0.175 nan 8.240 nan 0.000 0.531 176 Y N -0.548 119.523 120.300 -0.383 0.000 2.528 176 Y HA 0.646 5.197 4.550 0.002 0.000 0.335 176 Y C 0.707 176.190 175.900 -0.694 0.000 1.093 176 Y CA -0.867 56.914 58.100 -0.531 0.000 1.134 176 Y CB 2.263 40.320 38.460 -0.672 0.000 1.253 176 Y HN 0.730 nan 8.280 nan 0.000 0.478 177 S N 1.729 117.331 115.700 -0.163 0.000 2.638 177 S HA 0.767 5.238 4.470 0.002 0.000 0.302 177 S C -1.650 173.074 174.600 0.205 0.000 1.096 177 S CA -0.832 57.400 58.200 0.053 0.000 0.953 177 S CB 1.851 65.111 63.200 0.100 0.000 1.107 177 S HN 0.575 nan 8.310 nan 0.000 0.503 178 L N 1.958 123.403 121.223 0.370 0.000 2.482 178 L HA 0.664 5.005 4.340 0.002 0.000 0.263 178 L C -0.998 176.014 176.870 0.236 0.000 0.957 178 L CA -0.273 54.750 54.840 0.305 0.000 0.836 178 L CB 1.959 44.259 42.059 0.402 0.000 1.324 178 L HN 0.798 nan 8.230 nan 0.000 0.406 179 S N 2.077 117.889 115.700 0.187 0.000 2.501 179 S HA 0.727 5.198 4.470 0.002 0.000 0.301 179 S C -0.659 174.059 174.600 0.198 0.000 1.096 179 S CA -0.575 57.741 58.200 0.192 0.000 1.063 179 S CB 1.847 65.142 63.200 0.160 0.000 1.042 179 S HN 0.644 nan 8.310 nan 0.000 0.494 180 S N 1.714 117.571 115.700 0.261 0.000 2.519 180 S HA 0.655 5.126 4.470 0.002 0.000 0.309 180 S C -0.982 173.919 174.600 0.502 0.000 1.100 180 S CA -0.460 57.957 58.200 0.360 0.000 1.059 180 S CB 1.000 64.425 63.200 0.375 0.000 1.008 180 S HN 0.804 nan 8.310 nan 0.000 0.478 181 T N 5.527 120.275 114.554 0.322 0.000 2.833 181 T HA 0.368 4.720 4.350 0.002 0.000 0.297 181 T C -0.739 173.904 174.700 -0.096 0.000 1.015 181 T CA -0.388 61.795 62.100 0.137 0.000 0.963 181 T CB 0.806 69.714 68.868 0.067 0.000 0.955 181 T HN 0.577 nan 8.240 nan 0.000 0.449 182 L N 4.318 125.240 121.223 -0.502 0.000 2.281 182 L HA 0.539 4.880 4.340 0.002 0.000 0.285 182 L C -0.167 176.472 176.870 -0.384 0.000 1.074 182 L CA 0.474 54.866 54.840 -0.747 0.000 0.817 182 L CB 0.663 41.732 42.059 -1.649 0.000 1.168 182 L HN 0.535 nan 8.230 nan 0.000 0.434 183 T N 6.630 121.049 114.554 -0.226 0.000 2.792 183 T HA 0.646 4.997 4.350 0.002 0.000 0.280 183 T C -0.274 174.374 174.700 -0.086 0.000 0.990 183 T CA -0.379 61.637 62.100 -0.139 0.000 0.960 183 T CB 0.878 69.692 68.868 -0.091 0.000 0.939 183 T HN 0.455 nan 8.240 nan 0.000 0.439 184 L N 0.849 122.036 121.223 -0.060 0.000 2.230 184 L HA 0.610 4.951 4.340 0.002 0.000 0.255 184 L C 0.443 177.319 176.870 0.009 0.000 1.039 184 L CA -1.268 53.579 54.840 0.012 0.000 0.846 184 L CB 1.828 43.949 42.059 0.104 0.000 1.419 184 L HN 0.473 nan 8.230 nan 0.000 0.435 185 S N 0.007 115.732 115.700 0.042 0.000 2.585 185 S HA 0.047 4.518 4.470 0.002 0.000 0.273 185 S C 0.917 175.561 174.600 0.072 0.000 1.339 185 S CA -0.320 57.904 58.200 0.039 0.000 1.028 185 S CB 1.165 64.388 63.200 0.040 0.000 0.906 185 S HN 0.571 nan 8.310 nan 0.000 0.528 186 K N 1.830 122.260 120.400 0.050 0.000 2.063 186 K HA -0.180 4.141 4.320 0.002 0.000 0.208 186 K C 2.067 178.736 176.600 0.115 0.000 1.048 186 K CA 1.476 57.817 56.287 0.090 0.000 0.928 186 K CB -0.476 32.051 32.500 0.045 0.000 0.713 186 K HN 0.681 nan 8.250 nan 0.000 0.442 187 A N 1.699 124.557 122.820 0.065 0.000 1.883 187 A HA -0.206 4.115 4.320 0.002 0.000 0.217 187 A C 1.665 179.268 177.584 0.031 0.000 1.186 187 A CA 2.156 54.216 52.037 0.038 0.000 0.624 187 A CB -0.549 18.463 19.000 0.021 0.000 0.822 187 A HN 0.420 nan 8.150 nan 0.000 0.444 188 D N -2.173 118.264 120.400 0.062 0.000 2.194 188 D HA -0.073 4.568 4.640 0.002 0.000 0.204 188 D C 1.638 178.021 176.300 0.138 0.000 0.964 188 D CA 1.120 55.159 54.000 0.065 0.000 0.846 188 D CB -0.420 40.447 40.800 0.111 0.000 0.962 188 D HN 0.581 nan 8.370 nan 0.000 0.490 189 Y N 2.251 122.593 120.300 0.071 0.000 2.145 189 Y HA -0.220 4.331 4.550 0.002 0.000 0.286 189 Y C 2.122 178.102 175.900 0.132 0.000 1.145 189 Y CA 1.620 59.796 58.100 0.127 0.000 1.148 189 Y CB -0.225 38.239 38.460 0.008 0.000 0.981 189 Y HN -0.164 nan 8.280 nan 0.000 0.507 190 E N 0.181 120.388 120.200 0.012 0.000 2.516 190 E HA -0.071 4.280 4.350 0.002 0.000 0.199 190 E C 1.731 178.253 176.600 -0.131 0.000 1.069 190 E CA 0.654 57.004 56.400 -0.082 0.000 0.876 190 E CB -0.239 29.470 29.700 0.015 0.000 0.843 190 E HN 0.543 nan 8.360 nan 0.000 0.530 191 K N -0.300 119.968 120.400 -0.219 0.000 2.305 191 K HA 0.033 4.354 4.320 0.002 0.000 0.199 191 K C 0.432 176.716 176.600 -0.527 0.000 1.047 191 K CA 0.598 56.635 56.287 -0.415 0.000 0.976 191 K CB 0.146 32.270 32.500 -0.628 0.000 0.765 191 K HN 0.389 nan 8.250 nan 0.000 0.474 192 H N -0.721 118.329 119.070 -0.034 0.000 2.834 192 H HA 0.234 4.791 4.556 0.002 0.000 0.369 192 H C 0.446 175.717 175.328 -0.095 0.000 1.174 192 H CA -0.541 55.444 56.048 -0.106 0.000 1.165 192 H CB 2.267 31.901 29.762 -0.214 0.000 1.820 192 H HN -0.207 nan 8.280 nan 0.000 0.558 193 K N 0.584 120.969 120.400 -0.024 0.000 2.266 193 K HA 0.200 4.521 4.320 0.002 0.000 0.209 193 K C -0.156 176.406 176.600 -0.064 0.000 1.065 193 K CA 0.314 56.598 56.287 -0.004 0.000 0.946 193 K CB 0.680 33.174 32.500 -0.011 0.000 1.069 193 K HN 0.205 nan 8.250 nan 0.000 0.472 194 V N 2.751 122.512 119.914 -0.256 0.000 2.406 194 V HA 0.221 4.342 4.120 0.002 0.000 0.272 194 V C -1.088 174.645 176.094 -0.602 0.000 1.043 194 V CA -0.482 61.641 62.300 -0.295 0.000 0.915 194 V CB 0.518 32.220 31.823 -0.201 0.000 0.988 194 V HN 0.138 nan 8.190 nan 0.000 0.466 195 Y N 2.981 122.987 120.300 -0.491 0.000 2.328 195 Y HA 0.737 5.288 4.550 0.002 0.000 0.336 195 Y C 0.310 176.032 175.900 -0.296 0.000 0.960 195 Y CA -0.452 57.385 58.100 -0.440 0.000 1.134 195 Y CB 2.012 39.997 38.460 -0.792 0.000 1.166 195 Y HN 0.735 nan 8.280 nan 0.000 0.464 196 A N 2.171 125.018 122.820 0.045 0.000 2.393 196 A HA 0.757 5.079 4.320 0.002 0.000 0.306 196 A C -0.970 176.553 177.584 -0.100 0.000 1.050 196 A CA -0.779 51.247 52.037 -0.017 0.000 0.724 196 A CB 0.497 19.452 19.000 -0.076 0.000 1.248 196 A HN 0.941 nan 8.150 nan 0.000 0.424 197 c N 0.923 119.333 118.600 -0.317 0.000 2.379 197 c HA 0.835 5.406 4.570 0.002 0.000 0.323 197 c C -0.310 173.565 174.090 -0.358 0.000 1.262 197 c CA -0.640 55.307 56.329 -0.637 0.000 1.581 197 c CB 0.440 42.317 42.510 -1.055 0.000 2.221 197 c HN 0.944 nan 8.230 nan 0.000 0.497 198 E N 2.407 122.419 120.200 -0.314 0.000 2.151 198 E HA 0.623 4.974 4.350 0.002 0.000 0.275 198 E C -1.281 175.196 176.600 -0.206 0.000 0.936 198 E CA -0.419 55.856 56.400 -0.208 0.000 0.777 198 E CB 1.731 31.341 29.700 -0.149 0.000 1.108 198 E HN 0.736 nan 8.360 nan 0.000 0.401 199 V N 3.974 123.781 119.914 -0.179 0.000 2.409 199 V HA 0.345 4.466 4.120 0.002 0.000 0.291 199 V C -0.327 175.692 176.094 -0.125 0.000 1.020 199 V CA -0.594 61.601 62.300 -0.175 0.000 0.848 199 V CB 1.895 33.595 31.823 -0.206 0.000 0.990 199 V HN 0.712 nan 8.190 nan 0.000 0.430 200 T N 4.221 118.713 114.554 -0.104 0.000 2.792 200 T HA 0.675 5.026 4.350 0.002 0.000 0.280 200 T C -0.979 173.712 174.700 -0.016 0.000 0.990 200 T CA -0.430 61.633 62.100 -0.062 0.000 0.960 200 T CB 1.067 69.898 68.868 -0.061 0.000 0.939 200 T HN 0.860 nan 8.240 nan 0.000 0.439 201 H N 0.585 119.580 119.070 -0.124 0.000 3.064 201 H HA 0.302 4.859 4.556 0.002 0.000 0.352 201 H C 0.722 176.013 175.328 -0.062 0.000 1.260 201 H CA -0.601 55.376 56.048 -0.118 0.000 1.160 201 H CB 1.768 31.421 29.762 -0.182 0.000 1.879 201 H HN 0.523 nan 8.280 nan 0.000 0.544 202 Q N 2.221 121.583 119.800 -0.730 0.000 2.135 202 Q HA -0.092 4.249 4.340 0.002 0.000 0.204 202 Q C 1.499 177.358 176.000 -0.234 0.000 0.981 202 Q CA 1.959 57.509 55.803 -0.421 0.000 0.856 202 Q CB -0.347 28.138 28.738 -0.421 0.000 0.902 202 Q HN 0.919 nan 8.270 nan 0.000 0.425 203 G N 0.609 109.294 108.800 -0.191 0.000 2.471 203 G HA2 -0.057 3.904 3.960 0.002 0.000 0.219 203 G HA3 -0.057 3.904 3.960 0.002 0.000 0.219 203 G C 0.523 175.471 174.900 0.080 0.000 1.125 203 G CA 0.080 45.238 45.100 0.097 0.000 0.775 203 G HN 0.215 nan 8.290 nan 0.000 0.548 204 L N 0.968 122.227 121.223 0.061 0.000 2.276 204 L HA 0.235 4.576 4.340 0.002 0.000 0.286 204 L C 1.849 178.713 176.870 -0.010 0.000 1.061 204 L CA -0.477 54.377 54.840 0.022 0.000 0.807 204 L CB 1.747 43.815 42.059 0.014 0.000 1.177 204 L HN 0.120 nan 8.230 nan 0.000 0.429 205 S N 1.872 117.566 115.700 -0.011 0.000 2.370 205 S HA -0.101 4.370 4.470 0.002 0.000 0.226 205 S C 0.745 175.330 174.600 -0.025 0.000 1.033 205 S CA 1.377 59.566 58.200 -0.017 0.000 1.011 205 S CB 0.126 63.317 63.200 -0.014 0.000 0.852 205 S HN 0.838 nan 8.310 nan 0.000 0.457 206 S N -0.420 115.263 115.700 -0.029 0.000 2.579 206 S HA 0.670 5.141 4.470 0.002 0.000 0.272 206 S C -3.339 171.235 174.600 -0.043 0.000 1.141 206 S CA -1.532 56.647 58.200 -0.035 0.000 0.843 206 S CB 1.038 64.217 63.200 -0.033 0.000 1.122 206 S HN 0.051 nan 8.310 nan 0.000 0.468 207 P HA 0.155 nan 4.420 nan 0.000 0.263 207 P C -1.012 176.244 177.300 -0.073 0.000 1.175 207 P CA -0.096 62.965 63.100 -0.065 0.000 0.761 207 P CB 0.232 31.892 31.700 -0.067 0.000 0.794 208 V N 4.301 124.161 119.914 -0.090 0.000 2.398 208 V HA 0.282 4.403 4.120 0.002 0.000 0.286 208 V C 0.321 176.343 176.094 -0.120 0.000 1.026 208 V CA -0.116 62.123 62.300 -0.101 0.000 0.868 208 V CB 1.688 33.444 31.823 -0.113 0.000 0.982 208 V HN 0.506 nan 8.190 nan 0.000 0.443 209 T N 5.669 120.159 114.554 -0.108 0.000 2.794 209 T HA 0.465 4.816 4.350 0.002 0.000 0.280 209 T C -0.365 174.273 174.700 -0.102 0.000 0.987 209 T CA -0.810 61.222 62.100 -0.114 0.000 0.993 209 T CB 1.021 69.832 68.868 -0.095 0.000 0.939 209 T HN 0.384 nan 8.240 nan 0.000 0.449 210 K N 2.830 123.166 120.400 -0.108 0.000 2.307 210 K HA 0.616 4.937 4.320 0.002 0.000 0.263 210 K C -0.156 176.438 176.600 -0.010 0.000 0.973 210 K CA -0.565 55.684 56.287 -0.064 0.000 0.846 210 K CB 1.823 34.272 32.500 -0.084 0.000 1.100 210 K HN 0.800 nan 8.250 nan 0.000 0.438 211 S N 1.741 117.461 115.700 0.032 0.000 2.667 211 S HA 0.863 5.334 4.470 0.002 0.000 0.292 211 S C -0.676 174.028 174.600 0.173 0.000 1.126 211 S CA -0.845 57.379 58.200 0.041 0.000 0.881 211 S CB 1.274 64.454 63.200 -0.032 0.000 1.132 211 S HN 0.462 nan 8.310 nan 0.000 0.492 212 F N -1.041 118.994 119.950 0.141 0.000 2.654 212 F HA 0.751 5.279 4.527 0.002 0.000 0.308 212 F C -1.471 174.432 175.800 0.171 0.000 1.108 212 F CA -1.131 56.951 58.000 0.136 0.000 0.957 212 F CB 0.713 39.799 39.000 0.144 0.000 1.309 212 F HN 0.480 nan 8.300 nan 0.000 0.446 213 N N 1.830 120.721 118.700 0.318 0.000 2.426 213 N HA 0.326 5.067 4.740 0.002 0.000 0.275 213 N C -0.833 174.918 175.510 0.402 0.000 1.019 213 N CA -0.677 52.517 53.050 0.240 0.000 0.941 213 N CB 1.322 39.888 38.487 0.133 0.000 1.123 213 N HN 0.667 nan 8.380 nan 0.000 0.486 214 R N 1.958 122.683 120.500 0.376 0.000 2.522 214 R HA 0.354 4.695 4.340 0.002 0.000 0.284 214 R C 0.540 176.940 176.300 0.167 0.000 1.032 214 R CA 0.762 57.046 56.100 0.308 0.000 1.049 214 R CB -0.269 30.105 30.300 0.124 0.000 0.956 214 R HN 0.796 nan 8.270 nan 0.000 0.422 215 G N 0.000 108.888 108.800 0.146 0.000 5.446 215 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 215 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 215 G CA 0.000 45.156 45.100 0.093 0.000 0.502 215 G HN 0.000 nan 8.290 nan 0.000 0.925