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 2bnq_1_D DATA FIRST_RESID 2 DATA SEQUENCE QEVTQIPAAL SVPEGENLVL NcSFTDSAIY NLQWFRQDPG KGLTSLLLIQ DATA SEQUENCE SSQREQTSGR LNASLDKSSG RSTLYIAASQ PGDSATYLcA VRPTSGGSYI DATA SEQUENCE PTFGRGTSLI VHPYIQNPDP AVYQLRDSKS SDKSVcLFTD FDSQTNVSQS DATA SEQUENCE KDSDVYITDK CVLDMRSMDF KSNSAVAWSN KSDFAcANAF NNSIIPEDTF DATA SEQUENCE FPS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.023 176.000 0.038 0.000 1.003 2 Q CA 0.000 55.823 55.803 0.034 0.000 1.022 2 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 3 E N 0.925 121.159 120.200 0.057 0.000 2.246 3 E HA 0.483 4.833 4.350 0.000 0.000 0.266 3 E C -1.290 175.356 176.600 0.077 0.000 0.880 3 E CA -0.573 55.859 56.400 0.054 0.000 0.762 3 E CB 3.011 32.736 29.700 0.042 0.000 1.180 3 E HN -0.067 nan 8.360 nan 0.000 0.416 4 V N 2.470 122.423 119.914 0.065 0.000 2.417 4 V HA 0.472 4.592 4.120 0.000 0.000 0.291 4 V C -0.009 176.119 176.094 0.055 0.000 1.024 4 V CA -0.531 61.813 62.300 0.073 0.000 0.861 4 V CB 1.587 33.426 31.823 0.026 0.000 0.985 4 V HN 0.843 nan 8.190 nan 0.000 0.436 5 T N 2.078 116.665 114.554 0.055 0.000 2.876 5 T HA 0.697 5.047 4.350 0.000 0.000 0.289 5 T C -0.873 173.859 174.700 0.053 0.000 1.014 5 T CA -0.842 61.286 62.100 0.047 0.000 0.986 5 T CB 1.982 70.871 68.868 0.036 0.000 1.021 5 T HN 0.562 nan 8.240 nan 0.000 0.458 6 Q N 2.231 122.070 119.800 0.064 0.000 2.347 6 Q HA 0.545 4.885 4.340 0.000 0.000 0.265 6 Q C -1.132 174.918 176.000 0.084 0.000 1.024 6 Q CA -0.857 55.001 55.803 0.092 0.000 0.731 6 Q CB 1.689 30.500 28.738 0.121 0.000 1.245 6 Q HN 0.573 nan 8.270 nan 0.000 0.472 7 I N 3.259 123.873 120.570 0.074 0.000 2.533 7 I HA 0.425 4.595 4.170 0.000 0.000 0.290 7 I C -2.326 173.823 176.117 0.052 0.000 1.056 7 I CA -2.585 58.749 61.300 0.057 0.000 1.057 7 I CB 1.541 39.565 38.000 0.040 0.000 1.240 7 I HN 0.349 nan 8.210 nan 0.000 0.423 8 P HA 0.217 nan 4.420 nan 0.000 0.269 8 P C 0.414 177.754 177.300 0.067 0.000 1.215 8 P CA -0.207 62.923 63.100 0.050 0.000 0.780 8 P CB 0.909 32.634 31.700 0.042 0.000 0.898 9 A N 1.187 124.046 122.820 0.065 0.000 2.218 9 A HA 0.468 4.788 4.320 0.000 0.000 0.209 9 A C 0.828 178.461 177.584 0.081 0.000 1.168 9 A CA 1.016 53.099 52.037 0.076 0.000 0.804 9 A CB -0.408 18.630 19.000 0.064 0.000 0.834 9 A HN 0.615 nan 8.150 nan 0.000 0.482 10 A N -0.803 122.059 122.820 0.071 0.000 2.520 10 A HA 0.688 5.008 4.320 0.000 0.000 0.298 10 A C -1.483 176.138 177.584 0.062 0.000 1.051 10 A CA -0.389 51.691 52.037 0.071 0.000 0.690 10 A CB 1.224 20.263 19.000 0.065 0.000 1.281 10 A HN 0.696 nan 8.150 nan 0.000 0.402 11 L N 1.124 122.383 121.223 0.061 0.000 2.455 11 L HA 0.791 5.131 4.340 0.000 0.000 0.264 11 L C -0.460 176.443 176.870 0.055 0.000 0.968 11 L CA 0.114 54.983 54.840 0.048 0.000 0.827 11 L CB 2.265 44.337 42.059 0.022 0.000 1.317 11 L HN 0.724 nan 8.230 nan 0.000 0.407 12 S N 3.393 119.139 115.700 0.078 0.000 2.519 12 S HA 0.883 5.353 4.470 0.000 0.000 0.309 12 S C -1.546 173.137 174.600 0.137 0.000 1.100 12 S CA -0.414 57.864 58.200 0.131 0.000 1.059 12 S CB 1.354 64.688 63.200 0.224 0.000 1.008 12 S HN 0.734 nan 8.310 nan 0.000 0.478 13 V N 6.227 126.229 119.914 0.146 0.000 2.971 13 V HA 0.711 4.831 4.120 0.000 0.000 0.309 13 V C -2.848 173.345 176.094 0.165 0.000 1.130 13 V CA -2.228 60.145 62.300 0.123 0.000 0.964 13 V CB 2.550 34.400 31.823 0.045 0.000 1.029 13 V HN 0.747 nan 8.190 nan 0.000 0.427 14 P HA 0.245 nan 4.420 nan 0.000 0.275 14 P C -0.886 176.466 177.300 0.086 0.000 1.228 14 P CA -0.089 63.093 63.100 0.136 0.000 0.786 14 P CB 0.466 32.223 31.700 0.096 0.000 0.927 15 E N 1.768 122.026 120.200 0.097 0.000 2.502 15 E HA 0.128 4.478 4.350 0.000 0.000 0.261 15 E C 0.986 177.590 176.600 0.007 0.000 0.974 15 E CA 1.000 57.432 56.400 0.053 0.000 0.936 15 E CB -0.496 29.251 29.700 0.077 0.000 0.926 15 E HN 0.746 nan 8.360 nan 0.000 0.459 16 G N 3.655 112.449 108.800 -0.010 0.000 2.254 16 G HA2 -0.276 3.685 3.960 0.000 0.000 0.225 16 G HA3 -0.276 3.685 3.960 0.000 0.000 0.225 16 G C 0.079 174.961 174.900 -0.030 0.000 1.003 16 G CA 0.180 45.259 45.100 -0.035 0.000 0.622 16 G HN 0.610 nan 8.290 nan 0.000 0.507 17 E N 0.862 121.052 120.200 -0.017 0.000 2.366 17 E HA 0.365 4.715 4.350 0.000 0.000 0.266 17 E C 0.024 176.615 176.600 -0.016 0.000 1.051 17 E CA -0.317 56.074 56.400 -0.014 0.000 0.884 17 E CB 0.348 30.047 29.700 -0.001 0.000 1.006 17 E HN 0.512 nan 8.360 nan 0.000 0.417 18 N N 2.134 120.826 118.700 -0.013 0.000 2.458 18 N HA 0.228 4.968 4.740 0.000 0.000 0.270 18 N C -0.876 174.633 175.510 -0.001 0.000 1.102 18 N CA -0.402 52.643 53.050 -0.008 0.000 0.967 18 N CB 0.495 38.979 38.487 -0.005 0.000 1.078 18 N HN 0.212 nan 8.380 nan 0.000 0.471 19 L N -0.370 120.843 121.223 -0.017 0.000 2.303 19 L HA 0.892 5.233 4.340 0.000 0.000 0.266 19 L C -0.869 175.966 176.870 -0.058 0.000 1.011 19 L CA -1.058 53.757 54.840 -0.042 0.000 0.818 19 L CB 1.230 43.238 42.059 -0.086 0.000 1.326 19 L HN 0.137 nan 8.230 nan 0.000 0.435 20 V N 2.187 122.040 119.914 -0.103 0.000 2.525 20 V HA 0.504 4.625 4.120 0.000 0.000 0.299 20 V C -0.325 175.635 176.094 -0.223 0.000 1.034 20 V CA -0.350 61.823 62.300 -0.211 0.000 0.863 20 V CB 1.507 33.249 31.823 -0.135 0.000 0.999 20 V HN 0.661 nan 8.190 nan 0.000 0.423 21 L N 4.462 125.490 121.223 -0.325 0.000 2.317 21 L HA 0.597 4.937 4.340 0.000 0.000 0.281 21 L C -0.237 176.596 176.870 -0.061 0.000 1.024 21 L CA -0.476 54.251 54.840 -0.188 0.000 0.810 21 L CB 1.848 43.734 42.059 -0.288 0.000 1.240 21 L HN 0.650 nan 8.230 nan 0.000 0.427 22 N N 1.330 120.097 118.700 0.112 0.000 2.417 22 N HA 0.603 5.343 4.740 0.000 0.000 0.300 22 N C -1.268 174.421 175.510 0.297 0.000 1.102 22 N CA -0.532 52.620 53.050 0.171 0.000 0.886 22 N CB 2.276 40.806 38.487 0.072 0.000 1.203 22 N HN 0.420 nan 8.380 nan 0.000 0.496 23 c N 1.010 119.769 118.600 0.265 0.000 2.609 23 c HA 0.716 5.286 4.570 0.000 0.000 0.313 23 c C -1.051 173.101 174.090 0.103 0.000 1.175 23 c CA -0.147 56.273 56.329 0.151 0.000 1.434 23 c CB 0.537 43.068 42.510 0.035 0.000 2.005 23 c HN 0.721 nan 8.230 nan 0.000 0.471 24 S N 3.357 119.098 115.700 0.067 0.000 2.547 24 S HA 0.876 5.346 4.470 0.000 0.000 0.281 24 S C -1.184 173.451 174.600 0.057 0.000 1.118 24 S CA -0.387 57.785 58.200 -0.046 0.000 0.947 24 S CB 1.209 64.373 63.200 -0.061 0.000 1.053 24 S HN 0.703 nan 8.310 nan 0.000 0.482 25 F N -0.930 119.006 119.950 -0.024 0.000 2.578 25 F HA 0.563 5.090 4.527 0.000 0.000 0.311 25 F C 1.146 176.936 175.800 -0.016 0.000 1.094 25 F CA -1.025 56.957 58.000 -0.029 0.000 0.923 25 F CB 0.630 39.602 39.000 -0.046 0.000 1.230 25 F HN 0.518 nan 8.300 nan 0.000 0.450 26 T N -3.134 111.499 114.554 0.131 0.000 3.023 26 T HA -0.006 4.344 4.350 0.000 0.000 0.266 26 T C 0.056 174.812 174.700 0.094 0.000 1.093 26 T CA 0.959 63.095 62.100 0.060 0.000 1.129 26 T CB -0.200 68.695 68.868 0.044 0.000 0.899 26 T HN 0.600 nan 8.240 nan 0.000 0.491 27 D N 0.579 121.086 120.400 0.179 0.000 2.381 27 D HA 0.424 5.064 4.640 0.000 0.000 0.235 27 D C 0.447 176.899 176.300 0.253 0.000 1.068 27 D CA -0.426 53.664 54.000 0.149 0.000 0.832 27 D CB 1.823 42.674 40.800 0.085 0.000 1.101 27 D HN 0.010 nan 8.370 nan 0.000 0.515 28 S N 1.840 117.663 115.700 0.206 0.000 2.515 28 S HA 0.030 4.500 4.470 0.000 0.000 0.231 28 S C 1.092 175.779 174.600 0.145 0.000 0.987 28 S CA 0.165 58.518 58.200 0.255 0.000 0.936 28 S CB 0.079 63.373 63.200 0.155 0.000 0.766 28 S HN 0.607 nan 8.310 nan 0.000 0.528 29 A N 2.337 125.206 122.820 0.082 0.000 3.026 29 A HA 0.449 4.769 4.320 0.000 0.000 0.272 29 A C 0.341 177.930 177.584 0.008 0.000 1.782 29 A CA -0.422 51.639 52.037 0.039 0.000 1.451 29 A CB -1.102 17.912 19.000 0.024 0.000 1.081 29 A HN 0.572 nan 8.150 nan 0.000 0.611 30 I N -3.696 116.866 120.570 -0.014 0.000 2.693 30 I HA 0.504 4.675 4.170 0.000 0.000 0.303 30 I C 0.579 176.703 176.117 0.011 0.000 1.025 30 I CA -1.009 60.253 61.300 -0.064 0.000 1.086 30 I CB 1.531 39.380 38.000 -0.251 0.000 1.268 30 I HN 0.352 nan 8.210 nan 0.000 0.440 31 Y N 3.375 123.611 120.300 -0.107 0.000 2.397 31 Y HA 0.138 4.688 4.550 0.000 0.000 0.292 31 Y C 0.412 176.267 175.900 -0.074 0.000 1.115 31 Y CA 0.790 58.849 58.100 -0.069 0.000 1.208 31 Y CB 0.503 38.934 38.460 -0.048 0.000 1.046 31 Y HN 0.941 nan 8.280 nan 0.000 0.552 32 N N -0.696 117.963 118.700 -0.067 0.000 3.116 32 N HA 0.285 5.026 4.740 0.000 0.000 0.244 32 N C -2.322 173.081 175.510 -0.178 0.000 1.485 32 N CA -0.825 52.137 53.050 -0.147 0.000 0.884 32 N CB 1.537 39.960 38.487 -0.108 0.000 1.415 32 N HN 0.113 nan 8.380 nan 0.000 0.524 33 L N -0.717 120.402 121.223 -0.173 0.000 2.436 33 L HA 0.595 4.935 4.340 0.000 0.000 0.268 33 L C -1.378 175.388 176.870 -0.174 0.000 0.974 33 L CA -0.280 54.422 54.840 -0.229 0.000 0.826 33 L CB 1.973 43.901 42.059 -0.217 0.000 1.291 33 L HN 0.783 nan 8.230 nan 0.000 0.406 34 Q N 3.147 122.799 119.800 -0.247 0.000 2.356 34 Q HA 0.414 4.754 4.340 0.000 0.000 0.270 34 Q C -2.090 173.706 176.000 -0.339 0.000 1.058 34 Q CA -0.610 55.029 55.803 -0.273 0.000 0.802 34 Q CB 1.913 30.451 28.738 -0.334 0.000 1.303 34 Q HN 0.670 nan 8.270 nan 0.000 0.444 35 W N 3.181 124.302 121.300 -0.298 0.000 2.520 35 W HA 0.585 5.246 4.660 0.000 0.000 0.323 35 W C -0.942 175.412 176.519 -0.274 0.000 1.062 35 W CA -0.212 57.069 57.345 -0.107 0.000 1.215 35 W CB 1.062 30.526 29.460 0.007 0.000 1.340 35 W HN 0.501 nan 8.180 nan 0.000 0.516 36 F N 1.338 121.493 119.950 0.342 0.000 2.640 36 F HA 0.666 5.193 4.527 0.000 0.000 0.324 36 F C -0.020 175.834 175.800 0.089 0.000 1.077 36 F CA -1.641 56.475 58.000 0.193 0.000 0.965 36 F CB 1.707 40.800 39.000 0.155 0.000 1.351 36 F HN 0.206 nan 8.300 nan 0.000 0.487 37 R N 0.849 121.434 120.500 0.141 0.000 2.744 37 R HA 0.739 5.079 4.340 0.000 0.000 0.279 37 R C -1.722 174.521 176.300 -0.096 0.000 0.977 37 R CA -0.974 54.980 56.100 -0.243 0.000 0.906 37 R CB 2.557 32.538 30.300 -0.532 0.000 1.197 37 R HN 0.746 nan 8.270 nan 0.000 0.463 38 Q N 1.799 121.515 119.800 -0.139 0.000 2.289 38 Q HA 0.263 4.604 4.340 0.000 0.000 0.270 38 Q C -1.572 174.386 176.000 -0.069 0.000 1.038 38 Q CA -0.782 54.977 55.803 -0.073 0.000 0.812 38 Q CB 2.360 31.063 28.738 -0.059 0.000 1.300 38 Q HN 0.694 nan 8.270 nan 0.000 0.427 39 D N 5.056 125.430 120.400 -0.044 0.000 2.181 39 D HA 0.333 4.973 4.640 0.000 0.000 0.248 39 D C -2.313 173.978 176.300 -0.015 0.000 1.020 39 D CA -1.285 52.701 54.000 -0.024 0.000 0.891 39 D CB 1.546 42.337 40.800 -0.014 0.000 1.187 39 D HN 0.408 nan 8.370 nan 0.000 0.443 40 P HA 0.001 nan 4.420 nan 0.000 0.261 40 P C 0.817 178.116 177.300 -0.001 0.000 1.183 40 P CA 0.421 63.522 63.100 -0.000 0.000 0.761 40 P CB 0.522 32.229 31.700 0.013 0.000 0.785 41 G N 1.596 110.391 108.800 -0.007 0.000 2.179 41 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 41 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 41 G C 0.166 175.060 174.900 -0.011 0.000 0.977 41 G CA 0.611 45.707 45.100 -0.007 0.000 0.641 41 G HN 0.781 nan 8.290 nan 0.000 0.533 42 K N 0.001 120.392 120.400 -0.015 0.000 2.312 42 K HA 0.693 5.013 4.320 0.000 0.000 0.236 42 K C 1.086 177.671 176.600 -0.026 0.000 1.079 42 K CA -0.081 56.196 56.287 -0.016 0.000 0.900 42 K CB 1.025 33.519 32.500 -0.011 0.000 1.297 42 K HN 0.270 nan 8.250 nan 0.000 0.498 43 G N 0.268 109.056 108.800 -0.021 0.000 2.531 43 G HA2 0.410 4.370 3.960 0.000 0.000 0.281 43 G HA3 0.410 4.370 3.960 0.000 0.000 0.281 43 G C -0.863 174.022 174.900 -0.025 0.000 1.382 43 G CA -0.858 44.224 45.100 -0.029 0.000 1.045 43 G HN 0.429 nan 8.290 nan 0.000 0.533 44 L N 0.493 121.701 121.223 -0.024 0.000 2.272 44 L HA 0.361 4.702 4.340 0.000 0.000 0.289 44 L C -0.112 176.838 176.870 0.133 0.000 1.032 44 L CA -0.400 54.447 54.840 0.011 0.000 0.810 44 L CB 1.751 43.737 42.059 -0.122 0.000 1.205 44 L HN 0.297 nan 8.230 nan 0.000 0.422 45 T N 1.501 116.156 114.554 0.169 0.000 2.767 45 T HA 0.155 4.505 4.350 0.000 0.000 0.284 45 T C 0.118 174.978 174.700 0.266 0.000 0.973 45 T CA -0.255 61.950 62.100 0.176 0.000 0.996 45 T CB 1.469 70.388 68.868 0.085 0.000 0.927 45 T HN 0.523 nan 8.240 nan 0.000 0.456 46 S N 3.067 118.901 115.700 0.223 0.000 2.528 46 S HA 0.316 4.786 4.470 0.000 0.000 0.277 46 S C 1.036 175.623 174.600 -0.021 0.000 1.297 46 S CA -0.639 57.559 58.200 -0.003 0.000 1.052 46 S CB 0.026 63.186 63.200 -0.067 0.000 0.917 46 S HN 0.600 nan 8.310 nan 0.000 0.492 47 L N 4.197 125.390 121.223 -0.051 0.000 2.356 47 L HA 0.465 4.805 4.340 0.000 0.000 0.193 47 L C -0.122 176.748 176.870 0.000 0.000 1.087 47 L CA 0.272 55.125 54.840 0.023 0.000 0.817 47 L CB -0.098 42.026 42.059 0.107 0.000 1.035 47 L HN 0.462 nan 8.230 nan 0.000 0.482 48 L N 0.407 121.630 121.223 0.000 0.000 2.424 48 L HA 0.491 4.831 4.340 0.000 0.000 0.258 48 L C -1.495 175.369 176.870 -0.010 0.000 0.995 48 L CA -0.512 54.337 54.840 0.014 0.000 0.821 48 L CB 3.191 45.283 42.059 0.054 0.000 1.383 48 L HN -0.106 nan 8.230 nan 0.000 0.410 49 L N 3.757 124.970 121.223 -0.018 0.000 2.404 49 L HA 0.583 4.923 4.340 0.000 0.000 0.272 49 L C -1.369 175.491 176.870 -0.017 0.000 0.980 49 L CA -0.253 54.563 54.840 -0.041 0.000 0.836 49 L CB 1.770 43.793 42.059 -0.059 0.000 1.238 49 L HN 0.612 nan 8.230 nan 0.000 0.408 50 I N 4.662 125.224 120.570 -0.012 0.000 2.382 50 I HA 0.314 4.484 4.170 0.000 0.000 0.286 50 I C -0.089 175.984 176.117 -0.072 0.000 1.002 50 I CA -0.354 60.937 61.300 -0.015 0.000 1.135 50 I CB 1.356 39.379 38.000 0.038 0.000 1.288 50 I HN 0.679 nan 8.210 nan 0.000 0.448 51 Q N 4.038 123.776 119.800 -0.103 0.000 2.373 51 Q HA 0.095 4.436 4.340 0.000 0.000 0.255 51 Q C 1.399 177.306 176.000 -0.156 0.000 0.980 51 Q CA 0.280 55.967 55.803 -0.193 0.000 0.882 51 Q CB 1.259 29.866 28.738 -0.218 0.000 1.249 51 Q HN 0.868 nan 8.270 nan 0.000 0.438 52 S N 0.080 115.659 115.700 -0.201 0.000 2.440 52 S HA -0.188 4.282 4.470 0.000 0.000 0.238 52 S C 1.673 176.232 174.600 -0.069 0.000 1.010 52 S CA 1.477 59.610 58.200 -0.112 0.000 0.972 52 S CB -0.207 62.931 63.200 -0.103 0.000 0.774 52 S HN 0.675 nan 8.310 nan 0.000 0.501 53 S N -0.056 115.588 115.700 -0.093 0.000 2.528 53 S HA 0.170 4.640 4.470 0.000 0.000 0.219 53 S C 0.708 175.288 174.600 -0.033 0.000 0.985 53 S CA -0.404 57.765 58.200 -0.052 0.000 0.914 53 S CB -0.178 62.986 63.200 -0.059 0.000 0.776 53 S HN 0.438 nan 8.310 nan 0.000 0.526 54 Q N 0.915 120.692 119.800 -0.038 0.000 2.204 54 Q HA 0.446 4.786 4.340 0.000 0.000 0.254 54 Q C 0.795 176.798 176.000 0.006 0.000 0.981 54 Q CA -0.525 55.268 55.803 -0.018 0.000 0.897 54 Q CB 1.410 30.132 28.738 -0.025 0.000 1.273 54 Q HN 0.395 nan 8.270 nan 0.000 0.464 55 R N -0.063 120.446 120.500 0.016 0.000 2.167 55 R HA 0.054 4.394 4.340 0.000 0.000 0.201 55 R C -0.092 176.238 176.300 0.050 0.000 1.024 55 R CA 0.804 56.925 56.100 0.035 0.000 1.053 55 R CB 0.797 31.115 30.300 0.029 0.000 0.987 55 R HN 0.809 nan 8.270 nan 0.000 0.493 56 E N -0.331 119.891 120.200 0.038 0.000 2.437 56 E HA 0.273 4.623 4.350 0.000 0.000 0.280 56 E C -1.565 175.054 176.600 0.031 0.000 1.044 56 E CA -1.072 55.356 56.400 0.048 0.000 0.826 56 E CB 1.407 31.136 29.700 0.048 0.000 1.358 56 E HN -0.132 nan 8.360 nan 0.000 0.459 57 Q N 0.334 120.156 119.800 0.035 0.000 2.379 57 Q HA 0.501 4.842 4.340 0.000 0.000 0.278 57 Q C -1.319 174.689 176.000 0.014 0.000 1.068 57 Q CA -0.722 55.093 55.803 0.020 0.000 0.816 57 Q CB 2.727 31.479 28.738 0.023 0.000 1.387 57 Q HN 0.732 nan 8.270 nan 0.000 0.413 58 T N 0.636 115.193 114.554 0.004 0.000 2.900 58 T HA 0.575 4.925 4.350 0.000 0.000 0.295 58 T C -0.910 173.788 174.700 -0.003 0.000 1.044 58 T CA -0.624 61.474 62.100 -0.003 0.000 0.995 58 T CB 1.623 70.486 68.868 -0.009 0.000 1.072 58 T HN 0.393 nan 8.240 nan 0.000 0.473 59 S N 1.541 117.239 115.700 -0.005 0.000 2.609 59 S HA 0.570 5.041 4.470 0.000 0.000 0.250 59 S C 0.599 175.198 174.600 -0.001 0.000 1.112 59 S CA 0.451 58.650 58.200 -0.001 0.000 1.102 59 S CB -0.211 62.991 63.200 0.003 0.000 1.124 59 S HN 1.448 nan 8.310 nan 0.000 0.460 60 G N 5.242 114.040 108.800 -0.003 0.000 2.591 60 G HA2 -0.320 3.641 3.960 0.000 0.000 0.298 60 G HA3 -0.320 3.641 3.960 0.000 0.000 0.298 60 G C 0.522 175.417 174.900 -0.008 0.000 1.195 60 G CA 0.520 45.618 45.100 -0.003 0.000 0.989 60 G HN 0.760 nan 8.290 nan 0.000 0.551 61 R N -0.276 120.220 120.500 -0.006 0.000 2.323 61 R HA 0.230 4.571 4.340 0.000 0.000 0.198 61 R C 0.135 176.425 176.300 -0.016 0.000 0.988 61 R CA 0.100 56.192 56.100 -0.012 0.000 1.041 61 R CB -0.164 30.130 30.300 -0.009 0.000 0.926 61 R HN 0.217 nan 8.270 nan 0.000 0.476 62 L N 1.055 122.270 121.223 -0.014 0.000 2.295 62 L HA 0.286 4.627 4.340 0.000 0.000 0.285 62 L C -0.090 176.767 176.870 -0.021 0.000 1.035 62 L CA -0.218 54.605 54.840 -0.029 0.000 0.806 62 L CB 1.237 43.280 42.059 -0.026 0.000 1.214 62 L HN 0.033 nan 8.230 nan 0.000 0.426 63 N N 2.208 120.902 118.700 -0.010 0.000 2.324 63 N HA 0.779 5.519 4.740 0.000 0.000 0.285 63 N C -1.911 173.638 175.510 0.064 0.000 1.076 63 N CA -0.335 52.733 53.050 0.031 0.000 0.864 63 N CB 2.443 40.949 38.487 0.031 0.000 1.632 63 N HN 0.660 nan 8.380 nan 0.000 0.478 64 A N 1.514 124.359 122.820 0.043 0.000 2.435 64 A HA 0.687 5.007 4.320 0.000 0.000 0.304 64 A C -0.733 176.926 177.584 0.124 0.000 1.064 64 A CA -0.573 51.478 52.037 0.023 0.000 0.727 64 A CB 1.358 20.316 19.000 -0.069 0.000 1.284 64 A HN 0.682 nan 8.150 nan 0.000 0.415 65 S N 0.652 116.449 115.700 0.162 0.000 2.568 65 S HA 0.804 5.274 4.470 0.000 0.000 0.302 65 S C -0.993 173.714 174.600 0.177 0.000 1.082 65 S CA -0.643 57.658 58.200 0.167 0.000 1.009 65 S CB 1.525 64.848 63.200 0.204 0.000 1.069 65 S HN 1.568 nan 8.310 nan 0.000 0.500 66 L N 1.644 122.957 121.223 0.150 0.000 2.381 66 L HA 0.639 4.979 4.340 0.000 0.000 0.274 66 L C -1.451 175.503 176.870 0.140 0.000 0.988 66 L CA -0.145 54.798 54.840 0.171 0.000 0.824 66 L CB 1.851 43.995 42.059 0.142 0.000 1.263 66 L HN 0.907 nan 8.230 nan 0.000 0.410 67 D N 4.140 124.629 120.400 0.149 0.000 2.434 67 D HA 0.142 4.782 4.640 0.000 0.000 0.275 67 D C 0.750 177.116 176.300 0.110 0.000 1.172 67 D CA -0.140 53.915 54.000 0.092 0.000 0.916 67 D CB 1.039 41.864 40.800 0.043 0.000 1.041 67 D HN 0.719 nan 8.370 nan 0.000 0.501 68 K N 0.720 121.221 120.400 0.169 0.000 2.074 68 K HA -0.194 4.126 4.320 0.000 0.000 0.209 68 K C 1.828 178.505 176.600 0.128 0.000 1.048 68 K CA 1.894 58.325 56.287 0.241 0.000 0.926 68 K CB 0.230 32.831 32.500 0.169 0.000 0.713 68 K HN 0.310 nan 8.250 nan 0.000 0.444 69 S N -0.444 115.293 115.700 0.061 0.000 2.382 69 S HA -0.090 4.380 4.470 0.000 0.000 0.228 69 S C 1.892 176.476 174.600 -0.026 0.000 1.027 69 S CA 1.612 59.826 58.200 0.023 0.000 0.991 69 S CB -0.156 63.054 63.200 0.017 0.000 0.823 69 S HN 0.200 nan 8.310 nan 0.000 0.469 70 S N 0.625 116.292 115.700 -0.056 0.000 2.593 70 S HA 0.422 4.892 4.470 0.000 0.000 0.217 70 S C 1.218 175.665 174.600 -0.255 0.000 0.966 70 S CA 0.345 58.479 58.200 -0.110 0.000 0.914 70 S CB -0.249 62.905 63.200 -0.078 0.000 0.776 70 S HN 1.133 nan 8.310 nan 0.000 0.523 71 G N 3.003 111.560 108.800 -0.404 0.000 2.314 71 G HA2 -0.281 3.679 3.960 0.000 0.000 0.292 71 G HA3 -0.281 3.679 3.960 0.000 0.000 0.292 71 G C -0.130 173.968 174.900 -1.336 0.000 1.059 71 G CA 0.414 44.833 45.100 -1.134 0.000 0.982 71 G HN 0.685 nan 8.290 nan 0.000 0.505 72 R N -2.132 117.921 120.500 -0.745 0.000 2.707 72 R HA 0.846 5.187 4.340 0.000 0.000 0.272 72 R C -0.958 175.398 176.300 0.094 0.000 1.011 72 R CA -0.497 55.436 56.100 -0.278 0.000 0.893 72 R CB 1.539 31.753 30.300 -0.144 0.000 1.233 72 R HN 0.578 nan 8.270 nan 0.000 0.464 73 S N 0.182 116.012 115.700 0.217 0.000 2.549 73 S HA 0.619 5.089 4.470 0.000 0.000 0.280 73 S C -1.332 173.444 174.600 0.294 0.000 1.109 73 S CA -0.445 57.944 58.200 0.317 0.000 0.905 73 S CB 2.285 65.755 63.200 0.449 0.000 1.081 73 S HN 0.585 nan 8.310 nan 0.000 0.477 74 T N 3.730 118.379 114.554 0.158 0.000 2.848 74 T HA 0.530 4.880 4.350 0.000 0.000 0.285 74 T C -1.337 173.112 174.700 -0.419 0.000 0.995 74 T CA -0.402 61.610 62.100 -0.147 0.000 0.970 74 T CB 1.231 69.888 68.868 -0.352 0.000 0.976 74 T HN 0.518 nan 8.240 nan 0.000 0.441 75 L N 4.332 125.119 121.223 -0.726 0.000 2.287 75 L HA 0.602 4.942 4.340 0.000 0.000 0.287 75 L C -1.697 174.726 176.870 -0.745 0.000 1.022 75 L CA -0.620 53.651 54.840 -0.948 0.000 0.814 75 L CB 0.276 41.291 42.059 -1.742 0.000 1.217 75 L HN 0.579 nan 8.230 nan 0.000 0.420 76 Y N 5.611 125.724 120.300 -0.312 0.000 2.341 76 Y HA 0.604 5.154 4.550 0.000 0.000 0.337 76 Y C -0.063 175.710 175.900 -0.211 0.000 1.014 76 Y CA -0.566 57.403 58.100 -0.218 0.000 1.111 76 Y CB 1.438 39.813 38.460 -0.141 0.000 1.194 76 Y HN 0.397 nan 8.280 nan 0.000 0.462 77 I N 3.421 123.961 120.570 -0.050 0.000 2.411 77 I HA 0.528 4.698 4.170 0.000 0.000 0.284 77 I C -0.258 175.840 176.117 -0.032 0.000 1.012 77 I CA -0.871 60.385 61.300 -0.074 0.000 1.119 77 I CB 1.259 39.171 38.000 -0.148 0.000 1.261 77 I HN 0.689 nan 8.210 nan 0.000 0.448 78 A N 4.916 127.723 122.820 -0.021 0.000 2.340 78 A HA 0.697 5.017 4.320 0.000 0.000 0.268 78 A C 1.018 178.588 177.584 -0.024 0.000 1.100 78 A CA 0.175 52.198 52.037 -0.023 0.000 0.803 78 A CB 0.545 19.527 19.000 -0.030 0.000 1.043 78 A HN 1.384 nan 8.150 nan 0.000 0.488 79 A N 1.889 124.694 122.820 -0.025 0.000 2.415 79 A HA 0.022 4.342 4.320 0.000 0.000 0.292 79 A C 0.837 178.410 177.584 -0.018 0.000 1.452 79 A CA 0.733 52.755 52.037 -0.024 0.000 0.750 79 A CB -2.481 16.504 19.000 -0.025 0.000 1.099 79 A HN 2.423 nan 8.150 nan 0.000 0.391 80 S N -0.069 115.620 115.700 -0.019 0.000 2.554 80 S HA 0.357 4.827 4.470 0.000 0.000 0.290 80 S C 0.056 174.656 174.600 -0.001 0.000 1.309 80 S CA 0.636 58.828 58.200 -0.014 0.000 1.047 80 S CB 0.563 63.750 63.200 -0.021 0.000 0.828 80 S HN 0.816 nan 8.310 nan 0.000 0.509 81 Q N 1.969 121.773 119.800 0.007 0.000 2.399 81 Q HA 0.372 4.712 4.340 0.000 0.000 0.276 81 Q C -2.240 173.769 176.000 0.015 0.000 1.098 81 Q CA -2.529 53.281 55.803 0.012 0.000 0.827 81 Q CB 1.359 30.105 28.738 0.013 0.000 1.386 81 Q HN 0.300 nan 8.270 nan 0.000 0.443 82 P HA -0.192 nan 4.420 nan 0.000 0.216 82 P C 1.079 178.386 177.300 0.011 0.000 1.150 82 P CA 1.686 64.787 63.100 0.001 0.000 0.843 82 P CB 0.023 31.718 31.700 -0.007 0.000 0.787 83 G N -0.731 108.080 108.800 0.019 0.000 2.535 83 G HA2 -0.195 3.766 3.960 0.000 0.000 0.218 83 G HA3 -0.195 3.766 3.960 0.000 0.000 0.218 83 G C 0.995 175.928 174.900 0.055 0.000 1.122 83 G CA 0.489 45.606 45.100 0.029 0.000 0.769 83 G HN 0.214 nan 8.290 nan 0.000 0.549 84 D N 0.447 120.890 120.400 0.072 0.000 2.355 84 D HA 0.040 4.680 4.640 0.000 0.000 0.218 84 D C 0.991 177.411 176.300 0.200 0.000 1.004 84 D CA 0.188 54.275 54.000 0.146 0.000 0.880 84 D CB 0.165 41.031 40.800 0.111 0.000 0.911 84 D HN 0.081 nan 8.370 nan 0.000 0.528 85 S N 0.654 116.418 115.700 0.107 0.000 2.515 85 S HA 0.411 4.882 4.470 0.000 0.000 0.285 85 S C 0.385 175.049 174.600 0.107 0.000 1.265 85 S CA -0.098 58.161 58.200 0.098 0.000 1.079 85 S CB 0.852 64.065 63.200 0.022 0.000 0.877 85 S HN 0.384 nan 8.310 nan 0.000 0.493 86 A N 3.368 126.281 122.820 0.155 0.000 2.343 86 A HA 0.586 4.906 4.320 0.000 0.000 0.296 86 A C -0.750 176.886 177.584 0.087 0.000 1.020 86 A CA -0.952 51.108 52.037 0.039 0.000 0.579 86 A CB 0.361 19.284 19.000 -0.129 0.000 1.441 86 A HN 0.494 nan 8.150 nan 0.000 0.552 87 T N 1.288 115.833 114.554 -0.015 0.000 2.767 87 T HA 0.590 4.940 4.350 0.000 0.000 0.288 87 T C -1.344 173.346 174.700 -0.016 0.000 0.963 87 T CA 0.444 62.590 62.100 0.077 0.000 1.019 87 T CB 0.001 68.901 68.868 0.053 0.000 0.923 87 T HN 0.338 nan 8.240 nan 0.000 0.468 88 Y N 3.074 123.484 120.300 0.183 0.000 2.335 88 Y HA 0.515 5.065 4.550 0.000 0.000 0.339 88 Y C 0.180 176.283 175.900 0.339 0.000 0.987 88 Y CA -1.016 57.263 58.100 0.297 0.000 1.140 88 Y CB 0.695 39.348 38.460 0.322 0.000 1.173 88 Y HN 0.401 nan 8.280 nan 0.000 0.486 89 L N 3.735 125.211 121.223 0.423 0.000 2.334 89 L HA 0.581 4.921 4.340 0.000 0.000 0.276 89 L C -0.575 176.433 176.870 0.229 0.000 1.014 89 L CA -0.784 54.247 54.840 0.319 0.000 0.815 89 L CB 1.670 43.905 42.059 0.293 0.000 1.268 89 L HN 0.653 nan 8.230 nan 0.000 0.428 90 c N 3.018 121.548 118.600 -0.118 0.000 2.417 90 c HA 0.947 5.517 4.570 0.000 0.000 0.324 90 c C -0.030 173.866 174.090 -0.324 0.000 1.240 90 c CA -0.230 55.748 56.329 -0.586 0.000 1.632 90 c CB 0.585 42.470 42.510 -1.042 0.000 2.241 90 c HN 0.935 nan 8.230 nan 0.000 0.499 91 A N 4.441 127.023 122.820 -0.396 0.000 2.539 91 A HA 0.872 5.193 4.320 0.000 0.000 0.296 91 A C -0.764 176.562 177.584 -0.429 0.000 1.073 91 A CA -0.122 51.594 52.037 -0.535 0.000 0.700 91 A CB 1.450 19.796 19.000 -1.089 0.000 1.296 91 A HN 2.013 nan 8.150 nan 0.000 0.405 92 V N -1.163 118.511 119.914 -0.399 0.000 3.040 92 V HA 0.861 4.981 4.120 0.000 0.000 0.312 92 V C -0.667 175.287 176.094 -0.233 0.000 1.115 92 V CA -1.120 60.973 62.300 -0.345 0.000 0.998 92 V CB 1.972 33.511 31.823 -0.473 0.000 1.042 92 V HN 0.915 nan 8.190 nan 0.000 0.433 93 R N 2.046 122.456 120.500 -0.151 0.000 2.670 93 R HA 0.599 4.939 4.340 0.000 0.000 0.289 93 R C -2.957 173.313 176.300 -0.050 0.000 0.965 93 R CA -1.954 54.107 56.100 -0.064 0.000 0.899 93 R CB 2.774 33.087 30.300 0.023 0.000 1.173 93 R HN 0.632 nan 8.270 nan 0.000 0.456 94 P HA 0.030 nan 4.420 nan 0.000 0.275 94 P C 0.632 177.887 177.300 -0.075 0.000 1.227 94 P CA -0.076 62.980 63.100 -0.074 0.000 0.781 94 P CB 0.946 32.587 31.700 -0.098 0.000 0.906 95 T N -0.715 113.822 114.554 -0.029 0.000 2.904 95 T HA 0.012 4.362 4.350 0.000 0.000 0.267 95 T C 1.014 175.657 174.700 -0.094 0.000 1.059 95 T CA 0.844 62.943 62.100 -0.001 0.000 1.137 95 T CB -0.417 68.480 68.868 0.047 0.000 0.879 95 T HN 0.627 nan 8.240 nan 0.000 0.467 96 S N -1.413 114.220 115.700 -0.112 0.000 2.732 96 S HA 0.752 5.222 4.470 0.000 0.000 0.293 96 S C 0.840 175.341 174.600 -0.166 0.000 1.159 96 S CA -0.156 57.961 58.200 -0.139 0.000 0.847 96 S CB 1.489 64.643 63.200 -0.078 0.000 1.169 96 S HN 1.023 nan 8.310 nan 0.000 0.501 97 G N -0.374 108.332 108.800 -0.156 0.000 2.491 97 G HA2 0.290 4.250 3.960 0.000 0.000 0.203 97 G HA3 0.290 4.250 3.960 0.000 0.000 0.203 97 G C 1.303 176.104 174.900 -0.165 0.000 1.052 97 G CA 0.677 45.694 45.100 -0.139 0.000 0.675 97 G HN 2.482 nan 8.290 nan 0.000 0.504 98 G N -0.505 108.115 108.800 -0.300 0.000 2.157 98 G HA2 0.017 3.977 3.960 0.000 0.000 0.239 98 G HA3 0.017 3.977 3.960 0.000 0.000 0.239 98 G C 1.379 176.174 174.900 -0.174 0.000 0.982 98 G CA 1.947 46.880 45.100 -0.278 0.000 0.650 98 G HN 2.280 nan 8.290 nan 0.000 0.527 99 S N -1.455 114.127 115.700 -0.196 0.000 2.514 99 S HA 0.286 4.756 4.470 0.000 0.000 0.223 99 S C 1.388 176.107 174.600 0.199 0.000 1.046 99 S CA 1.164 59.388 58.200 0.039 0.000 0.914 99 S CB 0.035 63.240 63.200 0.008 0.000 0.807 99 S HN 1.359 nan 8.310 nan 0.000 0.497 100 Y N 0.333 120.605 120.300 -0.047 0.000 4.916 100 Y HA -0.206 4.344 4.550 0.000 0.000 0.247 100 Y C 0.308 176.189 175.900 -0.032 0.000 0.962 100 Y CA 0.283 58.349 58.100 -0.057 0.000 1.933 100 Y CB -2.480 35.943 38.460 -0.062 0.000 1.451 100 Y HN 0.348 nan 8.280 nan 0.000 0.539 101 I N 3.531 124.156 120.570 0.092 0.000 2.598 101 I HA 0.070 4.240 4.170 0.000 0.000 0.284 101 I C -1.694 174.444 176.117 0.035 0.000 1.140 101 I CA -1.398 59.945 61.300 0.071 0.000 1.420 101 I CB 0.483 38.516 38.000 0.054 0.000 1.387 101 I HN -0.183 nan 8.210 nan 0.000 0.553 102 P HA 0.225 nan 4.420 nan 0.000 0.276 102 P C -0.878 176.403 177.300 -0.032 0.000 1.252 102 P CA -0.386 62.684 63.100 -0.050 0.000 0.802 102 P CB 0.720 32.359 31.700 -0.102 0.000 1.035 103 T N 1.722 116.195 114.554 -0.135 0.000 2.809 103 T HA 0.520 4.870 4.350 0.000 0.000 0.284 103 T C -0.660 173.953 174.700 -0.145 0.000 0.992 103 T CA -0.071 62.002 62.100 -0.047 0.000 0.957 103 T CB -0.010 68.834 68.868 -0.040 0.000 0.942 103 T HN 0.067 nan 8.240 nan 0.000 0.439 104 F N 1.356 121.283 119.950 -0.039 0.000 2.425 104 F HA 0.654 5.181 4.527 0.000 0.000 0.331 104 F C 1.191 176.967 175.800 -0.038 0.000 1.085 104 F CA -0.434 57.536 58.000 -0.050 0.000 1.028 104 F CB 1.273 40.230 39.000 -0.070 0.000 1.177 104 F HN 0.644 nan 8.300 nan 0.000 0.487 105 G N 1.208 110.095 108.800 0.145 0.000 2.528 105 G HA2 0.285 4.245 3.960 0.000 0.000 0.289 105 G HA3 0.285 4.245 3.960 0.000 0.000 0.289 105 G C 0.473 175.444 174.900 0.118 0.000 1.192 105 G CA -0.614 44.539 45.100 0.088 0.000 0.921 105 G HN 0.512 nan 8.290 nan 0.000 0.512 106 R N 0.008 120.558 120.500 0.083 0.000 2.310 106 R HA 0.194 4.534 4.340 0.000 0.000 0.202 106 R C 1.340 177.688 176.300 0.080 0.000 0.933 106 R CA 0.501 56.641 56.100 0.068 0.000 1.054 106 R CB -0.695 29.636 30.300 0.050 0.000 0.985 106 R HN 1.114 nan 8.270 nan 0.000 0.489 107 G N 0.286 109.153 108.800 0.112 0.000 2.758 107 G HA2 -0.227 3.733 3.960 0.000 0.000 0.686 107 G HA3 -0.227 3.733 3.960 0.000 0.000 0.686 107 G C -0.777 174.221 174.900 0.163 0.000 1.389 107 G CA -0.539 44.655 45.100 0.155 0.000 0.845 107 G HN 0.115 nan 8.290 nan 0.000 0.572 108 T N 1.152 115.842 114.554 0.228 0.000 2.809 108 T HA 0.640 4.990 4.350 0.000 0.000 0.284 108 T C 0.548 175.381 174.700 0.220 0.000 0.992 108 T CA 0.287 62.507 62.100 0.200 0.000 0.957 108 T CB 1.203 70.195 68.868 0.206 0.000 0.942 108 T HN 1.574 nan 8.240 nan 0.000 0.439 109 S N 3.789 119.582 115.700 0.154 0.000 2.474 109 S HA 0.559 5.029 4.470 0.000 0.000 0.276 109 S C -0.325 174.357 174.600 0.137 0.000 1.227 109 S CA -0.857 57.430 58.200 0.144 0.000 1.050 109 S CB 0.388 63.646 63.200 0.096 0.000 0.939 109 S HN 0.543 nan 8.310 nan 0.000 0.490 110 L N 4.306 125.634 121.223 0.175 0.000 2.341 110 L HA 0.734 5.074 4.340 0.000 0.000 0.278 110 L C -0.900 176.011 176.870 0.069 0.000 1.005 110 L CA -0.898 54.011 54.840 0.115 0.000 0.818 110 L CB 1.486 43.614 42.059 0.115 0.000 1.259 110 L HN 0.895 nan 8.230 nan 0.000 0.418 111 I N 5.524 126.088 120.570 -0.009 0.000 2.447 111 I HA 0.506 4.676 4.170 0.000 0.000 0.287 111 I C -1.391 174.606 176.117 -0.200 0.000 1.023 111 I CA -0.679 60.548 61.300 -0.121 0.000 1.083 111 I CB 1.748 39.629 38.000 -0.199 0.000 1.245 111 I HN 0.398 nan 8.210 nan 0.000 0.434 112 V N 7.463 127.280 119.914 -0.162 0.000 2.311 112 V HA 0.340 4.460 4.120 0.000 0.000 0.275 112 V C 0.002 176.014 176.094 -0.137 0.000 1.022 112 V CA -0.603 61.637 62.300 -0.100 0.000 0.830 112 V CB 0.727 32.536 31.823 -0.023 0.000 1.012 112 V HN 0.585 nan 8.190 nan 0.000 0.452 113 H N 5.347 124.441 119.070 0.040 0.000 2.848 113 H HA 0.198 4.755 4.556 0.000 0.000 0.317 113 H C -2.305 173.043 175.328 0.034 0.000 1.046 113 H CA -1.757 54.314 56.048 0.038 0.000 1.470 113 H CB 1.087 30.877 29.762 0.047 0.000 1.483 113 H HN 0.398 nan 8.280 nan 0.000 0.548 114 P HA -0.053 nan 4.420 nan 0.000 0.269 114 P C -0.525 176.820 177.300 0.074 0.000 1.209 114 P CA 0.175 63.304 63.100 0.048 0.000 0.776 114 P CB 0.266 31.942 31.700 -0.041 0.000 0.876 115 Y N 3.511 123.787 120.300 -0.040 0.000 2.404 115 Y HA 0.416 4.966 4.550 0.000 0.000 0.344 115 Y C -0.532 175.316 175.900 -0.086 0.000 0.970 115 Y CA -0.669 57.406 58.100 -0.042 0.000 1.180 115 Y CB 0.106 38.548 38.460 -0.030 0.000 1.138 115 Y HN 0.155 nan 8.280 nan 0.000 0.510 116 I N 6.615 126.821 120.570 -0.607 0.000 2.287 116 I HA 0.105 4.275 4.170 0.000 0.000 0.290 116 I C 1.162 176.842 176.117 -0.727 0.000 1.069 116 I CA 0.015 60.993 61.300 -0.538 0.000 1.237 116 I CB 1.191 38.969 38.000 -0.370 0.000 1.418 116 I HN 0.709 nan 8.210 nan 0.000 0.481 117 Q N 3.836 123.305 119.800 -0.551 0.000 2.096 117 Q HA -0.064 4.276 4.340 0.000 0.000 0.204 117 Q C -0.047 175.846 176.000 -0.178 0.000 0.982 117 Q CA 1.624 57.234 55.803 -0.321 0.000 0.850 117 Q CB 0.190 28.922 28.738 -0.011 0.000 0.901 117 Q HN 0.574 nan 8.270 nan 0.000 0.422 118 N N 0.821 119.444 118.700 -0.128 0.000 2.762 118 N HA 0.276 5.016 4.740 0.000 0.000 0.252 118 N C -2.645 172.833 175.510 -0.054 0.000 1.269 118 N CA -1.063 51.954 53.050 -0.055 0.000 0.799 118 N CB 1.549 40.043 38.487 0.013 0.000 1.173 118 N HN 0.006 nan 8.380 nan 0.000 0.516 119 P HA 0.050 nan 4.420 nan 0.000 0.262 119 P C -0.209 177.082 177.300 -0.014 0.000 1.182 119 P CA 0.481 63.542 63.100 -0.064 0.000 0.761 119 P CB 0.692 32.358 31.700 -0.056 0.000 0.795 120 D N 2.931 123.333 120.400 0.003 0.000 3.060 120 D HA 0.141 4.782 4.640 0.000 0.000 0.326 120 D C -2.529 173.807 176.300 0.060 0.000 1.253 120 D CA -1.798 52.222 54.000 0.034 0.000 0.737 120 D CB 0.285 41.113 40.800 0.048 0.000 1.260 120 D HN 0.155 nan 8.370 nan 0.000 0.542 121 P HA 0.291 nan 4.420 nan 0.000 0.262 121 P C -0.724 176.631 177.300 0.092 0.000 1.182 121 P CA 0.081 63.259 63.100 0.129 0.000 0.761 121 P CB 1.148 32.977 31.700 0.215 0.000 0.795 122 A N 3.100 125.935 122.820 0.024 0.000 2.604 122 A HA 0.580 4.900 4.320 0.000 0.000 0.295 122 A C -1.401 175.913 177.584 -0.451 0.000 1.067 122 A CA -0.585 51.273 52.037 -0.299 0.000 0.683 122 A CB 1.552 20.338 19.000 -0.356 0.000 1.281 122 A HN 0.267 nan 8.150 nan 0.000 0.407 123 V N 1.977 121.417 119.914 -0.789 0.000 2.407 123 V HA 0.551 4.672 4.120 0.000 0.000 0.291 123 V C -1.384 174.416 176.094 -0.490 0.000 1.018 123 V CA -0.299 61.705 62.300 -0.493 0.000 0.842 123 V CB 0.853 32.395 31.823 -0.468 0.000 0.996 123 V HN 0.747 nan 8.190 nan 0.000 0.426 124 Y N 2.150 122.484 120.300 0.058 0.000 2.509 124 Y HA 0.582 5.132 4.550 0.000 0.000 0.341 124 Y C 0.230 176.196 175.900 0.110 0.000 1.038 124 Y CA -0.914 57.217 58.100 0.053 0.000 1.089 124 Y CB 1.623 40.122 38.460 0.064 0.000 1.241 124 Y HN 0.526 nan 8.280 nan 0.000 0.468 125 Q N 2.691 122.649 119.800 0.264 0.000 2.307 125 Q HA 0.586 4.926 4.340 0.000 0.000 0.262 125 Q C -1.864 174.237 176.000 0.168 0.000 0.961 125 Q CA -0.501 55.424 55.803 0.203 0.000 0.882 125 Q CB 0.906 29.734 28.738 0.149 0.000 1.264 125 Q HN 0.728 nan 8.270 nan 0.000 0.446 126 L N 4.121 125.440 121.223 0.160 0.000 2.341 126 L HA 0.604 4.944 4.340 0.000 0.000 0.278 126 L C -0.184 176.740 176.870 0.089 0.000 1.005 126 L CA -0.778 54.127 54.840 0.107 0.000 0.818 126 L CB 1.826 43.944 42.059 0.099 0.000 1.259 126 L HN 0.580 nan 8.230 nan 0.000 0.418 127 R N 0.913 121.451 120.500 0.063 0.000 2.486 127 R HA 0.226 4.566 4.340 0.000 0.000 0.286 127 R C -0.578 175.741 176.300 0.031 0.000 0.999 127 R CA -0.952 55.179 56.100 0.053 0.000 0.993 127 R CB 1.374 31.703 30.300 0.048 0.000 1.084 127 R HN 0.474 nan 8.270 nan 0.000 0.487 128 D N 0.847 121.262 120.400 0.025 0.000 2.493 128 D HA -0.071 4.569 4.640 0.000 0.000 0.240 128 D C 0.926 177.229 176.300 0.006 0.000 1.142 128 D CA 0.378 54.382 54.000 0.006 0.000 0.872 128 D CB 1.026 41.830 40.800 0.005 0.000 1.173 128 D HN 0.579 nan 8.370 nan 0.000 0.467 129 S N 3.407 119.105 115.700 -0.003 0.000 2.447 129 S HA -0.164 4.306 4.470 0.000 0.000 0.233 129 S C 1.576 176.175 174.600 -0.001 0.000 1.006 129 S CA 0.797 58.996 58.200 -0.002 0.000 0.957 129 S CB 0.038 63.234 63.200 -0.007 0.000 0.773 129 S HN 0.589 nan 8.310 nan 0.000 0.507 130 K N 1.444 121.842 120.400 -0.003 0.000 2.356 130 K HA 0.093 4.413 4.320 0.000 0.000 0.195 130 K C -0.328 176.274 176.600 0.004 0.000 1.037 130 K CA 0.734 57.021 56.287 -0.001 0.000 1.014 130 K CB 0.305 32.802 32.500 -0.005 0.000 0.815 130 K HN 0.507 nan 8.250 nan 0.000 0.507 131 S N -0.989 114.716 115.700 0.008 0.000 2.561 131 S HA 0.130 4.600 4.470 0.000 0.000 0.292 131 S C -0.273 174.340 174.600 0.021 0.000 1.107 131 S CA -0.899 57.310 58.200 0.014 0.000 0.969 131 S CB 1.297 64.506 63.200 0.015 0.000 1.150 131 S HN 0.026 nan 8.310 nan 0.000 0.451 132 S N 1.871 117.585 115.700 0.023 0.000 2.711 132 S HA -0.067 4.403 4.470 0.000 0.000 0.237 132 S C 1.348 175.971 174.600 0.038 0.000 0.971 132 S CA 0.676 58.895 58.200 0.031 0.000 0.964 132 S CB -0.370 62.847 63.200 0.029 0.000 0.775 132 S HN 0.799 nan 8.310 nan 0.000 0.540 133 D N 2.399 122.820 120.400 0.036 0.000 2.091 133 D HA -0.076 4.564 4.640 0.000 0.000 0.199 133 D C 0.898 177.232 176.300 0.056 0.000 0.980 133 D CA 0.932 54.957 54.000 0.041 0.000 0.831 133 D CB 0.242 41.063 40.800 0.034 0.000 0.987 133 D HN 0.542 nan 8.370 nan 0.000 0.460 134 K N -0.368 120.065 120.400 0.055 0.000 2.185 134 K HA 0.513 4.833 4.320 0.000 0.000 0.240 134 K C -0.523 176.126 176.600 0.081 0.000 0.983 134 K CA -0.763 55.569 56.287 0.074 0.000 0.873 134 K CB 2.120 34.659 32.500 0.065 0.000 1.118 134 K HN 0.043 nan 8.250 nan 0.000 0.441 135 S N -0.745 115.026 115.700 0.119 0.000 2.688 135 S HA 0.652 5.122 4.470 0.000 0.000 0.275 135 S C -0.645 174.069 174.600 0.190 0.000 1.175 135 S CA -0.478 57.803 58.200 0.134 0.000 0.818 135 S CB 1.122 64.413 63.200 0.151 0.000 1.157 135 S HN 0.949 nan 8.310 nan 0.000 0.482 136 V N -2.873 117.166 119.914 0.207 0.000 3.078 136 V HA 0.862 4.982 4.120 0.000 0.000 0.311 136 V C -0.810 175.487 176.094 0.339 0.000 1.138 136 V CA -0.925 61.551 62.300 0.293 0.000 1.007 136 V CB 1.007 32.936 31.823 0.177 0.000 1.045 136 V HN 1.198 nan 8.190 nan 0.000 0.432 137 c N 3.231 122.096 118.600 0.443 0.000 2.322 137 c HA 0.783 5.353 4.570 0.000 0.000 0.324 137 c C -0.245 174.153 174.090 0.514 0.000 1.284 137 c CA -0.363 56.232 56.329 0.442 0.000 1.606 137 c CB 0.402 43.185 42.510 0.454 0.000 2.251 137 c HN 0.905 nan 8.230 nan 0.000 0.502 138 L N 4.611 126.098 121.223 0.439 0.000 2.298 138 L HA 0.612 4.953 4.340 0.000 0.000 0.284 138 L C -0.861 176.235 176.870 0.376 0.000 1.013 138 L CA -0.133 54.959 54.840 0.421 0.000 0.824 138 L CB 0.387 42.655 42.059 0.349 0.000 1.221 138 L HN 0.613 nan 8.230 nan 0.000 0.418 139 F N 5.011 125.018 119.950 0.095 0.000 2.405 139 F HA 0.707 5.234 4.527 0.000 0.000 0.355 139 F C -0.106 175.784 175.800 0.149 0.000 1.121 139 F CA -0.201 57.691 58.000 -0.180 0.000 1.112 139 F CB 1.005 39.455 39.000 -0.916 0.000 1.126 139 F HN 0.601 nan 8.300 nan 0.000 0.481 140 T N 3.662 118.213 114.554 -0.006 0.000 2.816 140 T HA 0.385 4.735 4.350 0.000 0.000 0.299 140 T C -0.975 173.589 174.700 -0.226 0.000 1.230 140 T CA -0.341 61.672 62.100 -0.145 0.000 1.007 140 T CB 1.041 69.951 68.868 0.070 0.000 1.289 140 T HN 0.550 nan 8.240 nan 0.000 0.508 141 D N 0.133 120.299 120.400 -0.391 0.000 3.041 141 D HA -0.132 4.508 4.640 0.000 0.000 0.220 141 D C -0.140 175.986 176.300 -0.290 0.000 1.157 141 D CA 1.395 55.228 54.000 -0.277 0.000 0.876 141 D CB -2.145 38.649 40.800 -0.009 0.000 1.107 141 D HN 0.490 nan 8.370 nan 0.000 0.422 142 F N 0.387 120.144 119.950 -0.321 0.000 2.370 142 F HA 0.554 5.081 4.527 0.000 0.000 0.324 142 F C 1.056 176.736 175.800 -0.200 0.000 1.116 142 F CA -1.359 56.478 58.000 -0.270 0.000 1.123 142 F CB 0.612 39.360 39.000 -0.419 0.000 1.238 142 F HN -0.202 nan 8.300 nan 0.000 0.536 143 D N -0.475 119.967 120.400 0.071 0.000 2.451 143 D HA 0.179 4.819 4.640 0.000 0.000 0.259 143 D C 1.200 177.553 176.300 0.087 0.000 1.201 143 D CA -0.189 53.801 54.000 -0.016 0.000 1.028 143 D CB 0.530 41.295 40.800 -0.058 0.000 1.095 143 D HN 0.614 nan 8.370 nan 0.000 0.539 144 S N -1.056 114.655 115.700 0.017 0.000 2.465 144 S HA -0.292 4.178 4.470 0.000 0.000 0.241 144 S C 1.499 176.073 174.600 -0.042 0.000 1.000 144 S CA 1.092 59.298 58.200 0.009 0.000 0.964 144 S CB -0.749 62.428 63.200 -0.040 0.000 0.763 144 S HN 0.576 nan 8.310 nan 0.000 0.512 145 Q N 1.314 121.111 119.800 -0.006 0.000 2.291 145 Q HA 0.006 4.346 4.340 0.000 0.000 0.205 145 Q C 1.105 177.108 176.000 0.005 0.000 0.970 145 Q CA 1.186 56.979 55.803 -0.016 0.000 0.876 145 Q CB -0.281 28.458 28.738 0.002 0.000 0.935 145 Q HN 0.787 nan 8.270 nan 0.000 0.455 146 T N -0.131 114.448 114.554 0.042 0.000 2.882 146 T HA 0.285 4.635 4.350 0.000 0.000 0.287 146 T C -0.195 174.497 174.700 -0.012 0.000 0.992 146 T CA -0.901 61.191 62.100 -0.013 0.000 1.076 146 T CB 1.070 69.870 68.868 -0.114 0.000 0.961 146 T HN -0.064 nan 8.240 nan 0.000 0.490 147 N N 2.301 120.996 118.700 -0.008 0.000 2.361 147 N HA 0.484 5.224 4.740 0.000 0.000 0.302 147 N C -1.097 174.429 175.510 0.028 0.000 1.074 147 N CA -0.552 52.519 53.050 0.035 0.000 0.850 147 N CB 2.153 40.670 38.487 0.050 0.000 1.228 147 N HN 0.518 nan 8.380 nan 0.000 0.491 148 V N 1.388 121.349 119.914 0.077 0.000 2.370 148 V HA 0.325 4.445 4.120 0.000 0.000 0.279 148 V C 0.331 176.508 176.094 0.139 0.000 1.029 148 V CA -0.477 61.905 62.300 0.137 0.000 0.870 148 V CB 1.131 33.086 31.823 0.220 0.000 0.984 148 V HN 0.590 nan 8.190 nan 0.000 0.451 149 S N 3.714 119.491 115.700 0.129 0.000 2.654 149 S HA 0.463 4.933 4.470 0.000 0.000 0.283 149 S C -0.191 174.454 174.600 0.076 0.000 1.180 149 S CA -0.759 57.493 58.200 0.086 0.000 1.021 149 S CB 1.309 64.541 63.200 0.054 0.000 1.018 149 S HN 0.695 nan 8.310 nan 0.000 0.532 150 Q N 1.056 120.879 119.800 0.038 0.000 2.382 150 Q HA 0.266 4.607 4.340 0.000 0.000 0.229 150 Q C 0.504 176.483 176.000 -0.034 0.000 1.006 150 Q CA -0.053 55.751 55.803 0.001 0.000 0.916 150 Q CB 0.812 29.546 28.738 -0.006 0.000 1.235 150 Q HN 0.661 nan 8.270 nan 0.000 0.512 151 S N -0.051 115.599 115.700 -0.084 0.000 2.608 151 S HA 0.060 4.530 4.470 0.000 0.000 0.261 151 S C 0.748 175.299 174.600 -0.082 0.000 1.314 151 S CA -0.214 57.925 58.200 -0.101 0.000 0.992 151 S CB 0.443 63.547 63.200 -0.159 0.000 0.935 151 S HN 0.554 nan 8.310 nan 0.000 0.564 152 K N 0.888 121.243 120.400 -0.074 0.000 2.367 152 K HA 0.345 4.665 4.320 0.000 0.000 0.194 152 K C -0.458 176.097 176.600 -0.074 0.000 1.027 152 K CA 0.346 56.596 56.287 -0.062 0.000 1.075 152 K CB 0.037 32.508 32.500 -0.048 0.000 0.845 152 K HN 0.308 nan 8.250 nan 0.000 0.529 153 D N 0.863 121.204 120.400 -0.099 0.000 2.163 153 D HA 0.110 4.750 4.640 0.000 0.000 0.248 153 D C -0.716 175.484 176.300 -0.167 0.000 1.035 153 D CA -0.307 53.624 54.000 -0.115 0.000 0.872 153 D CB 1.892 42.627 40.800 -0.108 0.000 1.183 153 D HN 0.102 nan 8.370 nan 0.000 0.445 154 S N 0.658 116.270 115.700 -0.147 0.000 2.593 154 S HA 0.052 4.523 4.470 0.000 0.000 0.269 154 S C 0.123 174.563 174.600 -0.266 0.000 1.334 154 S CA -0.068 58.030 58.200 -0.169 0.000 1.015 154 S CB 0.305 63.441 63.200 -0.106 0.000 0.912 154 S HN 0.451 nan 8.310 nan 0.000 0.541 155 D N -0.308 119.878 120.400 -0.356 0.000 3.076 155 D HA -0.130 4.510 4.640 0.000 0.000 0.218 155 D C -0.711 174.949 176.300 -1.067 0.000 1.156 155 D CA 0.758 54.419 54.000 -0.565 0.000 0.921 155 D CB -1.712 38.928 40.800 -0.268 0.000 1.113 155 D HN 0.245 nan 8.370 nan 0.000 0.418 156 V N 1.003 120.300 119.914 -1.028 0.000 2.448 156 V HA 0.430 4.550 4.120 0.000 0.000 0.295 156 V C -0.310 175.106 176.094 -1.129 0.000 1.025 156 V CA -0.762 60.923 62.300 -1.024 0.000 0.859 156 V CB 1.428 32.952 31.823 -0.500 0.000 0.988 156 V HN -0.024 nan 8.190 nan 0.000 0.431 157 Y N 5.203 125.010 120.300 -0.822 0.000 2.352 157 Y HA 0.785 5.335 4.550 0.000 0.000 0.339 157 Y C -0.342 175.146 175.900 -0.687 0.000 0.992 157 Y CA -1.273 56.284 58.100 -0.905 0.000 1.100 157 Y CB 1.446 38.916 38.460 -1.649 0.000 1.192 157 Y HN 0.403 nan 8.280 nan 0.000 0.458 158 I N 2.405 122.861 120.570 -0.190 0.000 2.478 158 I HA 0.343 4.513 4.170 0.000 0.000 0.287 158 I C 0.135 176.343 176.117 0.151 0.000 1.042 158 I CA -0.722 60.587 61.300 0.014 0.000 1.067 158 I CB 2.102 40.096 38.000 -0.011 0.000 1.233 158 I HN 0.716 nan 8.210 nan 0.000 0.431 159 T N 0.409 115.139 114.554 0.293 0.000 2.847 159 T HA 0.493 4.843 4.350 0.000 0.000 0.279 159 T C -0.121 174.738 174.700 0.265 0.000 0.984 159 T CA -0.590 61.678 62.100 0.280 0.000 0.988 159 T CB 1.394 70.456 68.868 0.323 0.000 1.040 159 T HN 0.489 nan 8.240 nan 0.000 0.528 160 D N -0.227 120.301 120.400 0.214 0.000 2.387 160 D HA 0.230 4.870 4.640 0.000 0.000 0.251 160 D C 0.052 176.488 176.300 0.227 0.000 1.141 160 D CA -0.751 53.372 54.000 0.205 0.000 0.987 160 D CB 0.842 41.735 40.800 0.155 0.000 1.116 160 D HN 0.768 nan 8.370 nan 0.000 0.491 161 K N -0.012 120.532 120.400 0.240 0.000 2.489 161 K HA 0.219 4.539 4.320 0.000 0.000 0.278 161 K C -0.821 175.876 176.600 0.163 0.000 1.000 161 K CA -0.461 55.987 56.287 0.268 0.000 1.012 161 K CB 0.413 33.118 32.500 0.341 0.000 0.903 161 K HN 0.239 nan 8.250 nan 0.000 0.485 162 C N 3.533 122.900 119.300 0.112 0.000 2.547 162 C HA 0.528 4.988 4.460 0.000 0.000 0.313 162 C C -0.721 174.265 174.990 -0.007 0.000 1.191 162 C CA -0.610 58.443 59.018 0.058 0.000 1.474 162 C CB 1.307 29.089 27.740 0.071 0.000 2.081 162 C HN 0.755 nan 8.230 nan 0.000 0.476 163 V N 5.804 125.705 119.914 -0.022 0.000 2.435 163 V HA 0.853 4.973 4.120 0.000 0.000 0.290 163 V C -0.616 175.449 176.094 -0.048 0.000 1.030 163 V CA -0.438 61.821 62.300 -0.069 0.000 0.881 163 V CB 1.192 32.972 31.823 -0.071 0.000 0.983 163 V HN 0.868 nan 8.190 nan 0.000 0.445 164 L N 1.936 123.122 121.223 -0.060 0.000 2.342 164 L HA 0.836 5.176 4.340 0.000 0.000 0.271 164 L C -0.502 176.350 176.870 -0.030 0.000 1.008 164 L CA -0.286 54.541 54.840 -0.022 0.000 0.818 164 L CB 1.811 43.874 42.059 0.008 0.000 1.296 164 L HN 0.678 nan 8.230 nan 0.000 0.427 165 D N 2.973 123.373 120.400 0.001 0.000 2.505 165 D HA 0.468 5.108 4.640 0.000 0.000 0.249 165 D C -1.201 175.136 176.300 0.062 0.000 1.082 165 D CA -0.270 53.737 54.000 0.012 0.000 0.839 165 D CB 2.042 42.841 40.800 -0.001 0.000 1.317 165 D HN 0.732 nan 8.370 nan 0.000 0.497 166 M N 4.422 124.095 119.600 0.122 0.000 2.741 166 M HA 0.225 4.705 4.480 0.000 0.000 0.283 166 M C 1.393 177.756 176.300 0.105 0.000 1.176 166 M CA -0.734 54.643 55.300 0.128 0.000 1.139 166 M CB 1.183 33.899 32.600 0.193 0.000 1.234 166 M HN 0.091 nan 8.290 nan 0.000 0.497 167 R N 0.610 121.148 120.500 0.063 0.000 2.112 167 R HA -0.156 4.185 4.340 0.000 0.000 0.242 167 R C 2.198 178.526 176.300 0.046 0.000 1.137 167 R CA 2.232 58.361 56.100 0.048 0.000 0.944 167 R CB -1.147 29.172 30.300 0.031 0.000 0.857 167 R HN 0.708 nan 8.270 nan 0.000 0.435 168 S N -0.100 115.621 115.700 0.036 0.000 2.462 168 S HA -0.116 4.354 4.470 0.000 0.000 0.243 168 S C 1.766 176.384 174.600 0.030 0.000 1.003 168 S CA 1.285 59.500 58.200 0.026 0.000 0.970 168 S CB -0.153 63.056 63.200 0.015 0.000 0.762 168 S HN 0.315 nan 8.310 nan 0.000 0.510 169 M N 0.563 120.194 119.600 0.051 0.000 2.313 169 M HA 0.241 4.721 4.480 0.000 0.000 0.273 169 M C 0.161 176.528 176.300 0.111 0.000 1.049 169 M CA 0.216 55.552 55.300 0.060 0.000 1.004 169 M CB 0.074 32.695 32.600 0.035 0.000 1.461 169 M HN 0.203 nan 8.290 nan 0.000 0.514 170 D N 1.550 122.012 120.400 0.102 0.000 2.686 170 D HA -0.246 4.394 4.640 0.000 0.000 0.235 170 D C -1.009 175.386 176.300 0.158 0.000 1.160 170 D CA 0.680 54.739 54.000 0.098 0.000 0.645 170 D CB -0.777 40.066 40.800 0.072 0.000 1.039 170 D HN 0.384 nan 8.370 nan 0.000 0.423 171 F N 0.356 120.302 119.950 -0.007 0.000 2.565 171 F HA 0.601 5.128 4.527 0.000 0.000 0.313 171 F C -0.726 175.059 175.800 -0.025 0.000 1.091 171 F CA -0.737 57.252 58.000 -0.017 0.000 0.915 171 F CB 1.246 40.232 39.000 -0.024 0.000 1.208 171 F HN 0.019 nan 8.300 nan 0.000 0.453 172 K N 2.632 122.491 120.400 -0.902 0.000 2.482 172 K HA 0.867 5.187 4.320 0.000 0.000 0.257 172 K C -1.795 174.230 176.600 -0.957 0.000 0.969 172 K CA -0.833 55.070 56.287 -0.640 0.000 0.842 172 K CB 2.160 34.467 32.500 -0.322 0.000 1.359 172 K HN 0.717 nan 8.250 nan 0.000 0.441 173 S N 0.795 116.191 115.700 -0.507 0.000 2.537 173 S HA 0.413 4.883 4.470 0.000 0.000 0.271 173 S C -1.294 173.104 174.600 -0.336 0.000 1.148 173 S CA -1.141 56.803 58.200 -0.427 0.000 0.868 173 S CB 1.094 64.168 63.200 -0.210 0.000 1.115 173 S HN 0.632 nan 8.310 nan 0.000 0.461 174 N N 1.398 119.788 118.700 -0.516 0.000 2.508 174 N HA 0.766 5.506 4.740 0.000 0.000 0.285 174 N C -0.536 174.574 175.510 -0.666 0.000 1.144 174 N CA -0.270 52.409 53.050 -0.618 0.000 0.978 174 N CB 1.748 39.628 38.487 -1.012 0.000 1.180 174 N HN 0.986 nan 8.380 nan 0.000 0.484 175 S N -1.138 114.379 115.700 -0.306 0.000 2.552 175 S HA 0.809 5.279 4.470 0.000 0.000 0.272 175 S C -1.649 173.075 174.600 0.206 0.000 1.150 175 S CA -0.959 57.215 58.200 -0.043 0.000 0.849 175 S CB 1.531 64.739 63.200 0.013 0.000 1.113 175 S HN 0.714 nan 8.310 nan 0.000 0.458 176 A N 1.238 124.257 122.820 0.332 0.000 2.515 176 A HA 0.854 5.175 4.320 0.000 0.000 0.298 176 A C -1.179 176.716 177.584 0.518 0.000 1.059 176 A CA -0.798 51.490 52.037 0.419 0.000 0.698 176 A CB 1.750 21.046 19.000 0.493 0.000 1.289 176 A HN 1.335 nan 8.150 nan 0.000 0.404 177 V N 0.473 120.700 119.914 0.521 0.000 2.628 177 V HA 0.855 4.975 4.120 0.000 0.000 0.306 177 V C 0.285 176.750 176.094 0.619 0.000 1.045 177 V CA -0.111 62.526 62.300 0.562 0.000 0.905 177 V CB 1.630 33.699 31.823 0.409 0.000 0.997 177 V HN 1.535 nan 8.190 nan 0.000 0.436 178 A N 3.878 127.050 122.820 0.587 0.000 2.449 178 A HA 0.990 5.310 4.320 0.000 0.000 0.302 178 A C -1.411 176.493 177.584 0.534 0.000 1.048 178 A CA -0.581 51.673 52.037 0.362 0.000 0.708 178 A CB 1.520 20.449 19.000 -0.119 0.000 1.274 178 A HN 1.422 nan 8.150 nan 0.000 0.410 179 W N 0.729 121.972 121.300 -0.095 0.000 3.066 179 W HA 0.794 5.454 4.660 0.000 0.000 0.330 179 W C -0.836 175.269 176.519 -0.690 0.000 1.253 179 W CA -0.259 56.897 57.345 -0.316 0.000 1.187 179 W CB 0.840 30.288 29.460 -0.019 0.000 1.434 179 W HN 1.333 nan 8.180 nan 0.000 0.572 180 S N 0.197 115.504 115.700 -0.654 0.000 2.597 180 S HA 0.274 4.744 4.470 0.000 0.000 0.274 180 S C -1.117 173.364 174.600 -0.199 0.000 1.132 180 S CA -0.576 57.253 58.200 -0.618 0.000 0.835 180 S CB 0.967 63.524 63.200 -1.072 0.000 1.092 180 S HN 0.631 nan 8.310 nan 0.000 0.457 181 N N 1.037 119.687 118.700 -0.083 0.000 2.236 181 N HA 0.243 4.983 4.740 0.000 0.000 0.196 181 N C -0.510 175.000 175.510 -0.000 0.000 1.114 181 N CA -0.111 52.948 53.050 0.015 0.000 0.859 181 N CB 0.321 38.842 38.487 0.058 0.000 0.982 181 N HN 0.392 nan 8.380 nan 0.000 0.493 182 K N 0.448 120.820 120.400 -0.046 0.000 2.326 182 K HA 0.069 4.389 4.320 0.000 0.000 0.275 182 K C 1.025 177.666 176.600 0.068 0.000 1.018 182 K CA -0.019 56.267 56.287 -0.002 0.000 0.962 182 K CB 0.882 33.370 32.500 -0.021 0.000 0.953 182 K HN 0.142 nan 8.250 nan 0.000 0.475 183 S N 1.102 116.833 115.700 0.051 0.000 2.428 183 S HA -0.141 4.329 4.470 0.000 0.000 0.230 183 S C 1.251 175.890 174.600 0.066 0.000 1.014 183 S CA 1.306 59.542 58.200 0.059 0.000 0.957 183 S CB -0.103 63.117 63.200 0.034 0.000 0.784 183 S HN 0.793 nan 8.310 nan 0.000 0.499 184 D N 0.153 120.588 120.400 0.059 0.000 2.349 184 D HA -0.005 4.635 4.640 0.000 0.000 0.224 184 D C 0.267 176.599 176.300 0.053 0.000 1.029 184 D CA -0.421 53.600 54.000 0.036 0.000 0.879 184 D CB -0.486 40.320 40.800 0.010 0.000 0.906 184 D HN 0.480 nan 8.370 nan 0.000 0.528 185 F N 1.909 121.832 119.950 -0.045 0.000 2.456 185 F HA 0.440 4.967 4.527 0.000 0.000 0.358 185 F C -0.270 175.518 175.800 -0.021 0.000 1.095 185 F CA -0.479 57.491 58.000 -0.051 0.000 1.216 185 F CB 0.877 39.839 39.000 -0.063 0.000 1.125 185 F HN 0.048 nan 8.300 nan 0.000 0.549 186 A N 4.673 127.052 122.820 -0.734 0.000 2.574 186 A HA 0.393 4.714 4.320 0.000 0.000 0.297 186 A C 0.249 177.455 177.584 -0.630 0.000 1.062 186 A CA -0.648 51.099 52.037 -0.485 0.000 0.686 186 A CB 0.499 19.367 19.000 -0.221 0.000 1.285 186 A HN 0.927 nan 8.150 nan 0.000 0.403 187 c N 0.865 119.277 118.600 -0.313 0.000 2.403 187 c HA -0.034 4.536 4.570 0.000 0.000 0.282 187 c C 2.950 177.024 174.090 -0.027 0.000 1.297 187 c CA 1.704 57.963 56.329 -0.117 0.000 1.785 187 c CB -1.563 40.996 42.510 0.082 0.000 1.963 187 c HN 0.963 nan 8.230 nan 0.000 0.507 188 A N 2.079 124.827 122.820 -0.119 0.000 1.972 188 A HA -0.169 4.151 4.320 0.000 0.000 0.219 188 A C 1.707 179.141 177.584 -0.250 0.000 1.169 188 A CA 2.086 53.995 52.037 -0.213 0.000 0.635 188 A CB -0.499 18.353 19.000 -0.246 0.000 0.810 188 A HN 0.803 nan 8.150 nan 0.000 0.446 189 N N -1.573 116.971 118.700 -0.261 0.000 2.184 189 N HA 0.372 5.112 4.740 0.000 0.000 0.206 189 N C 1.164 176.516 175.510 -0.262 0.000 1.151 189 N CA 0.788 53.696 53.050 -0.237 0.000 0.878 189 N CB -0.194 38.161 38.487 -0.219 0.000 1.014 189 N HN 0.193 nan 8.380 nan 0.000 0.512 190 A N 0.716 123.305 122.820 -0.384 0.000 1.892 190 A HA -0.066 4.254 4.320 0.000 0.000 0.218 190 A C 0.832 178.162 177.584 -0.424 0.000 1.188 190 A CA 1.173 52.933 52.037 -0.461 0.000 0.631 190 A CB -0.917 17.787 19.000 -0.493 0.000 0.822 190 A HN 0.331 nan 8.150 nan 0.000 0.447 191 F N 0.178 120.081 119.950 -0.080 0.000 2.730 191 F HA 0.225 4.752 4.527 0.000 0.000 0.295 191 F C 1.460 177.191 175.800 -0.116 0.000 1.143 191 F CA -0.417 57.520 58.000 -0.106 0.000 1.367 191 F CB -0.610 38.241 39.000 -0.247 0.000 0.970 191 F HN 0.258 nan 8.300 nan 0.000 0.514 192 N N 0.546 119.242 118.700 -0.006 0.000 2.205 192 N HA -0.236 4.504 4.740 0.000 0.000 0.186 192 N C 1.543 177.041 175.510 -0.020 0.000 1.015 192 N CA 0.820 53.851 53.050 -0.032 0.000 0.862 192 N CB -0.128 38.318 38.487 -0.070 0.000 0.986 192 N HN 0.226 nan 8.380 nan 0.000 0.429 193 N N 0.084 118.776 118.700 -0.014 0.000 2.461 193 N HA 0.048 4.788 4.740 0.000 0.000 0.188 193 N C -0.779 174.739 175.510 0.014 0.000 1.134 193 N CA 0.139 53.184 53.050 -0.008 0.000 0.878 193 N CB 0.368 38.845 38.487 -0.018 0.000 0.972 193 N HN -0.034 nan 8.380 nan 0.000 0.456 194 S N -0.144 115.576 115.700 0.034 0.000 2.638 194 S HA 0.394 4.864 4.470 0.000 0.000 0.298 194 S C -0.554 174.042 174.600 -0.005 0.000 1.111 194 S CA -0.724 57.495 58.200 0.033 0.000 1.027 194 S CB 1.689 64.932 63.200 0.072 0.000 1.064 194 S HN 0.158 nan 8.310 nan 0.000 0.525 195 I N 2.650 123.214 120.570 -0.010 0.000 2.287 195 I HA 0.433 4.604 4.170 0.000 0.000 0.290 195 I C -0.946 175.150 176.117 -0.033 0.000 1.069 195 I CA -0.202 61.088 61.300 -0.016 0.000 1.237 195 I CB -0.664 37.334 38.000 -0.003 0.000 1.418 195 I HN 0.495 nan 8.210 nan 0.000 0.481 196 I N 8.446 128.984 120.570 -0.054 0.000 2.707 196 I HA 0.458 4.628 4.170 0.000 0.000 0.309 196 I C -1.908 174.214 176.117 0.009 0.000 1.001 196 I CA -2.154 59.103 61.300 -0.071 0.000 1.129 196 I CB 1.375 39.221 38.000 -0.257 0.000 1.308 196 I HN 0.414 nan 8.210 nan 0.000 0.466 197 P HA -0.027 nan 4.420 nan 0.000 0.264 197 P C 0.308 177.651 177.300 0.071 0.000 1.183 197 P CA 0.008 63.152 63.100 0.073 0.000 0.763 197 P CB 0.404 32.169 31.700 0.109 0.000 0.807 198 E N 1.596 121.832 120.200 0.060 0.000 2.118 198 E HA -0.226 4.125 4.350 0.000 0.000 0.195 198 E C 0.111 176.764 176.600 0.089 0.000 0.992 198 E CA 1.266 57.705 56.400 0.064 0.000 0.804 198 E CB -0.347 29.381 29.700 0.045 0.000 0.741 198 E HN 0.352 nan 8.360 nan 0.000 0.458 199 D N 1.414 121.864 120.400 0.084 0.000 2.434 199 D HA 0.065 4.705 4.640 0.000 0.000 0.232 199 D C -0.470 175.898 176.300 0.115 0.000 1.166 199 D CA 0.184 54.241 54.000 0.096 0.000 0.830 199 D CB 0.282 41.123 40.800 0.068 0.000 0.960 199 D HN 0.056 nan 8.370 nan 0.000 0.497 200 T N 1.346 115.968 114.554 0.113 0.000 2.902 200 T HA -0.048 4.302 4.350 0.000 0.000 0.301 200 T C 0.166 174.875 174.700 0.016 0.000 1.012 200 T CA -0.186 61.935 62.100 0.034 0.000 1.151 200 T CB 0.268 69.090 68.868 -0.076 0.000 0.946 200 T HN 0.000 nan 8.240 nan 0.000 0.542 201 F N 4.721 124.543 119.950 -0.212 0.000 2.472 201 F HA 0.389 4.917 4.527 0.000 0.000 0.364 201 F C -0.799 174.771 175.800 -0.384 0.000 1.090 201 F CA -1.689 56.204 58.000 -0.179 0.000 1.188 201 F CB -0.250 38.682 39.000 -0.114 0.000 1.105 201 F HN 0.430 nan 8.300 nan 0.000 0.536 202 F N 7.829 127.571 119.950 -0.346 0.000 2.366 202 F HA 0.341 4.868 4.527 0.000 0.000 0.357 202 F C -1.882 173.590 175.800 -0.548 0.000 1.107 202 F CA -2.118 55.627 58.000 -0.425 0.000 1.208 202 F CB 0.023 38.910 39.000 -0.189 0.000 1.464 202 F HN 0.357 nan 8.300 nan 0.000 0.501 203 P HA 0.159 nan 4.420 nan 0.000 0.268 203 P C -0.284 176.949 177.300 -0.112 0.000 1.205 203 P CA 0.024 62.848 63.100 -0.460 0.000 0.771 203 P CB 1.509 32.934 31.700 -0.458 0.000 0.858 204 S N 0.000 115.689 115.700 -0.018 0.000 2.498 204 S HA 0.000 4.470 4.470 0.000 0.000 0.327 204 S CA 0.000 58.207 58.200 0.012 0.000 1.107 204 S CB 0.000 63.211 63.200 0.019 0.000 0.593 204 S HN 0.000 nan 8.310 nan 0.000 0.517