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 3q6d_1_C DATA FIRST_RESID 0 DATA SEQUENCE AMEKIERLRS AFDEAGIDGI LLTNEHSRRY MANFTGTAGV VLISKKRAQF DATA SEQUENCE ITDFRYVEQA SKQAVGYEIV QHAGLIIDEV AKQVKELGIQ KLGFEQDTLT DATA SEQUENCE YSSYSAHKEA IDAEFIPTSG LVEKLRLIKT DSEIKILKEA AQIADAAFEH DATA SEQUENCE ILSFIRPGVS EIEVSNELEF FMRKQGATSS SFDIIVASGL RSALPHGVAS DATA SEQUENCE EKVIETGDFV TLDFGAYYKG YCSDITRTIA VGEPSDKLKE IYNIVLEAQL DATA SEQUENCE RGVNGIKAGL TGREADALTR DYITEKGYGE YFGHSTGHGI GLEIHEAPGL DATA SEQUENCE AFRSDTVLEP GMAVTVEPGI YIPGIGGVRI EDDIIVTSEG NEVITKSPKE DATA SEQUENCE LII 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.519 177.584 -0.108 0.000 1.274 0 A CA 0.000 52.003 52.037 -0.056 0.000 0.836 0 A CB 0.000 18.965 19.000 -0.058 0.000 0.831 1 M N 2.056 121.580 119.600 -0.126 0.000 2.460 1 M HA -0.014 4.466 4.480 -0.001 0.000 0.263 1 M C 1.655 177.908 176.300 -0.079 0.000 1.071 1 M CA 2.178 57.400 55.300 -0.130 0.000 1.096 1 M CB -0.559 31.974 32.600 -0.112 0.000 1.408 1 M HN 0.651 nan 8.290 nan 0.000 0.463 2 E N -0.615 119.552 120.200 -0.055 0.000 2.031 2 E HA -0.241 4.108 4.350 -0.001 0.000 0.193 2 E C 1.839 178.428 176.600 -0.017 0.000 0.994 2 E CA 1.524 57.904 56.400 -0.033 0.000 0.800 2 E CB -0.583 29.103 29.700 -0.022 0.000 0.752 2 E HN 0.430 nan 8.360 nan 0.000 0.447 3 K N 0.539 120.937 120.400 -0.004 0.000 2.032 3 K HA -0.109 4.210 4.320 -0.001 0.000 0.209 3 K C 2.243 178.869 176.600 0.042 0.000 1.048 3 K CA 1.728 58.041 56.287 0.043 0.000 0.927 3 K CB -0.289 32.247 32.500 0.060 0.000 0.712 3 K HN 0.139 nan 8.250 nan 0.000 0.441 4 I N 1.293 121.868 120.570 0.008 0.000 2.163 4 I HA -0.290 3.879 4.170 -0.001 0.000 0.243 4 I C 2.363 178.436 176.117 -0.073 0.000 1.085 4 I CA 1.206 62.499 61.300 -0.011 0.000 1.347 4 I CB -0.161 37.798 38.000 -0.069 0.000 1.044 4 I HN 0.181 nan 8.210 nan 0.000 0.408 5 E N 0.804 120.957 120.200 -0.079 0.000 2.058 5 E HA -0.205 4.144 4.350 -0.001 0.000 0.194 5 E C 2.295 178.835 176.600 -0.099 0.000 0.997 5 E CA 1.172 57.512 56.400 -0.100 0.000 0.801 5 E CB -0.306 29.350 29.700 -0.072 0.000 0.746 5 E HN 0.493 nan 8.360 nan 0.000 0.450 6 R N 0.286 120.758 120.500 -0.048 0.000 2.091 6 R HA -0.130 4.210 4.340 -0.001 0.000 0.238 6 R C 2.494 178.774 176.300 -0.033 0.000 1.136 6 R CA 0.808 56.893 56.100 -0.024 0.000 0.959 6 R CB -0.787 29.527 30.300 0.022 0.000 0.856 6 R HN 0.127 nan 8.270 nan 0.000 0.437 7 L N 1.432 122.644 121.223 -0.018 0.000 2.056 7 L HA -0.099 4.241 4.340 -0.001 0.000 0.207 7 L C 2.410 179.167 176.870 -0.189 0.000 1.078 7 L CA 1.592 56.441 54.840 0.016 0.000 0.749 7 L CB -0.323 41.801 42.059 0.109 0.000 0.901 7 L HN -0.005 nan 8.230 nan 0.000 0.433 8 R N -0.856 119.355 120.500 -0.483 0.000 2.127 8 R HA -0.165 4.174 4.340 -0.001 0.000 0.238 8 R C 2.485 178.437 176.300 -0.580 0.000 1.134 8 R CA 1.406 56.855 56.100 -1.085 0.000 0.975 8 R CB -0.575 29.295 30.300 -0.717 0.000 0.865 8 R HN 0.637 nan 8.270 nan 0.000 0.447 9 S N 0.567 116.118 115.700 -0.249 0.000 2.387 9 S HA -0.171 4.299 4.470 -0.001 0.000 0.230 9 S C 2.000 176.587 174.600 -0.021 0.000 1.035 9 S CA 1.270 59.408 58.200 -0.104 0.000 1.014 9 S CB -0.142 63.026 63.200 -0.053 0.000 0.836 9 S HN 0.375 nan 8.310 nan 0.000 0.466 10 A N -0.333 122.507 122.820 0.032 0.000 2.238 10 A HA 0.388 4.707 4.320 -0.001 0.000 0.208 10 A C 1.506 179.238 177.584 0.248 0.000 1.177 10 A CA 0.007 52.117 52.037 0.121 0.000 0.804 10 A CB -0.712 18.361 19.000 0.121 0.000 0.823 10 A HN 0.489 nan 8.150 nan 0.000 0.482 11 F N 0.681 120.634 119.950 0.005 0.000 2.113 11 F HA -0.088 4.438 4.527 -0.001 0.000 0.297 11 F C 1.878 177.678 175.800 -0.001 0.000 1.103 11 F CA 1.255 59.257 58.000 0.003 0.000 1.248 11 F CB -0.930 38.078 39.000 0.013 0.000 0.999 11 F HN 0.241 nan 8.300 nan 0.000 0.475 12 D N -0.188 120.339 120.400 0.212 0.000 2.117 12 D HA -0.172 4.468 4.640 -0.001 0.000 0.197 12 D C 2.260 178.602 176.300 0.069 0.000 0.987 12 D CA 1.233 55.300 54.000 0.111 0.000 0.829 12 D CB -0.247 40.600 40.800 0.078 0.000 0.961 12 D HN 0.323 nan 8.370 nan 0.000 0.460 13 E N -0.170 120.071 120.200 0.067 0.000 2.072 13 E HA -0.120 4.230 4.350 -0.001 0.000 0.191 13 E C 1.805 178.417 176.600 0.019 0.000 0.985 13 E CA 0.879 57.301 56.400 0.036 0.000 0.801 13 E CB -0.013 29.706 29.700 0.033 0.000 0.750 13 E HN 0.207 nan 8.360 nan 0.000 0.452 14 A N 0.150 122.986 122.820 0.026 0.000 2.168 14 A HA 0.108 4.428 4.320 -0.001 0.000 0.215 14 A C 1.578 179.135 177.584 -0.045 0.000 1.152 14 A CA 1.110 53.132 52.037 -0.024 0.000 0.716 14 A CB -0.441 18.533 19.000 -0.044 0.000 0.794 14 A HN 0.437 nan 8.150 nan 0.000 0.465 15 G N -0.349 108.442 108.800 -0.015 0.000 2.248 15 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.263 15 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.263 15 G C -0.030 174.840 174.900 -0.049 0.000 1.082 15 G CA 0.316 45.404 45.100 -0.021 0.000 0.863 15 G HN 1.418 nan 8.290 nan 0.000 0.495 16 I N -3.396 117.130 120.570 -0.073 0.000 2.828 16 I HA 0.791 4.961 4.170 -0.001 0.000 0.302 16 I C 0.149 176.186 176.117 -0.135 0.000 1.101 16 I CA -1.009 60.188 61.300 -0.172 0.000 1.031 16 I CB 2.247 40.013 38.000 -0.391 0.000 1.231 16 I HN -0.006 nan 8.210 nan 0.000 0.427 17 D N 1.811 122.136 120.400 -0.126 0.000 2.462 17 D HA 0.481 5.121 4.640 -0.001 0.000 0.221 17 D C 0.247 176.514 176.300 -0.054 0.000 1.173 17 D CA -0.251 53.756 54.000 0.011 0.000 0.831 17 D CB 0.950 41.787 40.800 0.062 0.000 1.001 17 D HN 1.026 nan 8.370 nan 0.000 0.499 18 G N -0.390 108.147 108.800 -0.437 0.000 2.387 18 G HA2 0.457 4.417 3.960 -0.001 0.000 0.294 18 G HA3 0.457 4.417 3.960 -0.001 0.000 0.294 18 G C -2.141 172.471 174.900 -0.479 0.000 1.509 18 G CA -0.902 43.961 45.100 -0.394 0.000 0.806 18 G HN 0.199 nan 8.290 nan 0.000 0.546 19 I N -0.005 120.431 120.570 -0.224 0.000 2.656 19 I HA 0.669 4.839 4.170 -0.001 0.000 0.292 19 I C -1.556 174.588 176.117 0.044 0.000 1.144 19 I CA -1.223 60.014 61.300 -0.106 0.000 1.038 19 I CB 2.079 40.025 38.000 -0.090 0.000 1.244 19 I HN 0.575 nan 8.210 nan 0.000 0.420 20 L N 8.202 129.465 121.223 0.066 0.000 2.280 20 L HA 0.549 4.888 4.340 -0.001 0.000 0.287 20 L C -1.480 175.424 176.870 0.058 0.000 1.023 20 L CA -0.131 54.757 54.840 0.080 0.000 0.819 20 L CB 1.142 43.279 42.059 0.130 0.000 1.212 20 L HN 0.473 nan 8.230 nan 0.000 0.420 21 L N 5.368 126.613 121.223 0.037 0.000 2.260 21 L HA 0.394 4.733 4.340 -0.001 0.000 0.289 21 L C 1.007 177.873 176.870 -0.007 0.000 1.057 21 L CA -0.084 54.774 54.840 0.030 0.000 0.811 21 L CB 1.181 43.270 42.059 0.050 0.000 1.184 21 L HN 0.820 nan 8.230 nan 0.000 0.429 22 T N -2.162 112.394 114.554 0.004 0.000 2.985 22 T HA 0.020 4.370 4.350 -0.001 0.000 0.254 22 T C 0.781 175.477 174.700 -0.007 0.000 1.021 22 T CA -0.364 61.727 62.100 -0.015 0.000 0.957 22 T CB 0.023 68.882 68.868 -0.015 0.000 1.047 22 T HN 0.461 nan 8.240 nan 0.000 0.511 23 N N 2.701 121.408 118.700 0.011 0.000 2.483 23 N HA -0.026 4.714 4.740 -0.001 0.000 0.264 23 N C 1.174 176.668 175.510 -0.026 0.000 1.197 23 N CA 0.404 53.457 53.050 0.006 0.000 0.927 23 N CB 1.346 39.860 38.487 0.045 0.000 1.065 23 N HN 0.679 nan 8.380 nan 0.000 0.461 24 E N 3.438 123.560 120.200 -0.132 0.000 2.153 24 E HA -0.220 4.130 4.350 -0.001 0.000 0.194 24 E C 0.653 177.160 176.600 -0.154 0.000 0.988 24 E CA 1.249 57.542 56.400 -0.178 0.000 0.811 24 E CB -0.261 29.266 29.700 -0.288 0.000 0.746 24 E HN 0.651 nan 8.360 nan 0.000 0.466 25 H N 0.699 119.804 119.070 0.058 0.000 2.403 25 H HA 0.119 4.675 4.556 -0.001 0.000 0.298 25 H C 2.286 177.672 175.328 0.096 0.000 1.059 25 H CA 1.277 57.359 56.048 0.057 0.000 1.363 25 H CB -0.028 29.742 29.762 0.013 0.000 1.410 25 H HN 0.171 nan 8.280 nan 0.000 0.528 26 S N 0.818 116.627 115.700 0.182 0.000 2.370 26 S HA -0.163 4.306 4.470 -0.001 0.000 0.226 26 S C 2.187 176.909 174.600 0.202 0.000 1.033 26 S CA 1.174 59.477 58.200 0.172 0.000 1.011 26 S CB -0.009 63.259 63.200 0.114 0.000 0.852 26 S HN 0.402 nan 8.310 nan 0.000 0.457 27 R N 1.374 121.962 120.500 0.146 0.000 2.080 27 R HA -0.109 4.231 4.340 -0.001 0.000 0.236 27 R C 2.442 178.887 176.300 0.241 0.000 1.137 27 R CA 1.791 57.992 56.100 0.168 0.000 0.943 27 R CB -0.253 30.134 30.300 0.144 0.000 0.846 27 R HN 0.273 nan 8.270 nan 0.000 0.431 28 R N -0.900 119.734 120.500 0.223 0.000 2.127 28 R HA -0.216 4.123 4.340 -0.001 0.000 0.238 28 R C 2.042 178.476 176.300 0.224 0.000 1.134 28 R CA 1.906 58.129 56.100 0.205 0.000 0.975 28 R CB -0.450 29.942 30.300 0.153 0.000 0.865 28 R HN 0.450 nan 8.270 nan 0.000 0.447 29 Y N -0.819 119.560 120.300 0.132 0.000 2.314 29 Y HA 0.011 4.561 4.550 -0.001 0.000 0.294 29 Y C 1.808 177.801 175.900 0.155 0.000 1.119 29 Y CA 1.083 59.267 58.100 0.138 0.000 1.179 29 Y CB 0.251 38.790 38.460 0.131 0.000 1.025 29 Y HN 0.019 nan 8.280 nan 0.000 0.541 30 M N -0.704 119.049 119.600 0.254 0.000 2.334 30 M HA 0.155 4.634 4.480 -0.001 0.000 0.266 30 M C 1.785 178.243 176.300 0.263 0.000 1.082 30 M CA 1.274 56.718 55.300 0.239 0.000 1.141 30 M CB -0.877 31.903 32.600 0.300 0.000 1.380 30 M HN 0.386 nan 8.290 nan 0.000 0.440 31 A N -0.722 122.194 122.820 0.160 0.000 2.470 31 A HA 0.254 4.574 4.320 -0.001 0.000 0.251 31 A C 0.563 178.197 177.584 0.084 0.000 1.245 31 A CA -0.095 51.993 52.037 0.086 0.000 0.932 31 A CB -0.634 18.250 19.000 -0.193 0.000 1.037 31 A HN 0.655 nan 8.150 nan 0.000 0.522 32 N N -1.877 116.880 118.700 0.094 0.000 2.708 32 N HA -0.228 4.511 4.740 -0.001 0.000 0.251 32 N C -0.386 175.161 175.510 0.062 0.000 1.123 32 N CA 0.718 53.804 53.050 0.060 0.000 0.739 32 N CB -1.353 37.150 38.487 0.028 0.000 1.113 32 N HN 0.587 nan 8.380 nan 0.000 0.561 33 F N 1.204 121.104 119.950 -0.082 0.000 2.410 33 F HA 0.333 4.859 4.527 -0.001 0.000 0.349 33 F C 1.616 177.369 175.800 -0.078 0.000 1.117 33 F CA -0.006 57.906 58.000 -0.146 0.000 1.104 33 F CB 1.017 39.867 39.000 -0.249 0.000 1.122 33 F HN 0.050 nan 8.300 nan 0.000 0.483 34 T N 1.564 115.647 114.554 -0.786 0.000 3.040 34 T HA 0.348 4.697 4.350 -0.001 0.000 0.250 34 T C 1.000 175.331 174.700 -0.616 0.000 1.058 34 T CA 0.221 62.011 62.100 -0.518 0.000 0.988 34 T CB -0.380 68.308 68.868 -0.300 0.000 0.993 34 T HN 0.633 nan 8.240 nan 0.000 0.519 35 G N 1.490 109.525 108.800 -1.275 0.000 2.516 35 G HA2 0.399 4.359 3.960 -0.001 0.000 0.276 35 G HA3 0.399 4.359 3.960 -0.001 0.000 0.276 35 G C 0.824 175.571 174.900 -0.255 0.000 1.390 35 G CA 0.269 44.937 45.100 -0.720 0.000 1.050 35 G HN 0.384 nan 8.290 nan 0.000 0.519 36 T N -3.667 110.875 114.554 -0.021 0.000 3.044 36 T HA 0.622 4.971 4.350 -0.001 0.000 0.260 36 T C 0.322 175.114 174.700 0.154 0.000 1.019 36 T CA 0.591 62.759 62.100 0.114 0.000 0.921 36 T CB 0.301 69.272 68.868 0.171 0.000 1.053 36 T HN 1.131 nan 8.240 nan 0.000 0.533 37 A N -0.172 122.745 122.820 0.162 0.000 2.572 37 A HA 0.935 5.255 4.320 -0.001 0.000 0.295 37 A C 0.126 177.729 177.584 0.032 0.000 1.072 37 A CA -0.400 51.726 52.037 0.148 0.000 0.691 37 A CB 1.242 20.407 19.000 0.274 0.000 1.291 37 A HN 1.410 nan 8.150 nan 0.000 0.404 38 G N -1.236 107.516 108.800 -0.081 0.000 2.428 38 G HA2 0.579 4.539 3.960 -0.001 0.000 0.681 38 G HA3 0.579 4.539 3.960 -0.001 0.000 0.681 38 G C -0.739 173.871 174.900 -0.483 0.000 1.340 38 G CA 0.307 45.180 45.100 -0.379 0.000 0.915 38 G HN 2.347 nan 8.290 nan 0.000 0.645 39 V N -2.188 117.341 119.914 -0.641 0.000 3.078 39 V HA 0.934 5.054 4.120 -0.001 0.000 0.311 39 V C -0.168 175.558 176.094 -0.613 0.000 1.138 39 V CA -1.101 60.926 62.300 -0.456 0.000 1.007 39 V CB 1.897 33.597 31.823 -0.203 0.000 1.045 39 V HN 1.434 nan 8.190 nan 0.000 0.432 40 V N 3.487 123.190 119.914 -0.351 0.000 2.435 40 V HA 0.661 4.781 4.120 -0.001 0.000 0.290 40 V C -0.499 175.567 176.094 -0.047 0.000 1.030 40 V CA -0.374 61.787 62.300 -0.231 0.000 0.881 40 V CB 1.313 33.060 31.823 -0.128 0.000 0.983 40 V HN 0.921 nan 8.190 nan 0.000 0.445 41 L N 7.005 128.245 121.223 0.029 0.000 2.404 41 L HA 0.695 5.035 4.340 -0.001 0.000 0.272 41 L C -1.009 175.962 176.870 0.167 0.000 0.980 41 L CA 0.145 55.038 54.840 0.089 0.000 0.836 41 L CB 1.370 43.463 42.059 0.057 0.000 1.238 41 L HN 0.574 nan 8.230 nan 0.000 0.408 42 I N 4.364 125.055 120.570 0.203 0.000 2.447 42 I HA 0.497 4.667 4.170 -0.001 0.000 0.287 42 I C 0.153 176.455 176.117 0.308 0.000 1.023 42 I CA -0.301 61.161 61.300 0.270 0.000 1.083 42 I CB 2.153 40.359 38.000 0.343 0.000 1.245 42 I HN 0.782 nan 8.210 nan 0.000 0.434 43 S N 5.004 120.858 115.700 0.257 0.000 2.745 43 S HA 0.440 4.910 4.470 -0.001 0.000 0.292 43 S C 0.781 175.565 174.600 0.307 0.000 1.127 43 S CA -0.700 57.668 58.200 0.281 0.000 1.007 43 S CB 1.482 64.779 63.200 0.162 0.000 1.165 43 S HN 0.575 nan 8.310 nan 0.000 0.544 44 K N -0.174 120.384 120.400 0.262 0.000 2.365 44 K HA 0.089 4.408 4.320 -0.001 0.000 0.199 44 K C 1.160 177.789 176.600 0.048 0.000 1.045 44 K CA 0.856 57.220 56.287 0.127 0.000 0.962 44 K CB -0.082 32.501 32.500 0.138 0.000 0.759 44 K HN 0.394 nan 8.250 nan 0.000 0.469 45 K N -0.673 119.767 120.400 0.066 0.000 2.424 45 K HA 0.173 4.493 4.320 -0.001 0.000 0.198 45 K C 0.200 176.820 176.600 0.034 0.000 1.190 45 K CA 0.325 56.635 56.287 0.038 0.000 0.935 45 K CB 0.853 33.377 32.500 0.040 0.000 1.087 45 K HN -0.121 nan 8.250 nan 0.000 0.524 46 R N -0.956 119.579 120.500 0.059 0.000 2.905 46 R HA 0.794 5.134 4.340 -0.001 0.000 0.260 46 R C -1.570 174.784 176.300 0.090 0.000 1.086 46 R CA -0.998 55.138 56.100 0.060 0.000 0.978 46 R CB 2.214 32.552 30.300 0.065 0.000 1.215 46 R HN 0.017 nan 8.270 nan 0.000 0.480 47 A N 1.231 124.112 122.820 0.102 0.000 2.456 47 A HA 0.429 4.748 4.320 -0.001 0.000 0.288 47 A C -1.569 176.183 177.584 0.280 0.000 1.042 47 A CA -0.678 51.467 52.037 0.180 0.000 0.738 47 A CB 1.543 20.551 19.000 0.013 0.000 1.266 47 A HN 0.572 nan 8.150 nan 0.000 0.407 48 Q N 0.895 120.893 119.800 0.329 0.000 2.347 48 Q HA 0.517 4.856 4.340 -0.001 0.000 0.271 48 Q C -1.699 174.414 176.000 0.188 0.000 1.064 48 Q CA -0.553 55.406 55.803 0.258 0.000 0.800 48 Q CB 3.038 31.855 28.738 0.132 0.000 1.304 48 Q HN 0.677 nan 8.270 nan 0.000 0.438 49 F N 3.559 123.502 119.950 -0.011 0.000 2.334 49 F HA 0.465 4.991 4.527 -0.001 0.000 0.367 49 F C -0.915 174.809 175.800 -0.127 0.000 1.115 49 F CA -0.648 57.223 58.000 -0.215 0.000 1.116 49 F CB 0.472 39.260 39.000 -0.355 0.000 1.230 49 F HN 0.417 nan 8.300 nan 0.000 0.484 50 I N 6.174 126.496 120.570 -0.413 0.000 2.297 50 I HA 0.307 4.476 4.170 -0.001 0.000 0.291 50 I C 0.253 176.253 176.117 -0.196 0.000 1.033 50 I CA -0.038 61.162 61.300 -0.167 0.000 1.253 50 I CB 1.208 39.151 38.000 -0.095 0.000 1.396 50 I HN 0.554 nan 8.210 nan 0.000 0.476 51 T N 3.336 117.901 114.554 0.018 0.000 2.804 51 T HA 0.265 4.614 4.350 -0.001 0.000 0.290 51 T C -1.203 173.509 174.700 0.019 0.000 1.099 51 T CA -0.496 61.648 62.100 0.075 0.000 1.011 51 T CB 1.930 70.884 68.868 0.143 0.000 1.291 51 T HN 0.550 nan 8.240 nan 0.000 0.523 52 D N -0.096 120.358 120.400 0.090 0.000 2.329 52 D HA 0.255 4.894 4.640 -0.001 0.000 0.246 52 D C 0.926 177.258 176.300 0.053 0.000 1.111 52 D CA -0.408 53.554 54.000 -0.063 0.000 0.941 52 D CB 0.495 41.371 40.800 0.127 0.000 1.169 52 D HN 0.385 nan 8.370 nan 0.000 0.441 53 F N 2.721 122.609 119.950 -0.104 0.000 2.147 53 F HA -0.233 4.294 4.527 -0.001 0.000 0.301 53 F C 2.095 177.890 175.800 -0.008 0.000 1.084 53 F CA 2.036 60.008 58.000 -0.047 0.000 1.268 53 F CB -0.005 38.960 39.000 -0.058 0.000 1.009 53 F HN 0.495 nan 8.300 nan 0.000 0.486 54 R N -1.453 118.988 120.500 -0.098 0.000 2.285 54 R HA -0.166 4.174 4.340 -0.001 0.000 0.213 54 R C 1.196 177.304 176.300 -0.319 0.000 1.068 54 R CA 1.812 57.750 56.100 -0.271 0.000 1.004 54 R CB -1.101 29.079 30.300 -0.201 0.000 0.873 54 R HN 0.459 nan 8.270 nan 0.000 0.467 55 Y N -0.370 119.900 120.300 -0.051 0.000 2.444 55 Y HA 0.171 4.720 4.550 -0.001 0.000 0.249 55 Y C 1.975 177.879 175.900 0.007 0.000 1.134 55 Y CA -0.437 57.699 58.100 0.061 0.000 1.261 55 Y CB 0.954 39.572 38.460 0.263 0.000 1.143 55 Y HN -0.164 nan 8.280 nan 0.000 0.523 56 V N 0.447 120.373 119.914 0.019 0.000 2.453 56 V HA -0.321 3.799 4.120 -0.001 0.000 0.252 56 V C 1.946 178.031 176.094 -0.016 0.000 1.068 56 V CA 1.975 64.270 62.300 -0.009 0.000 1.070 56 V CB -0.282 31.498 31.823 -0.073 0.000 0.664 56 V HN 0.474 nan 8.190 nan 0.000 0.461 57 E N -0.552 119.615 120.200 -0.055 0.000 2.012 57 E HA -0.297 4.052 4.350 -0.001 0.000 0.197 57 E C 2.360 178.976 176.600 0.026 0.000 1.007 57 E CA 1.760 58.141 56.400 -0.032 0.000 0.816 57 E CB -0.203 29.461 29.700 -0.061 0.000 0.762 57 E HN 0.632 nan 8.360 nan 0.000 0.451 58 Q N -0.219 119.640 119.800 0.098 0.000 2.045 58 Q HA -0.225 4.114 4.340 -0.001 0.000 0.206 58 Q C 2.171 178.243 176.000 0.121 0.000 0.991 58 Q CA 1.619 57.505 55.803 0.138 0.000 0.851 58 Q CB -0.204 28.700 28.738 0.277 0.000 0.911 58 Q HN 0.247 nan 8.270 nan 0.000 0.418 59 A N -0.131 122.764 122.820 0.124 0.000 1.898 59 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 59 A C 2.159 179.666 177.584 -0.128 0.000 1.181 59 A CA 1.639 53.593 52.037 -0.138 0.000 0.620 59 A CB -0.694 18.114 19.000 -0.320 0.000 0.819 59 A HN 0.327 nan 8.150 nan 0.000 0.442 60 S N -0.747 114.930 115.700 -0.038 0.000 2.370 60 S HA -0.196 4.273 4.470 -0.001 0.000 0.226 60 S C 2.068 176.662 174.600 -0.010 0.000 1.033 60 S CA 1.938 60.130 58.200 -0.013 0.000 1.011 60 S CB -0.283 62.919 63.200 0.002 0.000 0.852 60 S HN 0.604 nan 8.310 nan 0.000 0.457 61 K N 0.230 120.624 120.400 -0.009 0.000 1.965 61 K HA -0.096 4.224 4.320 -0.001 0.000 0.214 61 K C 2.521 179.115 176.600 -0.010 0.000 1.042 61 K CA 1.682 57.965 56.287 -0.007 0.000 0.950 61 K CB -0.320 32.176 32.500 -0.006 0.000 0.733 61 K HN 0.394 nan 8.250 nan 0.000 0.441 62 Q N -0.278 119.513 119.800 -0.015 0.000 1.993 62 Q HA -0.085 4.254 4.340 -0.001 0.000 0.202 62 Q C 1.371 177.366 176.000 -0.009 0.000 0.984 62 Q CA 1.484 57.279 55.803 -0.013 0.000 0.837 62 Q CB -0.156 28.581 28.738 -0.002 0.000 0.902 62 Q HN 0.363 nan 8.270 nan 0.000 0.423 63 A N 1.251 124.024 122.820 -0.077 0.000 2.604 63 A HA 0.169 4.488 4.320 -0.001 0.000 0.248 63 A C 0.199 177.894 177.584 0.186 0.000 1.466 63 A CA -0.150 51.888 52.037 0.001 0.000 1.222 63 A CB -0.531 18.239 19.000 -0.383 0.000 0.945 63 A HN 0.173 nan 8.150 nan 0.000 0.600 64 V N 0.098 120.069 119.914 0.095 0.000 2.655 64 V HA 0.454 4.573 4.120 -0.001 0.000 0.300 64 V C 1.384 177.497 176.094 0.032 0.000 1.044 64 V CA 1.630 63.968 62.300 0.063 0.000 1.095 64 V CB 0.706 32.542 31.823 0.021 0.000 0.952 64 V HN 1.494 nan 8.190 nan 0.000 0.485 65 G N 4.481 113.275 108.800 -0.010 0.000 2.232 65 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.226 65 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.226 65 G C -0.137 174.630 174.900 -0.221 0.000 0.996 65 G CA 0.257 45.281 45.100 -0.126 0.000 0.626 65 G HN 0.760 nan 8.290 nan 0.000 0.509 66 Y N 1.815 122.134 120.300 0.032 0.000 2.352 66 Y HA 0.544 5.093 4.550 -0.001 0.000 0.326 66 Y C 0.885 176.820 175.900 0.058 0.000 1.166 66 Y CA -0.717 57.421 58.100 0.063 0.000 1.182 66 Y CB 0.782 39.310 38.460 0.113 0.000 1.216 66 Y HN 0.182 nan 8.280 nan 0.000 0.474 67 E N 3.354 123.688 120.200 0.224 0.000 2.366 67 E HA 0.113 4.463 4.350 -0.001 0.000 0.266 67 E C -0.843 175.869 176.600 0.188 0.000 1.015 67 E CA -0.084 56.412 56.400 0.160 0.000 0.906 67 E CB 0.485 30.256 29.700 0.119 0.000 0.979 67 E HN 0.300 nan 8.360 nan 0.000 0.443 68 I N 4.478 125.134 120.570 0.143 0.000 2.310 68 I HA 0.120 4.289 4.170 -0.001 0.000 0.287 68 I C -0.251 175.935 176.117 0.116 0.000 1.073 68 I CA -0.553 60.835 61.300 0.147 0.000 1.216 68 I CB 0.416 38.476 38.000 0.101 0.000 1.415 68 I HN 0.222 nan 8.210 nan 0.000 0.480 69 V N 6.476 126.459 119.914 0.116 0.000 2.407 69 V HA 0.298 4.418 4.120 -0.001 0.000 0.278 69 V C 0.447 176.592 176.094 0.085 0.000 1.037 69 V CA -0.713 61.640 62.300 0.088 0.000 0.900 69 V CB 1.459 33.327 31.823 0.074 0.000 0.983 69 V HN 0.658 nan 8.190 nan 0.000 0.459 70 Q N 2.555 122.398 119.800 0.072 0.000 2.259 70 Q HA 0.373 4.713 4.340 -0.001 0.000 0.246 70 Q C -0.595 175.438 176.000 0.056 0.000 0.920 70 Q CA -0.631 55.195 55.803 0.038 0.000 0.895 70 Q CB 1.045 29.816 28.738 0.055 0.000 1.220 70 Q HN 0.986 nan 8.270 nan 0.000 0.439 71 H N -0.609 118.493 119.070 0.055 0.000 2.457 71 H HA 0.579 5.135 4.556 -0.001 0.000 0.335 71 H C -0.876 174.473 175.328 0.036 0.000 1.115 71 H CA -0.893 55.172 56.048 0.029 0.000 1.219 71 H CB 1.354 31.119 29.762 0.005 0.000 1.471 71 H HN 0.562 nan 8.280 nan 0.000 0.491 72 A N 3.288 126.184 122.820 0.126 0.000 3.118 72 A HA 0.570 4.890 4.320 -0.001 0.000 0.256 72 A C 1.327 178.983 177.584 0.121 0.000 1.667 72 A CA 0.443 52.525 52.037 0.074 0.000 1.338 72 A CB -1.592 17.428 19.000 0.034 0.000 1.127 72 A HN 1.353 nan 8.150 nan 0.000 0.634 73 G N -0.175 108.776 108.800 0.252 0.000 1.676 73 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.199 73 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.199 73 G C -0.323 174.688 174.900 0.185 0.000 1.990 73 G CA -0.389 44.822 45.100 0.186 0.000 1.393 73 G HN 0.506 nan 8.290 nan 0.000 0.449 74 L N 1.698 122.923 121.223 0.004 0.000 2.295 74 L HA 0.548 4.888 4.340 -0.001 0.000 0.285 74 L C 1.715 178.353 176.870 -0.386 0.000 1.035 74 L CA -0.530 54.205 54.840 -0.174 0.000 0.806 74 L CB 1.845 43.826 42.059 -0.130 0.000 1.214 74 L HN 0.544 nan 8.230 nan 0.000 0.426 75 I N 2.252 122.432 120.570 -0.649 0.000 2.394 75 I HA -0.249 3.921 4.170 -0.001 0.000 0.251 75 I C 1.948 177.870 176.117 -0.325 0.000 1.136 75 I CA 1.467 62.366 61.300 -0.668 0.000 1.425 75 I CB 0.370 38.041 38.000 -0.547 0.000 1.079 75 I HN 0.663 nan 8.210 nan 0.000 0.425 76 I N 0.864 121.247 120.570 -0.311 0.000 2.179 76 I HA -0.312 3.857 4.170 -0.001 0.000 0.242 76 I C 2.062 178.004 176.117 -0.291 0.000 1.088 76 I CA 1.436 62.511 61.300 -0.375 0.000 1.357 76 I CB -0.902 36.805 38.000 -0.488 0.000 1.051 76 I HN 0.183 nan 8.210 nan 0.000 0.409 77 D N 0.430 120.695 120.400 -0.225 0.000 2.133 77 D HA -0.236 4.404 4.640 -0.001 0.000 0.195 77 D C 2.138 178.369 176.300 -0.114 0.000 0.997 77 D CA 1.365 55.272 54.000 -0.155 0.000 0.840 77 D CB -0.194 40.538 40.800 -0.113 0.000 0.947 77 D HN 0.377 nan 8.370 nan 0.000 0.452 78 E N 0.410 120.547 120.200 -0.105 0.000 2.107 78 E HA -0.083 4.266 4.350 -0.001 0.000 0.191 78 E C 2.081 178.650 176.600 -0.051 0.000 0.982 78 E CA 0.335 56.707 56.400 -0.047 0.000 0.809 78 E CB 0.009 29.713 29.700 0.007 0.000 0.756 78 E HN 0.031 nan 8.360 nan 0.000 0.459 79 V N 0.835 120.698 119.914 -0.085 0.000 2.295 79 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 79 V C 2.386 178.447 176.094 -0.054 0.000 1.049 79 V CA 1.833 64.103 62.300 -0.051 0.000 1.024 79 V CB -1.072 30.735 31.823 -0.027 0.000 0.648 79 V HN 0.418 nan 8.190 nan 0.000 0.447 80 A N -0.442 122.316 122.820 -0.104 0.000 1.978 80 A HA -0.281 4.038 4.320 -0.001 0.000 0.220 80 A C 2.345 179.890 177.584 -0.065 0.000 1.170 80 A CA 2.249 54.223 52.037 -0.106 0.000 0.636 80 A CB -0.501 18.408 19.000 -0.152 0.000 0.810 80 A HN 0.535 nan 8.150 nan 0.000 0.448 81 K N -1.029 119.339 120.400 -0.054 0.000 2.026 81 K HA -0.172 4.148 4.320 -0.001 0.000 0.208 81 K C 2.213 178.806 176.600 -0.011 0.000 1.048 81 K CA 1.521 57.791 56.287 -0.030 0.000 0.929 81 K CB -0.107 32.380 32.500 -0.021 0.000 0.713 81 K HN 0.395 nan 8.250 nan 0.000 0.439 82 Q N 0.101 119.899 119.800 -0.004 0.000 2.172 82 Q HA -0.068 4.272 4.340 -0.001 0.000 0.200 82 Q C 2.179 178.192 176.000 0.022 0.000 0.964 82 Q CA 0.815 56.628 55.803 0.015 0.000 0.855 82 Q CB -0.176 28.577 28.738 0.025 0.000 0.918 82 Q HN 0.160 nan 8.270 nan 0.000 0.444 83 V N 1.493 121.416 119.914 0.015 0.000 2.407 83 V HA -0.224 3.895 4.120 -0.001 0.000 0.248 83 V C 2.429 178.532 176.094 0.016 0.000 1.055 83 V CA 1.476 63.790 62.300 0.023 0.000 1.049 83 V CB -0.420 31.413 31.823 0.017 0.000 0.662 83 V HN 0.237 nan 8.190 nan 0.000 0.455 84 K N -0.067 120.333 120.400 0.001 0.000 2.009 84 K HA -0.174 4.146 4.320 -0.001 0.000 0.210 84 K C 2.218 178.825 176.600 0.011 0.000 1.049 84 K CA 1.528 57.815 56.287 0.001 0.000 0.929 84 K CB -0.373 32.121 32.500 -0.010 0.000 0.714 84 K HN 0.488 nan 8.250 nan 0.000 0.440 85 E N 0.846 121.055 120.200 0.014 0.000 2.038 85 E HA -0.167 4.183 4.350 -0.001 0.000 0.195 85 E C 2.128 178.746 176.600 0.029 0.000 1.000 85 E CA 0.869 57.282 56.400 0.021 0.000 0.803 85 E CB -0.276 29.438 29.700 0.023 0.000 0.750 85 E HN 0.308 nan 8.360 nan 0.000 0.448 86 L N 0.080 121.325 121.223 0.037 0.000 2.450 86 L HA -0.061 4.279 4.340 -0.001 0.000 0.224 86 L C 1.295 178.194 176.870 0.047 0.000 1.149 86 L CA 0.711 55.581 54.840 0.049 0.000 0.816 86 L CB -0.774 41.323 42.059 0.063 0.000 0.932 86 L HN 0.280 nan 8.230 nan 0.000 0.449 87 G N 1.280 110.102 108.800 0.037 0.000 2.273 87 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.280 87 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.280 87 G C 0.128 175.052 174.900 0.040 0.000 1.047 87 G CA -0.072 45.048 45.100 0.034 0.000 0.869 87 G HN 0.345 nan 8.290 nan 0.000 0.502 88 I N 0.322 120.918 120.570 0.043 0.000 2.452 88 I HA 0.109 4.279 4.170 -0.001 0.000 0.287 88 I C 1.482 177.622 176.117 0.038 0.000 1.079 88 I CA -0.491 60.836 61.300 0.045 0.000 1.387 88 I CB 1.231 39.261 38.000 0.049 0.000 1.404 88 I HN 0.093 nan 8.210 nan 0.000 0.522 89 Q N 5.094 124.916 119.800 0.036 0.000 2.302 89 Q HA 0.117 4.456 4.340 -0.001 0.000 0.202 89 Q C -0.058 175.967 176.000 0.041 0.000 0.936 89 Q CA 0.950 56.773 55.803 0.034 0.000 0.886 89 Q CB 0.180 28.936 28.738 0.030 0.000 0.986 89 Q HN 0.522 nan 8.270 nan 0.000 0.487 90 K N 0.832 121.253 120.400 0.035 0.000 2.664 90 K HA 0.298 4.618 4.320 -0.001 0.000 0.234 90 K C -1.424 175.185 176.600 0.015 0.000 0.980 90 K CA -0.420 55.887 56.287 0.034 0.000 0.996 90 K CB 1.454 33.959 32.500 0.008 0.000 1.190 90 K HN -0.112 nan 8.250 nan 0.000 0.479 91 L N 2.016 123.297 121.223 0.096 0.000 2.264 91 L HA 0.518 4.858 4.340 -0.001 0.000 0.289 91 L C 0.129 177.042 176.870 0.072 0.000 1.044 91 L CA 0.126 55.029 54.840 0.104 0.000 0.807 91 L CB 1.202 43.409 42.059 0.245 0.000 1.192 91 L HN 0.601 nan 8.230 nan 0.000 0.425 92 G N 4.520 113.267 108.800 -0.088 0.000 2.444 92 G HA2 0.476 4.435 3.960 -0.001 0.000 0.268 92 G HA3 0.476 4.435 3.960 -0.001 0.000 0.268 92 G C -0.951 173.889 174.900 -0.099 0.000 1.203 92 G CA -0.310 44.676 45.100 -0.189 0.000 0.835 92 G HN 0.711 nan 8.290 nan 0.000 0.543 93 F N -1.315 118.431 119.950 -0.339 0.000 2.664 93 F HA 0.635 5.162 4.527 -0.001 0.000 0.317 93 F C -0.298 175.378 175.800 -0.207 0.000 1.108 93 F CA -1.563 56.263 58.000 -0.291 0.000 0.957 93 F CB 1.475 40.174 39.000 -0.501 0.000 1.365 93 F HN 0.377 nan 8.300 nan 0.000 0.475 94 E N 1.649 121.861 120.200 0.020 0.000 1.861 94 E HA 0.052 4.402 4.350 -0.001 0.000 0.263 94 E C 0.409 177.019 176.600 0.016 0.000 1.137 94 E CA -0.126 56.248 56.400 -0.044 0.000 0.944 94 E CB 0.832 30.542 29.700 0.016 0.000 1.092 94 E HN 0.765 nan 8.360 nan 0.000 0.420 95 Q N 1.571 121.258 119.800 -0.189 0.000 2.364 95 Q HA -0.167 4.173 4.340 -0.001 0.000 0.207 95 Q C 0.391 176.392 176.000 0.002 0.000 0.970 95 Q CA 1.187 56.952 55.803 -0.062 0.000 0.888 95 Q CB 0.224 28.796 28.738 -0.277 0.000 0.951 95 Q HN 0.254 nan 8.270 nan 0.000 0.469 96 D N -0.127 120.258 120.400 -0.024 0.000 2.349 96 D HA 0.026 4.666 4.640 -0.001 0.000 0.215 96 D C 0.759 177.068 176.300 0.015 0.000 1.016 96 D CA 0.729 54.721 54.000 -0.013 0.000 0.870 96 D CB 0.591 41.373 40.800 -0.030 0.000 0.917 96 D HN 0.272 nan 8.370 nan 0.000 0.524 97 T N -0.069 114.507 114.554 0.037 0.000 3.098 97 T HA 0.118 4.468 4.350 -0.001 0.000 0.246 97 T C 0.495 175.232 174.700 0.062 0.000 0.983 97 T CA -0.458 61.669 62.100 0.045 0.000 1.094 97 T CB 0.592 69.485 68.868 0.042 0.000 1.035 97 T HN -0.060 nan 8.240 nan 0.000 0.456 98 L N 4.442 125.722 121.223 0.095 0.000 2.540 98 L HA 0.215 4.554 4.340 -0.001 0.000 0.276 98 L C 0.822 177.748 176.870 0.094 0.000 1.212 98 L CA 0.310 55.204 54.840 0.090 0.000 0.893 98 L CB 0.140 42.268 42.059 0.116 0.000 1.138 98 L HN 0.330 nan 8.230 nan 0.000 0.491 99 T N 1.590 116.194 114.554 0.083 0.000 2.882 99 T HA 0.103 4.452 4.350 -0.001 0.000 0.287 99 T C 0.976 175.767 174.700 0.152 0.000 1.014 99 T CA 0.082 62.248 62.100 0.111 0.000 1.049 99 T CB 0.361 69.287 68.868 0.096 0.000 1.001 99 T HN 0.582 nan 8.240 nan 0.000 0.525 100 Y N 1.716 122.065 120.300 0.081 0.000 2.114 100 Y HA -0.148 4.401 4.550 -0.001 0.000 0.284 100 Y C 2.968 178.966 175.900 0.163 0.000 1.143 100 Y CA 2.585 60.760 58.100 0.125 0.000 1.135 100 Y CB -0.804 37.700 38.460 0.073 0.000 0.980 100 Y HN 0.862 nan 8.280 nan 0.000 0.499 101 S N -1.088 114.742 115.700 0.217 0.000 2.378 101 S HA -0.340 4.129 4.470 -0.001 0.000 0.229 101 S C 2.346 176.953 174.600 0.011 0.000 1.052 101 S CA 2.378 60.639 58.200 0.101 0.000 1.084 101 S CB -1.242 62.018 63.200 0.101 0.000 0.950 101 S HN 0.579 nan 8.310 nan 0.000 0.440 102 S N -0.950 114.782 115.700 0.052 0.000 2.436 102 S HA -0.040 4.430 4.470 -0.001 0.000 0.228 102 S C 1.574 176.232 174.600 0.095 0.000 1.014 102 S CA 0.893 59.147 58.200 0.091 0.000 0.950 102 S CB -0.759 62.507 63.200 0.110 0.000 0.784 102 S HN 0.757 nan 8.310 nan 0.000 0.504 103 Y N 2.847 123.063 120.300 -0.141 0.000 2.089 103 Y HA -0.148 4.401 4.550 -0.001 0.000 0.282 103 Y C 2.689 178.437 175.900 -0.254 0.000 1.139 103 Y CA 2.320 60.289 58.100 -0.219 0.000 1.123 103 Y CB -1.101 37.167 38.460 -0.320 0.000 0.980 103 Y HN 0.421 nan 8.280 nan 0.000 0.493 104 S N 0.425 115.848 115.700 -0.463 0.000 2.399 104 S HA -0.138 4.332 4.470 -0.001 0.000 0.231 104 S C 2.129 176.498 174.600 -0.385 0.000 1.022 104 S CA 0.948 58.824 58.200 -0.538 0.000 0.983 104 S CB -1.007 61.944 63.200 -0.415 0.000 0.803 104 S HN 0.575 nan 8.310 nan 0.000 0.480 105 A N 1.191 123.849 122.820 -0.270 0.000 1.929 105 A HA 0.049 4.368 4.320 -0.001 0.000 0.216 105 A C 1.937 179.304 177.584 -0.361 0.000 1.176 105 A CA 1.374 53.261 52.037 -0.251 0.000 0.628 105 A CB -1.002 17.891 19.000 -0.179 0.000 0.816 105 A HN 0.668 nan 8.150 nan 0.000 0.444 106 H N -0.586 118.192 119.070 -0.486 0.000 2.423 106 H HA -0.004 4.551 4.556 -0.001 0.000 0.297 106 H C 2.025 176.804 175.328 -0.915 0.000 1.075 106 H CA 1.717 57.340 56.048 -0.707 0.000 1.342 106 H CB 0.082 29.304 29.762 -0.900 0.000 1.395 106 H HN 0.489 nan 8.280 nan 0.000 0.530 107 K N 0.774 120.692 120.400 -0.803 0.000 2.103 107 K HA -0.121 4.198 4.320 -0.001 0.000 0.204 107 K C 1.335 177.692 176.600 -0.405 0.000 1.052 107 K CA 1.282 57.164 56.287 -0.674 0.000 0.945 107 K CB 0.210 32.267 32.500 -0.738 0.000 0.722 107 K HN 0.310 nan 8.250 nan 0.000 0.443 108 E N -0.593 119.397 120.200 -0.349 0.000 2.482 108 E HA -0.045 4.304 4.350 -0.001 0.000 0.196 108 E C 1.300 177.766 176.600 -0.223 0.000 1.047 108 E CA 0.539 56.798 56.400 -0.235 0.000 0.869 108 E CB 0.369 29.956 29.700 -0.189 0.000 0.836 108 E HN 0.367 nan 8.360 nan 0.000 0.520 109 A N 0.361 123.011 122.820 -0.283 0.000 1.973 109 A HA 0.162 4.482 4.320 -0.001 0.000 0.210 109 A C 0.971 178.422 177.584 -0.221 0.000 1.200 109 A CA 0.074 51.961 52.037 -0.249 0.000 0.707 109 A CB 0.451 19.268 19.000 -0.306 0.000 0.862 109 A HN 0.051 nan 8.150 nan 0.000 0.461 110 I N 0.557 120.966 120.570 -0.267 0.000 2.428 110 I HA 0.152 4.321 4.170 -0.001 0.000 0.296 110 I C 0.099 176.128 176.117 -0.146 0.000 0.985 110 I CA -0.271 60.904 61.300 -0.207 0.000 1.260 110 I CB 1.514 39.355 38.000 -0.264 0.000 1.389 110 I HN 0.199 nan 8.210 nan 0.000 0.484 111 D N 3.839 124.186 120.400 -0.088 0.000 2.162 111 D HA 0.032 4.672 4.640 -0.001 0.000 0.205 111 D C 0.995 177.281 176.300 -0.023 0.000 0.964 111 D CA 0.491 54.459 54.000 -0.053 0.000 0.847 111 D CB 0.181 40.958 40.800 -0.037 0.000 0.988 111 D HN 0.639 nan 8.370 nan 0.000 0.480 112 A N 1.276 124.091 122.820 -0.007 0.000 2.613 112 A HA -0.120 4.199 4.320 -0.001 0.000 0.230 112 A C 0.420 178.043 177.584 0.065 0.000 1.051 112 A CA 0.337 52.394 52.037 0.033 0.000 0.754 112 A CB -0.068 18.965 19.000 0.055 0.000 0.979 112 A HN 0.126 nan 8.150 nan 0.000 0.510 113 E N -0.408 119.846 120.200 0.091 0.000 2.413 113 E HA 0.185 4.534 4.350 -0.001 0.000 0.263 113 E C -1.069 175.692 176.600 0.269 0.000 1.015 113 E CA 0.351 56.836 56.400 0.141 0.000 0.916 113 E CB 0.371 30.134 29.700 0.106 0.000 0.947 113 E HN 0.432 nan 8.360 nan 0.000 0.440 114 F N 5.140 125.147 119.950 0.095 0.000 2.375 114 F HA 0.314 4.841 4.527 -0.001 0.000 0.361 114 F C -0.361 175.678 175.800 0.398 0.000 1.117 114 F CA -1.258 56.859 58.000 0.195 0.000 1.037 114 F CB 0.453 39.465 39.000 0.020 0.000 1.192 114 F HN 0.246 nan 8.300 nan 0.000 0.452 115 I N 5.379 126.044 120.570 0.158 0.000 2.382 115 I HA 0.545 4.714 4.170 -0.001 0.000 0.286 115 I C -2.953 172.865 176.117 -0.498 0.000 1.002 115 I CA -2.585 58.698 61.300 -0.028 0.000 1.135 115 I CB 1.751 39.718 38.000 -0.056 0.000 1.288 115 I HN 0.229 nan 8.210 nan 0.000 0.448 116 P HA 0.133 nan 4.420 nan 0.000 0.264 116 P C -0.223 176.653 177.300 -0.707 0.000 1.193 116 P CA 0.454 62.869 63.100 -1.142 0.000 0.763 116 P CB 0.749 32.134 31.700 -0.525 0.000 0.810 117 T N -0.610 113.518 114.554 -0.709 0.000 2.906 117 T HA 0.768 5.117 4.350 -0.001 0.000 0.295 117 T C -0.660 173.870 174.700 -0.283 0.000 1.075 117 T CA -0.740 61.133 62.100 -0.379 0.000 1.005 117 T CB 1.456 70.148 68.868 -0.293 0.000 1.136 117 T HN 0.377 nan 8.240 nan 0.000 0.498 118 S N -0.345 115.251 115.700 -0.174 0.000 2.564 118 S HA 0.710 5.180 4.470 -0.001 0.000 0.274 118 S C 0.936 175.492 174.600 -0.074 0.000 1.124 118 S CA -0.041 58.089 58.200 -0.117 0.000 0.869 118 S CB 1.067 64.204 63.200 -0.105 0.000 1.105 118 S HN 2.511 nan 8.310 nan 0.000 0.472 119 G N 0.655 109.424 108.800 -0.051 0.000 2.212 119 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.266 119 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.266 119 G C 0.541 175.433 174.900 -0.014 0.000 0.978 119 G CA 0.474 45.555 45.100 -0.032 0.000 0.632 119 G HN 0.814 nan 8.290 nan 0.000 0.537 120 L N 0.453 121.673 121.223 -0.005 0.000 1.994 120 L HA 0.024 4.363 4.340 -0.001 0.000 0.208 120 L C 3.075 179.973 176.870 0.047 0.000 1.071 120 L CA 2.363 57.224 54.840 0.034 0.000 0.745 120 L CB -0.913 41.182 42.059 0.060 0.000 0.892 120 L HN 0.247 nan 8.230 nan 0.000 0.431 121 V N -1.217 118.722 119.914 0.041 0.000 2.719 121 V HA -0.166 3.954 4.120 -0.001 0.000 0.252 121 V C 2.321 178.378 176.094 -0.062 0.000 1.065 121 V CA 0.923 63.244 62.300 0.035 0.000 1.086 121 V CB -0.466 31.396 31.823 0.065 0.000 0.700 121 V HN 0.376 nan 8.190 nan 0.000 0.467 122 E N 0.313 120.479 120.200 -0.056 0.000 2.160 122 E HA -0.209 4.141 4.350 -0.001 0.000 0.195 122 E C 2.208 178.770 176.600 -0.064 0.000 0.991 122 E CA 0.983 57.334 56.400 -0.082 0.000 0.810 122 E CB -0.264 29.407 29.700 -0.049 0.000 0.742 122 E HN 0.457 nan 8.360 nan 0.000 0.466 123 K N 0.201 120.585 120.400 -0.026 0.000 2.148 123 K HA -0.119 4.200 4.320 -0.001 0.000 0.204 123 K C 1.608 178.212 176.600 0.008 0.000 1.050 123 K CA 0.675 56.959 56.287 -0.005 0.000 0.942 123 K CB 0.042 32.549 32.500 0.011 0.000 0.724 123 K HN 0.071 nan 8.250 nan 0.000 0.446 124 L N 0.942 122.174 121.223 0.015 0.000 2.027 124 L HA -0.106 4.233 4.340 -0.001 0.000 0.206 124 L C 2.305 179.185 176.870 0.016 0.000 1.074 124 L CA 1.619 56.505 54.840 0.077 0.000 0.745 124 L CB -0.416 41.771 42.059 0.213 0.000 0.898 124 L HN 0.058 nan 8.230 nan 0.000 0.433 125 R N -0.999 119.367 120.500 -0.223 0.000 2.235 125 R HA -0.074 4.265 4.340 -0.001 0.000 0.213 125 R C 2.077 178.342 176.300 -0.059 0.000 1.059 125 R CA 0.411 56.329 56.100 -0.303 0.000 0.997 125 R CB -0.397 29.619 30.300 -0.472 0.000 0.884 125 R HN 0.185 nan 8.270 nan 0.000 0.462 126 L N 0.842 122.045 121.223 -0.032 0.000 2.042 126 L HA -0.067 4.273 4.340 -0.001 0.000 0.210 126 L C 0.421 177.310 176.870 0.031 0.000 1.076 126 L CA 1.639 56.481 54.840 0.003 0.000 0.749 126 L CB 0.122 42.182 42.059 0.002 0.000 0.893 126 L HN -0.021 nan 8.230 nan 0.000 0.432 127 I N 1.441 122.040 120.570 0.048 0.000 2.307 127 I HA 0.203 4.373 4.170 -0.001 0.000 0.289 127 I C 0.056 176.226 176.117 0.088 0.000 1.021 127 I CA -0.727 60.608 61.300 0.057 0.000 1.224 127 I CB 0.600 38.630 38.000 0.051 0.000 1.376 127 I HN 0.006 nan 8.210 nan 0.000 0.470 128 K N 4.346 124.793 120.400 0.077 0.000 2.368 128 K HA 0.198 4.517 4.320 -0.001 0.000 0.282 128 K C 0.745 177.381 176.600 0.060 0.000 1.035 128 K CA -0.099 56.240 56.287 0.087 0.000 0.973 128 K CB 0.380 32.911 32.500 0.053 0.000 0.957 128 K HN 0.749 nan 8.250 nan 0.000 0.474 129 T N -0.840 113.754 114.554 0.066 0.000 2.766 129 T HA 0.066 4.416 4.350 -0.001 0.000 0.295 129 T C 0.752 175.450 174.700 -0.003 0.000 1.024 129 T CA -0.606 61.513 62.100 0.031 0.000 1.018 129 T CB 0.600 69.483 68.868 0.025 0.000 1.002 129 T HN 0.419 nan 8.240 nan 0.000 0.532 130 D N 0.710 121.105 120.400 -0.008 0.000 2.133 130 D HA -0.091 4.548 4.640 -0.001 0.000 0.195 130 D C 2.432 178.710 176.300 -0.037 0.000 0.997 130 D CA 1.557 55.545 54.000 -0.019 0.000 0.840 130 D CB -0.610 40.182 40.800 -0.014 0.000 0.947 130 D HN 0.596 nan 8.370 nan 0.000 0.452 131 S N 0.476 116.152 115.700 -0.040 0.000 2.365 131 S HA -0.206 4.263 4.470 -0.001 0.000 0.225 131 S C 1.854 176.383 174.600 -0.119 0.000 1.039 131 S CA 1.192 59.355 58.200 -0.061 0.000 1.033 131 S CB -0.301 62.869 63.200 -0.050 0.000 0.887 131 S HN 0.386 nan 8.310 nan 0.000 0.447 132 E N 0.523 120.634 120.200 -0.148 0.000 2.085 132 E HA -0.107 4.243 4.350 -0.001 0.000 0.194 132 E C 2.000 178.442 176.600 -0.263 0.000 0.994 132 E CA 1.060 57.265 56.400 -0.324 0.000 0.801 132 E CB -0.254 29.318 29.700 -0.214 0.000 0.743 132 E HN 0.489 nan 8.360 nan 0.000 0.453 133 I N 0.865 121.361 120.570 -0.124 0.000 2.315 133 I HA -0.259 3.910 4.170 -0.001 0.000 0.248 133 I C 2.516 178.594 176.117 -0.065 0.000 1.117 133 I CA 0.983 62.239 61.300 -0.075 0.000 1.404 133 I CB -0.181 37.796 38.000 -0.037 0.000 1.071 133 I HN 0.032 nan 8.210 nan 0.000 0.419 134 K N 1.699 122.061 120.400 -0.064 0.000 2.057 134 K HA -0.166 4.153 4.320 -0.001 0.000 0.207 134 K C 2.039 178.627 176.600 -0.019 0.000 1.049 134 K CA 1.528 57.794 56.287 -0.036 0.000 0.931 134 K CB -0.078 32.405 32.500 -0.029 0.000 0.714 134 K HN 0.206 nan 8.250 nan 0.000 0.440 135 I N 0.882 121.417 120.570 -0.059 0.000 2.202 135 I HA -0.274 3.896 4.170 -0.001 0.000 0.242 135 I C 2.162 178.317 176.117 0.063 0.000 1.091 135 I CA 0.989 62.297 61.300 0.013 0.000 1.368 135 I CB -0.210 37.711 38.000 -0.132 0.000 1.058 135 I HN 0.163 nan 8.210 nan 0.000 0.410 136 L N 0.510 121.713 121.223 -0.032 0.000 2.043 136 L HA -0.269 4.070 4.340 -0.001 0.000 0.212 136 L C 2.621 179.510 176.870 0.032 0.000 1.075 136 L CA 1.577 56.437 54.840 0.034 0.000 0.752 136 L CB -0.569 41.492 42.059 0.004 0.000 0.891 136 L HN 0.225 nan 8.230 nan 0.000 0.432 137 K N -0.452 119.950 120.400 0.004 0.000 2.057 137 K HA -0.237 4.083 4.320 -0.001 0.000 0.207 137 K C 2.074 178.663 176.600 -0.017 0.000 1.049 137 K CA 1.488 57.771 56.287 -0.006 0.000 0.931 137 K CB -0.082 32.411 32.500 -0.012 0.000 0.714 137 K HN 0.110 nan 8.250 nan 0.000 0.440 138 E N 1.115 121.303 120.200 -0.019 0.000 2.072 138 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 138 E C 1.722 178.205 176.600 -0.196 0.000 0.985 138 E CA 1.406 57.734 56.400 -0.119 0.000 0.801 138 E CB -0.180 29.453 29.700 -0.112 0.000 0.750 138 E HN 0.258 nan 8.360 nan 0.000 0.452 139 A N 0.879 123.678 122.820 -0.035 0.000 1.908 139 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 139 A C 2.450 180.045 177.584 0.017 0.000 1.181 139 A CA 2.343 54.399 52.037 0.031 0.000 0.627 139 A CB -1.069 18.049 19.000 0.198 0.000 0.818 139 A HN 0.384 nan 8.150 nan 0.000 0.445 140 A N -0.638 122.191 122.820 0.015 0.000 1.877 140 A HA -0.179 4.140 4.320 -0.001 0.000 0.216 140 A C 2.152 179.736 177.584 -0.000 0.000 1.186 140 A CA 2.129 54.169 52.037 0.005 0.000 0.620 140 A CB -0.642 18.355 19.000 -0.006 0.000 0.822 140 A HN 0.632 nan 8.150 nan 0.000 0.443 141 Q N 0.393 120.178 119.800 -0.024 0.000 2.096 141 Q HA -0.208 4.131 4.340 -0.001 0.000 0.208 141 Q C 1.706 177.710 176.000 0.008 0.000 0.993 141 Q CA 2.511 58.301 55.803 -0.020 0.000 0.862 141 Q CB -0.587 28.113 28.738 -0.063 0.000 0.915 141 Q HN 0.671 nan 8.270 nan 0.000 0.416 142 I N 0.227 120.777 120.570 -0.033 0.000 2.226 142 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 142 I C 2.366 178.575 176.117 0.153 0.000 1.100 142 I CA 0.955 62.262 61.300 0.013 0.000 1.374 142 I CB -0.590 37.361 38.000 -0.082 0.000 1.057 142 I HN 0.413 nan 8.210 nan 0.000 0.413 143 A N 0.550 123.466 122.820 0.160 0.000 1.877 143 A HA -0.239 4.081 4.320 -0.001 0.000 0.216 143 A C 1.991 179.765 177.584 0.316 0.000 1.186 143 A CA 1.994 54.202 52.037 0.286 0.000 0.620 143 A CB -0.634 18.415 19.000 0.082 0.000 0.822 143 A HN 0.334 nan 8.150 nan 0.000 0.443 144 D N 0.170 120.674 120.400 0.173 0.000 2.133 144 D HA -0.140 4.500 4.640 -0.001 0.000 0.195 144 D C 2.194 178.655 176.300 0.267 0.000 0.997 144 D CA 1.706 55.822 54.000 0.193 0.000 0.840 144 D CB -0.436 40.425 40.800 0.102 0.000 0.947 144 D HN 0.438 nan 8.370 nan 0.000 0.452 145 A N 0.839 123.798 122.820 0.233 0.000 1.969 145 A HA -0.001 4.318 4.320 -0.001 0.000 0.218 145 A C 2.301 180.038 177.584 0.254 0.000 1.169 145 A CA 2.001 54.195 52.037 0.262 0.000 0.635 145 A CB -0.497 18.676 19.000 0.288 0.000 0.810 145 A HN 0.244 nan 8.150 nan 0.000 0.445 146 A N -1.054 121.955 122.820 0.315 0.000 1.898 146 A HA 0.009 4.328 4.320 -0.001 0.000 0.216 146 A C 1.985 179.598 177.584 0.048 0.000 1.181 146 A CA 1.480 53.607 52.037 0.150 0.000 0.620 146 A CB -0.719 18.432 19.000 0.251 0.000 0.819 146 A HN 0.594 nan 8.150 nan 0.000 0.442 147 F N 1.130 121.190 119.950 0.182 0.000 2.065 147 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 147 F C 2.247 178.057 175.800 0.017 0.000 1.112 147 F CA 2.409 60.510 58.000 0.170 0.000 1.212 147 F CB -0.427 38.721 39.000 0.246 0.000 0.975 147 F HN 0.353 nan 8.300 nan 0.000 0.476 148 E N -0.526 119.662 120.200 -0.020 0.000 2.085 148 E HA -0.313 4.036 4.350 -0.001 0.000 0.194 148 E C 2.190 178.646 176.600 -0.241 0.000 0.994 148 E CA 2.018 58.337 56.400 -0.135 0.000 0.801 148 E CB -0.716 28.995 29.700 0.018 0.000 0.743 148 E HN 0.642 nan 8.360 nan 0.000 0.453 149 H N -0.803 118.004 119.070 -0.438 0.000 2.353 149 H HA -0.061 4.494 4.556 -0.001 0.000 0.300 149 H C 1.800 176.883 175.328 -0.409 0.000 1.090 149 H CA 1.777 57.467 56.048 -0.596 0.000 1.327 149 H CB -0.331 28.552 29.762 -1.464 0.000 1.383 149 H HN 0.285 nan 8.280 nan 0.000 0.508 150 I N 0.212 120.496 120.570 -0.476 0.000 2.830 150 I HA -0.124 4.046 4.170 -0.001 0.000 0.263 150 I C 1.614 177.549 176.117 -0.303 0.000 1.230 150 I CA 0.738 61.800 61.300 -0.396 0.000 1.480 150 I CB -0.275 37.556 38.000 -0.282 0.000 1.095 150 I HN 0.341 nan 8.210 nan 0.000 0.455 151 L N -0.695 120.297 121.223 -0.385 0.000 2.456 151 L HA -0.106 4.234 4.340 -0.001 0.000 0.224 151 L C 2.139 178.887 176.870 -0.204 0.000 1.148 151 L CA 0.688 55.347 54.840 -0.301 0.000 0.825 151 L CB -0.615 41.230 42.059 -0.357 0.000 0.937 151 L HN 0.151 nan 8.230 nan 0.000 0.450 152 S N -0.688 114.878 115.700 -0.224 0.000 2.446 152 S HA -0.040 4.429 4.470 -0.001 0.000 0.225 152 S C 1.579 176.115 174.600 -0.107 0.000 1.016 152 S CA 0.516 58.621 58.200 -0.157 0.000 0.943 152 S CB -0.096 63.002 63.200 -0.169 0.000 0.786 152 S HN 0.374 nan 8.310 nan 0.000 0.508 153 F N 1.711 121.483 119.950 -0.297 0.000 2.582 153 F HA 0.446 4.973 4.527 -0.000 0.000 0.290 153 F C 0.389 176.096 175.800 -0.155 0.000 1.115 153 F CA -0.321 57.537 58.000 -0.236 0.000 1.445 153 F CB 0.208 39.022 39.000 -0.311 0.000 1.126 153 F HN -0.044 nan 8.300 nan 0.000 0.574 154 I N 3.770 124.315 120.570 -0.041 0.000 2.441 154 I HA 0.249 4.418 4.170 -0.001 0.000 0.287 154 I C -0.346 175.701 176.117 -0.116 0.000 1.049 154 I CA -0.100 61.162 61.300 -0.063 0.000 1.381 154 I CB 0.534 38.526 38.000 -0.013 0.000 1.409 154 I HN 0.136 nan 8.210 nan 0.000 0.523 155 R N 4.600 125.026 120.500 -0.124 0.000 2.709 155 R HA 0.447 4.787 4.340 -0.001 0.000 0.270 155 R C -3.280 172.971 176.300 -0.082 0.000 1.038 155 R CA -1.882 54.155 56.100 -0.104 0.000 0.872 155 R CB 0.374 30.596 30.300 -0.131 0.000 1.259 155 R HN 0.108 nan 8.270 nan 0.000 0.473 156 P HA 0.043 nan 4.420 nan 0.000 0.264 156 P C 0.706 177.972 177.300 -0.057 0.000 1.183 156 P CA 1.947 65.021 63.100 -0.043 0.000 0.763 156 P CB 0.487 32.166 31.700 -0.034 0.000 0.807 157 G N 1.084 109.857 108.800 -0.045 0.000 2.313 157 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.215 157 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.215 157 G C 0.121 174.990 174.900 -0.053 0.000 1.023 157 G CA 0.021 45.093 45.100 -0.048 0.000 0.626 157 G HN 0.759 nan 8.290 nan 0.000 0.503 158 V N 1.425 121.295 119.914 -0.074 0.000 2.686 158 V HA 0.816 4.935 4.120 -0.001 0.000 0.295 158 V C 0.624 176.711 176.094 -0.012 0.000 1.057 158 V CA 0.387 62.645 62.300 -0.071 0.000 1.012 158 V CB 1.533 33.261 31.823 -0.158 0.000 1.006 158 V HN 1.649 nan 8.190 nan 0.000 0.477 159 S N 2.566 118.276 115.700 0.017 0.000 2.632 159 S HA 0.375 4.844 4.470 -0.001 0.000 0.271 159 S C 0.721 175.359 174.600 0.062 0.000 1.260 159 S CA 0.042 58.265 58.200 0.037 0.000 1.010 159 S CB 1.175 64.397 63.200 0.037 0.000 0.965 159 S HN 0.858 nan 8.310 nan 0.000 0.534 160 E N 0.902 121.139 120.200 0.061 0.000 2.097 160 E HA -0.162 4.188 4.350 -0.001 0.000 0.196 160 E C 1.670 178.313 176.600 0.073 0.000 1.000 160 E CA 1.634 58.078 56.400 0.072 0.000 0.804 160 E CB -0.347 29.396 29.700 0.071 0.000 0.740 160 E HN 0.680 nan 8.360 nan 0.000 0.454 161 I N 0.817 121.425 120.570 0.064 0.000 2.252 161 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 161 I C 2.293 178.450 176.117 0.067 0.000 1.102 161 I CA 1.138 62.472 61.300 0.058 0.000 1.385 161 I CB -0.340 37.689 38.000 0.049 0.000 1.064 161 I HN 0.117 nan 8.210 nan 0.000 0.414 162 E N 0.480 120.735 120.200 0.091 0.000 2.086 162 E HA -0.241 4.109 4.350 -0.001 0.000 0.200 162 E C 2.227 178.940 176.600 0.188 0.000 1.012 162 E CA 1.905 58.396 56.400 0.151 0.000 0.812 162 E CB -0.067 29.740 29.700 0.179 0.000 0.743 162 E HN 0.250 nan 8.360 nan 0.000 0.453 163 V N 0.052 120.075 119.914 0.182 0.000 2.358 163 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 163 V C 2.324 178.401 176.094 -0.029 0.000 1.047 163 V CA 1.821 64.196 62.300 0.126 0.000 1.035 163 V CB -0.484 31.414 31.823 0.125 0.000 0.658 163 V HN 0.304 nan 8.190 nan 0.000 0.452 164 S N 0.529 116.229 115.700 0.001 0.000 2.370 164 S HA -0.230 4.239 4.470 -0.001 0.000 0.226 164 S C 1.911 176.489 174.600 -0.036 0.000 1.033 164 S CA 1.946 60.129 58.200 -0.028 0.000 1.011 164 S CB -0.448 62.760 63.200 0.014 0.000 0.852 164 S HN 0.656 nan 8.310 nan 0.000 0.457 165 N N 1.073 119.767 118.700 -0.011 0.000 2.188 165 N HA -0.074 4.665 4.740 -0.001 0.000 0.184 165 N C 1.751 177.259 175.510 -0.004 0.000 1.018 165 N CA 1.344 54.395 53.050 0.002 0.000 0.858 165 N CB -0.587 37.906 38.487 0.010 0.000 0.989 165 N HN 0.578 nan 8.380 nan 0.000 0.426 166 E N 1.103 121.237 120.200 -0.110 0.000 2.072 166 E HA 0.016 4.365 4.350 -0.001 0.000 0.191 166 E C 2.051 178.650 176.600 -0.001 0.000 0.985 166 E CA 0.592 56.891 56.400 -0.169 0.000 0.801 166 E CB -0.268 28.949 29.700 -0.806 0.000 0.750 166 E HN 0.249 nan 8.360 nan 0.000 0.452 167 L N 0.373 121.514 121.223 -0.135 0.000 2.012 167 L HA -0.216 4.124 4.340 -0.001 0.000 0.210 167 L C 2.601 179.441 176.870 -0.050 0.000 1.073 167 L CA 1.847 56.574 54.840 -0.189 0.000 0.748 167 L CB -0.476 41.316 42.059 -0.445 0.000 0.891 167 L HN 0.234 nan 8.230 nan 0.000 0.431 168 E N 0.324 120.516 120.200 -0.014 0.000 2.031 168 E HA -0.289 4.061 4.350 -0.001 0.000 0.193 168 E C 2.023 178.670 176.600 0.078 0.000 0.994 168 E CA 1.688 58.107 56.400 0.032 0.000 0.800 168 E CB -0.384 29.339 29.700 0.038 0.000 0.752 168 E HN 0.370 nan 8.360 nan 0.000 0.447 169 F N -0.152 119.779 119.950 -0.032 0.000 2.095 169 F HA -0.185 4.341 4.527 -0.000 0.000 0.298 169 F C 1.980 177.758 175.800 -0.037 0.000 1.104 169 F CA 1.717 59.698 58.000 -0.032 0.000 1.232 169 F CB -0.555 38.424 39.000 -0.036 0.000 0.987 169 F HN 0.165 nan 8.300 nan 0.000 0.475 170 F N 0.653 120.403 119.950 -0.333 0.000 2.186 170 F HA -0.139 4.388 4.527 -0.001 0.000 0.299 170 F C 2.272 177.862 175.800 -0.351 0.000 1.090 170 F CA 1.685 59.366 58.000 -0.532 0.000 1.307 170 F CB -0.323 38.483 39.000 -0.323 0.000 1.019 170 F HN -0.021 nan 8.300 nan 0.000 0.489 171 M N -0.402 119.186 119.600 -0.020 0.000 2.117 171 M HA -0.236 4.244 4.480 -0.001 0.000 0.262 171 M C 2.320 178.535 176.300 -0.140 0.000 1.065 171 M CA 1.774 57.060 55.300 -0.023 0.000 1.114 171 M CB -0.424 32.222 32.600 0.077 0.000 1.361 171 M HN 0.054 nan 8.290 nan 0.000 0.408 172 R N 0.016 120.418 120.500 -0.164 0.000 2.066 172 R HA -0.166 4.174 4.340 -0.001 0.000 0.232 172 R C 2.189 178.328 176.300 -0.268 0.000 1.131 172 R CA 1.467 57.477 56.100 -0.151 0.000 0.955 172 R CB -0.299 29.939 30.300 -0.104 0.000 0.851 172 R HN 0.141 nan 8.270 nan 0.000 0.432 173 K N 0.640 120.743 120.400 -0.494 0.000 2.113 173 K HA -0.183 4.136 4.320 -0.001 0.000 0.208 173 K C 1.810 178.131 176.600 -0.466 0.000 1.047 173 K CA 1.477 57.419 56.287 -0.574 0.000 0.928 173 K CB 0.127 32.056 32.500 -0.952 0.000 0.716 173 K HN 0.057 nan 8.250 nan 0.000 0.446 174 Q N -1.256 118.255 119.800 -0.481 0.000 2.472 174 Q HA 0.085 4.424 4.340 -0.001 0.000 0.208 174 Q C 0.968 176.854 176.000 -0.190 0.000 0.958 174 Q CA 1.113 56.712 55.803 -0.340 0.000 0.932 174 Q CB 1.005 29.561 28.738 -0.302 0.000 1.007 174 Q HN 0.630 nan 8.270 nan 0.000 0.508 175 G N -0.265 108.460 108.800 -0.125 0.000 2.205 175 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.180 175 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.180 175 G C 0.268 175.251 174.900 0.139 0.000 1.004 175 G CA -0.153 44.955 45.100 0.014 0.000 0.670 175 G HN 0.505 nan 8.290 nan 0.000 0.496 176 A N 0.596 123.464 122.820 0.080 0.000 2.462 176 A HA 0.626 4.945 4.320 -0.001 0.000 0.243 176 A C 1.616 179.261 177.584 0.100 0.000 1.076 176 A CA 1.451 53.581 52.037 0.155 0.000 0.773 176 A CB 0.279 19.347 19.000 0.113 0.000 1.010 176 A HN 0.651 nan 8.150 nan 0.000 0.493 177 T N 1.137 115.751 114.554 0.100 0.000 2.788 177 T HA 0.033 4.383 4.350 -0.001 0.000 0.268 177 T C 0.876 175.658 174.700 0.136 0.000 1.044 177 T CA 1.751 63.902 62.100 0.086 0.000 1.139 177 T CB -0.424 68.481 68.868 0.063 0.000 0.867 177 T HN 1.445 nan 8.240 nan 0.000 0.454 178 S N -0.363 115.449 115.700 0.187 0.000 2.660 178 S HA 0.400 4.869 4.470 -0.001 0.000 0.264 178 S C -0.758 173.941 174.600 0.165 0.000 1.131 178 S CA -0.807 57.486 58.200 0.155 0.000 0.846 178 S CB 0.833 64.129 63.200 0.161 0.000 1.151 178 S HN 0.362 nan 8.310 nan 0.000 0.486 179 S N 0.900 116.655 115.700 0.092 0.000 2.579 179 S HA 0.396 4.866 4.470 -0.001 0.000 0.275 179 S C 1.158 175.793 174.600 0.059 0.000 1.345 179 S CA 0.015 58.239 58.200 0.039 0.000 1.031 179 S CB 0.687 63.841 63.200 -0.076 0.000 0.892 179 S HN 1.706 nan 8.310 nan 0.000 0.529 180 S N 0.275 116.011 115.700 0.060 0.000 2.593 180 S HA 0.308 4.778 4.470 -0.001 0.000 0.217 180 S C 0.114 174.860 174.600 0.244 0.000 0.966 180 S CA -0.489 57.804 58.200 0.155 0.000 0.914 180 S CB -1.044 62.349 63.200 0.323 0.000 0.776 180 S HN 0.968 nan 8.310 nan 0.000 0.523 181 F N -1.798 118.188 119.950 0.060 0.000 2.858 181 F HA 0.561 5.087 4.527 -0.001 0.000 0.319 181 F C -1.377 174.465 175.800 0.071 0.000 1.166 181 F CA -1.681 56.345 58.000 0.044 0.000 0.899 181 F CB -0.030 38.998 39.000 0.046 0.000 1.332 181 F HN -0.200 nan 8.300 nan 0.000 0.461 182 D N 2.217 122.768 120.400 0.252 0.000 2.368 182 D HA 0.181 4.820 4.640 -0.001 0.000 0.268 182 D C 0.262 176.653 176.300 0.152 0.000 1.298 182 D CA 0.385 54.474 54.000 0.148 0.000 0.938 182 D CB 0.161 41.060 40.800 0.166 0.000 1.101 182 D HN 0.566 nan 8.370 nan 0.000 0.509 183 I N 3.983 124.550 120.570 -0.004 0.000 2.752 183 I HA -0.037 4.132 4.170 -0.001 0.000 0.287 183 I C 0.814 177.016 176.117 0.142 0.000 1.188 183 I CA 0.068 61.374 61.300 0.009 0.000 1.427 183 I CB 0.562 38.551 38.000 -0.018 0.000 1.365 183 I HN 0.252 nan 8.210 nan 0.000 0.585 184 I N 6.571 127.274 120.570 0.221 0.000 2.330 184 I HA 0.232 4.401 4.170 -0.001 0.000 0.289 184 I C -0.573 175.656 176.117 0.187 0.000 1.001 184 I CA -0.393 61.031 61.300 0.206 0.000 1.193 184 I CB 1.404 39.544 38.000 0.234 0.000 1.345 184 I HN 0.182 nan 8.210 nan 0.000 0.461 185 V N 6.466 126.466 119.914 0.143 0.000 2.325 185 V HA 0.605 4.725 4.120 -0.001 0.000 0.280 185 V C 0.045 176.212 176.094 0.122 0.000 1.016 185 V CA -0.494 61.886 62.300 0.133 0.000 0.818 185 V CB 1.321 33.206 31.823 0.104 0.000 1.019 185 V HN 0.781 nan 8.190 nan 0.000 0.434 186 A N 3.998 126.898 122.820 0.133 0.000 2.323 186 A HA 0.829 5.148 4.320 -0.001 0.000 0.305 186 A C 0.085 177.751 177.584 0.136 0.000 1.275 186 A CA -0.375 51.739 52.037 0.127 0.000 0.804 186 A CB 1.060 20.138 19.000 0.130 0.000 1.152 186 A HN 0.904 nan 8.150 nan 0.000 0.487 187 S N 1.976 117.749 115.700 0.120 0.000 2.536 187 S HA 0.876 5.346 4.470 -0.001 0.000 0.298 187 S C 0.662 175.331 174.600 0.114 0.000 1.083 187 S CA 0.152 58.426 58.200 0.123 0.000 0.995 187 S CB 1.348 64.608 63.200 0.099 0.000 1.058 187 S HN 2.575 nan 8.310 nan 0.000 0.488 188 G N 1.784 110.659 108.800 0.125 0.000 2.556 188 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.283 188 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.283 188 G C 0.417 175.375 174.900 0.097 0.000 1.177 188 G CA 0.349 45.506 45.100 0.094 0.000 0.978 188 G HN 1.069 nan 8.290 nan 0.000 0.554 189 L N 1.070 122.337 121.223 0.073 0.000 2.191 189 L HA 0.090 4.429 4.340 -0.001 0.000 0.212 189 L C 3.049 179.976 176.870 0.095 0.000 1.103 189 L CA 2.107 56.991 54.840 0.073 0.000 0.769 189 L CB -0.361 41.731 42.059 0.056 0.000 0.908 189 L HN 0.510 nan 8.230 nan 0.000 0.438 190 R N -0.530 120.028 120.500 0.096 0.000 2.193 190 R HA -0.104 4.235 4.340 -0.001 0.000 0.229 190 R C 2.359 178.738 176.300 0.131 0.000 1.110 190 R CA 1.232 57.393 56.100 0.102 0.000 0.988 190 R CB -0.472 29.883 30.300 0.092 0.000 0.871 190 R HN 0.529 nan 8.270 nan 0.000 0.458 191 S N 0.287 116.084 115.700 0.162 0.000 2.537 191 S HA -0.043 4.426 4.470 -0.001 0.000 0.240 191 S C 1.801 176.571 174.600 0.283 0.000 0.981 191 S CA 0.863 59.195 58.200 0.219 0.000 0.948 191 S CB 0.118 63.472 63.200 0.256 0.000 0.759 191 S HN 0.318 nan 8.310 nan 0.000 0.531 192 A N 0.692 123.649 122.820 0.228 0.000 2.238 192 A HA 0.483 4.803 4.320 -0.001 0.000 0.208 192 A C 0.575 178.263 177.584 0.175 0.000 1.177 192 A CA -0.094 52.105 52.037 0.270 0.000 0.804 192 A CB -0.387 18.725 19.000 0.188 0.000 0.823 192 A HN 0.591 nan 8.150 nan 0.000 0.482 193 L N -0.320 120.952 121.223 0.082 0.000 2.295 193 L HA 0.322 4.662 4.340 -0.001 0.000 0.281 193 L C -1.971 174.764 176.870 -0.223 0.000 1.018 193 L CA -1.894 52.917 54.840 -0.048 0.000 0.841 193 L CB 1.713 43.790 42.059 0.031 0.000 1.218 193 L HN -0.022 nan 8.230 nan 0.000 0.424 194 P HA -0.128 nan 4.420 nan 0.000 0.221 194 P C 0.387 177.318 177.300 -0.616 0.000 1.145 194 P CA 1.356 63.973 63.100 -0.804 0.000 0.795 194 P CB 0.075 31.121 31.700 -1.089 0.000 0.775 195 H N -1.871 117.141 119.070 -0.098 0.000 2.503 195 H HA 0.397 4.953 4.556 -0.001 0.000 0.296 195 H C 1.017 176.357 175.328 0.020 0.000 1.097 195 H CA -0.439 55.593 56.048 -0.028 0.000 1.055 195 H CB -0.276 29.469 29.762 -0.030 0.000 1.580 195 H HN -0.025 nan 8.280 nan 0.000 0.546 196 G N 1.465 110.314 108.800 0.081 0.000 2.821 196 G HA2 0.211 4.170 3.960 -0.001 0.000 0.289 196 G HA3 0.211 4.170 3.960 -0.001 0.000 0.289 196 G C 0.065 175.034 174.900 0.115 0.000 0.771 196 G CA -0.269 44.888 45.100 0.095 0.000 1.908 196 G HN 0.177 nan 8.290 nan 0.000 0.539 197 V N 2.094 122.081 119.914 0.122 0.000 2.673 197 V HA 0.243 4.363 4.120 -0.001 0.000 0.303 197 V C 1.355 177.509 176.094 0.101 0.000 1.046 197 V CA -0.090 62.284 62.300 0.123 0.000 1.126 197 V CB 0.542 32.433 31.823 0.113 0.000 0.934 197 V HN 0.900 nan 8.190 nan 0.000 0.487 198 A N 5.225 128.104 122.820 0.099 0.000 2.591 198 A HA 0.321 4.641 4.320 -0.001 0.000 0.244 198 A C 0.795 178.421 177.584 0.070 0.000 1.031 198 A CA 0.919 53.006 52.037 0.084 0.000 0.767 198 A CB -0.207 18.837 19.000 0.074 0.000 0.942 198 A HN 1.251 nan 8.150 nan 0.000 0.514 199 S N 1.456 117.196 115.700 0.066 0.000 2.823 199 S HA 0.558 5.028 4.470 -0.001 0.000 0.316 199 S C 0.513 175.143 174.600 0.050 0.000 1.116 199 S CA -0.077 58.157 58.200 0.056 0.000 0.911 199 S CB 0.763 63.996 63.200 0.056 0.000 1.276 199 S HN 0.571 nan 8.310 nan 0.000 0.565 200 E N 0.528 120.753 120.200 0.043 0.000 2.285 200 E HA 0.097 4.447 4.350 -0.001 0.000 0.194 200 E C 0.434 177.055 176.600 0.035 0.000 0.997 200 E CA 0.324 56.746 56.400 0.037 0.000 0.845 200 E CB -0.233 29.485 29.700 0.031 0.000 0.782 200 E HN 0.626 nan 8.360 nan 0.000 0.491 201 K N 1.434 121.857 120.400 0.039 0.000 2.569 201 K HA -0.042 4.278 4.320 -0.001 0.000 0.280 201 K C -0.566 176.055 176.600 0.034 0.000 0.984 201 K CA -0.113 56.196 56.287 0.037 0.000 1.064 201 K CB 0.459 32.986 32.500 0.044 0.000 0.866 201 K HN -0.166 nan 8.250 nan 0.000 0.492 202 V N 6.175 126.105 119.914 0.026 0.000 2.546 202 V HA 0.204 4.323 4.120 -0.001 0.000 0.284 202 V C 0.611 176.718 176.094 0.021 0.000 1.050 202 V CA -0.617 61.694 62.300 0.018 0.000 0.981 202 V CB 0.914 32.742 31.823 0.008 0.000 0.990 202 V HN 0.647 nan 8.190 nan 0.000 0.474 203 I N 4.482 125.063 120.570 0.018 0.000 2.496 203 I HA 0.271 4.441 4.170 -0.001 0.000 0.285 203 I C 0.464 176.586 176.117 0.009 0.000 1.080 203 I CA 0.326 61.640 61.300 0.022 0.000 1.404 203 I CB 0.493 38.506 38.000 0.022 0.000 1.403 203 I HN 0.735 nan 8.210 nan 0.000 0.539 204 E N 3.613 123.823 120.200 0.017 0.000 2.336 204 E HA 0.377 4.726 4.350 -0.001 0.000 0.267 204 E C -0.797 175.810 176.600 0.012 0.000 0.906 204 E CA -0.950 55.455 56.400 0.009 0.000 0.781 204 E CB 1.530 31.236 29.700 0.010 0.000 1.261 204 E HN 0.432 nan 8.360 nan 0.000 0.436 205 T N 0.714 115.270 114.554 0.003 0.000 2.939 205 T HA 0.223 4.572 4.350 -0.001 0.000 0.319 205 T C 1.183 175.888 174.700 0.009 0.000 1.082 205 T CA 1.277 63.379 62.100 0.004 0.000 1.133 205 T CB 0.277 69.141 68.868 -0.006 0.000 1.019 205 T HN 0.881 nan 8.240 nan 0.000 0.548 206 G N 2.258 111.066 108.800 0.014 0.000 2.179 206 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.260 206 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.260 206 G C -0.117 174.803 174.900 0.034 0.000 0.977 206 G CA -0.052 45.052 45.100 0.007 0.000 0.641 206 G HN 0.723 nan 8.290 nan 0.000 0.533 207 D N 0.086 120.529 120.400 0.073 0.000 2.350 207 D HA 0.486 5.126 4.640 -0.001 0.000 0.249 207 D C 0.267 176.730 176.300 0.272 0.000 1.119 207 D CA -0.141 53.933 54.000 0.124 0.000 0.886 207 D CB 0.380 41.240 40.800 0.099 0.000 1.195 207 D HN -0.048 nan 8.370 nan 0.000 0.437 208 F N 1.450 121.416 119.950 0.027 0.000 2.396 208 F HA 0.247 4.773 4.527 -0.001 0.000 0.343 208 F C 0.310 176.150 175.800 0.067 0.000 1.104 208 F CA -0.955 57.071 58.000 0.044 0.000 1.161 208 F CB 1.016 40.047 39.000 0.053 0.000 1.146 208 F HN -0.079 nan 8.300 nan 0.000 0.522 209 V N 3.531 123.521 119.914 0.126 0.000 2.443 209 V HA 0.300 4.419 4.120 -0.001 0.000 0.293 209 V C -0.252 175.899 176.094 0.095 0.000 1.021 209 V CA -0.789 61.579 62.300 0.112 0.000 0.848 209 V CB 1.723 33.604 31.823 0.097 0.000 0.998 209 V HN 0.716 nan 8.190 nan 0.000 0.424 210 T N 7.024 121.656 114.554 0.131 0.000 2.733 210 T HA 0.606 4.956 4.350 -0.001 0.000 0.294 210 T C -0.240 174.570 174.700 0.182 0.000 0.956 210 T CA -0.111 62.074 62.100 0.142 0.000 0.987 210 T CB 0.328 69.290 68.868 0.158 0.000 0.920 210 T HN 0.381 nan 8.240 nan 0.000 0.470 211 L N 3.960 125.320 121.223 0.228 0.000 2.298 211 L HA 0.544 4.883 4.340 -0.001 0.000 0.284 211 L C -0.112 176.975 176.870 0.360 0.000 1.013 211 L CA -0.768 54.277 54.840 0.342 0.000 0.824 211 L CB 1.067 43.400 42.059 0.457 0.000 1.221 211 L HN 0.483 nan 8.230 nan 0.000 0.418 212 D N 4.740 125.368 120.400 0.380 0.000 2.505 212 D HA 0.551 5.190 4.640 -0.001 0.000 0.250 212 D C -1.130 175.438 176.300 0.447 0.000 1.164 212 D CA -0.134 54.058 54.000 0.321 0.000 0.870 212 D CB 1.194 42.168 40.800 0.289 0.000 1.160 212 D HN 0.231 nan 8.370 nan 0.000 0.549 213 F N 0.952 121.017 119.950 0.193 0.000 2.741 213 F HA 0.887 5.414 4.527 -0.001 0.000 0.313 213 F C -0.380 175.421 175.800 0.001 0.000 1.153 213 F CA -0.848 57.056 58.000 -0.159 0.000 0.931 213 F CB 1.167 40.097 39.000 -0.116 0.000 1.335 213 F HN 0.340 nan 8.300 nan 0.000 0.460 214 G N -0.493 108.289 108.800 -0.030 0.000 2.548 214 G HA2 0.751 4.711 3.960 -0.001 0.000 0.301 214 G HA3 0.751 4.711 3.960 -0.001 0.000 0.301 214 G C -2.343 172.662 174.900 0.174 0.000 1.349 214 G CA -0.474 44.697 45.100 0.118 0.000 0.792 214 G HN 1.263 nan 8.290 nan 0.000 0.481 215 A N -0.804 122.142 122.820 0.210 0.000 2.317 215 A HA 0.670 4.990 4.320 -0.001 0.000 0.327 215 A C -1.544 176.234 177.584 0.325 0.000 1.178 215 A CA -0.563 51.612 52.037 0.231 0.000 0.817 215 A CB 1.293 20.402 19.000 0.181 0.000 1.189 215 A HN 1.241 nan 8.150 nan 0.000 0.489 216 Y N 2.601 123.002 120.300 0.168 0.000 2.385 216 Y HA 0.525 5.075 4.550 -0.001 0.000 0.341 216 Y C -1.462 174.572 175.900 0.222 0.000 0.965 216 Y CA -1.077 57.129 58.100 0.177 0.000 1.180 216 Y CB 0.598 39.133 38.460 0.126 0.000 1.139 216 Y HN 0.578 nan 8.280 nan 0.000 0.502 217 Y N 5.802 126.044 120.300 -0.097 0.000 2.354 217 Y HA 0.338 4.888 4.550 -0.001 0.000 0.330 217 Y C -0.007 175.819 175.900 -0.123 0.000 1.011 217 Y CA -1.668 56.368 58.100 -0.107 0.000 1.099 217 Y CB 1.010 39.472 38.460 0.005 0.000 1.179 217 Y HN 0.695 nan 8.280 nan 0.000 0.442 218 K N 4.808 124.784 120.400 -0.707 0.000 3.035 218 K HA -0.241 4.078 4.320 -0.001 0.000 0.262 218 K C 0.874 177.337 176.600 -0.229 0.000 1.024 218 K CA 1.146 57.112 56.287 -0.536 0.000 0.748 218 K CB -1.550 30.549 32.500 -0.668 0.000 1.247 218 K HN 1.442 nan 8.250 nan 0.000 0.482 219 G N -1.595 106.934 108.800 -0.453 0.000 2.179 219 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.260 219 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.260 219 G C -0.227 174.555 174.900 -0.197 0.000 0.977 219 G CA 0.743 45.624 45.100 -0.365 0.000 0.641 219 G HN 0.337 nan 8.290 nan 0.000 0.533 220 Y N -0.770 119.524 120.300 -0.010 0.000 2.587 220 Y HA 0.693 5.242 4.550 -0.001 0.000 0.337 220 Y C 0.662 176.733 175.900 0.285 0.000 1.065 220 Y CA -1.141 57.066 58.100 0.178 0.000 1.126 220 Y CB 1.745 40.282 38.460 0.128 0.000 1.279 220 Y HN 0.223 nan 8.280 nan 0.000 0.489 221 C N 1.674 121.230 119.300 0.426 0.000 2.379 221 C HA 0.715 5.175 4.460 -0.001 0.000 0.323 221 C C 0.050 175.205 174.990 0.275 0.000 1.262 221 C CA -0.994 58.242 59.018 0.364 0.000 1.581 221 C CB 0.246 28.161 27.740 0.292 0.000 2.221 221 C HN 0.869 nan 8.230 nan 0.000 0.497 222 S N 0.936 116.782 115.700 0.243 0.000 2.745 222 S HA 0.823 5.292 4.470 -0.001 0.000 0.292 222 S C -1.274 173.441 174.600 0.191 0.000 1.133 222 S CA -0.375 57.923 58.200 0.163 0.000 0.998 222 S CB 1.629 64.895 63.200 0.109 0.000 1.087 222 S HN 0.772 nan 8.310 nan 0.000 0.551 223 D N -0.248 120.214 120.400 0.104 0.000 2.369 223 D HA 0.355 4.995 4.640 -0.001 0.000 0.212 223 D C -1.610 174.665 176.300 -0.043 0.000 1.326 223 D CA -0.206 53.877 54.000 0.138 0.000 0.933 223 D CB 0.722 41.598 40.800 0.128 0.000 1.516 223 D HN 0.696 nan 8.370 nan 0.000 0.557 224 I N 1.910 122.365 120.570 -0.192 0.000 2.693 224 I HA 0.667 4.836 4.170 -0.001 0.000 0.303 224 I C -0.817 175.128 176.117 -0.287 0.000 1.025 224 I CA -0.183 60.938 61.300 -0.300 0.000 1.086 224 I CB 1.987 39.713 38.000 -0.456 0.000 1.268 224 I HN 0.253 nan 8.210 nan 0.000 0.440 225 T N 5.656 120.087 114.554 -0.205 0.000 2.893 225 T HA 0.651 5.000 4.350 -0.001 0.000 0.293 225 T C -0.907 173.697 174.700 -0.161 0.000 1.027 225 T CA -0.847 61.179 62.100 -0.123 0.000 0.988 225 T CB 1.592 70.446 68.868 -0.023 0.000 1.043 225 T HN 0.403 nan 8.240 nan 0.000 0.461 226 R N 1.175 121.620 120.500 -0.091 0.000 2.651 226 R HA 0.627 4.967 4.340 -0.001 0.000 0.278 226 R C -1.207 175.137 176.300 0.073 0.000 1.010 226 R CA -0.735 55.315 56.100 -0.084 0.000 0.896 226 R CB 2.095 32.208 30.300 -0.312 0.000 1.211 226 R HN 0.639 nan 8.270 nan 0.000 0.456 227 T N 3.377 117.976 114.554 0.075 0.000 2.786 227 T HA 0.529 4.879 4.350 -0.001 0.000 0.283 227 T C 0.188 174.866 174.700 -0.036 0.000 0.992 227 T CA -0.587 61.526 62.100 0.020 0.000 0.954 227 T CB 0.679 69.509 68.868 -0.062 0.000 0.934 227 T HN 0.489 nan 8.240 nan 0.000 0.440 228 I N 0.777 121.293 120.570 -0.090 0.000 2.910 228 I HA 0.972 5.141 4.170 -0.001 0.000 0.310 228 I C -0.320 175.671 176.117 -0.211 0.000 1.043 228 I CA -1.663 59.564 61.300 -0.122 0.000 1.053 228 I CB 1.180 39.192 38.000 0.019 0.000 1.242 228 I HN 0.589 nan 8.210 nan 0.000 0.452 229 A N 3.345 126.092 122.820 -0.122 0.000 2.317 229 A HA 0.767 5.086 4.320 -0.001 0.000 0.327 229 A C -0.745 176.874 177.584 0.057 0.000 1.178 229 A CA -0.647 51.442 52.037 0.086 0.000 0.817 229 A CB 1.137 20.236 19.000 0.166 0.000 1.189 229 A HN 0.681 nan 8.150 nan 0.000 0.489 230 V N 3.061 123.027 119.914 0.087 0.000 2.277 230 V HA 0.602 4.721 4.120 -0.001 0.000 0.269 230 V C 0.832 176.945 176.094 0.032 0.000 1.036 230 V CA 0.942 63.265 62.300 0.038 0.000 0.821 230 V CB -0.310 31.532 31.823 0.031 0.000 1.052 230 V HN 1.943 nan 8.190 nan 0.000 0.462 231 G N 4.461 113.270 108.800 0.015 0.000 2.781 231 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.683 231 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.683 231 G C -0.390 174.520 174.900 0.017 0.000 1.390 231 G CA -0.517 44.587 45.100 0.007 0.000 0.850 231 G HN 0.814 nan 8.290 nan 0.000 0.557 232 E N 1.262 121.463 120.200 0.003 0.000 2.417 232 E HA 0.450 4.799 4.350 -0.001 0.000 0.261 232 E C -1.144 175.452 176.600 -0.008 0.000 1.000 232 E CA -0.390 56.010 56.400 -0.000 0.000 0.919 232 E CB 0.626 30.319 29.700 -0.011 0.000 0.955 232 E HN 0.469 nan 8.360 nan 0.000 0.455 233 P HA 0.176 nan 4.420 nan 0.000 0.283 233 P C -0.884 176.334 177.300 -0.137 0.000 1.278 233 P CA -0.756 62.290 63.100 -0.091 0.000 0.834 233 P CB 1.263 32.913 31.700 -0.084 0.000 1.150 234 S N -0.225 115.349 115.700 -0.210 0.000 2.589 234 S HA 0.046 4.515 4.470 -0.001 0.000 0.265 234 S C 0.818 175.333 174.600 -0.141 0.000 1.342 234 S CA 0.101 58.207 58.200 -0.157 0.000 1.005 234 S CB -0.149 62.956 63.200 -0.159 0.000 0.909 234 S HN 0.314 nan 8.310 nan 0.000 0.555 235 D N 0.926 121.273 120.400 -0.090 0.000 2.097 235 D HA -0.072 4.567 4.640 -0.001 0.000 0.195 235 D C 1.813 178.070 176.300 -0.071 0.000 0.989 235 D CA 1.493 55.456 54.000 -0.061 0.000 0.827 235 D CB -0.322 40.456 40.800 -0.036 0.000 0.966 235 D HN 0.688 nan 8.370 nan 0.000 0.456 236 K N 0.332 120.681 120.400 -0.086 0.000 2.103 236 K HA -0.057 4.263 4.320 -0.001 0.000 0.207 236 K C 2.067 178.580 176.600 -0.145 0.000 1.048 236 K CA 0.801 57.035 56.287 -0.088 0.000 0.930 236 K CB -0.358 32.093 32.500 -0.082 0.000 0.716 236 K HN 0.119 nan 8.250 nan 0.000 0.444 237 L N 0.284 121.358 121.223 -0.248 0.000 2.056 237 L HA -0.154 4.185 4.340 -0.001 0.000 0.207 237 L C 2.356 179.140 176.870 -0.143 0.000 1.078 237 L CA 1.342 55.927 54.840 -0.425 0.000 0.749 237 L CB -0.297 41.137 42.059 -1.042 0.000 0.901 237 L HN 0.148 nan 8.230 nan 0.000 0.433 238 K N -0.249 120.107 120.400 -0.073 0.000 2.097 238 K HA -0.230 4.089 4.320 -0.001 0.000 0.206 238 K C 2.016 178.674 176.600 0.097 0.000 1.049 238 K CA 1.349 57.688 56.287 0.088 0.000 0.933 238 K CB -0.061 32.457 32.500 0.030 0.000 0.717 238 K HN 0.331 nan 8.250 nan 0.000 0.442 239 E N 1.268 121.477 120.200 0.015 0.000 2.051 239 E HA -0.195 4.154 4.350 -0.001 0.000 0.192 239 E C 2.055 178.620 176.600 -0.059 0.000 0.991 239 E CA 0.966 57.363 56.400 -0.006 0.000 0.799 239 E CB -0.027 29.660 29.700 -0.020 0.000 0.748 239 E HN 0.218 nan 8.360 nan 0.000 0.449 240 I N 0.371 120.864 120.570 -0.127 0.000 2.151 240 I HA -0.318 3.852 4.170 -0.001 0.000 0.243 240 I C 2.423 178.496 176.117 -0.074 0.000 1.080 240 I CA 1.536 62.697 61.300 -0.232 0.000 1.339 240 I CB -0.401 37.484 38.000 -0.192 0.000 1.039 240 I HN 0.297 nan 8.210 nan 0.000 0.409 241 Y N 1.939 122.242 120.300 0.005 0.000 2.128 241 Y HA -0.336 4.214 4.550 -0.001 0.000 0.284 241 Y C 2.489 178.369 175.900 -0.034 0.000 1.154 241 Y CA 1.984 60.095 58.100 0.018 0.000 1.149 241 Y CB -0.354 38.180 38.460 0.123 0.000 0.976 241 Y HN 0.198 nan 8.280 nan 0.000 0.505 242 N N 0.473 119.281 118.700 0.180 0.000 2.104 242 N HA -0.197 4.543 4.740 -0.001 0.000 0.190 242 N C 1.870 177.386 175.510 0.012 0.000 1.024 242 N CA 1.909 55.021 53.050 0.103 0.000 0.853 242 N CB -0.437 38.119 38.487 0.114 0.000 1.008 242 N HN 0.465 nan 8.380 nan 0.000 0.424 243 I N 0.087 120.653 120.570 -0.007 0.000 2.226 243 I HA -0.216 3.954 4.170 -0.001 0.000 0.245 243 I C 2.078 178.164 176.117 -0.052 0.000 1.100 243 I CA 0.670 61.997 61.300 0.045 0.000 1.374 243 I CB -0.186 37.798 38.000 -0.027 0.000 1.057 243 I HN -0.084 nan 8.210 nan 0.000 0.413 244 V N 0.553 120.343 119.914 -0.206 0.000 2.358 244 V HA -0.256 3.864 4.120 -0.001 0.000 0.246 244 V C 2.362 178.272 176.094 -0.306 0.000 1.047 244 V CA 1.549 63.666 62.300 -0.306 0.000 1.035 244 V CB -0.522 31.057 31.823 -0.407 0.000 0.658 244 V HN 0.353 nan 8.190 nan 0.000 0.452 245 L N 0.585 121.606 121.223 -0.336 0.000 1.989 245 L HA -0.200 4.140 4.340 -0.001 0.000 0.211 245 L C 2.381 179.130 176.870 -0.200 0.000 1.071 245 L CA 2.083 56.759 54.840 -0.273 0.000 0.749 245 L CB -0.821 41.119 42.059 -0.199 0.000 0.890 245 L HN 0.384 nan 8.230 nan 0.000 0.431 246 E N -0.425 119.671 120.200 -0.173 0.000 2.085 246 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 246 E C 2.176 178.520 176.600 -0.427 0.000 0.994 246 E CA 1.275 57.516 56.400 -0.265 0.000 0.801 246 E CB -0.388 29.191 29.700 -0.202 0.000 0.743 246 E HN 0.667 nan 8.360 nan 0.000 0.453 247 A N 1.199 123.816 122.820 -0.338 0.000 1.902 247 A HA -0.247 4.073 4.320 -0.001 0.000 0.217 247 A C 2.192 179.651 177.584 -0.209 0.000 1.181 247 A CA 1.324 53.197 52.037 -0.272 0.000 0.623 247 A CB -0.439 18.493 19.000 -0.113 0.000 0.818 247 A HN 0.148 nan 8.150 nan 0.000 0.443 248 Q N -0.249 119.430 119.800 -0.201 0.000 2.050 248 Q HA -0.152 4.188 4.340 -0.001 0.000 0.202 248 Q C 2.127 178.043 176.000 -0.140 0.000 0.980 248 Q CA 1.724 57.430 55.803 -0.161 0.000 0.840 248 Q CB -0.293 28.338 28.738 -0.179 0.000 0.898 248 Q HN 0.689 nan 8.270 nan 0.000 0.424 249 L N 0.286 121.415 121.223 -0.156 0.000 2.046 249 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 249 L C 2.814 179.604 176.870 -0.133 0.000 1.077 249 L CA 1.003 55.764 54.840 -0.132 0.000 0.747 249 L CB -0.461 41.522 42.059 -0.126 0.000 0.896 249 L HN 0.124 nan 8.230 nan 0.000 0.432 250 R N 0.208 120.598 120.500 -0.183 0.000 2.113 250 R HA -0.184 4.155 4.340 -0.001 0.000 0.244 250 R C 2.179 178.425 176.300 -0.090 0.000 1.142 250 R CA 1.821 57.826 56.100 -0.159 0.000 0.953 250 R CB -1.079 29.083 30.300 -0.230 0.000 0.860 250 R HN 0.496 nan 8.270 nan 0.000 0.438 251 G N -0.338 108.413 108.800 -0.081 0.000 2.453 251 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.215 251 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.215 251 G C 1.513 176.385 174.900 -0.046 0.000 1.201 251 G CA 0.759 45.832 45.100 -0.045 0.000 0.784 251 G HN 0.246 nan 8.290 nan 0.000 0.545 252 V N 1.312 121.190 119.914 -0.061 0.000 2.626 252 V HA -0.103 4.017 4.120 -0.001 0.000 0.252 252 V C 2.404 178.470 176.094 -0.047 0.000 1.067 252 V CA 1.666 63.934 62.300 -0.055 0.000 1.081 252 V CB -0.333 31.451 31.823 -0.065 0.000 0.686 252 V HN 0.298 nan 8.190 nan 0.000 0.468 253 N N 0.549 119.218 118.700 -0.051 0.000 2.376 253 N HA -0.010 4.729 4.740 -0.001 0.000 0.177 253 N C 1.728 177.219 175.510 -0.032 0.000 1.024 253 N CA 1.206 54.231 53.050 -0.043 0.000 0.893 253 N CB -0.114 38.343 38.487 -0.050 0.000 0.980 253 N HN 0.478 nan 8.380 nan 0.000 0.439 254 G N -0.340 108.441 108.800 -0.031 0.000 2.887 254 G HA2 0.204 4.164 3.960 -0.001 0.000 0.211 254 G HA3 0.204 4.164 3.960 -0.001 0.000 0.211 254 G C 0.465 175.358 174.900 -0.013 0.000 1.152 254 G CA -0.248 44.840 45.100 -0.019 0.000 0.769 254 G HN 0.132 nan 8.290 nan 0.000 0.541 255 I N 1.743 122.303 120.570 -0.016 0.000 2.496 255 I HA 0.308 4.478 4.170 -0.001 0.000 0.285 255 I C 0.128 176.239 176.117 -0.011 0.000 1.080 255 I CA -0.037 61.256 61.300 -0.012 0.000 1.404 255 I CB 1.096 39.087 38.000 -0.015 0.000 1.403 255 I HN 0.188 nan 8.210 nan 0.000 0.539 256 K N 5.067 125.463 120.400 -0.007 0.000 2.579 256 K HA 0.721 5.040 4.320 -0.001 0.000 0.284 256 K C -1.180 175.418 176.600 -0.004 0.000 0.990 256 K CA -1.046 55.237 56.287 -0.006 0.000 0.880 256 K CB 1.208 33.705 32.500 -0.006 0.000 1.488 256 K HN 0.443 nan 8.250 nan 0.000 0.425 257 A N 0.289 123.107 122.820 -0.003 0.000 2.561 257 A HA 0.396 4.716 4.320 -0.001 0.000 0.234 257 A C 1.307 178.890 177.584 -0.001 0.000 1.055 257 A CA 1.485 53.521 52.037 -0.002 0.000 0.756 257 A CB -1.140 17.859 19.000 -0.001 0.000 0.986 257 A HN 1.573 nan 8.150 nan 0.000 0.505 258 G N 0.858 109.658 108.800 -0.000 0.000 2.279 258 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.223 258 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.223 258 G C 0.284 175.184 174.900 -0.000 0.000 1.015 258 G CA 0.102 45.202 45.100 -0.000 0.000 0.621 258 G HN 0.817 nan 8.290 nan 0.000 0.506 259 L N 2.361 123.584 121.223 0.001 0.000 2.467 259 L HA 0.464 4.804 4.340 -0.001 0.000 0.270 259 L C 1.706 178.576 176.870 0.001 0.000 1.205 259 L CA 0.426 55.268 54.840 0.003 0.000 0.828 259 L CB 0.798 42.861 42.059 0.005 0.000 1.101 259 L HN 0.516 nan 8.230 nan 0.000 0.479 260 T N -1.196 113.358 114.554 0.000 0.000 2.847 260 T HA 0.246 4.596 4.350 -0.001 0.000 0.279 260 T C 1.202 175.904 174.700 0.003 0.000 0.984 260 T CA -0.228 61.870 62.100 -0.004 0.000 0.988 260 T CB 1.502 70.362 68.868 -0.015 0.000 1.040 260 T HN 0.679 nan 8.240 nan 0.000 0.528 261 G N -0.175 108.626 108.800 0.001 0.000 2.408 261 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.217 261 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.217 261 G C 1.569 176.484 174.900 0.025 0.000 1.150 261 G CA 0.681 45.789 45.100 0.014 0.000 0.776 261 G HN 0.852 nan 8.290 nan 0.000 0.542 262 R N 0.556 121.060 120.500 0.007 0.000 2.081 262 R HA -0.034 4.306 4.340 -0.001 0.000 0.235 262 R C 2.343 178.676 176.300 0.055 0.000 1.131 262 R CA 1.701 57.815 56.100 0.024 0.000 0.960 262 R CB -0.285 29.983 30.300 -0.053 0.000 0.856 262 R HN 0.439 nan 8.270 nan 0.000 0.436 263 E N -0.106 120.114 120.200 0.032 0.000 2.072 263 E HA -0.168 4.182 4.350 -0.001 0.000 0.191 263 E C 1.976 178.602 176.600 0.044 0.000 0.985 263 E CA 1.144 57.567 56.400 0.038 0.000 0.801 263 E CB -0.100 29.613 29.700 0.021 0.000 0.750 263 E HN 0.505 nan 8.360 nan 0.000 0.452 264 A N 1.417 124.259 122.820 0.038 0.000 1.902 264 A HA -0.250 4.070 4.320 -0.001 0.000 0.217 264 A C 1.883 179.504 177.584 0.062 0.000 1.181 264 A CA 1.954 54.013 52.037 0.038 0.000 0.623 264 A CB -0.522 18.494 19.000 0.026 0.000 0.818 264 A HN 0.250 nan 8.150 nan 0.000 0.443 265 D N -0.502 119.946 120.400 0.078 0.000 2.178 265 D HA 0.038 4.677 4.640 -0.001 0.000 0.202 265 D C 1.873 178.251 176.300 0.131 0.000 0.974 265 D CA 1.282 55.347 54.000 0.109 0.000 0.841 265 D CB -0.122 40.737 40.800 0.098 0.000 0.953 265 D HN 0.339 nan 8.370 nan 0.000 0.478 266 A N -0.093 122.797 122.820 0.116 0.000 2.014 266 A HA 0.002 4.322 4.320 -0.001 0.000 0.218 266 A C 2.252 179.903 177.584 0.113 0.000 1.163 266 A CA 0.511 52.619 52.037 0.120 0.000 0.652 266 A CB -0.640 18.426 19.000 0.110 0.000 0.808 266 A HN 0.345 nan 8.150 nan 0.000 0.449 267 L N -0.050 121.226 121.223 0.089 0.000 2.013 267 L HA -0.227 4.113 4.340 -0.001 0.000 0.212 267 L C 3.120 180.039 176.870 0.083 0.000 1.073 267 L CA 2.121 57.001 54.840 0.067 0.000 0.753 267 L CB -0.783 41.296 42.059 0.033 0.000 0.890 267 L HN 0.690 nan 8.230 nan 0.000 0.432 268 T N -2.865 111.755 114.554 0.111 0.000 2.852 268 T HA -0.198 4.152 4.350 -0.001 0.000 0.256 268 T C 2.021 176.866 174.700 0.241 0.000 1.038 268 T CA 0.728 62.906 62.100 0.129 0.000 1.141 268 T CB -0.243 68.692 68.868 0.111 0.000 0.869 268 T HN 0.183 nan 8.240 nan 0.000 0.439 269 R N 0.946 121.640 120.500 0.324 0.000 2.115 269 R HA -0.086 4.253 4.340 -0.001 0.000 0.230 269 R C 1.864 178.290 176.300 0.210 0.000 1.111 269 R CA 1.608 57.919 56.100 0.353 0.000 0.976 269 R CB -0.376 30.038 30.300 0.189 0.000 0.870 269 R HN 0.365 nan 8.270 nan 0.000 0.445 270 D N -0.491 120.009 120.400 0.167 0.000 2.123 270 D HA -0.218 4.422 4.640 -0.001 0.000 0.196 270 D C 1.477 177.863 176.300 0.144 0.000 0.992 270 D CA 1.274 55.351 54.000 0.129 0.000 0.833 270 D CB -0.331 40.542 40.800 0.122 0.000 0.954 270 D HN 0.298 nan 8.370 nan 0.000 0.455 271 Y N 0.758 121.090 120.300 0.053 0.000 2.220 271 Y HA -0.062 4.488 4.550 -0.001 0.000 0.291 271 Y C 2.234 178.164 175.900 0.050 0.000 1.129 271 Y CA 1.094 59.216 58.100 0.037 0.000 1.161 271 Y CB -0.145 38.324 38.460 0.014 0.000 0.997 271 Y HN -0.110 nan 8.280 nan 0.000 0.522 272 I N -0.670 120.014 120.570 0.192 0.000 2.286 272 I HA -0.324 3.845 4.170 -0.001 0.000 0.248 272 I C 2.125 178.317 176.117 0.125 0.000 1.115 272 I CA 1.743 63.123 61.300 0.134 0.000 1.392 272 I CB -0.478 37.595 38.000 0.121 0.000 1.065 272 I HN 0.240 nan 8.210 nan 0.000 0.418 273 T N -0.308 114.309 114.554 0.104 0.000 2.701 273 T HA -0.221 4.129 4.350 -0.001 0.000 0.263 273 T C 1.819 176.515 174.700 -0.006 0.000 1.040 273 T CA 1.342 63.473 62.100 0.053 0.000 1.147 273 T CB -0.277 68.611 68.868 0.034 0.000 0.865 273 T HN 0.405 nan 8.240 nan 0.000 0.426 274 E N 0.718 120.896 120.200 -0.036 0.000 2.171 274 E HA -0.232 4.117 4.350 -0.001 0.000 0.197 274 E C 1.485 178.011 176.600 -0.123 0.000 0.997 274 E CA 0.996 57.344 56.400 -0.088 0.000 0.810 274 E CB 0.099 29.728 29.700 -0.119 0.000 0.738 274 E HN 0.155 nan 8.360 nan 0.000 0.467 275 K N -0.925 119.394 120.400 -0.134 0.000 2.486 275 K HA 0.049 4.369 4.320 -0.001 0.000 0.194 275 K C 1.240 177.836 176.600 -0.005 0.000 1.033 275 K CA 0.844 57.098 56.287 -0.055 0.000 1.004 275 K CB 0.280 32.777 32.500 -0.006 0.000 0.798 275 K HN 0.318 nan 8.250 nan 0.000 0.495 276 G N 0.559 109.324 108.800 -0.059 0.000 2.134 276 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.209 276 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.209 276 G C 0.069 174.774 174.900 -0.326 0.000 0.993 276 G CA -0.180 44.798 45.100 -0.204 0.000 0.669 276 G HN 0.331 nan 8.290 nan 0.000 0.519 277 Y N 0.482 120.832 120.300 0.083 0.000 2.696 277 Y HA 0.413 4.962 4.550 -0.001 0.000 0.260 277 Y C 2.300 178.310 175.900 0.183 0.000 1.165 277 Y CA 0.205 58.429 58.100 0.207 0.000 1.189 277 Y CB 0.489 39.031 38.460 0.138 0.000 1.180 277 Y HN 0.200 nan 8.280 nan 0.000 0.538 278 G N 0.632 109.532 108.800 0.168 0.000 2.469 278 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.220 278 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.220 278 G C 1.277 176.210 174.900 0.056 0.000 1.136 278 G CA 1.240 46.407 45.100 0.112 0.000 0.759 278 G HN 0.413 nan 8.290 nan 0.000 0.562 279 E N -0.399 119.758 120.200 -0.071 0.000 2.268 279 E HA -0.036 4.313 4.350 -0.001 0.000 0.195 279 E C 1.264 177.699 176.600 -0.275 0.000 0.995 279 E CA 0.653 56.895 56.400 -0.264 0.000 0.836 279 E CB -0.227 29.174 29.700 -0.499 0.000 0.763 279 E HN 0.678 nan 8.360 nan 0.000 0.491 280 Y N -1.045 119.359 120.300 0.174 0.000 2.468 280 Y HA 0.201 4.750 4.550 -0.001 0.000 0.268 280 Y C 0.241 176.322 175.900 0.303 0.000 1.177 280 Y CA -0.449 57.785 58.100 0.223 0.000 1.265 280 Y CB 0.381 38.971 38.460 0.216 0.000 1.103 280 Y HN -0.029 nan 8.280 nan 0.000 0.522 281 F N 0.790 120.831 119.950 0.150 0.000 2.334 281 F HA 0.562 5.088 4.527 -0.001 0.000 0.343 281 F C 1.055 176.851 175.800 -0.006 0.000 1.136 281 F CA -2.050 55.978 58.000 0.046 0.000 1.237 281 F CB 0.039 39.025 39.000 -0.023 0.000 1.525 281 F HN 0.037 nan 8.300 nan 0.000 0.528 282 G N 3.175 112.107 108.800 0.220 0.000 2.433 282 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.216 282 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.216 282 G C 0.586 175.446 174.900 -0.066 0.000 1.186 282 G CA 1.017 46.155 45.100 0.063 0.000 0.779 282 G HN 0.687 nan 8.290 nan 0.000 0.543 283 H N -0.059 119.057 119.070 0.077 0.000 2.490 283 H HA 0.656 5.211 4.556 -0.001 0.000 0.354 283 H C 0.778 176.052 175.328 -0.090 0.000 1.365 283 H CA -0.341 55.734 56.048 0.045 0.000 1.413 283 H CB 0.412 30.262 29.762 0.147 0.000 1.631 283 H HN 0.241 nan 8.280 nan 0.000 0.607 284 S N -1.024 114.784 115.700 0.180 0.000 2.655 284 S HA 0.083 4.553 4.470 -0.001 0.000 0.265 284 S C 0.821 175.576 174.600 0.259 0.000 1.240 284 S CA -0.183 58.064 58.200 0.079 0.000 0.986 284 S CB 0.915 64.195 63.200 0.133 0.000 0.985 284 S HN 0.737 nan 8.310 nan 0.000 0.562 285 T N 0.708 115.383 114.554 0.201 0.000 3.023 285 T HA 0.410 4.760 4.350 -0.001 0.000 0.266 285 T C 0.766 175.560 174.700 0.158 0.000 1.093 285 T CA 0.945 63.208 62.100 0.270 0.000 1.129 285 T CB -0.621 68.367 68.868 0.200 0.000 0.899 285 T HN 1.111 nan 8.240 nan 0.000 0.491 286 G N 0.133 108.994 108.800 0.102 0.000 2.322 286 G HA2 0.520 4.480 3.960 -0.001 0.000 0.295 286 G HA3 0.520 4.480 3.960 -0.001 0.000 0.295 286 G C -2.027 172.836 174.900 -0.062 0.000 1.369 286 G CA -0.864 44.195 45.100 -0.069 0.000 0.821 286 G HN 0.526 nan 8.290 nan 0.000 0.536 287 H N -2.476 116.518 119.070 -0.127 0.000 3.042 287 H HA 0.722 5.278 4.556 -0.001 0.000 0.346 287 H C 0.278 175.498 175.328 -0.180 0.000 1.294 287 H CA -0.465 55.450 56.048 -0.221 0.000 1.141 287 H CB 0.845 30.230 29.762 -0.629 0.000 1.872 287 H HN 1.134 nan 8.280 nan 0.000 0.541 288 G N 0.314 109.126 108.800 0.021 0.000 2.636 288 G HA2 0.479 4.438 3.960 -0.001 0.000 0.246 288 G HA3 0.479 4.438 3.960 -0.001 0.000 0.246 288 G C -0.153 174.804 174.900 0.095 0.000 1.216 288 G CA -0.185 44.931 45.100 0.027 0.000 0.854 288 G HN 0.943 nan 8.290 nan 0.000 0.572 289 I N -1.772 118.837 120.570 0.066 0.000 3.074 289 I HA 0.982 5.151 4.170 -0.001 0.000 0.310 289 I C 0.325 176.517 176.117 0.126 0.000 1.153 289 I CA -0.761 60.599 61.300 0.099 0.000 0.993 289 I CB 2.155 40.212 38.000 0.096 0.000 1.237 289 I HN 0.965 nan 8.210 nan 0.000 0.443 290 G N 2.214 111.113 108.800 0.165 0.000 2.609 290 G HA2 0.111 4.070 3.960 -0.001 0.000 0.082 290 G HA3 0.111 4.070 3.960 -0.001 0.000 0.082 290 G C 0.092 175.045 174.900 0.089 0.000 1.075 290 G CA -0.383 44.880 45.100 0.270 0.000 1.172 290 G HN 0.601 nan 8.290 nan 0.000 0.532 291 L N 1.214 122.325 121.223 -0.188 0.000 2.187 291 L HA 0.158 4.497 4.340 -0.001 0.000 0.213 291 L C 1.130 177.898 176.870 -0.170 0.000 1.100 291 L CA 1.272 55.906 54.840 -0.342 0.000 0.765 291 L CB -0.254 41.656 42.059 -0.247 0.000 0.904 291 L HN 0.384 nan 8.230 nan 0.000 0.437 292 E N -1.148 118.944 120.200 -0.180 0.000 2.320 292 E HA 0.139 4.489 4.350 -0.001 0.000 0.264 292 E C 0.322 176.900 176.600 -0.036 0.000 0.923 292 E CA -0.633 55.651 56.400 -0.193 0.000 0.796 292 E CB 2.316 31.820 29.700 -0.328 0.000 1.262 292 E HN -0.156 nan 8.360 nan 0.000 0.428 293 I N 0.514 121.073 120.570 -0.019 0.000 2.617 293 I HA -0.088 4.082 4.170 -0.001 0.000 0.256 293 I C 0.129 176.228 176.117 -0.030 0.000 1.167 293 I CA 1.370 62.683 61.300 0.022 0.000 1.469 293 I CB 0.116 38.126 38.000 0.018 0.000 1.098 293 I HN 0.361 nan 8.210 nan 0.000 0.436 294 H N 2.159 121.129 119.070 -0.166 0.000 2.970 294 H HA 0.455 5.010 4.556 -0.001 0.000 0.315 294 H C -1.005 174.248 175.328 -0.125 0.000 0.992 294 H CA -0.511 55.388 56.048 -0.249 0.000 1.363 294 H CB 0.735 30.264 29.762 -0.388 0.000 1.532 294 H HN 0.464 nan 8.280 nan 0.000 0.514 295 E N 2.869 123.167 120.200 0.164 0.000 2.460 295 E HA 0.732 5.082 4.350 -0.001 0.000 0.277 295 E C -1.073 175.595 176.600 0.113 0.000 1.010 295 E CA -1.469 55.000 56.400 0.116 0.000 0.838 295 E CB 1.299 31.007 29.700 0.014 0.000 1.448 295 E HN 0.402 nan 8.360 nan 0.000 0.462 296 A N 0.924 123.783 122.820 0.065 0.000 2.366 296 A HA 0.512 4.831 4.320 -0.001 0.000 0.249 296 A C -2.061 175.546 177.584 0.037 0.000 1.084 296 A CA -0.864 51.206 52.037 0.055 0.000 0.794 296 A CB -0.296 18.721 19.000 0.028 0.000 1.034 296 A HN 0.535 nan 8.150 nan 0.000 0.491 297 P HA 0.446 nan 4.420 nan 0.000 0.287 297 P C -0.083 177.250 177.300 0.056 0.000 1.296 297 P CA -0.220 62.901 63.100 0.035 0.000 0.811 297 P CB 0.988 32.700 31.700 0.019 0.000 1.211 298 G N 0.130 108.967 108.800 0.061 0.000 2.356 298 G HA2 0.551 4.510 3.960 -0.001 0.000 0.322 298 G HA3 0.551 4.510 3.960 -0.001 0.000 0.322 298 G C -0.535 174.398 174.900 0.054 0.000 1.125 298 G CA -0.763 44.386 45.100 0.082 0.000 0.885 298 G HN 0.352 nan 8.290 nan 0.000 0.467 299 L N 2.233 123.490 121.223 0.057 0.000 2.353 299 L HA 0.602 4.941 4.340 -0.001 0.000 0.269 299 L C 0.337 177.252 176.870 0.074 0.000 1.085 299 L CA -0.388 54.483 54.840 0.051 0.000 0.938 299 L CB 0.407 42.489 42.059 0.038 0.000 1.312 299 L HN 0.610 nan 8.230 nan 0.000 0.429 300 A N 1.093 123.955 122.820 0.069 0.000 2.574 300 A HA 0.425 4.744 4.320 -0.001 0.000 0.297 300 A C -0.011 177.636 177.584 0.105 0.000 1.062 300 A CA -0.562 51.525 52.037 0.084 0.000 0.686 300 A CB 1.015 20.065 19.000 0.083 0.000 1.285 300 A HN 0.443 nan 8.150 nan 0.000 0.403 301 F N 1.502 121.430 119.950 -0.038 0.000 2.087 301 F HA -0.214 4.312 4.527 -0.001 0.000 0.299 301 F C 2.032 177.820 175.800 -0.020 0.000 1.100 301 F CA 2.371 60.350 58.000 -0.035 0.000 1.226 301 F CB 0.171 39.138 39.000 -0.055 0.000 0.983 301 F HN 0.573 nan 8.300 nan 0.000 0.479 302 R N 0.231 120.684 120.500 -0.078 0.000 2.307 302 R HA 0.066 4.405 4.340 -0.001 0.000 0.199 302 R C 0.922 177.148 176.300 -0.122 0.000 1.000 302 R CA 0.479 56.476 56.100 -0.171 0.000 1.023 302 R CB -1.335 28.941 30.300 -0.039 0.000 0.908 302 R HN 0.216 nan 8.270 nan 0.000 0.473 303 S N 1.623 117.281 115.700 -0.071 0.000 2.545 303 S HA 0.098 4.567 4.470 -0.001 0.000 0.275 303 S C 0.009 174.571 174.600 -0.064 0.000 1.299 303 S CA -0.636 57.538 58.200 -0.043 0.000 1.048 303 S CB 0.889 64.087 63.200 -0.003 0.000 0.938 303 S HN 0.268 nan 8.310 nan 0.000 0.496 304 D N 1.553 121.922 120.400 -0.052 0.000 2.469 304 D HA 0.155 4.794 4.640 -0.001 0.000 0.215 304 D C 0.032 176.315 176.300 -0.028 0.000 1.154 304 D CA -0.195 53.776 54.000 -0.048 0.000 0.832 304 D CB -0.036 40.730 40.800 -0.057 0.000 1.008 304 D HN 0.397 nan 8.370 nan 0.000 0.506 305 T N 1.280 115.823 114.554 -0.018 0.000 2.928 305 T HA 0.262 4.612 4.350 -0.001 0.000 0.305 305 T C 0.532 175.228 174.700 -0.007 0.000 1.035 305 T CA -0.573 61.522 62.100 -0.009 0.000 1.145 305 T CB 1.277 70.145 68.868 -0.001 0.000 0.963 305 T HN 0.174 nan 8.240 nan 0.000 0.545 306 V N 3.886 123.796 119.914 -0.006 0.000 2.432 306 V HA 0.500 4.619 4.120 -0.001 0.000 0.275 306 V C 0.029 176.123 176.094 -0.000 0.000 1.043 306 V CA -0.974 61.324 62.300 -0.004 0.000 0.925 306 V CB 0.181 32.002 31.823 -0.004 0.000 0.985 306 V HN 0.737 nan 8.190 nan 0.000 0.466 307 L N 4.577 125.800 121.223 0.000 0.000 2.453 307 L HA 0.449 4.788 4.340 -0.001 0.000 0.272 307 L C 0.583 177.454 176.870 0.002 0.000 1.182 307 L CA 0.426 55.267 54.840 0.001 0.000 0.858 307 L CB 0.221 42.280 42.059 -0.000 0.000 1.120 307 L HN 0.761 nan 8.230 nan 0.000 0.474 308 E N 3.174 123.376 120.200 0.004 0.000 2.299 308 E HA 0.402 4.752 4.350 -0.001 0.000 0.265 308 E C -2.456 174.147 176.600 0.005 0.000 0.911 308 E CA -2.173 54.230 56.400 0.005 0.000 0.789 308 E CB 1.772 31.477 29.700 0.008 0.000 1.246 308 E HN 0.321 nan 8.360 nan 0.000 0.427 309 P HA 0.004 nan 4.420 nan 0.000 0.264 309 P C 0.464 177.770 177.300 0.010 0.000 1.193 309 P CA 0.993 64.096 63.100 0.005 0.000 0.763 309 P CB 0.409 32.112 31.700 0.005 0.000 0.810 310 G N 2.128 110.933 108.800 0.009 0.000 2.232 310 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.226 310 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.226 310 G C 0.216 175.128 174.900 0.020 0.000 0.996 310 G CA -0.330 44.779 45.100 0.016 0.000 0.626 310 G HN 0.454 nan 8.290 nan 0.000 0.509 311 M N 1.379 120.988 119.600 0.015 0.000 2.245 311 M HA 0.478 4.958 4.480 -0.001 0.000 0.344 311 M C 0.580 176.886 176.300 0.009 0.000 1.170 311 M CA 0.833 56.142 55.300 0.015 0.000 1.135 311 M CB 1.057 33.663 32.600 0.008 0.000 1.574 311 M HN 0.573 nan 8.290 nan 0.000 0.452 312 A N 3.778 126.607 122.820 0.015 0.000 2.285 312 A HA 0.713 5.032 4.320 -0.001 0.000 0.310 312 A C -0.617 176.961 177.584 -0.011 0.000 1.266 312 A CA -0.631 51.412 52.037 0.010 0.000 0.832 312 A CB 0.627 19.650 19.000 0.039 0.000 1.163 312 A HN 0.775 nan 8.150 nan 0.000 0.499 313 V N 0.217 120.105 119.914 -0.043 0.000 3.114 313 V HA 0.926 5.045 4.120 -0.001 0.000 0.308 313 V C -0.107 175.900 176.094 -0.145 0.000 1.168 313 V CA -0.171 62.073 62.300 -0.093 0.000 1.015 313 V CB 1.431 33.211 31.823 -0.072 0.000 1.050 313 V HN 1.169 nan 8.190 nan 0.000 0.433 314 T N 0.042 114.436 114.554 -0.265 0.000 2.928 314 T HA 0.777 5.126 4.350 -0.001 0.000 0.284 314 T C -0.531 174.061 174.700 -0.181 0.000 1.008 314 T CA -0.604 61.330 62.100 -0.278 0.000 1.057 314 T CB 1.490 70.067 68.868 -0.484 0.000 1.018 314 T HN 1.208 nan 8.240 nan 0.000 0.493 315 V N 3.625 123.466 119.914 -0.122 0.000 2.419 315 V HA 0.461 4.580 4.120 -0.001 0.000 0.287 315 V C -0.299 175.765 176.094 -0.050 0.000 1.017 315 V CA -0.713 61.548 62.300 -0.064 0.000 0.844 315 V CB 0.946 32.734 31.823 -0.059 0.000 1.011 315 V HN 1.112 nan 8.190 nan 0.000 0.429 316 E N 4.680 124.889 120.200 0.015 0.000 3.832 316 E HA 0.328 4.678 4.350 -0.001 0.000 0.250 316 E C -3.045 173.651 176.600 0.160 0.000 1.215 316 E CA -1.539 54.892 56.400 0.052 0.000 1.179 316 E CB 1.444 31.177 29.700 0.055 0.000 1.270 316 E HN 0.465 nan 8.360 nan 0.000 0.405 317 P HA 0.294 nan 4.420 nan 0.000 0.272 317 P C 0.200 177.297 177.300 -0.339 0.000 1.223 317 P CA 0.297 63.197 63.100 -0.332 0.000 0.784 317 P CB 1.529 32.947 31.700 -0.471 0.000 0.923 318 G N 0.573 109.009 108.800 -0.607 0.000 2.684 318 G HA2 0.686 4.646 3.960 -0.001 0.000 0.290 318 G HA3 0.686 4.646 3.960 -0.001 0.000 0.290 318 G C -1.834 172.612 174.900 -0.756 0.000 1.425 318 G CA -0.706 44.089 45.100 -0.508 0.000 0.822 318 G HN 0.415 nan 8.290 nan 0.000 0.482 319 I N 0.281 120.293 120.570 -0.931 0.000 2.512 319 I HA 0.360 4.529 4.170 -0.001 0.000 0.287 319 I C -1.618 174.060 176.117 -0.732 0.000 1.069 319 I CA -0.662 60.278 61.300 -0.599 0.000 1.056 319 I CB 2.295 40.063 38.000 -0.387 0.000 1.229 319 I HN 0.444 nan 8.210 nan 0.000 0.429 320 Y N 6.486 126.882 120.300 0.159 0.000 2.326 320 Y HA 0.587 5.137 4.550 -0.001 0.000 0.329 320 Y C -0.296 175.703 175.900 0.166 0.000 0.973 320 Y CA -0.761 57.424 58.100 0.143 0.000 1.162 320 Y CB 1.432 39.994 38.460 0.170 0.000 1.147 320 Y HN 0.289 nan 8.280 nan 0.000 0.456 321 I N 5.673 126.307 120.570 0.107 0.000 2.390 321 I HA 0.361 4.530 4.170 -0.001 0.000 0.283 321 I C -2.613 173.560 176.117 0.093 0.000 1.016 321 I CA -2.298 58.987 61.300 -0.025 0.000 1.151 321 I CB 1.435 39.263 38.000 -0.287 0.000 1.293 321 I HN 0.272 nan 8.210 nan 0.000 0.458 322 P HA 0.094 nan 4.420 nan 0.000 0.266 322 P C 0.974 178.324 177.300 0.084 0.000 1.195 322 P CA 0.724 63.901 63.100 0.128 0.000 0.768 322 P CB 0.800 32.583 31.700 0.138 0.000 0.838 323 G N 2.115 110.953 108.800 0.063 0.000 2.217 323 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.246 323 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.246 323 G C 0.647 175.557 174.900 0.016 0.000 0.990 323 G CA 0.164 45.287 45.100 0.040 0.000 0.627 323 G HN 0.473 nan 8.290 nan 0.000 0.522 324 I N -0.562 120.012 120.570 0.007 0.000 3.746 324 I HA 0.498 4.667 4.170 -0.001 0.000 0.262 324 I C 1.448 177.553 176.117 -0.020 0.000 1.153 324 I CA 1.477 62.759 61.300 -0.029 0.000 1.395 324 I CB 0.301 38.260 38.000 -0.067 0.000 1.589 324 I HN 1.031 nan 8.210 nan 0.000 0.441 325 G N 0.051 108.862 108.800 0.018 0.000 2.332 325 G HA2 0.395 4.355 3.960 -0.001 0.000 0.265 325 G HA3 0.395 4.355 3.960 -0.001 0.000 0.265 325 G C -1.092 173.885 174.900 0.127 0.000 1.329 325 G CA -0.085 45.067 45.100 0.087 0.000 0.949 325 G HN 0.580 nan 8.290 nan 0.000 0.476 326 G N -2.106 106.822 108.800 0.214 0.000 2.682 326 G HA2 0.757 4.717 3.960 -0.001 0.000 0.290 326 G HA3 0.757 4.717 3.960 -0.001 0.000 0.290 326 G C -1.886 173.120 174.900 0.177 0.000 1.425 326 G CA 0.126 45.324 45.100 0.163 0.000 0.807 326 G HN 1.545 nan 8.290 nan 0.000 0.482 327 V N 0.103 119.972 119.914 -0.074 0.000 2.668 327 V HA 0.707 4.826 4.120 -0.001 0.000 0.304 327 V C -0.252 175.722 176.094 -0.200 0.000 1.071 327 V CA -0.784 61.470 62.300 -0.077 0.000 0.894 327 V CB 1.868 33.636 31.823 -0.091 0.000 1.008 327 V HN 0.947 nan 8.190 nan 0.000 0.425 328 R N 3.923 124.389 120.500 -0.057 0.000 2.750 328 R HA 0.862 5.201 4.340 -0.001 0.000 0.281 328 R C -1.836 174.404 176.300 -0.101 0.000 0.972 328 R CA -0.687 55.391 56.100 -0.037 0.000 0.912 328 R CB 2.038 32.438 30.300 0.167 0.000 1.187 328 R HN 0.726 nan 8.270 nan 0.000 0.464 329 I N 2.473 122.959 120.570 -0.139 0.000 2.548 329 I HA 0.280 4.450 4.170 -0.001 0.000 0.287 329 I C -1.098 174.941 176.117 -0.130 0.000 1.103 329 I CA -0.504 60.695 61.300 -0.167 0.000 1.049 329 I CB 2.152 39.996 38.000 -0.260 0.000 1.232 329 I HN 0.644 nan 8.210 nan 0.000 0.429 330 E N 5.961 126.086 120.200 -0.126 0.000 2.256 330 E HA 0.413 4.763 4.350 -0.001 0.000 0.268 330 E C -1.725 174.793 176.600 -0.138 0.000 0.877 330 E CA -0.585 55.748 56.400 -0.112 0.000 0.757 330 E CB 2.167 31.813 29.700 -0.090 0.000 1.183 330 E HN 0.445 nan 8.360 nan 0.000 0.418 331 D N 2.391 122.717 120.400 -0.124 0.000 2.374 331 D HA 0.343 4.983 4.640 -0.001 0.000 0.239 331 D C -1.106 175.128 176.300 -0.109 0.000 0.991 331 D CA -0.421 53.508 54.000 -0.118 0.000 0.960 331 D CB 1.650 42.389 40.800 -0.102 0.000 1.284 331 D HN 0.392 nan 8.370 nan 0.000 0.512 332 D N 0.731 121.076 120.400 -0.091 0.000 2.185 332 D HA 0.473 5.113 4.640 -0.001 0.000 0.247 332 D C 0.120 176.384 176.300 -0.061 0.000 1.027 332 D CA -0.341 53.613 54.000 -0.076 0.000 0.861 332 D CB 1.982 42.752 40.800 -0.048 0.000 1.202 332 D HN 0.325 nan 8.370 nan 0.000 0.453 333 I N -2.020 118.517 120.570 -0.056 0.000 2.828 333 I HA 0.515 4.685 4.170 -0.001 0.000 0.302 333 I C -1.279 174.821 176.117 -0.029 0.000 1.101 333 I CA -1.037 60.237 61.300 -0.042 0.000 1.031 333 I CB 2.247 40.221 38.000 -0.044 0.000 1.231 333 I HN 0.000 nan 8.210 nan 0.000 0.427 334 I N 5.294 125.851 120.570 -0.021 0.000 2.339 334 I HA 0.341 4.511 4.170 -0.001 0.000 0.290 334 I C 0.360 176.469 176.117 -0.013 0.000 0.994 334 I CA -0.793 60.499 61.300 -0.013 0.000 1.191 334 I CB 1.413 39.407 38.000 -0.010 0.000 1.343 334 I HN 0.387 nan 8.210 nan 0.000 0.458 335 V N 6.462 126.370 119.914 -0.010 0.000 2.715 335 V HA 0.362 4.481 4.120 -0.001 0.000 0.299 335 V C 0.792 176.883 176.094 -0.005 0.000 1.054 335 V CA -0.005 62.290 62.300 -0.008 0.000 1.077 335 V CB 1.209 33.028 31.823 -0.006 0.000 0.972 335 V HN 0.991 nan 8.190 nan 0.000 0.484 336 T N -0.303 114.247 114.554 -0.006 0.000 2.865 336 T HA 0.357 4.707 4.350 -0.001 0.000 0.294 336 T C 0.991 175.689 174.700 -0.004 0.000 1.119 336 T CA -0.013 62.084 62.100 -0.005 0.000 1.007 336 T CB 1.630 70.495 68.868 -0.006 0.000 1.225 336 T HN 0.579 nan 8.240 nan 0.000 0.515 337 S N 0.040 115.738 115.700 -0.003 0.000 2.368 337 S HA -0.128 4.342 4.470 -0.001 0.000 0.225 337 S C 1.612 176.210 174.600 -0.003 0.000 1.030 337 S CA 1.166 59.364 58.200 -0.002 0.000 0.999 337 S CB -0.591 62.609 63.200 -0.001 0.000 0.844 337 S HN 0.806 nan 8.310 nan 0.000 0.459 338 E N 1.106 121.304 120.200 -0.004 0.000 2.190 338 E HA 0.214 4.563 4.350 -0.001 0.000 0.191 338 E C 1.255 177.851 176.600 -0.007 0.000 0.978 338 E CA 0.622 57.018 56.400 -0.005 0.000 0.839 338 E CB 0.258 29.955 29.700 -0.005 0.000 0.787 338 E HN 0.595 nan 8.360 nan 0.000 0.473 339 G N 0.092 108.887 108.800 -0.008 0.000 3.454 339 G HA2 0.156 4.115 3.960 -0.001 0.000 0.162 339 G HA3 0.156 4.115 3.960 -0.001 0.000 0.162 339 G C -1.119 173.774 174.900 -0.013 0.000 1.223 339 G CA 0.042 45.135 45.100 -0.011 0.000 1.394 339 G HN 0.332 nan 8.290 nan 0.000 0.709 340 N N -0.912 117.779 118.700 -0.016 0.000 3.185 340 N HA 0.413 5.152 4.740 -0.001 0.000 0.238 340 N C -1.938 173.560 175.510 -0.019 0.000 1.451 340 N CA -0.777 52.263 53.050 -0.017 0.000 0.888 340 N CB 1.681 40.156 38.487 -0.021 0.000 1.413 340 N HN 0.367 nan 8.380 nan 0.000 0.511 341 E N 0.367 120.556 120.200 -0.020 0.000 2.129 341 E HA 0.373 4.723 4.350 -0.001 0.000 0.268 341 E C -0.804 175.781 176.600 -0.026 0.000 0.900 341 E CA -1.062 55.325 56.400 -0.021 0.000 0.755 341 E CB 2.305 31.995 29.700 -0.017 0.000 1.117 341 E HN 0.334 nan 8.360 nan 0.000 0.410 342 V N 5.182 125.078 119.914 -0.030 0.000 2.470 342 V HA 0.040 4.159 4.120 -0.001 0.000 0.276 342 V C 1.242 177.316 176.094 -0.033 0.000 1.040 342 V CA 0.276 62.554 62.300 -0.037 0.000 1.008 342 V CB 0.264 32.061 31.823 -0.043 0.000 0.990 342 V HN 0.683 nan 8.190 nan 0.000 0.477 343 I N 1.957 122.506 120.570 -0.035 0.000 3.854 343 I HA 0.200 4.369 4.170 -0.001 0.000 0.312 343 I C 0.982 177.079 176.117 -0.033 0.000 1.273 343 I CA 0.048 61.331 61.300 -0.028 0.000 1.298 343 I CB 0.325 38.313 38.000 -0.020 0.000 1.071 343 I HN 0.605 nan 8.210 nan 0.000 0.428 344 T N -0.038 114.486 114.554 -0.050 0.000 2.743 344 T HA 0.404 4.754 4.350 -0.001 0.000 0.293 344 T C 0.497 175.160 174.700 -0.062 0.000 0.945 344 T CA -0.756 61.305 62.100 -0.065 0.000 1.030 344 T CB 1.598 70.403 68.868 -0.105 0.000 0.912 344 T HN 0.100 nan 8.240 nan 0.000 0.483 345 K N 1.504 121.879 120.400 -0.042 0.000 2.358 345 K HA 0.240 4.559 4.320 -0.001 0.000 0.200 345 K C 0.577 177.165 176.600 -0.020 0.000 1.030 345 K CA -0.193 56.080 56.287 -0.025 0.000 1.097 345 K CB 0.399 32.899 32.500 -0.000 0.000 0.862 345 K HN 0.556 nan 8.250 nan 0.000 0.534 346 S N 3.832 119.502 115.700 -0.051 0.000 2.568 346 S HA 0.134 4.604 4.470 -0.001 0.000 0.282 346 S C -2.267 172.301 174.600 -0.053 0.000 1.338 346 S CA -0.743 57.436 58.200 -0.035 0.000 1.045 346 S CB 0.310 63.358 63.200 -0.254 0.000 0.873 346 S HN 0.116 nan 8.310 nan 0.000 0.516 347 P HA 0.289 nan 4.420 nan 0.000 0.274 347 P C -0.404 176.910 177.300 0.024 0.000 1.231 347 P CA -0.396 62.733 63.100 0.049 0.000 0.790 347 P CB 0.588 32.350 31.700 0.103 0.000 0.951 348 K N -0.094 120.321 120.400 0.024 0.000 2.402 348 K HA 0.123 4.442 4.320 -0.001 0.000 0.204 348 K C -0.018 176.674 176.600 0.154 0.000 1.056 348 K CA 0.003 56.310 56.287 0.033 0.000 1.069 348 K CB 0.461 32.934 32.500 -0.045 0.000 0.888 348 K HN 0.484 nan 8.250 nan 0.000 0.546 349 E N 1.035 121.315 120.200 0.133 0.000 2.392 349 E HA 0.050 4.399 4.350 -0.001 0.000 0.256 349 E C -0.408 176.250 176.600 0.096 0.000 1.145 349 E CA -0.621 55.867 56.400 0.147 0.000 0.929 349 E CB 0.441 30.180 29.700 0.066 0.000 0.998 349 E HN -0.109 nan 8.360 nan 0.000 0.442 350 L N 1.927 123.086 121.223 -0.106 0.000 2.500 350 L HA 0.154 4.494 4.340 -0.001 0.000 0.272 350 L C -0.883 175.867 176.870 -0.201 0.000 1.149 350 L CA 0.724 55.276 54.840 -0.480 0.000 0.897 350 L CB -0.314 41.383 42.059 -0.604 0.000 1.178 350 L HN 0.444 nan 8.230 nan 0.000 0.473 351 I N 6.533 127.011 120.570 -0.152 0.000 2.331 351 I HA 0.307 4.477 4.170 -0.001 0.000 0.292 351 I C 0.249 176.314 176.117 -0.086 0.000 0.998 351 I CA -0.271 60.987 61.300 -0.069 0.000 1.267 351 I CB 1.077 39.078 38.000 0.001 0.000 1.386 351 I HN 0.578 nan 8.210 nan 0.000 0.476 352 I N 0.000 120.535 120.570 -0.058 0.000 2.984 352 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 352 I CA 0.000 61.280 61.300 -0.034 0.000 1.566 352 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 352 I HN 0.000 nan 8.210 nan 0.000 0.494