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 2b8j_1_B DATA FIRST_RESID 2 DATA SEQUENCE SPSPLNPGTN VARLAEQAPI HWVSVAQIEN SLAGRPPMAV GFDIDDTVLF DATA SEQUENCE SSPGFWRGKK TFSPESEDYL KNPVFWEKMN NGWDEFSIPK EVARQLIDMH DATA SEQUENCE VRRGDAIFFV TGRSPTKTET VSKTLADNFH IPATNMNPVI FAGDKPGQNT DATA SEQUENCE KSQWLQDKNI RIFYGDSDND ITAARDVGAR GIRILRASNS TYKPLPQAGA DATA SEQUENCE FGEEVIVNSE Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.604 174.600 0.006 0.000 1.055 2 S CA 0.000 58.204 58.200 0.007 0.000 1.107 2 S CB 0.000 63.204 63.200 0.007 0.000 0.593 3 P HA 0.234 nan 4.420 nan 0.000 0.265 3 P C -0.913 176.391 177.300 0.006 0.000 1.187 3 P CA -0.186 62.918 63.100 0.006 0.000 0.766 3 P CB 0.448 32.151 31.700 0.005 0.000 0.820 4 S N 2.310 118.013 115.700 0.006 0.000 2.488 4 S HA 0.412 4.870 4.470 -0.020 0.000 0.310 4 S C -2.131 172.473 174.600 0.006 0.000 1.093 4 S CA -1.259 56.945 58.200 0.006 0.000 1.129 4 S CB -0.477 62.728 63.200 0.007 0.000 0.989 4 S HN 0.253 nan 8.310 nan 0.000 0.479 5 P HA 0.156 nan 4.420 nan 0.000 0.272 5 P C 1.073 178.375 177.300 0.004 0.000 1.223 5 P CA -0.720 62.382 63.100 0.004 0.000 0.784 5 P CB 0.529 32.231 31.700 0.004 0.000 0.923 6 L N 1.496 122.721 121.223 0.004 0.000 2.013 6 L HA -0.136 4.191 4.340 -0.020 0.000 0.212 6 L C 0.353 177.224 176.870 0.003 0.000 1.073 6 L CA 1.961 56.803 54.840 0.003 0.000 0.753 6 L CB -0.542 41.519 42.059 0.003 0.000 0.890 6 L HN 0.371 nan 8.230 nan 0.000 0.432 7 N N -0.412 118.289 118.700 0.003 0.000 2.851 7 N HA 0.236 4.964 4.740 -0.020 0.000 0.248 7 N C -1.856 173.656 175.510 0.003 0.000 1.221 7 N CA -0.802 52.249 53.050 0.002 0.000 0.847 7 N CB 1.126 39.614 38.487 0.002 0.000 1.150 7 N HN 0.181 nan 8.380 nan 0.000 0.507 8 P HA -0.001 nan 4.420 nan 0.000 0.217 8 P C 0.876 178.178 177.300 0.004 0.000 1.150 8 P CA 0.831 63.933 63.100 0.004 0.000 0.832 8 P CB 0.342 32.045 31.700 0.005 0.000 0.787 9 G N -1.453 107.349 108.800 0.003 0.000 2.804 9 G HA2 -0.049 3.899 3.960 -0.020 0.000 0.230 9 G HA3 -0.049 3.899 3.960 -0.020 0.000 0.230 9 G C -0.282 174.620 174.900 0.004 0.000 1.386 9 G CA -0.062 45.040 45.100 0.003 0.000 0.875 9 G HN 0.573 nan 8.290 nan 0.000 0.557 10 T N -0.932 113.624 114.554 0.004 0.000 2.671 10 T HA 0.678 5.016 4.350 -0.020 0.000 0.300 10 T C -0.697 174.005 174.700 0.004 0.000 1.238 10 T CA 0.476 62.578 62.100 0.004 0.000 1.020 10 T CB 1.475 70.346 68.868 0.005 0.000 1.503 10 T HN 1.985 nan 8.240 nan 0.000 0.497 11 N N -0.788 117.915 118.700 0.005 0.000 2.610 11 N HA 0.437 5.164 4.740 -0.020 0.000 0.264 11 N C 0.158 175.671 175.510 0.005 0.000 1.348 11 N CA -0.687 52.366 53.050 0.004 0.000 0.819 11 N CB 1.149 39.639 38.487 0.005 0.000 1.521 11 N HN 0.293 nan 8.380 nan 0.000 0.497 12 V N -0.031 119.886 119.914 0.005 0.000 2.970 12 V HA 0.059 4.167 4.120 -0.020 0.000 0.260 12 V C 1.944 178.041 176.094 0.007 0.000 1.100 12 V CA 1.962 64.265 62.300 0.005 0.000 1.122 12 V CB -1.141 30.684 31.823 0.004 0.000 0.721 12 V HN 0.840 nan 8.190 nan 0.000 0.483 13 A N 0.628 123.453 122.820 0.007 0.000 1.873 13 A HA -0.186 4.122 4.320 -0.020 0.000 0.215 13 A C 2.279 179.869 177.584 0.011 0.000 1.186 13 A CA 1.740 53.782 52.037 0.009 0.000 0.616 13 A CB -0.477 18.528 19.000 0.008 0.000 0.823 13 A HN 0.581 nan 8.150 nan 0.000 0.442 14 R N -0.415 120.091 120.500 0.010 0.000 2.092 14 R HA 0.008 4.336 4.340 -0.020 0.000 0.231 14 R C 2.013 178.321 176.300 0.013 0.000 1.119 14 R CA 1.269 57.376 56.100 0.012 0.000 0.970 14 R CB -0.578 29.729 30.300 0.011 0.000 0.864 14 R HN 0.475 nan 8.270 nan 0.000 0.440 15 L N 0.402 121.631 121.223 0.010 0.000 2.046 15 L HA -0.111 4.217 4.340 -0.020 0.000 0.208 15 L C 2.398 179.274 176.870 0.010 0.000 1.077 15 L CA 1.300 56.145 54.840 0.008 0.000 0.747 15 L CB -0.390 41.672 42.059 0.005 0.000 0.896 15 L HN 0.227 nan 8.230 nan 0.000 0.432 16 A N -1.139 121.688 122.820 0.011 0.000 2.251 16 A HA -0.010 4.297 4.320 -0.020 0.000 0.209 16 A C 0.930 178.526 177.584 0.021 0.000 1.187 16 A CA -0.195 51.850 52.037 0.013 0.000 0.823 16 A CB -0.357 18.650 19.000 0.011 0.000 0.846 16 A HN 0.334 nan 8.150 nan 0.000 0.486 17 E N 1.069 121.284 120.200 0.023 0.000 2.415 17 E HA 0.109 4.446 4.350 -0.020 0.000 0.263 17 E C -0.615 176.013 176.600 0.046 0.000 0.995 17 E CA 0.129 56.547 56.400 0.031 0.000 0.915 17 E CB 0.295 30.011 29.700 0.027 0.000 0.951 17 E HN 0.291 nan 8.360 nan 0.000 0.449 18 Q N 1.555 121.389 119.800 0.057 0.000 2.353 18 Q HA 0.444 4.771 4.340 -0.020 0.000 0.268 18 Q C -0.865 175.188 176.000 0.088 0.000 1.045 18 Q CA -0.726 55.133 55.803 0.093 0.000 0.811 18 Q CB 2.059 30.861 28.738 0.106 0.000 1.305 18 Q HN 0.625 nan 8.270 nan 0.000 0.447 19 A N 3.726 126.612 122.820 0.110 0.000 2.407 19 A HA 0.472 4.780 4.320 -0.020 0.000 0.248 19 A C -1.862 175.756 177.584 0.055 0.000 1.082 19 A CA -0.961 51.115 52.037 0.065 0.000 0.785 19 A CB -0.270 18.759 19.000 0.048 0.000 1.020 19 A HN 0.436 nan 8.150 nan 0.000 0.489 20 P HA 0.369 nan 4.420 nan 0.000 0.247 20 P C -1.006 176.250 177.300 -0.073 0.000 1.756 20 P CA 0.436 63.530 63.100 -0.011 0.000 1.117 20 P CB -0.221 31.470 31.700 -0.015 0.000 1.869 21 I N 1.564 122.059 120.570 -0.125 0.000 2.474 21 I HA 0.219 4.377 4.170 -0.020 0.000 0.294 21 I C 0.830 176.799 176.117 -0.247 0.000 1.005 21 I CA -1.012 60.085 61.300 -0.339 0.000 1.113 21 I CB 1.886 39.410 38.000 -0.794 0.000 1.289 21 I HN 0.295 nan 8.210 nan 0.000 0.436 22 H N 5.973 124.877 119.070 -0.276 0.000 3.092 22 H HA 0.126 4.668 4.556 -0.024 0.000 0.263 22 H C -1.040 174.212 175.328 -0.127 0.000 1.611 22 H CA -0.635 55.339 56.048 -0.124 0.000 1.457 22 H CB 0.202 29.923 29.762 -0.069 0.000 1.731 22 H HN 0.469 nan 8.280 nan 0.000 0.532 23 W N 4.950 126.362 121.300 0.187 0.000 2.216 23 W HA 0.260 4.927 4.660 0.012 0.000 0.326 23 W C -0.124 176.453 176.519 0.097 0.000 1.319 23 W CA -0.442 56.959 57.345 0.093 0.000 1.213 23 W CB 0.757 30.257 29.460 0.067 0.000 1.171 23 W HN 0.254 nan 8.180 nan 0.000 0.557 24 V N 0.359 120.447 119.914 0.289 0.000 3.102 24 V HA 0.819 4.927 4.120 -0.020 0.000 0.312 24 V C -0.203 175.975 176.094 0.141 0.000 1.135 24 V CA -1.130 61.266 62.300 0.161 0.000 1.022 24 V CB 1.423 33.263 31.823 0.028 0.000 1.056 24 V HN 0.519 nan 8.190 nan 0.000 0.436 25 S N 0.440 116.194 115.700 0.091 0.000 2.664 25 S HA 0.611 5.069 4.470 -0.020 0.000 0.304 25 S C 0.725 175.351 174.600 0.043 0.000 1.099 25 S CA -0.098 58.136 58.200 0.055 0.000 1.003 25 S CB 1.489 64.711 63.200 0.038 0.000 1.092 25 S HN 1.015 nan 8.310 nan 0.000 0.525 26 V N 1.514 121.440 119.914 0.020 0.000 2.392 26 V HA -0.158 3.950 4.120 -0.020 0.000 0.249 26 V C 2.991 179.088 176.094 0.004 0.000 1.059 26 V CA 2.413 64.717 62.300 0.006 0.000 1.051 26 V CB -1.737 30.075 31.823 -0.018 0.000 0.658 26 V HN 1.010 nan 8.190 nan 0.000 0.455 27 A N -0.617 122.208 122.820 0.009 0.000 1.908 27 A HA -0.315 3.993 4.320 -0.020 0.000 0.218 27 A C 2.189 179.783 177.584 0.018 0.000 1.181 27 A CA 2.150 54.192 52.037 0.009 0.000 0.627 27 A CB -0.453 18.555 19.000 0.012 0.000 0.818 27 A HN 0.650 nan 8.150 nan 0.000 0.445 28 Q N -0.626 119.193 119.800 0.032 0.000 2.083 28 Q HA -0.020 4.308 4.340 -0.020 0.000 0.198 28 Q C 2.030 178.054 176.000 0.039 0.000 0.969 28 Q CA 1.313 57.142 55.803 0.043 0.000 0.838 28 Q CB -0.297 28.480 28.738 0.064 0.000 0.900 28 Q HN 0.741 nan 8.270 nan 0.000 0.436 29 I N 0.998 121.592 120.570 0.040 0.000 2.163 29 I HA -0.315 3.842 4.170 -0.020 0.000 0.243 29 I C 2.535 178.667 176.117 0.025 0.000 1.085 29 I CA 1.417 62.745 61.300 0.047 0.000 1.347 29 I CB -0.351 37.704 38.000 0.092 0.000 1.044 29 I HN 0.309 nan 8.210 nan 0.000 0.408 30 E N 1.271 121.468 120.200 -0.005 0.000 2.085 30 E HA -0.301 4.037 4.350 -0.020 0.000 0.194 30 E C 2.076 178.674 176.600 -0.002 0.000 0.994 30 E CA 1.489 57.872 56.400 -0.029 0.000 0.801 30 E CB -0.198 29.475 29.700 -0.045 0.000 0.743 30 E HN 0.441 nan 8.360 nan 0.000 0.453 31 N N 0.262 118.968 118.700 0.010 0.000 2.149 31 N HA -0.172 4.555 4.740 -0.020 0.000 0.188 31 N C 1.966 177.490 175.510 0.023 0.000 1.019 31 N CA 1.729 54.789 53.050 0.017 0.000 0.857 31 N CB -0.110 38.391 38.487 0.023 0.000 0.997 31 N HN 0.206 nan 8.380 nan 0.000 0.426 32 S N 0.172 115.889 115.700 0.029 0.000 2.474 32 S HA -0.013 4.445 4.470 -0.020 0.000 0.235 32 S C 1.935 176.553 174.600 0.030 0.000 0.997 32 S CA 0.456 58.676 58.200 0.032 0.000 0.949 32 S CB -0.271 62.951 63.200 0.037 0.000 0.766 32 S HN 0.347 nan 8.310 nan 0.000 0.517 33 L N 0.958 122.199 121.223 0.029 0.000 2.585 33 L HA 0.394 4.722 4.340 -0.020 0.000 0.226 33 L C 1.286 178.173 176.870 0.028 0.000 1.113 33 L CA -0.048 54.813 54.840 0.035 0.000 0.876 33 L CB -0.497 41.590 42.059 0.047 0.000 1.072 33 L HN 0.310 nan 8.230 nan 0.000 0.468 34 A N 0.717 123.550 122.820 0.021 0.000 2.553 34 A HA 0.340 4.647 4.320 -0.020 0.000 0.258 34 A C 1.445 179.041 177.584 0.020 0.000 1.069 34 A CA 0.938 52.986 52.037 0.018 0.000 0.767 34 A CB -0.504 18.506 19.000 0.016 0.000 0.997 34 A HN 0.616 nan 8.150 nan 0.000 0.512 35 G N 2.479 111.292 108.800 0.021 0.000 2.217 35 G HA2 -0.237 3.711 3.960 -0.020 0.000 0.246 35 G HA3 -0.237 3.711 3.960 -0.020 0.000 0.246 35 G C 0.415 175.330 174.900 0.023 0.000 0.990 35 G CA 0.269 45.382 45.100 0.020 0.000 0.627 35 G HN 0.907 nan 8.290 nan 0.000 0.522 36 R N 1.844 122.360 120.500 0.028 0.000 2.347 36 R HA 0.363 4.690 4.340 -0.020 0.000 0.304 36 R C -2.002 174.320 176.300 0.038 0.000 1.072 36 R CA -1.185 54.934 56.100 0.032 0.000 0.980 36 R CB 0.400 30.722 30.300 0.037 0.000 0.986 36 R HN 0.220 nan 8.270 nan 0.000 0.448 37 P HA 0.016 nan 4.420 nan 0.000 0.267 37 P C -2.412 174.918 177.300 0.050 0.000 1.201 37 P CA -1.048 62.074 63.100 0.038 0.000 0.775 37 P CB -0.330 31.389 31.700 0.031 0.000 0.854 38 P HA -0.016 nan 4.420 nan 0.000 0.261 38 P C -0.052 177.290 177.300 0.069 0.000 1.165 38 P CA 1.104 64.245 63.100 0.068 0.000 0.759 38 P CB 0.001 31.737 31.700 0.060 0.000 0.772 39 M N 1.082 120.732 119.600 0.083 0.000 2.667 39 M HA 0.814 5.282 4.480 -0.020 0.000 0.286 39 M C -1.237 175.118 176.300 0.093 0.000 1.270 39 M CA -1.402 53.942 55.300 0.073 0.000 0.826 39 M CB 2.158 34.791 32.600 0.055 0.000 1.743 39 M HN 0.155 nan 8.290 nan 0.000 0.460 40 A N 1.657 124.538 122.820 0.102 0.000 2.366 40 A HA 0.668 4.976 4.320 -0.020 0.000 0.272 40 A C -0.201 177.428 177.584 0.076 0.000 1.135 40 A CA -0.512 51.630 52.037 0.174 0.000 0.804 40 A CB 0.219 19.363 19.000 0.240 0.000 1.064 40 A HN 1.231 nan 8.150 nan 0.000 0.499 41 V N 0.338 120.295 119.914 0.071 0.000 2.914 41 V HA 0.996 5.103 4.120 -0.020 0.000 0.314 41 V C 0.124 176.225 176.094 0.011 0.000 1.084 41 V CA -0.016 62.224 62.300 -0.100 0.000 0.963 41 V CB 1.577 33.147 31.823 -0.422 0.000 1.025 41 V HN 1.367 nan 8.190 nan 0.000 0.432 42 G N 1.693 110.463 108.800 -0.050 0.000 2.481 42 G HA2 0.791 4.739 3.960 -0.020 0.000 0.315 42 G HA3 0.791 4.739 3.960 -0.020 0.000 0.315 42 G C -1.778 172.898 174.900 -0.373 0.000 1.231 42 G CA -0.747 44.434 45.100 0.134 0.000 0.968 42 G HN 0.667 nan 8.290 nan 0.000 0.482 43 F N 0.050 119.830 119.950 -0.283 0.000 2.547 43 F HA 0.311 4.824 4.527 -0.022 0.000 0.316 43 F C 0.197 175.866 175.800 -0.218 0.000 1.121 43 F CA -0.795 56.967 58.000 -0.397 0.000 0.911 43 F CB 2.444 41.298 39.000 -0.243 0.000 1.179 43 F HN 0.523 nan 8.300 nan 0.000 0.443 44 D N 1.936 122.185 120.400 -0.253 0.000 2.362 44 D HA 0.119 4.747 4.640 -0.020 0.000 0.238 44 D C 0.717 177.167 176.300 0.250 0.000 1.212 44 D CA 0.511 54.582 54.000 0.118 0.000 0.902 44 D CB 0.842 41.679 40.800 0.061 0.000 1.180 44 D HN 0.482 nan 8.370 nan 0.000 0.445 45 I N 0.008 120.721 120.570 0.238 0.000 2.681 45 I HA 0.024 4.182 4.170 -0.020 0.000 0.247 45 I C 0.353 176.590 176.117 0.202 0.000 1.091 45 I CA -0.006 61.424 61.300 0.216 0.000 1.442 45 I CB -0.106 37.986 38.000 0.152 0.000 1.219 45 I HN 0.315 nan 8.210 nan 0.000 0.451 46 D N 2.710 123.229 120.400 0.199 0.000 2.371 46 D HA 0.003 4.630 4.640 -0.020 0.000 0.256 46 D C -0.185 176.218 176.300 0.172 0.000 1.193 46 D CA 0.639 54.746 54.000 0.180 0.000 0.881 46 D CB 0.880 41.756 40.800 0.128 0.000 1.143 46 D HN 0.213 nan 8.370 nan 0.000 0.473 47 D N 1.360 121.870 120.400 0.183 0.000 3.076 47 D HA -0.153 4.475 4.640 -0.020 0.000 0.218 47 D C 0.842 177.253 176.300 0.185 0.000 1.156 47 D CA 1.222 55.347 54.000 0.209 0.000 0.921 47 D CB -0.867 40.048 40.800 0.191 0.000 1.113 47 D HN 0.406 nan 8.370 nan 0.000 0.418 48 T N -1.709 112.952 114.554 0.180 0.000 3.138 48 T HA 0.128 4.465 4.350 -0.020 0.000 0.245 48 T C 1.874 176.666 174.700 0.154 0.000 0.982 48 T CA 1.016 63.210 62.100 0.157 0.000 1.134 48 T CB 0.668 69.626 68.868 0.150 0.000 1.032 48 T HN 0.148 nan 8.240 nan 0.000 0.442 49 V N -1.320 118.693 119.914 0.165 0.000 3.359 49 V HA 0.545 4.653 4.120 -0.020 0.000 0.245 49 V C 0.152 176.434 176.094 0.313 0.000 1.247 49 V CA -0.068 62.301 62.300 0.115 0.000 1.145 49 V CB -0.104 31.645 31.823 -0.124 0.000 0.906 49 V HN 0.206 nan 8.190 nan 0.000 0.464 50 L N 1.046 122.436 121.223 0.278 0.000 2.333 50 L HA 0.524 4.852 4.340 -0.020 0.000 0.280 50 L C -0.787 176.265 176.870 0.304 0.000 1.004 50 L CA -0.738 54.279 54.840 0.295 0.000 0.820 50 L CB 2.059 44.265 42.059 0.245 0.000 1.247 50 L HN 0.235 nan 8.230 nan 0.000 0.416 51 F N 2.858 122.923 119.950 0.191 0.000 2.541 51 F HA 0.092 4.608 4.527 -0.018 0.000 0.347 51 F C 1.222 177.156 175.800 0.224 0.000 1.242 51 F CA -0.276 57.835 58.000 0.185 0.000 1.123 51 F CB 0.507 39.600 39.000 0.155 0.000 1.354 51 F HN 0.529 nan 8.300 nan 0.000 0.621 52 S N 0.610 116.278 115.700 -0.054 0.000 2.540 52 S HA 0.014 4.472 4.470 -0.020 0.000 0.218 52 S C 1.796 176.495 174.600 0.165 0.000 0.977 52 S CA 0.225 58.523 58.200 0.163 0.000 0.918 52 S CB -0.030 63.410 63.200 0.400 0.000 0.806 52 S HN 0.490 nan 8.310 nan 0.000 0.496 53 S N 3.546 119.049 115.700 -0.329 0.000 2.402 53 S HA -0.002 4.455 4.470 -0.020 0.000 0.233 53 S C -0.834 173.827 174.600 0.102 0.000 1.030 53 S CA 1.414 59.526 58.200 -0.146 0.000 1.003 53 S CB -1.202 61.696 63.200 -0.503 0.000 0.813 53 S HN 0.499 nan 8.310 nan 0.000 0.477 54 P HA -0.094 nan 4.420 nan 0.000 0.214 54 P C 1.741 179.109 177.300 0.114 0.000 1.163 54 P CA 1.425 64.612 63.100 0.145 0.000 0.889 54 P CB -0.441 31.363 31.700 0.174 0.000 0.790 55 G N -1.598 107.299 108.800 0.160 0.000 2.418 55 G HA2 -0.240 3.707 3.960 -0.020 0.000 0.217 55 G HA3 -0.240 3.707 3.960 -0.020 0.000 0.217 55 G C 1.268 176.350 174.900 0.304 0.000 1.158 55 G CA 0.429 45.629 45.100 0.167 0.000 0.771 55 G HN 0.172 nan 8.290 nan 0.000 0.545 56 F N -0.515 119.651 119.950 0.360 0.000 2.134 56 F HA 0.022 4.538 4.527 -0.019 0.000 0.299 56 F C 2.458 178.287 175.800 0.048 0.000 1.097 56 F CA 1.076 59.282 58.000 0.343 0.000 1.264 56 F CB -0.308 38.885 39.000 0.322 0.000 1.001 56 F HN 0.243 nan 8.300 nan 0.000 0.479 57 W N 1.834 123.174 121.300 0.066 0.000 2.333 57 W HA -0.323 4.327 4.660 -0.017 0.000 0.316 57 W C 2.606 178.996 176.519 -0.216 0.000 1.215 57 W CA 1.943 59.229 57.345 -0.099 0.000 1.278 57 W CB -0.547 28.875 29.460 -0.063 0.000 1.154 57 W HN 0.001 nan 8.180 nan 0.000 0.486 58 R N 0.786 121.130 120.500 -0.259 0.000 2.096 58 R HA -0.143 4.185 4.340 -0.020 0.000 0.240 58 R C 2.538 178.620 176.300 -0.364 0.000 1.139 58 R CA 2.768 58.569 56.100 -0.499 0.000 0.952 58 R CB -1.358 28.475 30.300 -0.778 0.000 0.854 58 R HN 0.210 nan 8.270 nan 0.000 0.436 59 G N 0.752 109.527 108.800 -0.042 0.000 2.421 59 G HA2 -0.277 3.670 3.960 -0.020 0.000 0.216 59 G HA3 -0.277 3.670 3.960 -0.020 0.000 0.216 59 G C 1.367 175.929 174.900 -0.562 0.000 1.171 59 G CA 0.751 45.948 45.100 0.162 0.000 0.775 59 G HN 0.287 nan 8.290 nan 0.000 0.543 60 K N 0.710 120.327 120.400 -1.304 0.000 2.009 60 K HA -0.155 4.152 4.320 -0.020 0.000 0.210 60 K C 2.466 178.638 176.600 -0.713 0.000 1.049 60 K CA 1.827 57.324 56.287 -1.317 0.000 0.929 60 K CB -0.269 31.554 32.500 -1.129 0.000 0.714 60 K HN 0.182 nan 8.250 nan 0.000 0.440 61 K N 0.210 120.121 120.400 -0.815 0.000 2.103 61 K HA -0.079 4.229 4.320 -0.020 0.000 0.207 61 K C 1.885 178.192 176.600 -0.487 0.000 1.048 61 K CA 2.068 57.926 56.287 -0.714 0.000 0.930 61 K CB -0.316 31.610 32.500 -0.956 0.000 0.716 61 K HN 0.208 nan 8.250 nan 0.000 0.444 62 T N -0.754 113.508 114.554 -0.487 0.000 2.851 62 T HA 0.028 4.366 4.350 -0.020 0.000 0.262 62 T C 1.110 175.451 174.700 -0.598 0.000 1.043 62 T CA 1.184 62.946 62.100 -0.563 0.000 1.140 62 T CB -0.166 68.263 68.868 -0.732 0.000 0.872 62 T HN 0.107 nan 8.240 nan 0.000 0.446 63 F N 1.178 121.030 119.950 -0.162 0.000 2.694 63 F HA 0.307 4.821 4.527 -0.021 0.000 0.292 63 F C 1.201 176.954 175.800 -0.077 0.000 1.121 63 F CA -0.331 57.618 58.000 -0.085 0.000 1.352 63 F CB 0.609 39.592 39.000 -0.029 0.000 1.107 63 F HN 0.075 nan 8.300 nan 0.000 0.597 64 S N -1.591 114.115 115.700 0.010 0.000 2.730 64 S HA 0.284 4.742 4.470 -0.020 0.000 0.150 64 S C -2.554 172.003 174.600 -0.072 0.000 1.139 64 S CA -0.793 57.416 58.200 0.014 0.000 1.155 64 S CB 0.234 63.505 63.200 0.118 0.000 1.682 64 S HN -0.184 nan 8.310 nan 0.000 0.452 65 P HA -0.061 nan 4.420 nan 0.000 0.222 65 P C 0.719 177.963 177.300 -0.094 0.000 1.142 65 P CA 1.423 64.422 63.100 -0.169 0.000 0.788 65 P CB 0.101 31.708 31.700 -0.155 0.000 0.767 66 E N -1.902 118.277 120.200 -0.036 0.000 2.465 66 E HA 0.074 4.412 4.350 -0.020 0.000 0.209 66 E C 0.837 177.457 176.600 0.033 0.000 0.951 66 E CA 0.084 56.485 56.400 0.001 0.000 0.997 66 E CB 0.294 29.997 29.700 0.004 0.000 1.025 66 E HN 0.233 nan 8.360 nan 0.000 0.500 67 S N -0.606 115.123 115.700 0.047 0.000 2.823 67 S HA 0.426 4.884 4.470 -0.020 0.000 0.316 67 S C 0.288 174.972 174.600 0.139 0.000 1.116 67 S CA -0.856 57.390 58.200 0.077 0.000 0.911 67 S CB 0.974 64.211 63.200 0.062 0.000 1.276 67 S HN -0.052 nan 8.310 nan 0.000 0.565 68 E N 0.051 120.325 120.200 0.123 0.000 2.585 68 E HA 0.184 4.521 4.350 -0.020 0.000 0.206 68 E C -0.281 176.307 176.600 -0.021 0.000 1.007 68 E CA -0.143 56.326 56.400 0.115 0.000 1.028 68 E CB 0.086 29.811 29.700 0.042 0.000 1.087 68 E HN 0.446 nan 8.360 nan 0.000 0.455 69 D N 0.136 120.574 120.400 0.064 0.000 2.219 69 D HA -0.189 4.439 4.640 -0.020 0.000 0.205 69 D C 1.692 177.976 176.300 -0.026 0.000 0.970 69 D CA 0.877 54.890 54.000 0.021 0.000 0.851 69 D CB -0.185 40.647 40.800 0.053 0.000 0.943 69 D HN 0.516 nan 8.370 nan 0.000 0.488 70 Y N 0.405 120.618 120.300 -0.146 0.000 2.256 70 Y HA -0.104 4.433 4.550 -0.021 0.000 0.288 70 Y C 1.876 177.522 175.900 -0.423 0.000 1.155 70 Y CA 0.760 58.662 58.100 -0.330 0.000 1.203 70 Y CB -0.881 37.288 38.460 -0.484 0.000 0.980 70 Y HN -0.090 nan 8.280 nan 0.000 0.530 71 L N 1.487 122.149 121.223 -0.935 0.000 2.549 71 L HA -0.090 4.238 4.340 -0.020 0.000 0.229 71 L C 1.240 178.224 176.870 0.190 0.000 1.158 71 L CA 1.270 55.819 54.840 -0.486 0.000 0.842 71 L CB -0.389 41.423 42.059 -0.412 0.000 0.952 71 L HN 0.440 nan 8.230 nan 0.000 0.452 72 K N -1.585 118.870 120.400 0.092 0.000 2.676 72 K HA 0.186 4.494 4.320 -0.020 0.000 0.205 72 K C -0.059 176.633 176.600 0.154 0.000 1.084 72 K CA -0.270 56.142 56.287 0.209 0.000 1.057 72 K CB 0.156 32.719 32.500 0.106 0.000 0.791 72 K HN -0.080 nan 8.250 nan 0.000 0.484 73 N N 3.002 121.758 118.700 0.094 0.000 2.457 73 N HA 0.169 4.897 4.740 -0.020 0.000 0.250 73 N C -1.767 173.758 175.510 0.024 0.000 0.982 73 N CA -2.122 50.920 53.050 -0.013 0.000 0.941 73 N CB 1.584 39.968 38.487 -0.172 0.000 1.120 73 N HN -0.100 nan 8.380 nan 0.000 0.505 74 P HA -0.149 nan 4.420 nan 0.000 0.217 74 P C 1.351 178.596 177.300 -0.092 0.000 1.148 74 P CA 0.844 63.981 63.100 0.062 0.000 0.828 74 P CB 0.507 32.214 31.700 0.011 0.000 0.783 75 V N -0.279 119.503 119.914 -0.221 0.000 2.343 75 V HA -0.231 3.877 4.120 -0.020 0.000 0.247 75 V C 2.421 178.178 176.094 -0.562 0.000 1.051 75 V CA 1.829 63.933 62.300 -0.327 0.000 1.036 75 V CB -1.547 30.106 31.823 -0.282 0.000 0.654 75 V HN -0.015 nan 8.190 nan 0.000 0.451 76 F N 0.257 119.577 119.950 -1.049 0.000 2.069 76 F HA -0.218 4.297 4.527 -0.021 0.000 0.298 76 F C 2.061 177.432 175.800 -0.714 0.000 1.113 76 F CA 1.575 58.965 58.000 -1.017 0.000 1.214 76 F CB -0.632 37.791 39.000 -0.962 0.000 0.978 76 F HN 0.170 nan 8.300 nan 0.000 0.474 77 W N 0.907 121.815 121.300 -0.655 0.000 2.363 77 W HA -0.156 4.491 4.660 -0.022 0.000 0.296 77 W C 2.439 178.618 176.519 -0.566 0.000 1.212 77 W CA 0.916 57.872 57.345 -0.648 0.000 1.260 77 W CB -0.409 28.872 29.460 -0.299 0.000 1.131 77 W HN -0.033 nan 8.180 nan 0.000 0.530 78 E N 0.572 120.614 120.200 -0.263 0.000 2.118 78 E HA -0.174 4.164 4.350 -0.020 0.000 0.195 78 E C 1.945 178.303 176.600 -0.403 0.000 0.992 78 E CA 1.171 57.412 56.400 -0.264 0.000 0.804 78 E CB -0.277 29.298 29.700 -0.208 0.000 0.741 78 E HN 0.213 nan 8.360 nan 0.000 0.458 79 K N 0.103 120.102 120.400 -0.667 0.000 2.044 79 K HA 0.003 4.311 4.320 -0.020 0.000 0.204 79 K C 2.074 178.000 176.600 -1.124 0.000 1.049 79 K CA 0.520 56.175 56.287 -1.054 0.000 0.945 79 K CB -0.465 31.080 32.500 -1.591 0.000 0.724 79 K HN 0.092 nan 8.250 nan 0.000 0.440 80 M N 1.966 120.919 119.600 -1.078 0.000 2.117 80 M HA -0.096 4.372 4.480 -0.020 0.000 0.262 80 M C 0.859 177.029 176.300 -0.218 0.000 1.065 80 M CA 1.634 56.538 55.300 -0.660 0.000 1.114 80 M CB -0.296 31.610 32.600 -1.157 0.000 1.361 80 M HN 0.018 nan 8.290 nan 0.000 0.408 81 N N -0.097 118.502 118.700 -0.168 0.000 2.398 81 N HA 0.067 4.794 4.740 -0.020 0.000 0.188 81 N C -0.075 175.418 175.510 -0.029 0.000 1.122 81 N CA 0.393 53.445 53.050 0.004 0.000 0.866 81 N CB -0.101 38.412 38.487 0.043 0.000 0.970 81 N HN 0.449 nan 8.380 nan 0.000 0.462 82 N N -0.521 118.115 118.700 -0.106 0.000 2.433 82 N HA 0.239 4.967 4.740 -0.020 0.000 0.270 82 N C 0.563 176.056 175.510 -0.029 0.000 1.354 82 N CA 0.148 53.155 53.050 -0.072 0.000 0.889 82 N CB 1.670 40.094 38.487 -0.106 0.000 1.285 82 N HN 0.254 nan 8.380 nan 0.000 0.503 83 G N -0.558 108.266 108.800 0.041 0.000 3.246 83 G HA2 -0.141 3.807 3.960 -0.020 0.000 0.218 83 G HA3 -0.141 3.807 3.960 -0.020 0.000 0.218 83 G C 0.430 175.550 174.900 0.367 0.000 0.978 83 G CA -0.451 44.743 45.100 0.157 0.000 0.825 83 G HN 0.188 nan 8.290 nan 0.000 0.546 84 W N 2.375 123.733 121.300 0.097 0.000 2.595 84 W HA 0.248 4.896 4.660 -0.020 0.000 0.257 84 W C 1.441 178.098 176.519 0.229 0.000 1.267 84 W CA 0.826 58.276 57.345 0.176 0.000 1.300 84 W CB -0.119 29.356 29.460 0.026 0.000 1.120 84 W HN 0.203 nan 8.180 nan 0.000 0.618 85 D N 0.188 120.798 120.400 0.349 0.000 2.378 85 D HA -0.119 4.509 4.640 -0.020 0.000 0.222 85 D C 1.539 177.936 176.300 0.163 0.000 0.980 85 D CA 0.778 54.924 54.000 0.244 0.000 0.907 85 D CB 0.024 40.925 40.800 0.168 0.000 0.899 85 D HN 0.167 nan 8.370 nan 0.000 0.527 86 E N -0.125 120.159 120.200 0.140 0.000 2.265 86 E HA -0.124 4.214 4.350 -0.020 0.000 0.196 86 E C 1.330 177.798 176.600 -0.219 0.000 0.996 86 E CA 0.487 56.843 56.400 -0.072 0.000 0.832 86 E CB -0.269 29.329 29.700 -0.171 0.000 0.756 86 E HN 0.462 nan 8.360 nan 0.000 0.491 87 F N 0.284 120.277 119.950 0.070 0.000 2.727 87 F HA 0.140 4.654 4.527 -0.022 0.000 0.302 87 F C 0.937 176.800 175.800 0.105 0.000 1.097 87 F CA -0.138 57.898 58.000 0.060 0.000 1.330 87 F CB 0.390 39.397 39.000 0.013 0.000 1.084 87 F HN -0.316 nan 8.300 nan 0.000 0.578 88 S N 1.091 116.941 115.700 0.250 0.000 2.565 88 S HA 0.394 4.852 4.470 -0.020 0.000 0.276 88 S C -0.014 174.705 174.600 0.198 0.000 1.326 88 S CA -0.303 58.041 58.200 0.240 0.000 1.045 88 S CB 0.744 64.076 63.200 0.220 0.000 0.918 88 S HN 0.020 nan 8.310 nan 0.000 0.505 89 I N 4.721 125.461 120.570 0.284 0.000 2.307 89 I HA 0.283 4.441 4.170 -0.020 0.000 0.289 89 I C -2.308 173.940 176.117 0.219 0.000 1.021 89 I CA -2.382 59.051 61.300 0.221 0.000 1.224 89 I CB 1.206 39.347 38.000 0.235 0.000 1.376 89 I HN 0.327 nan 8.210 nan 0.000 0.470 90 P HA 0.058 nan 4.420 nan 0.000 0.266 90 P C -0.948 176.493 177.300 0.235 0.000 1.195 90 P CA -0.184 63.002 63.100 0.143 0.000 0.768 90 P CB 0.424 31.993 31.700 -0.218 0.000 0.838 91 K N 2.668 123.276 120.400 0.346 0.000 2.201 91 K HA 0.124 4.431 4.320 -0.020 0.000 0.278 91 K C 1.095 177.847 176.600 0.253 0.000 1.027 91 K CA -0.266 56.176 56.287 0.258 0.000 0.909 91 K CB 0.925 33.549 32.500 0.205 0.000 1.062 91 K HN 0.441 nan 8.250 nan 0.000 0.465 92 E N 1.189 121.513 120.200 0.206 0.000 2.118 92 E HA -0.203 4.135 4.350 -0.020 0.000 0.195 92 E C 1.729 178.387 176.600 0.096 0.000 0.992 92 E CA 0.957 57.465 56.400 0.179 0.000 0.804 92 E CB 0.064 29.903 29.700 0.231 0.000 0.741 92 E HN 0.414 nan 8.360 nan 0.000 0.458 93 V N 1.102 121.028 119.914 0.020 0.000 2.407 93 V HA -0.263 3.845 4.120 -0.020 0.000 0.248 93 V C 2.133 178.206 176.094 -0.035 0.000 1.055 93 V CA 2.114 64.392 62.300 -0.037 0.000 1.049 93 V CB -0.304 31.470 31.823 -0.081 0.000 0.662 93 V HN 0.327 nan 8.190 nan 0.000 0.455 94 A N 0.061 122.864 122.820 -0.029 0.000 1.898 94 A HA -0.173 4.135 4.320 -0.020 0.000 0.216 94 A C 2.258 179.706 177.584 -0.225 0.000 1.181 94 A CA 1.638 53.547 52.037 -0.213 0.000 0.620 94 A CB -0.554 18.216 19.000 -0.382 0.000 0.819 94 A HN 0.604 nan 8.150 nan 0.000 0.442 95 R N -0.470 120.084 120.500 0.089 0.000 2.083 95 R HA -0.201 4.127 4.340 -0.020 0.000 0.237 95 R C 2.456 178.807 176.300 0.086 0.000 1.137 95 R CA 1.895 58.130 56.100 0.225 0.000 0.951 95 R CB -0.431 30.037 30.300 0.279 0.000 0.851 95 R HN 0.683 nan 8.270 nan 0.000 0.434 96 Q N 0.543 120.371 119.800 0.045 0.000 2.046 96 Q HA -0.095 4.233 4.340 -0.020 0.000 0.200 96 Q C 2.327 178.320 176.000 -0.012 0.000 0.975 96 Q CA 1.213 57.027 55.803 0.018 0.000 0.836 96 Q CB -0.118 28.624 28.738 0.007 0.000 0.896 96 Q HN 0.321 nan 8.270 nan 0.000 0.428 97 L N 0.230 121.429 121.223 -0.040 0.000 2.012 97 L HA -0.233 4.095 4.340 -0.020 0.000 0.210 97 L C 2.320 179.256 176.870 0.111 0.000 1.073 97 L CA 1.185 56.019 54.840 -0.009 0.000 0.748 97 L CB -0.383 41.635 42.059 -0.069 0.000 0.891 97 L HN 0.279 nan 8.230 nan 0.000 0.431 98 I N -0.645 119.916 120.570 -0.016 0.000 2.233 98 I HA -0.247 3.911 4.170 -0.020 0.000 0.243 98 I C 2.107 178.257 176.117 0.056 0.000 1.093 98 I CA 0.943 62.220 61.300 -0.038 0.000 1.380 98 I CB -0.402 37.420 38.000 -0.297 0.000 1.067 98 I HN 0.231 nan 8.210 nan 0.000 0.413 99 D N 1.102 121.533 120.400 0.051 0.000 2.116 99 D HA -0.247 4.381 4.640 -0.020 0.000 0.193 99 D C 2.084 178.406 176.300 0.037 0.000 0.998 99 D CA 1.867 55.905 54.000 0.063 0.000 0.836 99 D CB -0.294 40.544 40.800 0.063 0.000 0.951 99 D HN 0.391 nan 8.370 nan 0.000 0.449 100 M N -0.636 118.962 119.600 -0.004 0.000 2.254 100 M HA -0.039 4.429 4.480 -0.020 0.000 0.265 100 M C 1.691 177.939 176.300 -0.087 0.000 1.066 100 M CA 1.601 56.862 55.300 -0.064 0.000 1.123 100 M CB -0.590 31.939 32.600 -0.119 0.000 1.388 100 M HN -0.029 nan 8.290 nan 0.000 0.425 101 H N 0.291 119.408 119.070 0.077 0.000 2.389 101 H HA 0.037 4.581 4.556 -0.021 0.000 0.299 101 H C 2.340 177.710 175.328 0.070 0.000 1.081 101 H CA 1.934 58.039 56.048 0.095 0.000 1.345 101 H CB -0.353 29.506 29.762 0.162 0.000 1.393 101 H HN 0.369 nan 8.280 nan 0.000 0.520 102 V N 1.176 121.183 119.914 0.156 0.000 2.295 102 V HA -0.230 3.878 4.120 -0.020 0.000 0.246 102 V C 2.705 178.844 176.094 0.074 0.000 1.049 102 V CA 1.759 64.120 62.300 0.102 0.000 1.024 102 V CB -0.488 31.387 31.823 0.086 0.000 0.648 102 V HN 0.312 nan 8.190 nan 0.000 0.447 103 R N 0.123 120.656 120.500 0.055 0.000 2.127 103 R HA -0.175 4.152 4.340 -0.020 0.000 0.238 103 R C 2.424 178.746 176.300 0.036 0.000 1.134 103 R CA 1.609 57.730 56.100 0.036 0.000 0.975 103 R CB -0.176 30.135 30.300 0.019 0.000 0.865 103 R HN 0.440 nan 8.270 nan 0.000 0.447 104 R N -1.092 119.435 120.500 0.045 0.000 2.235 104 R HA -0.018 4.310 4.340 -0.020 0.000 0.213 104 R C 1.087 177.429 176.300 0.069 0.000 1.059 104 R CA 0.759 56.892 56.100 0.056 0.000 0.997 104 R CB 0.110 30.456 30.300 0.077 0.000 0.884 104 R HN 0.543 nan 8.270 nan 0.000 0.462 105 G N 1.554 110.398 108.800 0.074 0.000 2.136 105 G HA2 -0.209 3.738 3.960 -0.020 0.000 0.242 105 G HA3 -0.209 3.738 3.960 -0.020 0.000 0.242 105 G C -0.542 174.406 174.900 0.081 0.000 0.989 105 G CA 0.017 45.157 45.100 0.067 0.000 0.682 105 G HN 0.254 nan 8.290 nan 0.000 0.522 106 D N 0.666 121.136 120.400 0.117 0.000 2.372 106 D HA 0.532 5.160 4.640 -0.020 0.000 0.243 106 D C 0.917 177.264 176.300 0.078 0.000 1.121 106 D CA 0.833 54.907 54.000 0.124 0.000 0.898 106 D CB 1.157 42.081 40.800 0.206 0.000 1.202 106 D HN 0.690 nan 8.370 nan 0.000 0.428 107 A N 2.326 125.188 122.820 0.069 0.000 2.409 107 A HA 0.402 4.710 4.320 -0.020 0.000 0.262 107 A C 0.158 177.727 177.584 -0.024 0.000 1.113 107 A CA -0.252 51.788 52.037 0.006 0.000 0.790 107 A CB 0.014 19.075 19.000 0.102 0.000 1.046 107 A HN 0.526 nan 8.150 nan 0.000 0.496 108 I N 2.452 122.911 120.570 -0.185 0.000 2.362 108 I HA 0.385 4.543 4.170 -0.020 0.000 0.289 108 I C -1.063 174.796 176.117 -0.429 0.000 0.994 108 I CA -0.089 61.101 61.300 -0.182 0.000 1.158 108 I CB 1.219 39.138 38.000 -0.135 0.000 1.315 108 I HN 0.549 nan 8.210 nan 0.000 0.451 109 F N 5.453 125.299 119.950 -0.173 0.000 2.492 109 F HA 0.566 5.080 4.527 -0.021 0.000 0.327 109 F C -0.431 175.174 175.800 -0.325 0.000 1.079 109 F CA -0.562 57.358 58.000 -0.133 0.000 0.967 109 F CB 1.541 40.525 39.000 -0.026 0.000 1.169 109 F HN 0.148 nan 8.300 nan 0.000 0.472 110 F N 1.914 122.009 119.950 0.242 0.000 2.467 110 F HA 0.630 5.144 4.527 -0.022 0.000 0.336 110 F C -0.646 175.210 175.800 0.094 0.000 1.123 110 F CA -1.092 57.011 58.000 0.171 0.000 0.964 110 F CB 1.683 40.704 39.000 0.035 0.000 1.136 110 F HN -0.027 nan 8.300 nan 0.000 0.447 111 V N 2.374 122.482 119.914 0.323 0.000 2.376 111 V HA 0.504 4.612 4.120 -0.020 0.000 0.287 111 V C -0.202 175.992 176.094 0.166 0.000 1.015 111 V CA -0.521 61.866 62.300 0.146 0.000 0.834 111 V CB 1.561 33.461 31.823 0.128 0.000 1.001 111 V HN 0.809 nan 8.190 nan 0.000 0.428 112 T N 2.818 117.356 114.554 -0.028 0.000 2.885 112 T HA 0.579 4.917 4.350 -0.020 0.000 0.285 112 T C 1.097 175.801 174.700 0.007 0.000 1.019 112 T CA 0.349 62.448 62.100 -0.002 0.000 1.010 112 T CB 1.783 70.576 68.868 -0.125 0.000 1.022 112 T HN 0.793 nan 8.240 nan 0.000 0.466 113 G N 2.575 111.422 108.800 0.078 0.000 2.985 113 G HA2 0.101 4.049 3.960 -0.020 0.000 0.209 113 G HA3 0.101 4.049 3.960 -0.020 0.000 0.209 113 G C 0.674 175.575 174.900 0.001 0.000 1.165 113 G CA -0.219 44.920 45.100 0.066 0.000 0.776 113 G HN 0.673 nan 8.290 nan 0.000 0.541 114 R N 0.862 121.360 120.500 -0.003 0.000 2.697 114 R HA 0.148 4.476 4.340 -0.020 0.000 0.265 114 R C 0.112 176.127 176.300 -0.476 0.000 1.009 114 R CA 0.061 55.976 56.100 -0.310 0.000 1.099 114 R CB 0.339 30.653 30.300 0.023 0.000 0.965 114 R HN 0.114 nan 8.270 nan 0.000 0.428 115 S N 4.055 118.946 115.700 -1.350 0.000 2.549 115 S HA 0.153 4.611 4.470 -0.020 0.000 0.279 115 S C -1.876 172.341 174.600 -0.638 0.000 1.321 115 S CA -1.026 56.628 58.200 -0.910 0.000 1.054 115 S CB 0.820 63.316 63.200 -1.173 0.000 0.899 115 S HN 0.458 nan 8.310 nan 0.000 0.497 116 P HA 0.205 nan 4.420 nan 0.000 0.272 116 P C -0.446 176.531 177.300 -0.539 0.000 1.230 116 P CA -0.268 62.371 63.100 -0.768 0.000 0.788 116 P CB 0.545 31.980 31.700 -0.443 0.000 0.949 117 T N -2.853 111.360 114.554 -0.567 0.000 2.865 117 T HA 0.326 4.663 4.350 -0.020 0.000 0.294 117 T C 1.061 175.602 174.700 -0.266 0.000 1.119 117 T CA -0.860 61.047 62.100 -0.320 0.000 1.007 117 T CB 1.842 70.554 68.868 -0.260 0.000 1.225 117 T HN 0.462 nan 8.240 nan 0.000 0.515 118 K N 0.400 120.698 120.400 -0.171 0.000 2.097 118 K HA -0.014 4.294 4.320 -0.020 0.000 0.205 118 K C 0.781 177.312 176.600 -0.116 0.000 1.050 118 K CA 1.403 57.615 56.287 -0.125 0.000 0.938 118 K CB -0.483 31.964 32.500 -0.088 0.000 0.718 118 K HN 0.814 nan 8.250 nan 0.000 0.442 119 T N -0.507 113.977 114.554 -0.116 0.000 2.930 119 T HA 0.499 4.837 4.350 -0.020 0.000 0.290 119 T C -1.196 173.444 174.700 -0.100 0.000 1.052 119 T CA -0.949 61.097 62.100 -0.089 0.000 1.017 119 T CB 2.113 70.945 68.868 -0.059 0.000 1.137 119 T HN 0.359 nan 8.240 nan 0.000 0.511 120 E N -0.820 119.353 120.200 -0.045 0.000 2.352 120 E HA 0.498 4.836 4.350 -0.020 0.000 0.280 120 E C -0.063 176.556 176.600 0.032 0.000 0.930 120 E CA -0.903 55.501 56.400 0.006 0.000 0.765 120 E CB 1.260 31.014 29.700 0.090 0.000 1.219 120 E HN 0.675 nan 8.360 nan 0.000 0.434 121 T N -1.209 113.364 114.554 0.032 0.000 3.129 121 T HA 0.165 4.503 4.350 -0.020 0.000 0.267 121 T C 1.132 175.846 174.700 0.024 0.000 1.018 121 T CA 0.298 62.411 62.100 0.022 0.000 0.903 121 T CB -0.167 68.707 68.868 0.011 0.000 1.067 121 T HN 0.235 nan 8.240 nan 0.000 0.549 122 V N 1.722 121.669 119.914 0.055 0.000 2.295 122 V HA -0.164 3.943 4.120 -0.020 0.000 0.246 122 V C 2.904 178.966 176.094 -0.054 0.000 1.049 122 V CA 2.041 64.356 62.300 0.024 0.000 1.024 122 V CB -1.147 30.718 31.823 0.070 0.000 0.648 122 V HN 0.516 nan 8.190 nan 0.000 0.447 123 S N -0.311 115.370 115.700 -0.030 0.000 2.365 123 S HA -0.324 4.133 4.470 -0.020 0.000 0.225 123 S C 2.034 176.593 174.600 -0.069 0.000 1.039 123 S CA 2.290 60.452 58.200 -0.064 0.000 1.033 123 S CB -0.375 62.826 63.200 0.001 0.000 0.887 123 S HN 0.638 nan 8.310 nan 0.000 0.447 124 K N 0.553 120.931 120.400 -0.037 0.000 2.026 124 K HA -0.121 4.186 4.320 -0.020 0.000 0.208 124 K C 2.143 178.704 176.600 -0.066 0.000 1.048 124 K CA 1.729 57.993 56.287 -0.040 0.000 0.929 124 K CB -0.466 32.021 32.500 -0.022 0.000 0.713 124 K HN 0.277 nan 8.250 nan 0.000 0.439 125 T N 2.073 116.587 114.554 -0.067 0.000 2.699 125 T HA -0.180 4.158 4.350 -0.020 0.000 0.268 125 T C 1.790 176.407 174.700 -0.139 0.000 1.036 125 T CA 1.642 63.688 62.100 -0.091 0.000 1.147 125 T CB -0.183 68.652 68.868 -0.056 0.000 0.862 125 T HN 0.167 nan 8.240 nan 0.000 0.446 126 L N 0.559 121.696 121.223 -0.143 0.000 2.005 126 L HA -0.050 4.277 4.340 -0.020 0.000 0.207 126 L C 3.123 179.970 176.870 -0.039 0.000 1.072 126 L CA 1.286 56.050 54.840 -0.127 0.000 0.744 126 L CB -0.782 40.982 42.059 -0.492 0.000 0.895 126 L HN 0.236 nan 8.230 nan 0.000 0.433 127 A N -0.110 122.670 122.820 -0.067 0.000 1.908 127 A HA -0.252 4.056 4.320 -0.020 0.000 0.218 127 A C 1.905 179.448 177.584 -0.068 0.000 1.181 127 A CA 2.214 54.242 52.037 -0.015 0.000 0.627 127 A CB -0.547 18.448 19.000 -0.008 0.000 0.818 127 A HN 0.381 nan 8.150 nan 0.000 0.445 128 D N -0.364 119.961 120.400 -0.124 0.000 2.091 128 D HA -0.082 4.545 4.640 -0.020 0.000 0.199 128 D C 1.730 177.788 176.300 -0.402 0.000 0.980 128 D CA 1.454 55.344 54.000 -0.183 0.000 0.831 128 D CB -0.552 40.167 40.800 -0.135 0.000 0.987 128 D HN 0.524 nan 8.370 nan 0.000 0.460 129 N N -0.631 117.797 118.700 -0.452 0.000 2.244 129 N HA -0.069 4.658 4.740 -0.020 0.000 0.183 129 N C 0.865 175.800 175.510 -0.958 0.000 1.016 129 N CA 0.681 53.304 53.050 -0.713 0.000 0.866 129 N CB -0.035 38.002 38.487 -0.751 0.000 0.980 129 N HN 0.099 nan 8.380 nan 0.000 0.430 130 F N -0.788 118.929 119.950 -0.388 0.000 2.695 130 F HA 0.259 4.773 4.527 -0.022 0.000 0.303 130 F C -0.083 175.619 175.800 -0.163 0.000 1.091 130 F CA -0.364 57.493 58.000 -0.238 0.000 1.300 130 F CB -0.631 38.294 39.000 -0.126 0.000 1.071 130 F HN -0.004 nan 8.300 nan 0.000 0.578 131 H N -0.354 118.769 119.070 0.088 0.000 2.748 131 H HA -0.159 4.384 4.556 -0.021 0.000 0.322 131 H C -0.283 175.091 175.328 0.076 0.000 1.208 131 H CA 0.133 56.215 56.048 0.058 0.000 1.151 131 H CB -2.142 27.645 29.762 0.041 0.000 1.505 131 H HN 0.196 nan 8.280 nan 0.000 0.429 132 I N 1.415 122.058 120.570 0.122 0.000 2.312 132 I HA 0.235 4.393 4.170 -0.020 0.000 0.291 132 I C -1.742 174.422 176.117 0.079 0.000 1.031 132 I CA -1.959 59.407 61.300 0.110 0.000 1.293 132 I CB 0.861 38.934 38.000 0.121 0.000 1.403 132 I HN -0.031 nan 8.210 nan 0.000 0.484 133 P HA 0.008 nan 4.420 nan 0.000 0.267 133 P C 0.629 177.949 177.300 0.033 0.000 1.200 133 P CA -0.030 63.099 63.100 0.049 0.000 0.772 133 P CB 0.886 32.612 31.700 0.044 0.000 0.855 134 A N 2.583 125.418 122.820 0.025 0.000 1.978 134 A HA -0.183 4.125 4.320 -0.020 0.000 0.220 134 A C 2.105 179.690 177.584 0.002 0.000 1.170 134 A CA 2.213 54.258 52.037 0.013 0.000 0.636 134 A CB -1.655 17.353 19.000 0.013 0.000 0.810 134 A HN 0.546 nan 8.150 nan 0.000 0.448 135 T N 0.548 115.106 114.554 0.008 0.000 2.746 135 T HA -0.123 4.215 4.350 -0.020 0.000 0.267 135 T C 1.784 176.476 174.700 -0.014 0.000 1.039 135 T CA 1.541 63.643 62.100 0.003 0.000 1.142 135 T CB -0.374 68.503 68.868 0.014 0.000 0.866 135 T HN 0.616 nan 8.240 nan 0.000 0.444 136 N N 0.314 119.009 118.700 -0.008 0.000 2.354 136 N HA 0.057 4.785 4.740 -0.020 0.000 0.179 136 N C 0.704 176.163 175.510 -0.084 0.000 1.021 136 N CA 0.275 53.309 53.050 -0.027 0.000 0.887 136 N CB -0.078 38.417 38.487 0.014 0.000 0.974 136 N HN 0.334 nan 8.380 nan 0.000 0.437 137 M N 1.702 121.272 119.600 -0.050 0.000 2.235 137 M HA 0.154 4.622 4.480 -0.020 0.000 0.351 137 M C -0.806 175.419 176.300 -0.125 0.000 1.178 137 M CA 0.039 55.316 55.300 -0.039 0.000 1.143 137 M CB 0.548 33.162 32.600 0.023 0.000 1.530 137 M HN -0.060 nan 8.290 nan 0.000 0.461 138 N N 4.177 122.778 118.700 -0.165 0.000 2.229 138 N HA 0.524 5.252 4.740 -0.020 0.000 0.298 138 N C -2.818 172.685 175.510 -0.011 0.000 1.114 138 N CA -1.271 51.667 53.050 -0.186 0.000 0.776 138 N CB 1.636 39.771 38.487 -0.586 0.000 1.501 138 N HN 0.416 nan 8.380 nan 0.000 0.474 139 P HA 0.005 nan 4.420 nan 0.000 0.266 139 P C -0.035 177.303 177.300 0.062 0.000 1.195 139 P CA -0.152 62.978 63.100 0.050 0.000 0.768 139 P CB 0.578 32.311 31.700 0.054 0.000 0.838 140 V N 4.622 124.559 119.914 0.039 0.000 2.644 140 V HA -0.117 3.990 4.120 -0.020 0.000 0.305 140 V C 0.877 176.870 176.094 -0.168 0.000 1.053 140 V CA 0.780 63.038 62.300 -0.070 0.000 1.186 140 V CB -0.524 31.144 31.823 -0.258 0.000 0.895 140 V HN 0.339 nan 8.190 nan 0.000 0.490 141 I N 6.142 126.561 120.570 -0.251 0.000 2.312 141 I HA 0.267 4.425 4.170 -0.020 0.000 0.291 141 I C -0.307 175.521 176.117 -0.482 0.000 1.031 141 I CA 0.011 61.048 61.300 -0.438 0.000 1.293 141 I CB 0.385 37.951 38.000 -0.723 0.000 1.403 141 I HN 0.427 nan 8.210 nan 0.000 0.484 142 F N 5.853 125.674 119.950 -0.216 0.000 2.405 142 F HA 0.446 4.961 4.527 -0.020 0.000 0.358 142 F C 0.917 176.662 175.800 -0.092 0.000 1.151 142 F CA -0.385 57.535 58.000 -0.134 0.000 1.161 142 F CB 0.481 39.405 39.000 -0.126 0.000 1.245 142 F HN 0.472 nan 8.300 nan 0.000 0.545 143 A N 2.600 125.448 122.820 0.046 0.000 2.293 143 A HA 0.921 5.228 4.320 -0.020 0.000 0.302 143 A C 0.446 178.121 177.584 0.152 0.000 1.119 143 A CA 0.294 52.437 52.037 0.177 0.000 0.823 143 A CB 0.753 19.858 19.000 0.175 0.000 1.097 143 A HN 0.952 nan 8.150 nan 0.000 0.491 144 G N 0.068 108.969 108.800 0.168 0.000 2.344 144 G HA2 0.373 4.321 3.960 -0.020 0.000 0.282 144 G HA3 0.373 4.321 3.960 -0.020 0.000 0.282 144 G C -0.669 174.269 174.900 0.063 0.000 1.281 144 G CA 0.314 45.467 45.100 0.088 0.000 0.877 144 G HN 0.826 nan 8.290 nan 0.000 0.494 145 D N -0.301 120.120 120.400 0.035 0.000 2.407 145 D HA 0.180 4.807 4.640 -0.020 0.000 0.208 145 D C 0.759 177.066 176.300 0.011 0.000 1.083 145 D CA 0.048 54.058 54.000 0.017 0.000 0.844 145 D CB 0.298 41.105 40.800 0.011 0.000 0.967 145 D HN 0.453 nan 8.370 nan 0.000 0.506 146 K N 1.052 121.460 120.400 0.014 0.000 2.336 146 K HA 0.199 4.507 4.320 -0.020 0.000 0.262 146 K C -2.316 174.288 176.600 0.007 0.000 0.992 146 K CA -1.371 54.920 56.287 0.006 0.000 0.927 146 K CB -0.035 32.464 32.500 -0.002 0.000 0.956 146 K HN -0.015 nan 8.250 nan 0.000 0.495 147 P HA -0.107 nan 4.420 nan 0.000 0.263 147 P C 0.413 177.717 177.300 0.007 0.000 1.175 147 P CA 1.118 64.218 63.100 -0.001 0.000 0.761 147 P CB 0.369 32.067 31.700 -0.004 0.000 0.794 148 G N 1.370 110.176 108.800 0.010 0.000 2.179 148 G HA2 -0.237 3.711 3.960 -0.020 0.000 0.260 148 G HA3 -0.237 3.711 3.960 -0.020 0.000 0.260 148 G C 0.034 174.972 174.900 0.063 0.000 0.977 148 G CA -0.215 44.901 45.100 0.027 0.000 0.641 148 G HN 0.585 nan 8.290 nan 0.000 0.533 149 Q N -0.205 119.633 119.800 0.062 0.000 2.297 149 Q HA 0.577 4.905 4.340 -0.020 0.000 0.269 149 Q C -0.517 175.526 176.000 0.073 0.000 1.051 149 Q CA -0.908 54.972 55.803 0.128 0.000 0.869 149 Q CB 1.246 30.058 28.738 0.123 0.000 1.346 149 Q HN 0.281 nan 8.270 nan 0.000 0.457 150 N N 0.707 119.486 118.700 0.131 0.000 2.292 150 N HA 0.284 5.011 4.740 -0.020 0.000 0.303 150 N C -0.589 174.945 175.510 0.041 0.000 1.140 150 N CA -0.263 52.705 53.050 -0.136 0.000 0.788 150 N CB 1.991 40.052 38.487 -0.709 0.000 1.361 150 N HN 0.639 nan 8.380 nan 0.000 0.489 151 T N -1.664 112.863 114.554 -0.045 0.000 2.748 151 T HA 0.147 4.485 4.350 -0.020 0.000 0.304 151 T C 1.351 176.121 174.700 0.116 0.000 1.041 151 T CA -0.075 62.047 62.100 0.037 0.000 1.033 151 T CB 1.178 70.026 68.868 -0.032 0.000 0.995 151 T HN 0.365 nan 8.240 nan 0.000 0.536 152 K N 0.590 121.039 120.400 0.082 0.000 2.020 152 K HA -0.147 4.161 4.320 -0.020 0.000 0.212 152 K C 2.827 179.377 176.600 -0.082 0.000 1.050 152 K CA 1.907 58.200 56.287 0.011 0.000 0.929 152 K CB -0.600 31.836 32.500 -0.106 0.000 0.714 152 K HN 0.601 nan 8.250 nan 0.000 0.443 153 S N 1.215 116.841 115.700 -0.124 0.000 2.368 153 S HA -0.256 4.202 4.470 -0.020 0.000 0.226 153 S C 1.966 176.474 174.600 -0.153 0.000 1.044 153 S CA 1.607 59.713 58.200 -0.156 0.000 1.062 153 S CB -0.303 62.817 63.200 -0.134 0.000 0.931 153 S HN 0.338 nan 8.310 nan 0.000 0.440 154 Q N -0.616 119.083 119.800 -0.169 0.000 2.124 154 Q HA -0.138 4.190 4.340 -0.020 0.000 0.202 154 Q C 1.983 177.804 176.000 -0.299 0.000 0.977 154 Q CA 1.612 57.257 55.803 -0.263 0.000 0.850 154 Q CB -0.238 28.290 28.738 -0.350 0.000 0.901 154 Q HN 0.656 nan 8.270 nan 0.000 0.429 155 W N 0.578 121.781 121.300 -0.163 0.000 2.358 155 W HA -0.134 4.513 4.660 -0.021 0.000 0.303 155 W C 1.846 178.207 176.519 -0.263 0.000 1.208 155 W CA 0.498 57.729 57.345 -0.189 0.000 1.274 155 W CB -0.086 29.274 29.460 -0.166 0.000 1.138 155 W HN 0.116 nan 8.180 nan 0.000 0.515 156 L N -0.222 120.957 121.223 -0.074 0.000 2.046 156 L HA -0.243 4.084 4.340 -0.020 0.000 0.208 156 L C 2.505 179.276 176.870 -0.165 0.000 1.077 156 L CA 1.434 56.157 54.840 -0.195 0.000 0.747 156 L CB -1.096 40.784 42.059 -0.298 0.000 0.896 156 L HN 0.043 nan 8.230 nan 0.000 0.432 157 Q N 0.763 120.473 119.800 -0.150 0.000 2.050 157 Q HA -0.268 4.060 4.340 -0.020 0.000 0.202 157 Q C 1.751 177.674 176.000 -0.129 0.000 0.980 157 Q CA 2.299 58.020 55.803 -0.137 0.000 0.840 157 Q CB -0.193 28.461 28.738 -0.140 0.000 0.898 157 Q HN 0.415 nan 8.270 nan 0.000 0.424 158 D N -0.721 119.597 120.400 -0.137 0.000 2.097 158 D HA -0.146 4.482 4.640 -0.020 0.000 0.195 158 D C 0.849 177.094 176.300 -0.090 0.000 0.989 158 D CA 1.167 55.098 54.000 -0.115 0.000 0.827 158 D CB 0.115 40.827 40.800 -0.147 0.000 0.966 158 D HN 0.050 nan 8.370 nan 0.000 0.456 159 K N 0.494 120.802 120.400 -0.153 0.000 2.437 159 K HA 0.111 4.419 4.320 -0.020 0.000 0.198 159 K C -0.172 176.286 176.600 -0.236 0.000 1.024 159 K CA -0.058 56.042 56.287 -0.312 0.000 1.148 159 K CB -0.676 31.288 32.500 -0.894 0.000 0.860 159 K HN 0.292 nan 8.250 nan 0.000 0.515 160 N N 0.911 119.523 118.700 -0.147 0.000 2.716 160 N HA -0.206 4.521 4.740 -0.020 0.000 0.250 160 N C -0.781 174.669 175.510 -0.099 0.000 1.033 160 N CA 0.162 53.153 53.050 -0.099 0.000 0.727 160 N CB -1.341 37.116 38.487 -0.050 0.000 0.950 160 N HN 0.280 nan 8.380 nan 0.000 0.541 161 I N 0.539 121.023 120.570 -0.143 0.000 2.471 161 I HA 0.030 4.187 4.170 -0.020 0.000 0.286 161 I C 1.636 177.698 176.117 -0.091 0.000 1.079 161 I CA -0.163 61.071 61.300 -0.111 0.000 1.398 161 I CB 0.790 38.710 38.000 -0.133 0.000 1.403 161 I HN 0.175 nan 8.210 nan 0.000 0.530 162 R N 6.000 126.456 120.500 -0.074 0.000 2.237 162 R HA 0.391 4.719 4.340 -0.020 0.000 0.195 162 R C -0.036 176.196 176.300 -0.114 0.000 0.956 162 R CA 0.523 56.577 56.100 -0.077 0.000 1.029 162 R CB 0.112 30.384 30.300 -0.046 0.000 0.972 162 R HN 0.504 nan 8.270 nan 0.000 0.493 163 I N 0.079 120.549 120.570 -0.167 0.000 2.619 163 I HA 0.316 4.473 4.170 -0.020 0.000 0.292 163 I C -1.290 174.625 176.117 -0.336 0.000 1.100 163 I CA -1.028 60.086 61.300 -0.310 0.000 1.043 163 I CB 2.464 40.206 38.000 -0.431 0.000 1.239 163 I HN -0.251 nan 8.210 nan 0.000 0.420 164 F N 6.091 125.706 119.950 -0.558 0.000 2.507 164 F HA 0.553 5.069 4.527 -0.019 0.000 0.328 164 F C -1.287 174.174 175.800 -0.565 0.000 1.136 164 F CA -0.730 56.975 58.000 -0.492 0.000 0.930 164 F CB 1.177 40.020 39.000 -0.261 0.000 1.166 164 F HN 0.200 nan 8.300 nan 0.000 0.436 165 Y N 3.603 123.360 120.300 -0.906 0.000 2.320 165 Y HA 0.691 5.228 4.550 -0.022 0.000 0.334 165 Y C 0.638 176.139 175.900 -0.665 0.000 1.055 165 Y CA -0.621 57.090 58.100 -0.648 0.000 1.143 165 Y CB 1.700 39.753 38.460 -0.677 0.000 1.193 165 Y HN 0.751 nan 8.280 nan 0.000 0.477 166 G N 1.224 109.925 108.800 -0.165 0.000 2.646 166 G HA2 0.238 4.186 3.960 -0.020 0.000 0.291 166 G HA3 0.238 4.186 3.960 -0.020 0.000 0.291 166 G C -0.704 174.221 174.900 0.041 0.000 1.445 166 G CA -0.780 44.278 45.100 -0.070 0.000 0.814 166 G HN 0.536 nan 8.290 nan 0.000 0.495 167 D N -0.900 119.544 120.400 0.072 0.000 2.366 167 D HA 0.087 4.715 4.640 -0.020 0.000 0.205 167 D C 0.763 177.100 176.300 0.062 0.000 1.022 167 D CA 0.228 54.271 54.000 0.072 0.000 0.868 167 D CB 0.466 41.315 40.800 0.082 0.000 0.953 167 D HN 0.160 nan 8.370 nan 0.000 0.514 168 S N 0.689 116.442 115.700 0.088 0.000 2.617 168 S HA 0.144 4.601 4.470 -0.020 0.000 0.283 168 S C 0.401 175.082 174.600 0.136 0.000 1.189 168 S CA -0.653 57.596 58.200 0.082 0.000 1.036 168 S CB 2.083 65.344 63.200 0.103 0.000 1.014 168 S HN -0.061 nan 8.310 nan 0.000 0.522 169 D N 2.269 122.767 120.400 0.163 0.000 2.133 169 D HA -0.158 4.470 4.640 -0.020 0.000 0.195 169 D C 1.840 178.229 176.300 0.149 0.000 0.997 169 D CA 1.234 55.423 54.000 0.315 0.000 0.840 169 D CB -0.281 40.746 40.800 0.378 0.000 0.947 169 D HN 0.697 nan 8.370 nan 0.000 0.452 170 N N 0.567 119.332 118.700 0.109 0.000 2.381 170 N HA -0.143 4.585 4.740 -0.020 0.000 0.182 170 N C 0.748 176.302 175.510 0.073 0.000 1.025 170 N CA 0.763 53.846 53.050 0.056 0.000 0.888 170 N CB -0.036 38.494 38.487 0.073 0.000 0.965 170 N HN 0.104 nan 8.380 nan 0.000 0.438 171 D N 1.510 122.003 120.400 0.156 0.000 2.097 171 D HA -0.039 4.589 4.640 -0.020 0.000 0.197 171 D C 2.118 178.543 176.300 0.209 0.000 0.984 171 D CA 0.638 54.812 54.000 0.289 0.000 0.826 171 D CB 0.062 41.036 40.800 0.289 0.000 0.973 171 D HN 0.253 nan 8.370 nan 0.000 0.460 172 I N 1.415 122.045 120.570 0.101 0.000 2.286 172 I HA -0.167 3.990 4.170 -0.020 0.000 0.245 172 I C 2.645 178.679 176.117 -0.137 0.000 1.104 172 I CA 1.231 62.541 61.300 0.017 0.000 1.397 172 I CB -1.670 36.381 38.000 0.084 0.000 1.072 172 I HN 0.076 nan 8.210 nan 0.000 0.417 173 T N -0.212 114.191 114.554 -0.251 0.000 2.867 173 T HA -0.036 4.302 4.350 -0.020 0.000 0.268 173 T C 2.059 176.649 174.700 -0.184 0.000 1.057 173 T CA 1.127 63.041 62.100 -0.310 0.000 1.136 173 T CB -0.444 68.203 68.868 -0.369 0.000 0.874 173 T HN 0.263 nan 8.240 nan 0.000 0.466 174 A N 2.038 124.777 122.820 -0.135 0.000 1.877 174 A HA 0.320 4.628 4.320 -0.020 0.000 0.216 174 A C 2.878 180.351 177.584 -0.185 0.000 1.186 174 A CA 1.950 53.889 52.037 -0.163 0.000 0.620 174 A CB -1.494 17.385 19.000 -0.201 0.000 0.822 174 A HN 0.767 nan 8.150 nan 0.000 0.443 175 A N -0.360 122.371 122.820 -0.148 0.000 1.883 175 A HA -0.183 4.125 4.320 -0.020 0.000 0.217 175 A C 2.257 179.770 177.584 -0.118 0.000 1.186 175 A CA 1.568 53.532 52.037 -0.122 0.000 0.624 175 A CB -0.492 18.490 19.000 -0.029 0.000 0.822 175 A HN 0.439 nan 8.150 nan 0.000 0.444 176 R N -0.074 120.352 120.500 -0.122 0.000 2.081 176 R HA -0.123 4.204 4.340 -0.020 0.000 0.235 176 R C 1.495 177.725 176.300 -0.115 0.000 1.131 176 R CA 1.559 57.587 56.100 -0.119 0.000 0.960 176 R CB -0.908 29.302 30.300 -0.150 0.000 0.856 176 R HN 0.506 nan 8.270 nan 0.000 0.436 177 D N 0.303 120.625 120.400 -0.129 0.000 2.221 177 D HA -0.120 4.508 4.640 -0.020 0.000 0.204 177 D C 1.658 177.894 176.300 -0.106 0.000 0.982 177 D CA 1.224 55.156 54.000 -0.114 0.000 0.857 177 D CB 0.078 40.807 40.800 -0.118 0.000 0.934 177 D HN 0.262 nan 8.370 nan 0.000 0.475 178 V N -4.159 115.687 119.914 -0.115 0.000 3.483 178 V HA 0.532 4.640 4.120 -0.020 0.000 0.301 178 V C 1.345 177.383 176.094 -0.093 0.000 1.389 178 V CA 0.463 62.697 62.300 -0.108 0.000 1.101 178 V CB 0.122 31.867 31.823 -0.129 0.000 0.971 178 V HN 0.175 nan 8.190 nan 0.000 0.434 179 G N 0.134 108.883 108.800 -0.086 0.000 2.148 179 G HA2 -0.092 3.856 3.960 -0.020 0.000 0.254 179 G HA3 -0.092 3.856 3.960 -0.020 0.000 0.254 179 G C 0.379 175.235 174.900 -0.073 0.000 0.981 179 G CA 0.401 45.458 45.100 -0.072 0.000 0.670 179 G HN 1.656 nan 8.290 nan 0.000 0.528 180 A N -0.459 122.308 122.820 -0.088 0.000 2.271 180 A HA 0.793 5.101 4.320 -0.020 0.000 0.288 180 A C 0.744 178.274 177.584 -0.089 0.000 1.094 180 A CA 0.075 52.058 52.037 -0.091 0.000 0.828 180 A CB 0.479 19.416 19.000 -0.105 0.000 1.091 180 A HN 0.716 nan 8.150 nan 0.000 0.493 181 R N 1.069 121.508 120.500 -0.103 0.000 2.220 181 R HA 0.359 4.687 4.340 -0.020 0.000 0.340 181 R C 0.215 176.425 176.300 -0.150 0.000 1.076 181 R CA 0.205 56.237 56.100 -0.114 0.000 0.920 181 R CB 0.052 30.282 30.300 -0.117 0.000 1.062 181 R HN 0.800 nan 8.270 nan 0.000 0.469 182 G N 5.593 114.329 108.800 -0.107 0.000 2.339 182 G HA2 0.410 4.357 3.960 -0.020 0.000 0.287 182 G HA3 0.410 4.357 3.960 -0.020 0.000 0.287 182 G C -0.276 174.551 174.900 -0.121 0.000 1.163 182 G CA -0.581 44.464 45.100 -0.091 0.000 0.872 182 G HN 0.589 nan 8.290 nan 0.000 0.464 183 I N 1.799 122.257 120.570 -0.187 0.000 2.436 183 I HA 0.346 4.503 4.170 -0.020 0.000 0.289 183 I C 0.045 176.160 176.117 -0.003 0.000 1.010 183 I CA -1.051 60.185 61.300 -0.108 0.000 1.098 183 I CB 2.248 40.175 38.000 -0.123 0.000 1.266 183 I HN 0.383 nan 8.210 nan 0.000 0.434 184 R N 5.284 125.795 120.500 0.018 0.000 2.357 184 R HA 0.570 4.897 4.340 -0.020 0.000 0.296 184 R C -1.230 175.113 176.300 0.071 0.000 1.052 184 R CA -0.157 55.965 56.100 0.037 0.000 0.988 184 R CB 0.657 30.960 30.300 0.005 0.000 1.025 184 R HN 0.430 nan 8.270 nan 0.000 0.469 185 I N 4.937 125.554 120.570 0.078 0.000 2.412 185 I HA 0.272 4.429 4.170 -0.020 0.000 0.296 185 I C -0.299 175.869 176.117 0.086 0.000 0.987 185 I CA -0.664 60.687 61.300 0.086 0.000 1.180 185 I CB 1.612 39.663 38.000 0.085 0.000 1.340 185 I HN 0.534 nan 8.210 nan 0.000 0.455 186 L N 5.397 126.679 121.223 0.099 0.000 2.462 186 L HA 0.237 4.564 4.340 -0.020 0.000 0.272 186 L C 0.869 177.800 176.870 0.101 0.000 1.166 186 L CA -0.118 54.785 54.840 0.104 0.000 0.880 186 L CB -0.065 42.071 42.059 0.128 0.000 1.142 186 L HN 0.542 nan 8.230 nan 0.000 0.473 187 R N 3.212 123.769 120.500 0.096 0.000 2.401 187 R HA 0.352 4.680 4.340 -0.020 0.000 0.299 187 R C -0.054 176.328 176.300 0.136 0.000 1.064 187 R CA -0.438 55.734 56.100 0.119 0.000 1.000 187 R CB 0.710 31.055 30.300 0.076 0.000 0.973 187 R HN 0.749 nan 8.270 nan 0.000 0.438 188 A N 3.132 126.066 122.820 0.190 0.000 2.511 188 A HA 0.029 4.337 4.320 -0.020 0.000 0.242 188 A C 1.235 178.913 177.584 0.158 0.000 1.069 188 A CA 0.354 52.486 52.037 0.158 0.000 0.763 188 A CB 0.352 19.423 19.000 0.118 0.000 1.001 188 A HN 1.003 nan 8.150 nan 0.000 0.498 189 S N 1.614 117.373 115.700 0.099 0.000 2.474 189 S HA -0.167 4.291 4.470 -0.020 0.000 0.235 189 S C 1.053 175.711 174.600 0.096 0.000 0.997 189 S CA 1.063 59.314 58.200 0.085 0.000 0.949 189 S CB -0.456 62.777 63.200 0.054 0.000 0.766 189 S HN 0.930 nan 8.310 nan 0.000 0.517 190 N N 1.455 120.221 118.700 0.110 0.000 2.322 190 N HA 0.118 4.845 4.740 -0.020 0.000 0.194 190 N C 0.184 175.910 175.510 0.360 0.000 1.126 190 N CA 0.137 53.274 53.050 0.146 0.000 0.845 190 N CB -0.430 38.084 38.487 0.044 0.000 0.976 190 N HN 0.285 nan 8.380 nan 0.000 0.475 191 S N 0.269 116.227 115.700 0.431 0.000 2.558 191 S HA 0.044 4.501 4.470 -0.020 0.000 0.288 191 S C 1.259 175.976 174.600 0.196 0.000 1.318 191 S CA 0.159 58.569 58.200 0.349 0.000 1.056 191 S CB 0.303 63.671 63.200 0.280 0.000 0.853 191 S HN 0.528 nan 8.310 nan 0.000 0.505 192 T N 2.521 117.161 114.554 0.143 0.000 3.129 192 T HA 0.092 4.430 4.350 -0.020 0.000 0.251 192 T C 0.257 175.103 174.700 0.243 0.000 1.117 192 T CA 0.002 62.206 62.100 0.173 0.000 1.034 192 T CB -0.261 68.736 68.868 0.215 0.000 0.968 192 T HN 0.582 nan 8.240 nan 0.000 0.526 193 Y N 2.948 123.280 120.300 0.054 0.000 2.595 193 Y HA 0.518 5.056 4.550 -0.019 0.000 0.347 193 Y C -0.326 175.610 175.900 0.059 0.000 1.025 193 Y CA -1.978 56.146 58.100 0.041 0.000 1.295 193 Y CB -0.218 38.228 38.460 -0.023 0.000 1.147 193 Y HN -0.025 nan 8.280 nan 0.000 0.515 194 K N 6.069 126.627 120.400 0.263 0.000 2.385 194 K HA 0.518 4.825 4.320 -0.020 0.000 0.248 194 K C -2.409 174.249 176.600 0.096 0.000 0.955 194 K CA -1.725 54.629 56.287 0.112 0.000 0.816 194 K CB 1.519 34.091 32.500 0.120 0.000 1.250 194 K HN 0.472 nan 8.250 nan 0.000 0.434 195 P HA 0.283 nan 4.420 nan 0.000 0.274 195 P C -0.249 177.022 177.300 -0.048 0.000 1.237 195 P CA -0.532 62.573 63.100 0.007 0.000 0.793 195 P CB 0.636 32.340 31.700 0.007 0.000 0.977 196 L N 1.973 123.181 121.223 -0.024 0.000 2.456 196 L HA 0.173 4.500 4.340 -0.020 0.000 0.272 196 L C -1.708 175.128 176.870 -0.057 0.000 1.189 196 L CA -1.676 53.142 54.840 -0.038 0.000 0.846 196 L CB -0.673 41.390 42.059 0.006 0.000 1.111 196 L HN 0.310 nan 8.230 nan 0.000 0.475 197 P HA 0.031 nan 4.420 nan 0.000 0.269 197 P C -0.917 176.348 177.300 -0.058 0.000 1.215 197 P CA -0.426 62.634 63.100 -0.068 0.000 0.780 197 P CB 0.383 32.050 31.700 -0.055 0.000 0.898 198 Q N 1.030 120.776 119.800 -0.089 0.000 2.534 198 Q HA 0.324 4.651 4.340 -0.020 0.000 0.223 198 Q C -0.049 175.863 176.000 -0.146 0.000 1.239 198 Q CA -0.142 55.592 55.803 -0.114 0.000 0.936 198 Q CB -0.027 28.622 28.738 -0.149 0.000 1.457 198 Q HN 0.468 nan 8.270 nan 0.000 0.547 199 A N 0.874 123.634 122.820 -0.100 0.000 2.548 199 A HA 0.397 4.704 4.320 -0.020 0.000 0.247 199 A C 1.317 178.778 177.584 -0.205 0.000 1.067 199 A CA 0.893 52.861 52.037 -0.116 0.000 0.757 199 A CB -0.110 18.845 19.000 -0.075 0.000 0.996 199 A HN 0.934 nan 8.150 nan 0.000 0.504 200 G N 0.868 109.545 108.800 -0.204 0.000 2.175 200 G HA2 0.009 3.957 3.960 -0.020 0.000 0.244 200 G HA3 0.009 3.957 3.960 -0.020 0.000 0.244 200 G C 1.105 175.857 174.900 -0.245 0.000 0.982 200 G CA 0.879 45.840 45.100 -0.233 0.000 0.641 200 G HN 2.019 nan 8.290 nan 0.000 0.527 201 A N -0.560 122.031 122.820 -0.381 0.000 2.125 201 A HA 0.424 4.732 4.320 -0.020 0.000 0.219 201 A C 1.505 178.675 177.584 -0.689 0.000 1.156 201 A CA 1.861 53.543 52.037 -0.592 0.000 0.671 201 A CB -0.399 18.097 19.000 -0.841 0.000 0.794 201 A HN 0.797 nan 8.150 nan 0.000 0.459 202 F N -1.398 118.522 119.950 -0.050 0.000 2.654 202 F HA 0.418 4.935 4.527 -0.018 0.000 0.303 202 F C 1.656 177.432 175.800 -0.040 0.000 1.099 202 F CA -0.187 57.789 58.000 -0.039 0.000 1.270 202 F CB -0.058 38.921 39.000 -0.034 0.000 1.024 202 F HN 0.258 nan 8.300 nan 0.000 0.548 203 G N 0.527 109.351 108.800 0.039 0.000 2.155 203 G HA2 -0.290 3.658 3.960 -0.020 0.000 0.257 203 G HA3 -0.290 3.658 3.960 -0.020 0.000 0.257 203 G C 0.351 175.275 174.900 0.039 0.000 0.983 203 G CA 0.438 45.554 45.100 0.027 0.000 0.676 203 G HN 0.418 nan 8.290 nan 0.000 0.528 204 E N 1.239 121.463 120.200 0.040 0.000 2.392 204 E HA 0.312 4.650 4.350 -0.020 0.000 0.259 204 E C 0.161 176.714 176.600 -0.077 0.000 1.108 204 E CA -0.353 56.049 56.400 0.003 0.000 0.916 204 E CB 0.742 30.464 29.700 0.037 0.000 0.989 204 E HN 0.517 nan 8.360 nan 0.000 0.432 205 E N 0.341 120.453 120.200 -0.148 0.000 2.413 205 E HA 0.202 4.540 4.350 -0.020 0.000 0.263 205 E C -0.621 175.889 176.600 -0.150 0.000 1.015 205 E CA -0.086 56.161 56.400 -0.255 0.000 0.916 205 E CB 1.040 30.538 29.700 -0.336 0.000 0.947 205 E HN 0.268 nan 8.360 nan 0.000 0.440 206 V N 4.449 124.269 119.914 -0.155 0.000 2.588 206 V HA 0.275 4.383 4.120 -0.020 0.000 0.304 206 V C 0.028 176.222 176.094 0.168 0.000 1.042 206 V CA -0.771 61.478 62.300 -0.085 0.000 0.877 206 V CB 1.494 33.077 31.823 -0.401 0.000 0.996 206 V HN 0.552 nan 8.190 nan 0.000 0.425 207 I N 4.855 125.540 120.570 0.192 0.000 2.533 207 I HA 0.150 4.307 4.170 -0.020 0.000 0.284 207 I C 0.582 176.876 176.117 0.295 0.000 1.109 207 I CA -0.305 61.121 61.300 0.210 0.000 1.412 207 I CB 1.229 39.292 38.000 0.105 0.000 1.396 207 I HN 0.590 nan 8.210 nan 0.000 0.543 208 V N 4.913 124.963 119.914 0.228 0.000 2.788 208 V HA 0.015 4.123 4.120 -0.020 0.000 0.307 208 V C 0.948 176.987 176.094 -0.092 0.000 1.069 208 V CA -0.573 61.711 62.300 -0.028 0.000 1.173 208 V CB 0.244 31.977 31.823 -0.149 0.000 0.925 208 V HN 1.030 nan 8.190 nan 0.000 0.492 209 N N 1.805 120.401 118.700 -0.174 0.000 2.714 209 N HA -0.206 4.522 4.740 -0.020 0.000 0.250 209 N C 0.989 176.245 175.510 -0.424 0.000 1.117 209 N CA 1.369 54.267 53.050 -0.252 0.000 0.719 209 N CB -1.796 36.559 38.487 -0.220 0.000 1.081 209 N HN 1.291 nan 8.380 nan 0.000 0.557 210 S N -0.503 115.080 115.700 -0.196 0.000 2.701 210 S HA -0.026 4.432 4.470 -0.020 0.000 0.220 210 S C 1.417 175.949 174.600 -0.114 0.000 0.954 210 S CA 0.173 58.276 58.200 -0.161 0.000 0.936 210 S CB 0.196 63.389 63.200 -0.013 0.000 0.777 210 S HN 0.466 nan 8.310 nan 0.000 0.518 211 E N 1.104 121.235 120.200 -0.115 0.000 2.478 211 E HA -0.047 4.290 4.350 -0.020 0.000 0.198 211 E C 0.246 176.895 176.600 0.082 0.000 1.046 211 E CA 0.182 56.597 56.400 0.024 0.000 0.870 211 E CB -0.516 29.235 29.700 0.085 0.000 0.818 211 E HN 0.858 nan 8.360 nan 0.000 0.527 212 Y N 0.000 120.321 120.300 0.035 0.000 2.660 212 Y HA 0.000 4.531 4.550 -0.032 0.000 0.201 212 Y CA 0.000 58.110 58.100 0.016 0.000 1.940 212 Y CB 0.000 38.448 38.460 -0.019 0.000 1.050 212 Y HN 0.000 nan 8.280 nan 0.000 0.758