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 2pu0_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMTIQKVHG REVLDSRGNP TVEVEVTTEK GVFRSAVPSG ASTGVYEACE DATA SEQUENCE LRDGDKKRYV GKGCLQAVKN VNEVIGPALI GRDELKQEEL DTLMLRLDGT DATA SEQUENCE PNKGKLGANA ILGCSMAISK AAAAAKGVPL YRYLASLAGT KELRLPVPCF DATA SEQUENCE NVINGGKHAG NALPFQEFMI APVKATSFSE ALRMGSEVYH SLRGIIKKKY DATA SEQUENCE GQDAVNVGDE GGFAPPIKDI NEPLPILMEA IEEAGHRGKF AICMDCAASE DATA SEQUENCE TYDEKKQQYN LTFKSPEPTW VTAEQLRETY CKWAHDYPIV SIEDPYDQDD DATA SEQUENCE FAGFAGITEA LKGKTQIVGD DLTVTNTERI KMAIEKKACN SLLLKINQIG DATA SEQUENCE TISEAIASSK LCMENGWSVM VSHRSGETED TYIADLVVAL GSGQIKTGAP DATA SEQUENCE CRGERTAKLN QLLRIEEELG AHAKFGFPGW S 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.599 174.600 -0.002 0.000 1.055 -1 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 -1 S CB 0.000 63.221 63.200 0.034 0.000 0.593 0 H N 1.004 120.075 119.070 0.002 0.000 2.491 0 H HA 0.299 4.847 4.556 -0.012 0.000 0.290 0 H C 1.678 177.009 175.328 0.005 0.000 1.050 0 H CA 1.730 57.781 56.048 0.004 0.000 1.309 0 H CB -0.276 29.488 29.762 0.003 0.000 1.392 0 H HN 0.393 nan 8.280 nan 0.000 0.554 1 M N 1.516 120.862 119.600 -0.423 0.000 2.495 1 M HA 0.103 4.575 4.480 -0.012 0.000 0.237 1 M C 0.478 176.695 176.300 -0.138 0.000 1.131 1 M CA 0.180 55.311 55.300 -0.281 0.000 1.032 1 M CB 0.468 32.840 32.600 -0.380 0.000 1.513 1 M HN 0.396 nan 8.290 nan 0.000 0.488 2 T N -1.077 113.417 114.554 -0.100 0.000 2.771 2 T HA 0.439 4.782 4.350 -0.012 0.000 0.290 2 T C 0.303 174.989 174.700 -0.023 0.000 1.005 2 T CA -0.732 61.333 62.100 -0.058 0.000 0.944 2 T CB 0.995 69.838 68.868 -0.041 0.000 1.147 2 T HN 0.079 nan 8.240 nan 0.000 0.534 3 I N 2.074 122.637 120.570 -0.013 0.000 2.668 3 I HA 0.010 4.172 4.170 -0.012 0.000 0.285 3 I C 1.546 177.676 176.117 0.021 0.000 1.168 3 I CA 0.230 61.537 61.300 0.012 0.000 1.424 3 I CB 0.442 38.449 38.000 0.011 0.000 1.377 3 I HN 0.741 nan 8.210 nan 0.000 0.560 4 Q N 4.785 124.607 119.800 0.036 0.000 2.390 4 Q HA 0.186 4.518 4.340 -0.012 0.000 0.216 4 Q C 0.396 176.417 176.000 0.034 0.000 0.916 4 Q CA 0.554 56.378 55.803 0.034 0.000 0.911 4 Q CB 0.732 29.493 28.738 0.038 0.000 1.035 4 Q HN 0.517 nan 8.270 nan 0.000 0.541 5 K N 0.075 120.502 120.400 0.045 0.000 2.527 5 K HA 0.497 4.810 4.320 -0.012 0.000 0.260 5 K C -1.907 174.734 176.600 0.069 0.000 0.937 5 K CA -0.514 55.803 56.287 0.049 0.000 0.826 5 K CB 2.459 34.981 32.500 0.037 0.000 1.359 5 K HN -0.169 nan 8.250 nan 0.000 0.434 6 V N 3.472 123.434 119.914 0.079 0.000 2.623 6 V HA 0.432 4.545 4.120 -0.012 0.000 0.304 6 V C -1.086 175.094 176.094 0.144 0.000 1.054 6 V CA -0.746 61.608 62.300 0.090 0.000 0.882 6 V CB 1.603 33.459 31.823 0.056 0.000 1.002 6 V HN 0.804 nan 8.190 nan 0.000 0.424 7 H N 2.624 121.705 119.070 0.018 0.000 2.877 7 H HA 0.627 5.176 4.556 -0.012 0.000 0.347 7 H C -0.426 174.909 175.328 0.012 0.000 1.042 7 H CA -0.117 55.939 56.048 0.013 0.000 1.276 7 H CB 2.387 32.156 29.762 0.011 0.000 1.681 7 H HN 0.848 nan 8.280 nan 0.000 0.521 8 G N 3.213 111.735 108.800 -0.464 0.000 2.410 8 G HA2 0.574 4.527 3.960 -0.012 0.000 0.330 8 G HA3 0.574 4.527 3.960 -0.012 0.000 0.330 8 G C -0.928 173.658 174.900 -0.524 0.000 1.142 8 G CA -0.890 43.992 45.100 -0.364 0.000 0.902 8 G HN 0.796 nan 8.290 nan 0.000 0.491 9 R N 0.058 120.408 120.500 -0.251 0.000 2.680 9 R HA 0.492 4.825 4.340 -0.012 0.000 0.269 9 R C -1.303 174.952 176.300 -0.075 0.000 1.026 9 R CA -0.877 55.136 56.100 -0.145 0.000 0.889 9 R CB 1.753 32.020 30.300 -0.056 0.000 1.241 9 R HN 0.471 nan 8.270 nan 0.000 0.463 10 E N 2.197 122.370 120.200 -0.046 0.000 2.259 10 E HA 0.315 4.657 4.350 -0.012 0.000 0.281 10 E C -0.484 176.099 176.600 -0.029 0.000 1.037 10 E CA -0.706 55.667 56.400 -0.044 0.000 0.854 10 E CB 1.349 31.032 29.700 -0.027 0.000 1.051 10 E HN 0.469 nan 8.360 nan 0.000 0.409 11 V N 1.749 121.635 119.914 -0.046 0.000 3.126 11 V HA 0.567 4.680 4.120 -0.012 0.000 0.314 11 V C -0.581 175.476 176.094 -0.063 0.000 1.138 11 V CA -1.123 61.159 62.300 -0.030 0.000 1.034 11 V CB 1.524 33.339 31.823 -0.014 0.000 1.075 11 V HN 0.569 nan 8.190 nan 0.000 0.442 12 L N 2.326 123.526 121.223 -0.037 0.000 2.325 12 L HA 0.533 4.865 4.340 -0.012 0.000 0.279 12 L C -0.079 176.768 176.870 -0.038 0.000 1.054 12 L CA -0.502 54.307 54.840 -0.052 0.000 0.804 12 L CB 1.477 43.533 42.059 -0.005 0.000 1.200 12 L HN 1.025 nan 8.230 nan 0.000 0.436 13 D N 0.096 120.465 120.400 -0.051 0.000 2.506 13 D HA 0.067 4.699 4.640 -0.012 0.000 0.272 13 D C 0.890 177.178 176.300 -0.020 0.000 1.214 13 D CA -0.436 53.543 54.000 -0.035 0.000 1.067 13 D CB 0.932 41.703 40.800 -0.049 0.000 1.117 13 D HN 0.454 nan 8.370 nan 0.000 0.578 14 S N -1.188 114.501 115.700 -0.018 0.000 2.555 14 S HA -0.029 4.433 4.470 -0.012 0.000 0.230 14 S C 1.357 175.952 174.600 -0.008 0.000 0.978 14 S CA 0.148 58.343 58.200 -0.008 0.000 0.934 14 S CB -0.329 62.865 63.200 -0.010 0.000 0.766 14 S HN 0.494 nan 8.310 nan 0.000 0.533 15 R N 0.212 120.703 120.500 -0.014 0.000 2.362 15 R HA 0.275 4.607 4.340 -0.012 0.000 0.227 15 R C 1.320 177.627 176.300 0.012 0.000 0.905 15 R CA 0.410 56.509 56.100 -0.003 0.000 1.067 15 R CB 0.178 30.471 30.300 -0.011 0.000 1.078 15 R HN 0.554 nan 8.270 nan 0.000 0.516 16 G N 1.407 110.213 108.800 0.010 0.000 2.143 16 G HA2 -0.242 3.710 3.960 -0.012 0.000 0.249 16 G HA3 -0.242 3.710 3.960 -0.012 0.000 0.249 16 G C -0.291 174.616 174.900 0.012 0.000 0.981 16 G CA -0.150 44.969 45.100 0.032 0.000 0.665 16 G HN 0.249 nan 8.290 nan 0.000 0.528 17 N N 1.431 120.103 118.700 -0.048 0.000 2.498 17 N HA 0.491 5.224 4.740 -0.012 0.000 0.287 17 N C -2.544 172.817 175.510 -0.248 0.000 1.097 17 N CA -1.419 51.550 53.050 -0.134 0.000 0.973 17 N CB 1.412 39.852 38.487 -0.078 0.000 1.153 17 N HN 0.079 nan 8.380 nan 0.000 0.472 18 P HA 0.122 nan 4.420 nan 0.000 0.269 18 P C -0.025 177.145 177.300 -0.216 0.000 1.209 18 P CA 0.064 62.914 63.100 -0.418 0.000 0.776 18 P CB 0.795 32.132 31.700 -0.605 0.000 0.876 19 T N 0.609 115.073 114.554 -0.151 0.000 2.654 19 T HA 0.472 4.814 4.350 -0.012 0.000 0.289 19 T C -1.324 173.327 174.700 -0.081 0.000 1.062 19 T CA -0.586 61.454 62.100 -0.100 0.000 1.041 19 T CB 0.850 69.673 68.868 -0.075 0.000 1.417 19 T HN -0.006 nan 8.240 nan 0.000 0.510 20 V N 2.401 122.277 119.914 -0.064 0.000 2.435 20 V HA 0.630 4.743 4.120 -0.012 0.000 0.290 20 V C -0.146 175.919 176.094 -0.049 0.000 1.030 20 V CA -0.542 61.722 62.300 -0.060 0.000 0.881 20 V CB 1.296 33.085 31.823 -0.057 0.000 0.983 20 V HN 0.857 nan 8.190 nan 0.000 0.445 21 E N 4.166 124.338 120.200 -0.047 0.000 2.288 21 E HA 0.761 5.104 4.350 -0.012 0.000 0.268 21 E C -2.060 174.517 176.600 -0.038 0.000 0.885 21 E CA -0.634 55.748 56.400 -0.030 0.000 0.767 21 E CB 2.537 32.230 29.700 -0.012 0.000 1.220 21 E HN 0.372 nan 8.360 nan 0.000 0.427 22 V N 2.691 122.597 119.914 -0.014 0.000 2.588 22 V HA 0.342 4.455 4.120 -0.012 0.000 0.304 22 V C -0.801 175.317 176.094 0.040 0.000 1.042 22 V CA -0.797 61.499 62.300 -0.005 0.000 0.877 22 V CB 1.771 33.589 31.823 -0.008 0.000 0.996 22 V HN 0.755 nan 8.190 nan 0.000 0.425 23 E N 2.677 122.915 120.200 0.064 0.000 2.158 23 E HA 0.578 4.920 4.350 -0.012 0.000 0.271 23 E C -1.288 175.378 176.600 0.109 0.000 0.911 23 E CA -0.551 55.905 56.400 0.094 0.000 0.767 23 E CB 2.462 32.220 29.700 0.096 0.000 1.120 23 E HN 0.436 nan 8.360 nan 0.000 0.405 24 V N 3.386 123.385 119.914 0.142 0.000 2.370 24 V HA 0.248 4.360 4.120 -0.012 0.000 0.283 24 V C -0.071 176.150 176.094 0.210 0.000 1.023 24 V CA -0.442 61.950 62.300 0.154 0.000 0.857 24 V CB 1.683 33.587 31.823 0.136 0.000 0.985 24 V HN 0.695 nan 8.190 nan 0.000 0.443 25 T N 4.224 118.864 114.554 0.142 0.000 2.795 25 T HA 0.637 4.979 4.350 -0.012 0.000 0.282 25 T C 0.229 175.013 174.700 0.140 0.000 0.980 25 T CA -0.373 61.803 62.100 0.125 0.000 1.012 25 T CB 1.426 70.326 68.868 0.053 0.000 0.936 25 T HN 0.929 nan 8.240 nan 0.000 0.457 26 T N -0.961 113.709 114.554 0.193 0.000 2.831 26 T HA 0.405 4.747 4.350 -0.012 0.000 0.287 26 T C 1.237 176.009 174.700 0.120 0.000 1.070 26 T CA -0.879 61.305 62.100 0.141 0.000 1.010 26 T CB 1.402 70.349 68.868 0.133 0.000 1.264 26 T HN 0.579 nan 8.240 nan 0.000 0.532 27 E N 0.206 120.459 120.200 0.089 0.000 2.331 27 E HA -0.111 4.231 4.350 -0.012 0.000 0.199 27 E C 1.347 178.003 176.600 0.093 0.000 1.008 27 E CA 0.684 57.132 56.400 0.080 0.000 0.843 27 E CB -0.121 29.630 29.700 0.086 0.000 0.761 27 E HN 0.385 nan 8.360 nan 0.000 0.507 28 K N 0.702 121.194 120.400 0.152 0.000 2.426 28 K HA 0.199 4.511 4.320 -0.012 0.000 0.193 28 K C 0.792 177.506 176.600 0.189 0.000 1.028 28 K CA 0.762 57.165 56.287 0.195 0.000 1.047 28 K CB 1.172 33.811 32.500 0.231 0.000 0.821 28 K HN 0.317 nan 8.250 nan 0.000 0.513 29 G N -0.031 108.824 108.800 0.093 0.000 2.278 29 G HA2 -0.082 3.871 3.960 -0.012 0.000 0.265 29 G HA3 -0.082 3.871 3.960 -0.012 0.000 0.265 29 G C -1.594 173.044 174.900 -0.437 0.000 1.329 29 G CA -0.814 44.147 45.100 -0.232 0.000 1.017 29 G HN -0.135 nan 8.290 nan 0.000 0.472 30 V N 0.663 120.186 119.914 -0.650 0.000 2.370 30 V HA 0.688 4.801 4.120 -0.012 0.000 0.283 30 V C -0.833 174.824 176.094 -0.729 0.000 1.023 30 V CA -0.346 61.675 62.300 -0.465 0.000 0.857 30 V CB 0.910 32.608 31.823 -0.208 0.000 0.985 30 V HN 0.554 nan 8.190 nan 0.000 0.443 31 F N 4.173 124.132 119.950 0.016 0.000 2.403 31 F HA 0.621 5.140 4.527 -0.012 0.000 0.355 31 F C 0.310 176.130 175.800 0.033 0.000 1.119 31 F CA -0.511 57.502 58.000 0.021 0.000 1.007 31 F CB 1.420 40.426 39.000 0.011 0.000 1.194 31 F HN 0.330 nan 8.300 nan 0.000 0.443 32 R N 2.137 122.726 120.500 0.148 0.000 2.494 32 R HA 0.755 5.087 4.340 -0.012 0.000 0.305 32 R C -1.278 175.091 176.300 0.115 0.000 0.959 32 R CA -0.310 55.849 56.100 0.099 0.000 0.864 32 R CB 1.571 31.901 30.300 0.050 0.000 1.159 32 R HN 0.693 nan 8.270 nan 0.000 0.446 33 S N 1.730 117.481 115.700 0.085 0.000 2.547 33 S HA 0.699 5.161 4.470 -0.012 0.000 0.281 33 S C -1.366 173.247 174.600 0.021 0.000 1.118 33 S CA -0.714 57.526 58.200 0.068 0.000 0.947 33 S CB 1.974 65.199 63.200 0.042 0.000 1.053 33 S HN 0.755 nan 8.310 nan 0.000 0.482 34 A N 2.056 124.886 122.820 0.016 0.000 2.356 34 A HA 0.857 5.170 4.320 -0.012 0.000 0.323 34 A C -0.807 176.763 177.584 -0.023 0.000 1.119 34 A CA -0.693 51.341 52.037 -0.005 0.000 0.790 34 A CB 0.969 19.972 19.000 0.006 0.000 1.273 34 A HN 0.620 nan 8.150 nan 0.000 0.452 35 V N 3.753 123.646 119.914 -0.035 0.000 2.394 35 V HA 0.424 4.536 4.120 -0.012 0.000 0.282 35 V C -1.843 174.231 176.094 -0.034 0.000 1.031 35 V CA -1.143 61.130 62.300 -0.044 0.000 0.881 35 V CB 1.194 32.987 31.823 -0.050 0.000 0.982 35 V HN 0.893 nan 8.190 nan 0.000 0.451 36 P HA 0.363 nan 4.420 nan 0.000 0.282 36 P C -0.738 176.542 177.300 -0.033 0.000 1.287 36 P CA -0.543 62.542 63.100 -0.025 0.000 0.792 36 P CB 1.440 33.135 31.700 -0.010 0.000 1.163 37 S N -1.323 114.353 115.700 -0.041 0.000 2.614 37 S HA 0.590 5.053 4.470 -0.012 0.000 0.275 37 S C -0.228 174.348 174.600 -0.041 0.000 1.161 37 S CA -0.645 57.533 58.200 -0.037 0.000 0.969 37 S CB 0.262 63.437 63.200 -0.041 0.000 1.059 37 S HN 0.652 nan 8.310 nan 0.000 0.482 38 G N 2.023 110.809 108.800 -0.022 0.000 2.539 38 G HA2 0.564 4.516 3.960 -0.012 0.000 0.258 38 G HA3 0.564 4.516 3.960 -0.012 0.000 0.258 38 G C 0.836 175.747 174.900 0.018 0.000 1.202 38 G CA -0.014 45.083 45.100 -0.006 0.000 0.851 38 G HN 1.034 nan 8.290 nan 0.000 0.556 39 A N 0.335 123.191 122.820 0.060 0.000 1.938 39 A HA 0.294 4.606 4.320 -0.012 0.000 0.207 39 A C 1.840 179.488 177.584 0.107 0.000 1.292 39 A CA 1.134 53.228 52.037 0.095 0.000 0.700 39 A CB -0.258 18.833 19.000 0.152 0.000 0.947 39 A HN 1.221 nan 8.150 nan 0.000 0.476 40 S N 2.054 117.837 115.700 0.138 0.000 4.087 40 S HA 0.350 4.812 4.470 -0.012 0.000 0.213 40 S C 0.144 174.780 174.600 0.061 0.000 1.415 40 S CA 0.087 58.339 58.200 0.087 0.000 0.893 40 S CB -1.106 62.131 63.200 0.062 0.000 1.529 40 S HN 0.539 nan 8.310 nan 0.000 0.457 41 T N 0.262 114.843 114.554 0.046 0.000 2.832 41 T HA 0.592 4.935 4.350 -0.012 0.000 0.296 41 T C 0.779 175.491 174.700 0.020 0.000 0.968 41 T CA -0.529 61.590 62.100 0.032 0.000 1.107 41 T CB 0.999 69.879 68.868 0.021 0.000 0.916 41 T HN 0.567 nan 8.240 nan 0.000 0.517 42 G N 1.370 110.186 108.800 0.027 0.000 2.491 42 G HA2 0.322 4.275 3.960 -0.012 0.000 0.242 42 G HA3 0.322 4.275 3.960 -0.012 0.000 0.242 42 G C 1.240 176.120 174.900 -0.032 0.000 1.266 42 G CA -0.360 44.753 45.100 0.022 0.000 0.844 42 G HN 1.220 nan 8.290 nan 0.000 0.571 43 V N 0.314 120.149 119.914 -0.132 0.000 2.720 43 V HA -0.108 4.005 4.120 -0.012 0.000 0.256 43 V C 1.599 177.475 176.094 -0.363 0.000 1.082 43 V CA 1.194 63.320 62.300 -0.290 0.000 1.101 43 V CB -1.116 30.440 31.823 -0.445 0.000 0.693 43 V HN 0.684 nan 8.190 nan 0.000 0.479 44 Y N 0.678 120.994 120.300 0.027 0.000 2.468 44 Y HA 0.385 4.928 4.550 -0.012 0.000 0.268 44 Y C 1.324 177.235 175.900 0.019 0.000 1.177 44 Y CA -0.547 57.568 58.100 0.026 0.000 1.265 44 Y CB -0.071 38.409 38.460 0.033 0.000 1.103 44 Y HN 0.354 nan 8.280 nan 0.000 0.522 45 E N 1.215 121.475 120.200 0.100 0.000 2.398 45 E HA 0.279 4.621 4.350 -0.012 0.000 0.263 45 E C 0.245 176.875 176.600 0.051 0.000 1.046 45 E CA -0.314 56.127 56.400 0.068 0.000 0.908 45 E CB 0.801 30.525 29.700 0.040 0.000 0.963 45 E HN 0.274 nan 8.360 nan 0.000 0.431 46 A N 2.084 124.928 122.820 0.041 0.000 2.507 46 A HA -0.057 4.256 4.320 -0.012 0.000 0.235 46 A C 0.273 177.865 177.584 0.014 0.000 1.070 46 A CA -0.344 51.709 52.037 0.026 0.000 0.768 46 A CB 0.243 19.253 19.000 0.016 0.000 1.011 46 A HN 0.824 nan 8.150 nan 0.000 0.502 47 C N 2.210 121.516 119.300 0.010 0.000 2.657 47 C HA 0.264 4.717 4.460 -0.012 0.000 0.404 47 C C 0.730 175.718 174.990 -0.003 0.000 1.369 47 C CA -0.202 58.818 59.018 0.003 0.000 1.665 47 C CB -1.651 26.090 27.740 0.003 0.000 2.453 47 C HN 0.834 nan 8.230 nan 0.000 0.599 48 E N 4.930 125.127 120.200 -0.005 0.000 2.105 48 E HA 0.304 4.646 4.350 -0.012 0.000 0.285 48 E C -0.764 175.829 176.600 -0.011 0.000 1.055 48 E CA -0.578 55.815 56.400 -0.011 0.000 0.843 48 E CB 0.614 30.307 29.700 -0.012 0.000 1.067 48 E HN 0.772 nan 8.360 nan 0.000 0.398 49 L N 5.850 127.065 121.223 -0.013 0.000 2.278 49 L HA 0.305 4.638 4.340 -0.012 0.000 0.287 49 L C -0.535 176.327 176.870 -0.014 0.000 1.072 49 L CA 0.268 55.102 54.840 -0.011 0.000 0.819 49 L CB 0.391 42.443 42.059 -0.011 0.000 1.176 49 L HN 0.530 nan 8.230 nan 0.000 0.435 50 R N 3.074 123.570 120.500 -0.008 0.000 2.873 50 R HA 0.350 4.682 4.340 -0.012 0.000 0.264 50 R C -0.031 176.272 176.300 0.004 0.000 1.026 50 R CA -0.914 55.183 56.100 -0.006 0.000 1.002 50 R CB 1.294 31.591 30.300 -0.006 0.000 1.174 50 R HN 0.539 nan 8.270 nan 0.000 0.488 51 D N 0.441 120.848 120.400 0.012 0.000 2.194 51 D HA 0.013 4.646 4.640 -0.012 0.000 0.204 51 D C 1.050 177.364 176.300 0.023 0.000 0.964 51 D CA 1.322 55.334 54.000 0.020 0.000 0.846 51 D CB -0.029 40.789 40.800 0.031 0.000 0.962 51 D HN 0.923 nan 8.370 nan 0.000 0.490 52 G N 1.775 110.592 108.800 0.028 0.000 2.225 52 G HA2 -0.268 3.685 3.960 -0.012 0.000 0.267 52 G HA3 -0.268 3.685 3.960 -0.012 0.000 0.267 52 G C -0.213 174.706 174.900 0.032 0.000 1.024 52 G CA 0.392 45.509 45.100 0.029 0.000 0.784 52 G HN 0.344 nan 8.290 nan 0.000 0.507 53 D N -0.050 120.374 120.400 0.040 0.000 2.380 53 D HA 0.378 5.011 4.640 -0.012 0.000 0.230 53 D C 1.485 177.809 176.300 0.040 0.000 1.154 53 D CA -0.596 53.426 54.000 0.037 0.000 0.859 53 D CB 0.466 41.290 40.800 0.039 0.000 1.045 53 D HN 0.272 nan 8.370 nan 0.000 0.495 54 K N 2.056 122.473 120.400 0.029 0.000 2.281 54 K HA -0.123 4.190 4.320 -0.012 0.000 0.203 54 K C 1.341 177.951 176.600 0.018 0.000 1.046 54 K CA 1.002 57.305 56.287 0.026 0.000 0.938 54 K CB 0.289 32.801 32.500 0.019 0.000 0.737 54 K HN 0.347 nan 8.250 nan 0.000 0.458 55 K N 0.253 120.660 120.400 0.012 0.000 2.459 55 K HA 0.034 4.347 4.320 -0.012 0.000 0.193 55 K C 0.049 176.635 176.600 -0.023 0.000 1.030 55 K CA 0.370 56.653 56.287 -0.006 0.000 1.026 55 K CB 0.332 32.829 32.500 -0.005 0.000 0.809 55 K HN 0.020 nan 8.250 nan 0.000 0.504 56 R N 0.281 120.785 120.500 0.006 0.000 2.476 56 R HA 0.156 4.489 4.340 -0.012 0.000 0.305 56 R C -0.978 175.385 176.300 0.104 0.000 0.965 56 R CA -0.777 55.319 56.100 -0.006 0.000 0.867 56 R CB 0.915 31.268 30.300 0.088 0.000 1.176 56 R HN 0.060 nan 8.270 nan 0.000 0.447 57 Y N 1.013 121.318 120.300 0.007 0.000 3.396 57 Y HA -0.285 4.257 4.550 -0.013 0.000 0.214 57 Y C 0.464 176.369 175.900 0.009 0.000 1.203 57 Y CA 0.690 58.795 58.100 0.008 0.000 1.401 57 Y CB -1.925 36.539 38.460 0.007 0.000 1.409 57 Y HN 0.568 nan 8.280 nan 0.000 0.594 58 V N -1.848 118.127 119.914 0.102 0.000 5.482 58 V HA -0.318 3.795 4.120 -0.012 0.000 0.262 58 V C 1.593 177.733 176.094 0.078 0.000 0.664 58 V CA 2.008 64.351 62.300 0.071 0.000 0.609 58 V CB -1.758 30.100 31.823 0.057 0.000 0.306 58 V HN 1.792 nan 8.190 nan 0.000 0.731 59 G N -0.115 108.737 108.800 0.087 0.000 2.179 59 G HA2 -0.310 3.642 3.960 -0.012 0.000 0.260 59 G HA3 -0.310 3.642 3.960 -0.012 0.000 0.260 59 G C 0.446 175.387 174.900 0.068 0.000 0.977 59 G CA 0.463 45.605 45.100 0.070 0.000 0.641 59 G HN 0.687 nan 8.290 nan 0.000 0.533 60 K N 0.851 121.307 120.400 0.093 0.000 2.410 60 K HA 0.329 4.642 4.320 -0.012 0.000 0.200 60 K C 1.577 178.165 176.600 -0.020 0.000 1.023 60 K CA 0.121 56.427 56.287 0.033 0.000 1.149 60 K CB 0.654 33.163 32.500 0.015 0.000 0.859 60 K HN 0.426 nan 8.250 nan 0.000 0.514 61 G N 0.302 109.133 108.800 0.052 0.000 2.562 61 G HA2 -0.085 3.867 3.960 -0.012 0.000 0.233 61 G HA3 -0.085 3.867 3.960 -0.012 0.000 0.233 61 G C 0.253 175.137 174.900 -0.027 0.000 1.266 61 G CA -0.365 44.752 45.100 0.027 0.000 0.852 61 G HN 0.349 nan 8.290 nan 0.000 0.581 62 C N 2.620 121.889 119.300 -0.051 0.000 2.742 62 C HA 0.258 4.711 4.460 -0.012 0.000 0.283 62 C C 2.308 177.282 174.990 -0.026 0.000 1.451 62 C CA -0.433 58.558 59.018 -0.044 0.000 1.785 62 C CB -1.624 26.075 27.740 -0.069 0.000 2.664 62 C HN 0.704 nan 8.230 nan 0.000 0.544 63 L N 0.520 121.741 121.223 -0.003 0.000 2.083 63 L HA -0.207 4.125 4.340 -0.012 0.000 0.209 63 L C 2.800 179.667 176.870 -0.005 0.000 1.083 63 L CA 1.555 56.396 54.840 0.002 0.000 0.752 63 L CB -0.486 41.586 42.059 0.023 0.000 0.899 63 L HN 0.368 nan 8.230 nan 0.000 0.433 64 Q N 0.411 120.210 119.800 -0.002 0.000 2.084 64 Q HA -0.153 4.179 4.340 -0.012 0.000 0.202 64 Q C 2.227 178.220 176.000 -0.013 0.000 0.978 64 Q CA 2.073 57.874 55.803 -0.004 0.000 0.844 64 Q CB -0.260 28.477 28.738 -0.000 0.000 0.898 64 Q HN 0.421 nan 8.270 nan 0.000 0.426 65 A N -0.586 122.222 122.820 -0.019 0.000 1.902 65 A HA -0.125 4.187 4.320 -0.012 0.000 0.217 65 A C 2.289 179.851 177.584 -0.036 0.000 1.181 65 A CA 1.622 53.644 52.037 -0.026 0.000 0.623 65 A CB -0.874 18.107 19.000 -0.031 0.000 0.818 65 A HN 0.274 nan 8.150 nan 0.000 0.443 66 V N 0.180 120.068 119.914 -0.043 0.000 2.295 66 V HA -0.288 3.824 4.120 -0.012 0.000 0.246 66 V C 2.539 178.601 176.094 -0.053 0.000 1.049 66 V CA 2.434 64.695 62.300 -0.064 0.000 1.024 66 V CB -0.642 31.138 31.823 -0.072 0.000 0.648 66 V HN 0.672 nan 8.190 nan 0.000 0.447 67 K N 0.105 120.488 120.400 -0.029 0.000 2.063 67 K HA -0.222 4.091 4.320 -0.012 0.000 0.208 67 K C 2.042 178.635 176.600 -0.012 0.000 1.048 67 K CA 1.796 58.074 56.287 -0.014 0.000 0.928 67 K CB -0.169 32.329 32.500 -0.003 0.000 0.713 67 K HN 0.457 nan 8.250 nan 0.000 0.442 68 N N 0.453 119.144 118.700 -0.015 0.000 2.120 68 N HA -0.149 4.584 4.740 -0.012 0.000 0.188 68 N C 1.830 177.332 175.510 -0.014 0.000 1.024 68 N CA 1.233 54.276 53.050 -0.012 0.000 0.852 68 N CB -0.452 38.028 38.487 -0.012 0.000 1.003 68 N HN 0.010 nan 8.380 nan 0.000 0.424 69 V N 1.866 121.765 119.914 -0.026 0.000 2.233 69 V HA -0.247 3.866 4.120 -0.012 0.000 0.247 69 V C 1.714 177.799 176.094 -0.016 0.000 1.050 69 V CA 1.794 64.077 62.300 -0.028 0.000 1.010 69 V CB -0.782 31.009 31.823 -0.053 0.000 0.637 69 V HN 0.375 nan 8.190 nan 0.000 0.444 70 N N -0.466 118.220 118.700 -0.022 0.000 2.188 70 N HA -0.149 4.584 4.740 -0.012 0.000 0.184 70 N C 1.666 177.190 175.510 0.024 0.000 1.018 70 N CA 1.337 54.394 53.050 0.011 0.000 0.858 70 N CB -0.018 38.480 38.487 0.019 0.000 0.989 70 N HN 0.605 nan 8.380 nan 0.000 0.426 71 E N -0.605 119.603 120.200 0.013 0.000 2.447 71 E HA 0.097 4.440 4.350 -0.012 0.000 0.204 71 E C 0.939 177.546 176.600 0.011 0.000 0.977 71 E CA 0.094 56.504 56.400 0.015 0.000 0.950 71 E CB 0.906 30.614 29.700 0.013 0.000 0.975 71 E HN 0.114 nan 8.360 nan 0.000 0.496 72 V N 0.142 120.060 119.914 0.007 0.000 3.054 72 V HA 0.032 4.144 4.120 -0.012 0.000 0.227 72 V C 1.852 177.949 176.094 0.005 0.000 1.252 72 V CA 0.212 62.515 62.300 0.005 0.000 1.279 72 V CB 0.083 31.907 31.823 0.002 0.000 1.118 72 V HN 0.083 nan 8.190 nan 0.000 0.504 73 I N 1.233 121.804 120.570 0.002 0.000 2.277 73 I HA -0.015 4.148 4.170 -0.012 0.000 0.243 73 I C 2.631 178.752 176.117 0.008 0.000 1.094 73 I CA 1.694 62.995 61.300 0.002 0.000 1.393 73 I CB -0.861 37.137 38.000 -0.003 0.000 1.078 73 I HN 0.416 nan 8.210 nan 0.000 0.417 74 G N 2.113 110.920 108.800 0.012 0.000 2.553 74 G HA2 -0.215 3.738 3.960 -0.012 0.000 0.218 74 G HA3 -0.215 3.738 3.960 -0.012 0.000 0.218 74 G C -0.600 174.314 174.900 0.022 0.000 1.195 74 G CA 1.009 46.122 45.100 0.023 0.000 0.779 74 G HN 0.296 nan 8.290 nan 0.000 0.577 75 P HA -0.015 nan 4.420 nan 0.000 0.218 75 P C 2.031 179.339 177.300 0.013 0.000 1.148 75 P CA 1.791 64.901 63.100 0.018 0.000 0.822 75 P CB -0.137 31.573 31.700 0.017 0.000 0.784 76 A N -0.877 121.949 122.820 0.010 0.000 1.969 76 A HA -0.101 4.211 4.320 -0.012 0.000 0.218 76 A C 2.067 179.655 177.584 0.007 0.000 1.169 76 A CA 1.219 53.261 52.037 0.007 0.000 0.635 76 A CB -1.431 17.572 19.000 0.005 0.000 0.810 76 A HN 0.157 nan 8.150 nan 0.000 0.445 77 L N 0.181 121.409 121.223 0.009 0.000 2.375 77 L HA 0.082 4.414 4.340 -0.012 0.000 0.215 77 L C 0.006 176.881 176.870 0.010 0.000 1.108 77 L CA -0.363 54.482 54.840 0.009 0.000 0.830 77 L CB -0.268 41.797 42.059 0.011 0.000 0.959 77 L HN 0.205 nan 8.230 nan 0.000 0.457 78 I N 1.438 122.016 120.570 0.014 0.000 2.741 78 I HA 0.011 4.174 4.170 -0.012 0.000 0.288 78 I C 1.507 177.629 176.117 0.009 0.000 1.192 78 I CA 1.077 62.386 61.300 0.015 0.000 1.426 78 I CB -0.521 37.490 38.000 0.018 0.000 1.367 78 I HN 0.402 nan 8.210 nan 0.000 0.563 79 G N 5.594 114.398 108.800 0.007 0.000 2.176 79 G HA2 -0.218 3.734 3.960 -0.012 0.000 0.253 79 G HA3 -0.218 3.734 3.960 -0.012 0.000 0.253 79 G C 0.527 175.423 174.900 -0.006 0.000 0.979 79 G CA -0.356 44.745 45.100 0.002 0.000 0.641 79 G HN 0.500 nan 8.290 nan 0.000 0.530 80 R N 0.544 121.040 120.500 -0.007 0.000 2.532 80 R HA 0.434 4.767 4.340 -0.012 0.000 0.272 80 R C -0.574 175.712 176.300 -0.023 0.000 1.032 80 R CA -0.868 55.225 56.100 -0.012 0.000 1.089 80 R CB 0.666 30.962 30.300 -0.007 0.000 1.098 80 R HN 0.229 nan 8.270 nan 0.000 0.526 81 D N 2.370 122.754 120.400 -0.027 0.000 2.344 81 D HA -0.038 4.595 4.640 -0.012 0.000 0.253 81 D C 1.134 177.413 176.300 -0.036 0.000 1.255 81 D CA -0.017 53.960 54.000 -0.038 0.000 0.894 81 D CB 0.803 41.583 40.800 -0.034 0.000 1.067 81 D HN 0.430 nan 8.370 nan 0.000 0.492 82 E N 4.391 124.557 120.200 -0.056 0.000 2.333 82 E HA -0.177 4.166 4.350 -0.012 0.000 0.198 82 E C 1.612 178.181 176.600 -0.052 0.000 1.007 82 E CA 0.565 56.926 56.400 -0.064 0.000 0.845 82 E CB -0.265 29.368 29.700 -0.112 0.000 0.766 82 E HN 0.589 nan 8.360 nan 0.000 0.507 83 L N 0.331 121.527 121.223 -0.045 0.000 2.275 83 L HA -0.059 4.274 4.340 -0.012 0.000 0.215 83 L C 1.026 177.941 176.870 0.075 0.000 1.119 83 L CA 0.750 55.603 54.840 0.023 0.000 0.790 83 L CB -0.222 41.841 42.059 0.008 0.000 0.919 83 L HN -0.105 nan 8.230 nan 0.000 0.443 84 K N 1.017 121.435 120.400 0.031 0.000 2.502 84 K HA 0.028 4.340 4.320 -0.012 0.000 0.244 84 K C 0.900 177.518 176.600 0.031 0.000 1.249 84 K CA 0.081 56.384 56.287 0.026 0.000 1.193 84 K CB 0.691 33.195 32.500 0.007 0.000 1.674 84 K HN 0.104 nan 8.250 nan 0.000 0.302 85 Q N 1.517 121.351 119.800 0.056 0.000 2.030 85 Q HA -0.202 4.131 4.340 -0.012 0.000 0.204 85 Q C 1.707 177.720 176.000 0.022 0.000 0.986 85 Q CA 1.967 57.802 55.803 0.054 0.000 0.843 85 Q CB 0.080 28.865 28.738 0.078 0.000 0.904 85 Q HN 0.578 nan 8.270 nan 0.000 0.420 86 E N -0.231 119.974 120.200 0.008 0.000 2.058 86 E HA -0.270 4.073 4.350 -0.012 0.000 0.194 86 E C 1.903 178.502 176.600 -0.002 0.000 0.997 86 E CA 1.349 57.748 56.400 -0.003 0.000 0.801 86 E CB -0.159 29.534 29.700 -0.012 0.000 0.746 86 E HN 0.537 nan 8.360 nan 0.000 0.450 87 E N 0.221 120.421 120.200 -0.001 0.000 2.058 87 E HA -0.232 4.111 4.350 -0.012 0.000 0.194 87 E C 2.151 178.750 176.600 -0.001 0.000 0.997 87 E CA 1.337 57.736 56.400 -0.002 0.000 0.801 87 E CB -0.104 29.595 29.700 -0.002 0.000 0.746 87 E HN 0.306 nan 8.360 nan 0.000 0.450 88 L N 0.727 121.952 121.223 0.003 0.000 2.109 88 L HA -0.148 4.185 4.340 -0.012 0.000 0.207 88 L C 2.267 179.137 176.870 0.001 0.000 1.086 88 L CA 0.910 55.751 54.840 0.002 0.000 0.760 88 L CB -0.375 41.687 42.059 0.004 0.000 0.910 88 L HN 0.150 nan 8.230 nan 0.000 0.437 89 D N -0.293 120.108 120.400 0.002 0.000 2.117 89 D HA -0.156 4.477 4.640 -0.012 0.000 0.197 89 D C 2.159 178.456 176.300 -0.006 0.000 0.987 89 D CA 1.708 55.706 54.000 -0.003 0.000 0.829 89 D CB -0.172 40.627 40.800 -0.002 0.000 0.961 89 D HN 0.228 nan 8.370 nan 0.000 0.460 90 T N 1.312 115.862 114.554 -0.006 0.000 2.788 90 T HA -0.133 4.209 4.350 -0.012 0.000 0.268 90 T C 1.913 176.609 174.700 -0.006 0.000 1.044 90 T CA 0.493 62.589 62.100 -0.007 0.000 1.139 90 T CB -0.299 68.564 68.868 -0.008 0.000 0.867 90 T HN 0.043 nan 8.240 nan 0.000 0.454 91 L N 1.060 122.280 121.223 -0.004 0.000 2.012 91 L HA -0.020 4.313 4.340 -0.012 0.000 0.210 91 L C 2.249 179.117 176.870 -0.004 0.000 1.073 91 L CA 1.838 56.676 54.840 -0.003 0.000 0.748 91 L CB -0.675 41.383 42.059 -0.002 0.000 0.891 91 L HN 0.255 nan 8.230 nan 0.000 0.431 92 M N -1.430 118.168 119.600 -0.004 0.000 2.175 92 M HA -0.197 4.276 4.480 -0.012 0.000 0.264 92 M C 2.229 178.526 176.300 -0.006 0.000 1.063 92 M CA 1.556 56.853 55.300 -0.005 0.000 1.119 92 M CB -0.459 32.136 32.600 -0.007 0.000 1.377 92 M HN 0.297 nan 8.290 nan 0.000 0.415 93 L N -0.304 120.915 121.223 -0.006 0.000 2.013 93 L HA -0.259 4.074 4.340 -0.012 0.000 0.212 93 L C 2.662 179.529 176.870 -0.005 0.000 1.073 93 L CA 1.627 56.463 54.840 -0.006 0.000 0.753 93 L CB -0.750 41.304 42.059 -0.007 0.000 0.890 93 L HN 0.327 nan 8.230 nan 0.000 0.432 94 R N -0.295 120.202 120.500 -0.005 0.000 2.115 94 R HA -0.084 4.248 4.340 -0.012 0.000 0.230 94 R C 2.335 178.633 176.300 -0.003 0.000 1.111 94 R CA 0.866 56.964 56.100 -0.004 0.000 0.976 94 R CB -0.231 30.066 30.300 -0.004 0.000 0.870 94 R HN 0.335 nan 8.270 nan 0.000 0.445 95 L N 0.763 121.984 121.223 -0.003 0.000 2.083 95 L HA -0.236 4.096 4.340 -0.012 0.000 0.209 95 L C 2.416 179.285 176.870 -0.002 0.000 1.083 95 L CA 1.440 56.279 54.840 -0.002 0.000 0.752 95 L CB -0.427 41.630 42.059 -0.002 0.000 0.899 95 L HN 0.332 nan 8.230 nan 0.000 0.433 96 D N -0.456 119.942 120.400 -0.002 0.000 2.103 96 D HA -0.141 4.492 4.640 -0.012 0.000 0.199 96 D C 1.574 177.874 176.300 -0.001 0.000 0.978 96 D CA 1.435 55.434 54.000 -0.002 0.000 0.829 96 D CB 0.291 41.090 40.800 -0.003 0.000 0.981 96 D HN 0.371 nan 8.370 nan 0.000 0.464 97 G N 0.658 109.458 108.800 -0.001 0.000 2.162 97 G HA2 -0.250 3.702 3.960 -0.012 0.000 0.260 97 G HA3 -0.250 3.702 3.960 -0.012 0.000 0.260 97 G C 0.508 175.409 174.900 0.001 0.000 0.976 97 G CA 1.180 46.280 45.100 -0.000 0.000 0.655 97 G HN 0.734 nan 8.290 nan 0.000 0.533 98 T N -3.102 111.453 114.554 0.002 0.000 2.908 98 T HA 0.724 5.067 4.350 -0.012 0.000 0.290 98 T C -1.142 173.562 174.700 0.007 0.000 1.034 98 T CA -1.023 61.080 62.100 0.005 0.000 1.010 98 T CB 2.856 71.727 68.868 0.006 0.000 1.068 98 T HN -0.114 nan 8.240 nan 0.000 0.481 99 P HA -0.007 nan 4.420 nan 0.000 0.220 99 P C 0.942 178.253 177.300 0.018 0.000 1.148 99 P CA 0.804 63.912 63.100 0.013 0.000 0.803 99 P CB 0.013 31.723 31.700 0.017 0.000 0.782 100 N N -0.664 118.048 118.700 0.021 0.000 2.235 100 N HA 0.020 4.753 4.740 -0.012 0.000 0.209 100 N C -0.036 175.482 175.510 0.014 0.000 1.122 100 N CA -0.126 52.938 53.050 0.024 0.000 0.845 100 N CB -0.364 38.141 38.487 0.030 0.000 1.004 100 N HN -0.023 nan 8.380 nan 0.000 0.499 101 K N -0.671 119.734 120.400 0.008 0.000 3.035 101 K HA -0.155 4.158 4.320 -0.012 0.000 0.262 101 K C 0.890 177.491 176.600 0.002 0.000 1.024 101 K CA 0.612 56.900 56.287 0.002 0.000 0.748 101 K CB -1.791 30.708 32.500 -0.001 0.000 1.247 101 K HN 0.486 nan 8.250 nan 0.000 0.482 102 G N 0.528 109.331 108.800 0.005 0.000 2.813 102 G HA2 -0.166 3.787 3.960 -0.012 0.000 0.209 102 G HA3 -0.166 3.787 3.960 -0.012 0.000 0.209 102 G C 1.193 176.094 174.900 0.002 0.000 1.150 102 G CA 0.673 45.775 45.100 0.004 0.000 0.785 102 G HN 0.343 nan 8.290 nan 0.000 0.535 103 K N -0.115 120.286 120.400 0.001 0.000 2.029 103 K HA 0.223 4.535 4.320 -0.012 0.000 0.205 103 K C 2.130 178.729 176.600 -0.002 0.000 1.042 103 K CA 0.320 56.607 56.287 0.000 0.000 0.949 103 K CB -0.154 32.346 32.500 0.001 0.000 0.740 103 K HN 0.258 nan 8.250 nan 0.000 0.442 104 L N -0.042 121.179 121.223 -0.004 0.000 2.307 104 L HA 0.217 4.550 4.340 -0.012 0.000 0.211 104 L C 0.515 177.379 176.870 -0.010 0.000 1.099 104 L CA 0.279 55.115 54.840 -0.007 0.000 0.816 104 L CB 0.090 42.145 42.059 -0.007 0.000 0.952 104 L HN 0.515 nan 8.230 nan 0.000 0.455 105 G N -0.524 108.271 108.800 -0.009 0.000 3.209 105 G HA2 -0.045 3.908 3.960 -0.012 0.000 0.686 105 G HA3 -0.045 3.908 3.960 -0.012 0.000 0.686 105 G C 0.515 175.407 174.900 -0.015 0.000 1.065 105 G CA -0.344 44.749 45.100 -0.012 0.000 0.812 105 G HN 0.161 nan 8.290 nan 0.000 0.573 106 A N 1.977 124.789 122.820 -0.013 0.000 1.978 106 A HA -0.099 4.214 4.320 -0.012 0.000 0.220 106 A C 2.196 179.764 177.584 -0.026 0.000 1.170 106 A CA 2.223 54.250 52.037 -0.017 0.000 0.636 106 A CB -0.584 18.409 19.000 -0.012 0.000 0.810 106 A HN 1.581 nan 8.150 nan 0.000 0.448 107 N N -0.391 118.292 118.700 -0.027 0.000 2.396 107 N HA 0.112 4.845 4.740 -0.012 0.000 0.180 107 N C 1.669 177.156 175.510 -0.038 0.000 1.028 107 N CA 0.927 53.955 53.050 -0.035 0.000 0.893 107 N CB -0.182 38.283 38.487 -0.036 0.000 0.967 107 N HN 0.345 nan 8.380 nan 0.000 0.440 108 A N 1.479 124.280 122.820 -0.033 0.000 1.874 108 A HA 0.082 4.394 4.320 -0.012 0.000 0.214 108 A C 2.178 179.743 177.584 -0.032 0.000 1.189 108 A CA 0.582 52.599 52.037 -0.033 0.000 0.615 108 A CB -0.534 18.450 19.000 -0.027 0.000 0.830 108 A HN 0.263 nan 8.150 nan 0.000 0.443 109 I N -0.722 119.831 120.570 -0.028 0.000 2.202 109 I HA -0.206 3.957 4.170 -0.012 0.000 0.242 109 I C 2.428 178.522 176.117 -0.039 0.000 1.091 109 I CA 1.113 62.396 61.300 -0.027 0.000 1.368 109 I CB -0.242 37.745 38.000 -0.022 0.000 1.058 109 I HN 0.373 nan 8.210 nan 0.000 0.410 110 L N 1.194 122.387 121.223 -0.049 0.000 2.017 110 L HA -0.090 4.242 4.340 -0.012 0.000 0.208 110 L C 2.384 179.198 176.870 -0.093 0.000 1.073 110 L CA 2.233 57.028 54.840 -0.076 0.000 0.745 110 L CB -1.247 40.763 42.059 -0.083 0.000 0.894 110 L HN 0.209 nan 8.230 nan 0.000 0.432 111 G N -1.045 107.711 108.800 -0.073 0.000 2.476 111 G HA2 -0.326 3.626 3.960 -0.012 0.000 0.218 111 G HA3 -0.326 3.626 3.960 -0.012 0.000 0.218 111 G C 1.597 176.473 174.900 -0.040 0.000 1.164 111 G CA 1.202 46.266 45.100 -0.061 0.000 0.768 111 G HN 0.562 nan 8.290 nan 0.000 0.560 112 C N 0.023 119.305 119.300 -0.030 0.000 2.413 112 C HA -0.037 4.415 4.460 -0.012 0.000 0.277 112 C C 3.310 178.292 174.990 -0.014 0.000 1.228 112 C CA 1.283 60.293 59.018 -0.012 0.000 1.731 112 C CB -1.062 26.672 27.740 -0.010 0.000 2.042 112 C HN 0.480 nan 8.230 nan 0.000 0.468 113 S N 0.167 115.848 115.700 -0.032 0.000 2.365 113 S HA -0.214 4.248 4.470 -0.012 0.000 0.225 113 S C 1.866 176.450 174.600 -0.028 0.000 1.039 113 S CA 1.954 60.137 58.200 -0.028 0.000 1.033 113 S CB -0.323 62.848 63.200 -0.048 0.000 0.887 113 S HN 0.554 nan 8.310 nan 0.000 0.447 114 M N 0.810 120.344 119.600 -0.110 0.000 2.065 114 M HA -0.106 4.367 4.480 -0.012 0.000 0.259 114 M C 2.488 178.837 176.300 0.081 0.000 1.069 114 M CA 1.800 57.004 55.300 -0.161 0.000 1.110 114 M CB -0.581 31.788 32.600 -0.386 0.000 1.328 114 M HN 0.465 nan 8.290 nan 0.000 0.405 115 A N 0.303 123.156 122.820 0.056 0.000 1.930 115 A HA -0.107 4.205 4.320 -0.012 0.000 0.217 115 A C 2.096 179.716 177.584 0.059 0.000 1.175 115 A CA 1.352 53.453 52.037 0.107 0.000 0.627 115 A CB -0.930 18.133 19.000 0.105 0.000 0.815 115 A HN 0.458 nan 8.150 nan 0.000 0.443 116 I N 0.694 121.281 120.570 0.028 0.000 2.163 116 I HA -0.301 3.862 4.170 -0.012 0.000 0.243 116 I C 2.953 179.043 176.117 -0.045 0.000 1.085 116 I CA 1.785 63.077 61.300 -0.014 0.000 1.347 116 I CB -0.257 37.747 38.000 0.006 0.000 1.044 116 I HN 0.540 nan 8.210 nan 0.000 0.408 117 S N 0.714 116.447 115.700 0.055 0.000 2.399 117 S HA -0.191 4.271 4.470 -0.012 0.000 0.231 117 S C 1.933 176.495 174.600 -0.062 0.000 1.022 117 S CA 0.964 59.236 58.200 0.120 0.000 0.983 117 S CB -0.340 63.047 63.200 0.312 0.000 0.803 117 S HN 0.401 nan 8.310 nan 0.000 0.480 118 K N 1.578 121.951 120.400 -0.045 0.000 2.062 118 K HA 0.199 4.512 4.320 -0.012 0.000 0.205 118 K C 2.587 178.761 176.600 -0.710 0.000 1.051 118 K CA 1.011 57.189 56.287 -0.181 0.000 0.941 118 K CB -0.535 32.019 32.500 0.090 0.000 0.719 118 K HN 0.471 nan 8.250 nan 0.000 0.440 119 A N 1.678 123.997 122.820 -0.836 0.000 1.908 119 A HA -0.161 4.152 4.320 -0.012 0.000 0.218 119 A C 2.387 179.507 177.584 -0.772 0.000 1.181 119 A CA 1.973 53.295 52.037 -1.191 0.000 0.627 119 A CB -0.760 17.927 19.000 -0.522 0.000 0.818 119 A HN 0.333 nan 8.150 nan 0.000 0.445 120 A N -0.179 122.279 122.820 -0.603 0.000 1.873 120 A HA 0.180 4.493 4.320 -0.012 0.000 0.215 120 A C 2.535 179.543 177.584 -0.960 0.000 1.186 120 A CA 2.088 53.712 52.037 -0.689 0.000 0.616 120 A CB -1.110 17.482 19.000 -0.680 0.000 0.823 120 A HN 1.103 nan 8.150 nan 0.000 0.442 121 A N -0.016 122.163 122.820 -1.069 0.000 1.908 121 A HA 0.068 4.381 4.320 -0.012 0.000 0.218 121 A C 2.518 179.851 177.584 -0.417 0.000 1.181 121 A CA 2.415 54.023 52.037 -0.715 0.000 0.627 121 A CB -1.085 17.701 19.000 -0.357 0.000 0.818 121 A HN 1.110 nan 8.150 nan 0.000 0.445 122 A N -0.275 122.285 122.820 -0.434 0.000 1.902 122 A HA 0.162 4.474 4.320 -0.012 0.000 0.217 122 A C 2.525 179.987 177.584 -0.202 0.000 1.181 122 A CA 2.135 54.020 52.037 -0.253 0.000 0.623 122 A CB -1.069 17.765 19.000 -0.276 0.000 0.818 122 A HN 1.136 nan 8.150 nan 0.000 0.443 123 A N -0.336 122.313 122.820 -0.286 0.000 1.908 123 A HA -0.173 4.140 4.320 -0.012 0.000 0.218 123 A C 2.054 179.548 177.584 -0.150 0.000 1.181 123 A CA 1.798 53.718 52.037 -0.194 0.000 0.627 123 A CB -0.351 18.520 19.000 -0.214 0.000 0.818 123 A HN 0.379 nan 8.150 nan 0.000 0.445 124 K N -1.429 118.857 120.400 -0.191 0.000 2.365 124 K HA 0.035 4.347 4.320 -0.012 0.000 0.199 124 K C 1.117 177.672 176.600 -0.075 0.000 1.045 124 K CA 0.775 57.000 56.287 -0.105 0.000 0.962 124 K CB -0.423 32.039 32.500 -0.063 0.000 0.759 124 K HN 0.849 nan 8.250 nan 0.000 0.469 125 G N 1.902 110.646 108.800 -0.093 0.000 2.225 125 G HA2 -0.227 3.726 3.960 -0.012 0.000 0.264 125 G HA3 -0.227 3.726 3.960 -0.012 0.000 0.264 125 G C 0.035 174.897 174.900 -0.063 0.000 1.060 125 G CA 0.449 45.512 45.100 -0.060 0.000 0.833 125 G HN 0.248 nan 8.290 nan 0.000 0.498 126 V N -3.476 116.383 119.914 -0.091 0.000 2.962 126 V HA 0.972 5.085 4.120 -0.012 0.000 0.313 126 V C -2.134 173.861 176.094 -0.164 0.000 1.099 126 V CA -2.444 59.788 62.300 -0.113 0.000 0.971 126 V CB 2.288 34.058 31.823 -0.089 0.000 1.028 126 V HN 0.144 nan 8.190 nan 0.000 0.430 127 P HA 0.171 nan 4.420 nan 0.000 0.272 127 P C 0.798 177.894 177.300 -0.340 0.000 1.230 127 P CA -0.298 62.614 63.100 -0.314 0.000 0.788 127 P CB 1.123 32.536 31.700 -0.478 0.000 0.949 128 L N 3.290 124.399 121.223 -0.190 0.000 2.010 128 L HA -0.267 4.066 4.340 -0.012 0.000 0.219 128 L C 2.608 179.408 176.870 -0.116 0.000 1.077 128 L CA 2.144 56.915 54.840 -0.115 0.000 0.773 128 L CB -2.003 39.987 42.059 -0.115 0.000 0.892 128 L HN 0.514 nan 8.230 nan 0.000 0.436 129 Y N -1.567 118.688 120.300 -0.074 0.000 2.256 129 Y HA -0.169 4.373 4.550 -0.012 0.000 0.288 129 Y C 2.429 178.303 175.900 -0.044 0.000 1.155 129 Y CA 1.250 59.302 58.100 -0.079 0.000 1.203 129 Y CB -0.982 37.427 38.460 -0.085 0.000 0.980 129 Y HN 0.045 nan 8.280 nan 0.000 0.530 130 R N -0.162 120.045 120.500 -0.489 0.000 2.062 130 R HA -0.157 4.175 4.340 -0.012 0.000 0.229 130 R C 2.204 178.446 176.300 -0.096 0.000 1.128 130 R CA 1.677 57.627 56.100 -0.250 0.000 0.960 130 R CB -1.296 28.803 30.300 -0.335 0.000 0.855 130 R HN 0.574 nan 8.270 nan 0.000 0.432 131 Y N 1.626 121.812 120.300 -0.190 0.000 2.128 131 Y HA -0.200 4.343 4.550 -0.012 0.000 0.284 131 Y C 2.258 178.109 175.900 -0.083 0.000 1.154 131 Y CA 1.602 59.626 58.100 -0.127 0.000 1.149 131 Y CB -0.295 38.083 38.460 -0.138 0.000 0.976 131 Y HN -0.062 nan 8.280 nan 0.000 0.505 132 L N -0.393 120.738 121.223 -0.153 0.000 2.083 132 L HA -0.229 4.103 4.340 -0.012 0.000 0.209 132 L C 2.791 179.568 176.870 -0.154 0.000 1.083 132 L CA 0.975 55.716 54.840 -0.166 0.000 0.752 132 L CB -0.976 41.050 42.059 -0.056 0.000 0.899 132 L HN 0.360 nan 8.230 nan 0.000 0.433 133 A N -0.401 122.359 122.820 -0.099 0.000 1.908 133 A HA -0.206 4.106 4.320 -0.012 0.000 0.218 133 A C 2.526 180.043 177.584 -0.111 0.000 1.181 133 A CA 2.168 54.164 52.037 -0.068 0.000 0.627 133 A CB -0.598 18.395 19.000 -0.012 0.000 0.818 133 A HN 0.381 nan 8.150 nan 0.000 0.445 134 S N -0.047 115.554 115.700 -0.166 0.000 2.356 134 S HA -0.098 4.365 4.470 -0.012 0.000 0.223 134 S C 1.813 176.284 174.600 -0.216 0.000 1.032 134 S CA 1.445 59.536 58.200 -0.182 0.000 1.005 134 S CB -0.489 62.590 63.200 -0.202 0.000 0.867 134 S HN 0.514 nan 8.310 nan 0.000 0.449 135 L N 0.840 121.870 121.223 -0.322 0.000 2.079 135 L HA -0.126 4.207 4.340 -0.012 0.000 0.210 135 L C 2.457 179.239 176.870 -0.146 0.000 1.081 135 L CA 1.275 55.961 54.840 -0.257 0.000 0.752 135 L CB -0.533 41.348 42.059 -0.295 0.000 0.896 135 L HN 0.338 nan 8.230 nan 0.000 0.433 136 A N -0.687 122.060 122.820 -0.122 0.000 2.275 136 A HA 0.306 4.618 4.320 -0.012 0.000 0.212 136 A C 1.688 179.230 177.584 -0.070 0.000 1.201 136 A CA 0.595 52.584 52.037 -0.080 0.000 0.843 136 A CB -0.285 18.679 19.000 -0.060 0.000 0.873 136 A HN 0.482 nan 8.150 nan 0.000 0.492 137 G N -0.023 108.731 108.800 -0.076 0.000 2.225 137 G HA2 -0.250 3.703 3.960 -0.012 0.000 0.267 137 G HA3 -0.250 3.703 3.960 -0.012 0.000 0.267 137 G C 0.297 175.168 174.900 -0.048 0.000 1.024 137 G CA 0.561 45.624 45.100 -0.060 0.000 0.784 137 G HN 0.578 nan 8.290 nan 0.000 0.507 138 T N -0.063 114.463 114.554 -0.047 0.000 2.834 138 T HA 0.295 4.638 4.350 -0.012 0.000 0.298 138 T C 1.662 176.346 174.700 -0.027 0.000 0.966 138 T CA 0.442 62.522 62.100 -0.034 0.000 1.141 138 T CB 1.318 70.170 68.868 -0.028 0.000 0.905 138 T HN 0.402 nan 8.240 nan 0.000 0.535 139 K N 1.680 122.065 120.400 -0.026 0.000 2.243 139 K HA 0.074 4.387 4.320 -0.012 0.000 0.201 139 K C 0.860 177.451 176.600 -0.015 0.000 1.051 139 K CA 0.728 57.002 56.287 -0.021 0.000 0.970 139 K CB 0.401 32.887 32.500 -0.024 0.000 0.755 139 K HN 0.591 nan 8.250 nan 0.000 0.465 140 E N 0.964 121.154 120.200 -0.016 0.000 2.281 140 E HA 0.203 4.545 4.350 -0.012 0.000 0.266 140 E C -1.159 175.434 176.600 -0.012 0.000 0.893 140 E CA -0.355 56.037 56.400 -0.012 0.000 0.798 140 E CB 0.982 30.669 29.700 -0.022 0.000 1.245 140 E HN -0.013 nan 8.360 nan 0.000 0.410 141 L N 4.267 125.491 121.223 0.002 0.000 2.467 141 L HA 0.406 4.739 4.340 -0.012 0.000 0.270 141 L C 0.495 177.349 176.870 -0.027 0.000 1.205 141 L CA 0.153 54.989 54.840 -0.006 0.000 0.828 141 L CB 0.283 42.352 42.059 0.018 0.000 1.101 141 L HN 0.572 nan 8.230 nan 0.000 0.479 142 R N 1.955 122.425 120.500 -0.050 0.000 2.707 142 R HA 0.541 4.873 4.340 -0.012 0.000 0.272 142 R C -1.670 174.586 176.300 -0.073 0.000 1.011 142 R CA -1.085 54.985 56.100 -0.051 0.000 0.893 142 R CB 1.145 31.408 30.300 -0.062 0.000 1.233 142 R HN 0.252 nan 8.270 nan 0.000 0.464 143 L N 2.905 124.117 121.223 -0.019 0.000 2.367 143 L HA 0.397 4.729 4.340 -0.012 0.000 0.275 143 L C -1.908 174.960 176.870 -0.004 0.000 1.129 143 L CA -1.580 53.268 54.840 0.014 0.000 0.839 143 L CB 0.655 42.836 42.059 0.204 0.000 1.133 143 L HN 0.613 nan 8.230 nan 0.000 0.453 144 P HA 0.094 nan 4.420 nan 0.000 0.281 144 P C -0.358 176.955 177.300 0.022 0.000 1.249 144 P CA -0.521 62.534 63.100 -0.076 0.000 0.810 144 P CB 1.829 33.498 31.700 -0.050 0.000 1.008 145 V N 4.142 123.953 119.914 -0.172 0.000 2.529 145 V HA 0.141 4.254 4.120 -0.012 0.000 0.292 145 V C -2.003 174.125 176.094 0.056 0.000 1.028 145 V CA -1.680 60.645 62.300 0.042 0.000 1.074 145 V CB 0.197 32.077 31.823 0.095 0.000 0.958 145 V HN 0.538 nan 8.190 nan 0.000 0.481 146 P HA 0.265 nan 4.420 nan 0.000 0.286 146 P C -1.041 175.914 177.300 -0.576 0.000 1.269 146 P CA -0.382 62.497 63.100 -0.368 0.000 0.787 146 P CB 0.814 32.153 31.700 -0.603 0.000 0.920 147 C N 4.678 123.723 119.300 -0.425 0.000 2.258 147 C HA 0.452 4.904 4.460 -0.012 0.000 0.321 147 C C -0.032 174.842 174.990 -0.193 0.000 1.168 147 C CA -0.458 58.430 59.018 -0.216 0.000 1.531 147 C CB -1.673 26.032 27.740 -0.059 0.000 2.095 147 C HN 0.428 nan 8.230 nan 0.000 0.449 148 F N 2.871 122.860 119.950 0.064 0.000 2.371 148 F HA 0.270 4.791 4.527 -0.011 0.000 0.363 148 F C 0.761 176.595 175.800 0.058 0.000 1.122 148 F CA -0.377 57.645 58.000 0.038 0.000 1.129 148 F CB 0.366 39.391 39.000 0.042 0.000 1.173 148 F HN 0.519 nan 8.300 nan 0.000 0.489 149 N N 3.286 122.124 118.700 0.229 0.000 2.421 149 N HA 0.097 4.830 4.740 -0.012 0.000 0.260 149 N C 0.542 176.169 175.510 0.195 0.000 1.173 149 N CA -0.106 53.065 53.050 0.203 0.000 0.960 149 N CB 0.747 39.361 38.487 0.212 0.000 1.273 149 N HN 0.475 nan 8.380 nan 0.000 0.497 150 V N 1.378 121.417 119.914 0.210 0.000 3.565 150 V HA 0.432 4.545 4.120 -0.012 0.000 0.260 150 V C 0.698 176.910 176.094 0.197 0.000 1.231 150 V CA 0.400 62.828 62.300 0.214 0.000 1.100 150 V CB -0.208 31.776 31.823 0.268 0.000 0.807 150 V HN 0.383 nan 8.190 nan 0.000 0.454 151 I N 2.451 123.136 120.570 0.193 0.000 2.382 151 I HA 0.388 4.551 4.170 -0.012 0.000 0.285 151 I C -0.543 175.697 176.117 0.204 0.000 1.007 151 I CA -0.178 61.207 61.300 0.142 0.000 1.142 151 I CB 1.211 39.188 38.000 -0.039 0.000 1.289 151 I HN 0.250 nan 8.210 nan 0.000 0.453 152 N N 4.256 123.056 118.700 0.165 0.000 2.455 152 N HA 0.589 5.322 4.740 -0.012 0.000 0.280 152 N C 0.051 175.662 175.510 0.169 0.000 1.055 152 N CA -0.299 52.868 53.050 0.194 0.000 0.961 152 N CB 1.998 40.587 38.487 0.171 0.000 1.121 152 N HN 0.727 nan 8.380 nan 0.000 0.476 153 G N 0.118 109.039 108.800 0.202 0.000 3.058 153 G HA2 0.677 4.629 3.960 -0.012 0.000 0.282 153 G HA3 0.677 4.629 3.960 -0.012 0.000 0.282 153 G C 0.155 175.133 174.900 0.130 0.000 1.248 153 G CA -0.110 45.091 45.100 0.168 0.000 0.822 153 G HN 0.773 nan 8.290 nan 0.000 0.579 154 G N 0.033 108.931 108.800 0.164 0.000 2.594 154 G HA2 -0.323 3.630 3.960 -0.012 0.000 0.297 154 G HA3 -0.323 3.630 3.960 -0.012 0.000 0.297 154 G C 1.056 176.062 174.900 0.177 0.000 1.273 154 G CA 0.904 46.135 45.100 0.218 0.000 0.974 154 G HN 0.828 nan 8.290 nan 0.000 0.552 155 K N 0.300 120.822 120.400 0.203 0.000 2.519 155 K HA -0.025 4.288 4.320 -0.012 0.000 0.196 155 K C 1.796 178.548 176.600 0.253 0.000 1.041 155 K CA 1.303 57.715 56.287 0.208 0.000 0.954 155 K CB -0.161 32.468 32.500 0.216 0.000 0.774 155 K HN 0.688 nan 8.250 nan 0.000 0.480 156 H N -0.854 118.278 119.070 0.105 0.000 2.553 156 H HA 0.257 4.805 4.556 -0.013 0.000 0.265 156 H C 0.220 175.585 175.328 0.060 0.000 0.964 156 H CA -0.531 55.560 56.048 0.072 0.000 1.156 156 H CB 0.629 30.434 29.762 0.072 0.000 1.411 156 H HN 0.093 nan 8.280 nan 0.000 0.558 157 A N -0.801 122.118 122.820 0.165 0.000 2.606 157 A HA 0.546 4.858 4.320 -0.012 0.000 0.293 157 A C 0.689 178.297 177.584 0.040 0.000 1.082 157 A CA -0.115 51.977 52.037 0.091 0.000 0.685 157 A CB 1.110 20.161 19.000 0.086 0.000 1.284 157 A HN 0.226 nan 8.150 nan 0.000 0.408 158 G N 0.409 109.217 108.800 0.012 0.000 2.195 158 G HA2 0.073 4.025 3.960 -0.012 0.000 0.224 158 G HA3 0.073 4.025 3.960 -0.012 0.000 0.224 158 G C -0.141 174.746 174.900 -0.022 0.000 0.990 158 G CA 0.838 45.943 45.100 0.009 0.000 0.639 158 G HN 2.549 nan 8.290 nan 0.000 0.514 159 N N -2.453 116.218 118.700 -0.047 0.000 3.717 159 N HA 0.613 5.346 4.740 -0.012 0.000 0.239 159 N C 0.756 176.199 175.510 -0.112 0.000 1.388 159 N CA 0.542 53.546 53.050 -0.077 0.000 0.828 159 N CB 0.339 38.777 38.487 -0.082 0.000 1.468 159 N HN 1.038 nan 8.380 nan 0.000 0.445 160 A N -0.749 121.999 122.820 -0.120 0.000 2.067 160 A HA 0.166 4.479 4.320 -0.012 0.000 0.217 160 A C 0.709 178.207 177.584 -0.143 0.000 1.156 160 A CA 0.436 52.385 52.037 -0.146 0.000 0.683 160 A CB -0.540 18.389 19.000 -0.120 0.000 0.808 160 A HN 0.592 nan 8.150 nan 0.000 0.455 161 L N 1.978 123.146 121.223 -0.091 0.000 2.700 161 L HA 0.069 4.401 4.340 -0.012 0.000 0.272 161 L C -1.097 175.802 176.870 0.048 0.000 1.176 161 L CA -1.065 53.765 54.840 -0.016 0.000 0.961 161 L CB 0.484 42.550 42.059 0.011 0.000 1.249 161 L HN 0.095 nan 8.230 nan 0.000 0.487 162 P HA -0.102 nan 4.420 nan 0.000 0.221 162 P C 0.422 178.042 177.300 0.533 0.000 1.155 162 P CA 0.844 64.098 63.100 0.256 0.000 0.812 162 P CB 0.136 31.916 31.700 0.134 0.000 0.801 163 F N 0.167 120.286 119.950 0.281 0.000 2.371 163 F HA 0.215 4.734 4.527 -0.012 0.000 0.329 163 F C 2.285 178.192 175.800 0.178 0.000 1.107 163 F CA -0.850 57.276 58.000 0.210 0.000 1.137 163 F CB 1.453 40.570 39.000 0.194 0.000 1.214 163 F HN -0.131 nan 8.300 nan 0.000 0.536 164 Q N 1.164 121.090 119.800 0.210 0.000 2.134 164 Q HA 0.030 4.363 4.340 -0.012 0.000 0.195 164 Q C -0.576 175.481 176.000 0.096 0.000 0.958 164 Q CA 0.978 56.816 55.803 0.060 0.000 0.840 164 Q CB 0.479 29.139 28.738 -0.131 0.000 0.918 164 Q HN 0.653 nan 8.270 nan 0.000 0.467 165 E N -0.307 119.897 120.200 0.007 0.000 2.263 165 E HA 0.317 4.659 4.350 -0.012 0.000 0.268 165 E C -1.675 174.843 176.600 -0.137 0.000 0.884 165 E CA -0.369 56.065 56.400 0.057 0.000 0.766 165 E CB 1.687 31.419 29.700 0.053 0.000 1.196 165 E HN 0.060 nan 8.360 nan 0.000 0.416 166 F N 2.941 122.903 119.950 0.019 0.000 2.403 166 F HA 0.455 4.976 4.527 -0.011 0.000 0.355 166 F C 0.072 175.868 175.800 -0.006 0.000 1.119 166 F CA -0.634 57.339 58.000 -0.045 0.000 1.007 166 F CB 1.054 40.006 39.000 -0.079 0.000 1.194 166 F HN 0.179 nan 8.300 nan 0.000 0.443 167 M N 5.207 124.861 119.600 0.089 0.000 2.598 167 M HA 0.637 5.109 4.480 -0.012 0.000 0.317 167 M C -0.626 175.738 176.300 0.106 0.000 1.179 167 M CA -0.960 54.407 55.300 0.110 0.000 0.936 167 M CB 2.781 35.420 32.600 0.066 0.000 1.713 167 M HN 0.490 nan 8.290 nan 0.000 0.460 168 I N -0.401 120.289 120.570 0.200 0.000 2.530 168 I HA 0.977 5.139 4.170 -0.012 0.000 0.297 168 I C -1.036 175.338 176.117 0.428 0.000 1.011 168 I CA -0.795 60.669 61.300 0.274 0.000 1.107 168 I CB 2.008 40.114 38.000 0.178 0.000 1.285 168 I HN 0.720 nan 8.210 nan 0.000 0.436 169 A N 6.160 129.228 122.820 0.413 0.000 2.385 169 A HA 0.704 5.017 4.320 -0.012 0.000 0.290 169 A C -2.690 174.911 177.584 0.028 0.000 1.094 169 A CA -1.473 50.692 52.037 0.213 0.000 0.729 169 A CB 1.122 20.137 19.000 0.026 0.000 1.194 169 A HN 0.613 nan 8.150 nan 0.000 0.442 170 P HA 0.082 nan 4.420 nan 0.000 0.235 170 P C 1.210 178.367 177.300 -0.238 0.000 1.765 170 P CA 0.136 62.706 63.100 -0.883 0.000 1.034 170 P CB -0.273 31.005 31.700 -0.703 0.000 1.984 171 V N -0.903 118.948 119.914 -0.105 0.000 2.720 171 V HA -0.133 3.979 4.120 -0.012 0.000 0.256 171 V C 1.479 177.661 176.094 0.146 0.000 1.082 171 V CA 1.425 63.800 62.300 0.125 0.000 1.101 171 V CB -1.099 30.820 31.823 0.160 0.000 0.693 171 V HN 0.064 nan 8.190 nan 0.000 0.479 172 K N 1.209 121.626 120.400 0.029 0.000 2.374 172 K HA 0.511 4.824 4.320 -0.012 0.000 0.196 172 K C 0.953 177.570 176.600 0.028 0.000 1.023 172 K CA 0.489 56.806 56.287 0.050 0.000 1.103 172 K CB -0.146 32.366 32.500 0.019 0.000 0.848 172 K HN 0.643 nan 8.250 nan 0.000 0.528 173 A N 1.231 124.048 122.820 -0.005 0.000 2.448 173 A HA 0.153 4.465 4.320 -0.012 0.000 0.239 173 A C 1.178 178.733 177.584 -0.049 0.000 1.080 173 A CA 0.587 52.549 52.037 -0.125 0.000 0.779 173 A CB 0.131 18.939 19.000 -0.321 0.000 1.026 173 A HN 0.344 nan 8.150 nan 0.000 0.499 174 T N -2.188 112.255 114.554 -0.185 0.000 3.044 174 T HA 0.399 4.742 4.350 -0.012 0.000 0.260 174 T C 0.381 174.953 174.700 -0.212 0.000 1.019 174 T CA 0.535 62.599 62.100 -0.060 0.000 0.921 174 T CB -0.597 68.266 68.868 -0.008 0.000 1.053 174 T HN 1.455 nan 8.240 nan 0.000 0.533 175 S N -0.632 114.690 115.700 -0.629 0.000 2.607 175 S HA 0.609 5.071 4.470 -0.012 0.000 0.273 175 S C 0.103 174.062 174.600 -1.068 0.000 1.148 175 S CA -0.908 56.931 58.200 -0.603 0.000 0.833 175 S CB 0.994 64.061 63.200 -0.221 0.000 1.130 175 S HN -0.041 nan 8.310 nan 0.000 0.470 176 F N 2.066 121.643 119.950 -0.621 0.000 2.134 176 F HA -0.016 4.504 4.527 -0.012 0.000 0.299 176 F C 2.530 178.209 175.800 -0.201 0.000 1.097 176 F CA 2.243 60.064 58.000 -0.299 0.000 1.264 176 F CB -0.624 38.400 39.000 0.040 0.000 1.001 176 F HN 0.656 nan 8.300 nan 0.000 0.479 177 S N -0.060 115.577 115.700 -0.104 0.000 2.359 177 S HA -0.321 4.142 4.470 -0.012 0.000 0.223 177 S C 2.050 176.516 174.600 -0.225 0.000 1.039 177 S CA 1.788 59.922 58.200 -0.111 0.000 1.042 177 S CB -0.550 62.628 63.200 -0.037 0.000 0.915 177 S HN 0.593 nan 8.310 nan 0.000 0.439 178 E N 0.691 120.730 120.200 -0.269 0.000 2.051 178 E HA -0.152 4.191 4.350 -0.012 0.000 0.192 178 E C 2.203 178.605 176.600 -0.329 0.000 0.991 178 E CA 0.977 57.217 56.400 -0.266 0.000 0.799 178 E CB -0.275 29.269 29.700 -0.260 0.000 0.748 178 E HN 0.465 nan 8.360 nan 0.000 0.449 179 A N 1.138 123.673 122.820 -0.475 0.000 1.892 179 A HA -0.217 4.096 4.320 -0.012 0.000 0.218 179 A C 2.154 179.602 177.584 -0.228 0.000 1.188 179 A CA 1.628 53.440 52.037 -0.376 0.000 0.631 179 A CB -0.754 18.012 19.000 -0.390 0.000 0.822 179 A HN 0.394 nan 8.150 nan 0.000 0.447 180 L N -0.354 120.626 121.223 -0.405 0.000 2.072 180 L HA -0.054 4.278 4.340 -0.012 0.000 0.205 180 L C 2.470 179.256 176.870 -0.141 0.000 1.079 180 L CA 2.374 57.086 54.840 -0.212 0.000 0.752 180 L CB -0.632 41.236 42.059 -0.320 0.000 0.906 180 L HN 0.486 nan 8.230 nan 0.000 0.436 181 R N -0.841 119.577 120.500 -0.136 0.000 2.083 181 R HA -0.190 4.142 4.340 -0.012 0.000 0.237 181 R C 2.247 178.525 176.300 -0.038 0.000 1.137 181 R CA 2.173 58.233 56.100 -0.066 0.000 0.951 181 R CB -0.331 29.943 30.300 -0.044 0.000 0.851 181 R HN 0.371 nan 8.270 nan 0.000 0.434 182 M N -0.259 119.287 119.600 -0.089 0.000 2.080 182 M HA -0.118 4.355 4.480 -0.012 0.000 0.260 182 M C 2.321 178.736 176.300 0.191 0.000 1.068 182 M CA 1.949 57.211 55.300 -0.063 0.000 1.109 182 M CB -0.517 31.910 32.600 -0.288 0.000 1.342 182 M HN 0.467 nan 8.290 nan 0.000 0.405 183 G N -0.777 108.079 108.800 0.092 0.000 2.446 183 G HA2 -0.274 3.679 3.960 -0.012 0.000 0.217 183 G HA3 -0.274 3.679 3.960 -0.012 0.000 0.217 183 G C 1.591 176.240 174.900 -0.418 0.000 1.168 183 G CA 1.340 46.289 45.100 -0.252 0.000 0.771 183 G HN 0.473 nan 8.290 nan 0.000 0.551 184 S N 0.287 115.766 115.700 -0.369 0.000 2.356 184 S HA -0.126 4.337 4.470 -0.012 0.000 0.223 184 S C 2.259 176.763 174.600 -0.161 0.000 1.032 184 S CA 1.936 59.949 58.200 -0.312 0.000 1.005 184 S CB -0.352 62.749 63.200 -0.165 0.000 0.867 184 S HN 0.579 nan 8.310 nan 0.000 0.449 185 E N -0.019 120.207 120.200 0.044 0.000 2.085 185 E HA -0.107 4.235 4.350 -0.012 0.000 0.194 185 E C 2.142 178.798 176.600 0.093 0.000 0.994 185 E CA 1.494 57.991 56.400 0.162 0.000 0.801 185 E CB -0.201 29.651 29.700 0.253 0.000 0.743 185 E HN 0.400 nan 8.360 nan 0.000 0.453 186 V N 0.612 120.548 119.914 0.038 0.000 2.358 186 V HA -0.267 3.845 4.120 -0.012 0.000 0.246 186 V C 2.019 178.086 176.094 -0.044 0.000 1.047 186 V CA 1.822 64.079 62.300 -0.072 0.000 1.035 186 V CB -0.590 31.042 31.823 -0.318 0.000 0.658 186 V HN 0.315 nan 8.190 nan 0.000 0.452 187 Y N 1.100 121.283 120.300 -0.195 0.000 2.128 187 Y HA -0.327 4.217 4.550 -0.011 0.000 0.284 187 Y C 2.560 178.459 175.900 -0.002 0.000 1.154 187 Y CA 2.288 60.304 58.100 -0.140 0.000 1.149 187 Y CB -0.512 37.736 38.460 -0.354 0.000 0.976 187 Y HN 0.431 nan 8.280 nan 0.000 0.505 188 H N -1.634 117.511 119.070 0.125 0.000 2.353 188 H HA -0.137 4.411 4.556 -0.013 0.000 0.300 188 H C 2.439 177.734 175.328 -0.056 0.000 1.090 188 H CA 1.361 57.434 56.048 0.041 0.000 1.327 188 H CB -0.160 29.650 29.762 0.079 0.000 1.383 188 H HN 0.239 nan 8.280 nan 0.000 0.508 189 S N 0.608 116.336 115.700 0.047 0.000 2.368 189 S HA -0.140 4.322 4.470 -0.012 0.000 0.225 189 S C 2.090 176.624 174.600 -0.109 0.000 1.030 189 S CA 0.986 59.165 58.200 -0.036 0.000 0.999 189 S CB -0.275 62.897 63.200 -0.045 0.000 0.844 189 S HN 0.197 nan 8.310 nan 0.000 0.459 190 L N 2.252 123.397 121.223 -0.130 0.000 2.042 190 L HA -0.050 4.283 4.340 -0.012 0.000 0.210 190 L C 2.302 178.903 176.870 -0.449 0.000 1.076 190 L CA 1.743 56.462 54.840 -0.201 0.000 0.749 190 L CB -0.586 41.421 42.059 -0.088 0.000 0.893 190 L HN 0.161 nan 8.230 nan 0.000 0.432 191 R N -0.714 119.431 120.500 -0.591 0.000 2.096 191 R HA -0.171 4.161 4.340 -0.012 0.000 0.240 191 R C 2.181 178.213 176.300 -0.447 0.000 1.139 191 R CA 1.656 57.243 56.100 -0.855 0.000 0.952 191 R CB -0.897 29.144 30.300 -0.432 0.000 0.854 191 R HN 0.553 nan 8.270 nan 0.000 0.436 192 G N 0.733 109.383 108.800 -0.250 0.000 2.422 192 G HA2 -0.238 3.715 3.960 -0.012 0.000 0.218 192 G HA3 -0.238 3.715 3.960 -0.012 0.000 0.218 192 G C 1.461 176.259 174.900 -0.170 0.000 1.146 192 G CA 0.940 45.939 45.100 -0.169 0.000 0.769 192 G HN 0.303 nan 8.290 nan 0.000 0.547 193 I N 0.309 120.770 120.570 -0.182 0.000 2.252 193 I HA -0.086 4.076 4.170 -0.012 0.000 0.245 193 I C 2.633 178.658 176.117 -0.153 0.000 1.102 193 I CA 0.717 61.925 61.300 -0.153 0.000 1.385 193 I CB -0.116 37.803 38.000 -0.134 0.000 1.064 193 I HN 0.136 nan 8.210 nan 0.000 0.414 194 I N 0.584 121.040 120.570 -0.190 0.000 2.202 194 I HA -0.316 3.847 4.170 -0.012 0.000 0.242 194 I C 2.612 178.697 176.117 -0.054 0.000 1.091 194 I CA 1.378 62.631 61.300 -0.078 0.000 1.368 194 I CB -0.333 37.512 38.000 -0.258 0.000 1.058 194 I HN 0.180 nan 8.210 nan 0.000 0.410 195 K N 1.434 121.740 120.400 -0.157 0.000 2.063 195 K HA -0.270 4.042 4.320 -0.012 0.000 0.208 195 K C 2.236 178.782 176.600 -0.090 0.000 1.048 195 K CA 1.726 57.949 56.287 -0.107 0.000 0.928 195 K CB -0.074 32.351 32.500 -0.124 0.000 0.713 195 K HN 0.107 nan 8.250 nan 0.000 0.442 196 K N 0.703 121.033 120.400 -0.115 0.000 2.097 196 K HA -0.172 4.140 4.320 -0.012 0.000 0.205 196 K C 2.140 178.642 176.600 -0.164 0.000 1.050 196 K CA 1.508 57.723 56.287 -0.120 0.000 0.938 196 K CB 0.028 32.457 32.500 -0.118 0.000 0.718 196 K HN 0.059 nan 8.250 nan 0.000 0.442 197 K N -0.921 119.334 120.400 -0.243 0.000 2.076 197 K HA -0.093 4.220 4.320 -0.012 0.000 0.204 197 K C 1.137 177.404 176.600 -0.555 0.000 1.051 197 K CA 1.180 57.186 56.287 -0.468 0.000 0.949 197 K CB 0.156 32.228 32.500 -0.712 0.000 0.726 197 K HN 0.141 nan 8.250 nan 0.000 0.443 198 Y N -0.727 119.518 120.300 -0.092 0.000 2.444 198 Y HA 0.316 4.860 4.550 -0.010 0.000 0.252 198 Y C 0.690 176.547 175.900 -0.071 0.000 1.091 198 Y CA 0.197 58.249 58.100 -0.080 0.000 1.276 198 Y CB 1.386 39.792 38.460 -0.089 0.000 1.170 198 Y HN 0.223 nan 8.280 nan 0.000 0.517 199 G N 0.385 109.205 108.800 0.034 0.000 2.663 199 G HA2 -0.216 3.737 3.960 -0.012 0.000 0.686 199 G HA3 -0.216 3.737 3.960 -0.012 0.000 0.686 199 G C 0.255 175.156 174.900 0.001 0.000 1.288 199 G CA -0.224 44.878 45.100 0.003 0.000 0.836 199 G HN 0.102 nan 8.290 nan 0.000 0.584 200 Q N -0.586 119.208 119.800 -0.011 0.000 2.118 200 Q HA -0.191 4.142 4.340 -0.012 0.000 0.211 200 Q C 1.810 177.809 176.000 -0.001 0.000 0.998 200 Q CA 2.136 57.932 55.803 -0.012 0.000 0.872 200 Q CB -0.135 28.599 28.738 -0.007 0.000 0.925 200 Q HN 0.649 nan 8.270 nan 0.000 0.414 201 D N -0.624 119.779 120.400 0.006 0.000 2.392 201 D HA -0.042 4.590 4.640 -0.012 0.000 0.228 201 D C 1.078 177.383 176.300 0.009 0.000 1.003 201 D CA 0.701 54.707 54.000 0.010 0.000 0.917 201 D CB 0.119 40.923 40.800 0.008 0.000 0.890 201 D HN 0.256 nan 8.370 nan 0.000 0.532 202 A N 0.288 123.111 122.820 0.004 0.000 2.238 202 A HA 0.067 4.380 4.320 -0.012 0.000 0.210 202 A C 1.841 179.417 177.584 -0.014 0.000 1.179 202 A CA 0.128 52.155 52.037 -0.017 0.000 0.827 202 A CB 0.152 19.157 19.000 0.008 0.000 0.856 202 A HN 0.186 nan 8.150 nan 0.000 0.488 203 V N -2.727 117.191 119.914 0.006 0.000 3.376 203 V HA 0.209 4.321 4.120 -0.012 0.000 0.313 203 V C -0.121 176.121 176.094 0.246 0.000 1.393 203 V CA -0.954 61.378 62.300 0.053 0.000 1.125 203 V CB -1.134 30.620 31.823 -0.116 0.000 1.037 203 V HN 0.295 nan 8.190 nan 0.000 0.440 204 N N 2.167 120.962 118.700 0.158 0.000 2.371 204 N HA 0.341 5.074 4.740 -0.012 0.000 0.243 204 N C -0.032 175.581 175.510 0.171 0.000 1.287 204 N CA 0.577 53.716 53.050 0.148 0.000 0.911 204 N CB 2.032 40.570 38.487 0.084 0.000 1.142 204 N HN 0.505 nan 8.380 nan 0.000 0.451 205 V N -2.706 117.276 119.914 0.113 0.000 2.769 205 V HA 0.846 4.958 4.120 -0.012 0.000 0.312 205 V C 0.799 176.926 176.094 0.055 0.000 1.058 205 V CA -0.862 61.480 62.300 0.070 0.000 0.952 205 V CB 1.147 32.981 31.823 0.018 0.000 1.019 205 V HN 0.632 nan 8.190 nan 0.000 0.445 206 G N 1.053 109.884 108.800 0.052 0.000 2.535 206 G HA2 0.295 4.247 3.960 -0.012 0.000 0.282 206 G HA3 0.295 4.247 3.960 -0.012 0.000 0.282 206 G C 0.203 175.124 174.900 0.036 0.000 1.350 206 G CA 0.066 45.203 45.100 0.062 0.000 1.039 206 G HN 0.791 nan 8.290 nan 0.000 0.509 207 D N -0.405 120.011 120.400 0.027 0.000 2.178 207 D HA -0.074 4.558 4.640 -0.012 0.000 0.201 207 D C 1.811 178.076 176.300 -0.058 0.000 0.980 207 D CA 1.112 55.087 54.000 -0.041 0.000 0.842 207 D CB 0.215 40.940 40.800 -0.126 0.000 0.948 207 D HN 0.604 nan 8.370 nan 0.000 0.472 208 E N -0.815 119.371 120.200 -0.024 0.000 2.465 208 E HA 0.275 4.618 4.350 -0.012 0.000 0.195 208 E C 0.993 177.611 176.600 0.030 0.000 1.028 208 E CA 0.135 56.550 56.400 0.025 0.000 0.899 208 E CB 0.732 30.489 29.700 0.096 0.000 1.032 208 E HN 0.241 nan 8.360 nan 0.000 0.468 209 G N 1.209 110.005 108.800 -0.007 0.000 2.176 209 G HA2 -0.260 3.692 3.960 -0.012 0.000 0.253 209 G HA3 -0.260 3.692 3.960 -0.012 0.000 0.253 209 G C 0.586 175.423 174.900 -0.105 0.000 0.979 209 G CA -0.170 44.890 45.100 -0.066 0.000 0.641 209 G HN 0.473 nan 8.290 nan 0.000 0.530 210 G N -0.443 108.337 108.800 -0.033 0.000 2.572 210 G HA2 0.550 4.503 3.960 -0.012 0.000 0.261 210 G HA3 0.550 4.503 3.960 -0.012 0.000 0.261 210 G C 0.040 174.860 174.900 -0.133 0.000 1.197 210 G CA -0.623 44.451 45.100 -0.043 0.000 0.870 210 G HN 0.268 nan 8.290 nan 0.000 0.548 211 F N -0.019 120.006 119.950 0.125 0.000 2.518 211 F HA 0.395 4.916 4.527 -0.010 0.000 0.359 211 F C 1.019 176.816 175.800 -0.004 0.000 1.118 211 F CA -0.051 57.960 58.000 0.018 0.000 1.287 211 F CB 1.277 40.232 39.000 -0.075 0.000 1.132 211 F HN 0.441 nan 8.300 nan 0.000 0.587 212 A N 4.675 127.601 122.820 0.177 0.000 3.150 212 A HA 0.425 4.738 4.320 -0.012 0.000 0.328 212 A C -2.457 175.112 177.584 -0.025 0.000 1.104 212 A CA -1.401 50.672 52.037 0.061 0.000 0.937 212 A CB -0.889 18.146 19.000 0.058 0.000 1.073 212 A HN 0.395 nan 8.150 nan 0.000 0.497 213 P HA 0.235 nan 4.420 nan 0.000 0.274 213 P C -2.822 174.279 177.300 -0.330 0.000 1.246 213 P CA -1.496 61.419 63.100 -0.308 0.000 0.795 213 P CB 0.395 31.749 31.700 -0.577 0.000 1.006 214 P HA 0.308 nan 4.420 nan 0.000 0.225 214 P C -0.390 176.743 177.300 -0.278 0.000 1.813 214 P CA 0.234 63.192 63.100 -0.237 0.000 1.013 214 P CB -0.432 31.188 31.700 -0.132 0.000 1.961 215 I N 1.549 121.948 120.570 -0.286 0.000 2.493 215 I HA 0.297 4.459 4.170 -0.012 0.000 0.298 215 I C 1.496 177.530 176.117 -0.137 0.000 0.998 215 I CA -0.667 60.497 61.300 -0.227 0.000 1.137 215 I CB 2.753 40.579 38.000 -0.291 0.000 1.310 215 I HN 0.021 nan 8.210 nan 0.000 0.445 216 K N 2.476 122.820 120.400 -0.093 0.000 2.240 216 K HA 0.029 4.342 4.320 -0.012 0.000 0.202 216 K C 0.385 176.951 176.600 -0.056 0.000 1.053 216 K CA 0.103 56.345 56.287 -0.076 0.000 0.973 216 K CB 0.274 32.734 32.500 -0.066 0.000 0.924 216 K HN 0.636 nan 8.250 nan 0.000 0.477 217 D N 1.518 121.895 120.400 -0.037 0.000 2.417 217 D HA -0.045 4.588 4.640 -0.012 0.000 0.250 217 D C 1.258 177.576 176.300 0.030 0.000 1.166 217 D CA -0.040 53.958 54.000 -0.004 0.000 0.881 217 D CB 0.771 41.580 40.800 0.014 0.000 1.164 217 D HN 0.340 nan 8.370 nan 0.000 0.467 218 I N 0.852 121.482 120.570 0.099 0.000 2.830 218 I HA -0.084 4.078 4.170 -0.012 0.000 0.263 218 I C 0.863 177.246 176.117 0.443 0.000 1.230 218 I CA 0.665 62.155 61.300 0.317 0.000 1.480 218 I CB -0.308 37.867 38.000 0.292 0.000 1.095 218 I HN 0.177 nan 8.210 nan 0.000 0.455 219 N N 1.242 120.131 118.700 0.315 0.000 2.416 219 N HA -0.117 4.616 4.740 -0.012 0.000 0.177 219 N C 1.803 177.354 175.510 0.068 0.000 1.036 219 N CA 0.698 53.926 53.050 0.296 0.000 0.901 219 N CB -0.070 38.609 38.487 0.320 0.000 0.976 219 N HN 0.514 nan 8.380 nan 0.000 0.444 220 E N 1.069 121.271 120.200 0.002 0.000 2.110 220 E HA -0.089 4.254 4.350 -0.012 0.000 0.193 220 E C -0.855 175.651 176.600 -0.157 0.000 0.988 220 E CA 0.902 57.274 56.400 -0.047 0.000 0.804 220 E CB -0.273 29.414 29.700 -0.022 0.000 0.745 220 E HN 0.282 nan 8.360 nan 0.000 0.458 221 P HA -0.127 nan 4.420 nan 0.000 0.222 221 P C 1.040 178.133 177.300 -0.345 0.000 1.147 221 P CA 0.940 63.755 63.100 -0.475 0.000 0.790 221 P CB -0.005 31.021 31.700 -1.124 0.000 0.780 222 L N -0.483 120.520 121.223 -0.367 0.000 2.017 222 L HA -0.090 4.243 4.340 -0.012 0.000 0.208 222 L C -0.338 176.281 176.870 -0.418 0.000 1.073 222 L CA 1.941 56.429 54.840 -0.587 0.000 0.745 222 L CB -2.382 38.964 42.059 -1.188 0.000 0.894 222 L HN 0.041 nan 8.230 nan 0.000 0.432 223 P HA -0.153 nan 4.420 nan 0.000 0.218 223 P C 1.823 179.110 177.300 -0.022 0.000 1.149 223 P CA 1.432 64.560 63.100 0.045 0.000 0.817 223 P CB 0.024 31.778 31.700 0.089 0.000 0.785 224 I N -1.230 119.300 120.570 -0.068 0.000 2.179 224 I HA -0.232 3.930 4.170 -0.012 0.000 0.242 224 I C 2.316 178.383 176.117 -0.083 0.000 1.088 224 I CA 1.332 62.592 61.300 -0.068 0.000 1.357 224 I CB -0.681 37.285 38.000 -0.056 0.000 1.051 224 I HN -0.103 nan 8.210 nan 0.000 0.409 225 L N -0.291 120.866 121.223 -0.110 0.000 2.012 225 L HA -0.253 4.080 4.340 -0.012 0.000 0.210 225 L C 2.752 179.569 176.870 -0.090 0.000 1.073 225 L CA 1.212 55.990 54.840 -0.104 0.000 0.748 225 L CB -0.583 41.407 42.059 -0.115 0.000 0.891 225 L HN 0.303 nan 8.230 nan 0.000 0.431 226 M N -0.569 119.002 119.600 -0.048 0.000 2.117 226 M HA -0.214 4.259 4.480 -0.012 0.000 0.262 226 M C 2.122 178.412 176.300 -0.016 0.000 1.065 226 M CA 1.532 56.837 55.300 0.007 0.000 1.114 226 M CB -1.155 31.507 32.600 0.104 0.000 1.361 226 M HN 0.309 nan 8.290 nan 0.000 0.408 227 E N 0.320 120.505 120.200 -0.026 0.000 2.058 227 E HA -0.174 4.169 4.350 -0.012 0.000 0.194 227 E C 2.027 178.589 176.600 -0.065 0.000 0.997 227 E CA 1.522 57.898 56.400 -0.040 0.000 0.801 227 E CB 0.078 29.750 29.700 -0.046 0.000 0.746 227 E HN 0.445 nan 8.360 nan 0.000 0.450 228 A N 1.020 123.788 122.820 -0.086 0.000 1.883 228 A HA -0.191 4.122 4.320 -0.012 0.000 0.217 228 A C 2.171 179.677 177.584 -0.130 0.000 1.186 228 A CA 1.478 53.450 52.037 -0.107 0.000 0.624 228 A CB -0.706 18.224 19.000 -0.116 0.000 0.822 228 A HN 0.327 nan 8.150 nan 0.000 0.444 229 I N -0.584 119.889 120.570 -0.161 0.000 2.151 229 I HA -0.298 3.864 4.170 -0.012 0.000 0.243 229 I C 2.586 178.669 176.117 -0.057 0.000 1.080 229 I CA 1.994 63.188 61.300 -0.177 0.000 1.339 229 I CB -0.290 37.612 38.000 -0.163 0.000 1.039 229 I HN 0.500 nan 8.210 nan 0.000 0.409 230 E N 1.252 121.428 120.200 -0.041 0.000 2.047 230 E HA -0.282 4.060 4.350 -0.012 0.000 0.191 230 E C 2.066 178.631 176.600 -0.058 0.000 0.987 230 E CA 1.690 58.074 56.400 -0.027 0.000 0.799 230 E CB -0.188 29.502 29.700 -0.017 0.000 0.752 230 E HN 0.423 nan 8.360 nan 0.000 0.449 231 E N -0.595 119.564 120.200 -0.068 0.000 2.110 231 E HA -0.163 4.180 4.350 -0.012 0.000 0.193 231 E C 1.699 178.240 176.600 -0.098 0.000 0.988 231 E CA 0.950 57.305 56.400 -0.074 0.000 0.804 231 E CB -0.246 29.412 29.700 -0.069 0.000 0.745 231 E HN 0.363 nan 8.360 nan 0.000 0.458 232 A N -0.040 122.708 122.820 -0.120 0.000 2.209 232 A HA 0.109 4.421 4.320 -0.012 0.000 0.212 232 A C 1.685 179.027 177.584 -0.404 0.000 1.158 232 A CA 1.118 53.053 52.037 -0.170 0.000 0.742 232 A CB -0.500 18.453 19.000 -0.078 0.000 0.790 232 A HN 0.480 nan 8.150 nan 0.000 0.472 233 G N -1.730 106.875 108.800 -0.324 0.000 2.132 233 G HA2 -0.208 3.745 3.960 -0.012 0.000 0.234 233 G HA3 -0.208 3.745 3.960 -0.012 0.000 0.234 233 G C 0.178 174.882 174.900 -0.328 0.000 0.989 233 G CA 0.361 45.263 45.100 -0.330 0.000 0.676 233 G HN 0.680 nan 8.290 nan 0.000 0.522 234 H N -0.410 118.716 119.070 0.093 0.000 2.467 234 H HA 0.237 4.787 4.556 -0.011 0.000 0.275 234 H C 1.283 176.723 175.328 0.187 0.000 1.131 234 H CA -0.213 55.942 56.048 0.179 0.000 0.989 234 H CB 0.247 30.225 29.762 0.361 0.000 1.696 234 H HN 0.565 nan 8.280 nan 0.000 0.574 235 R N 0.668 121.269 120.500 0.169 0.000 2.523 235 R HA 0.046 4.378 4.340 -0.012 0.000 0.281 235 R C 1.054 177.446 176.300 0.155 0.000 0.969 235 R CA 1.511 57.691 56.100 0.134 0.000 1.093 235 R CB -0.031 30.312 30.300 0.071 0.000 0.917 235 R HN 0.653 nan 8.270 nan 0.000 0.408 236 G N 3.651 112.543 108.800 0.153 0.000 2.225 236 G HA2 -0.265 3.688 3.960 -0.012 0.000 0.254 236 G HA3 -0.265 3.688 3.960 -0.012 0.000 0.254 236 G C 0.729 175.708 174.900 0.132 0.000 0.988 236 G CA 0.336 45.510 45.100 0.123 0.000 0.625 236 G HN 0.583 nan 8.290 nan 0.000 0.527 237 K N -0.454 120.062 120.400 0.192 0.000 2.400 237 K HA 0.387 4.700 4.320 -0.012 0.000 0.194 237 K C 0.382 176.956 176.600 -0.044 0.000 1.033 237 K CA 0.233 56.567 56.287 0.078 0.000 1.021 237 K CB 0.123 32.653 32.500 0.051 0.000 0.808 237 K HN 0.428 nan 8.250 nan 0.000 0.505 238 F N -0.042 119.945 119.950 0.061 0.000 2.538 238 F HA 0.517 5.037 4.527 -0.011 0.000 0.325 238 F C 0.312 176.112 175.800 -0.000 0.000 1.066 238 F CA -1.109 56.918 58.000 0.045 0.000 0.946 238 F CB 1.640 40.677 39.000 0.061 0.000 1.199 238 F HN -0.209 nan 8.300 nan 0.000 0.473 239 A N 2.504 125.405 122.820 0.135 0.000 2.344 239 A HA 0.890 5.202 4.320 -0.012 0.000 0.307 239 A C -1.095 176.486 177.584 -0.005 0.000 1.151 239 A CA -0.717 51.306 52.037 -0.022 0.000 0.842 239 A CB 1.088 19.925 19.000 -0.272 0.000 1.350 239 A HN 0.669 nan 8.150 nan 0.000 0.459 240 I N -0.187 120.332 120.570 -0.086 0.000 2.493 240 I HA 0.422 4.584 4.170 -0.012 0.000 0.298 240 I C -0.856 175.161 176.117 -0.166 0.000 0.998 240 I CA -0.415 60.831 61.300 -0.089 0.000 1.137 240 I CB 1.814 39.755 38.000 -0.098 0.000 1.310 240 I HN 0.541 nan 8.210 nan 0.000 0.445 241 C N 6.258 125.476 119.300 -0.137 0.000 2.507 241 C HA 0.673 5.125 4.460 -0.012 0.000 0.319 241 C C -0.155 174.736 174.990 -0.165 0.000 1.208 241 C CA -0.816 58.112 59.018 -0.150 0.000 1.619 241 C CB 1.457 29.131 27.740 -0.111 0.000 2.230 241 C HN 0.589 nan 8.230 nan 0.000 0.492 242 M N 2.456 121.938 119.600 -0.196 0.000 2.528 242 M HA 0.408 4.880 4.480 -0.012 0.000 0.321 242 M C -0.986 175.171 176.300 -0.238 0.000 1.153 242 M CA -0.101 55.025 55.300 -0.291 0.000 0.951 242 M CB 1.663 34.091 32.600 -0.287 0.000 1.705 242 M HN 0.714 nan 8.290 nan 0.000 0.451 243 D N 0.984 121.227 120.400 -0.262 0.000 2.469 243 D HA 0.341 4.974 4.640 -0.012 0.000 0.251 243 D C 0.213 176.326 176.300 -0.311 0.000 1.173 243 D CA -0.404 53.462 54.000 -0.223 0.000 0.882 243 D CB 1.145 41.882 40.800 -0.104 0.000 1.129 243 D HN 0.587 nan 8.370 nan 0.000 0.549 244 C N 3.055 122.072 119.300 -0.471 0.000 2.464 244 C HA 0.340 4.793 4.460 -0.012 0.000 0.278 244 C C 1.609 176.278 174.990 -0.536 0.000 1.375 244 C CA 0.444 58.945 59.018 -0.863 0.000 1.761 244 C CB -1.316 25.600 27.740 -1.374 0.000 1.944 244 C HN 0.903 nan 8.230 nan 0.000 0.509 245 A N 0.432 123.068 122.820 -0.307 0.000 2.511 245 A HA -0.101 4.212 4.320 -0.012 0.000 0.297 245 A C 1.370 178.902 177.584 -0.088 0.000 1.476 245 A CA 0.945 52.900 52.037 -0.138 0.000 0.757 245 A CB -1.468 17.485 19.000 -0.079 0.000 1.072 245 A HN 1.046 nan 8.150 nan 0.000 0.413 246 A N -0.315 122.416 122.820 -0.148 0.000 2.067 246 A HA 0.153 4.465 4.320 -0.012 0.000 0.219 246 A C 2.321 180.061 177.584 0.260 0.000 1.158 246 A CA 1.904 53.952 52.037 0.019 0.000 0.661 246 A CB -0.537 18.360 19.000 -0.172 0.000 0.801 246 A HN 1.257 nan 8.150 nan 0.000 0.452 247 S N 0.306 116.096 115.700 0.149 0.000 2.370 247 S HA -0.156 4.307 4.470 -0.012 0.000 0.226 247 S C 1.718 176.383 174.600 0.109 0.000 1.033 247 S CA 1.389 59.679 58.200 0.150 0.000 1.011 247 S CB -0.275 62.978 63.200 0.089 0.000 0.852 247 S HN 0.629 nan 8.310 nan 0.000 0.457 248 E N 0.850 121.055 120.200 0.008 0.000 2.267 248 E HA -0.107 4.236 4.350 -0.012 0.000 0.197 248 E C 2.131 178.459 176.600 -0.453 0.000 0.998 248 E CA 1.470 57.764 56.400 -0.177 0.000 0.830 248 E CB -0.560 29.033 29.700 -0.178 0.000 0.751 248 E HN 0.801 nan 8.360 nan 0.000 0.491 249 T N -3.050 111.407 114.554 -0.163 0.000 3.022 249 T HA -0.005 4.338 4.350 -0.012 0.000 0.250 249 T C 0.598 175.386 174.700 0.146 0.000 1.060 249 T CA -0.441 61.586 62.100 -0.121 0.000 1.013 249 T CB -0.263 68.759 68.868 0.257 0.000 0.982 249 T HN -0.023 nan 8.240 nan 0.000 0.508 250 Y N 2.853 123.162 120.300 0.014 0.000 2.319 250 Y HA 0.426 4.969 4.550 -0.013 0.000 0.328 250 Y C -0.244 175.627 175.900 -0.049 0.000 1.133 250 Y CA -1.550 56.468 58.100 -0.137 0.000 1.265 250 Y CB 0.678 39.001 38.460 -0.230 0.000 1.218 250 Y HN 0.098 nan 8.280 nan 0.000 0.508 251 D N 5.379 125.420 120.400 -0.599 0.000 2.414 251 D HA 0.075 4.708 4.640 -0.012 0.000 0.232 251 D C 0.575 176.314 176.300 -0.935 0.000 1.070 251 D CA -0.153 53.538 54.000 -0.515 0.000 0.839 251 D CB 1.318 41.953 40.800 -0.273 0.000 1.079 251 D HN 0.922 nan 8.370 nan 0.000 0.521 252 E N 3.685 123.515 120.200 -0.618 0.000 2.085 252 E HA -0.261 4.081 4.350 -0.012 0.000 0.194 252 E C 1.860 178.288 176.600 -0.287 0.000 0.994 252 E CA 1.737 57.903 56.400 -0.390 0.000 0.801 252 E CB 0.211 29.860 29.700 -0.087 0.000 0.743 252 E HN 0.525 nan 8.360 nan 0.000 0.453 253 K N 0.454 120.701 120.400 -0.256 0.000 2.057 253 K HA -0.167 4.146 4.320 -0.012 0.000 0.206 253 K C 2.150 178.593 176.600 -0.260 0.000 1.050 253 K CA 1.648 57.813 56.287 -0.202 0.000 0.935 253 K CB -0.076 32.328 32.500 -0.160 0.000 0.715 253 K HN -0.065 nan 8.250 nan 0.000 0.439 254 K N 0.475 120.637 120.400 -0.397 0.000 2.305 254 K HA -0.003 4.310 4.320 -0.012 0.000 0.199 254 K C -0.044 176.333 176.600 -0.371 0.000 1.047 254 K CA 0.571 56.583 56.287 -0.459 0.000 0.976 254 K CB 0.293 32.316 32.500 -0.794 0.000 0.765 254 K HN 0.277 nan 8.250 nan 0.000 0.474 255 Q N 0.539 120.086 119.800 -0.421 0.000 2.468 255 Q HA -0.224 4.109 4.340 -0.012 0.000 0.289 255 Q C -1.142 174.793 176.000 -0.107 0.000 1.299 255 Q CA 0.777 56.438 55.803 -0.237 0.000 0.838 255 Q CB -1.283 27.437 28.738 -0.030 0.000 1.195 255 Q HN 0.475 nan 8.270 nan 0.000 0.456 256 Q N -0.899 118.727 119.800 -0.290 0.000 2.565 256 Q HA 0.568 4.901 4.340 -0.012 0.000 0.294 256 Q C -1.313 174.716 176.000 0.049 0.000 1.005 256 Q CA -0.791 55.024 55.803 0.019 0.000 0.771 256 Q CB 1.587 30.361 28.738 0.060 0.000 1.486 256 Q HN 0.202 nan 8.270 nan 0.000 0.422 257 Y N 0.494 121.052 120.300 0.429 0.000 2.352 257 Y HA 0.269 4.812 4.550 -0.012 0.000 0.339 257 Y C 0.049 176.157 175.900 0.347 0.000 0.992 257 Y CA -0.606 57.746 58.100 0.419 0.000 1.100 257 Y CB 1.352 40.029 38.460 0.361 0.000 1.192 257 Y HN 0.530 nan 8.280 nan 0.000 0.458 258 N N 4.412 123.300 118.700 0.313 0.000 2.558 258 N HA 0.186 4.918 4.740 -0.012 0.000 0.233 258 N C 0.205 175.743 175.510 0.046 0.000 1.038 258 N CA -0.162 52.821 53.050 -0.112 0.000 0.934 258 N CB 0.469 38.669 38.487 -0.479 0.000 1.175 258 N HN 0.788 nan 8.380 nan 0.000 0.512 259 L N 2.036 123.248 121.223 -0.018 0.000 2.622 259 L HA -0.016 4.317 4.340 -0.012 0.000 0.233 259 L C 1.214 178.051 176.870 -0.055 0.000 1.156 259 L CA 0.723 55.529 54.840 -0.057 0.000 0.866 259 L CB -0.081 41.895 42.059 -0.138 0.000 0.980 259 L HN 0.503 nan 8.230 nan 0.000 0.448 260 T N -0.850 113.660 114.554 -0.074 0.000 3.697 260 T HA 0.140 4.483 4.350 -0.012 0.000 0.260 260 T C 0.880 175.508 174.700 -0.120 0.000 0.998 260 T CA -0.538 61.490 62.100 -0.119 0.000 1.128 260 T CB -0.200 68.584 68.868 -0.140 0.000 1.082 260 T HN 0.283 nan 8.240 nan 0.000 0.541 261 F N 0.942 120.814 119.950 -0.131 0.000 2.451 261 F HA 0.357 4.877 4.527 -0.012 0.000 0.299 261 F C 1.304 177.072 175.800 -0.053 0.000 1.101 261 F CA 0.577 58.517 58.000 -0.101 0.000 1.436 261 F CB -0.147 38.827 39.000 -0.043 0.000 1.074 261 F HN 0.080 nan 8.300 nan 0.000 0.553 262 K N 0.712 120.740 120.400 -0.620 0.000 2.437 262 K HA 0.275 4.588 4.320 -0.012 0.000 0.205 262 K C -0.279 176.180 176.600 -0.236 0.000 1.026 262 K CA -0.094 55.915 56.287 -0.463 0.000 1.153 262 K CB 0.357 32.497 32.500 -0.600 0.000 0.863 262 K HN 0.147 nan 8.250 nan 0.000 0.502 263 S N 0.623 116.215 115.700 -0.180 0.000 2.600 263 S HA 0.274 4.736 4.470 -0.012 0.000 0.300 263 S C -2.039 172.510 174.600 -0.086 0.000 1.087 263 S CA -1.188 56.940 58.200 -0.121 0.000 0.965 263 S CB 1.849 64.976 63.200 -0.122 0.000 1.089 263 S HN -0.126 nan 8.310 nan 0.000 0.496 264 P HA -0.045 nan 4.420 nan 0.000 0.216 264 P C -0.088 177.185 177.300 -0.044 0.000 1.150 264 P CA 1.314 64.389 63.100 -0.042 0.000 0.843 264 P CB 0.188 31.869 31.700 -0.032 0.000 0.787 265 E N -0.575 119.587 120.200 -0.063 0.000 2.207 265 E HA 0.362 4.705 4.350 -0.012 0.000 0.270 265 E C -2.486 174.030 176.600 -0.140 0.000 0.927 265 E CA -2.439 53.917 56.400 -0.073 0.000 0.799 265 E CB 1.004 30.673 29.700 -0.051 0.000 1.172 265 E HN 0.097 nan 8.360 nan 0.000 0.404 266 P HA 0.288 nan 4.420 nan 0.000 0.287 266 P C -0.775 176.263 177.300 -0.437 0.000 1.270 266 P CA -0.602 62.224 63.100 -0.456 0.000 0.844 266 P CB 0.897 32.139 31.700 -0.763 0.000 1.068 267 T N 2.018 116.298 114.554 -0.456 0.000 2.963 267 T HA 0.251 4.593 4.350 -0.012 0.000 0.343 267 T C -0.606 173.951 174.700 -0.237 0.000 1.146 267 T CA -0.215 61.731 62.100 -0.256 0.000 1.016 267 T CB -0.295 68.492 68.868 -0.136 0.000 1.046 267 T HN 0.303 nan 8.240 nan 0.000 0.496 268 W N 2.400 123.723 121.300 0.039 0.000 2.304 268 W HA 0.547 5.200 4.660 -0.012 0.000 0.313 268 W C 0.021 176.575 176.519 0.059 0.000 1.323 268 W CA -0.653 56.721 57.345 0.049 0.000 1.223 268 W CB 0.707 30.183 29.460 0.027 0.000 1.237 268 W HN 0.259 nan 8.180 nan 0.000 0.535 269 V N 3.585 123.725 119.914 0.377 0.000 2.760 269 V HA 0.375 4.488 4.120 -0.012 0.000 0.309 269 V C 0.278 176.571 176.094 0.332 0.000 1.077 269 V CA -0.769 61.684 62.300 0.255 0.000 0.910 269 V CB 2.300 34.210 31.823 0.145 0.000 1.008 269 V HN 0.586 nan 8.190 nan 0.000 0.424 270 T N 2.622 117.318 114.554 0.237 0.000 2.816 270 T HA 0.539 4.882 4.350 -0.012 0.000 0.282 270 T C 1.343 176.223 174.700 0.300 0.000 0.993 270 T CA 0.240 62.503 62.100 0.271 0.000 0.994 270 T CB 1.597 70.561 68.868 0.160 0.000 1.025 270 T HN 0.967 nan 8.240 nan 0.000 0.529 271 A N 0.209 123.254 122.820 0.375 0.000 1.972 271 A HA -0.034 4.279 4.320 -0.012 0.000 0.219 271 A C 2.245 179.945 177.584 0.194 0.000 1.169 271 A CA 1.806 54.054 52.037 0.351 0.000 0.635 271 A CB -1.088 18.103 19.000 0.319 0.000 0.810 271 A HN 0.931 nan 8.150 nan 0.000 0.446 272 E N 0.242 120.509 120.200 0.111 0.000 2.106 272 E HA -0.164 4.179 4.350 -0.012 0.000 0.192 272 E C 2.072 178.671 176.600 -0.001 0.000 0.984 272 E CA 1.577 58.007 56.400 0.049 0.000 0.806 272 E CB -0.411 29.311 29.700 0.036 0.000 0.750 272 E HN 0.703 nan 8.360 nan 0.000 0.458 273 Q N -0.659 119.141 119.800 -0.001 0.000 2.170 273 Q HA -0.137 4.196 4.340 -0.012 0.000 0.203 273 Q C 1.832 177.716 176.000 -0.192 0.000 0.976 273 Q CA 1.012 56.779 55.803 -0.061 0.000 0.858 273 Q CB -0.048 28.682 28.738 -0.014 0.000 0.907 273 Q HN 0.235 nan 8.270 nan 0.000 0.433 274 L N 0.341 121.422 121.223 -0.236 0.000 2.056 274 L HA -0.141 4.191 4.340 -0.012 0.000 0.207 274 L C 2.302 178.696 176.870 -0.793 0.000 1.078 274 L CA 1.675 56.148 54.840 -0.611 0.000 0.749 274 L CB -0.718 41.010 42.059 -0.552 0.000 0.901 274 L HN 0.121 nan 8.230 nan 0.000 0.433 275 R N -0.313 120.043 120.500 -0.239 0.000 2.096 275 R HA -0.161 4.172 4.340 -0.012 0.000 0.235 275 R C 2.111 178.329 176.300 -0.137 0.000 1.127 275 R CA 1.380 57.449 56.100 -0.052 0.000 0.968 275 R CB -0.008 30.357 30.300 0.109 0.000 0.861 275 R HN 0.440 nan 8.270 nan 0.000 0.440 276 E N -0.834 119.270 120.200 -0.160 0.000 2.085 276 E HA -0.172 4.171 4.350 -0.012 0.000 0.194 276 E C 1.843 178.317 176.600 -0.210 0.000 0.994 276 E CA 1.855 58.174 56.400 -0.136 0.000 0.801 276 E CB -0.030 29.606 29.700 -0.106 0.000 0.743 276 E HN 0.356 nan 8.360 nan 0.000 0.453 277 T N 0.350 114.661 114.554 -0.405 0.000 2.737 277 T HA -0.146 4.197 4.350 -0.012 0.000 0.265 277 T C 1.515 175.796 174.700 -0.699 0.000 1.038 277 T CA 1.155 62.906 62.100 -0.582 0.000 1.144 277 T CB -0.322 68.080 68.868 -0.777 0.000 0.866 277 T HN 0.175 nan 8.240 nan 0.000 0.434 278 Y N 0.817 120.780 120.300 -0.561 0.000 2.181 278 Y HA -0.104 4.438 4.550 -0.013 0.000 0.288 278 Y C 2.954 178.807 175.900 -0.079 0.000 1.146 278 Y CA -0.519 57.340 58.100 -0.401 0.000 1.164 278 Y CB -1.485 36.778 38.460 -0.328 0.000 0.982 278 Y HN 0.268 nan 8.280 nan 0.000 0.515 279 C N 0.101 119.449 119.300 0.079 0.000 2.429 279 C HA -0.174 4.279 4.460 -0.012 0.000 0.277 279 C C 2.844 177.922 174.990 0.146 0.000 1.262 279 C CA 1.120 60.200 59.018 0.103 0.000 1.733 279 C CB -0.836 26.935 27.740 0.051 0.000 2.010 279 C HN 0.511 nan 8.230 nan 0.000 0.483 280 K N -0.561 119.903 120.400 0.105 0.000 2.026 280 K HA -0.181 4.131 4.320 -0.012 0.000 0.208 280 K C 2.005 178.839 176.600 0.391 0.000 1.048 280 K CA 1.696 58.093 56.287 0.184 0.000 0.929 280 K CB -0.271 32.300 32.500 0.117 0.000 0.713 280 K HN 0.529 nan 8.250 nan 0.000 0.439 281 W N 0.618 122.048 121.300 0.217 0.000 2.302 281 W HA -0.180 4.473 4.660 -0.012 0.000 0.320 281 W C 2.429 179.101 176.519 0.255 0.000 1.241 281 W CA 1.527 59.049 57.345 0.294 0.000 1.264 281 W CB -1.189 28.420 29.460 0.249 0.000 1.154 281 W HN 0.264 nan 8.180 nan 0.000 0.483 282 A N -1.442 121.642 122.820 0.439 0.000 2.015 282 A HA -0.213 4.099 4.320 -0.012 0.000 0.219 282 A C 2.015 179.724 177.584 0.209 0.000 1.163 282 A CA 1.871 54.070 52.037 0.271 0.000 0.646 282 A CB -1.086 18.039 19.000 0.208 0.000 0.806 282 A HN 0.510 nan 8.150 nan 0.000 0.448 283 H N -0.381 118.770 119.070 0.135 0.000 2.372 283 H HA -0.060 4.489 4.556 -0.013 0.000 0.301 283 H C 0.783 176.113 175.328 0.004 0.000 1.065 283 H CA 1.533 57.620 56.048 0.065 0.000 1.364 283 H CB 0.030 29.823 29.762 0.053 0.000 1.406 283 H HN 0.346 nan 8.280 nan 0.000 0.521 284 D N -0.404 119.996 120.400 -0.001 0.000 2.289 284 D HA 0.011 4.644 4.640 -0.012 0.000 0.207 284 D C -0.219 175.663 176.300 -0.696 0.000 0.966 284 D CA 0.674 54.463 54.000 -0.351 0.000 0.868 284 D CB 0.180 40.757 40.800 -0.371 0.000 0.943 284 D HN 0.293 nan 8.370 nan 0.000 0.514 285 Y N -1.165 119.144 120.300 0.014 0.000 2.581 285 Y HA 0.333 4.875 4.550 -0.013 0.000 0.345 285 Y C -2.055 173.834 175.900 -0.020 0.000 1.036 285 Y CA -2.550 55.544 58.100 -0.010 0.000 1.042 285 Y CB 1.469 39.917 38.460 -0.020 0.000 1.289 285 Y HN -0.291 nan 8.280 nan 0.000 0.471 286 P HA 0.218 nan 4.420 nan 0.000 0.230 286 P C -0.525 176.775 177.300 -0.000 0.000 1.791 286 P CA 0.471 63.597 63.100 0.044 0.000 1.020 286 P CB -0.541 31.178 31.700 0.032 0.000 1.977 287 I N 2.080 122.669 120.570 0.033 0.000 2.308 287 I HA 0.001 4.164 4.170 -0.012 0.000 0.293 287 I C 1.715 177.785 176.117 -0.078 0.000 1.078 287 I CA -0.288 60.998 61.300 -0.023 0.000 1.292 287 I CB 1.363 39.399 38.000 0.060 0.000 1.423 287 I HN 0.018 nan 8.210 nan 0.000 0.493 288 V N 1.716 121.491 119.914 -0.231 0.000 3.660 288 V HA 0.260 4.373 4.120 -0.012 0.000 0.276 288 V C 0.577 176.581 176.094 -0.149 0.000 1.317 288 V CA 0.115 62.237 62.300 -0.298 0.000 1.097 288 V CB 0.377 31.686 31.823 -0.857 0.000 0.863 288 V HN 0.627 nan 8.190 nan 0.000 0.438 289 S N 0.018 115.634 115.700 -0.139 0.000 2.603 289 S HA 0.749 5.211 4.470 -0.012 0.000 0.274 289 S C -1.236 173.308 174.600 -0.094 0.000 1.168 289 S CA -0.515 57.655 58.200 -0.051 0.000 0.963 289 S CB 1.429 64.631 63.200 0.004 0.000 1.078 289 S HN 0.348 nan 8.310 nan 0.000 0.477 290 I N 3.634 124.134 120.570 -0.117 0.000 2.447 290 I HA 0.444 4.607 4.170 -0.012 0.000 0.287 290 I C -0.164 175.810 176.117 -0.238 0.000 1.023 290 I CA -0.486 60.687 61.300 -0.212 0.000 1.083 290 I CB 1.876 39.681 38.000 -0.324 0.000 1.245 290 I HN 0.604 nan 8.210 nan 0.000 0.434 291 E N 5.957 126.020 120.200 -0.227 0.000 2.191 291 E HA 0.164 4.507 4.350 -0.012 0.000 0.278 291 E C -0.801 175.654 176.600 -0.243 0.000 0.972 291 E CA -0.478 55.824 56.400 -0.165 0.000 0.804 291 E CB 0.970 30.614 29.700 -0.093 0.000 1.110 291 E HN 0.518 nan 8.360 nan 0.000 0.394 292 D N 4.380 124.708 120.400 -0.120 0.000 2.740 292 D HA -0.145 4.487 4.640 -0.012 0.000 0.231 292 D C -1.792 174.190 176.300 -0.531 0.000 1.194 292 D CA 0.439 54.365 54.000 -0.123 0.000 0.673 292 D CB -0.416 40.368 40.800 -0.027 0.000 0.995 292 D HN 0.478 nan 8.370 nan 0.000 0.411 293 P HA -0.136 nan 4.420 nan 0.000 0.226 293 P C 0.125 176.685 177.300 -1.235 0.000 1.153 293 P CA 1.188 63.551 63.100 -1.229 0.000 0.777 293 P CB 0.294 31.050 31.700 -1.572 0.000 0.794 294 Y N -0.979 118.918 120.300 -0.672 0.000 2.665 294 Y HA 0.392 4.935 4.550 -0.012 0.000 0.336 294 Y C 0.492 176.380 175.900 -0.020 0.000 1.085 294 Y CA -1.524 56.380 58.100 -0.326 0.000 1.096 294 Y CB -0.031 38.242 38.460 -0.311 0.000 1.301 294 Y HN -0.315 nan 8.280 nan 0.000 0.493 295 D N 0.588 121.153 120.400 0.275 0.000 2.443 295 D HA -0.041 4.591 4.640 -0.012 0.000 0.234 295 D C 1.023 177.404 176.300 0.134 0.000 1.172 295 D CA 0.327 54.346 54.000 0.032 0.000 0.878 295 D CB 0.842 41.276 40.800 -0.608 0.000 1.204 295 D HN 0.620 nan 8.370 nan 0.000 0.453 296 Q N 1.170 121.023 119.800 0.089 0.000 2.364 296 Q HA -0.152 4.181 4.340 -0.012 0.000 0.209 296 Q C 0.072 176.057 176.000 -0.024 0.000 0.977 296 Q CA 1.053 56.891 55.803 0.060 0.000 0.885 296 Q CB 0.185 28.988 28.738 0.110 0.000 0.941 296 Q HN 0.440 nan 8.270 nan 0.000 0.464 297 D N 0.604 121.029 120.400 0.040 0.000 2.431 297 D HA 0.035 4.668 4.640 -0.012 0.000 0.213 297 D C -0.578 175.780 176.300 0.096 0.000 1.130 297 D CA 0.055 54.117 54.000 0.104 0.000 0.834 297 D CB 0.274 41.224 40.800 0.249 0.000 0.985 297 D HN 0.154 nan 8.370 nan 0.000 0.504 298 D N 0.152 120.568 120.400 0.027 0.000 2.551 298 D HA 0.024 4.657 4.640 -0.012 0.000 0.223 298 D C 0.862 177.230 176.300 0.115 0.000 1.144 298 D CA -0.291 53.757 54.000 0.081 0.000 1.025 298 D CB -0.493 40.334 40.800 0.046 0.000 1.085 298 D HN -0.026 nan 8.370 nan 0.000 0.506 299 F N 1.317 121.310 119.950 0.073 0.000 2.186 299 F HA -0.086 4.434 4.527 -0.012 0.000 0.299 299 F C 2.466 178.303 175.800 0.063 0.000 1.090 299 F CA 1.022 59.049 58.000 0.046 0.000 1.307 299 F CB -0.079 38.912 39.000 -0.014 0.000 1.019 299 F HN 0.411 nan 8.300 nan 0.000 0.489 300 A N 0.072 123.002 122.820 0.183 0.000 1.898 300 A HA -0.010 4.303 4.320 -0.012 0.000 0.216 300 A C 2.528 180.090 177.584 -0.037 0.000 1.181 300 A CA 1.628 53.707 52.037 0.071 0.000 0.620 300 A CB -1.521 17.502 19.000 0.038 0.000 0.819 300 A HN 0.387 nan 8.150 nan 0.000 0.442 301 G N -1.162 107.532 108.800 -0.177 0.000 2.433 301 G HA2 -0.166 3.787 3.960 -0.012 0.000 0.216 301 G HA3 -0.166 3.787 3.960 -0.012 0.000 0.216 301 G C 1.397 176.051 174.900 -0.409 0.000 1.186 301 G CA 1.022 45.745 45.100 -0.627 0.000 0.779 301 G HN 0.385 nan 8.290 nan 0.000 0.543 302 F N 1.881 121.728 119.950 -0.172 0.000 2.063 302 F HA -0.140 4.380 4.527 -0.012 0.000 0.298 302 F C 3.124 178.918 175.800 -0.010 0.000 1.109 302 F CA 1.597 59.605 58.000 0.013 0.000 1.212 302 F CB -0.320 38.634 39.000 -0.077 0.000 0.973 302 F HN 0.245 nan 8.300 nan 0.000 0.480 303 A N 0.009 122.939 122.820 0.184 0.000 1.908 303 A HA -0.128 4.184 4.320 -0.012 0.000 0.218 303 A C 2.525 180.147 177.584 0.063 0.000 1.181 303 A CA 1.894 53.997 52.037 0.111 0.000 0.627 303 A CB -1.697 17.364 19.000 0.103 0.000 0.818 303 A HN 0.450 nan 8.150 nan 0.000 0.445 304 G N -0.247 108.570 108.800 0.028 0.000 2.446 304 G HA2 -0.212 3.740 3.960 -0.012 0.000 0.217 304 G HA3 -0.212 3.740 3.960 -0.012 0.000 0.217 304 G C 1.472 176.402 174.900 0.049 0.000 1.168 304 G CA 1.315 46.426 45.100 0.018 0.000 0.771 304 G HN 0.457 nan 8.290 nan 0.000 0.551 305 I N 0.865 121.485 120.570 0.083 0.000 2.439 305 I HA -0.007 4.156 4.170 -0.012 0.000 0.251 305 I C 2.793 178.935 176.117 0.042 0.000 1.139 305 I CA 1.410 62.767 61.300 0.096 0.000 1.438 305 I CB -0.419 37.677 38.000 0.160 0.000 1.085 305 I HN 0.088 nan 8.210 nan 0.000 0.427 306 T N -0.009 114.568 114.554 0.038 0.000 2.708 306 T HA -0.215 4.128 4.350 -0.012 0.000 0.266 306 T C 1.782 176.495 174.700 0.022 0.000 1.037 306 T CA 1.843 63.952 62.100 0.015 0.000 1.146 306 T CB -0.174 68.702 68.868 0.014 0.000 0.865 306 T HN 0.365 nan 8.240 nan 0.000 0.435 307 E N 1.198 121.418 120.200 0.033 0.000 2.072 307 E HA 0.058 4.401 4.350 -0.012 0.000 0.190 307 E C 2.209 178.832 176.600 0.038 0.000 0.982 307 E CA 1.151 57.571 56.400 0.034 0.000 0.803 307 E CB -0.488 29.233 29.700 0.035 0.000 0.755 307 E HN 0.404 nan 8.360 nan 0.000 0.453 308 A N 0.327 123.172 122.820 0.042 0.000 1.933 308 A HA -0.087 4.226 4.320 -0.012 0.000 0.218 308 A C 1.979 179.594 177.584 0.052 0.000 1.175 308 A CA 1.366 53.431 52.037 0.047 0.000 0.628 308 A CB -0.444 18.588 19.000 0.054 0.000 0.814 308 A HN 0.340 nan 8.150 nan 0.000 0.444 309 L N -0.811 120.441 121.223 0.049 0.000 2.667 309 L HA 0.132 4.465 4.340 -0.012 0.000 0.232 309 L C 0.653 177.555 176.870 0.054 0.000 1.138 309 L CA -0.335 54.538 54.840 0.055 0.000 0.921 309 L CB -0.147 41.942 42.059 0.049 0.000 1.180 309 L HN 0.205 nan 8.230 nan 0.000 0.487 310 K N 1.427 121.855 120.400 0.046 0.000 2.511 310 K HA -0.052 4.261 4.320 -0.012 0.000 0.277 310 K C 1.260 177.897 176.600 0.061 0.000 1.025 310 K CA 1.154 57.469 56.287 0.048 0.000 1.112 310 K CB 0.188 32.713 32.500 0.042 0.000 0.859 310 K HN 0.375 nan 8.250 nan 0.000 0.485 311 G N 3.509 112.354 108.800 0.074 0.000 2.234 311 G HA2 -0.314 3.638 3.960 -0.012 0.000 0.260 311 G HA3 -0.314 3.638 3.960 -0.012 0.000 0.260 311 G C 0.755 175.718 174.900 0.105 0.000 0.987 311 G CA 0.744 45.896 45.100 0.087 0.000 0.625 311 G HN 0.693 nan 8.290 nan 0.000 0.532 312 K N -0.893 119.567 120.400 0.100 0.000 2.325 312 K HA 0.214 4.526 4.320 -0.012 0.000 0.203 312 K C 0.149 176.814 176.600 0.108 0.000 1.128 312 K CA 1.079 57.426 56.287 0.100 0.000 0.931 312 K CB 0.746 33.296 32.500 0.082 0.000 1.125 312 K HN 0.269 nan 8.250 nan 0.000 0.487 313 T N 3.052 117.663 114.554 0.096 0.000 2.949 313 T HA 0.122 4.465 4.350 -0.012 0.000 0.300 313 T C -0.901 173.842 174.700 0.072 0.000 0.988 313 T CA -0.817 61.330 62.100 0.078 0.000 0.993 313 T CB 1.869 70.763 68.868 0.044 0.000 0.984 313 T HN 0.145 nan 8.240 nan 0.000 0.442 314 Q N 3.225 123.094 119.800 0.114 0.000 2.352 314 Q HA 0.435 4.768 4.340 -0.012 0.000 0.260 314 Q C -0.640 175.349 176.000 -0.018 0.000 0.976 314 Q CA -0.463 55.375 55.803 0.058 0.000 0.881 314 Q CB 0.676 29.470 28.738 0.093 0.000 1.235 314 Q HN 0.430 nan 8.270 nan 0.000 0.419 315 I N 3.334 123.861 120.570 -0.071 0.000 2.330 315 I HA 0.236 4.399 4.170 -0.012 0.000 0.289 315 I C -0.541 175.522 176.117 -0.090 0.000 1.001 315 I CA -0.857 60.389 61.300 -0.091 0.000 1.193 315 I CB 1.336 39.293 38.000 -0.072 0.000 1.345 315 I HN 0.535 nan 8.210 nan 0.000 0.461 316 V N 5.597 125.481 119.914 -0.049 0.000 2.370 316 V HA 0.489 4.602 4.120 -0.012 0.000 0.279 316 V C 0.900 177.035 176.094 0.069 0.000 1.029 316 V CA -0.716 61.567 62.300 -0.028 0.000 0.870 316 V CB 1.312 33.122 31.823 -0.021 0.000 0.984 316 V HN 0.895 nan 8.190 nan 0.000 0.451 317 G N 2.310 111.111 108.800 0.001 0.000 2.380 317 G HA2 0.383 4.336 3.960 -0.012 0.000 0.262 317 G HA3 0.383 4.336 3.960 -0.012 0.000 0.262 317 G C 0.026 174.941 174.900 0.024 0.000 1.243 317 G CA 0.096 45.176 45.100 -0.034 0.000 0.865 317 G HN 0.822 nan 8.290 nan 0.000 0.513 318 D N 0.241 120.661 120.400 0.034 0.000 3.106 318 D HA -0.022 4.611 4.640 -0.012 0.000 0.216 318 D C 1.457 177.779 176.300 0.036 0.000 1.540 318 D CA 0.142 54.168 54.000 0.043 0.000 1.389 318 D CB 0.065 40.894 40.800 0.047 0.000 1.080 318 D HN 0.181 nan 8.370 nan 0.000 0.270 319 D N 0.476 120.904 120.400 0.046 0.000 2.218 319 D HA -0.101 4.532 4.640 -0.012 0.000 0.204 319 D C 2.114 178.430 176.300 0.027 0.000 0.976 319 D CA 0.392 54.426 54.000 0.056 0.000 0.853 319 D CB -0.105 40.735 40.800 0.067 0.000 0.939 319 D HN 0.193 nan 8.370 nan 0.000 0.481 320 L N 0.847 122.006 121.223 -0.107 0.000 2.012 320 L HA -0.178 4.154 4.340 -0.012 0.000 0.210 320 L C 2.219 178.979 176.870 -0.184 0.000 1.073 320 L CA 2.170 56.799 54.840 -0.351 0.000 0.748 320 L CB -0.687 40.822 42.059 -0.915 0.000 0.891 320 L HN 0.134 nan 8.230 nan 0.000 0.431 321 T N -4.286 110.218 114.554 -0.082 0.000 3.000 321 T HA 0.101 4.444 4.350 -0.012 0.000 0.248 321 T C 1.039 175.765 174.700 0.042 0.000 1.034 321 T CA 0.447 62.555 62.100 0.014 0.000 1.060 321 T CB -0.597 68.329 68.868 0.097 0.000 0.983 321 T HN 0.616 nan 8.240 nan 0.000 0.482 322 V N 0.770 120.716 119.914 0.052 0.000 4.931 322 V HA -0.265 3.847 4.120 -0.012 0.000 0.254 322 V C 0.388 176.512 176.094 0.049 0.000 0.620 322 V CA 0.897 63.236 62.300 0.065 0.000 0.715 322 V CB -3.504 28.380 31.823 0.101 0.000 0.589 322 V HN 0.791 nan 8.190 nan 0.000 0.982 323 T N -1.370 113.211 114.554 0.046 0.000 3.996 323 T HA -0.254 4.089 4.350 -0.012 0.000 0.348 323 T C 0.170 174.876 174.700 0.010 0.000 0.757 323 T CA 1.548 63.666 62.100 0.030 0.000 1.898 323 T CB -1.636 67.249 68.868 0.030 0.000 1.861 323 T HN 1.494 nan 8.240 nan 0.000 0.821 324 N N 0.709 119.413 118.700 0.007 0.000 2.448 324 N HA 0.279 5.011 4.740 -0.012 0.000 0.279 324 N C 1.182 176.675 175.510 -0.029 0.000 1.025 324 N CA 0.213 53.259 53.050 -0.005 0.000 0.898 324 N CB 1.853 40.347 38.487 0.011 0.000 1.303 324 N HN 0.258 nan 8.380 nan 0.000 0.495 325 T N 0.677 115.203 114.554 -0.047 0.000 2.778 325 T HA -0.137 4.206 4.350 -0.012 0.000 0.269 325 T C 1.168 175.827 174.700 -0.067 0.000 1.050 325 T CA 1.069 63.125 62.100 -0.073 0.000 1.137 325 T CB 0.070 68.894 68.868 -0.074 0.000 0.860 325 T HN 0.364 nan 8.240 nan 0.000 0.468 326 E N 1.208 121.377 120.200 -0.052 0.000 2.051 326 E HA -0.024 4.318 4.350 -0.012 0.000 0.192 326 E C 2.628 179.194 176.600 -0.058 0.000 0.991 326 E CA 0.873 57.239 56.400 -0.058 0.000 0.799 326 E CB -0.281 29.386 29.700 -0.055 0.000 0.748 326 E HN 0.461 nan 8.360 nan 0.000 0.449 327 R N 0.299 120.774 120.500 -0.042 0.000 2.075 327 R HA -0.004 4.328 4.340 -0.012 0.000 0.232 327 R C 2.593 178.933 176.300 0.067 0.000 1.126 327 R CA 0.640 56.739 56.100 -0.001 0.000 0.963 327 R CB -0.774 29.519 30.300 -0.011 0.000 0.858 327 R HN 0.276 nan 8.270 nan 0.000 0.435 328 I N 1.204 121.789 120.570 0.026 0.000 2.208 328 I HA -0.294 3.869 4.170 -0.012 0.000 0.245 328 I C 2.279 178.391 176.117 -0.008 0.000 1.097 328 I CA 1.500 62.807 61.300 0.011 0.000 1.363 328 I CB -0.242 37.659 38.000 -0.166 0.000 1.051 328 I HN 0.123 nan 8.210 nan 0.000 0.413 329 K N 0.362 120.731 120.400 -0.052 0.000 2.097 329 K HA -0.161 4.151 4.320 -0.012 0.000 0.206 329 K C 2.141 178.727 176.600 -0.024 0.000 1.049 329 K CA 1.512 57.767 56.287 -0.053 0.000 0.933 329 K CB -0.185 32.272 32.500 -0.072 0.000 0.717 329 K HN 0.292 nan 8.250 nan 0.000 0.442 330 M N 0.287 119.861 119.600 -0.043 0.000 2.117 330 M HA -0.148 4.325 4.480 -0.012 0.000 0.262 330 M C 2.450 178.760 176.300 0.016 0.000 1.065 330 M CA 1.634 56.849 55.300 -0.141 0.000 1.114 330 M CB -0.391 31.999 32.600 -0.350 0.000 1.361 330 M HN 0.194 nan 8.290 nan 0.000 0.408 331 A N 0.751 123.740 122.820 0.283 0.000 1.902 331 A HA -0.138 4.174 4.320 -0.012 0.000 0.217 331 A C 2.117 179.925 177.584 0.374 0.000 1.181 331 A CA 1.560 53.850 52.037 0.422 0.000 0.623 331 A CB -0.913 18.369 19.000 0.470 0.000 0.818 331 A HN 0.439 nan 8.150 nan 0.000 0.443 332 I N -0.648 120.138 120.570 0.360 0.000 2.142 332 I HA -0.273 3.890 4.170 -0.012 0.000 0.240 332 I C 2.606 178.820 176.117 0.163 0.000 1.078 332 I CA 1.811 63.292 61.300 0.302 0.000 1.343 332 I CB -0.332 37.741 38.000 0.122 0.000 1.046 332 I HN 0.499 nan 8.210 nan 0.000 0.405 333 E N 1.356 121.604 120.200 0.080 0.000 2.097 333 E HA -0.274 4.068 4.350 -0.012 0.000 0.196 333 E C 1.688 178.311 176.600 0.039 0.000 1.000 333 E CA 1.505 57.923 56.400 0.029 0.000 0.804 333 E CB 0.078 29.760 29.700 -0.030 0.000 0.740 333 E HN 0.415 nan 8.360 nan 0.000 0.454 334 K N 0.169 120.606 120.400 0.061 0.000 2.417 334 K HA 0.072 4.385 4.320 -0.012 0.000 0.196 334 K C -0.122 176.546 176.600 0.112 0.000 1.023 334 K CA -0.007 56.327 56.287 0.077 0.000 1.122 334 K CB 0.324 32.880 32.500 0.095 0.000 0.850 334 K HN 0.028 nan 8.250 nan 0.000 0.521 335 K N -0.255 120.220 120.400 0.125 0.000 3.078 335 K HA -0.276 4.037 4.320 -0.012 0.000 0.261 335 K C 0.706 177.359 176.600 0.089 0.000 0.947 335 K CA 0.240 56.594 56.287 0.112 0.000 0.702 335 K CB -1.369 31.179 32.500 0.081 0.000 1.318 335 K HN 0.355 nan 8.250 nan 0.000 0.473 336 A N -0.418 122.475 122.820 0.122 0.000 2.014 336 A HA 0.008 4.321 4.320 -0.012 0.000 0.218 336 A C 1.085 178.695 177.584 0.043 0.000 1.163 336 A CA 1.265 53.373 52.037 0.118 0.000 0.652 336 A CB -0.306 18.782 19.000 0.147 0.000 0.808 336 A HN 0.844 nan 8.150 nan 0.000 0.449 337 C N -3.590 115.607 119.300 -0.171 0.000 3.259 337 C HA 0.683 5.135 4.460 -0.012 0.000 0.344 337 C C -0.669 173.807 174.990 -0.856 0.000 1.401 337 C CA -0.307 58.497 59.018 -0.357 0.000 1.219 337 C CB 1.174 28.700 27.740 -0.357 0.000 1.521 337 C HN 0.490 nan 8.230 nan 0.000 0.455 338 N N -0.158 118.038 118.700 -0.841 0.000 2.301 338 N HA 0.378 5.110 4.740 -0.012 0.000 0.247 338 N C -0.668 174.481 175.510 -0.603 0.000 1.347 338 N CA 0.328 52.788 53.050 -0.984 0.000 0.844 338 N CB 0.655 38.914 38.487 -0.380 0.000 1.332 338 N HN 1.025 nan 8.380 nan 0.000 0.494 339 S N 0.346 115.720 115.700 -0.543 0.000 2.546 339 S HA 0.563 5.026 4.470 -0.012 0.000 0.272 339 S C -1.907 172.725 174.600 0.054 0.000 1.140 339 S CA -0.791 57.354 58.200 -0.092 0.000 0.920 339 S CB 0.794 63.940 63.200 -0.091 0.000 1.083 339 S HN 0.257 nan 8.310 nan 0.000 0.476 340 L N 4.914 126.330 121.223 0.321 0.000 2.264 340 L HA 0.659 4.991 4.340 -0.012 0.000 0.289 340 L C -0.819 176.125 176.870 0.122 0.000 1.044 340 L CA -0.502 54.513 54.840 0.291 0.000 0.807 340 L CB 1.082 43.328 42.059 0.312 0.000 1.192 340 L HN 0.738 nan 8.230 nan 0.000 0.425 341 L N 6.106 127.384 121.223 0.091 0.000 2.325 341 L HA 0.329 4.661 4.340 -0.012 0.000 0.284 341 L C -0.594 176.316 176.870 0.067 0.000 1.089 341 L CA 0.382 55.260 54.840 0.063 0.000 0.836 341 L CB 0.570 42.663 42.059 0.056 0.000 1.184 341 L HN 0.682 nan 8.230 nan 0.000 0.444 342 L N 6.233 127.489 121.223 0.056 0.000 2.255 342 L HA 0.405 4.737 4.340 -0.012 0.000 0.289 342 L C -0.601 176.302 176.870 0.055 0.000 1.046 342 L CA -0.358 54.513 54.840 0.052 0.000 0.816 342 L CB 0.123 42.207 42.059 0.042 0.000 1.197 342 L HN 0.614 nan 8.230 nan 0.000 0.427 343 K N 6.221 126.651 120.400 0.050 0.000 2.449 343 K HA 0.234 4.547 4.320 -0.012 0.000 0.257 343 K C 1.164 177.781 176.600 0.028 0.000 0.989 343 K CA -0.370 55.944 56.287 0.047 0.000 0.916 343 K CB 1.518 34.046 32.500 0.047 0.000 1.136 343 K HN 0.688 nan 8.250 nan 0.000 0.439 344 I N 0.436 121.020 120.570 0.022 0.000 2.248 344 I HA -0.330 3.832 4.170 -0.012 0.000 0.248 344 I C 1.676 177.779 176.117 -0.022 0.000 1.107 344 I CA 1.558 62.853 61.300 -0.008 0.000 1.373 344 I CB -0.234 37.740 38.000 -0.043 0.000 1.055 344 I HN 0.569 nan 8.210 nan 0.000 0.418 345 N N 1.433 120.123 118.700 -0.017 0.000 2.461 345 N HA -0.140 4.593 4.740 -0.012 0.000 0.188 345 N C 1.542 177.050 175.510 -0.002 0.000 1.134 345 N CA 0.673 53.712 53.050 -0.018 0.000 0.878 345 N CB -0.230 38.243 38.487 -0.023 0.000 0.972 345 N HN 0.645 nan 8.380 nan 0.000 0.456 346 Q N -0.422 119.385 119.800 0.011 0.000 2.297 346 Q HA 0.043 4.376 4.340 -0.012 0.000 0.204 346 Q C 1.103 177.116 176.000 0.022 0.000 0.962 346 Q CA 0.806 56.623 55.803 0.023 0.000 0.879 346 Q CB 0.269 29.028 28.738 0.036 0.000 0.947 346 Q HN 0.355 nan 8.270 nan 0.000 0.462 347 I N -2.381 118.195 120.570 0.010 0.000 3.673 347 I HA 0.217 4.380 4.170 -0.012 0.000 0.281 347 I C 1.086 177.200 176.117 -0.005 0.000 1.182 347 I CA 1.395 62.699 61.300 0.006 0.000 1.391 347 I CB 1.049 39.051 38.000 0.003 0.000 1.383 347 I HN 0.154 nan 8.210 nan 0.000 0.456 348 G N 0.483 109.273 108.800 -0.016 0.000 2.184 348 G HA2 -0.160 3.793 3.960 -0.012 0.000 0.206 348 G HA3 -0.160 3.793 3.960 -0.012 0.000 0.206 348 G C 0.448 175.327 174.900 -0.035 0.000 0.995 348 G CA 0.311 45.394 45.100 -0.027 0.000 0.651 348 G HN 0.757 nan 8.290 nan 0.000 0.511 349 T N -1.960 112.576 114.554 -0.031 0.000 2.903 349 T HA 0.707 5.050 4.350 -0.012 0.000 0.299 349 T C 1.263 175.946 174.700 -0.028 0.000 1.093 349 T CA -0.446 61.634 62.100 -0.033 0.000 1.002 349 T CB 1.705 70.561 68.868 -0.019 0.000 1.127 349 T HN 0.064 nan 8.240 nan 0.000 0.488 350 I N 1.355 121.909 120.570 -0.026 0.000 2.226 350 I HA -0.128 4.035 4.170 -0.012 0.000 0.245 350 I C 2.661 178.787 176.117 0.015 0.000 1.100 350 I CA 1.259 62.565 61.300 0.009 0.000 1.374 350 I CB -1.707 36.327 38.000 0.057 0.000 1.057 350 I HN 0.737 nan 8.210 nan 0.000 0.413 351 S N 0.465 116.167 115.700 0.004 0.000 2.370 351 S HA -0.199 4.263 4.470 -0.012 0.000 0.226 351 S C 1.874 176.465 174.600 -0.014 0.000 1.033 351 S CA 1.361 59.557 58.200 -0.007 0.000 1.011 351 S CB -0.194 63.001 63.200 -0.009 0.000 0.852 351 S HN 0.513 nan 8.310 nan 0.000 0.457 352 E N 1.069 121.260 120.200 -0.014 0.000 2.072 352 E HA -0.037 4.306 4.350 -0.012 0.000 0.191 352 E C 2.371 178.960 176.600 -0.018 0.000 0.985 352 E CA 0.881 57.270 56.400 -0.019 0.000 0.801 352 E CB -0.239 29.451 29.700 -0.016 0.000 0.750 352 E HN 0.496 nan 8.360 nan 0.000 0.452 353 A N 1.272 124.087 122.820 -0.008 0.000 1.902 353 A HA -0.182 4.131 4.320 -0.012 0.000 0.217 353 A C 2.181 179.763 177.584 -0.003 0.000 1.181 353 A CA 1.102 53.139 52.037 0.000 0.000 0.623 353 A CB -0.608 18.401 19.000 0.014 0.000 0.818 353 A HN 0.138 nan 8.150 nan 0.000 0.443 354 I N -0.241 120.328 120.570 -0.002 0.000 2.179 354 I HA -0.302 3.861 4.170 -0.012 0.000 0.242 354 I C 2.986 179.082 176.117 -0.036 0.000 1.088 354 I CA 1.084 62.375 61.300 -0.015 0.000 1.357 354 I CB -0.371 37.618 38.000 -0.018 0.000 1.051 354 I HN 0.368 nan 8.210 nan 0.000 0.409 355 A N 0.096 122.893 122.820 -0.040 0.000 1.908 355 A HA -0.215 4.097 4.320 -0.012 0.000 0.218 355 A C 2.486 180.026 177.584 -0.072 0.000 1.181 355 A CA 2.302 54.306 52.037 -0.055 0.000 0.627 355 A CB -0.734 18.237 19.000 -0.049 0.000 0.818 355 A HN 0.403 nan 8.150 nan 0.000 0.445 356 S N -0.544 115.117 115.700 -0.064 0.000 2.356 356 S HA -0.154 4.308 4.470 -0.012 0.000 0.223 356 S C 2.335 176.875 174.600 -0.100 0.000 1.032 356 S CA 1.423 59.572 58.200 -0.084 0.000 1.005 356 S CB -0.440 62.729 63.200 -0.051 0.000 0.867 356 S HN 0.704 nan 8.310 nan 0.000 0.449 357 S N 1.298 116.962 115.700 -0.061 0.000 2.359 357 S HA -0.189 4.274 4.470 -0.012 0.000 0.223 357 S C 1.834 176.387 174.600 -0.079 0.000 1.039 357 S CA 1.516 59.685 58.200 -0.052 0.000 1.042 357 S CB -0.274 62.911 63.200 -0.025 0.000 0.915 357 S HN 0.458 nan 8.310 nan 0.000 0.439 358 K N 0.266 120.618 120.400 -0.080 0.000 2.026 358 K HA -0.081 4.231 4.320 -0.012 0.000 0.208 358 K C 2.123 178.649 176.600 -0.124 0.000 1.048 358 K CA 1.444 57.680 56.287 -0.086 0.000 0.929 358 K CB -0.457 31.999 32.500 -0.073 0.000 0.713 358 K HN 0.312 nan 8.250 nan 0.000 0.439 359 L N 1.277 122.406 121.223 -0.156 0.000 2.012 359 L HA -0.228 4.104 4.340 -0.012 0.000 0.210 359 L C 2.105 178.769 176.870 -0.345 0.000 1.073 359 L CA 1.766 56.475 54.840 -0.218 0.000 0.748 359 L CB -0.537 41.390 42.059 -0.221 0.000 0.891 359 L HN 0.227 nan 8.230 nan 0.000 0.431 360 C N -0.692 118.367 119.300 -0.402 0.000 2.432 360 C HA -0.169 4.284 4.460 -0.012 0.000 0.277 360 C C 2.758 177.565 174.990 -0.306 0.000 1.249 360 C CA 1.271 59.926 59.018 -0.605 0.000 1.725 360 C CB -0.808 26.703 27.740 -0.380 0.000 2.028 360 C HN 0.591 nan 8.230 nan 0.000 0.477 361 M N 0.269 119.792 119.600 -0.129 0.000 2.175 361 M HA -0.160 4.313 4.480 -0.012 0.000 0.264 361 M C 2.048 178.319 176.300 -0.049 0.000 1.063 361 M CA 1.633 56.911 55.300 -0.036 0.000 1.119 361 M CB -0.585 32.000 32.600 -0.024 0.000 1.377 361 M HN 0.453 nan 8.290 nan 0.000 0.415 362 E N 0.394 120.538 120.200 -0.093 0.000 2.204 362 E HA -0.157 4.185 4.350 -0.012 0.000 0.195 362 E C 0.700 177.258 176.600 -0.070 0.000 0.990 362 E CA 0.927 57.281 56.400 -0.077 0.000 0.821 362 E CB -0.172 29.474 29.700 -0.091 0.000 0.750 362 E HN 0.532 nan 8.360 nan 0.000 0.477 363 N N -0.977 117.651 118.700 -0.119 0.000 2.276 363 N HA 0.133 4.866 4.740 -0.012 0.000 0.212 363 N C 0.299 175.874 175.510 0.107 0.000 1.127 363 N CA 0.505 53.518 53.050 -0.063 0.000 0.834 363 N CB 1.482 39.858 38.487 -0.184 0.000 1.014 363 N HN 0.181 nan 8.380 nan 0.000 0.491 364 G N -0.764 108.101 108.800 0.110 0.000 2.157 364 G HA2 -0.231 3.722 3.960 -0.012 0.000 0.248 364 G HA3 -0.231 3.722 3.960 -0.012 0.000 0.248 364 G C -0.456 174.631 174.900 0.312 0.000 0.979 364 G CA -0.408 44.801 45.100 0.183 0.000 0.650 364 G HN 0.159 nan 8.290 nan 0.000 0.529 365 W N 1.707 123.016 121.300 0.015 0.000 2.283 365 W HA 0.699 5.352 4.660 -0.012 0.000 0.341 365 W C 1.122 177.651 176.519 0.017 0.000 1.206 365 W CA -0.703 56.653 57.345 0.017 0.000 1.294 365 W CB 0.696 30.158 29.460 0.003 0.000 1.154 365 W HN 0.526 nan 8.180 nan 0.000 0.613 366 S N 0.266 116.106 115.700 0.235 0.000 2.645 366 S HA 0.734 5.197 4.470 -0.012 0.000 0.266 366 S C -0.841 173.808 174.600 0.082 0.000 1.258 366 S CA -0.793 57.464 58.200 0.095 0.000 0.990 366 S CB 1.330 64.425 63.200 -0.175 0.000 0.967 366 S HN 0.226 nan 8.310 nan 0.000 0.556 367 V N 2.155 122.065 119.914 -0.006 0.000 2.525 367 V HA 0.428 4.541 4.120 -0.012 0.000 0.299 367 V C -0.562 175.490 176.094 -0.070 0.000 1.034 367 V CA -0.508 61.796 62.300 0.006 0.000 0.863 367 V CB 1.504 33.341 31.823 0.023 0.000 0.999 367 V HN 1.004 nan 8.190 nan 0.000 0.423 368 M N 5.809 125.378 119.600 -0.052 0.000 2.047 368 M HA 0.522 4.995 4.480 -0.012 0.000 0.342 368 M C -0.945 175.347 176.300 -0.013 0.000 1.058 368 M CA -0.430 54.834 55.300 -0.062 0.000 0.991 368 M CB 1.209 33.778 32.600 -0.052 0.000 1.474 368 M HN 0.476 nan 8.290 nan 0.000 0.419 369 V N 3.614 123.517 119.914 -0.017 0.000 2.715 369 V HA 0.263 4.376 4.120 -0.012 0.000 0.299 369 V C 0.200 176.306 176.094 0.019 0.000 1.054 369 V CA 0.094 62.400 62.300 0.011 0.000 1.077 369 V CB 1.379 33.206 31.823 0.007 0.000 0.972 369 V HN 0.895 nan 8.190 nan 0.000 0.484 370 S N 2.384 118.121 115.700 0.061 0.000 2.541 370 S HA 0.513 4.976 4.470 -0.012 0.000 0.280 370 S C -0.443 174.271 174.600 0.189 0.000 1.112 370 S CA -0.857 57.414 58.200 0.119 0.000 0.925 370 S CB 0.979 64.267 63.200 0.147 0.000 1.067 370 S HN 0.990 nan 8.310 nan 0.000 0.479 371 H N 2.106 121.191 119.070 0.026 0.000 2.598 371 H HA 0.622 5.171 4.556 -0.013 0.000 0.371 371 H C 0.072 175.411 175.328 0.019 0.000 1.468 371 H CA -0.979 55.082 56.048 0.022 0.000 1.454 371 H CB 0.399 30.171 29.762 0.017 0.000 1.579 371 H HN 0.300 nan 8.280 nan 0.000 0.611 372 R N -0.181 120.274 120.500 -0.075 0.000 2.782 372 R HA 0.113 4.446 4.340 -0.012 0.000 0.258 372 R C 1.266 177.308 176.300 -0.431 0.000 1.055 372 R CA -0.235 55.737 56.100 -0.213 0.000 1.065 372 R CB 1.299 31.544 30.300 -0.092 0.000 1.172 372 R HN 0.919 nan 8.270 nan 0.000 0.510 373 S N -0.740 114.727 115.700 -0.387 0.000 2.423 373 S HA -0.032 4.430 4.470 -0.012 0.000 0.231 373 S C 1.073 175.500 174.600 -0.288 0.000 1.014 373 S CA 0.609 58.508 58.200 -0.502 0.000 0.965 373 S CB -0.105 62.606 63.200 -0.814 0.000 0.785 373 S HN 0.684 nan 8.310 nan 0.000 0.495 374 G N 1.787 110.482 108.800 -0.176 0.000 2.475 374 G HA2 0.512 4.464 3.960 -0.012 0.000 0.322 374 G HA3 0.512 4.464 3.960 -0.012 0.000 0.322 374 G C -0.414 174.440 174.900 -0.076 0.000 1.044 374 G CA -0.410 44.629 45.100 -0.102 0.000 1.047 374 G HN 0.153 nan 8.290 nan 0.000 0.436 375 E N 0.488 120.655 120.200 -0.054 0.000 2.281 375 E HA 0.650 4.993 4.350 -0.012 0.000 0.257 375 E C 0.403 177.003 176.600 -0.001 0.000 0.971 375 E CA -0.404 55.989 56.400 -0.013 0.000 0.839 375 E CB 2.179 31.895 29.700 0.028 0.000 1.238 375 E HN 0.548 nan 8.360 nan 0.000 0.412 376 T N -2.775 111.790 114.554 0.017 0.000 2.773 376 T HA 0.212 4.554 4.350 -0.012 0.000 0.278 376 T C 0.915 175.636 174.700 0.035 0.000 1.011 376 T CA -0.642 61.469 62.100 0.019 0.000 1.014 376 T CB 0.935 69.811 68.868 0.014 0.000 1.293 376 T HN 0.417 nan 8.240 nan 0.000 0.554 377 E N 0.368 120.589 120.200 0.034 0.000 2.463 377 E HA -0.128 4.214 4.350 -0.012 0.000 0.201 377 E C 0.254 176.886 176.600 0.052 0.000 1.045 377 E CA 0.307 56.732 56.400 0.040 0.000 0.872 377 E CB -0.489 29.231 29.700 0.034 0.000 0.797 377 E HN 0.748 nan 8.360 nan 0.000 0.538 378 D N 1.832 122.267 120.400 0.058 0.000 2.472 378 D HA -0.060 4.573 4.640 -0.012 0.000 0.237 378 D C 0.339 176.696 176.300 0.096 0.000 1.141 378 D CA 1.245 55.294 54.000 0.082 0.000 0.875 378 D CB 0.938 41.786 40.800 0.080 0.000 1.192 378 D HN 0.186 nan 8.370 nan 0.000 0.450 379 T N 0.741 115.363 114.554 0.113 0.000 3.145 379 T HA -0.010 4.333 4.350 -0.012 0.000 0.281 379 T C 1.558 176.329 174.700 0.117 0.000 1.003 379 T CA -0.497 61.660 62.100 0.095 0.000 0.901 379 T CB -0.462 68.441 68.868 0.060 0.000 1.112 379 T HN 0.484 nan 8.240 nan 0.000 0.535 380 Y N 3.183 123.508 120.300 0.041 0.000 2.102 380 Y HA -0.229 4.314 4.550 -0.013 0.000 0.280 380 Y C 2.026 177.947 175.900 0.034 0.000 1.178 380 Y CA 2.269 60.395 58.100 0.044 0.000 1.146 380 Y CB -0.328 38.157 38.460 0.043 0.000 0.968 380 Y HN 0.490 nan 8.280 nan 0.000 0.504 381 I N -1.718 118.995 120.570 0.238 0.000 2.567 381 I HA -0.136 4.026 4.170 -0.012 0.000 0.257 381 I C 2.314 178.446 176.117 0.025 0.000 1.184 381 I CA 1.315 62.702 61.300 0.144 0.000 1.451 381 I CB -0.906 37.168 38.000 0.123 0.000 1.089 381 I HN 0.193 nan 8.210 nan 0.000 0.441 382 A N 2.132 124.948 122.820 -0.008 0.000 1.858 382 A HA -0.251 4.061 4.320 -0.012 0.000 0.216 382 A C 1.819 179.342 177.584 -0.102 0.000 1.190 382 A CA 2.436 54.427 52.037 -0.076 0.000 0.617 382 A CB -1.048 17.904 19.000 -0.080 0.000 0.827 382 A HN 0.516 nan 8.150 nan 0.000 0.443 383 D N -0.652 119.691 120.400 -0.094 0.000 2.123 383 D HA -0.140 4.492 4.640 -0.012 0.000 0.196 383 D C 1.791 178.041 176.300 -0.082 0.000 0.992 383 D CA 1.291 55.249 54.000 -0.069 0.000 0.833 383 D CB -0.213 40.518 40.800 -0.115 0.000 0.954 383 D HN 0.320 nan 8.370 nan 0.000 0.455 384 L N 0.337 121.486 121.223 -0.124 0.000 2.017 384 L HA -0.113 4.220 4.340 -0.012 0.000 0.208 384 L C 2.183 179.042 176.870 -0.017 0.000 1.073 384 L CA 1.373 56.189 54.840 -0.040 0.000 0.745 384 L CB -0.710 41.403 42.059 0.091 0.000 0.894 384 L HN 0.035 nan 8.230 nan 0.000 0.432 385 V N -1.210 118.686 119.914 -0.030 0.000 2.343 385 V HA -0.234 3.878 4.120 -0.012 0.000 0.247 385 V C 2.439 178.493 176.094 -0.066 0.000 1.051 385 V CA 1.864 64.137 62.300 -0.045 0.000 1.036 385 V CB -0.028 31.759 31.823 -0.059 0.000 0.654 385 V HN 0.343 nan 8.190 nan 0.000 0.451 386 V N 0.593 120.450 119.914 -0.095 0.000 2.295 386 V HA -0.229 3.884 4.120 -0.012 0.000 0.246 386 V C 2.821 178.893 176.094 -0.036 0.000 1.049 386 V CA 2.108 64.341 62.300 -0.111 0.000 1.024 386 V CB -1.362 30.317 31.823 -0.240 0.000 0.648 386 V HN 0.641 nan 8.190 nan 0.000 0.447 387 A N -0.221 122.605 122.820 0.010 0.000 1.940 387 A HA -0.157 4.156 4.320 -0.012 0.000 0.219 387 A C 2.154 179.736 177.584 -0.004 0.000 1.176 387 A CA 1.815 53.870 52.037 0.030 0.000 0.631 387 A CB -0.530 18.478 19.000 0.014 0.000 0.814 387 A HN 0.539 nan 8.150 nan 0.000 0.446 388 L N -1.242 119.973 121.223 -0.014 0.000 2.395 388 L HA 0.123 4.456 4.340 -0.012 0.000 0.218 388 L C 1.734 178.590 176.870 -0.023 0.000 1.130 388 L CA 0.470 55.299 54.840 -0.019 0.000 0.826 388 L CB -0.537 41.514 42.059 -0.014 0.000 0.941 388 L HN 0.576 nan 8.230 nan 0.000 0.451 389 G N 0.572 109.354 108.800 -0.029 0.000 2.249 389 G HA2 -0.356 3.597 3.960 -0.012 0.000 0.273 389 G HA3 -0.356 3.597 3.960 -0.012 0.000 0.273 389 G C 1.112 175.993 174.900 -0.032 0.000 1.036 389 G CA 0.705 45.784 45.100 -0.036 0.000 0.824 389 G HN 0.512 nan 8.290 nan 0.000 0.504 390 S N -1.101 114.580 115.700 -0.031 0.000 2.436 390 S HA 0.330 4.792 4.470 -0.012 0.000 0.228 390 S C 2.440 177.041 174.600 0.001 0.000 1.014 390 S CA 1.510 59.702 58.200 -0.014 0.000 0.950 390 S CB -0.100 63.080 63.200 -0.033 0.000 0.784 390 S HN 2.373 nan 8.310 nan 0.000 0.504 391 G N 0.332 109.104 108.800 -0.047 0.000 2.184 391 G HA2 -0.234 3.719 3.960 -0.012 0.000 0.264 391 G HA3 -0.234 3.719 3.960 -0.012 0.000 0.264 391 G C -0.171 174.647 174.900 -0.135 0.000 0.975 391 G CA 0.397 45.453 45.100 -0.073 0.000 0.642 391 G HN 0.669 nan 8.290 nan 0.000 0.536 392 Q N -0.602 119.103 119.800 -0.158 0.000 2.285 392 Q HA 0.740 5.072 4.340 -0.012 0.000 0.269 392 Q C -0.922 175.017 176.000 -0.102 0.000 1.030 392 Q CA -0.619 55.079 55.803 -0.175 0.000 0.788 392 Q CB 2.797 31.331 28.738 -0.341 0.000 1.266 392 Q HN 0.410 nan 8.270 nan 0.000 0.438 393 I N 2.271 122.796 120.570 -0.075 0.000 2.686 393 I HA 0.446 4.608 4.170 -0.012 0.000 0.295 393 I C -1.592 174.453 176.117 -0.119 0.000 1.114 393 I CA -0.793 60.459 61.300 -0.080 0.000 1.038 393 I CB 1.808 39.764 38.000 -0.073 0.000 1.238 393 I HN 0.551 nan 8.210 nan 0.000 0.420 394 K N 3.877 124.197 120.400 -0.133 0.000 2.413 394 K HA 0.477 4.789 4.320 -0.012 0.000 0.257 394 K C -0.736 175.559 176.600 -0.510 0.000 0.946 394 K CA -0.594 55.555 56.287 -0.229 0.000 0.823 394 K CB 1.938 34.378 32.500 -0.099 0.000 1.109 394 K HN 0.462 nan 8.250 nan 0.000 0.427 395 T N 1.641 115.819 114.554 -0.627 0.000 3.541 395 T HA 0.390 4.733 4.350 -0.012 0.000 0.309 395 T C -0.087 174.303 174.700 -0.517 0.000 0.973 395 T CA 0.342 61.956 62.100 -0.810 0.000 0.993 395 T CB -0.253 68.465 68.868 -0.250 0.000 1.206 395 T HN 1.155 nan 8.240 nan 0.000 0.489 396 G N 1.000 109.570 108.800 -0.383 0.000 2.440 396 G HA2 0.412 4.364 3.960 -0.012 0.000 0.684 396 G HA3 0.412 4.364 3.960 -0.012 0.000 0.684 396 G C -0.109 174.876 174.900 0.142 0.000 1.309 396 G CA -0.396 44.746 45.100 0.070 0.000 0.931 396 G HN 0.799 nan 8.290 nan 0.000 0.612 397 A N 0.862 123.741 122.820 0.098 0.000 2.521 397 A HA 0.575 4.888 4.320 -0.012 0.000 0.237 397 A C -0.964 176.530 177.584 -0.150 0.000 1.087 397 A CA 0.245 52.255 52.037 -0.045 0.000 0.777 397 A CB -0.084 18.749 19.000 -0.278 0.000 1.035 397 A HN 0.885 nan 8.150 nan 0.000 0.510 398 P HA 0.234 nan 4.420 nan 0.000 0.232 398 P C -0.642 176.357 177.300 -0.502 0.000 1.738 398 P CA 0.223 63.069 63.100 -0.423 0.000 0.948 398 P CB -0.642 30.685 31.700 -0.622 0.000 1.943 399 C N 2.384 121.465 119.300 -0.365 0.000 3.113 399 C HA 0.561 5.014 4.460 -0.012 0.000 0.376 399 C C -1.175 173.742 174.990 -0.123 0.000 1.077 399 C CA -0.300 58.553 59.018 -0.275 0.000 1.253 399 C CB 0.554 28.030 27.740 -0.441 0.000 1.637 399 C HN 0.605 nan 8.230 nan 0.000 0.535 400 R N 3.134 123.605 120.500 -0.050 0.000 1.055 400 R HA -0.089 4.243 4.340 -0.012 0.000 0.428 400 R C 0.890 177.193 176.300 0.004 0.000 1.347 400 R CA 0.552 56.646 56.100 -0.011 0.000 1.016 400 R CB -1.263 29.033 30.300 -0.008 0.000 3.135 400 R HN 1.467 nan 8.270 nan 0.000 0.511 401 G N 2.526 111.336 108.800 0.016 0.000 2.475 401 G HA2 -0.338 3.614 3.960 -0.012 0.000 0.220 401 G HA3 -0.338 3.614 3.960 -0.012 0.000 0.220 401 G C 1.178 176.098 174.900 0.033 0.000 1.125 401 G CA 1.103 46.219 45.100 0.026 0.000 0.755 401 G HN 0.802 nan 8.290 nan 0.000 0.565 402 E N 0.658 120.878 120.200 0.034 0.000 2.418 402 E HA -0.067 4.276 4.350 -0.012 0.000 0.197 402 E C 1.988 178.628 176.600 0.066 0.000 1.026 402 E CA 0.387 56.815 56.400 0.045 0.000 0.862 402 E CB -0.121 29.601 29.700 0.036 0.000 0.799 402 E HN 0.311 nan 8.360 nan 0.000 0.518 403 R N 0.712 121.248 120.500 0.059 0.000 2.102 403 R HA 0.069 4.401 4.340 -0.012 0.000 0.208 403 R C 2.640 178.976 176.300 0.061 0.000 1.131 403 R CA 1.748 57.888 56.100 0.067 0.000 1.054 403 R CB -1.455 28.879 30.300 0.056 0.000 0.954 403 R HN 0.405 nan 8.270 nan 0.000 0.465 404 T N 0.020 114.602 114.554 0.046 0.000 2.881 404 T HA 0.007 4.350 4.350 -0.012 0.000 0.270 404 T C 2.109 176.849 174.700 0.066 0.000 1.068 404 T CA 1.158 63.293 62.100 0.057 0.000 1.131 404 T CB -0.251 68.637 68.868 0.033 0.000 0.871 404 T HN 0.185 nan 8.240 nan 0.000 0.479 405 A N 2.294 125.147 122.820 0.055 0.000 1.917 405 A HA -0.145 4.167 4.320 -0.012 0.000 0.219 405 A C 2.379 179.996 177.584 0.055 0.000 1.182 405 A CA 1.995 54.064 52.037 0.053 0.000 0.633 405 A CB -0.645 18.385 19.000 0.050 0.000 0.819 405 A HN 0.470 nan 8.150 nan 0.000 0.448 406 K N -0.129 120.305 120.400 0.057 0.000 2.057 406 K HA 0.022 4.335 4.320 -0.012 0.000 0.207 406 K C 1.764 178.394 176.600 0.051 0.000 1.049 406 K CA 1.242 57.555 56.287 0.043 0.000 0.931 406 K CB -0.523 31.998 32.500 0.035 0.000 0.714 406 K HN 0.530 nan 8.250 nan 0.000 0.440 407 L N 0.725 122.020 121.223 0.119 0.000 2.093 407 L HA -0.175 4.158 4.340 -0.012 0.000 0.208 407 L C 1.748 178.750 176.870 0.220 0.000 1.085 407 L CA 0.975 55.966 54.840 0.252 0.000 0.755 407 L CB -0.494 41.749 42.059 0.306 0.000 0.904 407 L HN 0.196 nan 8.230 nan 0.000 0.435 408 N N -0.136 118.644 118.700 0.134 0.000 2.142 408 N HA -0.212 4.520 4.740 -0.012 0.000 0.186 408 N C 1.887 177.427 175.510 0.049 0.000 1.023 408 N CA 1.043 54.154 53.050 0.101 0.000 0.852 408 N CB -0.246 38.286 38.487 0.074 0.000 0.998 408 N HN 0.279 nan 8.380 nan 0.000 0.424 409 Q N 1.004 120.814 119.800 0.018 0.000 2.124 409 Q HA 0.038 4.371 4.340 -0.012 0.000 0.202 409 Q C 1.960 177.900 176.000 -0.100 0.000 0.977 409 Q CA 1.105 56.897 55.803 -0.019 0.000 0.850 409 Q CB -0.388 28.344 28.738 -0.010 0.000 0.901 409 Q HN 0.374 nan 8.270 nan 0.000 0.429 410 L N -0.332 120.777 121.223 -0.190 0.000 2.042 410 L HA -0.212 4.120 4.340 -0.012 0.000 0.210 410 L C 2.336 178.983 176.870 -0.372 0.000 1.076 410 L CA 1.057 55.612 54.840 -0.475 0.000 0.749 410 L CB -0.542 40.910 42.059 -1.013 0.000 0.893 410 L HN 0.295 nan 8.230 nan 0.000 0.432 411 L N -0.665 120.521 121.223 -0.062 0.000 2.012 411 L HA -0.240 4.092 4.340 -0.012 0.000 0.210 411 L C 2.870 179.743 176.870 0.005 0.000 1.073 411 L CA 1.435 56.325 54.840 0.084 0.000 0.748 411 L CB -0.540 41.608 42.059 0.149 0.000 0.891 411 L HN 0.226 nan 8.230 nan 0.000 0.431 412 R N -0.002 120.489 120.500 -0.014 0.000 2.081 412 R HA -0.118 4.215 4.340 -0.012 0.000 0.235 412 R C 2.282 178.560 176.300 -0.036 0.000 1.131 412 R CA 1.354 57.450 56.100 -0.006 0.000 0.960 412 R CB -0.458 29.850 30.300 0.013 0.000 0.856 412 R HN 0.335 nan 8.270 nan 0.000 0.436 413 I N 0.867 121.367 120.570 -0.117 0.000 2.179 413 I HA -0.270 3.893 4.170 -0.012 0.000 0.242 413 I C 2.697 178.679 176.117 -0.224 0.000 1.088 413 I CA 1.321 62.473 61.300 -0.247 0.000 1.357 413 I CB -0.379 37.333 38.000 -0.480 0.000 1.051 413 I HN 0.275 nan 8.210 nan 0.000 0.409 414 E N 1.248 121.345 120.200 -0.172 0.000 2.070 414 E HA -0.334 4.008 4.350 -0.012 0.000 0.197 414 E C 2.130 178.710 176.600 -0.032 0.000 1.004 414 E CA 1.875 58.227 56.400 -0.080 0.000 0.805 414 E CB -0.103 29.600 29.700 0.005 0.000 0.744 414 E HN 0.511 nan 8.360 nan 0.000 0.451 415 E N 0.203 120.393 120.200 -0.016 0.000 2.077 415 E HA -0.230 4.112 4.350 -0.012 0.000 0.193 415 E C 1.965 178.569 176.600 0.006 0.000 0.989 415 E CA 1.261 57.662 56.400 0.002 0.000 0.800 415 E CB 0.018 29.725 29.700 0.013 0.000 0.746 415 E HN 0.353 nan 8.360 nan 0.000 0.452 416 E N 0.206 120.414 120.200 0.013 0.000 2.110 416 E HA -0.174 4.168 4.350 -0.012 0.000 0.193 416 E C 2.226 178.855 176.600 0.049 0.000 0.988 416 E CA 0.984 57.415 56.400 0.052 0.000 0.804 416 E CB -0.013 29.762 29.700 0.124 0.000 0.745 416 E HN 0.375 nan 8.360 nan 0.000 0.458 417 L N -0.228 121.002 121.223 0.012 0.000 2.313 417 L HA 0.066 4.399 4.340 -0.012 0.000 0.214 417 L C 1.222 178.099 176.870 0.013 0.000 1.119 417 L CA 0.405 55.255 54.840 0.017 0.000 0.809 417 L CB -0.470 41.569 42.059 -0.033 0.000 0.933 417 L HN 0.192 nan 8.230 nan 0.000 0.449 418 G N -0.674 108.124 108.800 -0.004 0.000 2.796 418 G HA2 -0.207 3.746 3.960 -0.012 0.000 0.571 418 G HA3 -0.207 3.746 3.960 -0.012 0.000 0.571 418 G C 0.478 175.358 174.900 -0.034 0.000 1.370 418 G CA -0.265 44.818 45.100 -0.029 0.000 0.856 418 G HN 0.193 nan 8.290 nan 0.000 0.538 419 A N -1.300 121.461 122.820 -0.099 0.000 2.168 419 A HA 0.187 4.500 4.320 -0.012 0.000 0.215 419 A C 1.638 179.242 177.584 0.034 0.000 1.152 419 A CA 2.094 54.090 52.037 -0.069 0.000 0.716 419 A CB -0.392 18.543 19.000 -0.109 0.000 0.794 419 A HN 0.812 nan 8.150 nan 0.000 0.465 420 H N -0.231 118.852 119.070 0.022 0.000 2.539 420 H HA 0.394 4.943 4.556 -0.012 0.000 0.267 420 H C 1.084 176.428 175.328 0.026 0.000 0.982 420 H CA -0.212 55.849 56.048 0.023 0.000 1.146 420 H CB -0.566 29.206 29.762 0.018 0.000 1.382 420 H HN 0.460 nan 8.280 nan 0.000 0.577 421 A N 2.023 124.921 122.820 0.130 0.000 2.520 421 A HA 0.101 4.413 4.320 -0.012 0.000 0.245 421 A C 0.501 178.146 177.584 0.102 0.000 1.072 421 A CA -0.318 51.771 52.037 0.087 0.000 0.761 421 A CB 0.342 19.372 19.000 0.049 0.000 1.004 421 A HN 0.025 nan 8.150 nan 0.000 0.499 422 K N 1.211 121.656 120.400 0.074 0.000 2.382 422 K HA 0.219 4.532 4.320 -0.012 0.000 0.275 422 K C -0.788 175.892 176.600 0.133 0.000 1.009 422 K CA 0.380 56.713 56.287 0.077 0.000 0.970 422 K CB 0.449 32.958 32.500 0.015 0.000 0.934 422 K HN 0.592 nan 8.250 nan 0.000 0.479 423 F N 0.282 120.246 119.950 0.023 0.000 2.532 423 F HA 0.552 5.072 4.527 -0.012 0.000 0.321 423 F C 0.421 176.246 175.800 0.042 0.000 1.089 423 F CA 0.524 58.551 58.000 0.046 0.000 0.926 423 F CB 1.621 40.663 39.000 0.069 0.000 1.168 423 F HN 0.793 nan 8.300 nan 0.000 0.459 424 G N 3.377 111.377 108.800 -1.333 0.000 2.631 424 G HA2 -0.109 3.844 3.960 -0.012 0.000 0.504 424 G HA3 -0.109 3.844 3.960 -0.012 0.000 0.504 424 G C -1.969 172.692 174.900 -0.398 0.000 1.306 424 G CA -0.551 43.862 45.100 -1.145 0.000 0.897 424 G HN 1.031 nan 8.290 nan 0.000 0.520 425 F N 2.251 121.958 119.950 -0.404 0.000 2.361 425 F HA 0.646 5.165 4.527 -0.013 0.000 0.364 425 F C -1.056 174.574 175.800 -0.283 0.000 1.117 425 F CA -2.243 55.509 58.000 -0.414 0.000 1.071 425 F CB 2.079 40.637 39.000 -0.736 0.000 1.188 425 F HN 0.198 nan 8.300 nan 0.000 0.464 426 P HA -0.147 nan 4.420 nan 0.000 0.216 426 P C 1.638 178.677 177.300 -0.435 0.000 1.154 426 P CA 2.008 64.826 63.100 -0.470 0.000 0.865 426 P CB 0.080 31.516 31.700 -0.440 0.000 0.789 427 G N -2.046 106.268 108.800 -0.810 0.000 2.501 427 G HA2 -0.203 3.750 3.960 -0.012 0.000 0.220 427 G HA3 -0.203 3.750 3.960 -0.012 0.000 0.220 427 G C 0.645 175.658 174.900 0.188 0.000 1.114 427 G CA 0.422 45.332 45.100 -0.317 0.000 0.757 427 G HN 0.256 nan 8.290 nan 0.000 0.559 428 W N 0.543 121.891 121.300 0.079 0.000 3.058 428 W HA 0.474 5.127 4.660 -0.012 0.000 0.306 428 W C 0.991 177.541 176.519 0.053 0.000 1.188 428 W CA -1.349 56.073 57.345 0.127 0.000 1.651 428 W CB -0.703 28.884 29.460 0.212 0.000 1.051 428 W HN -0.036 nan 8.180 nan 0.000 0.592 429 S N 0.000 115.821 115.700 0.202 0.000 2.498 429 S HA 0.000 4.463 4.470 -0.012 0.000 0.327 429 S CA 0.000 58.278 58.200 0.130 0.000 1.107 429 S CB 0.000 63.238 63.200 0.064 0.000 0.593 429 S HN 0.000 nan 8.310 nan 0.000 0.517