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 2vn9_1_A DATA FIRST_RESID -1 DATA SEQUENCE SMXXXXXXXX XXTDEYQLFE ELGKGAFSVV RRCMKIPTGQ EYAAKIINTK DATA SEQUENCE KLSARDHQKL EREARICRLL KHPNIVRLHD SISEEGFHYL VFDLVTGGEL DATA SEQUENCE FEDIVAREYY SEADASHCIQ QILESVNHCH LNGIVHRDLK PENLLLASKS DATA SEQUENCE KGAAVKLADF GLAIEVQGDQ QAWFGFAGTP GYLSPEVLRK DPYGKPVDMW DATA SEQUENCE ACGVILYILL VGYPPFWDED QHRLYQQIKA GAYDFPSPEW DTVTPEAKDL DATA SEQUENCE INKMLTINPA KRITASEALK HPWICQRSTV ASMMHRQETV DCLKKFNARR DATA SEQUENCE KLKGAILTTM L 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 0.000 174.573 174.600 -0.045 0.000 1.055 -1 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 -1 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 12 D N 1.754 122.108 120.400 -0.077 0.000 2.249 12 D HA 0.158 4.799 4.640 0.001 0.000 0.205 12 D C 1.687 177.926 176.300 -0.101 0.000 0.962 12 D CA 0.833 54.789 54.000 -0.073 0.000 0.860 12 D CB 0.294 41.060 40.800 -0.057 0.000 0.955 12 D HN 0.610 nan 8.370 nan 0.000 0.505 13 E N -1.437 118.694 120.200 -0.114 0.000 2.340 13 E HA 0.108 4.459 4.350 0.001 0.000 0.198 13 E C -0.362 175.949 176.600 -0.482 0.000 0.961 13 E CA 0.189 56.436 56.400 -0.255 0.000 0.905 13 E CB 0.659 30.249 29.700 -0.184 0.000 0.884 13 E HN 0.183 nan 8.360 nan 0.000 0.491 14 Y N -0.271 119.959 120.300 -0.116 0.000 2.588 14 Y HA 0.365 4.916 4.550 0.001 0.000 0.343 14 Y C -0.678 175.131 175.900 -0.151 0.000 1.065 14 Y CA -1.038 57.002 58.100 -0.099 0.000 1.038 14 Y CB 1.809 40.203 38.460 -0.111 0.000 1.297 14 Y HN -0.283 nan 8.280 nan 0.000 0.467 15 Q N 2.334 122.146 119.800 0.019 0.000 2.325 15 Q HA 0.561 4.902 4.340 0.001 0.000 0.270 15 Q C -1.761 173.973 176.000 -0.443 0.000 1.020 15 Q CA -0.624 55.036 55.803 -0.238 0.000 0.785 15 Q CB 1.257 29.837 28.738 -0.264 0.000 1.259 15 Q HN 0.694 nan 8.270 nan 0.000 0.452 16 L N 4.735 125.691 121.223 -0.445 0.000 2.331 16 L HA 0.354 4.694 4.340 0.001 0.000 0.278 16 L C -0.369 176.137 176.870 -0.606 0.000 1.106 16 L CA 0.040 54.670 54.840 -0.349 0.000 0.824 16 L CB 0.350 42.307 42.059 -0.170 0.000 1.142 16 L HN 0.682 nan 8.230 nan 0.000 0.443 17 F N 0.165 120.140 119.950 0.042 0.000 3.084 17 F HA 0.315 4.843 4.527 0.001 0.000 0.232 17 F C 0.773 176.594 175.800 0.035 0.000 1.511 17 F CA -0.693 57.328 58.000 0.034 0.000 0.942 17 F CB 0.071 39.092 39.000 0.034 0.000 1.935 17 F HN 0.422 nan 8.300 nan 0.000 0.403 18 E N 1.758 122.126 120.200 0.280 0.000 2.392 18 E HA 0.027 4.378 4.350 0.001 0.000 0.259 18 E C -0.812 175.861 176.600 0.122 0.000 1.108 18 E CA -0.324 56.167 56.400 0.153 0.000 0.916 18 E CB 0.790 30.559 29.700 0.116 0.000 0.989 18 E HN 0.567 nan 8.360 nan 0.000 0.432 19 E N 1.635 121.889 120.200 0.090 0.000 2.324 19 E HA 0.062 4.413 4.350 0.001 0.000 0.271 19 E C 0.460 177.103 176.600 0.071 0.000 1.028 19 E CA -0.195 56.252 56.400 0.078 0.000 0.890 19 E CB 0.549 30.287 29.700 0.063 0.000 1.004 19 E HN 0.569 nan 8.360 nan 0.000 0.431 20 L N 3.335 124.602 121.223 0.074 0.000 2.130 20 L HA 0.324 4.665 4.340 0.001 0.000 0.200 20 L C 1.238 178.137 176.870 0.048 0.000 1.075 20 L CA 0.741 55.618 54.840 0.062 0.000 0.768 20 L CB -0.042 42.059 42.059 0.070 0.000 0.933 20 L HN 0.674 nan 8.230 nan 0.000 0.451 21 G N -1.136 107.694 108.800 0.049 0.000 2.650 21 G HA2 0.480 4.440 3.960 0.001 0.000 0.310 21 G HA3 0.480 4.440 3.960 0.001 0.000 0.310 21 G C -1.632 173.293 174.900 0.041 0.000 1.270 21 G CA -0.476 44.646 45.100 0.037 0.000 0.810 21 G HN -0.131 nan 8.290 nan 0.000 0.493 22 K N -1.645 118.774 120.400 0.031 0.000 2.430 22 K HA 0.729 5.049 4.320 0.001 0.000 0.268 22 K C -0.371 176.242 176.600 0.022 0.000 1.043 22 K CA -0.513 55.794 56.287 0.033 0.000 0.899 22 K CB 2.427 34.945 32.500 0.031 0.000 1.472 22 K HN 0.906 nan 8.250 nan 0.000 0.451 23 G N -0.870 107.944 108.800 0.023 0.000 2.975 23 G HA2 0.507 4.468 3.960 0.001 0.000 0.291 23 G HA3 0.507 4.468 3.960 0.001 0.000 0.291 23 G C -0.551 174.358 174.900 0.015 0.000 1.334 23 G CA -0.255 44.853 45.100 0.013 0.000 0.843 23 G HN 0.495 nan 8.290 nan 0.000 0.548 24 A N -2.176 120.650 122.820 0.010 0.000 2.235 24 A HA 0.513 4.834 4.320 0.001 0.000 0.208 24 A C 0.864 178.455 177.584 0.012 0.000 1.172 24 A CA 1.821 53.865 52.037 0.011 0.000 0.786 24 A CB -1.011 17.994 19.000 0.008 0.000 0.804 24 A HN 2.042 nan 8.150 nan 0.000 0.479 25 F N -0.802 119.156 119.950 0.014 0.000 2.545 25 F HA 0.500 5.028 4.527 0.001 0.000 0.332 25 F C -0.009 175.806 175.800 0.024 0.000 1.264 25 F CA 0.070 58.079 58.000 0.015 0.000 0.955 25 F CB -0.926 38.076 39.000 0.003 0.000 1.487 25 F HN 0.765 nan 8.300 nan 0.000 0.489 26 S N -0.003 115.718 115.700 0.035 0.000 2.533 26 S HA 0.810 5.281 4.470 0.001 0.000 0.271 26 S C -1.334 173.302 174.600 0.061 0.000 1.143 26 S CA -0.404 57.827 58.200 0.052 0.000 0.891 26 S CB 1.461 64.692 63.200 0.052 0.000 1.105 26 S HN 1.289 nan 8.310 nan 0.000 0.468 27 V N 2.327 122.288 119.914 0.078 0.000 2.630 27 V HA 0.661 4.782 4.120 0.001 0.000 0.305 27 V C -0.472 175.678 176.094 0.093 0.000 1.046 27 V CA -0.688 61.660 62.300 0.079 0.000 0.934 27 V CB 1.804 33.677 31.823 0.083 0.000 1.003 27 V HN 0.847 nan 8.190 nan 0.000 0.451 28 V N 5.196 125.163 119.914 0.089 0.000 2.378 28 V HA 0.537 4.658 4.120 0.001 0.000 0.288 28 V C -0.064 176.096 176.094 0.108 0.000 1.016 28 V CA -0.672 61.693 62.300 0.109 0.000 0.840 28 V CB 1.402 33.281 31.823 0.094 0.000 0.994 28 V HN 0.830 nan 8.190 nan 0.000 0.431 29 R N 3.125 123.700 120.500 0.126 0.000 2.637 29 R HA 0.577 4.918 4.340 0.001 0.000 0.291 29 R C -0.104 176.289 176.300 0.156 0.000 0.963 29 R CA -0.929 55.247 56.100 0.126 0.000 0.901 29 R CB 2.371 32.735 30.300 0.106 0.000 1.160 29 R HN 0.638 nan 8.270 nan 0.000 0.457 30 R N 1.584 122.189 120.500 0.176 0.000 2.679 30 R HA 0.149 4.490 4.340 0.001 0.000 0.268 30 R C -0.501 175.982 176.300 0.304 0.000 1.044 30 R CA 0.159 56.389 56.100 0.217 0.000 1.105 30 R CB 0.332 30.746 30.300 0.190 0.000 0.989 30 R HN 0.858 nan 8.270 nan 0.000 0.447 31 C N 2.171 121.667 119.300 0.326 0.000 3.241 31 C HA 0.668 5.128 4.460 0.001 0.000 0.312 31 C C -0.833 174.419 174.990 0.438 0.000 1.350 31 C CA -1.184 58.049 59.018 0.358 0.000 1.415 31 C CB 1.614 29.475 27.740 0.200 0.000 1.770 31 C HN 0.769 nan 8.230 nan 0.000 0.466 32 M N 2.155 122.035 119.600 0.468 0.000 2.326 32 M HA 0.409 4.890 4.480 0.001 0.000 0.306 32 M C -0.493 176.001 176.300 0.324 0.000 1.054 32 M CA -0.335 55.205 55.300 0.400 0.000 0.922 32 M CB 2.144 35.004 32.600 0.433 0.000 1.632 32 M HN 0.853 nan 8.290 nan 0.000 0.436 33 K N 3.029 123.593 120.400 0.274 0.000 2.451 33 K HA 0.291 4.612 4.320 0.001 0.000 0.280 33 K C -0.943 175.601 176.600 -0.093 0.000 1.020 33 K CA 0.165 56.396 56.287 -0.094 0.000 1.008 33 K CB 0.455 32.949 32.500 -0.011 0.000 0.917 33 K HN 0.568 nan 8.250 nan 0.000 0.478 34 I N 7.293 127.747 120.570 -0.195 0.000 2.395 34 I HA 0.144 4.315 4.170 0.001 0.000 0.289 34 I C -1.264 174.782 176.117 -0.117 0.000 1.023 34 I CA -1.666 59.566 61.300 -0.112 0.000 1.350 34 I CB 1.372 39.310 38.000 -0.105 0.000 1.409 34 I HN 0.645 nan 8.210 nan 0.000 0.507 35 P HA 0.062 nan 4.420 nan 0.000 0.274 35 P C 1.060 178.349 177.300 -0.017 0.000 1.352 35 P CA 0.133 63.214 63.100 -0.033 0.000 0.947 35 P CB 0.102 31.785 31.700 -0.028 0.000 1.437 36 T N -4.032 110.509 114.554 -0.022 0.000 2.995 36 T HA 0.127 4.478 4.350 0.001 0.000 0.269 36 T C 1.637 176.338 174.700 0.001 0.000 1.091 36 T CA 1.198 63.292 62.100 -0.010 0.000 1.128 36 T CB -1.107 67.756 68.868 -0.007 0.000 0.891 36 T HN 0.208 nan 8.240 nan 0.000 0.492 37 G N 0.935 109.746 108.800 0.018 0.000 2.148 37 G HA2 -0.245 3.715 3.960 0.001 0.000 0.254 37 G HA3 -0.245 3.715 3.960 0.001 0.000 0.254 37 G C -0.135 174.773 174.900 0.012 0.000 0.981 37 G CA 0.136 45.253 45.100 0.028 0.000 0.670 37 G HN 0.699 nan 8.290 nan 0.000 0.528 38 Q N 0.610 120.416 119.800 0.010 0.000 2.332 38 Q HA 0.335 4.676 4.340 0.001 0.000 0.263 38 Q C 0.268 176.189 176.000 -0.131 0.000 0.979 38 Q CA 0.160 55.915 55.803 -0.079 0.000 0.885 38 Q CB 0.764 29.454 28.738 -0.079 0.000 1.218 38 Q HN 0.643 nan 8.270 nan 0.000 0.405 39 E N 2.004 122.043 120.200 -0.269 0.000 2.313 39 E HA 0.351 4.702 4.350 0.001 0.000 0.272 39 E C -1.080 175.208 176.600 -0.519 0.000 1.038 39 E CA -0.057 56.219 56.400 -0.206 0.000 0.863 39 E CB 0.851 30.486 29.700 -0.108 0.000 1.060 39 E HN 0.405 nan 8.360 nan 0.000 0.402 40 Y N -0.615 119.769 120.300 0.140 0.000 2.689 40 Y HA 0.510 5.061 4.550 0.001 0.000 0.333 40 Y C -0.604 175.381 175.900 0.142 0.000 1.190 40 Y CA -1.235 56.947 58.100 0.137 0.000 1.063 40 Y CB 1.741 40.275 38.460 0.124 0.000 1.294 40 Y HN 0.553 nan 8.280 nan 0.000 0.466 41 A N 0.951 123.976 122.820 0.342 0.000 2.271 41 A HA 0.805 5.126 4.320 0.001 0.000 0.317 41 A C -0.898 176.853 177.584 0.278 0.000 1.245 41 A CA -0.407 51.792 52.037 0.269 0.000 0.857 41 A CB 0.037 19.180 19.000 0.240 0.000 1.175 41 A HN 0.787 nan 8.150 nan 0.000 0.512 42 A N 3.021 125.961 122.820 0.201 0.000 2.249 42 A HA 0.559 4.880 4.320 0.001 0.000 0.314 42 A C 0.129 177.843 177.584 0.218 0.000 1.290 42 A CA -0.549 51.590 52.037 0.170 0.000 0.893 42 A CB 0.241 19.302 19.000 0.101 0.000 1.165 42 A HN 0.786 nan 8.150 nan 0.000 0.530 43 K N 3.520 124.082 120.400 0.269 0.000 2.276 43 K HA 0.516 4.836 4.320 0.001 0.000 0.285 43 K C -1.156 175.546 176.600 0.170 0.000 1.062 43 K CA -0.179 56.249 56.287 0.235 0.000 0.918 43 K CB 0.297 32.998 32.500 0.334 0.000 1.055 43 K HN 0.679 nan 8.250 nan 0.000 0.477 44 I N 6.238 126.879 120.570 0.119 0.000 2.355 44 I HA 0.264 4.434 4.170 0.001 0.000 0.288 44 I C -0.697 175.453 176.117 0.055 0.000 0.999 44 I CA -0.924 60.393 61.300 0.029 0.000 1.163 44 I CB 1.288 39.330 38.000 0.071 0.000 1.316 44 I HN 0.443 nan 8.210 nan 0.000 0.454 45 I N 5.965 126.543 120.570 0.013 0.000 2.354 45 I HA 0.225 4.396 4.170 0.001 0.000 0.286 45 I C 0.312 176.414 176.117 -0.024 0.000 1.007 45 I CA -0.340 60.969 61.300 0.014 0.000 1.167 45 I CB 0.870 38.862 38.000 -0.012 0.000 1.320 45 I HN 0.478 nan 8.210 nan 0.000 0.458 46 N N 4.249 122.907 118.700 -0.069 0.000 2.431 46 N HA 0.012 4.753 4.740 0.001 0.000 0.265 46 N C 0.877 176.230 175.510 -0.260 0.000 1.184 46 N CA 0.340 53.159 53.050 -0.386 0.000 0.943 46 N CB 0.950 39.262 38.487 -0.292 0.000 1.080 46 N HN 0.772 nan 8.380 nan 0.000 0.477 47 T N 0.347 114.728 114.554 -0.288 0.000 3.054 47 T HA 0.188 4.538 4.350 0.001 0.000 0.255 47 T C 1.350 175.978 174.700 -0.120 0.000 1.035 47 T CA 0.006 62.043 62.100 -0.105 0.000 0.941 47 T CB 0.203 69.095 68.868 0.039 0.000 1.026 47 T HN 0.330 nan 8.240 nan 0.000 0.533 48 K N 1.626 121.902 120.400 -0.208 0.000 2.063 48 K HA 0.017 4.338 4.320 0.001 0.000 0.208 48 K C 2.003 178.550 176.600 -0.088 0.000 1.048 48 K CA 1.303 57.501 56.287 -0.149 0.000 0.928 48 K CB 0.006 32.405 32.500 -0.168 0.000 0.713 48 K HN 0.294 nan 8.250 nan 0.000 0.442 49 K N 0.332 120.684 120.400 -0.079 0.000 2.374 49 K HA 0.158 4.479 4.320 0.001 0.000 0.196 49 K C 0.014 176.596 176.600 -0.030 0.000 1.023 49 K CA -0.092 56.167 56.287 -0.047 0.000 1.103 49 K CB 0.325 32.801 32.500 -0.040 0.000 0.848 49 K HN 0.087 nan 8.250 nan 0.000 0.528 50 L N 2.706 123.914 121.223 -0.025 0.000 2.456 50 L HA -0.000 4.340 4.340 0.001 0.000 0.272 50 L C 0.923 177.799 176.870 0.010 0.000 1.189 50 L CA -0.100 54.742 54.840 0.003 0.000 0.846 50 L CB 0.592 42.674 42.059 0.039 0.000 1.111 50 L HN 0.170 nan 8.230 nan 0.000 0.475 51 S N 1.905 117.613 115.700 0.015 0.000 2.593 51 S HA 0.225 4.696 4.470 0.001 0.000 0.269 51 S C 1.131 175.754 174.600 0.038 0.000 1.334 51 S CA -0.230 57.979 58.200 0.016 0.000 1.015 51 S CB 1.509 64.716 63.200 0.013 0.000 0.912 51 S HN 0.709 nan 8.310 nan 0.000 0.541 52 A N 1.882 124.718 122.820 0.026 0.000 1.892 52 A HA -0.190 4.131 4.320 0.001 0.000 0.218 52 A C 2.293 179.913 177.584 0.060 0.000 1.188 52 A CA 1.911 53.972 52.037 0.040 0.000 0.631 52 A CB -0.964 18.044 19.000 0.014 0.000 0.822 52 A HN 0.955 nan 8.150 nan 0.000 0.447 53 R N -0.656 119.867 120.500 0.037 0.000 2.091 53 R HA -0.177 4.164 4.340 0.001 0.000 0.238 53 R C 1.406 177.724 176.300 0.029 0.000 1.136 53 R CA 1.890 58.009 56.100 0.031 0.000 0.959 53 R CB -0.312 30.001 30.300 0.022 0.000 0.856 53 R HN 0.494 nan 8.270 nan 0.000 0.437 54 D N -0.882 119.536 120.400 0.029 0.000 2.149 54 D HA -0.162 4.479 4.640 0.001 0.000 0.201 54 D C 1.754 178.049 176.300 -0.007 0.000 0.972 54 D CA 0.930 54.935 54.000 0.010 0.000 0.835 54 D CB -0.355 40.450 40.800 0.008 0.000 0.966 54 D HN 0.379 nan 8.370 nan 0.000 0.476 55 H N 1.058 120.105 119.070 -0.038 0.000 2.421 55 H HA -0.029 4.528 4.556 0.001 0.000 0.298 55 H C 1.610 176.907 175.328 -0.052 0.000 1.087 55 H CA 1.163 57.179 56.048 -0.054 0.000 1.330 55 H CB 0.446 30.180 29.762 -0.046 0.000 1.388 55 H HN 0.241 nan 8.280 nan 0.000 0.526 56 Q N 0.189 120.014 119.800 0.041 0.000 2.224 56 Q HA -0.088 4.252 4.340 0.001 0.000 0.203 56 Q C 2.208 178.181 176.000 -0.045 0.000 0.970 56 Q CA 0.907 56.718 55.803 0.013 0.000 0.865 56 Q CB 0.244 29.005 28.738 0.038 0.000 0.922 56 Q HN 0.428 nan 8.270 nan 0.000 0.445 57 K N 0.184 120.548 120.400 -0.061 0.000 2.103 57 K HA -0.109 4.212 4.320 0.001 0.000 0.204 57 K C 1.988 178.518 176.600 -0.116 0.000 1.052 57 K CA 0.653 56.903 56.287 -0.062 0.000 0.945 57 K CB -0.093 32.381 32.500 -0.042 0.000 0.722 57 K HN 0.095 nan 8.250 nan 0.000 0.443 58 L N 2.297 123.389 121.223 -0.217 0.000 2.046 58 L HA -0.160 4.180 4.340 0.001 0.000 0.208 58 L C 1.793 178.476 176.870 -0.312 0.000 1.077 58 L CA 1.823 56.473 54.840 -0.317 0.000 0.747 58 L CB -0.352 41.378 42.059 -0.549 0.000 0.896 58 L HN 0.115 nan 8.230 nan 0.000 0.432 59 E N -0.654 119.363 120.200 -0.305 0.000 2.085 59 E HA -0.288 4.063 4.350 0.001 0.000 0.194 59 E C 2.307 178.855 176.600 -0.086 0.000 0.994 59 E CA 1.434 57.737 56.400 -0.161 0.000 0.801 59 E CB -0.257 29.411 29.700 -0.053 0.000 0.743 59 E HN 0.448 nan 8.360 nan 0.000 0.453 60 R N 1.176 121.636 120.500 -0.066 0.000 2.070 60 R HA -0.214 4.127 4.340 0.001 0.000 0.233 60 R C 2.319 178.603 176.300 -0.027 0.000 1.137 60 R CA 1.869 57.950 56.100 -0.031 0.000 0.945 60 R CB -0.118 30.173 30.300 -0.015 0.000 0.845 60 R HN 0.172 nan 8.270 nan 0.000 0.430 61 E N -0.144 120.038 120.200 -0.030 0.000 2.058 61 E HA -0.215 4.135 4.350 0.001 0.000 0.194 61 E C 1.794 178.397 176.600 0.005 0.000 0.997 61 E CA 1.334 57.742 56.400 0.012 0.000 0.801 61 E CB -0.160 29.557 29.700 0.029 0.000 0.746 61 E HN 0.478 nan 8.360 nan 0.000 0.450 62 A N 1.601 124.398 122.820 -0.040 0.000 1.883 62 A HA -0.231 4.089 4.320 0.001 0.000 0.217 62 A C 2.249 179.810 177.584 -0.039 0.000 1.186 62 A CA 1.775 53.788 52.037 -0.040 0.000 0.624 62 A CB -0.678 18.292 19.000 -0.050 0.000 0.822 62 A HN 0.302 nan 8.150 nan 0.000 0.444 63 R N -0.388 120.091 120.500 -0.035 0.000 2.073 63 R HA -0.094 4.247 4.340 0.001 0.000 0.234 63 R C 1.985 178.257 176.300 -0.046 0.000 1.134 63 R CA 1.856 57.938 56.100 -0.031 0.000 0.952 63 R CB -0.410 29.878 30.300 -0.019 0.000 0.850 63 R HN 0.534 nan 8.270 nan 0.000 0.433 64 I N 0.087 120.626 120.570 -0.052 0.000 2.179 64 I HA -0.355 3.816 4.170 0.001 0.000 0.242 64 I C 2.402 178.416 176.117 -0.173 0.000 1.088 64 I CA 1.123 62.370 61.300 -0.087 0.000 1.357 64 I CB -0.169 37.798 38.000 -0.055 0.000 1.051 64 I HN 0.370 nan 8.210 nan 0.000 0.409 65 C N 0.044 119.248 119.300 -0.160 0.000 2.440 65 C HA -0.139 4.322 4.460 0.001 0.000 0.278 65 C C 2.900 177.809 174.990 -0.134 0.000 1.295 65 C CA 0.724 59.634 59.018 -0.181 0.000 1.738 65 C CB -1.207 26.527 27.740 -0.009 0.000 1.987 65 C HN 0.450 nan 8.230 nan 0.000 0.492 66 R N 0.438 120.876 120.500 -0.104 0.000 2.120 66 R HA -0.127 4.214 4.340 0.001 0.000 0.234 66 R C 1.997 178.257 176.300 -0.066 0.000 1.123 66 R CA 1.194 57.242 56.100 -0.087 0.000 0.975 66 R CB -0.345 29.919 30.300 -0.061 0.000 0.866 66 R HN 0.434 nan 8.270 nan 0.000 0.446 67 L N 0.704 121.886 121.223 -0.068 0.000 2.109 67 L HA 0.075 4.415 4.340 0.001 0.000 0.207 67 L C 0.164 177.026 176.870 -0.014 0.000 1.086 67 L CA 1.386 56.201 54.840 -0.042 0.000 0.760 67 L CB -0.008 42.021 42.059 -0.050 0.000 0.910 67 L HN 0.074 nan 8.230 nan 0.000 0.437 68 L N 1.040 122.233 121.223 -0.050 0.000 2.265 68 L HA 0.291 4.631 4.340 0.001 0.000 0.288 68 L C -0.004 176.892 176.870 0.042 0.000 1.058 68 L CA 0.018 54.873 54.840 0.024 0.000 0.809 68 L CB 0.617 42.607 42.059 -0.115 0.000 1.179 68 L HN 0.011 nan 8.230 nan 0.000 0.429 69 K N 4.008 124.485 120.400 0.128 0.000 2.664 69 K HA 0.365 4.685 4.320 0.001 0.000 0.234 69 K C -1.527 175.044 176.600 -0.048 0.000 0.980 69 K CA -0.547 55.764 56.287 0.040 0.000 0.996 69 K CB 0.749 33.275 32.500 0.043 0.000 1.190 69 K HN 0.596 nan 8.250 nan 0.000 0.479 70 H N 3.471 122.430 119.070 -0.185 0.000 3.085 70 H HA 0.196 4.752 4.556 0.001 0.000 0.356 70 H C -2.399 172.857 175.328 -0.120 0.000 1.178 70 H CA -1.467 54.405 56.048 -0.293 0.000 1.214 70 H CB 2.440 31.914 29.762 -0.480 0.000 1.881 70 H HN 0.268 nan 8.280 nan 0.000 0.538 71 P HA -0.104 nan 4.420 nan 0.000 0.217 71 P C 0.048 177.351 177.300 0.005 0.000 1.148 71 P CA 1.508 64.485 63.100 -0.204 0.000 0.834 71 P CB 0.250 31.772 31.700 -0.297 0.000 0.783 72 N N -1.370 117.462 118.700 0.220 0.000 2.273 72 N HA 0.220 4.961 4.740 0.001 0.000 0.231 72 N C -0.189 175.439 175.510 0.196 0.000 1.134 72 N CA -0.065 53.114 53.050 0.214 0.000 0.856 72 N CB 0.192 38.807 38.487 0.215 0.000 1.068 72 N HN 0.137 nan 8.380 nan 0.000 0.510 73 I N 0.698 121.388 120.570 0.201 0.000 2.498 73 I HA 0.249 4.420 4.170 0.001 0.000 0.290 73 I C -0.232 175.987 176.117 0.170 0.000 1.032 73 I CA -1.223 60.197 61.300 0.201 0.000 1.073 73 I CB 2.309 40.433 38.000 0.208 0.000 1.251 73 I HN -0.240 nan 8.210 nan 0.000 0.426 74 V N 5.567 125.590 119.914 0.181 0.000 2.458 74 V HA -0.010 4.111 4.120 0.001 0.000 0.287 74 V C 0.618 176.860 176.094 0.248 0.000 1.009 74 V CA 0.117 62.526 62.300 0.181 0.000 1.091 74 V CB -0.016 31.867 31.823 0.100 0.000 0.960 74 V HN 0.604 nan 8.190 nan 0.000 0.476 75 R N 4.849 125.471 120.500 0.204 0.000 2.347 75 R HA 0.305 4.645 4.340 0.001 0.000 0.304 75 R C -0.748 175.576 176.300 0.041 0.000 1.072 75 R CA -0.369 55.758 56.100 0.046 0.000 0.980 75 R CB 0.497 30.738 30.300 -0.098 0.000 0.986 75 R HN 0.613 nan 8.270 nan 0.000 0.448 76 L N 5.325 126.497 121.223 -0.084 0.000 2.313 76 L HA 0.226 4.566 4.340 0.001 0.000 0.282 76 L C 0.339 176.940 176.870 -0.449 0.000 1.092 76 L CA 0.464 55.075 54.840 -0.380 0.000 0.831 76 L CB 0.742 42.537 42.059 -0.439 0.000 1.159 76 L HN 0.766 nan 8.230 nan 0.000 0.442 77 H N 2.593 121.532 119.070 -0.218 0.000 2.582 77 H HA 0.328 4.885 4.556 0.001 0.000 0.269 77 H C -0.422 174.792 175.328 -0.191 0.000 0.962 77 H CA 0.103 56.041 56.048 -0.184 0.000 1.230 77 H CB 0.854 30.456 29.762 -0.266 0.000 1.445 77 H HN 0.574 nan 8.280 nan 0.000 0.528 78 D N -0.343 119.961 120.400 -0.160 0.000 2.745 78 D HA 0.048 4.689 4.640 0.001 0.000 0.221 78 D C -1.143 175.060 176.300 -0.162 0.000 1.237 78 D CA -0.176 53.749 54.000 -0.124 0.000 0.781 78 D CB 2.459 43.202 40.800 -0.095 0.000 1.575 78 D HN -0.100 nan 8.370 nan 0.000 0.482 79 S N 3.017 118.669 115.700 -0.081 0.000 2.622 79 S HA 0.581 5.051 4.470 0.001 0.000 0.283 79 S C -0.630 173.917 174.600 -0.089 0.000 1.197 79 S CA -0.580 57.612 58.200 -0.014 0.000 1.146 79 S CB -0.082 63.175 63.200 0.095 0.000 1.007 79 S HN 0.319 nan 8.310 nan 0.000 0.478 80 I N 3.733 124.187 120.570 -0.193 0.000 2.354 80 I HA 0.355 4.525 4.170 0.001 0.000 0.292 80 I C 0.305 176.163 176.117 -0.431 0.000 0.989 80 I CA -0.605 60.586 61.300 -0.181 0.000 1.188 80 I CB 1.923 39.903 38.000 -0.034 0.000 1.342 80 I HN 0.547 nan 8.210 nan 0.000 0.457 81 S N 6.838 122.362 115.700 -0.293 0.000 2.438 81 S HA 0.420 4.891 4.470 0.001 0.000 0.293 81 S C -0.392 174.232 174.600 0.041 0.000 1.141 81 S CA -0.540 57.568 58.200 -0.154 0.000 1.080 81 S CB 0.740 63.959 63.200 0.032 0.000 0.978 81 S HN 0.528 nan 8.310 nan 0.000 0.479 82 E N 2.726 123.007 120.200 0.135 0.000 2.370 82 E HA 0.292 4.643 4.350 0.001 0.000 0.259 82 E C -0.913 175.779 176.600 0.154 0.000 0.947 82 E CA -0.891 55.612 56.400 0.173 0.000 0.809 82 E CB 0.730 30.603 29.700 0.288 0.000 1.300 82 E HN 0.796 nan 8.360 nan 0.000 0.419 83 E N -0.007 120.278 120.200 0.141 0.000 2.081 83 E HA 0.276 4.626 4.350 0.001 0.000 0.270 83 E C 0.473 177.139 176.600 0.109 0.000 1.180 83 E CA 0.644 57.103 56.400 0.099 0.000 0.926 83 E CB -0.427 29.321 29.700 0.080 0.000 1.035 83 E HN 0.746 nan 8.360 nan 0.000 0.418 84 G N 3.857 112.660 108.800 0.006 0.000 2.175 84 G HA2 -0.283 3.678 3.960 0.001 0.000 0.244 84 G HA3 -0.283 3.678 3.960 0.001 0.000 0.244 84 G C -0.169 174.427 174.900 -0.506 0.000 0.982 84 G CA -0.107 44.875 45.100 -0.196 0.000 0.641 84 G HN 0.498 nan 8.290 nan 0.000 0.527 85 F N -0.161 119.785 119.950 -0.007 0.000 2.588 85 F HA 0.612 5.140 4.527 0.001 0.000 0.318 85 F C -0.100 175.579 175.800 -0.201 0.000 1.155 85 F CA -0.984 56.924 58.000 -0.154 0.000 0.967 85 F CB 1.908 40.784 39.000 -0.207 0.000 1.236 85 F HN 0.155 nan 8.300 nan 0.000 0.455 86 H N 2.078 121.038 119.070 -0.182 0.000 2.492 86 H HA 0.582 5.139 4.556 0.001 0.000 0.345 86 H C -1.623 173.481 175.328 -0.374 0.000 1.136 86 H CA -0.641 55.317 56.048 -0.151 0.000 1.202 86 H CB 1.206 30.950 29.762 -0.030 0.000 1.524 86 H HN 0.509 nan 8.280 nan 0.000 0.506 87 Y N 4.218 124.511 120.300 -0.013 0.000 2.331 87 Y HA 0.313 4.864 4.550 0.001 0.000 0.334 87 Y C -0.692 175.197 175.900 -0.019 0.000 0.960 87 Y CA -0.839 57.260 58.100 -0.003 0.000 1.130 87 Y CB 1.314 39.711 38.460 -0.105 0.000 1.164 87 Y HN 0.357 nan 8.280 nan 0.000 0.458 88 L N 5.046 126.343 121.223 0.123 0.000 2.295 88 L HA 0.482 4.822 4.340 0.001 0.000 0.281 88 L C -0.876 175.867 176.870 -0.212 0.000 1.018 88 L CA -0.946 53.837 54.840 -0.094 0.000 0.841 88 L CB 0.999 43.038 42.059 -0.033 0.000 1.218 88 L HN 0.386 nan 8.230 nan 0.000 0.424 89 V N 4.010 123.717 119.914 -0.346 0.000 2.368 89 V HA 0.329 4.449 4.120 0.001 0.000 0.266 89 V C -0.059 175.873 176.094 -0.270 0.000 1.045 89 V CA -0.086 62.031 62.300 -0.305 0.000 0.899 89 V CB 0.506 31.975 31.823 -0.590 0.000 1.006 89 V HN 0.375 nan 8.190 nan 0.000 0.470 90 F N 1.304 121.330 119.950 0.127 0.000 2.541 90 F HA 0.457 4.985 4.527 0.001 0.000 0.331 90 F C 0.818 176.884 175.800 0.443 0.000 1.057 90 F CA -0.980 57.154 58.000 0.224 0.000 0.975 90 F CB 1.038 40.133 39.000 0.158 0.000 1.246 90 F HN 0.378 nan 8.300 nan 0.000 0.484 91 D N 1.686 122.514 120.400 0.715 0.000 2.525 91 D HA 0.020 4.661 4.640 0.001 0.000 0.235 91 D C -0.381 176.128 176.300 0.349 0.000 1.137 91 D CA 0.266 54.592 54.000 0.544 0.000 0.868 91 D CB 0.722 41.774 40.800 0.420 0.000 1.180 91 D HN 0.196 nan 8.370 nan 0.000 0.465 92 L N 3.494 124.842 121.223 0.209 0.000 2.349 92 L HA 0.271 4.611 4.340 0.001 0.000 0.275 92 L C -0.516 176.408 176.870 0.090 0.000 1.115 92 L CA -0.381 54.535 54.840 0.126 0.000 0.820 92 L CB 1.198 43.290 42.059 0.056 0.000 1.135 92 L HN 0.190 nan 8.230 nan 0.000 0.445 93 V N 1.635 121.596 119.914 0.077 0.000 2.540 93 V HA 0.632 4.752 4.120 0.001 0.000 0.302 93 V C 0.319 176.437 176.094 0.040 0.000 1.035 93 V CA 0.319 62.652 62.300 0.056 0.000 0.873 93 V CB 1.152 33.008 31.823 0.055 0.000 0.992 93 V HN 0.890 nan 8.190 nan 0.000 0.428 94 T N -0.034 114.538 114.554 0.030 0.000 3.084 94 T HA 0.298 4.649 4.350 0.001 0.000 0.270 94 T C 1.289 176.001 174.700 0.021 0.000 1.008 94 T CA 0.674 62.788 62.100 0.022 0.000 0.900 94 T CB 0.427 69.302 68.868 0.013 0.000 1.084 94 T HN 1.101 nan 8.240 nan 0.000 0.538 95 G N 0.671 109.486 108.800 0.025 0.000 2.939 95 G HA2 0.503 4.463 3.960 0.001 0.000 0.210 95 G HA3 0.503 4.463 3.960 0.001 0.000 0.210 95 G C 1.017 175.934 174.900 0.028 0.000 1.160 95 G CA 0.075 45.190 45.100 0.025 0.000 0.770 95 G HN 0.998 nan 8.290 nan 0.000 0.543 96 G N 0.215 109.031 108.800 0.027 0.000 2.697 96 G HA2 -0.242 3.718 3.960 0.001 0.000 0.240 96 G HA3 -0.242 3.718 3.960 0.001 0.000 0.240 96 G C -0.259 174.663 174.900 0.036 0.000 1.346 96 G CA -0.298 44.818 45.100 0.027 0.000 0.887 96 G HN 0.463 nan 8.290 nan 0.000 0.569 97 E N -0.042 120.183 120.200 0.042 0.000 2.384 97 E HA 0.244 4.595 4.350 0.001 0.000 0.266 97 E C 1.582 178.248 176.600 0.110 0.000 1.012 97 E CA -0.162 56.278 56.400 0.066 0.000 0.901 97 E CB 1.117 30.855 29.700 0.063 0.000 0.967 97 E HN 0.592 nan 8.360 nan 0.000 0.435 98 L N 4.373 125.686 121.223 0.150 0.000 2.021 98 L HA -0.247 4.094 4.340 0.001 0.000 0.215 98 L C 1.517 178.506 176.870 0.199 0.000 1.074 98 L CA 1.917 56.864 54.840 0.178 0.000 0.760 98 L CB -0.395 41.801 42.059 0.229 0.000 0.889 98 L HN 0.595 nan 8.230 nan 0.000 0.433 99 F N 0.221 120.176 119.950 0.008 0.000 2.186 99 F HA -0.115 4.413 4.527 0.001 0.000 0.299 99 F C 2.529 178.324 175.800 -0.009 0.000 1.090 99 F CA 1.328 59.337 58.000 0.015 0.000 1.307 99 F CB -0.555 38.503 39.000 0.096 0.000 1.019 99 F HN 0.203 nan 8.300 nan 0.000 0.489 100 E N -0.234 120.069 120.200 0.171 0.000 2.107 100 E HA -0.216 4.135 4.350 0.001 0.000 0.191 100 E C 1.744 178.356 176.600 0.020 0.000 0.982 100 E CA 1.354 57.801 56.400 0.077 0.000 0.809 100 E CB -0.557 29.180 29.700 0.063 0.000 0.756 100 E HN 0.431 nan 8.360 nan 0.000 0.459 101 D N 0.756 121.167 120.400 0.017 0.000 2.144 101 D HA -0.098 4.543 4.640 0.001 0.000 0.199 101 D C 1.998 178.254 176.300 -0.073 0.000 0.984 101 D CA 0.754 54.745 54.000 -0.014 0.000 0.834 101 D CB -0.056 40.746 40.800 0.003 0.000 0.955 101 D HN 0.069 nan 8.370 nan 0.000 0.465 102 I N 0.229 120.706 120.570 -0.156 0.000 2.208 102 I HA -0.236 3.934 4.170 0.001 0.000 0.245 102 I C 2.417 178.363 176.117 -0.284 0.000 1.097 102 I CA 1.032 62.123 61.300 -0.348 0.000 1.363 102 I CB -0.322 37.269 38.000 -0.682 0.000 1.051 102 I HN 0.115 nan 8.210 nan 0.000 0.413 103 V N -1.113 118.695 119.914 -0.176 0.000 2.759 103 V HA -0.051 4.070 4.120 0.001 0.000 0.256 103 V C 2.189 178.258 176.094 -0.043 0.000 1.080 103 V CA 1.552 63.793 62.300 -0.098 0.000 1.101 103 V CB -0.964 30.834 31.823 -0.042 0.000 0.698 103 V HN 0.327 nan 8.190 nan 0.000 0.477 104 A N 0.009 122.807 122.820 -0.036 0.000 2.238 104 A HA 0.289 4.610 4.320 0.001 0.000 0.210 104 A C 1.379 178.962 177.584 -0.001 0.000 1.179 104 A CA -0.256 51.775 52.037 -0.011 0.000 0.827 104 A CB -0.272 18.725 19.000 -0.006 0.000 0.856 104 A HN 0.623 nan 8.150 nan 0.000 0.488 105 R N 0.482 120.978 120.500 -0.006 0.000 2.490 105 R HA 0.228 4.569 4.340 0.001 0.000 0.280 105 R C 0.307 176.646 176.300 0.066 0.000 1.077 105 R CA -0.084 56.033 56.100 0.029 0.000 1.065 105 R CB 0.585 30.907 30.300 0.037 0.000 1.003 105 R HN 0.453 nan 8.270 nan 0.000 0.470 106 E N 1.035 121.263 120.200 0.046 0.000 2.107 106 E HA -0.147 4.204 4.350 0.001 0.000 0.191 106 E C -0.200 176.363 176.600 -0.061 0.000 0.982 106 E CA 1.055 57.454 56.400 -0.002 0.000 0.809 106 E CB 0.136 29.820 29.700 -0.026 0.000 0.756 106 E HN 0.349 nan 8.360 nan 0.000 0.459 107 Y N 0.069 120.305 120.300 -0.107 0.000 2.338 107 Y HA 0.363 4.913 4.550 0.001 0.000 0.333 107 Y C -1.870 174.156 175.900 0.209 0.000 0.968 107 Y CA -2.176 55.869 58.100 -0.091 0.000 1.123 107 Y CB 0.880 39.273 38.460 -0.111 0.000 1.165 107 Y HN -0.130 nan 8.280 nan 0.000 0.452 108 Y N 5.538 126.049 120.300 0.350 0.000 2.332 108 Y HA 0.587 5.137 4.550 0.001 0.000 0.325 108 Y C -1.051 174.844 175.900 -0.008 0.000 1.054 108 Y CA -0.605 57.494 58.100 -0.001 0.000 1.119 108 Y CB 1.256 39.729 38.460 0.021 0.000 1.168 108 Y HN 0.626 nan 8.280 nan 0.000 0.439 109 S N 2.682 117.993 115.700 -0.650 0.000 2.751 109 S HA 0.453 4.924 4.470 0.001 0.000 0.310 109 S C 0.557 174.786 174.600 -0.618 0.000 1.128 109 S CA -0.667 57.235 58.200 -0.498 0.000 0.931 109 S CB 1.775 64.812 63.200 -0.271 0.000 1.177 109 S HN 0.740 nan 8.310 nan 0.000 0.530 110 E N 0.357 120.370 120.200 -0.312 0.000 2.118 110 E HA -0.127 4.224 4.350 0.001 0.000 0.195 110 E C 2.212 178.651 176.600 -0.268 0.000 0.992 110 E CA 1.216 57.550 56.400 -0.109 0.000 0.804 110 E CB -0.452 29.348 29.700 0.166 0.000 0.741 110 E HN 0.721 nan 8.360 nan 0.000 0.458 111 A N 1.718 124.343 122.820 -0.324 0.000 1.933 111 A HA -0.231 4.090 4.320 0.001 0.000 0.218 111 A C 1.717 179.101 177.584 -0.333 0.000 1.175 111 A CA 1.662 53.474 52.037 -0.374 0.000 0.628 111 A CB -0.288 18.545 19.000 -0.279 0.000 0.814 111 A HN 0.148 nan 8.150 nan 0.000 0.444 112 D N 0.211 120.401 120.400 -0.350 0.000 2.097 112 D HA -0.068 4.572 4.640 0.001 0.000 0.197 112 D C 2.261 178.507 176.300 -0.091 0.000 0.984 112 D CA 1.493 55.356 54.000 -0.227 0.000 0.826 112 D CB -0.416 40.233 40.800 -0.251 0.000 0.973 112 D HN 0.440 nan 8.370 nan 0.000 0.460 113 A N 0.853 123.568 122.820 -0.174 0.000 1.933 113 A HA -0.170 4.151 4.320 0.001 0.000 0.218 113 A C 2.358 179.964 177.584 0.037 0.000 1.175 113 A CA 1.943 54.000 52.037 0.034 0.000 0.628 113 A CB -0.585 18.466 19.000 0.085 0.000 0.814 113 A HN 0.208 nan 8.150 nan 0.000 0.444 114 S N -1.303 114.204 115.700 -0.321 0.000 2.368 114 S HA -0.241 4.230 4.470 0.001 0.000 0.225 114 S C 1.981 176.455 174.600 -0.210 0.000 1.030 114 S CA 1.791 59.627 58.200 -0.606 0.000 0.999 114 S CB -0.515 61.938 63.200 -1.245 0.000 0.844 114 S HN 0.809 nan 8.310 nan 0.000 0.459 115 H N 0.095 119.027 119.070 -0.230 0.000 2.352 115 H HA -0.074 4.483 4.556 0.001 0.000 0.299 115 H C 2.241 177.538 175.328 -0.051 0.000 1.097 115 H CA 2.278 58.249 56.048 -0.129 0.000 1.311 115 H CB -0.725 28.965 29.762 -0.121 0.000 1.377 115 H HN 0.488 nan 8.280 nan 0.000 0.504 116 C N 0.142 119.452 119.300 0.018 0.000 2.462 116 C HA -0.078 4.383 4.460 0.001 0.000 0.278 116 C C 2.841 177.839 174.990 0.012 0.000 1.253 116 C CA 0.632 59.662 59.018 0.020 0.000 1.713 116 C CB -0.830 26.970 27.740 0.099 0.000 2.049 116 C HN 0.604 nan 8.230 nan 0.000 0.477 117 I N 1.049 121.654 120.570 0.059 0.000 2.361 117 I HA -0.202 3.969 4.170 0.001 0.000 0.251 117 I C 2.618 178.756 176.117 0.034 0.000 1.133 117 I CA 1.464 62.816 61.300 0.086 0.000 1.413 117 I CB -1.409 36.709 38.000 0.198 0.000 1.073 117 I HN 0.571 nan 8.210 nan 0.000 0.424 118 Q N 0.734 120.523 119.800 -0.018 0.000 2.050 118 Q HA -0.254 4.086 4.340 0.001 0.000 0.202 118 Q C 2.210 178.179 176.000 -0.051 0.000 0.980 118 Q CA 1.788 57.567 55.803 -0.040 0.000 0.840 118 Q CB 0.042 28.727 28.738 -0.090 0.000 0.898 118 Q HN 0.535 nan 8.270 nan 0.000 0.424 119 Q N 0.064 119.804 119.800 -0.100 0.000 2.096 119 Q HA -0.172 4.169 4.340 0.001 0.000 0.204 119 Q C 2.143 178.131 176.000 -0.020 0.000 0.982 119 Q CA 1.660 57.426 55.803 -0.063 0.000 0.850 119 Q CB -0.130 28.547 28.738 -0.100 0.000 0.901 119 Q HN 0.469 nan 8.270 nan 0.000 0.422 120 I N 0.462 121.021 120.570 -0.020 0.000 2.179 120 I HA -0.308 3.863 4.170 0.001 0.000 0.242 120 I C 2.152 178.240 176.117 -0.048 0.000 1.088 120 I CA 1.131 62.415 61.300 -0.027 0.000 1.357 120 I CB -0.266 37.731 38.000 -0.005 0.000 1.051 120 I HN 0.206 nan 8.210 nan 0.000 0.409 121 L N 0.194 121.400 121.223 -0.028 0.000 2.079 121 L HA -0.211 4.129 4.340 0.001 0.000 0.210 121 L C 2.677 179.512 176.870 -0.058 0.000 1.081 121 L CA 1.207 56.025 54.840 -0.036 0.000 0.752 121 L CB -0.637 41.425 42.059 0.007 0.000 0.896 121 L HN 0.275 nan 8.230 nan 0.000 0.433 122 E N 0.021 120.200 120.200 -0.036 0.000 2.077 122 E HA -0.193 4.158 4.350 0.001 0.000 0.193 122 E C 2.383 178.831 176.600 -0.253 0.000 0.989 122 E CA 1.705 58.079 56.400 -0.043 0.000 0.800 122 E CB -0.236 29.525 29.700 0.103 0.000 0.746 122 E HN 0.591 nan 8.360 nan 0.000 0.452 123 S N 0.625 116.194 115.700 -0.219 0.000 2.368 123 S HA -0.095 4.376 4.470 0.001 0.000 0.224 123 S C 2.320 176.820 174.600 -0.166 0.000 1.029 123 S CA 1.190 59.235 58.200 -0.258 0.000 0.988 123 S CB -0.655 62.504 63.200 -0.068 0.000 0.838 123 S HN 0.048 nan 8.310 nan 0.000 0.462 124 V N 3.113 122.918 119.914 -0.182 0.000 2.343 124 V HA -0.163 3.958 4.120 0.001 0.000 0.247 124 V C 2.763 178.588 176.094 -0.448 0.000 1.051 124 V CA 2.176 64.284 62.300 -0.319 0.000 1.036 124 V CB -1.381 30.252 31.823 -0.316 0.000 0.654 124 V HN 0.596 nan 8.190 nan 0.000 0.451 125 N N -0.107 118.443 118.700 -0.250 0.000 2.120 125 N HA -0.230 4.511 4.740 0.001 0.000 0.188 125 N C 1.849 177.330 175.510 -0.049 0.000 1.024 125 N CA 1.906 54.884 53.050 -0.120 0.000 0.852 125 N CB -0.289 38.178 38.487 -0.034 0.000 1.003 125 N HN 0.648 nan 8.380 nan 0.000 0.424 126 H N -0.818 118.139 119.070 -0.187 0.000 2.353 126 H HA 0.006 4.563 4.556 0.001 0.000 0.300 126 H C 1.963 177.264 175.328 -0.045 0.000 1.090 126 H CA 1.995 57.960 56.048 -0.139 0.000 1.327 126 H CB -0.552 29.017 29.762 -0.321 0.000 1.383 126 H HN 0.297 nan 8.280 nan 0.000 0.508 127 C N -0.018 119.297 119.300 0.026 0.000 2.393 127 C HA -0.195 4.265 4.460 0.001 0.000 0.276 127 C C 2.545 177.609 174.990 0.124 0.000 1.215 127 C CA 1.560 60.632 59.018 0.089 0.000 1.743 127 C CB -1.205 26.648 27.740 0.188 0.000 2.044 127 C HN 0.726 nan 8.230 nan 0.000 0.464 128 H N -0.125 118.945 119.070 -0.001 0.000 2.353 128 H HA -0.087 4.469 4.556 0.001 0.000 0.300 128 H C 2.219 177.524 175.328 -0.038 0.000 1.090 128 H CA 1.078 57.121 56.048 -0.009 0.000 1.327 128 H CB -0.208 29.560 29.762 0.010 0.000 1.383 128 H HN 0.406 nan 8.280 nan 0.000 0.508 129 L N 0.750 122.008 121.223 0.057 0.000 2.127 129 L HA -0.191 4.149 4.340 0.001 0.000 0.211 129 L C 1.401 178.224 176.870 -0.077 0.000 1.089 129 L CA 0.910 55.732 54.840 -0.030 0.000 0.757 129 L CB -0.178 41.830 42.059 -0.086 0.000 0.899 129 L HN 0.375 nan 8.230 nan 0.000 0.434 130 N N 0.127 118.757 118.700 -0.118 0.000 2.313 130 N HA 0.060 4.801 4.740 0.001 0.000 0.207 130 N C 0.987 176.473 175.510 -0.040 0.000 1.141 130 N CA 0.834 53.820 53.050 -0.106 0.000 0.830 130 N CB 0.677 39.061 38.487 -0.171 0.000 1.008 130 N HN 0.371 nan 8.380 nan 0.000 0.481 131 G N 1.353 110.145 108.800 -0.013 0.000 2.249 131 G HA2 -0.274 3.686 3.960 0.001 0.000 0.273 131 G HA3 -0.274 3.686 3.960 0.001 0.000 0.273 131 G C -0.108 174.789 174.900 -0.006 0.000 1.036 131 G CA 0.059 45.153 45.100 -0.011 0.000 0.824 131 G HN 0.348 nan 8.290 nan 0.000 0.504 132 I N -0.072 120.524 120.570 0.044 0.000 2.436 132 I HA 0.455 4.626 4.170 0.001 0.000 0.289 132 I C 0.100 176.318 176.117 0.167 0.000 1.010 132 I CA -1.141 60.206 61.300 0.079 0.000 1.098 132 I CB 2.237 40.299 38.000 0.103 0.000 1.266 132 I HN -0.093 nan 8.210 nan 0.000 0.434 133 V N 5.503 125.454 119.914 0.062 0.000 2.370 133 V HA 0.166 4.287 4.120 0.001 0.000 0.283 133 V C 0.996 177.157 176.094 0.113 0.000 1.023 133 V CA -0.486 61.871 62.300 0.095 0.000 0.857 133 V CB 1.175 32.952 31.823 -0.077 0.000 0.985 133 V HN 0.775 nan 8.190 nan 0.000 0.443 134 H N 5.542 124.661 119.070 0.081 0.000 2.326 134 H HA -0.032 4.525 4.556 0.001 0.000 0.301 134 H C 1.452 176.733 175.328 -0.079 0.000 1.081 134 H CA 2.040 58.060 56.048 -0.046 0.000 1.334 134 H CB 0.356 30.015 29.762 -0.172 0.000 1.385 134 H HN 0.729 nan 8.280 nan 0.000 0.504 135 R N -0.602 119.977 120.500 0.132 0.000 3.922 135 R HA -0.180 4.161 4.340 0.001 0.000 0.447 135 R C -0.532 175.805 176.300 0.062 0.000 1.035 135 R CA 1.144 57.275 56.100 0.053 0.000 1.289 135 R CB -1.595 28.699 30.300 -0.010 0.000 1.906 135 R HN 0.315 nan 8.270 nan 0.000 0.540 136 D N 0.275 120.823 120.400 0.247 0.000 3.078 136 D HA 0.237 4.878 4.640 0.001 0.000 0.363 136 D C -0.544 175.732 176.300 -0.040 0.000 1.391 136 D CA -0.213 53.833 54.000 0.077 0.000 0.754 136 D CB 0.335 41.139 40.800 0.006 0.000 1.238 136 D HN 0.082 nan 8.370 nan 0.000 0.500 137 L N 1.993 123.116 121.223 -0.167 0.000 2.534 137 L HA 0.201 4.542 4.340 0.001 0.000 0.271 137 L C 0.609 177.210 176.870 -0.450 0.000 1.178 137 L CA 0.717 55.328 54.840 -0.381 0.000 0.907 137 L CB 0.138 42.036 42.059 -0.268 0.000 1.164 137 L HN 0.151 nan 8.230 nan 0.000 0.482 138 K N 2.361 122.463 120.400 -0.498 0.000 2.685 138 K HA 0.339 4.660 4.320 0.001 0.000 0.290 138 K C -2.858 173.457 176.600 -0.476 0.000 1.018 138 K CA -1.439 54.429 56.287 -0.698 0.000 0.860 138 K CB 1.140 33.088 32.500 -0.919 0.000 1.498 138 K HN -0.109 nan 8.250 nan 0.000 0.390 139 P HA -0.191 nan 4.420 nan 0.000 0.216 139 P C 0.471 177.576 177.300 -0.326 0.000 1.150 139 P CA 1.504 64.204 63.100 -0.666 0.000 0.843 139 P CB 0.141 31.248 31.700 -0.987 0.000 0.787 140 E N -1.031 119.013 120.200 -0.259 0.000 2.209 140 E HA -0.135 4.216 4.350 0.001 0.000 0.196 140 E C 1.021 177.538 176.600 -0.139 0.000 0.993 140 E CA 0.940 57.243 56.400 -0.161 0.000 0.819 140 E CB -0.646 28.975 29.700 -0.133 0.000 0.745 140 E HN 0.280 nan 8.360 nan 0.000 0.477 141 N N -0.357 118.235 118.700 -0.180 0.000 2.214 141 N HA 0.130 4.870 4.740 0.001 0.000 0.214 141 N C -0.698 174.721 175.510 -0.152 0.000 1.132 141 N CA 0.128 53.078 53.050 -0.167 0.000 0.856 141 N CB 0.734 39.091 38.487 -0.216 0.000 1.020 141 N HN 0.095 nan 8.380 nan 0.000 0.509 142 L N 1.625 122.780 121.223 -0.114 0.000 2.366 142 L HA 0.485 4.826 4.340 0.001 0.000 0.266 142 L C -0.787 176.086 176.870 0.005 0.000 1.010 142 L CA -0.316 54.494 54.840 -0.050 0.000 0.879 142 L CB 1.031 43.078 42.059 -0.021 0.000 1.228 142 L HN -0.226 nan 8.230 nan 0.000 0.439 143 L N 3.389 124.618 121.223 0.008 0.000 2.342 143 L HA 0.591 4.932 4.340 0.001 0.000 0.271 143 L C -0.421 176.472 176.870 0.039 0.000 1.008 143 L CA -0.815 54.039 54.840 0.023 0.000 0.818 143 L CB 2.364 44.429 42.059 0.009 0.000 1.296 143 L HN 0.382 nan 8.230 nan 0.000 0.427 144 L N 1.591 122.841 121.223 0.044 0.000 2.305 144 L HA 0.332 4.672 4.340 0.001 0.000 0.281 144 L C 1.355 178.249 176.870 0.041 0.000 1.085 144 L CA -0.070 54.797 54.840 0.045 0.000 0.813 144 L CB 1.590 43.676 42.059 0.045 0.000 1.157 144 L HN 0.873 nan 8.230 nan 0.000 0.436 145 A N 2.505 125.351 122.820 0.043 0.000 1.948 145 A HA -0.098 4.223 4.320 0.001 0.000 0.220 145 A C 1.097 178.702 177.584 0.035 0.000 1.177 145 A CA 1.871 53.934 52.037 0.044 0.000 0.636 145 A CB -0.292 18.734 19.000 0.044 0.000 0.815 145 A HN 0.785 nan 8.150 nan 0.000 0.449 146 S N -3.310 112.407 115.700 0.029 0.000 2.688 146 S HA 0.507 4.978 4.470 0.001 0.000 0.275 146 S C -0.096 174.516 174.600 0.020 0.000 1.175 146 S CA -0.389 57.823 58.200 0.021 0.000 0.818 146 S CB 0.938 64.146 63.200 0.015 0.000 1.157 146 S HN 0.151 nan 8.310 nan 0.000 0.482 147 K N 0.713 121.121 120.400 0.013 0.000 2.487 147 K HA 0.196 4.517 4.320 0.001 0.000 0.192 147 K C 0.684 177.290 176.600 0.010 0.000 1.027 147 K CA 0.167 56.461 56.287 0.011 0.000 1.054 147 K CB 0.015 32.520 32.500 0.007 0.000 0.824 147 K HN 0.500 nan 8.250 nan 0.000 0.510 148 S N 1.247 116.953 115.700 0.010 0.000 2.560 148 S HA 0.000 4.471 4.470 0.001 0.000 0.284 148 S C 1.061 175.667 174.600 0.010 0.000 1.327 148 S CA -0.108 58.097 58.200 0.008 0.000 1.055 148 S CB 0.755 63.961 63.200 0.009 0.000 0.868 148 S HN 0.164 nan 8.310 nan 0.000 0.506 149 K N 3.017 123.418 120.400 0.003 0.000 2.160 149 K HA -0.107 4.214 4.320 0.001 0.000 0.206 149 K C 1.688 178.288 176.600 -0.001 0.000 1.047 149 K CA 1.344 57.629 56.287 -0.003 0.000 0.930 149 K CB -0.357 32.136 32.500 -0.013 0.000 0.720 149 K HN 0.769 nan 8.250 nan 0.000 0.450 150 G N 0.104 108.907 108.800 0.006 0.000 3.233 150 G HA2 0.211 4.171 3.960 0.001 0.000 0.227 150 G HA3 0.211 4.171 3.960 0.001 0.000 0.227 150 G C 0.047 174.977 174.900 0.051 0.000 1.175 150 G CA -0.030 45.082 45.100 0.021 0.000 0.781 150 G HN 0.260 nan 8.290 nan 0.000 0.542 151 A N 0.432 123.280 122.820 0.047 0.000 2.462 151 A HA 0.655 4.976 4.320 0.001 0.000 0.243 151 A C 0.920 178.544 177.584 0.066 0.000 1.076 151 A CA 0.275 52.341 52.037 0.048 0.000 0.773 151 A CB 0.314 19.337 19.000 0.039 0.000 1.010 151 A HN 0.932 nan 8.150 nan 0.000 0.493 152 A N 2.231 125.082 122.820 0.051 0.000 2.477 152 A HA 0.475 4.796 4.320 0.001 0.000 0.246 152 A C 0.317 177.927 177.584 0.043 0.000 1.078 152 A CA -0.278 51.783 52.037 0.041 0.000 0.770 152 A CB -0.118 18.898 19.000 0.027 0.000 1.011 152 A HN 1.079 nan 8.150 nan 0.000 0.494 153 V N 3.494 123.428 119.914 0.035 0.000 2.572 153 V HA 0.156 4.277 4.120 0.001 0.000 0.291 153 V C 0.479 176.598 176.094 0.042 0.000 1.039 153 V CA 0.350 62.674 62.300 0.039 0.000 1.055 153 V CB 0.511 32.355 31.823 0.035 0.000 0.969 153 V HN 0.851 nan 8.190 nan 0.000 0.482 154 K N 4.010 124.437 120.400 0.045 0.000 2.324 154 K HA 0.528 4.849 4.320 0.001 0.000 0.253 154 K C -1.030 175.594 176.600 0.041 0.000 0.932 154 K CA -1.007 55.317 56.287 0.061 0.000 0.799 154 K CB 2.315 34.860 32.500 0.075 0.000 1.154 154 K HN 0.431 nan 8.250 nan 0.000 0.425 155 L N 2.717 123.975 121.223 0.060 0.000 2.367 155 L HA 0.388 4.728 4.340 0.001 0.000 0.275 155 L C -0.600 176.326 176.870 0.095 0.000 1.129 155 L CA 0.553 55.403 54.840 0.016 0.000 0.839 155 L CB 0.659 42.735 42.059 0.028 0.000 1.133 155 L HN 0.823 nan 8.230 nan 0.000 0.453 156 A N 3.425 126.230 122.820 -0.025 0.000 2.387 156 A HA 0.624 4.945 4.320 0.001 0.000 0.298 156 A C -0.540 176.996 177.584 -0.079 0.000 1.165 156 A CA -0.372 51.656 52.037 -0.014 0.000 0.814 156 A CB 0.699 19.650 19.000 -0.082 0.000 1.357 156 A HN 0.769 nan 8.150 nan 0.000 0.443 157 D N -1.359 119.002 120.400 -0.064 0.000 4.201 157 D HA -0.153 4.487 4.640 0.001 0.000 0.238 157 D C -0.909 175.253 176.300 -0.231 0.000 1.070 157 D CA 0.717 54.669 54.000 -0.080 0.000 1.208 157 D CB -0.906 39.839 40.800 -0.091 0.000 0.825 157 D HN 0.416 nan 8.370 nan 0.000 0.404 158 F N 0.891 120.781 119.950 -0.100 0.000 2.730 158 F HA 0.345 4.873 4.527 0.002 0.000 0.295 158 F C 2.178 177.882 175.800 -0.161 0.000 1.143 158 F CA 0.144 58.027 58.000 -0.195 0.000 1.367 158 F CB 0.654 39.618 39.000 -0.060 0.000 0.970 158 F HN 0.377 nan 8.300 nan 0.000 0.514 159 G N -0.214 108.558 108.800 -0.047 0.000 2.471 159 G HA2 -0.132 3.829 3.960 0.001 0.000 0.219 159 G HA3 -0.132 3.829 3.960 0.001 0.000 0.219 159 G C 1.405 176.261 174.900 -0.073 0.000 1.125 159 G CA 0.551 45.628 45.100 -0.038 0.000 0.775 159 G HN 0.426 nan 8.290 nan 0.000 0.548 160 L N 0.181 121.312 121.223 -0.153 0.000 2.766 160 L HA 0.401 4.742 4.340 0.001 0.000 0.242 160 L C 1.544 178.333 176.870 -0.135 0.000 1.136 160 L CA -0.471 54.291 54.840 -0.130 0.000 0.933 160 L CB 0.313 42.288 42.059 -0.140 0.000 1.241 160 L HN 0.188 nan 8.230 nan 0.000 0.522 161 A N 1.401 124.129 122.820 -0.153 0.000 2.425 161 A HA 0.441 4.762 4.320 0.001 0.000 0.242 161 A C -0.044 177.509 177.584 -0.051 0.000 1.077 161 A CA -0.014 51.976 52.037 -0.078 0.000 0.781 161 A CB 0.008 19.076 19.000 0.114 0.000 1.020 161 A HN 0.323 nan 8.150 nan 0.000 0.494 162 I N -1.838 118.669 120.570 -0.105 0.000 2.846 162 I HA 0.661 4.832 4.170 0.001 0.000 0.307 162 I C -0.494 175.521 176.117 -0.171 0.000 1.053 162 I CA -0.860 60.328 61.300 -0.187 0.000 1.050 162 I CB 2.145 39.848 38.000 -0.494 0.000 1.239 162 I HN 0.593 nan 8.210 nan 0.000 0.439 163 E N 3.192 123.318 120.200 -0.123 0.000 2.109 163 E HA 0.471 4.822 4.350 0.001 0.000 0.278 163 E C -0.696 175.872 176.600 -0.054 0.000 0.954 163 E CA -0.855 55.508 56.400 -0.061 0.000 0.779 163 E CB 2.147 31.845 29.700 -0.002 0.000 1.093 163 E HN 0.577 nan 8.360 nan 0.000 0.401 164 V N 0.346 120.218 119.914 -0.069 0.000 2.834 164 V HA 0.394 4.515 4.120 0.001 0.000 0.313 164 V C -0.138 175.978 176.094 0.037 0.000 1.060 164 V CA -0.888 61.422 62.300 0.017 0.000 0.989 164 V CB 1.795 33.587 31.823 -0.051 0.000 1.041 164 V HN 0.414 nan 8.190 nan 0.000 0.459 165 Q N 2.515 122.353 119.800 0.064 0.000 2.509 165 Q HA 0.580 4.920 4.340 0.001 0.000 0.230 165 Q C 0.905 176.917 176.000 0.020 0.000 1.089 165 Q CA 0.256 56.080 55.803 0.035 0.000 0.901 165 Q CB 0.218 28.979 28.738 0.038 0.000 1.208 165 Q HN 2.170 nan 8.270 nan 0.000 0.529 166 G N 2.107 110.911 108.800 0.007 0.000 2.543 166 G HA2 -0.276 3.684 3.960 0.001 0.000 0.286 166 G HA3 -0.276 3.684 3.960 0.001 0.000 0.286 166 G C 0.111 175.007 174.900 -0.007 0.000 1.153 166 G CA 0.299 45.399 45.100 0.000 0.000 0.968 166 G HN 0.621 nan 8.290 nan 0.000 0.544 167 D N 1.261 121.658 120.400 -0.006 0.000 2.538 167 D HA 0.333 4.973 4.640 0.001 0.000 0.231 167 D C 0.523 176.815 176.300 -0.013 0.000 1.229 167 D CA 0.286 54.277 54.000 -0.014 0.000 0.828 167 D CB 0.636 41.430 40.800 -0.010 0.000 1.035 167 D HN 0.348 nan 8.370 nan 0.000 0.495 168 Q N 1.225 121.022 119.800 -0.004 0.000 2.293 168 Q HA 0.147 4.487 4.340 0.001 0.000 0.263 168 Q C 0.551 176.549 176.000 -0.003 0.000 1.002 168 Q CA -0.442 55.354 55.803 -0.012 0.000 0.910 168 Q CB 1.326 30.062 28.738 -0.004 0.000 1.185 168 Q HN 0.212 nan 8.270 nan 0.000 0.401 169 Q N 0.580 120.345 119.800 -0.059 0.000 2.312 169 Q HA 0.796 5.136 4.340 0.001 0.000 0.236 169 Q C -0.413 175.433 176.000 -0.256 0.000 0.965 169 Q CA -0.340 55.401 55.803 -0.105 0.000 0.894 169 Q CB 1.524 30.151 28.738 -0.185 0.000 1.225 169 Q HN 0.813 nan 8.270 nan 0.000 0.478 170 A N 0.361 122.914 122.820 -0.445 0.000 2.599 170 A HA 0.485 4.805 4.320 0.001 0.000 0.290 170 A C -1.645 175.407 177.584 -0.887 0.000 1.101 170 A CA -0.811 50.773 52.037 -0.755 0.000 0.674 170 A CB 0.917 19.303 19.000 -1.024 0.000 1.277 170 A HN 0.674 nan 8.150 nan 0.000 0.419 171 W N 2.305 123.266 121.300 -0.566 0.000 2.081 171 W HA 0.264 4.924 4.660 0.001 0.000 0.433 171 W C -0.474 175.796 176.519 -0.415 0.000 0.876 171 W CA -0.031 57.100 57.345 -0.357 0.000 1.631 171 W CB -0.255 29.104 29.460 -0.169 0.000 1.757 171 W HN 0.658 nan 8.180 nan 0.000 0.298 172 F N 1.173 120.945 119.950 -0.295 0.000 2.748 172 F HA 0.175 4.702 4.527 0.001 0.000 0.299 172 F C 1.708 177.581 175.800 0.122 0.000 1.154 172 F CA 1.113 59.035 58.000 -0.129 0.000 1.446 172 F CB -0.194 38.645 39.000 -0.270 0.000 1.112 172 F HN 0.277 nan 8.300 nan 0.000 0.584 173 G N -0.123 108.923 108.800 0.410 0.000 2.440 173 G HA2 -0.085 3.875 3.960 0.001 0.000 0.684 173 G HA3 -0.085 3.875 3.960 0.001 0.000 0.684 173 G C -1.526 173.621 174.900 0.412 0.000 1.309 173 G CA -1.283 44.033 45.100 0.360 0.000 0.931 173 G HN -0.069 nan 8.290 nan 0.000 0.612 174 F N 1.792 121.832 119.950 0.150 0.000 2.368 174 F HA 0.712 5.239 4.527 0.001 0.000 0.362 174 F C 0.471 176.302 175.800 0.051 0.000 1.137 174 F CA 0.352 58.390 58.000 0.064 0.000 1.161 174 F CB 0.454 39.468 39.000 0.023 0.000 1.265 174 F HN 1.246 nan 8.300 nan 0.000 0.530 175 A N 4.000 126.645 122.820 -0.291 0.000 2.547 175 A HA 0.865 5.185 4.320 0.001 0.000 0.297 175 A C -0.272 177.146 177.584 -0.276 0.000 1.056 175 A CA 0.001 51.916 52.037 -0.204 0.000 0.688 175 A CB 1.047 20.033 19.000 -0.023 0.000 1.282 175 A HN 1.577 nan 8.150 nan 0.000 0.400 176 G N -0.272 108.403 108.800 -0.210 0.000 2.278 176 G HA2 0.484 4.445 3.960 0.001 0.000 0.265 176 G HA3 0.484 4.445 3.960 0.001 0.000 0.265 176 G C -0.724 174.127 174.900 -0.082 0.000 1.329 176 G CA 0.020 45.034 45.100 -0.142 0.000 1.017 176 G HN 1.313 nan 8.290 nan 0.000 0.472 177 T N 2.539 117.104 114.554 0.018 0.000 2.792 177 T HA 0.579 4.930 4.350 0.001 0.000 0.280 177 T C -1.597 173.222 174.700 0.198 0.000 0.990 177 T CA -0.808 61.375 62.100 0.138 0.000 0.960 177 T CB 2.390 71.414 68.868 0.260 0.000 0.939 177 T HN 0.232 nan 8.240 nan 0.000 0.439 178 P HA -0.167 nan 4.420 nan 0.000 0.217 178 P C 1.779 179.201 177.300 0.203 0.000 1.162 178 P CA 1.220 64.465 63.100 0.242 0.000 0.901 178 P CB -0.027 31.790 31.700 0.194 0.000 0.793 179 G N -2.229 106.633 108.800 0.103 0.000 2.462 179 G HA2 -0.235 3.726 3.960 0.001 0.000 0.220 179 G HA3 -0.235 3.726 3.960 0.001 0.000 0.220 179 G C 0.656 175.486 174.900 -0.116 0.000 1.121 179 G CA 0.701 45.770 45.100 -0.052 0.000 0.758 179 G HN 0.320 nan 8.290 nan 0.000 0.559 180 Y N -0.312 120.122 120.300 0.224 0.000 2.467 180 Y HA 0.446 4.997 4.550 0.002 0.000 0.250 180 Y C 1.173 177.209 175.900 0.227 0.000 1.155 180 Y CA -0.878 57.367 58.100 0.242 0.000 1.249 180 Y CB 0.130 38.682 38.460 0.154 0.000 1.146 180 Y HN -0.068 nan 8.280 nan 0.000 0.524 181 L N 1.517 122.857 121.223 0.194 0.000 2.456 181 L HA 0.099 4.439 4.340 0.001 0.000 0.272 181 L C 0.783 177.488 176.870 -0.275 0.000 1.189 181 L CA -0.206 54.599 54.840 -0.058 0.000 0.846 181 L CB 0.585 42.536 42.059 -0.180 0.000 1.111 181 L HN 0.187 nan 8.230 nan 0.000 0.475 182 S N 1.997 117.394 115.700 -0.504 0.000 2.646 182 S HA 0.363 4.834 4.470 0.001 0.000 0.276 182 S C -1.987 172.105 174.600 -0.846 0.000 1.222 182 S CA -1.375 56.202 58.200 -1.039 0.000 1.014 182 S CB 1.458 64.251 63.200 -0.677 0.000 0.991 182 S HN 0.371 nan 8.310 nan 0.000 0.533 183 P HA -0.193 nan 4.420 nan 0.000 0.216 183 P C 1.682 178.750 177.300 -0.387 0.000 1.153 183 P CA 1.451 64.177 63.100 -0.622 0.000 0.858 183 P CB -0.051 31.285 31.700 -0.607 0.000 0.789 184 E N -0.194 119.795 120.200 -0.352 0.000 2.106 184 E HA -0.100 4.251 4.350 0.001 0.000 0.192 184 E C 1.914 178.411 176.600 -0.172 0.000 0.984 184 E CA 1.254 57.530 56.400 -0.206 0.000 0.806 184 E CB -1.445 28.169 29.700 -0.144 0.000 0.750 184 E HN 0.079 nan 8.360 nan 0.000 0.458 185 V N 2.077 121.807 119.914 -0.307 0.000 2.261 185 V HA -0.252 3.869 4.120 0.001 0.000 0.246 185 V C 2.759 178.811 176.094 -0.070 0.000 1.047 185 V CA 1.724 63.856 62.300 -0.281 0.000 1.015 185 V CB -0.602 30.906 31.823 -0.526 0.000 0.642 185 V HN 0.187 nan 8.190 nan 0.000 0.446 186 L N -0.591 120.531 121.223 -0.169 0.000 2.083 186 L HA -0.169 4.172 4.340 0.001 0.000 0.209 186 L C 2.604 179.394 176.870 -0.134 0.000 1.083 186 L CA 1.528 56.272 54.840 -0.159 0.000 0.752 186 L CB -0.568 41.302 42.059 -0.315 0.000 0.899 186 L HN 0.211 nan 8.230 nan 0.000 0.433 187 R N 0.411 120.841 120.500 -0.117 0.000 2.339 187 R HA -0.067 4.273 4.340 0.001 0.000 0.199 187 R C 0.328 176.633 176.300 0.008 0.000 1.018 187 R CA 0.177 56.236 56.100 -0.068 0.000 1.036 187 R CB -0.025 30.231 30.300 -0.073 0.000 0.899 187 R HN 0.214 nan 8.270 nan 0.000 0.473 188 K N 0.995 121.431 120.400 0.060 0.000 3.069 188 K HA -0.156 4.165 4.320 0.001 0.000 0.267 188 K C -0.941 175.850 176.600 0.319 0.000 1.082 188 K CA 0.817 57.221 56.287 0.195 0.000 0.782 188 K CB -0.866 31.710 32.500 0.127 0.000 1.230 188 K HN 0.225 nan 8.250 nan 0.000 0.488 189 D N 0.526 121.012 120.400 0.143 0.000 2.277 189 D HA 0.250 4.891 4.640 0.001 0.000 0.250 189 D C -2.213 173.853 176.300 -0.391 0.000 1.032 189 D CA -1.765 52.221 54.000 -0.024 0.000 0.947 189 D CB 0.849 41.610 40.800 -0.065 0.000 1.159 189 D HN -0.066 nan 8.370 nan 0.000 0.460 190 P HA 0.051 nan 4.420 nan 0.000 0.269 190 P C -0.975 176.117 177.300 -0.347 0.000 1.209 190 P CA 0.222 62.658 63.100 -1.107 0.000 0.776 190 P CB 0.166 31.082 31.700 -1.306 0.000 0.876 191 Y N -0.353 119.798 120.300 -0.250 0.000 2.689 191 Y HA 0.831 5.382 4.550 0.002 0.000 0.333 191 Y C 0.014 175.953 175.900 0.066 0.000 1.190 191 Y CA -0.854 57.198 58.100 -0.081 0.000 1.063 191 Y CB 0.737 39.164 38.460 -0.056 0.000 1.294 191 Y HN 0.658 nan 8.280 nan 0.000 0.466 192 G N 0.539 109.487 108.800 0.248 0.000 2.795 192 G HA2 0.157 4.117 3.960 0.001 0.000 0.127 192 G HA3 0.157 4.117 3.960 0.001 0.000 0.127 192 G C -0.330 174.573 174.900 0.005 0.000 1.203 192 G CA -0.630 44.521 45.100 0.085 0.000 1.145 192 G HN 0.537 nan 8.290 nan 0.000 0.580 193 K N 0.865 121.167 120.400 -0.163 0.000 2.103 193 K HA -0.059 4.262 4.320 0.001 0.000 0.207 193 K C -0.717 175.795 176.600 -0.147 0.000 1.048 193 K CA 2.023 58.053 56.287 -0.429 0.000 0.930 193 K CB -0.546 31.567 32.500 -0.646 0.000 0.716 193 K HN 0.126 nan 8.250 nan 0.000 0.444 194 P HA -0.181 nan 4.420 nan 0.000 0.218 194 P C 1.455 178.829 177.300 0.124 0.000 1.146 194 P CA 1.123 64.270 63.100 0.077 0.000 0.813 194 P CB -0.157 31.581 31.700 0.063 0.000 0.778 195 V N -2.389 117.575 119.914 0.083 0.000 2.490 195 V HA -0.216 3.905 4.120 0.001 0.000 0.250 195 V C 1.686 177.870 176.094 0.150 0.000 1.061 195 V CA 2.197 64.534 62.300 0.062 0.000 1.064 195 V CB -1.351 30.424 31.823 -0.080 0.000 0.670 195 V HN -0.007 nan 8.190 nan 0.000 0.461 196 D N -0.006 120.503 120.400 0.182 0.000 2.183 196 D HA -0.027 4.613 4.640 0.001 0.000 0.203 196 D C 2.156 178.566 176.300 0.183 0.000 0.969 196 D CA 1.331 55.450 54.000 0.199 0.000 0.842 196 D CB -0.105 40.881 40.800 0.310 0.000 0.957 196 D HN 0.391 nan 8.370 nan 0.000 0.484 197 M N -0.755 118.974 119.600 0.216 0.000 2.288 197 M HA -0.079 4.402 4.480 0.001 0.000 0.266 197 M C 2.084 178.487 176.300 0.171 0.000 1.072 197 M CA 0.532 55.934 55.300 0.169 0.000 1.132 197 M CB -0.995 31.708 32.600 0.170 0.000 1.386 197 M HN 0.273 nan 8.290 nan 0.000 0.432 198 W N 1.590 122.918 121.300 0.047 0.000 2.355 198 W HA -0.178 4.482 4.660 -0.000 0.000 0.309 198 W C 2.161 178.724 176.519 0.073 0.000 1.206 198 W CA 2.276 59.646 57.345 0.041 0.000 1.284 198 W CB -0.309 29.157 29.460 0.010 0.000 1.145 198 W HN 0.249 nan 8.180 nan 0.000 0.502 199 A N 0.157 123.159 122.820 0.304 0.000 1.902 199 A HA -0.245 4.076 4.320 0.001 0.000 0.217 199 A C 2.106 179.763 177.584 0.121 0.000 1.181 199 A CA 1.966 54.148 52.037 0.243 0.000 0.623 199 A CB -1.480 17.627 19.000 0.179 0.000 0.818 199 A HN 0.370 nan 8.150 nan 0.000 0.443 200 C N -0.970 118.369 119.300 0.065 0.000 2.422 200 C HA 0.021 4.482 4.460 0.001 0.000 0.279 200 C C 2.950 177.941 174.990 0.001 0.000 1.305 200 C CA 0.425 59.464 59.018 0.035 0.000 1.757 200 C CB -1.644 26.111 27.740 0.025 0.000 1.962 200 C HN 0.715 nan 8.230 nan 0.000 0.499 201 G N 0.500 109.248 108.800 -0.086 0.000 2.421 201 G HA2 -0.162 3.799 3.960 0.001 0.000 0.216 201 G HA3 -0.162 3.799 3.960 0.001 0.000 0.216 201 G C 1.668 176.473 174.900 -0.157 0.000 1.171 201 G CA 1.330 46.315 45.100 -0.192 0.000 0.775 201 G HN 0.395 nan 8.290 nan 0.000 0.543 202 V N 1.105 120.927 119.914 -0.153 0.000 2.343 202 V HA -0.152 3.968 4.120 0.001 0.000 0.247 202 V C 2.784 178.953 176.094 0.124 0.000 1.051 202 V CA 1.558 63.831 62.300 -0.047 0.000 1.036 202 V CB -0.384 31.484 31.823 0.075 0.000 0.654 202 V HN 0.389 nan 8.190 nan 0.000 0.451 203 I N -0.592 120.094 120.570 0.194 0.000 2.226 203 I HA -0.231 3.940 4.170 0.001 0.000 0.245 203 I C 2.391 178.639 176.117 0.218 0.000 1.100 203 I CA 1.271 62.729 61.300 0.264 0.000 1.374 203 I CB -0.363 37.762 38.000 0.209 0.000 1.057 203 I HN 0.311 nan 8.210 nan 0.000 0.413 204 L N 0.258 121.555 121.223 0.124 0.000 2.017 204 L HA -0.277 4.064 4.340 0.001 0.000 0.208 204 L C 2.441 179.341 176.870 0.049 0.000 1.073 204 L CA 1.922 56.803 54.840 0.069 0.000 0.745 204 L CB -1.085 40.969 42.059 -0.010 0.000 0.894 204 L HN 0.226 nan 8.230 nan 0.000 0.432 205 Y N 0.067 120.340 120.300 -0.045 0.000 2.053 205 Y HA -0.320 4.230 4.550 0.000 0.000 0.277 205 Y C 2.407 178.251 175.900 -0.094 0.000 1.159 205 Y CA 2.548 60.652 58.100 0.008 0.000 1.125 205 Y CB -0.237 38.168 38.460 -0.092 0.000 0.969 205 Y HN 0.241 nan 8.280 nan 0.000 0.492 206 I N -0.308 120.329 120.570 0.112 0.000 2.394 206 I HA -0.317 3.854 4.170 0.001 0.000 0.251 206 I C 2.244 178.263 176.117 -0.163 0.000 1.136 206 I CA 1.017 62.256 61.300 -0.102 0.000 1.425 206 I CB -0.394 37.525 38.000 -0.136 0.000 1.079 206 I HN 0.274 nan 8.210 nan 0.000 0.425 207 L N 0.014 121.197 121.223 -0.067 0.000 2.191 207 L HA -0.186 4.155 4.340 0.001 0.000 0.212 207 L C 2.313 179.128 176.870 -0.093 0.000 1.103 207 L CA 1.222 55.993 54.840 -0.114 0.000 0.769 207 L CB -0.249 41.816 42.059 0.010 0.000 0.908 207 L HN 0.312 nan 8.230 nan 0.000 0.438 208 L N -1.310 119.770 121.223 -0.238 0.000 2.202 208 L HA -0.037 4.304 4.340 0.001 0.000 0.205 208 L C 2.000 178.518 176.870 -0.587 0.000 1.083 208 L CA 0.571 55.170 54.840 -0.401 0.000 0.790 208 L CB -0.084 41.649 42.059 -0.544 0.000 0.942 208 L HN 0.182 nan 8.230 nan 0.000 0.452 209 V N -5.279 114.201 119.914 -0.722 0.000 3.604 209 V HA 0.530 4.651 4.120 0.001 0.000 0.277 209 V C 1.263 177.063 176.094 -0.490 0.000 1.399 209 V CA 0.372 62.215 62.300 -0.761 0.000 1.034 209 V CB 0.267 31.355 31.823 -1.226 0.000 0.824 209 V HN 0.405 nan 8.190 nan 0.000 0.439 210 G N 0.788 109.340 108.800 -0.414 0.000 2.159 210 G HA2 -0.285 3.675 3.960 0.001 0.000 0.256 210 G HA3 -0.285 3.675 3.960 0.001 0.000 0.256 210 G C -0.116 174.667 174.900 -0.195 0.000 0.977 210 G CA 0.752 45.702 45.100 -0.249 0.000 0.652 210 G HN 1.505 nan 8.290 nan 0.000 0.531 211 Y N -1.777 118.421 120.300 -0.171 0.000 2.581 211 Y HA 0.843 5.394 4.550 0.001 0.000 0.345 211 Y C -2.757 173.103 175.900 -0.065 0.000 1.036 211 Y CA -3.065 54.929 58.100 -0.175 0.000 1.042 211 Y CB 1.076 39.485 38.460 -0.084 0.000 1.289 211 Y HN 0.052 nan 8.280 nan 0.000 0.471 212 P HA 0.193 nan 4.420 nan 0.000 0.277 212 P C -2.292 174.977 177.300 -0.052 0.000 1.240 212 P CA -1.795 61.323 63.100 0.031 0.000 0.798 212 P CB 1.548 33.351 31.700 0.170 0.000 0.979 213 P HA -0.022 nan 4.420 nan 0.000 0.217 213 P C -0.104 176.695 177.300 -0.835 0.000 1.151 213 P CA 1.255 63.571 63.100 -1.308 0.000 0.828 213 P CB 0.102 30.560 31.700 -2.070 0.000 0.788 214 F N -0.160 119.762 119.950 -0.047 0.000 2.402 214 F HA 0.448 4.975 4.527 0.000 0.000 0.355 214 F C 0.269 176.202 175.800 0.222 0.000 1.123 214 F CA -0.763 57.289 58.000 0.087 0.000 1.021 214 F CB 1.111 40.164 39.000 0.088 0.000 1.160 214 F HN -0.026 nan 8.300 nan 0.000 0.451 215 W N 5.640 127.022 121.300 0.138 0.000 3.132 215 W HA 0.378 5.038 4.660 -0.000 0.000 0.337 215 W C -2.238 174.326 176.519 0.074 0.000 1.082 215 W CA -0.555 56.849 57.345 0.098 0.000 1.242 215 W CB 1.977 31.490 29.460 0.088 0.000 1.354 215 W HN 0.506 nan 8.180 nan 0.000 0.461 216 D N 3.621 123.726 120.400 -0.493 0.000 2.878 216 D HA 0.030 4.671 4.640 0.001 0.000 0.211 216 D C 0.596 176.583 176.300 -0.520 0.000 1.271 216 D CA -0.164 53.624 54.000 -0.354 0.000 0.845 216 D CB 1.850 42.575 40.800 -0.125 0.000 1.679 216 D HN 0.410 nan 8.370 nan 0.000 0.536 217 E N 0.855 120.833 120.200 -0.371 0.000 2.204 217 E HA -0.096 4.255 4.350 0.001 0.000 0.194 217 E C 0.287 176.759 176.600 -0.212 0.000 0.989 217 E CA 0.636 56.860 56.400 -0.293 0.000 0.824 217 E CB 0.245 29.880 29.700 -0.109 0.000 0.756 217 E HN 0.365 nan 8.360 nan 0.000 0.477 218 D N 1.341 121.642 120.400 -0.164 0.000 2.344 218 D HA -0.024 4.617 4.640 0.001 0.000 0.253 218 D C 0.993 177.184 176.300 -0.183 0.000 1.255 218 D CA 0.073 53.994 54.000 -0.132 0.000 0.894 218 D CB 1.049 41.806 40.800 -0.071 0.000 1.067 218 D HN -0.096 nan 8.370 nan 0.000 0.492 219 Q N 2.565 122.230 119.800 -0.225 0.000 2.268 219 Q HA -0.259 4.082 4.340 0.001 0.000 0.210 219 Q C 1.032 176.770 176.000 -0.437 0.000 0.988 219 Q CA 1.621 57.187 55.803 -0.394 0.000 0.883 219 Q CB 0.002 28.545 28.738 -0.325 0.000 0.911 219 Q HN 0.560 nan 8.270 nan 0.000 0.430 220 H N -0.722 118.177 119.070 -0.284 0.000 2.363 220 H HA 0.092 4.649 4.556 0.001 0.000 0.301 220 H C 1.633 176.902 175.328 -0.098 0.000 1.074 220 H CA 1.507 57.467 56.048 -0.147 0.000 1.354 220 H CB 0.277 29.997 29.762 -0.069 0.000 1.397 220 H HN 0.191 nan 8.280 nan 0.000 0.516 221 R N -0.556 119.944 120.500 0.000 0.000 2.148 221 R HA -0.043 4.298 4.340 0.001 0.000 0.223 221 R C 2.038 178.315 176.300 -0.039 0.000 1.088 221 R CA 0.742 56.832 56.100 -0.015 0.000 0.985 221 R CB -0.216 30.080 30.300 -0.007 0.000 0.880 221 R HN 0.170 nan 8.270 nan 0.000 0.451 222 L N 0.009 121.155 121.223 -0.127 0.000 2.012 222 L HA -0.200 4.141 4.340 0.001 0.000 0.210 222 L C 1.700 178.575 176.870 0.008 0.000 1.073 222 L CA 1.830 56.603 54.840 -0.111 0.000 0.748 222 L CB -0.461 41.432 42.059 -0.277 0.000 0.891 222 L HN 0.078 nan 8.230 nan 0.000 0.431 223 Y N -0.703 119.561 120.300 -0.059 0.000 2.263 223 Y HA -0.158 4.393 4.550 0.001 0.000 0.292 223 Y C 2.955 178.778 175.900 -0.129 0.000 1.130 223 Y CA 1.121 59.159 58.100 -0.103 0.000 1.179 223 Y CB -1.413 36.986 38.460 -0.102 0.000 0.998 223 Y HN 0.223 nan 8.280 nan 0.000 0.532 224 Q N -0.193 119.628 119.800 0.035 0.000 2.084 224 Q HA -0.206 4.135 4.340 0.001 0.000 0.202 224 Q C 2.299 178.307 176.000 0.013 0.000 0.978 224 Q CA 1.643 57.442 55.803 -0.007 0.000 0.844 224 Q CB -0.443 28.284 28.738 -0.019 0.000 0.898 224 Q HN 0.677 nan 8.270 nan 0.000 0.426 225 Q N -0.454 119.376 119.800 0.050 0.000 2.045 225 Q HA -0.166 4.174 4.340 0.001 0.000 0.206 225 Q C 2.195 178.216 176.000 0.034 0.000 0.991 225 Q CA 1.914 57.792 55.803 0.124 0.000 0.851 225 Q CB -0.386 28.501 28.738 0.247 0.000 0.911 225 Q HN 0.516 nan 8.270 nan 0.000 0.418 226 I N 0.690 121.146 120.570 -0.189 0.000 2.127 226 I HA -0.317 3.853 4.170 0.001 0.000 0.241 226 I C 2.264 178.187 176.117 -0.324 0.000 1.075 226 I CA 1.379 62.341 61.300 -0.562 0.000 1.334 226 I CB -0.235 37.489 38.000 -0.460 0.000 1.040 226 I HN 0.144 nan 8.210 nan 0.000 0.405 227 K N 0.634 120.905 120.400 -0.215 0.000 2.152 227 K HA -0.128 4.192 4.320 0.001 0.000 0.206 227 K C 1.964 178.513 176.600 -0.084 0.000 1.048 227 K CA 1.467 57.647 56.287 -0.179 0.000 0.933 227 K CB -0.205 32.213 32.500 -0.137 0.000 0.721 227 K HN 0.345 nan 8.250 nan 0.000 0.447 228 A N 0.436 123.243 122.820 -0.022 0.000 2.218 228 A HA 0.173 4.494 4.320 0.001 0.000 0.209 228 A C 1.298 178.949 177.584 0.112 0.000 1.168 228 A CA 0.692 52.749 52.037 0.033 0.000 0.804 228 A CB -0.235 18.786 19.000 0.035 0.000 0.834 228 A HN 0.374 nan 8.150 nan 0.000 0.482 229 G N -1.143 107.776 108.800 0.199 0.000 2.273 229 G HA2 0.039 4.000 3.960 0.001 0.000 0.280 229 G HA3 0.039 4.000 3.960 0.001 0.000 0.280 229 G C 0.334 175.517 174.900 0.472 0.000 1.047 229 G CA 0.380 45.761 45.100 0.470 0.000 0.869 229 G HN 1.589 nan 8.290 nan 0.000 0.502 230 A N 0.328 123.413 122.820 0.442 0.000 2.923 230 A HA 0.706 5.027 4.320 0.001 0.000 0.306 230 A C 0.036 177.745 177.584 0.209 0.000 1.542 230 A CA -0.070 52.089 52.037 0.203 0.000 1.225 230 A CB -0.231 18.852 19.000 0.138 0.000 1.147 230 A HN 1.632 nan 8.150 nan 0.000 0.542 231 Y N -0.278 119.966 120.300 -0.092 0.000 2.570 231 Y HA 0.826 5.379 4.550 0.004 0.000 0.345 231 Y C -0.600 175.032 175.900 -0.447 0.000 1.014 231 Y CA -1.793 56.056 58.100 -0.419 0.000 1.063 231 Y CB 1.411 39.345 38.460 -0.877 0.000 1.272 231 Y HN 0.433 nan 8.280 nan 0.000 0.477 232 D N 0.456 120.588 120.400 -0.446 0.000 2.732 232 D HA 0.386 5.026 4.640 0.001 0.000 0.292 232 D C -1.618 174.289 176.300 -0.655 0.000 1.135 232 D CA -0.959 52.664 54.000 -0.628 0.000 1.071 232 D CB 1.084 41.689 40.800 -0.326 0.000 1.457 232 D HN 0.562 nan 8.370 nan 0.000 0.547 233 F N 0.255 119.948 119.950 -0.429 0.000 2.449 233 F HA 0.322 4.850 4.527 0.001 0.000 0.329 233 F C -2.021 173.657 175.800 -0.204 0.000 1.245 233 F CA -1.739 55.723 58.000 -0.897 0.000 1.193 233 F CB 1.346 39.864 39.000 -0.803 0.000 1.425 233 F HN -0.138 nan 8.300 nan 0.000 0.544 234 P HA 0.076 nan 4.420 nan 0.000 0.269 234 P C -0.160 177.356 177.300 0.360 0.000 1.215 234 P CA 0.003 63.271 63.100 0.281 0.000 0.780 234 P CB 1.262 33.117 31.700 0.259 0.000 0.898 235 S N 2.162 117.988 115.700 0.211 0.000 2.632 235 S HA 0.283 4.754 4.470 0.001 0.000 0.271 235 S C -1.035 173.640 174.600 0.125 0.000 1.260 235 S CA -0.873 57.424 58.200 0.161 0.000 1.010 235 S CB 0.278 63.540 63.200 0.104 0.000 0.965 235 S HN 0.500 nan 8.310 nan 0.000 0.534 236 P HA -0.023 nan 4.420 nan 0.000 0.230 236 P C 1.226 178.560 177.300 0.057 0.000 1.168 236 P CA 0.470 63.609 63.100 0.066 0.000 0.793 236 P CB 0.115 31.834 31.700 0.031 0.000 0.851 237 E N 0.027 120.255 120.200 0.047 0.000 2.118 237 E HA -0.205 4.146 4.350 0.001 0.000 0.195 237 E C 1.388 177.866 176.600 -0.204 0.000 0.992 237 E CA 1.194 57.537 56.400 -0.095 0.000 0.804 237 E CB -1.237 28.384 29.700 -0.131 0.000 0.741 237 E HN 0.349 nan 8.360 nan 0.000 0.458 238 W N 1.796 123.085 121.300 -0.018 0.000 2.905 238 W HA 0.039 4.700 4.660 0.002 0.000 0.251 238 W C 1.548 178.016 176.519 -0.084 0.000 1.305 238 W CA 0.470 57.769 57.345 -0.077 0.000 1.465 238 W CB 0.305 29.764 29.460 -0.002 0.000 1.122 238 W HN 0.020 nan 8.180 nan 0.000 0.659 239 D N -0.702 119.777 120.400 0.131 0.000 2.178 239 D HA -0.141 4.500 4.640 0.001 0.000 0.202 239 D C 2.118 178.430 176.300 0.020 0.000 0.974 239 D CA 1.998 56.042 54.000 0.073 0.000 0.841 239 D CB -0.768 40.065 40.800 0.055 0.000 0.953 239 D HN 0.210 nan 8.370 nan 0.000 0.478 240 T N -2.015 112.527 114.554 -0.020 0.000 3.107 240 T HA 0.151 4.502 4.350 0.001 0.000 0.249 240 T C 0.859 175.519 174.700 -0.067 0.000 1.096 240 T CA -0.256 61.816 62.100 -0.046 0.000 1.012 240 T CB 0.071 68.897 68.868 -0.069 0.000 0.977 240 T HN -0.205 nan 8.240 nan 0.000 0.527 241 V N 3.929 123.796 119.914 -0.078 0.000 2.498 241 V HA 0.358 4.479 4.120 0.001 0.000 0.279 241 V C 1.103 177.162 176.094 -0.059 0.000 1.048 241 V CA -0.818 61.421 62.300 -0.102 0.000 0.967 241 V CB 0.985 32.720 31.823 -0.147 0.000 0.988 241 V HN 0.683 nan 8.190 nan 0.000 0.473 242 T N 3.758 118.289 114.554 -0.039 0.000 2.932 242 T HA 0.117 4.468 4.350 0.001 0.000 0.312 242 T C -1.643 173.010 174.700 -0.078 0.000 1.071 242 T CA -1.051 61.041 62.100 -0.013 0.000 1.128 242 T CB 0.769 69.687 68.868 0.083 0.000 0.984 242 T HN 0.496 nan 8.240 nan 0.000 0.549 243 P HA -0.069 nan 4.420 nan 0.000 0.218 243 P C 1.218 178.478 177.300 -0.066 0.000 1.148 243 P CA 1.006 64.068 63.100 -0.064 0.000 0.822 243 P CB 0.068 31.760 31.700 -0.013 0.000 0.784 244 E N -0.231 119.966 120.200 -0.005 0.000 2.072 244 E HA -0.104 4.247 4.350 0.001 0.000 0.191 244 E C 2.185 178.683 176.600 -0.170 0.000 0.985 244 E CA 1.410 57.859 56.400 0.082 0.000 0.801 244 E CB -1.172 28.679 29.700 0.252 0.000 0.750 244 E HN 0.134 nan 8.360 nan 0.000 0.452 245 A N 1.326 123.821 122.820 -0.540 0.000 1.883 245 A HA -0.277 4.044 4.320 0.001 0.000 0.217 245 A C 1.916 179.117 177.584 -0.639 0.000 1.186 245 A CA 1.890 53.278 52.037 -1.082 0.000 0.624 245 A CB -0.405 17.982 19.000 -1.020 0.000 0.822 245 A HN 0.114 nan 8.150 nan 0.000 0.444 246 K N -0.735 119.382 120.400 -0.472 0.000 2.097 246 K HA -0.166 4.154 4.320 0.001 0.000 0.206 246 K C 1.831 178.314 176.600 -0.195 0.000 1.049 246 K CA 1.430 57.406 56.287 -0.519 0.000 0.933 246 K CB -0.234 31.825 32.500 -0.735 0.000 0.717 246 K HN 0.559 nan 8.250 nan 0.000 0.442 247 D N 0.970 121.291 120.400 -0.131 0.000 2.097 247 D HA -0.175 4.466 4.640 0.001 0.000 0.195 247 D C 1.786 178.056 176.300 -0.050 0.000 0.989 247 D CA 0.730 54.733 54.000 0.005 0.000 0.827 247 D CB 0.014 40.885 40.800 0.118 0.000 0.966 247 D HN -0.031 nan 8.370 nan 0.000 0.456 248 L N 0.411 121.459 121.223 -0.293 0.000 2.012 248 L HA -0.066 4.275 4.340 0.001 0.000 0.210 248 L C 2.213 178.936 176.870 -0.244 0.000 1.073 248 L CA 1.481 56.038 54.840 -0.470 0.000 0.748 248 L CB -0.613 40.971 42.059 -0.792 0.000 0.891 248 L HN 0.218 nan 8.230 nan 0.000 0.431 249 I N -0.375 120.062 120.570 -0.222 0.000 2.163 249 I HA -0.340 3.831 4.170 0.001 0.000 0.243 249 I C 2.093 178.173 176.117 -0.062 0.000 1.085 249 I CA 1.263 62.487 61.300 -0.127 0.000 1.347 249 I CB -0.504 37.485 38.000 -0.019 0.000 1.044 249 I HN 0.374 nan 8.210 nan 0.000 0.408 250 N N 1.151 119.899 118.700 0.081 0.000 2.104 250 N HA -0.198 4.543 4.740 0.001 0.000 0.190 250 N C 1.724 177.283 175.510 0.083 0.000 1.024 250 N CA 1.383 54.526 53.050 0.155 0.000 0.853 250 N CB -0.282 38.318 38.487 0.187 0.000 1.008 250 N HN 0.379 nan 8.380 nan 0.000 0.424 251 K N 0.017 120.442 120.400 0.043 0.000 2.148 251 K HA 0.072 4.393 4.320 0.001 0.000 0.204 251 K C 1.983 178.610 176.600 0.045 0.000 1.050 251 K CA 0.857 57.178 56.287 0.057 0.000 0.942 251 K CB -0.021 32.520 32.500 0.068 0.000 0.724 251 K HN 0.209 nan 8.250 nan 0.000 0.446 252 M N 0.326 119.915 119.600 -0.018 0.000 2.248 252 M HA -0.024 4.456 4.480 0.001 0.000 0.265 252 M C 0.953 177.195 176.300 -0.095 0.000 1.079 252 M CA 1.051 56.330 55.300 -0.035 0.000 1.150 252 M CB 0.114 32.656 32.600 -0.098 0.000 1.366 252 M HN -0.004 nan 8.290 nan 0.000 0.433 253 L N 1.236 122.305 121.223 -0.256 0.000 2.873 253 L HA 0.143 4.484 4.340 0.001 0.000 0.236 253 L C -0.336 176.595 176.870 0.101 0.000 1.375 253 L CA -0.265 54.265 54.840 -0.516 0.000 1.239 253 L CB -1.036 40.486 42.059 -0.895 0.000 1.603 253 L HN 0.049 nan 8.230 nan 0.000 0.430 254 T N 0.045 114.773 114.554 0.290 0.000 2.744 254 T HA 0.305 4.656 4.350 0.001 0.000 0.291 254 T C 1.651 176.605 174.700 0.424 0.000 0.957 254 T CA -0.376 61.918 62.100 0.324 0.000 1.002 254 T CB 1.835 70.822 68.868 0.198 0.000 0.919 254 T HN 0.187 nan 8.240 nan 0.000 0.468 255 I N 2.119 122.890 120.570 0.334 0.000 2.208 255 I HA -0.120 4.051 4.170 0.001 0.000 0.245 255 I C 1.574 177.711 176.117 0.033 0.000 1.097 255 I CA 0.814 62.190 61.300 0.127 0.000 1.363 255 I CB -0.036 38.006 38.000 0.071 0.000 1.051 255 I HN 0.515 nan 8.210 nan 0.000 0.413 256 N N 2.291 121.029 118.700 0.064 0.000 2.416 256 N HA 0.021 4.762 4.740 0.001 0.000 0.265 256 N C -1.655 173.887 175.510 0.053 0.000 1.195 256 N CA -1.604 51.467 53.050 0.036 0.000 0.943 256 N CB 1.008 39.518 38.487 0.039 0.000 1.115 256 N HN 0.049 nan 8.380 nan 0.000 0.481 257 P HA -0.018 nan 4.420 nan 0.000 0.229 257 P C 0.704 178.031 177.300 0.044 0.000 1.160 257 P CA 0.498 63.624 63.100 0.044 0.000 0.777 257 P CB 0.253 31.958 31.700 0.008 0.000 0.814 258 A N 0.968 123.805 122.820 0.028 0.000 1.969 258 A HA -0.111 4.210 4.320 0.001 0.000 0.218 258 A C 2.105 179.714 177.584 0.042 0.000 1.169 258 A CA 1.310 53.363 52.037 0.026 0.000 0.635 258 A CB -0.734 18.274 19.000 0.014 0.000 0.810 258 A HN 0.167 nan 8.150 nan 0.000 0.445 259 K N -0.988 119.444 120.400 0.053 0.000 2.367 259 K HA 0.102 4.423 4.320 0.001 0.000 0.194 259 K C 0.819 177.468 176.600 0.082 0.000 1.027 259 K CA -0.348 55.977 56.287 0.063 0.000 1.075 259 K CB 0.303 32.839 32.500 0.061 0.000 0.845 259 K HN 0.351 nan 8.250 nan 0.000 0.529 260 R N 2.036 122.594 120.500 0.097 0.000 2.623 260 R HA 0.084 4.424 4.340 0.001 0.000 0.271 260 R C -0.021 176.340 176.300 0.101 0.000 1.043 260 R CA -0.028 56.143 56.100 0.118 0.000 1.083 260 R CB 0.302 30.692 30.300 0.151 0.000 0.974 260 R HN 0.071 nan 8.270 nan 0.000 0.436 261 I N 3.373 124.002 120.570 0.100 0.000 2.692 261 I HA -0.044 4.126 4.170 0.001 0.000 0.284 261 I C 0.590 176.768 176.117 0.102 0.000 1.159 261 I CA 0.380 61.737 61.300 0.095 0.000 1.423 261 I CB 0.882 38.937 38.000 0.091 0.000 1.380 261 I HN 0.804 nan 8.210 nan 0.000 0.580 262 T N 3.760 118.375 114.554 0.102 0.000 2.847 262 T HA 0.423 4.773 4.350 0.001 0.000 0.279 262 T C 1.111 175.879 174.700 0.113 0.000 0.984 262 T CA -0.159 62.012 62.100 0.118 0.000 0.988 262 T CB 1.601 70.534 68.868 0.107 0.000 1.040 262 T HN 0.711 nan 8.240 nan 0.000 0.528 263 A N 1.417 124.313 122.820 0.127 0.000 1.865 263 A HA -0.053 4.268 4.320 0.001 0.000 0.217 263 A C 2.685 180.310 177.584 0.069 0.000 1.191 263 A CA 2.206 54.287 52.037 0.072 0.000 0.623 263 A CB -1.592 17.415 19.000 0.011 0.000 0.826 263 A HN 0.841 nan 8.150 nan 0.000 0.444 264 S N -0.485 115.262 115.700 0.077 0.000 2.359 264 S HA -0.208 4.263 4.470 0.001 0.000 0.224 264 S C 1.899 176.545 174.600 0.077 0.000 1.035 264 S CA 1.745 59.988 58.200 0.071 0.000 1.018 264 S CB -0.355 62.886 63.200 0.069 0.000 0.876 264 S HN 0.698 nan 8.310 nan 0.000 0.448 265 E N 1.003 121.253 120.200 0.084 0.000 2.058 265 E HA -0.127 4.224 4.350 0.001 0.000 0.194 265 E C 2.365 179.037 176.600 0.120 0.000 0.997 265 E CA 1.098 57.554 56.400 0.094 0.000 0.801 265 E CB -0.280 29.476 29.700 0.093 0.000 0.746 265 E HN 0.510 nan 8.360 nan 0.000 0.450 266 A N 0.994 123.884 122.820 0.117 0.000 1.978 266 A HA -0.159 4.162 4.320 0.001 0.000 0.220 266 A C 2.135 179.807 177.584 0.146 0.000 1.170 266 A CA 1.033 53.149 52.037 0.132 0.000 0.636 266 A CB -0.596 18.455 19.000 0.085 0.000 0.810 266 A HN 0.162 nan 8.150 nan 0.000 0.448 267 L N -1.293 119.993 121.223 0.106 0.000 2.275 267 L HA -0.112 4.229 4.340 0.001 0.000 0.215 267 L C 1.856 178.784 176.870 0.098 0.000 1.119 267 L CA 1.195 56.090 54.840 0.092 0.000 0.790 267 L CB -0.192 41.906 42.059 0.065 0.000 0.919 267 L HN 0.334 nan 8.230 nan 0.000 0.443 268 K N -1.828 118.637 120.400 0.108 0.000 2.372 268 K HA 0.063 4.384 4.320 0.001 0.000 0.200 268 K C 0.400 177.063 176.600 0.105 0.000 1.022 268 K CA -0.211 56.128 56.287 0.087 0.000 1.125 268 K CB 0.154 32.692 32.500 0.063 0.000 0.855 268 K HN 0.151 nan 8.250 nan 0.000 0.524 269 H N 1.825 120.942 119.070 0.079 0.000 2.803 269 H HA 0.034 4.591 4.556 0.001 0.000 0.330 269 H C -1.979 173.418 175.328 0.116 0.000 1.057 269 H CA -1.497 54.611 56.048 0.101 0.000 1.458 269 H CB 1.465 31.303 29.762 0.127 0.000 1.470 269 H HN -0.121 nan 8.280 nan 0.000 0.560 270 P HA -0.176 nan 4.420 nan 0.000 0.217 270 P C 1.374 178.797 177.300 0.205 0.000 1.148 270 P CA 1.202 64.320 63.100 0.030 0.000 0.828 270 P CB -0.165 31.498 31.700 -0.062 0.000 0.783 271 W N -0.157 121.296 121.300 0.254 0.000 2.392 271 W HA -0.139 4.522 4.660 0.003 0.000 0.279 271 W C 1.705 178.284 176.519 0.101 0.000 1.225 271 W CA 1.260 58.711 57.345 0.177 0.000 1.233 271 W CB -0.282 29.287 29.460 0.183 0.000 1.122 271 W HN -0.185 nan 8.180 nan 0.000 0.561 272 I N -0.189 120.530 120.570 0.249 0.000 2.368 272 I HA -0.169 4.001 4.170 0.001 0.000 0.238 272 I C 2.516 178.633 176.117 -0.000 0.000 1.076 272 I CA 1.520 62.856 61.300 0.059 0.000 1.397 272 I CB -1.836 36.255 38.000 0.152 0.000 1.141 272 I HN 0.159 nan 8.210 nan 0.000 0.430 273 C N -0.124 119.207 119.300 0.052 0.000 2.500 273 C HA 0.092 4.553 4.460 0.001 0.000 0.273 273 C C 1.472 176.461 174.990 -0.002 0.000 1.428 273 C CA -0.146 58.884 59.018 0.020 0.000 1.766 273 C CB -1.611 26.149 27.740 0.035 0.000 1.817 273 C HN 0.470 nan 8.230 nan 0.000 0.543 274 Q N 0.166 119.964 119.800 -0.005 0.000 2.233 274 Q HA 0.246 4.587 4.340 0.001 0.000 0.340 274 Q C 1.684 177.647 176.000 -0.063 0.000 0.899 274 Q CA -0.251 55.539 55.803 -0.022 0.000 1.139 274 Q CB 0.151 28.888 28.738 -0.003 0.000 1.273 274 Q HN 0.626 nan 8.270 nan 0.000 0.431 275 R N 0.867 121.295 120.500 -0.120 0.000 2.096 275 R HA -0.202 4.139 4.340 0.001 0.000 0.240 275 R C 2.042 178.235 176.300 -0.178 0.000 1.139 275 R CA 2.366 58.326 56.100 -0.234 0.000 0.952 275 R CB -0.058 30.089 30.300 -0.255 0.000 0.854 275 R HN 0.406 nan 8.270 nan 0.000 0.436 276 S N -1.121 114.511 115.700 -0.114 0.000 2.447 276 S HA -0.103 4.368 4.470 0.001 0.000 0.233 276 S C 1.700 176.263 174.600 -0.062 0.000 1.006 276 S CA 1.389 59.537 58.200 -0.086 0.000 0.957 276 S CB -0.164 62.999 63.200 -0.061 0.000 0.773 276 S HN 0.602 nan 8.310 nan 0.000 0.507 277 T N -2.537 111.987 114.554 -0.050 0.000 3.010 277 T HA 0.423 4.773 4.350 0.001 0.000 0.257 277 T C 1.239 175.932 174.700 -0.011 0.000 1.020 277 T CA 0.220 62.305 62.100 -0.026 0.000 0.938 277 T CB 0.446 69.305 68.868 -0.015 0.000 1.049 277 T HN 0.240 nan 8.240 nan 0.000 0.522 278 V N 0.597 120.499 119.914 -0.020 0.000 3.090 278 V HA 0.544 4.665 4.120 0.001 0.000 0.237 278 V C 1.570 177.700 176.094 0.061 0.000 1.209 278 V CA 0.156 62.479 62.300 0.040 0.000 1.209 278 V CB -0.220 31.655 31.823 0.087 0.000 0.971 278 V HN 0.627 nan 8.190 nan 0.000 0.477 279 A N 0.856 123.609 122.820 -0.111 0.000 2.477 279 A HA 0.423 4.743 4.320 0.001 0.000 0.246 279 A C 0.594 178.158 177.584 -0.033 0.000 1.078 279 A CA 0.550 52.491 52.037 -0.160 0.000 0.770 279 A CB 0.274 18.938 19.000 -0.561 0.000 1.011 279 A HN 0.342 nan 8.150 nan 0.000 0.494 280 S N 1.849 117.582 115.700 0.056 0.000 2.562 280 S HA 0.242 4.713 4.470 0.001 0.000 0.281 280 S C 0.960 175.545 174.600 -0.026 0.000 1.333 280 S CA -0.178 58.033 58.200 0.017 0.000 1.052 280 S CB -0.055 63.160 63.200 0.024 0.000 0.884 280 S HN 0.574 nan 8.310 nan 0.000 0.506 281 M N 3.905 123.507 119.600 0.004 0.000 2.383 281 M HA 0.157 4.637 4.480 0.001 0.000 0.247 281 M C 0.391 176.790 176.300 0.166 0.000 1.117 281 M CA -0.097 55.236 55.300 0.056 0.000 0.995 281 M CB -0.177 32.469 32.600 0.077 0.000 1.480 281 M HN 0.737 nan 8.290 nan 0.000 0.485 282 M N -0.291 119.364 119.600 0.091 0.000 2.200 282 M HA 0.225 4.706 4.480 0.001 0.000 0.355 282 M C 0.037 176.449 176.300 0.188 0.000 1.283 282 M CA -0.070 55.297 55.300 0.111 0.000 1.124 282 M CB 0.336 32.954 32.600 0.029 0.000 1.625 282 M HN 0.027 nan 8.290 nan 0.000 0.463 283 H N 3.425 122.600 119.070 0.176 0.000 2.972 283 H HA 0.190 4.747 4.556 0.002 0.000 0.343 283 H C -0.682 174.683 175.328 0.062 0.000 1.054 283 H CA 0.920 57.086 56.048 0.197 0.000 1.412 283 H CB 0.578 30.419 29.762 0.131 0.000 1.385 283 H HN 0.747 nan 8.280 nan 0.000 0.600 284 R N 4.519 124.731 120.500 -0.480 0.000 2.983 284 R HA 0.008 4.349 4.340 0.001 0.000 0.300 284 R C 0.872 176.889 176.300 -0.471 0.000 1.367 284 R CA -0.400 55.475 56.100 -0.376 0.000 1.564 284 R CB 0.591 30.750 30.300 -0.235 0.000 1.314 284 R HN 0.629 nan 8.270 nan 0.000 0.622 285 Q N 1.693 121.074 119.800 -0.699 0.000 2.156 285 Q HA -0.273 4.067 4.340 0.001 0.000 0.211 285 Q C 1.678 177.595 176.000 -0.137 0.000 0.995 285 Q CA 2.121 57.725 55.803 -0.332 0.000 0.877 285 Q CB 0.083 28.778 28.738 -0.072 0.000 0.920 285 Q HN 0.359 nan 8.270 nan 0.000 0.416 286 E N -1.117 119.006 120.200 -0.128 0.000 2.153 286 E HA -0.117 4.233 4.350 0.001 0.000 0.194 286 E C 1.735 178.287 176.600 -0.079 0.000 0.988 286 E CA 1.820 58.172 56.400 -0.079 0.000 0.811 286 E CB -0.498 29.156 29.700 -0.077 0.000 0.746 286 E HN 0.494 nan 8.360 nan 0.000 0.466 287 T N -0.309 114.174 114.554 -0.119 0.000 2.708 287 T HA -0.117 4.234 4.350 0.001 0.000 0.266 287 T C 1.897 176.546 174.700 -0.085 0.000 1.037 287 T CA 1.416 63.449 62.100 -0.112 0.000 1.146 287 T CB -0.367 68.448 68.868 -0.088 0.000 0.865 287 T HN 0.021 nan 8.240 nan 0.000 0.435 288 V N 2.180 122.050 119.914 -0.073 0.000 2.343 288 V HA -0.170 3.951 4.120 0.001 0.000 0.247 288 V C 2.298 178.370 176.094 -0.037 0.000 1.051 288 V CA 1.746 63.999 62.300 -0.078 0.000 1.036 288 V CB -0.595 31.219 31.823 -0.016 0.000 0.654 288 V HN 0.424 nan 8.190 nan 0.000 0.451 289 D N -0.662 119.726 120.400 -0.019 0.000 2.117 289 D HA -0.131 4.510 4.640 0.001 0.000 0.198 289 D C 2.154 178.464 176.300 0.017 0.000 0.982 289 D CA 1.548 55.549 54.000 0.002 0.000 0.828 289 D CB -0.467 40.335 40.800 0.002 0.000 0.967 289 D HN 0.446 nan 8.370 nan 0.000 0.464 290 C N 0.408 119.718 119.300 0.016 0.000 2.466 290 C HA 0.026 4.486 4.460 0.001 0.000 0.278 290 C C 2.898 177.943 174.990 0.092 0.000 1.288 290 C CA -0.035 59.017 59.018 0.057 0.000 1.722 290 C CB -0.977 26.813 27.740 0.084 0.000 2.017 290 C HN 0.352 nan 8.230 nan 0.000 0.488 291 L N 0.849 122.099 121.223 0.046 0.000 2.079 291 L HA -0.223 4.118 4.340 0.001 0.000 0.210 291 L C 2.686 179.655 176.870 0.165 0.000 1.081 291 L CA 1.622 56.529 54.840 0.112 0.000 0.752 291 L CB -0.642 41.385 42.059 -0.054 0.000 0.896 291 L HN 0.428 nan 8.230 nan 0.000 0.433 292 K N 0.446 120.892 120.400 0.077 0.000 2.044 292 K HA -0.246 4.075 4.320 0.001 0.000 0.210 292 K C 2.105 178.754 176.600 0.081 0.000 1.049 292 K CA 1.719 58.045 56.287 0.065 0.000 0.927 292 K CB 0.058 32.578 32.500 0.033 0.000 0.713 292 K HN 0.244 nan 8.250 nan 0.000 0.443 293 K N -0.555 119.900 120.400 0.092 0.000 2.103 293 K HA -0.117 4.204 4.320 0.001 0.000 0.204 293 K C 2.016 178.685 176.600 0.114 0.000 1.052 293 K CA 1.148 57.482 56.287 0.078 0.000 0.945 293 K CB -0.248 32.288 32.500 0.059 0.000 0.722 293 K HN 0.101 nan 8.250 nan 0.000 0.443 294 F N 3.224 123.185 119.950 0.018 0.000 2.069 294 F HA -0.247 4.281 4.527 0.001 0.000 0.298 294 F C 1.723 177.570 175.800 0.078 0.000 1.113 294 F CA 1.611 59.636 58.000 0.042 0.000 1.214 294 F CB -0.368 38.691 39.000 0.099 0.000 0.978 294 F HN 0.014 nan 8.300 nan 0.000 0.474 295 N N 0.760 119.491 118.700 0.051 0.000 2.104 295 N HA -0.165 4.576 4.740 0.001 0.000 0.190 295 N C 1.998 177.459 175.510 -0.080 0.000 1.024 295 N CA 1.567 54.587 53.050 -0.050 0.000 0.853 295 N CB -0.961 37.579 38.487 0.088 0.000 1.008 295 N HN 0.441 nan 8.380 nan 0.000 0.424 296 A N 1.146 123.951 122.820 -0.026 0.000 1.902 296 A HA -0.135 4.186 4.320 0.001 0.000 0.217 296 A C 2.291 179.853 177.584 -0.035 0.000 1.181 296 A CA 1.673 53.699 52.037 -0.017 0.000 0.623 296 A CB -0.465 18.540 19.000 0.008 0.000 0.818 296 A HN 0.232 nan 8.150 nan 0.000 0.443 297 R N 0.059 120.527 120.500 -0.054 0.000 2.083 297 R HA -0.104 4.237 4.340 0.001 0.000 0.237 297 R C 2.197 178.456 176.300 -0.068 0.000 1.137 297 R CA 2.040 58.117 56.100 -0.038 0.000 0.951 297 R CB -0.543 29.737 30.300 -0.034 0.000 0.851 297 R HN 0.528 nan 8.270 nan 0.000 0.434 298 R N 0.343 120.720 120.500 -0.204 0.000 2.083 298 R HA -0.092 4.249 4.340 0.001 0.000 0.237 298 R C 2.327 178.575 176.300 -0.086 0.000 1.137 298 R CA 2.077 58.064 56.100 -0.189 0.000 0.951 298 R CB -0.275 29.821 30.300 -0.340 0.000 0.851 298 R HN 0.229 nan 8.270 nan 0.000 0.434 299 K N 0.609 120.966 120.400 -0.072 0.000 2.113 299 K HA -0.166 4.154 4.320 0.001 0.000 0.208 299 K C 1.937 178.529 176.600 -0.013 0.000 1.047 299 K CA 1.295 57.562 56.287 -0.033 0.000 0.928 299 K CB -0.230 32.257 32.500 -0.021 0.000 0.716 299 K HN 0.229 nan 8.250 nan 0.000 0.446 300 L N 0.681 121.901 121.223 -0.005 0.000 2.456 300 L HA -0.127 4.214 4.340 0.001 0.000 0.224 300 L C 0.618 177.499 176.870 0.019 0.000 1.148 300 L CA 0.518 55.366 54.840 0.013 0.000 0.825 300 L CB -0.511 41.564 42.059 0.027 0.000 0.937 300 L HN 0.196 nan 8.230 nan 0.000 0.450 301 K N -0.846 119.563 120.400 0.015 0.000 1.968 301 K HA -0.208 4.112 4.320 0.001 0.000 0.393 301 K C 0.662 177.283 176.600 0.036 0.000 1.775 301 K CA 1.076 57.376 56.287 0.021 0.000 0.654 301 K CB -1.780 30.729 32.500 0.016 0.000 1.066 301 K HN 0.439 nan 8.250 nan 0.000 0.701 302 G N -0.967 107.852 108.800 0.030 0.000 2.725 302 G HA2 0.078 4.039 3.960 0.001 0.000 0.220 302 G HA3 0.078 4.039 3.960 0.001 0.000 0.220 302 G C 0.748 175.663 174.900 0.025 0.000 1.357 302 G CA 1.384 46.501 45.100 0.028 0.000 0.866 302 G HN 1.386 nan 8.290 nan 0.000 0.548 303 A N -0.673 122.147 122.820 0.000 0.000 1.851 303 A HA 0.056 4.376 4.320 0.001 0.000 0.216 303 A C 2.583 180.153 177.584 -0.023 0.000 1.195 303 A CA 2.787 54.811 52.037 -0.023 0.000 0.622 303 A CB -0.473 18.483 19.000 -0.073 0.000 0.831 303 A HN 1.110 nan 8.150 nan 0.000 0.444 304 I N -1.104 119.428 120.570 -0.064 0.000 2.333 304 I HA -0.088 4.083 4.170 0.001 0.000 0.246 304 I C 1.747 177.916 176.117 0.087 0.000 1.106 304 I CA 0.897 62.150 61.300 -0.079 0.000 1.411 304 I CB -0.109 37.676 38.000 -0.358 0.000 1.082 304 I HN 0.190 nan 8.210 nan 0.000 0.420 305 L N -0.221 121.093 121.223 0.152 0.000 2.640 305 L HA 0.183 4.524 4.340 0.001 0.000 0.230 305 L C 0.085 177.069 176.870 0.190 0.000 1.123 305 L CA 0.070 55.059 54.840 0.249 0.000 0.900 305 L CB -0.091 42.098 42.059 0.217 0.000 1.146 305 L HN 0.090 nan 8.230 nan 0.000 0.484 306 T N -0.302 114.323 114.554 0.118 0.000 2.829 306 T HA 0.237 4.588 4.350 0.001 0.000 0.282 306 T C 0.334 175.074 174.700 0.067 0.000 0.990 306 T CA -0.364 61.778 62.100 0.070 0.000 1.028 306 T CB 1.612 70.507 68.868 0.045 0.000 0.951 306 T HN -0.088 nan 8.240 nan 0.000 0.460 307 T N 4.641 119.217 114.554 0.037 0.000 2.908 307 T HA 0.078 4.428 4.350 0.001 0.000 0.301 307 T C 0.822 175.535 174.700 0.022 0.000 1.019 307 T CA 0.060 62.171 62.100 0.019 0.000 1.152 307 T CB -0.095 68.767 68.868 -0.010 0.000 0.966 307 T HN 0.442 nan 8.240 nan 0.000 0.540 308 M N 2.848 122.458 119.600 0.017 0.000 2.252 308 M HA 0.205 4.685 4.480 0.001 0.000 0.348 308 M C 1.001 177.320 176.300 0.030 0.000 1.334 308 M CA -0.060 55.260 55.300 0.034 0.000 1.071 308 M CB -0.090 32.524 32.600 0.023 0.000 1.763 308 M HN 0.635 nan 8.290 nan 0.000 0.452 309 L N 0.000 121.249 121.223 0.044 0.000 2.949 309 L HA 0.000 4.341 4.340 0.001 0.000 0.249 309 L CA 0.000 54.864 54.840 0.041 0.000 0.813 309 L CB 0.000 42.083 42.059 0.040 0.000 0.961 309 L HN 0.000 nan 8.230 nan 0.000 0.502