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 3hjv_1_B DATA FIRST_RESID 7 DATA SEQUENCE SKFAIVFPGQ GSQAVGXLAD LAEQYAVVKQ TFAEASEVLG YDLWALVQDG DATA SEQUENCE PVEDLNQTFR TQPALLAASV AIWRVWQQLG LEQPAVLAGH SLGEYSALVC DATA SEQUENCE AGVIDFKQAI KLVELRGQLX QQAVPAGTGA XYAIIGLEDE AIAKACADAA DATA SEQUENCE QGEVVSPVNF NSPGQVVIAG QKDAVERAGV LCKEAGAKRA LPLPVSVPSH DATA SEQUENCE CALXKPAADE LAKTLAELEF NAPQIPVINN VDVVAETDPV KIKDALIRQL DATA SEQUENCE YSPVRWTECV EQXSAQGVEK LIEXGPGKVL TGLTKRIVKT LEGVAVNDVA DATA SEQUENCE SLDAVK 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.612 174.600 0.019 0.000 1.055 7 S CA 0.000 58.209 58.200 0.015 0.000 1.107 7 S CB 0.000 63.114 63.200 -0.143 0.000 0.593 8 K N 1.971 122.451 120.400 0.132 0.000 2.440 8 K HA 0.297 4.617 4.320 -0.000 0.000 0.206 8 K C -0.432 176.292 176.600 0.206 0.000 1.025 8 K CA 0.038 56.401 56.287 0.127 0.000 1.135 8 K CB 0.065 32.638 32.500 0.123 0.000 0.856 8 K HN 0.499 nan 8.250 nan 0.000 0.502 9 F N -1.579 118.388 119.950 0.028 0.000 2.603 9 F HA 0.797 5.324 4.527 -0.000 0.000 0.317 9 F C -1.006 174.795 175.800 0.002 0.000 1.066 9 F CA -1.460 56.550 58.000 0.017 0.000 0.941 9 F CB 1.148 40.169 39.000 0.035 0.000 1.291 9 F HN -0.247 nan 8.300 nan 0.000 0.472 10 A N 2.473 125.293 122.820 0.000 0.000 2.386 10 A HA 0.873 5.192 4.320 -0.000 0.000 0.308 10 A C -1.357 176.218 177.584 -0.015 0.000 1.128 10 A CA -0.990 50.977 52.037 -0.116 0.000 0.789 10 A CB 1.393 20.347 19.000 -0.078 0.000 1.325 10 A HN 0.818 nan 8.150 nan 0.000 0.437 11 I N 1.236 121.742 120.570 -0.108 0.000 2.433 11 I HA 0.511 4.681 4.170 -0.000 0.000 0.292 11 I C -0.565 175.350 176.117 -0.337 0.000 1.001 11 I CA -0.922 60.243 61.300 -0.226 0.000 1.119 11 I CB 1.995 39.835 38.000 -0.266 0.000 1.289 11 I HN 0.564 nan 8.210 nan 0.000 0.438 12 V N 2.631 122.321 119.914 -0.374 0.000 2.769 12 V HA 0.643 4.763 4.120 -0.000 0.000 0.312 12 V C -1.168 174.663 176.094 -0.437 0.000 1.061 12 V CA -0.714 61.467 62.300 -0.198 0.000 0.931 12 V CB 1.954 33.912 31.823 0.226 0.000 1.010 12 V HN 0.453 nan 8.190 nan 0.000 0.433 13 F N 3.773 123.777 119.950 0.090 0.000 2.507 13 F HA 0.773 5.300 4.527 -0.000 0.000 0.325 13 F C -2.227 173.560 175.800 -0.022 0.000 1.116 13 F CA -2.317 55.701 58.000 0.030 0.000 0.930 13 F CB 2.363 41.373 39.000 0.017 0.000 1.146 13 F HN 0.406 nan 8.300 nan 0.000 0.447 14 P HA 0.402 nan 4.420 nan 0.000 0.278 14 P C -0.346 176.975 177.300 0.036 0.000 1.266 14 P CA -0.153 62.945 63.100 -0.003 0.000 0.807 14 P CB 1.666 33.356 31.700 -0.017 0.000 1.094 15 G N -0.474 108.314 108.800 -0.020 0.000 3.217 15 G HA2 0.347 4.307 3.960 -0.000 0.000 0.213 15 G HA3 0.347 4.307 3.960 -0.000 0.000 0.213 15 G C -0.644 174.255 174.900 -0.001 0.000 1.294 15 G CA -0.492 44.625 45.100 0.027 0.000 0.987 15 G HN 0.492 nan 8.290 nan 0.000 0.584 16 Q N -0.428 119.384 119.800 0.020 0.000 2.368 16 Q HA 0.365 4.705 4.340 -0.000 0.000 0.331 16 Q C 1.199 177.185 176.000 -0.022 0.000 1.086 16 Q CA 2.337 58.144 55.803 0.007 0.000 1.031 16 Q CB 0.266 29.018 28.738 0.024 0.000 1.125 16 Q HN 1.719 nan 8.270 nan 0.000 0.389 17 G N 1.973 110.761 108.800 -0.020 0.000 2.284 17 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 17 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 17 G C 1.000 175.883 174.900 -0.029 0.000 1.009 17 G CA 0.278 45.359 45.100 -0.031 0.000 0.625 17 G HN 0.586 nan 8.290 nan 0.000 0.501 18 S N 1.686 117.372 115.700 -0.024 0.000 2.522 18 S HA 0.086 4.556 4.470 -0.000 0.000 0.227 18 S C 1.345 175.951 174.600 0.011 0.000 0.986 18 S CA 1.104 59.297 58.200 -0.012 0.000 0.929 18 S CB -0.058 63.136 63.200 -0.010 0.000 0.769 18 S HN 0.915 nan 8.310 nan 0.000 0.529 19 Q N 1.685 121.493 119.800 0.014 0.000 2.432 19 Q HA 0.494 4.834 4.340 -0.000 0.000 0.264 19 Q C -0.613 175.391 176.000 0.005 0.000 1.035 19 Q CA 0.045 55.862 55.803 0.023 0.000 0.908 19 Q CB 0.580 29.331 28.738 0.022 0.000 1.280 19 Q HN 0.131 nan 8.270 nan 0.000 0.455 20 A N 2.302 125.124 122.820 0.003 0.000 2.517 20 A HA 0.469 4.789 4.320 -0.000 0.000 0.297 20 A C -0.910 176.650 177.584 -0.041 0.000 1.050 20 A CA -0.805 51.221 52.037 -0.017 0.000 0.694 20 A CB 1.705 20.698 19.000 -0.011 0.000 1.277 20 A HN 0.509 nan 8.150 nan 0.000 0.400 21 V N 2.245 122.125 119.914 -0.057 0.000 2.540 21 V HA 0.481 4.601 4.120 -0.000 0.000 0.297 21 V C 1.202 177.232 176.094 -0.106 0.000 1.024 21 V CA 1.880 64.124 62.300 -0.093 0.000 1.105 21 V CB 0.004 31.776 31.823 -0.085 0.000 0.938 21 V HN 2.384 nan 8.190 nan 0.000 0.482 25 A N 0.070 123.003 122.820 0.188 0.000 1.873 25 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 25 A C 1.881 179.575 177.584 0.183 0.000 1.193 25 A CA 2.589 54.743 52.037 0.194 0.000 0.629 25 A CB -0.508 18.524 19.000 0.053 0.000 0.826 25 A HN 0.479 nan 8.150 nan 0.000 0.447 26 D N -0.445 120.034 120.400 0.132 0.000 2.104 26 D HA -0.139 4.500 4.640 -0.000 0.000 0.194 26 D C 1.844 178.229 176.300 0.141 0.000 0.994 26 D CA 1.484 55.551 54.000 0.111 0.000 0.830 26 D CB -0.215 40.641 40.800 0.092 0.000 0.959 26 D HN 0.425 nan 8.370 nan 0.000 0.452 27 L N -0.057 121.278 121.223 0.187 0.000 2.046 27 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 27 L C 2.589 179.601 176.870 0.235 0.000 1.077 27 L CA 1.153 56.145 54.840 0.253 0.000 0.747 27 L CB -0.499 41.704 42.059 0.241 0.000 0.896 27 L HN 0.071 nan 8.230 nan 0.000 0.432 28 A N -0.130 122.798 122.820 0.181 0.000 1.978 28 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 28 A C 2.115 179.732 177.584 0.056 0.000 1.170 28 A CA 1.750 53.833 52.037 0.077 0.000 0.636 28 A CB -0.456 18.577 19.000 0.055 0.000 0.810 28 A HN 0.471 nan 8.150 nan 0.000 0.448 29 E N -1.115 119.131 120.200 0.078 0.000 2.204 29 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 29 E C 2.114 178.687 176.600 -0.044 0.000 0.990 29 E CA 1.402 57.818 56.400 0.027 0.000 0.821 29 E CB -0.050 29.670 29.700 0.034 0.000 0.750 29 E HN 0.845 nan 8.360 nan 0.000 0.477 30 Q N -0.682 119.067 119.800 -0.085 0.000 2.396 30 Q HA 0.022 4.362 4.340 -0.000 0.000 0.220 30 Q C -0.533 175.145 176.000 -0.537 0.000 0.900 30 Q CA 0.213 55.816 55.803 -0.334 0.000 0.925 30 Q CB 0.619 29.083 28.738 -0.456 0.000 1.065 30 Q HN 0.175 nan 8.270 nan 0.000 0.535 31 Y N -0.834 119.459 120.300 -0.011 0.000 2.332 31 Y HA 0.482 5.032 4.550 -0.000 0.000 0.326 31 Y C 0.489 176.363 175.900 -0.044 0.000 0.978 31 Y CA -0.470 57.617 58.100 -0.022 0.000 1.205 31 Y CB 1.597 40.051 38.460 -0.008 0.000 1.131 31 Y HN 0.060 nan 8.280 nan 0.000 0.462 32 A N 1.950 124.813 122.820 0.072 0.000 2.019 32 A HA -0.123 4.196 4.320 -0.000 0.000 0.219 32 A C 2.109 179.693 177.584 0.001 0.000 1.164 32 A CA 1.800 53.841 52.037 0.007 0.000 0.644 32 A CB -0.499 18.498 19.000 -0.004 0.000 0.805 32 A HN 0.690 nan 8.150 nan 0.000 0.449 33 V N -0.205 119.735 119.914 0.042 0.000 2.720 33 V HA -0.190 3.930 4.120 -0.000 0.000 0.256 33 V C 2.342 178.429 176.094 -0.012 0.000 1.082 33 V CA 2.042 64.346 62.300 0.007 0.000 1.101 33 V CB -0.377 31.449 31.823 0.005 0.000 0.693 33 V HN 0.379 nan 8.190 nan 0.000 0.479 34 V N 1.462 121.374 119.914 -0.003 0.000 2.244 34 V HA -0.258 3.862 4.120 -0.000 0.000 0.244 34 V C 2.510 178.530 176.094 -0.125 0.000 1.042 34 V CA 2.562 64.850 62.300 -0.020 0.000 1.006 34 V CB -0.939 30.864 31.823 -0.033 0.000 0.641 34 V HN 0.790 nan 8.190 nan 0.000 0.446 35 K N 0.759 120.961 120.400 -0.329 0.000 2.147 35 K HA -0.196 4.124 4.320 -0.000 0.000 0.205 35 K C 1.893 178.411 176.600 -0.137 0.000 1.049 35 K CA 1.617 57.638 56.287 -0.443 0.000 0.936 35 K CB -0.604 31.606 32.500 -0.484 0.000 0.722 35 K HN 0.488 nan 8.250 nan 0.000 0.446 36 Q N 0.399 120.155 119.800 -0.074 0.000 2.084 36 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 36 Q C 1.930 177.936 176.000 0.010 0.000 0.978 36 Q CA 2.061 57.851 55.803 -0.021 0.000 0.844 36 Q CB -0.301 28.424 28.738 -0.021 0.000 0.898 36 Q HN 0.491 nan 8.270 nan 0.000 0.426 37 T N 0.488 115.035 114.554 -0.013 0.000 2.708 37 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 37 T C 1.392 176.124 174.700 0.053 0.000 1.037 37 T CA 1.124 63.180 62.100 -0.074 0.000 1.146 37 T CB -0.328 68.403 68.868 -0.228 0.000 0.865 37 T HN 0.180 nan 8.240 nan 0.000 0.435 38 F N 1.512 121.477 119.950 0.026 0.000 2.216 38 F HA 0.029 4.556 4.527 -0.000 0.000 0.300 38 F C 2.609 178.457 175.800 0.080 0.000 1.085 38 F CA 0.753 58.812 58.000 0.099 0.000 1.326 38 F CB -0.516 38.551 39.000 0.111 0.000 1.027 38 F HN 0.124 nan 8.300 nan 0.000 0.497 39 A N -0.045 122.886 122.820 0.186 0.000 1.902 39 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 39 A C 2.096 179.735 177.584 0.093 0.000 1.181 39 A CA 1.763 53.868 52.037 0.114 0.000 0.623 39 A CB -0.721 18.317 19.000 0.064 0.000 0.818 39 A HN 0.412 nan 8.150 nan 0.000 0.443 40 E N -0.260 120.012 120.200 0.120 0.000 2.058 40 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 40 E C 2.338 178.972 176.600 0.057 0.000 0.997 40 E CA 1.044 57.522 56.400 0.130 0.000 0.801 40 E CB -0.303 29.554 29.700 0.262 0.000 0.746 40 E HN 0.625 nan 8.360 nan 0.000 0.450 41 A N 0.930 123.789 122.820 0.066 0.000 1.902 41 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 41 A C 2.351 179.854 177.584 -0.134 0.000 1.181 41 A CA 1.692 53.653 52.037 -0.127 0.000 0.623 41 A CB -0.463 18.470 19.000 -0.113 0.000 0.818 41 A HN 0.124 nan 8.150 nan 0.000 0.443 42 S N -0.210 115.454 115.700 -0.059 0.000 2.382 42 S HA -0.174 4.296 4.470 -0.000 0.000 0.228 42 S C 1.785 176.331 174.600 -0.090 0.000 1.027 42 S CA 1.494 59.627 58.200 -0.111 0.000 0.991 42 S CB -0.332 62.868 63.200 -0.000 0.000 0.823 42 S HN 0.705 nan 8.310 nan 0.000 0.469 43 E N 0.558 120.735 120.200 -0.038 0.000 2.085 43 E HA -0.135 4.214 4.350 -0.000 0.000 0.194 43 E C 2.075 178.649 176.600 -0.045 0.000 0.994 43 E CA 1.348 57.734 56.400 -0.023 0.000 0.801 43 E CB -0.245 29.453 29.700 -0.003 0.000 0.743 43 E HN 0.294 nan 8.360 nan 0.000 0.453 44 V N 1.149 121.015 119.914 -0.080 0.000 2.307 44 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 44 V C 2.250 178.295 176.094 -0.082 0.000 1.045 44 V CA 1.476 63.722 62.300 -0.090 0.000 1.024 44 V CB -0.368 31.366 31.823 -0.149 0.000 0.651 44 V HN 0.242 nan 8.190 nan 0.000 0.449 45 L N 0.137 121.274 121.223 -0.144 0.000 2.240 45 L HA 0.182 4.522 4.340 -0.000 0.000 0.211 45 L C 1.891 178.737 176.870 -0.039 0.000 1.106 45 L CA 1.149 55.895 54.840 -0.158 0.000 0.793 45 L CB -0.609 41.147 42.059 -0.505 0.000 0.927 45 L HN 0.588 nan 8.230 nan 0.000 0.446 46 G N -0.703 108.070 108.800 -0.045 0.000 2.141 46 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.242 46 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.242 46 G C -0.015 174.990 174.900 0.176 0.000 0.982 46 G CA 0.307 45.450 45.100 0.071 0.000 0.662 46 G HN 0.474 nan 8.290 nan 0.000 0.527 47 Y N -2.186 118.150 120.300 0.059 0.000 2.655 47 Y HA 0.740 5.290 4.550 -0.000 0.000 0.336 47 Y C -0.776 175.175 175.900 0.085 0.000 1.154 47 Y CA -1.793 56.345 58.100 0.064 0.000 1.055 47 Y CB 0.838 39.332 38.460 0.057 0.000 1.295 47 Y HN -0.023 nan 8.280 nan 0.000 0.465 48 D N 2.048 122.612 120.400 0.274 0.000 2.402 48 D HA 0.073 4.713 4.640 -0.000 0.000 0.235 48 D C 0.450 176.914 176.300 0.272 0.000 1.226 48 D CA 0.036 54.157 54.000 0.203 0.000 0.918 48 D CB 1.215 42.129 40.800 0.189 0.000 1.043 48 D HN 0.737 nan 8.370 nan 0.000 0.506 49 L N 5.928 127.260 121.223 0.181 0.000 2.093 49 L HA 0.004 4.343 4.340 -0.000 0.000 0.208 49 L C 1.891 178.991 176.870 0.382 0.000 1.085 49 L CA 1.387 56.402 54.840 0.291 0.000 0.755 49 L CB -0.531 41.669 42.059 0.235 0.000 0.904 49 L HN 0.591 nan 8.230 nan 0.000 0.435 50 W N 0.080 121.471 121.300 0.152 0.000 2.358 50 W HA -0.254 4.405 4.660 -0.000 0.000 0.303 50 W C 2.175 178.651 176.519 -0.071 0.000 1.208 50 W CA 1.580 58.857 57.345 -0.114 0.000 1.274 50 W CB -0.070 29.314 29.460 -0.127 0.000 1.138 50 W HN 0.336 nan 8.180 nan 0.000 0.515 51 A N 0.776 123.616 122.820 0.033 0.000 1.902 51 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 51 A C 1.894 179.418 177.584 -0.099 0.000 1.181 51 A CA 1.755 53.748 52.037 -0.072 0.000 0.623 51 A CB -1.194 17.833 19.000 0.046 0.000 0.818 51 A HN 0.359 nan 8.150 nan 0.000 0.443 52 L N -0.046 121.182 121.223 0.008 0.000 2.046 52 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 52 L C 2.343 179.162 176.870 -0.085 0.000 1.077 52 L CA 1.993 56.831 54.840 -0.002 0.000 0.747 52 L CB -0.577 41.547 42.059 0.107 0.000 0.896 52 L HN 0.142 nan 8.230 nan 0.000 0.432 53 V N -0.419 119.417 119.914 -0.130 0.000 2.427 53 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 53 V C 2.597 178.472 176.094 -0.364 0.000 1.051 53 V CA 1.596 63.767 62.300 -0.214 0.000 1.048 53 V CB -0.602 31.088 31.823 -0.222 0.000 0.666 53 V HN 0.528 nan 8.190 nan 0.000 0.456 54 Q N -0.685 118.789 119.800 -0.544 0.000 2.212 54 Q HA -0.070 4.270 4.340 -0.000 0.000 0.199 54 Q C 1.562 177.394 176.000 -0.281 0.000 0.950 54 Q CA 1.163 56.657 55.803 -0.514 0.000 0.863 54 Q CB -0.112 28.200 28.738 -0.710 0.000 0.944 54 Q HN 0.630 nan 8.270 nan 0.000 0.465 55 D N -1.130 119.141 120.400 -0.215 0.000 2.455 55 D HA 0.234 4.874 4.640 -0.000 0.000 0.228 55 D C 0.964 177.205 176.300 -0.099 0.000 1.070 55 D CA 1.034 54.955 54.000 -0.133 0.000 0.881 55 D CB 1.091 41.829 40.800 -0.102 0.000 1.087 55 D HN 0.213 nan 8.370 nan 0.000 0.498 56 G N 1.268 110.009 108.800 -0.099 0.000 2.587 56 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.212 56 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.212 56 G C -2.580 172.281 174.900 -0.065 0.000 1.327 56 G CA -0.956 44.098 45.100 -0.075 0.000 0.898 56 G HN 0.018 nan 8.290 nan 0.000 0.551 57 P HA 0.379 nan 4.420 nan 0.000 0.268 57 P C 1.318 178.582 177.300 -0.061 0.000 1.205 57 P CA -0.133 62.933 63.100 -0.056 0.000 0.771 57 P CB 1.019 32.688 31.700 -0.051 0.000 0.858 58 V N 2.689 122.571 119.914 -0.054 0.000 2.324 58 V HA -0.281 3.839 4.120 -0.000 0.000 0.250 58 V C 1.949 178.012 176.094 -0.052 0.000 1.060 58 V CA 2.092 64.361 62.300 -0.051 0.000 1.042 58 V CB -1.104 30.693 31.823 -0.042 0.000 0.650 58 V HN 0.587 nan 8.190 nan 0.000 0.450 59 E N -0.123 120.049 120.200 -0.047 0.000 2.153 59 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 59 E C 1.976 178.540 176.600 -0.061 0.000 0.988 59 E CA 1.373 57.747 56.400 -0.043 0.000 0.811 59 E CB -0.267 29.414 29.700 -0.031 0.000 0.746 59 E HN 0.631 nan 8.360 nan 0.000 0.466 60 D N 0.066 120.418 120.400 -0.080 0.000 2.123 60 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 60 D C 1.967 178.169 176.300 -0.164 0.000 0.976 60 D CA 0.585 54.508 54.000 -0.129 0.000 0.831 60 D CB -0.067 40.650 40.800 -0.139 0.000 0.974 60 D HN 0.098 nan 8.370 nan 0.000 0.469 61 L N 1.737 122.893 121.223 -0.113 0.000 2.131 61 L HA -0.112 4.227 4.340 -0.000 0.000 0.210 61 L C 1.345 178.161 176.870 -0.092 0.000 1.092 61 L CA 1.539 56.324 54.840 -0.092 0.000 0.759 61 L CB -0.507 41.518 42.059 -0.056 0.000 0.903 61 L HN -0.121 nan 8.230 nan 0.000 0.435 62 N N -0.589 118.064 118.700 -0.078 0.000 2.515 62 N HA -0.037 4.703 4.740 -0.000 0.000 0.185 62 N C 0.078 175.550 175.510 -0.064 0.000 1.109 62 N CA 0.282 53.297 53.050 -0.058 0.000 0.903 62 N CB -0.162 38.302 38.487 -0.039 0.000 0.969 62 N HN 0.457 nan 8.380 nan 0.000 0.450 63 Q N 0.165 119.898 119.800 -0.112 0.000 2.297 63 Q HA 0.026 4.366 4.340 -0.000 0.000 0.267 63 Q C 1.184 177.108 176.000 -0.127 0.000 1.006 63 Q CA 0.191 55.937 55.803 -0.095 0.000 0.896 63 Q CB 1.069 29.714 28.738 -0.156 0.000 1.186 63 Q HN 0.058 nan 8.270 nan 0.000 0.392 64 T N 2.325 116.885 114.554 0.011 0.000 2.803 64 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 64 T C 1.342 176.062 174.700 0.033 0.000 1.052 64 T CA 1.673 63.786 62.100 0.023 0.000 1.136 64 T CB -0.191 68.710 68.868 0.055 0.000 0.864 64 T HN 0.605 nan 8.240 nan 0.000 0.467 65 F N 0.375 120.322 119.950 -0.006 0.000 2.546 65 F HA 0.247 4.774 4.527 -0.000 0.000 0.298 65 F C 2.048 177.870 175.800 0.037 0.000 1.120 65 F CA 0.273 58.274 58.000 0.001 0.000 1.456 65 F CB -0.278 38.721 39.000 -0.001 0.000 1.088 65 F HN 0.021 nan 8.300 nan 0.000 0.572 66 R N 0.039 120.205 120.500 -0.557 0.000 2.167 66 R HA 0.100 4.440 4.340 -0.000 0.000 0.201 66 R C 1.965 178.203 176.300 -0.104 0.000 1.024 66 R CA 1.047 56.961 56.100 -0.311 0.000 1.053 66 R CB -0.617 29.417 30.300 -0.443 0.000 0.987 66 R HN 0.224 nan 8.270 nan 0.000 0.493 67 T N 1.909 116.397 114.554 -0.109 0.000 2.746 67 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 67 T C 1.826 176.522 174.700 -0.008 0.000 1.039 67 T CA 1.297 63.376 62.100 -0.036 0.000 1.142 67 T CB -0.111 68.738 68.868 -0.032 0.000 0.866 67 T HN 0.286 nan 8.240 nan 0.000 0.444 68 Q N 0.510 120.296 119.800 -0.023 0.000 2.030 68 Q HA -0.079 4.261 4.340 -0.000 0.000 0.204 68 Q C -0.382 175.597 176.000 -0.034 0.000 0.986 68 Q CA 1.497 57.280 55.803 -0.033 0.000 0.843 68 Q CB -1.105 27.593 28.738 -0.067 0.000 0.904 68 Q HN 0.462 nan 8.270 nan 0.000 0.420 69 P HA -0.107 nan 4.420 nan 0.000 0.219 69 P C 0.840 178.137 177.300 -0.004 0.000 1.150 69 P CA 1.690 64.762 63.100 -0.047 0.000 0.814 69 P CB -0.024 31.645 31.700 -0.052 0.000 0.787 70 A N 0.383 123.240 122.820 0.063 0.000 1.877 70 A HA -0.142 4.177 4.320 -0.000 0.000 0.216 70 A C 2.409 180.086 177.584 0.156 0.000 1.186 70 A CA 1.434 53.571 52.037 0.167 0.000 0.620 70 A CB -1.619 17.487 19.000 0.177 0.000 0.822 70 A HN 0.126 nan 8.150 nan 0.000 0.443 71 L N -1.302 119.979 121.223 0.097 0.000 2.093 71 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 71 L C 2.571 179.486 176.870 0.075 0.000 1.085 71 L CA 1.023 55.922 54.840 0.100 0.000 0.755 71 L CB -0.447 41.654 42.059 0.071 0.000 0.904 71 L HN 0.455 nan 8.230 nan 0.000 0.435 72 L N 0.076 121.318 121.223 0.031 0.000 1.994 72 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 72 L C 2.694 179.598 176.870 0.056 0.000 1.071 72 L CA 1.948 56.802 54.840 0.024 0.000 0.745 72 L CB -0.489 41.572 42.059 0.004 0.000 0.892 72 L HN 0.166 nan 8.230 nan 0.000 0.431 73 A N -0.571 122.243 122.820 -0.010 0.000 1.908 73 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 73 A C 2.443 179.856 177.584 -0.286 0.000 1.181 73 A CA 1.923 53.821 52.037 -0.232 0.000 0.627 73 A CB -1.227 17.298 19.000 -0.793 0.000 0.818 73 A HN 0.587 nan 8.150 nan 0.000 0.445 74 A N -0.638 122.185 122.820 0.005 0.000 1.883 74 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 74 A C 2.482 180.191 177.584 0.209 0.000 1.186 74 A CA 2.263 54.481 52.037 0.302 0.000 0.624 74 A CB -0.969 18.255 19.000 0.373 0.000 0.822 74 A HN 0.462 nan 8.150 nan 0.000 0.444 75 S N -0.674 115.124 115.700 0.164 0.000 2.368 75 S HA -0.098 4.372 4.470 -0.000 0.000 0.224 75 S C 1.890 176.595 174.600 0.175 0.000 1.029 75 S CA 1.317 59.653 58.200 0.227 0.000 0.988 75 S CB -0.391 62.955 63.200 0.244 0.000 0.838 75 S HN 0.330 nan 8.310 nan 0.000 0.462 76 V N 2.057 121.974 119.914 0.006 0.000 2.407 76 V HA -0.180 3.939 4.120 -0.000 0.000 0.248 76 V C 2.613 178.700 176.094 -0.012 0.000 1.055 76 V CA 1.597 63.851 62.300 -0.078 0.000 1.049 76 V CB -1.192 30.428 31.823 -0.338 0.000 0.662 76 V HN 0.524 nan 8.190 nan 0.000 0.455 77 A N 0.168 122.970 122.820 -0.031 0.000 1.883 77 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 77 A C 2.162 179.808 177.584 0.103 0.000 1.186 77 A CA 2.083 54.138 52.037 0.030 0.000 0.624 77 A CB -0.548 18.542 19.000 0.150 0.000 0.822 77 A HN 0.522 nan 8.150 nan 0.000 0.444 78 I N -1.790 118.884 120.570 0.173 0.000 2.252 78 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 78 I C 2.505 178.757 176.117 0.225 0.000 1.102 78 I CA 1.259 62.667 61.300 0.180 0.000 1.385 78 I CB -0.384 37.741 38.000 0.208 0.000 1.064 78 I HN 0.716 nan 8.210 nan 0.000 0.414 79 W N 2.717 124.074 121.300 0.095 0.000 2.335 79 W HA -0.241 4.419 4.660 -0.000 0.000 0.311 79 W C 2.529 179.107 176.519 0.098 0.000 1.213 79 W CA 1.558 58.967 57.345 0.106 0.000 1.274 79 W CB -0.249 29.260 29.460 0.082 0.000 1.148 79 W HN 0.083 nan 8.180 nan 0.000 0.498 80 R N -0.159 120.416 120.500 0.125 0.000 2.096 80 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 80 R C 2.095 178.340 176.300 -0.092 0.000 1.127 80 R CA 1.766 57.854 56.100 -0.021 0.000 0.968 80 R CB -0.758 29.535 30.300 -0.012 0.000 0.861 80 R HN 0.100 nan 8.270 nan 0.000 0.440 81 V N 0.212 120.067 119.914 -0.099 0.000 2.343 81 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 81 V C 2.014 177.980 176.094 -0.212 0.000 1.051 81 V CA 1.464 63.606 62.300 -0.264 0.000 1.036 81 V CB -0.614 30.945 31.823 -0.440 0.000 0.654 81 V HN 0.548 nan 8.190 nan 0.000 0.451 82 W N 0.734 121.846 121.300 -0.313 0.000 2.338 82 W HA -0.212 4.448 4.660 -0.000 0.000 0.304 82 W C 2.426 178.735 176.519 -0.351 0.000 1.212 82 W CA 2.010 59.164 57.345 -0.317 0.000 1.264 82 W CB -0.188 29.067 29.460 -0.342 0.000 1.142 82 W HN 0.306 nan 8.180 nan 0.000 0.512 83 Q N -0.006 119.674 119.800 -0.201 0.000 2.123 83 Q HA -0.236 4.104 4.340 -0.000 0.000 0.199 83 Q C 2.093 177.991 176.000 -0.170 0.000 0.966 83 Q CA 1.714 57.378 55.803 -0.232 0.000 0.845 83 Q CB -0.971 27.594 28.738 -0.289 0.000 0.907 83 Q HN 0.550 nan 8.270 nan 0.000 0.439 84 Q N 0.443 120.153 119.800 -0.151 0.000 2.135 84 Q HA -0.110 4.230 4.340 -0.000 0.000 0.204 84 Q C 1.699 177.629 176.000 -0.116 0.000 0.981 84 Q CA 0.893 56.634 55.803 -0.103 0.000 0.856 84 Q CB 0.027 28.723 28.738 -0.070 0.000 0.902 84 Q HN 0.331 nan 8.270 nan 0.000 0.425 85 L N -0.398 120.713 121.223 -0.187 0.000 2.599 85 L HA 0.153 4.493 4.340 -0.000 0.000 0.230 85 L C 1.179 177.910 176.870 -0.231 0.000 1.141 85 L CA 0.345 55.063 54.840 -0.202 0.000 0.877 85 L CB -0.169 41.724 42.059 -0.276 0.000 1.009 85 L HN 0.490 nan 8.230 nan 0.000 0.447 86 G N 0.581 109.251 108.800 -0.217 0.000 2.225 86 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.267 86 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.267 86 G C 0.082 174.843 174.900 -0.232 0.000 1.024 86 G CA -0.181 44.813 45.100 -0.176 0.000 0.784 86 G HN 0.118 nan 8.290 nan 0.000 0.507 87 L N 0.428 121.387 121.223 -0.439 0.000 2.461 87 L HA 0.328 4.668 4.340 -0.000 0.000 0.272 87 L C 1.211 177.983 176.870 -0.164 0.000 1.197 87 L CA -0.330 54.168 54.840 -0.570 0.000 0.836 87 L CB 0.472 41.627 42.059 -1.508 0.000 1.105 87 L HN 0.474 nan 8.230 nan 0.000 0.477 88 E N 1.710 121.924 120.200 0.022 0.000 2.508 88 E HA -0.093 4.257 4.350 -0.000 0.000 0.266 88 E C -0.560 176.372 176.600 0.553 0.000 1.010 88 E CA -0.277 56.281 56.400 0.265 0.000 0.955 88 E CB 0.547 30.434 29.700 0.312 0.000 0.946 88 E HN 0.356 nan 8.360 nan 0.000 0.454 89 Q N 3.840 123.847 119.800 0.346 0.000 2.293 89 Q HA 0.267 4.607 4.340 -0.000 0.000 0.251 89 Q C -2.055 173.937 176.000 -0.013 0.000 0.930 89 Q CA -1.883 54.071 55.803 0.253 0.000 0.893 89 Q CB 0.884 29.706 28.738 0.140 0.000 1.215 89 Q HN 0.461 nan 8.270 nan 0.000 0.425 90 P HA 0.079 nan 4.420 nan 0.000 0.274 90 P C -0.281 176.763 177.300 -0.425 0.000 1.231 90 P CA 0.032 62.614 63.100 -0.863 0.000 0.790 90 P CB 0.807 32.239 31.700 -0.447 0.000 0.951 91 A N 2.508 125.054 122.820 -0.458 0.000 1.969 91 A HA 0.085 4.405 4.320 -0.000 0.000 0.218 91 A C 0.989 178.492 177.584 -0.135 0.000 1.169 91 A CA 1.568 53.476 52.037 -0.216 0.000 0.635 91 A CB -0.409 18.484 19.000 -0.178 0.000 0.810 91 A HN 0.495 nan 8.150 nan 0.000 0.445 92 V N -1.246 118.581 119.914 -0.146 0.000 3.225 92 V HA 0.520 4.640 4.120 -0.000 0.000 0.293 92 V C -1.964 174.084 176.094 -0.077 0.000 1.405 92 V CA -0.940 61.307 62.300 -0.089 0.000 1.038 92 V CB 2.058 33.831 31.823 -0.083 0.000 1.123 92 V HN 0.294 nan 8.190 nan 0.000 0.447 93 L N 4.071 125.274 121.223 -0.033 0.000 2.323 93 L HA 1.071 5.411 4.340 -0.000 0.000 0.265 93 L C -0.150 176.757 176.870 0.062 0.000 1.012 93 L CA -0.386 54.469 54.840 0.024 0.000 0.820 93 L CB 1.981 44.079 42.059 0.065 0.000 1.334 93 L HN 0.983 nan 8.230 nan 0.000 0.427 94 A N 0.540 123.459 122.820 0.164 0.000 2.601 94 A HA 0.913 5.233 4.320 -0.000 0.000 0.291 94 A C -1.013 176.848 177.584 0.461 0.000 1.075 94 A CA -0.068 52.117 52.037 0.246 0.000 0.671 94 A CB 1.831 20.916 19.000 0.142 0.000 1.277 94 A HN 0.820 nan 8.150 nan 0.000 0.417 95 G N -0.475 108.613 108.800 0.480 0.000 2.704 95 G HA2 0.536 4.496 3.960 -0.000 0.000 0.293 95 G HA3 0.536 4.496 3.960 -0.000 0.000 0.293 95 G C -1.642 173.373 174.900 0.192 0.000 1.421 95 G CA -0.470 44.852 45.100 0.370 0.000 0.870 95 G HN 0.887 nan 8.290 nan 0.000 0.492 96 H N 1.361 120.295 119.070 -0.227 0.000 2.761 96 H HA 0.470 5.026 4.556 -0.000 0.000 0.284 96 H C 0.986 176.269 175.328 -0.077 0.000 1.105 96 H CA 0.947 56.791 56.048 -0.339 0.000 1.352 96 H CB 0.529 29.852 29.762 -0.732 0.000 1.423 96 H HN 0.675 nan 8.280 nan 0.000 0.464 97 S N 3.067 118.754 115.700 -0.022 0.000 4.155 97 S HA -0.302 4.168 4.470 -0.000 0.000 0.576 97 S C 1.779 176.533 174.600 0.257 0.000 1.870 97 S CA 0.880 59.180 58.200 0.167 0.000 4.248 97 S CB -1.174 62.208 63.200 0.302 0.000 0.215 97 S HN 0.593 nan 8.310 nan 0.000 0.460 98 L N 2.871 124.225 121.223 0.218 0.000 2.081 98 L HA -0.081 4.259 4.340 -0.000 0.000 0.212 98 L C 2.414 179.415 176.870 0.218 0.000 1.080 98 L CA 2.990 57.937 54.840 0.179 0.000 0.754 98 L CB -2.131 39.965 42.059 0.063 0.000 0.893 98 L HN 0.802 nan 8.230 nan 0.000 0.433 99 G N -0.383 108.518 108.800 0.167 0.000 2.485 99 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.221 99 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.221 99 G C 1.446 176.431 174.900 0.141 0.000 1.115 99 G CA 0.896 46.096 45.100 0.166 0.000 0.751 99 G HN 0.631 nan 8.290 nan 0.000 0.567 100 E N -0.630 119.663 120.200 0.154 0.000 2.110 100 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 100 E C 1.994 178.543 176.600 -0.085 0.000 0.988 100 E CA 0.762 57.188 56.400 0.044 0.000 0.804 100 E CB -0.235 29.467 29.700 0.004 0.000 0.745 100 E HN 0.661 nan 8.360 nan 0.000 0.458 101 Y N 0.381 120.641 120.300 -0.066 0.000 2.181 101 Y HA -0.179 4.370 4.550 -0.000 0.000 0.288 101 Y C 2.775 178.534 175.900 -0.235 0.000 1.146 101 Y CA 1.288 59.318 58.100 -0.118 0.000 1.164 101 Y CB -0.219 38.200 38.460 -0.068 0.000 0.982 101 Y HN 0.038 nan 8.280 nan 0.000 0.515 102 S N 0.090 115.702 115.700 -0.146 0.000 2.359 102 S HA -0.295 4.175 4.470 -0.000 0.000 0.224 102 S C 2.346 176.411 174.600 -0.892 0.000 1.035 102 S CA 1.151 59.043 58.200 -0.513 0.000 1.018 102 S CB -0.786 62.041 63.200 -0.623 0.000 0.876 102 S HN 0.541 nan 8.310 nan 0.000 0.448 103 A N 1.481 123.857 122.820 -0.740 0.000 1.908 103 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 103 A C 2.150 179.496 177.584 -0.396 0.000 1.181 103 A CA 1.306 53.051 52.037 -0.486 0.000 0.627 103 A CB -0.787 18.208 19.000 -0.009 0.000 0.818 103 A HN 0.460 nan 8.150 nan 0.000 0.445 104 L N -0.650 120.378 121.223 -0.325 0.000 2.093 104 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 104 L C 2.514 179.184 176.870 -0.332 0.000 1.085 104 L CA 0.911 55.564 54.840 -0.311 0.000 0.755 104 L CB -0.545 41.309 42.059 -0.342 0.000 0.904 104 L HN 0.250 nan 8.230 nan 0.000 0.435 105 V N -0.916 118.800 119.914 -0.329 0.000 2.295 105 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 105 V C 2.561 178.444 176.094 -0.351 0.000 1.049 105 V CA 1.877 64.017 62.300 -0.267 0.000 1.024 105 V CB -0.512 31.220 31.823 -0.152 0.000 0.648 105 V HN 0.555 nan 8.190 nan 0.000 0.447 106 C N 0.483 119.416 119.300 -0.612 0.000 2.422 106 C HA -0.032 4.427 4.460 -0.000 0.000 0.279 106 C C 2.796 177.429 174.990 -0.594 0.000 1.305 106 C CA 0.652 59.062 59.018 -1.014 0.000 1.757 106 C CB -1.419 25.201 27.740 -1.868 0.000 1.962 106 C HN 0.607 nan 8.230 nan 0.000 0.499 107 A N -0.447 122.135 122.820 -0.397 0.000 2.238 107 A HA 0.430 4.750 4.320 -0.000 0.000 0.208 107 A C 1.778 179.293 177.584 -0.114 0.000 1.177 107 A CA 1.118 53.040 52.037 -0.191 0.000 0.804 107 A CB -0.760 18.139 19.000 -0.168 0.000 0.823 107 A HN 1.212 nan 8.150 nan 0.000 0.482 108 G N -1.696 107.026 108.800 -0.129 0.000 2.143 108 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.248 108 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.248 108 G C 0.843 175.677 174.900 -0.109 0.000 0.991 108 G CA 0.523 45.577 45.100 -0.078 0.000 0.689 108 G HN 0.618 nan 8.290 nan 0.000 0.522 109 V N -0.108 119.695 119.914 -0.186 0.000 2.446 109 V HA 0.251 4.371 4.120 -0.000 0.000 0.244 109 V C 1.512 177.373 176.094 -0.388 0.000 1.039 109 V CA 1.817 63.968 62.300 -0.248 0.000 1.045 109 V CB -0.081 31.555 31.823 -0.311 0.000 0.681 109 V HN 0.494 nan 8.190 nan 0.000 0.459 110 I N 0.444 120.759 120.570 -0.424 0.000 2.474 110 I HA 0.348 4.518 4.170 -0.000 0.000 0.294 110 I C -0.540 175.477 176.117 -0.167 0.000 1.005 110 I CA -0.705 60.346 61.300 -0.415 0.000 1.113 110 I CB 1.793 39.480 38.000 -0.520 0.000 1.289 110 I HN 0.061 nan 8.210 nan 0.000 0.436 111 D N 3.282 123.631 120.400 -0.084 0.000 2.455 111 D HA -0.060 4.580 4.640 -0.000 0.000 0.241 111 D C 0.807 177.121 176.300 0.023 0.000 1.138 111 D CA 0.145 54.142 54.000 -0.005 0.000 0.877 111 D CB 0.795 41.599 40.800 0.008 0.000 1.187 111 D HN 0.409 nan 8.370 nan 0.000 0.451 112 F N 3.959 123.862 119.950 -0.078 0.000 2.069 112 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 112 F C 1.811 177.569 175.800 -0.070 0.000 1.113 112 F CA 1.595 59.544 58.000 -0.085 0.000 1.214 112 F CB -0.084 38.870 39.000 -0.077 0.000 0.978 112 F HN 0.421 nan 8.300 nan 0.000 0.474 113 K N -0.251 120.012 120.400 -0.228 0.000 2.097 113 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 113 K C 2.117 178.573 176.600 -0.240 0.000 1.049 113 K CA 1.746 57.837 56.287 -0.326 0.000 0.933 113 K CB -0.308 32.123 32.500 -0.114 0.000 0.717 113 K HN 0.482 nan 8.250 nan 0.000 0.442 114 Q N -0.009 119.713 119.800 -0.130 0.000 2.123 114 Q HA -0.074 4.266 4.340 -0.000 0.000 0.199 114 Q C 2.184 178.132 176.000 -0.086 0.000 0.966 114 Q CA 1.170 56.928 55.803 -0.074 0.000 0.845 114 Q CB -0.080 28.652 28.738 -0.010 0.000 0.907 114 Q HN 0.327 nan 8.270 nan 0.000 0.439 115 A N 1.087 123.832 122.820 -0.125 0.000 1.933 115 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 115 A C 1.993 179.472 177.584 -0.174 0.000 1.175 115 A CA 0.970 52.949 52.037 -0.096 0.000 0.628 115 A CB -0.443 18.513 19.000 -0.073 0.000 0.814 115 A HN 0.241 nan 8.150 nan 0.000 0.444 116 I N -0.040 120.325 120.570 -0.342 0.000 2.179 116 I HA -0.223 3.946 4.170 -0.000 0.000 0.242 116 I C 2.425 178.430 176.117 -0.187 0.000 1.088 116 I CA 1.925 63.023 61.300 -0.338 0.000 1.357 116 I CB -0.994 36.689 38.000 -0.529 0.000 1.051 116 I HN 0.455 nan 8.210 nan 0.000 0.409 117 K N 0.746 121.055 120.400 -0.152 0.000 2.057 117 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 117 K C 2.216 178.789 176.600 -0.045 0.000 1.049 117 K CA 1.264 57.505 56.287 -0.076 0.000 0.931 117 K CB -0.135 32.329 32.500 -0.059 0.000 0.714 117 K HN 0.098 nan 8.250 nan 0.000 0.440 118 L N 1.020 122.218 121.223 -0.042 0.000 2.046 118 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 118 L C 2.135 178.956 176.870 -0.081 0.000 1.077 118 L CA 1.650 56.484 54.840 -0.010 0.000 0.747 118 L CB -0.416 41.688 42.059 0.074 0.000 0.896 118 L HN 0.179 nan 8.230 nan 0.000 0.432 119 V N -3.188 116.632 119.914 -0.155 0.000 2.719 119 V HA -0.135 3.985 4.120 -0.000 0.000 0.252 119 V C 2.300 178.330 176.094 -0.106 0.000 1.065 119 V CA 1.540 63.691 62.300 -0.248 0.000 1.086 119 V CB -0.948 30.678 31.823 -0.328 0.000 0.700 119 V HN 0.632 nan 8.190 nan 0.000 0.467 120 E N 0.447 120.624 120.200 -0.038 0.000 2.058 120 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 120 E C 2.110 178.752 176.600 0.071 0.000 0.997 120 E CA 1.856 58.297 56.400 0.069 0.000 0.801 120 E CB -0.202 29.558 29.700 0.099 0.000 0.746 120 E HN 0.569 nan 8.360 nan 0.000 0.450 121 L N 1.616 122.848 121.223 0.016 0.000 2.046 121 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 121 L C 2.534 179.400 176.870 -0.007 0.000 1.077 121 L CA 1.956 56.797 54.840 0.002 0.000 0.747 121 L CB -0.609 41.449 42.059 -0.002 0.000 0.896 121 L HN 0.062 nan 8.230 nan 0.000 0.432 122 R N -0.698 119.781 120.500 -0.035 0.000 2.083 122 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 122 R C 2.178 178.465 176.300 -0.022 0.000 1.137 122 R CA 1.599 57.669 56.100 -0.049 0.000 0.951 122 R CB -0.870 29.341 30.300 -0.149 0.000 0.851 122 R HN 0.537 nan 8.270 nan 0.000 0.434 123 G N 0.133 108.937 108.800 0.007 0.000 2.418 123 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 123 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 123 G C 1.252 176.204 174.900 0.087 0.000 1.158 123 G CA 0.670 45.814 45.100 0.073 0.000 0.771 123 G HN 0.429 nan 8.290 nan 0.000 0.545 124 Q N -0.280 119.551 119.800 0.052 0.000 2.050 124 Q HA 0.069 4.409 4.340 -0.000 0.000 0.202 124 Q C 1.352 177.324 176.000 -0.046 0.000 0.980 124 Q CA 0.268 56.034 55.803 -0.061 0.000 0.840 124 Q CB -0.245 28.415 28.738 -0.130 0.000 0.898 124 Q HN 0.387 nan 8.270 nan 0.000 0.424 128 Q N -0.823 118.963 119.800 -0.024 0.000 2.282 128 Q HA 0.519 4.859 4.340 -0.000 0.000 0.206 128 Q C 1.212 177.200 176.000 -0.021 0.000 0.878 128 Q CA 0.558 56.344 55.803 -0.029 0.000 0.944 128 Q CB 0.617 29.328 28.738 -0.045 0.000 1.100 128 Q HN 0.246 nan 8.270 nan 0.000 0.509 129 A N 1.520 124.330 122.820 -0.015 0.000 1.865 129 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 129 A C 1.240 178.817 177.584 -0.012 0.000 1.191 129 A CA 1.678 53.707 52.037 -0.013 0.000 0.623 129 A CB -0.542 18.452 19.000 -0.009 0.000 0.826 129 A HN 0.519 nan 8.150 nan 0.000 0.444 130 V N -4.789 115.120 119.914 -0.008 0.000 2.914 130 V HA 0.668 4.788 4.120 -0.000 0.000 0.314 130 V C -3.240 172.851 176.094 -0.005 0.000 1.084 130 V CA -2.947 59.349 62.300 -0.006 0.000 0.963 130 V CB 1.369 33.191 31.823 -0.001 0.000 1.025 130 V HN 0.109 nan 8.190 nan 0.000 0.432 131 P HA 0.331 nan 4.420 nan 0.000 0.268 131 P C 0.036 177.336 177.300 0.001 0.000 1.204 131 P CA 0.421 63.519 63.100 -0.004 0.000 0.768 131 P CB 0.456 32.153 31.700 -0.004 0.000 0.842 132 A N 3.131 125.952 122.820 0.002 0.000 2.531 132 A HA 0.399 4.719 4.320 -0.000 0.000 0.236 132 A C 1.605 179.194 177.584 0.008 0.000 1.062 132 A CA 0.801 52.842 52.037 0.006 0.000 0.760 132 A CB -1.189 17.815 19.000 0.006 0.000 0.995 132 A HN 0.897 nan 8.150 nan 0.000 0.501 133 G N 0.928 109.736 108.800 0.013 0.000 2.199 133 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.254 133 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.254 133 G C 1.027 175.936 174.900 0.016 0.000 0.982 133 G CA 1.356 46.465 45.100 0.015 0.000 0.632 133 G HN 2.051 nan 8.290 nan 0.000 0.529 134 T N -1.626 112.935 114.554 0.012 0.000 3.051 134 T HA 0.508 4.858 4.350 -0.000 0.000 0.255 134 T C 1.362 176.070 174.700 0.014 0.000 1.085 134 T CA 1.357 63.463 62.100 0.010 0.000 1.109 134 T CB 0.674 69.545 68.868 0.005 0.000 0.921 134 T HN 1.433 nan 8.240 nan 0.000 0.488 135 G N 0.193 109.005 108.800 0.019 0.000 2.471 135 G HA2 0.743 4.703 3.960 -0.000 0.000 0.332 135 G HA3 0.743 4.703 3.960 -0.000 0.000 0.332 135 G C -0.856 174.069 174.900 0.042 0.000 1.176 135 G CA -0.483 44.633 45.100 0.026 0.000 0.949 135 G HN 0.692 nan 8.290 nan 0.000 0.488 139 A N 4.499 127.365 122.820 0.077 0.000 2.276 139 A HA 0.769 5.089 4.320 -0.000 0.000 0.300 139 A C -0.942 176.685 177.584 0.072 0.000 1.235 139 A CA -0.405 51.661 52.037 0.048 0.000 0.867 139 A CB 0.040 19.041 19.000 0.002 0.000 1.137 139 A HN 0.434 nan 8.150 nan 0.000 0.527 140 I N 3.934 124.546 120.570 0.070 0.000 2.330 140 I HA 0.343 4.513 4.170 -0.000 0.000 0.289 140 I C -0.629 175.520 176.117 0.052 0.000 1.001 140 I CA -0.542 60.801 61.300 0.071 0.000 1.193 140 I CB 0.766 38.807 38.000 0.068 0.000 1.345 140 I HN 0.387 nan 8.210 nan 0.000 0.461 141 I N 4.044 124.643 120.570 0.047 0.000 2.441 141 I HA 0.574 4.744 4.170 -0.000 0.000 0.295 141 I C 0.945 177.087 176.117 0.042 0.000 0.994 141 I CA -0.070 61.255 61.300 0.041 0.000 1.144 141 I CB 1.700 39.718 38.000 0.030 0.000 1.314 141 I HN 0.806 nan 8.210 nan 0.000 0.445 142 G N 4.291 113.117 108.800 0.044 0.000 2.160 142 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.244 142 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.244 142 G C -0.615 174.311 174.900 0.043 0.000 1.022 142 G CA -0.112 45.012 45.100 0.041 0.000 0.741 142 G HN 0.508 nan 8.290 nan 0.000 0.508 143 L N -0.055 121.199 121.223 0.051 0.000 2.408 143 L HA 0.779 5.119 4.340 -0.000 0.000 0.268 143 L C -0.094 176.815 176.870 0.065 0.000 0.986 143 L CA -1.335 53.536 54.840 0.052 0.000 0.820 143 L CB 1.609 43.699 42.059 0.051 0.000 1.303 143 L HN 0.183 nan 8.230 nan 0.000 0.411 144 E N 2.201 122.436 120.200 0.059 0.000 2.413 144 E HA 0.070 4.420 4.350 -0.000 0.000 0.263 144 E C 0.301 176.954 176.600 0.088 0.000 1.015 144 E CA 0.005 56.443 56.400 0.064 0.000 0.916 144 E CB 0.355 30.082 29.700 0.045 0.000 0.947 144 E HN 0.481 nan 8.360 nan 0.000 0.440 145 D N 2.074 122.542 120.400 0.113 0.000 2.133 145 D HA -0.251 4.389 4.640 -0.000 0.000 0.192 145 D C 1.538 177.915 176.300 0.128 0.000 1.001 145 D CA 1.567 55.672 54.000 0.176 0.000 0.844 145 D CB -0.013 40.878 40.800 0.151 0.000 0.944 145 D HN 0.717 nan 8.370 nan 0.000 0.447 146 E N 0.233 120.476 120.200 0.071 0.000 2.085 146 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 146 E C 1.949 178.581 176.600 0.054 0.000 0.994 146 E CA 1.205 57.636 56.400 0.052 0.000 0.801 146 E CB -0.033 29.685 29.700 0.029 0.000 0.743 146 E HN 0.223 nan 8.360 nan 0.000 0.453 147 A N 0.741 123.593 122.820 0.053 0.000 1.930 147 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 147 A C 2.126 179.740 177.584 0.049 0.000 1.175 147 A CA 1.025 53.089 52.037 0.044 0.000 0.627 147 A CB -0.451 18.573 19.000 0.040 0.000 0.815 147 A HN 0.323 nan 8.150 nan 0.000 0.443 148 I N -0.293 120.317 120.570 0.067 0.000 2.252 148 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 148 I C 2.979 179.134 176.117 0.064 0.000 1.102 148 I CA 0.967 62.306 61.300 0.064 0.000 1.385 148 I CB -0.367 37.681 38.000 0.081 0.000 1.064 148 I HN 0.348 nan 8.210 nan 0.000 0.414 149 A N 0.884 123.758 122.820 0.089 0.000 1.908 149 A HA -0.285 4.034 4.320 -0.000 0.000 0.218 149 A C 2.407 180.023 177.584 0.052 0.000 1.181 149 A CA 2.108 54.196 52.037 0.084 0.000 0.627 149 A CB -0.566 18.492 19.000 0.097 0.000 0.818 149 A HN 0.391 nan 8.150 nan 0.000 0.445 150 K N -0.392 120.033 120.400 0.043 0.000 2.057 150 K HA -0.041 4.278 4.320 -0.000 0.000 0.206 150 K C 2.177 178.789 176.600 0.021 0.000 1.050 150 K CA 1.182 57.486 56.287 0.029 0.000 0.935 150 K CB -0.359 32.156 32.500 0.026 0.000 0.715 150 K HN 0.335 nan 8.250 nan 0.000 0.439 151 A N 1.054 123.887 122.820 0.021 0.000 1.883 151 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 151 A C 2.455 180.039 177.584 0.000 0.000 1.186 151 A CA 1.766 53.808 52.037 0.009 0.000 0.624 151 A CB -1.082 17.924 19.000 0.009 0.000 0.822 151 A HN 0.584 nan 8.150 nan 0.000 0.444 152 C N -1.081 118.222 119.300 0.006 0.000 2.429 152 C HA 0.065 4.525 4.460 -0.000 0.000 0.277 152 C C 3.327 178.319 174.990 0.004 0.000 1.262 152 C CA 0.714 59.731 59.018 -0.001 0.000 1.733 152 C CB -1.406 26.340 27.740 0.010 0.000 2.010 152 C HN 0.709 nan 8.230 nan 0.000 0.483 153 A N 0.983 123.811 122.820 0.014 0.000 1.902 153 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 153 A C 1.749 179.337 177.584 0.006 0.000 1.181 153 A CA 2.239 54.284 52.037 0.014 0.000 0.623 153 A CB -0.588 18.424 19.000 0.019 0.000 0.818 153 A HN 0.550 nan 8.150 nan 0.000 0.443 154 D N -0.076 120.327 120.400 0.004 0.000 2.178 154 D HA 0.024 4.664 4.640 -0.000 0.000 0.202 154 D C 2.096 178.392 176.300 -0.006 0.000 0.974 154 D CA 1.395 55.395 54.000 0.000 0.000 0.841 154 D CB -0.359 40.441 40.800 0.001 0.000 0.953 154 D HN 0.442 nan 8.370 nan 0.000 0.478 155 A N 0.873 123.685 122.820 -0.013 0.000 2.016 155 A HA 0.154 4.474 4.320 -0.000 0.000 0.217 155 A C 2.258 179.829 177.584 -0.021 0.000 1.162 155 A CA 1.429 53.452 52.037 -0.023 0.000 0.662 155 A CB -0.453 18.523 19.000 -0.040 0.000 0.812 155 A HN 0.188 nan 8.150 nan 0.000 0.450 156 A N -0.662 122.150 122.820 -0.014 0.000 1.859 156 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 156 A C 1.260 178.839 177.584 -0.009 0.000 1.198 156 A CA 1.775 53.806 52.037 -0.010 0.000 0.629 156 A CB -0.738 18.261 19.000 -0.001 0.000 0.830 156 A HN 0.670 nan 8.150 nan 0.000 0.446 157 Q N -2.564 117.232 119.800 -0.006 0.000 2.439 157 Q HA -0.194 4.146 4.340 -0.000 0.000 0.325 157 Q C 0.774 176.771 176.000 -0.005 0.000 1.372 157 Q CA 0.701 56.500 55.803 -0.006 0.000 0.909 157 Q CB -2.221 26.513 28.738 -0.008 0.000 1.167 157 Q HN 1.903 nan 8.270 nan 0.000 0.418 158 G N -1.364 107.434 108.800 -0.003 0.000 2.217 158 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.246 158 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.246 158 G C 0.037 174.935 174.900 -0.004 0.000 0.990 158 G CA 0.379 45.477 45.100 -0.003 0.000 0.627 158 G HN 0.437 nan 8.290 nan 0.000 0.522 159 E N -0.812 119.386 120.200 -0.005 0.000 2.259 159 E HA 0.610 4.960 4.350 -0.000 0.000 0.257 159 E C -0.354 176.245 176.600 -0.002 0.000 0.998 159 E CA -0.791 55.605 56.400 -0.005 0.000 0.866 159 E CB 2.679 32.373 29.700 -0.009 0.000 1.220 159 E HN 0.257 nan 8.360 nan 0.000 0.415 160 V N 1.900 121.814 119.914 0.000 0.000 2.461 160 V HA 0.383 4.503 4.120 -0.000 0.000 0.275 160 V C -0.897 175.199 176.094 0.004 0.000 1.047 160 V CA 0.038 62.343 62.300 0.008 0.000 0.955 160 V CB 0.975 32.806 31.823 0.014 0.000 0.988 160 V HN 0.328 nan 8.190 nan 0.000 0.471 161 V N 6.341 126.259 119.914 0.007 0.000 2.775 161 V HA 0.768 4.887 4.120 -0.000 0.000 0.295 161 V C -0.805 175.295 176.094 0.010 0.000 1.226 161 V CA 0.622 62.921 62.300 -0.003 0.000 0.934 161 V CB 2.119 33.925 31.823 -0.028 0.000 1.056 161 V HN 1.216 nan 8.190 nan 0.000 0.436 162 S N 7.043 122.751 115.700 0.014 0.000 2.565 162 S HA 0.808 5.278 4.470 -0.000 0.000 0.269 162 S C -3.215 171.382 174.600 -0.005 0.000 1.153 162 S CA -1.088 57.127 58.200 0.024 0.000 0.835 162 S CB 2.780 66.012 63.200 0.053 0.000 1.122 162 S HN 0.579 nan 8.310 nan 0.000 0.462 163 P HA 0.171 nan 4.420 nan 0.000 0.268 163 P C 0.574 177.767 177.300 -0.180 0.000 1.204 163 P CA -0.220 62.772 63.100 -0.180 0.000 0.768 163 P CB 0.762 32.307 31.700 -0.259 0.000 0.842 164 V N 0.032 119.826 119.914 -0.200 0.000 3.572 164 V HA 0.355 4.475 4.120 -0.000 0.000 0.260 164 V C 0.123 176.123 176.094 -0.156 0.000 1.324 164 V CA 0.440 62.692 62.300 -0.081 0.000 1.068 164 V CB -0.329 31.532 31.823 0.063 0.000 0.837 164 V HN 0.351 nan 8.190 nan 0.000 0.450 165 N N 0.231 118.771 118.700 -0.267 0.000 2.371 165 N HA 0.586 5.326 4.740 -0.000 0.000 0.291 165 N C -2.099 173.214 175.510 -0.328 0.000 1.053 165 N CA -0.430 52.516 53.050 -0.173 0.000 0.870 165 N CB 2.089 40.584 38.487 0.013 0.000 1.503 165 N HN 0.208 nan 8.380 nan 0.000 0.485 166 F N 2.036 122.047 119.950 0.102 0.000 2.291 166 F HA 0.384 4.911 4.527 -0.000 0.000 0.368 166 F C 1.148 177.066 175.800 0.196 0.000 1.085 166 F CA -0.690 57.378 58.000 0.113 0.000 1.165 166 F CB 0.566 39.610 39.000 0.073 0.000 1.429 166 F HN 0.427 nan 8.300 nan 0.000 0.503 167 N N 0.621 119.503 118.700 0.303 0.000 2.387 167 N HA 0.030 4.770 4.740 -0.000 0.000 0.176 167 N C 0.326 176.022 175.510 0.310 0.000 1.022 167 N CA 0.608 53.858 53.050 0.334 0.000 0.883 167 N CB 0.371 38.968 38.487 0.184 0.000 1.019 167 N HN 0.518 nan 8.380 nan 0.000 0.435 168 S N -1.026 114.803 115.700 0.216 0.000 2.611 168 S HA 0.510 4.979 4.470 -0.000 0.000 0.268 168 S C -3.186 171.496 174.600 0.137 0.000 1.156 168 S CA -1.260 57.040 58.200 0.166 0.000 0.817 168 S CB 1.885 65.165 63.200 0.132 0.000 1.122 168 S HN -0.255 nan 8.310 nan 0.000 0.466 169 P HA 0.318 nan 4.420 nan 0.000 0.262 169 P C 1.021 178.370 177.300 0.081 0.000 1.199 169 P CA 1.814 64.966 63.100 0.085 0.000 0.763 169 P CB 0.004 31.738 31.700 0.058 0.000 0.790 170 G N 2.620 111.472 108.800 0.088 0.000 2.159 170 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.256 170 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.256 170 G C -0.023 174.920 174.900 0.071 0.000 0.977 170 G CA -0.289 44.855 45.100 0.073 0.000 0.652 170 G HN 0.589 nan 8.290 nan 0.000 0.531 171 Q N -0.085 119.767 119.800 0.087 0.000 2.490 171 Q HA 0.577 4.917 4.340 -0.000 0.000 0.255 171 Q C -0.921 175.126 176.000 0.078 0.000 0.997 171 Q CA -0.479 55.368 55.803 0.073 0.000 0.709 171 Q CB 2.615 31.396 28.738 0.071 0.000 1.255 171 Q HN 0.196 nan 8.270 nan 0.000 0.486 172 V N 2.278 122.219 119.914 0.044 0.000 2.709 172 V HA 0.505 4.625 4.120 -0.000 0.000 0.308 172 V C -0.357 175.712 176.094 -0.042 0.000 1.062 172 V CA -0.807 61.478 62.300 -0.024 0.000 0.901 172 V CB 2.342 34.150 31.823 -0.026 0.000 1.003 172 V HN 0.396 nan 8.190 nan 0.000 0.425 173 V N 5.503 125.363 119.914 -0.091 0.000 2.483 173 V HA 0.596 4.716 4.120 -0.000 0.000 0.295 173 V C -0.124 175.929 176.094 -0.068 0.000 1.035 173 V CA -0.493 61.786 62.300 -0.036 0.000 0.896 173 V CB 1.665 33.486 31.823 -0.004 0.000 0.986 173 V HN 0.806 nan 8.190 nan 0.000 0.447 174 I N 1.800 122.369 120.570 -0.001 0.000 2.797 174 I HA 1.062 5.232 4.170 -0.000 0.000 0.307 174 I C -0.219 175.917 176.117 0.032 0.000 1.033 174 I CA -0.671 60.622 61.300 -0.011 0.000 1.071 174 I CB 2.178 40.169 38.000 -0.015 0.000 1.255 174 I HN 0.692 nan 8.210 nan 0.000 0.445 175 A N 2.425 125.258 122.820 0.023 0.000 2.599 175 A HA 1.010 5.329 4.320 -0.000 0.000 0.290 175 A C -0.304 177.295 177.584 0.025 0.000 1.101 175 A CA -0.092 51.970 52.037 0.040 0.000 0.674 175 A CB 1.079 20.115 19.000 0.060 0.000 1.277 175 A HN 1.791 nan 8.150 nan 0.000 0.419 176 G N -0.797 108.018 108.800 0.026 0.000 2.347 176 G HA2 0.454 4.414 3.960 -0.000 0.000 0.224 176 G HA3 0.454 4.414 3.960 -0.000 0.000 0.224 176 G C -0.785 174.121 174.900 0.010 0.000 1.318 176 G CA -0.010 45.100 45.100 0.017 0.000 1.016 176 G HN 1.132 nan 8.290 nan 0.000 0.469 177 Q N 0.497 120.298 119.800 0.001 0.000 2.337 177 Q HA 0.425 4.764 4.340 -0.000 0.000 0.270 177 Q C 1.666 177.661 176.000 -0.008 0.000 1.002 177 Q CA 0.737 56.539 55.803 -0.002 0.000 0.888 177 Q CB 1.182 29.916 28.738 -0.006 0.000 1.222 177 Q HN 0.627 nan 8.270 nan 0.000 0.400 178 K N 2.738 123.140 120.400 0.003 0.000 2.020 178 K HA -0.269 4.051 4.320 -0.000 0.000 0.212 178 K C 1.170 177.760 176.600 -0.017 0.000 1.050 178 K CA 2.193 58.486 56.287 0.008 0.000 0.929 178 K CB -0.075 32.440 32.500 0.025 0.000 0.714 178 K HN 0.922 nan 8.250 nan 0.000 0.443 179 D N 0.216 120.606 120.400 -0.016 0.000 2.144 179 D HA -0.170 4.469 4.640 -0.000 0.000 0.199 179 D C 1.736 178.005 176.300 -0.052 0.000 0.984 179 D CA 1.512 55.495 54.000 -0.027 0.000 0.834 179 D CB -0.483 40.309 40.800 -0.015 0.000 0.955 179 D HN 0.312 nan 8.370 nan 0.000 0.465 180 A N 0.913 123.703 122.820 -0.049 0.000 1.902 180 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 180 A C 2.637 180.158 177.584 -0.105 0.000 1.181 180 A CA 1.686 53.687 52.037 -0.059 0.000 0.623 180 A CB -0.868 18.110 19.000 -0.038 0.000 0.818 180 A HN 0.186 nan 8.150 nan 0.000 0.443 181 V N 0.113 119.949 119.914 -0.130 0.000 2.343 181 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 181 V C 2.399 178.218 176.094 -0.459 0.000 1.051 181 V CA 2.347 64.500 62.300 -0.244 0.000 1.036 181 V CB -0.877 30.835 31.823 -0.185 0.000 0.654 181 V HN 0.647 nan 8.190 nan 0.000 0.451 182 E N -0.209 119.787 120.200 -0.339 0.000 2.077 182 E HA -0.195 4.154 4.350 -0.000 0.000 0.193 182 E C 2.494 178.970 176.600 -0.207 0.000 0.989 182 E CA 1.085 57.299 56.400 -0.311 0.000 0.800 182 E CB -0.183 29.461 29.700 -0.094 0.000 0.746 182 E HN 0.524 nan 8.360 nan 0.000 0.452 183 R N 0.419 120.837 120.500 -0.136 0.000 2.081 183 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 183 R C 2.390 178.632 176.300 -0.098 0.000 1.131 183 R CA 1.115 57.163 56.100 -0.087 0.000 0.960 183 R CB -0.329 29.936 30.300 -0.058 0.000 0.856 183 R HN 0.114 nan 8.270 nan 0.000 0.436 184 A N 0.856 123.596 122.820 -0.134 0.000 1.933 184 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 184 A C 2.392 179.905 177.584 -0.119 0.000 1.175 184 A CA 1.738 53.707 52.037 -0.114 0.000 0.628 184 A CB -1.076 17.853 19.000 -0.118 0.000 0.814 184 A HN 0.470 nan 8.150 nan 0.000 0.444 185 G N -0.390 108.275 108.800 -0.224 0.000 2.446 185 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.217 185 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.217 185 G C 1.522 176.418 174.900 -0.006 0.000 1.168 185 G CA 1.338 46.368 45.100 -0.117 0.000 0.771 185 G HN 0.327 nan 8.290 nan 0.000 0.551 186 V N 1.095 120.995 119.914 -0.024 0.000 2.295 186 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 186 V C 2.919 179.015 176.094 0.004 0.000 1.049 186 V CA 1.598 63.901 62.300 0.004 0.000 1.024 186 V CB -0.526 31.295 31.823 -0.004 0.000 0.648 186 V HN 0.351 nan 8.190 nan 0.000 0.447 187 L N -0.789 120.427 121.223 -0.010 0.000 2.131 187 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 187 L C 2.637 179.512 176.870 0.008 0.000 1.092 187 L CA 1.445 56.284 54.840 -0.002 0.000 0.759 187 L CB -0.712 41.342 42.059 -0.009 0.000 0.903 187 L HN 0.477 nan 8.230 nan 0.000 0.435 188 C N 0.111 119.417 119.300 0.010 0.000 2.446 188 C HA -0.106 4.354 4.460 -0.000 0.000 0.277 188 C C 2.945 177.955 174.990 0.034 0.000 1.275 188 C CA 0.662 59.696 59.018 0.026 0.000 1.727 188 C CB -0.487 27.275 27.740 0.036 0.000 2.010 188 C HN 0.366 nan 8.230 nan 0.000 0.486 189 K N 0.849 121.271 120.400 0.037 0.000 2.097 189 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 189 K C 1.795 178.411 176.600 0.027 0.000 1.049 189 K CA 1.465 57.774 56.287 0.037 0.000 0.933 189 K CB -0.572 31.953 32.500 0.041 0.000 0.717 189 K HN 0.667 nan 8.250 nan 0.000 0.442 190 E N 0.318 120.531 120.200 0.022 0.000 2.204 190 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 190 E C 1.602 178.213 176.600 0.018 0.000 0.989 190 E CA 0.816 57.226 56.400 0.017 0.000 0.824 190 E CB 0.007 29.715 29.700 0.013 0.000 0.756 190 E HN 0.249 nan 8.360 nan 0.000 0.477 191 A N 0.067 122.898 122.820 0.020 0.000 2.238 191 A HA 0.248 4.568 4.320 -0.000 0.000 0.208 191 A C 1.661 179.259 177.584 0.023 0.000 1.177 191 A CA 0.872 52.922 52.037 0.021 0.000 0.804 191 A CB -0.068 18.946 19.000 0.023 0.000 0.823 191 A HN 0.336 nan 8.150 nan 0.000 0.482 192 G N -2.306 106.509 108.800 0.024 0.000 2.192 192 G HA2 0.179 4.138 3.960 -0.000 0.000 0.193 192 G HA3 0.179 4.138 3.960 -0.000 0.000 0.193 192 G C 0.402 175.319 174.900 0.029 0.000 0.999 192 G CA 0.027 45.142 45.100 0.025 0.000 0.659 192 G HN 1.487 nan 8.290 nan 0.000 0.503 193 A N 0.363 123.204 122.820 0.034 0.000 2.531 193 A HA 0.559 4.879 4.320 -0.000 0.000 0.236 193 A C 1.422 179.027 177.584 0.035 0.000 1.062 193 A CA 1.324 53.384 52.037 0.038 0.000 0.760 193 A CB 0.273 19.301 19.000 0.047 0.000 0.995 193 A HN 0.413 nan 8.150 nan 0.000 0.501 194 K N 0.914 121.333 120.400 0.032 0.000 2.057 194 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 194 K C 0.357 176.973 176.600 0.027 0.000 1.050 194 K CA 1.166 57.469 56.287 0.027 0.000 0.935 194 K CB -0.007 32.508 32.500 0.024 0.000 0.715 194 K HN 0.731 nan 8.250 nan 0.000 0.439 195 R N -1.072 119.447 120.500 0.031 0.000 2.707 195 R HA 0.500 4.840 4.340 -0.000 0.000 0.272 195 R C -1.687 174.641 176.300 0.047 0.000 1.011 195 R CA -0.639 55.478 56.100 0.029 0.000 0.893 195 R CB 2.238 32.546 30.300 0.013 0.000 1.233 195 R HN 0.007 nan 8.270 nan 0.000 0.464 196 A N 3.254 126.108 122.820 0.057 0.000 2.466 196 A HA 0.478 4.798 4.320 -0.000 0.000 0.291 196 A C -0.926 176.657 177.584 -0.001 0.000 1.234 196 A CA -0.616 51.492 52.037 0.119 0.000 0.752 196 A CB 0.542 19.672 19.000 0.217 0.000 1.153 196 A HN 0.526 nan 8.150 nan 0.000 0.458 197 L N 4.360 125.520 121.223 -0.104 0.000 2.272 197 L HA 0.440 4.779 4.340 -0.000 0.000 0.289 197 L C -2.180 174.350 176.870 -0.566 0.000 1.032 197 L CA -2.087 52.602 54.840 -0.252 0.000 0.810 197 L CB 1.958 43.938 42.059 -0.132 0.000 1.205 197 L HN 0.443 nan 8.230 nan 0.000 0.422 198 P HA 0.171 nan 4.420 nan 0.000 0.276 198 P C -0.857 176.229 177.300 -0.357 0.000 1.243 198 P CA -0.096 62.456 63.100 -0.913 0.000 0.768 198 P CB 0.865 32.184 31.700 -0.635 0.000 0.856 199 L N 6.104 127.203 121.223 -0.207 0.000 2.289 199 L HA 0.359 4.699 4.340 -0.000 0.000 0.285 199 L C -1.602 175.240 176.870 -0.047 0.000 1.049 199 L CA -2.186 52.600 54.840 -0.090 0.000 0.804 199 L CB 1.008 43.045 42.059 -0.036 0.000 1.195 199 L HN 0.216 nan 8.230 nan 0.000 0.428 200 P HA 0.154 nan 4.420 nan 0.000 0.268 200 P C -0.905 176.392 177.300 -0.005 0.000 1.485 200 P CA -0.002 63.085 63.100 -0.021 0.000 1.102 200 P CB 0.293 31.978 31.700 -0.025 0.000 1.501 201 V N 0.168 120.087 119.914 0.009 0.000 3.048 201 V HA 0.499 4.619 4.120 -0.000 0.000 0.303 201 V C 0.868 176.977 176.094 0.025 0.000 1.214 201 V CA -0.352 61.958 62.300 0.018 0.000 0.984 201 V CB 1.478 33.316 31.823 0.024 0.000 1.054 201 V HN 0.267 nan 8.190 nan 0.000 0.430 202 S N 1.689 117.402 115.700 0.023 0.000 2.483 202 S HA 0.212 4.682 4.470 -0.000 0.000 0.221 202 S C 0.578 175.191 174.600 0.022 0.000 1.030 202 S CA 0.484 58.698 58.200 0.022 0.000 0.925 202 S CB 0.271 63.483 63.200 0.019 0.000 0.795 202 S HN 1.018 nan 8.310 nan 0.000 0.511 203 V N 5.163 125.090 119.914 0.022 0.000 2.408 203 V HA 0.355 4.475 4.120 -0.000 0.000 0.267 203 V C -2.280 173.827 176.094 0.021 0.000 1.047 203 V CA -1.696 60.613 62.300 0.016 0.000 0.937 203 V CB 0.806 32.636 31.823 0.010 0.000 0.999 203 V HN 0.319 nan 8.190 nan 0.000 0.472 204 P HA 0.232 nan 4.420 nan 0.000 0.238 204 P C 0.072 177.385 177.300 0.023 0.000 1.794 204 P CA -0.160 62.959 63.100 0.032 0.000 1.088 204 P CB 0.281 32.000 31.700 0.031 0.000 1.923 205 S N 2.139 117.846 115.700 0.012 0.000 2.573 205 S HA 0.003 4.472 4.470 -0.000 0.000 0.277 205 S C 0.784 175.394 174.600 0.017 0.000 1.346 205 S CA 0.158 58.317 58.200 -0.068 0.000 1.034 205 S CB -0.419 62.738 63.200 -0.072 0.000 0.879 205 S HN 0.524 nan 8.310 nan 0.000 0.528 206 H N -2.488 116.621 119.070 0.065 0.000 2.899 206 H HA -0.173 4.383 4.556 -0.000 0.000 0.282 206 H C 0.316 175.687 175.328 0.071 0.000 1.198 206 H CA 0.908 56.991 56.048 0.058 0.000 1.140 206 H CB -2.347 27.433 29.762 0.031 0.000 1.317 206 H HN 0.814 nan 8.280 nan 0.000 0.375 207 C N -3.581 115.810 119.300 0.151 0.000 3.108 207 C HA 0.873 5.333 4.460 -0.000 0.000 0.321 207 C C 2.102 177.188 174.990 0.161 0.000 1.357 207 C CA -0.183 58.920 59.018 0.142 0.000 1.562 207 C CB 1.395 29.189 27.740 0.090 0.000 2.003 207 C HN 0.343 nan 8.230 nan 0.000 0.460 208 A N 0.393 123.293 122.820 0.134 0.000 2.076 208 A HA 0.102 4.422 4.320 -0.000 0.000 0.220 208 A C 1.118 178.710 177.584 0.013 0.000 1.160 208 A CA 1.044 53.129 52.037 0.080 0.000 0.653 208 A CB -0.849 18.177 19.000 0.043 0.000 0.801 208 A HN 0.786 nan 8.150 nan 0.000 0.455 212 P HA -0.073 nan 4.420 nan 0.000 0.215 212 P C 0.988 178.272 177.300 -0.026 0.000 1.153 212 P CA 2.188 65.254 63.100 -0.057 0.000 0.853 212 P CB 0.040 31.712 31.700 -0.046 0.000 0.788 213 A N -0.002 122.812 122.820 -0.010 0.000 1.933 213 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 213 A C 2.307 179.911 177.584 0.034 0.000 1.175 213 A CA 2.083 54.125 52.037 0.007 0.000 0.628 213 A CB -1.584 17.422 19.000 0.009 0.000 0.814 213 A HN 0.195 nan 8.150 nan 0.000 0.444 214 A N 0.047 122.908 122.820 0.067 0.000 1.933 214 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 214 A C 1.725 179.356 177.584 0.078 0.000 1.175 214 A CA 1.850 53.962 52.037 0.125 0.000 0.628 214 A CB -0.551 18.627 19.000 0.297 0.000 0.814 214 A HN 0.456 nan 8.150 nan 0.000 0.444 215 D N -0.622 119.796 120.400 0.030 0.000 2.144 215 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 215 D C 1.885 178.191 176.300 0.010 0.000 0.984 215 D CA 1.536 55.542 54.000 0.010 0.000 0.834 215 D CB -0.204 40.584 40.800 -0.021 0.000 0.955 215 D HN 0.515 nan 8.370 nan 0.000 0.465 216 E N 0.138 120.343 120.200 0.008 0.000 2.072 216 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 216 E C 1.887 178.495 176.600 0.014 0.000 0.982 216 E CA 0.160 56.563 56.400 0.005 0.000 0.803 216 E CB -0.271 29.428 29.700 -0.001 0.000 0.755 216 E HN 0.107 nan 8.360 nan 0.000 0.453 217 L N 0.236 121.477 121.223 0.030 0.000 2.083 217 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 217 L C 2.077 178.968 176.870 0.036 0.000 1.083 217 L CA 2.047 56.913 54.840 0.044 0.000 0.752 217 L CB -0.858 41.244 42.059 0.072 0.000 0.899 217 L HN 0.163 nan 8.230 nan 0.000 0.433 218 A N -0.592 122.246 122.820 0.030 0.000 1.940 218 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 218 A C 2.315 179.893 177.584 -0.010 0.000 1.176 218 A CA 2.093 54.135 52.037 0.007 0.000 0.631 218 A CB -0.525 18.483 19.000 0.014 0.000 0.814 218 A HN 0.535 nan 8.150 nan 0.000 0.446 219 K N -1.114 119.284 120.400 -0.003 0.000 2.097 219 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 219 K C 2.046 178.642 176.600 -0.008 0.000 1.049 219 K CA 1.707 57.989 56.287 -0.008 0.000 0.933 219 K CB -0.370 32.126 32.500 -0.006 0.000 0.717 219 K HN 0.453 nan 8.250 nan 0.000 0.442 220 T N 1.790 116.346 114.554 0.002 0.000 2.857 220 T HA -0.019 4.331 4.350 -0.000 0.000 0.266 220 T C 1.775 176.479 174.700 0.007 0.000 1.048 220 T CA 0.795 62.901 62.100 0.011 0.000 1.139 220 T CB -0.081 68.802 68.868 0.024 0.000 0.874 220 T HN 0.101 nan 8.240 nan 0.000 0.455 221 L N 0.868 122.084 121.223 -0.012 0.000 2.191 221 L HA -0.042 4.298 4.340 -0.000 0.000 0.212 221 L C 2.843 179.639 176.870 -0.123 0.000 1.103 221 L CA 0.815 55.606 54.840 -0.082 0.000 0.769 221 L CB -0.545 41.426 42.059 -0.146 0.000 0.908 221 L HN 0.229 nan 8.230 nan 0.000 0.438 222 A N -0.354 122.420 122.820 -0.077 0.000 2.121 222 A HA -0.142 4.177 4.320 -0.000 0.000 0.218 222 A C 1.901 179.461 177.584 -0.039 0.000 1.154 222 A CA 1.139 53.136 52.037 -0.067 0.000 0.679 222 A CB -0.248 18.725 19.000 -0.044 0.000 0.795 222 A HN 0.484 nan 8.150 nan 0.000 0.458 223 E N -1.566 118.623 120.200 -0.019 0.000 2.476 223 E HA 0.220 4.570 4.350 -0.000 0.000 0.196 223 E C -0.896 175.720 176.600 0.026 0.000 1.029 223 E CA -0.295 56.107 56.400 0.003 0.000 0.896 223 E CB 0.375 30.080 29.700 0.008 0.000 1.012 223 E HN 0.368 nan 8.360 nan 0.000 0.475 224 L N 1.424 122.670 121.223 0.039 0.000 2.356 224 L HA 0.266 4.606 4.340 -0.000 0.000 0.277 224 L C -0.558 176.412 176.870 0.168 0.000 0.996 224 L CA -0.688 54.223 54.840 0.117 0.000 0.822 224 L CB 1.777 43.957 42.059 0.203 0.000 1.256 224 L HN -0.160 nan 8.230 nan 0.000 0.413 225 E N 3.357 123.662 120.200 0.176 0.000 2.316 225 E HA 0.209 4.559 4.350 -0.000 0.000 0.275 225 E C -1.494 175.335 176.600 0.381 0.000 1.029 225 E CA -0.256 56.260 56.400 0.192 0.000 0.871 225 E CB 0.514 30.280 29.700 0.110 0.000 1.022 225 E HN 0.397 nan 8.360 nan 0.000 0.418 226 F N 2.813 122.759 119.950 -0.007 0.000 2.469 226 F HA 0.377 4.904 4.527 -0.000 0.000 0.332 226 F C 0.217 176.010 175.800 -0.013 0.000 1.103 226 F CA -0.926 57.066 58.000 -0.015 0.000 0.979 226 F CB 1.638 40.623 39.000 -0.024 0.000 1.137 226 F HN 0.430 nan 8.300 nan 0.000 0.463 227 N N 0.159 118.924 118.700 0.108 0.000 2.471 227 N HA 0.721 5.461 4.740 -0.000 0.000 0.288 227 N C -0.958 174.576 175.510 0.039 0.000 1.220 227 N CA -0.919 52.166 53.050 0.059 0.000 0.893 227 N CB 1.299 39.800 38.487 0.024 0.000 1.256 227 N HN 0.665 nan 8.380 nan 0.000 0.534 228 A N 1.127 123.964 122.820 0.029 0.000 2.498 228 A HA 0.256 4.576 4.320 -0.000 0.000 0.239 228 A C -2.153 175.429 177.584 -0.004 0.000 1.068 228 A CA -0.704 51.343 52.037 0.017 0.000 0.766 228 A CB -0.440 18.569 19.000 0.015 0.000 1.003 228 A HN 0.438 nan 8.150 nan 0.000 0.497 229 P HA 0.126 nan 4.420 nan 0.000 0.271 229 P C -0.044 177.247 177.300 -0.014 0.000 1.216 229 P CA 0.103 63.184 63.100 -0.032 0.000 0.771 229 P CB 0.630 32.306 31.700 -0.039 0.000 0.864 230 Q N 1.335 121.129 119.800 -0.010 0.000 2.269 230 Q HA 0.154 4.494 4.340 -0.000 0.000 0.201 230 Q C 0.449 176.465 176.000 0.027 0.000 0.946 230 Q CA 0.794 56.608 55.803 0.018 0.000 0.877 230 Q CB 0.140 28.903 28.738 0.041 0.000 0.963 230 Q HN 0.495 nan 8.270 nan 0.000 0.472 231 I N 0.927 121.504 120.570 0.011 0.000 2.582 231 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 231 I C -2.500 173.605 176.117 -0.021 0.000 1.066 231 I CA -2.859 58.447 61.300 0.010 0.000 1.053 231 I CB 2.212 40.237 38.000 0.042 0.000 1.241 231 I HN -0.233 nan 8.210 nan 0.000 0.421 232 P HA 0.084 nan 4.420 nan 0.000 0.265 232 P C -0.949 176.327 177.300 -0.039 0.000 1.193 232 P CA -0.053 63.027 63.100 -0.033 0.000 0.765 232 P CB 0.547 32.225 31.700 -0.036 0.000 0.823 233 V N 5.308 125.199 119.914 -0.040 0.000 2.444 233 V HA 0.317 4.437 4.120 -0.000 0.000 0.294 233 V C 0.336 176.411 176.094 -0.031 0.000 1.022 233 V CA -0.538 61.741 62.300 -0.035 0.000 0.850 233 V CB 1.442 33.233 31.823 -0.054 0.000 0.992 233 V HN 0.398 nan 8.190 nan 0.000 0.426 234 I N 5.636 126.190 120.570 -0.026 0.000 2.337 234 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 234 I C 0.414 176.521 176.117 -0.016 0.000 1.046 234 I CA -0.280 60.998 61.300 -0.038 0.000 1.324 234 I CB 0.956 38.913 38.000 -0.072 0.000 1.409 234 I HN 0.804 nan 8.210 nan 0.000 0.494 235 N N 4.885 123.571 118.700 -0.022 0.000 2.525 235 N HA 0.078 4.818 4.740 -0.000 0.000 0.271 235 N C 0.126 175.634 175.510 -0.003 0.000 1.194 235 N CA -0.383 52.659 53.050 -0.013 0.000 0.964 235 N CB 0.360 38.831 38.487 -0.028 0.000 1.126 235 N HN 0.489 nan 8.380 nan 0.000 0.452 236 N N 0.033 118.741 118.700 0.014 0.000 2.244 236 N HA -0.135 4.605 4.740 -0.000 0.000 0.183 236 N C 1.202 176.706 175.510 -0.011 0.000 1.016 236 N CA 0.520 53.580 53.050 0.016 0.000 0.866 236 N CB 0.101 38.577 38.487 -0.018 0.000 0.980 236 N HN 0.372 nan 8.380 nan 0.000 0.430 237 V N 0.959 120.858 119.914 -0.025 0.000 2.535 237 V HA -0.091 4.029 4.120 -0.000 0.000 0.246 237 V C 0.518 176.594 176.094 -0.030 0.000 1.045 237 V CA 1.802 64.082 62.300 -0.035 0.000 1.058 237 V CB 0.038 31.823 31.823 -0.062 0.000 0.689 237 V HN 0.173 nan 8.190 nan 0.000 0.461 238 D N -1.112 119.268 120.400 -0.033 0.000 2.474 238 D HA 0.208 4.848 4.640 -0.000 0.000 0.213 238 D C 0.811 177.085 176.300 -0.042 0.000 1.120 238 D CA 0.789 54.768 54.000 -0.035 0.000 0.836 238 D CB 1.005 41.786 40.800 -0.033 0.000 1.019 238 D HN 0.227 nan 8.370 nan 0.000 0.507 239 V N 0.165 120.052 119.914 -0.045 0.000 5.117 239 V HA -0.218 3.902 4.120 -0.000 0.000 0.285 239 V C -0.012 176.047 176.094 -0.058 0.000 0.490 239 V CA 0.371 62.635 62.300 -0.062 0.000 0.728 239 V CB -2.368 29.408 31.823 -0.078 0.000 0.597 239 V HN 0.011 nan 8.190 nan 0.000 1.265 240 V N -0.163 119.723 119.914 -0.046 0.000 2.555 240 V HA 0.819 4.939 4.120 -0.000 0.000 0.302 240 V C 0.657 176.729 176.094 -0.038 0.000 1.038 240 V CA -0.070 62.206 62.300 -0.040 0.000 0.887 240 V CB 2.023 33.826 31.823 -0.033 0.000 0.991 240 V HN 0.748 nan 8.190 nan 0.000 0.434 241 A N 3.274 126.071 122.820 -0.037 0.000 3.004 241 A HA 0.454 4.774 4.320 -0.000 0.000 0.286 241 A C 0.207 177.776 177.584 -0.025 0.000 1.632 241 A CA -0.124 51.893 52.037 -0.033 0.000 1.339 241 A CB -0.484 18.494 19.000 -0.036 0.000 1.136 241 A HN 0.818 nan 8.150 nan 0.000 0.577 242 E N 1.072 121.259 120.200 -0.022 0.000 2.373 242 E HA 0.294 4.644 4.350 -0.000 0.000 0.267 242 E C 1.226 177.821 176.600 -0.008 0.000 1.032 242 E CA 0.770 57.161 56.400 -0.014 0.000 0.889 242 E CB 0.803 30.496 29.700 -0.012 0.000 0.984 242 E HN 0.532 nan 8.360 nan 0.000 0.425 243 T N 0.024 114.576 114.554 -0.004 0.000 2.971 243 T HA 0.106 4.456 4.350 -0.000 0.000 0.252 243 T C 0.319 175.026 174.700 0.012 0.000 1.022 243 T CA -0.228 61.873 62.100 0.002 0.000 0.980 243 T CB 0.032 68.899 68.868 -0.001 0.000 1.044 243 T HN 0.368 nan 8.240 nan 0.000 0.501 244 D N 3.185 123.591 120.400 0.010 0.000 2.325 244 D HA 0.229 4.869 4.640 -0.000 0.000 0.251 244 D C -1.729 174.587 176.300 0.027 0.000 1.196 244 D CA -2.222 51.786 54.000 0.014 0.000 0.866 244 D CB 1.944 42.745 40.800 0.003 0.000 1.101 244 D HN 0.016 nan 8.370 nan 0.000 0.476 245 P HA -0.137 nan 4.420 nan 0.000 0.218 245 P C 1.565 178.870 177.300 0.009 0.000 1.148 245 P CA 0.472 63.627 63.100 0.091 0.000 0.822 245 P CB 0.368 32.145 31.700 0.129 0.000 0.784 246 V N 0.091 119.988 119.914 -0.029 0.000 2.427 246 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 246 V C 2.166 178.222 176.094 -0.064 0.000 1.051 246 V CA 1.731 63.986 62.300 -0.075 0.000 1.048 246 V CB -1.029 30.762 31.823 -0.054 0.000 0.666 246 V HN 0.180 nan 8.190 nan 0.000 0.456 247 K N -0.251 120.132 120.400 -0.029 0.000 2.217 247 K HA 0.039 4.359 4.320 -0.000 0.000 0.202 247 K C 2.014 178.604 176.600 -0.017 0.000 1.051 247 K CA 1.070 57.344 56.287 -0.023 0.000 0.952 247 K CB -0.157 32.336 32.500 -0.013 0.000 0.736 247 K HN 0.406 nan 8.250 nan 0.000 0.453 248 I N 1.421 121.996 120.570 0.009 0.000 2.202 248 I HA -0.294 3.875 4.170 -0.000 0.000 0.242 248 I C 2.058 178.187 176.117 0.021 0.000 1.091 248 I CA 1.389 62.719 61.300 0.049 0.000 1.368 248 I CB -0.207 37.887 38.000 0.157 0.000 1.058 248 I HN 0.105 nan 8.210 nan 0.000 0.410 249 K N 0.476 120.816 120.400 -0.101 0.000 2.063 249 K HA -0.266 4.054 4.320 -0.000 0.000 0.208 249 K C 1.779 178.315 176.600 -0.107 0.000 1.048 249 K CA 2.133 58.274 56.287 -0.242 0.000 0.928 249 K CB -0.337 31.884 32.500 -0.464 0.000 0.713 249 K HN 0.244 nan 8.250 nan 0.000 0.442 250 D N 0.486 120.839 120.400 -0.077 0.000 2.149 250 D HA -0.145 4.494 4.640 -0.000 0.000 0.198 250 D C 1.747 178.028 176.300 -0.032 0.000 0.990 250 D CA 1.365 55.342 54.000 -0.039 0.000 0.839 250 D CB 0.028 40.812 40.800 -0.028 0.000 0.948 250 D HN 0.222 nan 8.370 nan 0.000 0.460 251 A N -0.104 122.695 122.820 -0.035 0.000 1.972 251 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 251 A C 2.359 179.918 177.584 -0.042 0.000 1.169 251 A CA 0.930 52.942 52.037 -0.041 0.000 0.635 251 A CB -0.698 18.280 19.000 -0.035 0.000 0.810 251 A HN 0.368 nan 8.150 nan 0.000 0.446 252 L N -0.750 120.454 121.223 -0.032 0.000 2.056 252 L HA -0.146 4.193 4.340 -0.000 0.000 0.207 252 L C 2.442 179.341 176.870 0.048 0.000 1.078 252 L CA 1.076 55.911 54.840 -0.007 0.000 0.749 252 L CB -0.521 41.528 42.059 -0.016 0.000 0.901 252 L HN 0.366 nan 8.230 nan 0.000 0.433 253 I N -0.371 120.218 120.570 0.032 0.000 2.142 253 I HA -0.286 3.884 4.170 -0.000 0.000 0.240 253 I C 2.757 178.885 176.117 0.017 0.000 1.078 253 I CA 1.390 62.734 61.300 0.073 0.000 1.343 253 I CB -0.303 37.744 38.000 0.078 0.000 1.046 253 I HN 0.166 nan 8.210 nan 0.000 0.405 254 R N 0.185 120.614 120.500 -0.117 0.000 2.115 254 R HA -0.191 4.149 4.340 -0.000 0.000 0.230 254 R C 2.286 178.306 176.300 -0.467 0.000 1.111 254 R CA 0.997 56.799 56.100 -0.496 0.000 0.976 254 R CB -0.391 29.723 30.300 -0.311 0.000 0.870 254 R HN 0.475 nan 8.270 nan 0.000 0.445 255 Q N 0.951 120.659 119.800 -0.153 0.000 2.152 255 Q HA -0.206 4.134 4.340 -0.000 0.000 0.206 255 Q C 2.012 178.074 176.000 0.104 0.000 0.985 255 Q CA 1.346 57.145 55.803 -0.008 0.000 0.863 255 Q CB -0.031 28.753 28.738 0.077 0.000 0.904 255 Q HN 0.235 nan 8.270 nan 0.000 0.422 256 L N 0.468 121.717 121.223 0.044 0.000 2.131 256 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 256 L C 1.557 178.472 176.870 0.075 0.000 1.092 256 L CA 1.622 56.493 54.840 0.051 0.000 0.759 256 L CB -0.250 41.870 42.059 0.102 0.000 0.903 256 L HN 0.466 nan 8.230 nan 0.000 0.435 257 Y N -3.902 116.442 120.300 0.074 0.000 2.612 257 Y HA 0.609 5.159 4.550 -0.000 0.000 0.250 257 Y C 0.253 176.214 175.900 0.102 0.000 1.175 257 Y CA -0.865 57.273 58.100 0.063 0.000 1.205 257 Y CB -0.564 37.918 38.460 0.036 0.000 1.201 257 Y HN -0.071 nan 8.280 nan 0.000 0.532 258 S N 2.333 118.033 115.700 0.001 0.000 2.599 258 S HA 0.554 5.024 4.470 -0.000 0.000 0.294 258 S C -2.876 171.775 174.600 0.085 0.000 1.094 258 S CA -1.558 56.647 58.200 0.008 0.000 0.931 258 S CB 1.950 65.057 63.200 -0.154 0.000 1.093 258 S HN -0.027 nan 8.310 nan 0.000 0.488 259 P HA 0.185 nan 4.420 nan 0.000 0.272 259 P C -0.906 176.385 177.300 -0.014 0.000 1.223 259 P CA -0.345 62.787 63.100 0.053 0.000 0.784 259 P CB 0.348 32.157 31.700 0.183 0.000 0.923 260 V N 4.732 124.553 119.914 -0.156 0.000 2.389 260 V HA 0.159 4.279 4.120 -0.000 0.000 0.264 260 V C 1.347 177.495 176.094 0.090 0.000 1.049 260 V CA -0.038 62.150 62.300 -0.187 0.000 0.932 260 V CB -0.310 31.203 31.823 -0.516 0.000 1.011 260 V HN 0.412 nan 8.190 nan 0.000 0.475 261 R N 4.918 125.498 120.500 0.135 0.000 4.390 261 R HA 0.082 4.422 4.340 -0.000 0.000 0.229 261 R C 1.095 177.486 176.300 0.151 0.000 1.674 261 R CA -0.196 56.013 56.100 0.181 0.000 1.526 261 R CB 0.125 30.453 30.300 0.047 0.000 1.418 261 R HN 0.894 nan 8.270 nan 0.000 0.790 262 W N 1.138 122.468 121.300 0.050 0.000 2.381 262 W HA -0.162 4.498 4.660 -0.000 0.000 0.301 262 W C 0.763 177.322 176.519 0.067 0.000 1.205 262 W CA 1.475 58.850 57.345 0.051 0.000 1.285 262 W CB 0.137 29.680 29.460 0.137 0.000 1.133 262 W HN 0.233 nan 8.180 nan 0.000 0.521 263 T N 1.212 115.828 114.554 0.103 0.000 2.624 263 T HA -0.294 4.056 4.350 -0.000 0.000 0.268 263 T C 1.426 176.035 174.700 -0.152 0.000 1.041 263 T CA 2.257 64.348 62.100 -0.015 0.000 1.159 263 T CB -0.507 68.405 68.868 0.074 0.000 0.863 263 T HN 0.274 nan 8.240 nan 0.000 0.434 264 E N -0.263 119.859 120.200 -0.130 0.000 2.110 264 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 264 E C 2.522 178.990 176.600 -0.220 0.000 0.988 264 E CA 1.001 57.308 56.400 -0.155 0.000 0.804 264 E CB -0.308 29.314 29.700 -0.130 0.000 0.745 264 E HN 0.512 nan 8.360 nan 0.000 0.458 265 C N 0.441 119.552 119.300 -0.316 0.000 2.413 265 C HA -0.131 4.329 4.460 -0.000 0.000 0.276 265 C C 2.655 177.364 174.990 -0.469 0.000 1.236 265 C CA 0.810 59.577 59.018 -0.419 0.000 1.735 265 C CB -0.795 26.565 27.740 -0.634 0.000 2.031 265 C HN 0.197 nan 8.230 nan 0.000 0.474 266 V N 0.829 120.384 119.914 -0.599 0.000 2.358 266 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 266 V C 2.491 178.447 176.094 -0.231 0.000 1.047 266 V CA 2.418 64.464 62.300 -0.423 0.000 1.035 266 V CB -0.847 30.739 31.823 -0.394 0.000 0.658 266 V HN 0.605 nan 8.190 nan 0.000 0.452 267 E N -0.261 119.821 120.200 -0.197 0.000 2.077 267 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 267 E C 1.508 178.037 176.600 -0.118 0.000 0.989 267 E CA 0.745 57.069 56.400 -0.127 0.000 0.800 267 E CB -0.034 29.602 29.700 -0.107 0.000 0.746 267 E HN 0.556 nan 8.360 nan 0.000 0.452 271 A N 1.251 124.041 122.820 -0.051 0.000 1.978 271 A HA -0.016 4.304 4.320 -0.000 0.000 0.220 271 A C 1.677 179.238 177.584 -0.037 0.000 1.170 271 A CA 1.752 53.763 52.037 -0.043 0.000 0.636 271 A CB -0.588 18.382 19.000 -0.050 0.000 0.810 271 A HN 0.688 nan 8.150 nan 0.000 0.448 272 Q N -1.701 118.074 119.800 -0.042 0.000 2.247 272 Q HA 0.324 4.663 4.340 -0.000 0.000 0.205 272 Q C 0.918 176.901 176.000 -0.028 0.000 0.896 272 Q CA 0.275 56.056 55.803 -0.036 0.000 0.950 272 Q CB 0.166 28.877 28.738 -0.044 0.000 1.054 272 Q HN 0.851 nan 8.270 nan 0.000 0.482 273 G N 0.020 108.807 108.800 -0.022 0.000 2.176 273 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.253 273 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.253 273 G C 0.244 175.143 174.900 -0.001 0.000 0.979 273 G CA -0.079 45.015 45.100 -0.010 0.000 0.641 273 G HN 0.256 nan 8.290 nan 0.000 0.530 274 V N 0.732 120.640 119.914 -0.011 0.000 2.585 274 V HA 0.269 4.389 4.120 -0.000 0.000 0.296 274 V C 1.278 177.384 176.094 0.021 0.000 1.035 274 V CA 1.272 63.575 62.300 0.004 0.000 1.084 274 V CB 1.347 33.158 31.823 -0.020 0.000 0.953 274 V HN 0.504 nan 8.190 nan 0.000 0.483 275 E N 2.844 123.075 120.200 0.052 0.000 2.511 275 E HA 0.206 4.555 4.350 -0.000 0.000 0.209 275 E C 0.326 176.963 176.600 0.061 0.000 0.986 275 E CA -0.044 56.385 56.400 0.049 0.000 0.974 275 E CB 0.858 30.588 29.700 0.051 0.000 1.030 275 E HN 0.586 nan 8.360 nan 0.000 0.490 276 K N 1.096 121.552 120.400 0.093 0.000 2.525 276 K HA 0.358 4.678 4.320 -0.000 0.000 0.254 276 K C -1.941 174.731 176.600 0.121 0.000 0.934 276 K CA -0.661 55.686 56.287 0.100 0.000 0.802 276 K CB 1.368 33.933 32.500 0.109 0.000 1.295 276 K HN -0.143 nan 8.250 nan 0.000 0.433 277 L N 5.209 126.481 121.223 0.083 0.000 2.305 277 L HA 0.500 4.839 4.340 -0.000 0.000 0.284 277 L C -0.646 176.257 176.870 0.056 0.000 1.013 277 L CA -0.284 54.599 54.840 0.072 0.000 0.819 277 L CB 1.520 43.617 42.059 0.062 0.000 1.227 277 L HN 0.578 nan 8.230 nan 0.000 0.417 278 I N 2.933 123.526 120.570 0.039 0.000 2.315 278 I HA 0.288 4.457 4.170 -0.000 0.000 0.291 278 I C 0.488 176.550 176.117 -0.091 0.000 1.006 278 I CA -0.378 60.907 61.300 -0.025 0.000 1.265 278 I CB 1.420 39.375 38.000 -0.075 0.000 1.387 278 I HN 0.651 nan 8.210 nan 0.000 0.475 282 P HA 0.459 nan 4.420 nan 0.000 0.272 282 P C 0.828 178.157 177.300 0.048 0.000 1.223 282 P CA 1.513 64.663 63.100 0.083 0.000 0.784 282 P CB 1.070 32.822 31.700 0.085 0.000 0.923 283 G N 2.330 111.152 108.800 0.036 0.000 2.782 283 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.228 283 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.228 283 G C -0.351 174.558 174.900 0.014 0.000 1.372 283 G CA -0.245 44.865 45.100 0.017 0.000 0.862 283 G HN 0.597 nan 8.290 nan 0.000 0.547 284 K N -0.252 120.150 120.400 0.003 0.000 2.706 284 K HA 0.397 4.717 4.320 -0.000 0.000 0.203 284 K C 1.739 178.333 176.600 -0.010 0.000 1.102 284 K CA 0.083 56.373 56.287 0.004 0.000 1.058 284 K CB 1.080 33.587 32.500 0.011 0.000 0.779 284 K HN 0.279 nan 8.250 nan 0.000 0.483 285 V N 1.100 120.994 119.914 -0.033 0.000 2.255 285 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 285 V C 2.080 178.136 176.094 -0.064 0.000 1.051 285 V CA 1.751 64.014 62.300 -0.063 0.000 1.018 285 V CB -0.354 31.403 31.823 -0.110 0.000 0.641 285 V HN 0.409 nan 8.190 nan 0.000 0.445 286 L N -0.370 120.809 121.223 -0.073 0.000 2.141 286 L HA -0.140 4.199 4.340 -0.000 0.000 0.209 286 L C 2.593 179.510 176.870 0.079 0.000 1.094 286 L CA 1.672 56.497 54.840 -0.025 0.000 0.763 286 L CB -1.005 41.033 42.059 -0.035 0.000 0.908 286 L HN 0.368 nan 8.230 nan 0.000 0.437 287 T N -0.193 114.391 114.554 0.049 0.000 2.833 287 T HA -0.123 4.227 4.350 -0.000 0.000 0.269 287 T C 1.828 176.562 174.700 0.057 0.000 1.054 287 T CA 1.315 63.450 62.100 0.058 0.000 1.135 287 T CB -0.389 68.501 68.868 0.037 0.000 0.869 287 T HN 0.571 nan 8.240 nan 0.000 0.466 288 G N 0.917 109.741 108.800 0.041 0.000 2.443 288 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.219 288 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.219 288 G C 1.398 176.334 174.900 0.060 0.000 1.131 288 G CA 0.313 45.435 45.100 0.038 0.000 0.775 288 G HN 0.449 nan 8.290 nan 0.000 0.547 289 L N 0.021 121.299 121.223 0.092 0.000 2.202 289 L HA 0.031 4.371 4.340 -0.000 0.000 0.205 289 L C 3.048 180.008 176.870 0.150 0.000 1.083 289 L CA 0.941 55.867 54.840 0.142 0.000 0.790 289 L CB -0.786 41.410 42.059 0.229 0.000 0.942 289 L HN 0.068 nan 8.230 nan 0.000 0.452 290 T N 0.049 114.693 114.554 0.151 0.000 2.624 290 T HA -0.305 4.045 4.350 -0.000 0.000 0.268 290 T C 1.889 176.630 174.700 0.068 0.000 1.041 290 T CA 1.752 63.921 62.100 0.115 0.000 1.159 290 T CB -0.156 68.772 68.868 0.101 0.000 0.863 290 T HN 0.192 nan 8.240 nan 0.000 0.434 291 K N 0.233 120.668 120.400 0.059 0.000 2.486 291 K HA 0.097 4.417 4.320 -0.000 0.000 0.194 291 K C 2.362 178.986 176.600 0.041 0.000 1.033 291 K CA 0.306 56.618 56.287 0.042 0.000 1.004 291 K CB 0.124 32.645 32.500 0.035 0.000 0.798 291 K HN 0.221 nan 8.250 nan 0.000 0.495 292 R N -0.182 120.349 120.500 0.053 0.000 2.119 292 R HA 0.048 4.388 4.340 -0.000 0.000 0.222 292 R C 1.977 178.306 176.300 0.048 0.000 1.088 292 R CA 0.843 56.974 56.100 0.051 0.000 0.984 292 R CB -0.017 30.322 30.300 0.063 0.000 0.884 292 R HN 0.161 nan 8.270 nan 0.000 0.447 293 I N 0.042 120.643 120.570 0.052 0.000 2.235 293 I HA -0.086 4.083 4.170 -0.000 0.000 0.241 293 I C 0.365 176.487 176.117 0.008 0.000 1.085 293 I CA 0.835 62.154 61.300 0.031 0.000 1.378 293 I CB 0.324 38.337 38.000 0.021 0.000 1.076 293 I HN -0.153 nan 8.210 nan 0.000 0.415 294 V N 2.312 122.229 119.914 0.006 0.000 2.380 294 V HA 0.185 4.305 4.120 -0.000 0.000 0.286 294 V C 0.588 176.688 176.094 0.009 0.000 1.015 294 V CA -0.796 61.503 62.300 -0.002 0.000 0.834 294 V CB 1.459 33.272 31.823 -0.015 0.000 1.009 294 V HN 0.147 nan 8.190 nan 0.000 0.428 295 K N 1.935 122.341 120.400 0.010 0.000 2.211 295 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 295 K C 1.971 178.579 176.600 0.013 0.000 1.047 295 K CA 1.737 58.032 56.287 0.014 0.000 0.935 295 K CB -0.486 32.021 32.500 0.013 0.000 0.728 295 K HN 0.854 nan 8.250 nan 0.000 0.452 296 T N -1.247 113.313 114.554 0.010 0.000 3.088 296 T HA 0.120 4.469 4.350 -0.000 0.000 0.259 296 T C 1.142 175.850 174.700 0.014 0.000 1.122 296 T CA -0.131 61.975 62.100 0.011 0.000 1.095 296 T CB -0.158 68.715 68.868 0.007 0.000 0.930 296 T HN -0.046 nan 8.240 nan 0.000 0.508 297 L N 1.795 123.027 121.223 0.015 0.000 2.461 297 L HA 0.283 4.623 4.340 -0.000 0.000 0.272 297 L C 0.425 177.311 176.870 0.027 0.000 1.197 297 L CA -0.098 54.754 54.840 0.020 0.000 0.836 297 L CB 0.502 42.571 42.059 0.017 0.000 1.105 297 L HN 0.291 nan 8.230 nan 0.000 0.477 298 E N 1.006 121.225 120.200 0.032 0.000 2.204 298 E HA 0.553 4.903 4.350 -0.000 0.000 0.276 298 E C -0.226 176.398 176.600 0.040 0.000 0.974 298 E CA -0.553 55.867 56.400 0.033 0.000 0.815 298 E CB 1.884 31.603 29.700 0.032 0.000 1.119 298 E HN 0.699 nan 8.360 nan 0.000 0.393 299 G N 0.863 109.686 108.800 0.039 0.000 2.687 299 G HA2 0.511 4.471 3.960 -0.000 0.000 0.301 299 G HA3 0.511 4.471 3.960 -0.000 0.000 0.301 299 G C -1.587 173.334 174.900 0.036 0.000 1.416 299 G CA -0.359 44.768 45.100 0.044 0.000 1.005 299 G HN 0.356 nan 8.290 nan 0.000 0.509 300 V N 1.125 121.058 119.914 0.033 0.000 2.971 300 V HA 0.873 4.993 4.120 -0.000 0.000 0.309 300 V C -0.477 175.631 176.094 0.024 0.000 1.130 300 V CA -0.465 61.852 62.300 0.028 0.000 0.964 300 V CB 2.046 33.885 31.823 0.026 0.000 1.029 300 V HN 1.423 nan 8.190 nan 0.000 0.427 301 A N 4.822 127.659 122.820 0.027 0.000 2.317 301 A HA 0.847 5.167 4.320 -0.000 0.000 0.327 301 A C -1.069 176.540 177.584 0.042 0.000 1.178 301 A CA -0.502 51.551 52.037 0.026 0.000 0.817 301 A CB 1.612 20.628 19.000 0.028 0.000 1.189 301 A HN 1.061 nan 8.150 nan 0.000 0.489 302 V N 3.240 123.182 119.914 0.047 0.000 2.409 302 V HA 0.380 4.500 4.120 -0.000 0.000 0.290 302 V C -0.426 175.724 176.094 0.093 0.000 1.017 302 V CA -0.183 62.166 62.300 0.082 0.000 0.841 302 V CB 1.025 32.915 31.823 0.112 0.000 1.003 302 V HN 1.100 nan 8.190 nan 0.000 0.426 303 N N 1.832 120.592 118.700 0.100 0.000 2.036 303 N HA 0.140 4.880 4.740 -0.000 0.000 0.224 303 N C -0.708 174.874 175.510 0.120 0.000 1.381 303 N CA -0.290 52.830 53.050 0.116 0.000 0.746 303 N CB 0.531 39.081 38.487 0.104 0.000 1.213 303 N HN 0.617 nan 8.380 nan 0.000 0.524 304 D N -2.133 118.336 120.400 0.114 0.000 2.665 304 D HA 0.254 4.894 4.640 -0.000 0.000 0.287 304 D C 0.480 176.854 176.300 0.123 0.000 1.266 304 D CA -0.749 53.322 54.000 0.117 0.000 0.830 304 D CB 0.808 41.663 40.800 0.091 0.000 1.356 304 D HN -0.235 nan 8.370 nan 0.000 0.437 305 V N 0.453 120.443 119.914 0.127 0.000 2.295 305 V HA -0.150 3.970 4.120 -0.000 0.000 0.246 305 V C 2.596 178.745 176.094 0.092 0.000 1.049 305 V CA 2.771 65.150 62.300 0.131 0.000 1.024 305 V CB -1.237 30.651 31.823 0.108 0.000 0.648 305 V HN 0.781 nan 8.190 nan 0.000 0.447 306 A N 0.964 123.826 122.820 0.069 0.000 1.883 306 A HA -0.242 4.077 4.320 -0.000 0.000 0.217 306 A C 2.559 180.175 177.584 0.052 0.000 1.186 306 A CA 2.670 54.737 52.037 0.051 0.000 0.624 306 A CB -0.890 18.134 19.000 0.041 0.000 0.822 306 A HN 0.693 nan 8.150 nan 0.000 0.444 307 S N -0.401 115.336 115.700 0.062 0.000 2.383 307 S HA -0.118 4.352 4.470 -0.000 0.000 0.227 307 S C 1.849 176.496 174.600 0.078 0.000 1.026 307 S CA 1.338 59.576 58.200 0.064 0.000 0.981 307 S CB -0.664 62.576 63.200 0.067 0.000 0.818 307 S HN 0.443 nan 8.310 nan 0.000 0.472 308 L N 2.638 123.917 121.223 0.094 0.000 2.046 308 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 308 L C 1.628 178.526 176.870 0.048 0.000 1.077 308 L CA 2.049 56.947 54.840 0.098 0.000 0.747 308 L CB -1.144 40.974 42.059 0.098 0.000 0.896 308 L HN 0.105 nan 8.230 nan 0.000 0.432 309 D N -0.055 120.373 120.400 0.046 0.000 2.117 309 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 309 D C 2.193 178.494 176.300 0.001 0.000 0.987 309 D CA 1.561 55.572 54.000 0.018 0.000 0.829 309 D CB -0.225 40.590 40.800 0.026 0.000 0.961 309 D HN 0.500 nan 8.370 nan 0.000 0.460 310 A N 0.472 123.301 122.820 0.015 0.000 2.015 310 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 310 A C 2.321 179.904 177.584 -0.001 0.000 1.163 310 A CA 1.679 53.720 52.037 0.007 0.000 0.646 310 A CB -0.427 18.582 19.000 0.017 0.000 0.806 310 A HN 0.254 nan 8.150 nan 0.000 0.448 311 V N -3.007 116.914 119.914 0.012 0.000 3.174 311 V HA 0.111 4.231 4.120 -0.000 0.000 0.254 311 V C 0.921 176.979 176.094 -0.060 0.000 1.120 311 V CA 0.071 62.378 62.300 0.011 0.000 1.114 311 V CB -0.811 31.076 31.823 0.105 0.000 0.756 311 V HN 0.345 nan 8.190 nan 0.000 0.467 312 K N 0.000 120.331 120.400 -0.115 0.000 2.780 312 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 312 K CA 0.000 56.148 56.287 -0.232 0.000 0.838 312 K CB 0.000 32.392 32.500 -0.181 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543