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 1eyr_1_B DATA FIRST_RESID 2 DATA SEQUENCE EKQNIAVILA RQNSKGLPLK NLRKXNGISL LGHTINAAIS SKCFDRIIVS DATA SEQUENCE TDGGLIAEEA KNFGVEVVLR PAELASDTAS SISGVIHALE TIGSNSGTVT DATA SEQUENCE LLQPTSPLRT GAHIREAFSL FDEKIKGSVV SACPXEHHPL KTLLQINXXE DATA SEQUENCE YAPXRHLSDL EQPRQQLPQA FRPNGAIYIN DTASLIANNC FFIAPTKLYI DATA SEQUENCE XSHQDSIDID TELDLQQAEN IL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.614 176.600 0.023 0.000 1.382 2 E CA 0.000 56.410 56.400 0.017 0.000 0.976 2 E CB 0.000 29.709 29.700 0.014 0.000 0.812 3 K N 1.655 122.072 120.400 0.029 0.000 2.326 3 K HA 0.260 4.583 4.320 0.005 0.000 0.275 3 K C -0.030 176.594 176.600 0.039 0.000 1.018 3 K CA 0.063 56.373 56.287 0.039 0.000 0.962 3 K CB 0.698 33.230 32.500 0.052 0.000 0.953 3 K HN 0.296 nan 8.250 nan 0.000 0.475 4 Q N 1.761 121.588 119.800 0.045 0.000 2.372 4 Q HA 0.264 4.606 4.340 0.005 0.000 0.273 4 Q C -1.062 174.983 176.000 0.075 0.000 1.078 4 Q CA -0.982 54.850 55.803 0.049 0.000 0.806 4 Q CB 2.066 30.827 28.738 0.039 0.000 1.332 4 Q HN 0.453 nan 8.270 nan 0.000 0.435 5 N N 2.799 121.556 118.700 0.094 0.000 2.439 5 N HA 0.386 5.129 4.740 0.005 0.000 0.249 5 N C -0.818 174.842 175.510 0.250 0.000 1.003 5 N CA 0.069 53.223 53.050 0.173 0.000 0.942 5 N CB 0.908 39.455 38.487 0.100 0.000 1.115 5 N HN 0.455 nan 8.380 nan 0.000 0.505 6 I N 1.150 121.841 120.570 0.201 0.000 2.412 6 I HA 0.441 4.614 4.170 0.005 0.000 0.296 6 I C 0.174 176.245 176.117 -0.077 0.000 0.987 6 I CA -1.011 60.336 61.300 0.077 0.000 1.180 6 I CB 1.685 39.699 38.000 0.023 0.000 1.340 6 I HN 0.321 nan 8.210 nan 0.000 0.455 7 A N 6.481 129.060 122.820 -0.402 0.000 2.288 7 A HA 0.734 5.057 4.320 0.005 0.000 0.320 7 A C -0.728 176.660 177.584 -0.327 0.000 1.217 7 A CA -0.456 51.148 52.037 -0.723 0.000 0.840 7 A CB 1.037 19.120 19.000 -1.528 0.000 1.179 7 A HN 0.452 nan 8.150 nan 0.000 0.504 8 V N 4.299 124.092 119.914 -0.203 0.000 2.409 8 V HA 0.369 4.492 4.120 0.005 0.000 0.291 8 V C -0.433 175.607 176.094 -0.091 0.000 1.020 8 V CA -0.128 62.111 62.300 -0.101 0.000 0.848 8 V CB 1.317 33.125 31.823 -0.024 0.000 0.990 8 V HN 0.754 nan 8.190 nan 0.000 0.430 9 I N 5.975 126.496 120.570 -0.082 0.000 2.359 9 I HA 0.365 4.538 4.170 0.005 0.000 0.284 9 I C -0.336 175.758 176.117 -0.038 0.000 1.018 9 I CA -0.332 60.927 61.300 -0.067 0.000 1.173 9 I CB 1.289 39.240 38.000 -0.082 0.000 1.326 9 I HN 0.353 nan 8.210 nan 0.000 0.462 10 L N 6.464 127.670 121.223 -0.027 0.000 2.315 10 L HA 0.471 4.814 4.340 0.005 0.000 0.283 10 L C 0.534 177.393 176.870 -0.019 0.000 1.089 10 L CA -0.175 54.658 54.840 -0.012 0.000 0.833 10 L CB 0.833 42.890 42.059 -0.004 0.000 1.170 10 L HN 0.703 nan 8.230 nan 0.000 0.442 11 A N 5.289 128.099 122.820 -0.016 0.000 3.159 11 A HA 0.357 4.680 4.320 0.005 0.000 0.330 11 A C 0.140 177.717 177.584 -0.013 0.000 1.032 11 A CA -0.763 51.263 52.037 -0.019 0.000 0.841 11 A CB 0.168 19.151 19.000 -0.029 0.000 1.093 11 A HN 0.817 nan 8.150 nan 0.000 0.478 12 R N 0.377 120.871 120.500 -0.011 0.000 2.694 12 R HA 0.219 4.562 4.340 0.005 0.000 0.268 12 R C 0.528 176.823 176.300 -0.007 0.000 1.061 12 R CA -0.150 55.944 56.100 -0.010 0.000 1.133 12 R CB 0.685 30.979 30.300 -0.011 0.000 1.020 12 R HN 0.563 nan 8.270 nan 0.000 0.475 13 Q N 1.329 121.126 119.800 -0.006 0.000 2.083 13 Q HA -0.061 4.282 4.340 0.005 0.000 0.198 13 Q C -0.121 175.878 176.000 -0.001 0.000 0.969 13 Q CA 1.136 56.937 55.803 -0.003 0.000 0.838 13 Q CB 0.230 28.968 28.738 -0.001 0.000 0.900 13 Q HN 0.677 nan 8.270 nan 0.000 0.436 14 N N -0.110 118.589 118.700 -0.002 0.000 2.509 14 N HA 0.206 4.949 4.740 0.005 0.000 0.287 14 N C -1.352 174.158 175.510 -0.000 0.000 1.121 14 N CA -0.295 52.755 53.050 -0.000 0.000 0.977 14 N CB 1.484 39.970 38.487 -0.001 0.000 1.167 14 N HN -0.050 nan 8.380 nan 0.000 0.476 15 S N -0.058 115.643 115.700 0.002 0.000 2.541 15 S HA 0.470 4.942 4.470 0.005 0.000 0.280 15 S C 0.749 175.351 174.600 0.004 0.000 1.112 15 S CA -0.515 57.686 58.200 0.003 0.000 0.925 15 S CB 1.466 64.668 63.200 0.004 0.000 1.067 15 S HN 0.653 nan 8.310 nan 0.000 0.479 16 K N 3.103 123.506 120.400 0.005 0.000 1.987 16 K HA 0.034 4.356 4.320 0.005 0.000 0.216 16 K C 1.774 178.378 176.600 0.006 0.000 1.051 16 K CA 2.231 58.522 56.287 0.006 0.000 0.942 16 K CB -1.867 30.637 32.500 0.007 0.000 0.722 16 K HN 0.982 nan 8.250 nan 0.000 0.444 17 G N 0.434 109.238 108.800 0.008 0.000 2.713 17 G HA2 0.255 4.218 3.960 0.005 0.000 0.170 17 G HA3 0.255 4.218 3.960 0.005 0.000 0.170 17 G C 0.594 175.499 174.900 0.008 0.000 1.724 17 G CA 0.161 45.266 45.100 0.008 0.000 0.892 17 G HN 0.507 nan 8.290 nan 0.000 0.376 18 L N 3.310 124.539 121.223 0.009 0.000 2.584 18 L HA 0.141 4.483 4.340 0.005 0.000 0.272 18 L C -1.709 175.166 176.870 0.008 0.000 1.195 18 L CA -1.086 53.760 54.840 0.009 0.000 0.920 18 L CB 0.185 42.250 42.059 0.011 0.000 1.173 18 L HN 0.267 nan 8.230 nan 0.000 0.489 19 P HA 0.058 nan 4.420 nan 0.000 0.271 19 P C 0.312 177.617 177.300 0.008 0.000 1.216 19 P CA -0.303 62.801 63.100 0.007 0.000 0.776 19 P CB 0.956 32.660 31.700 0.007 0.000 0.881 20 L N -0.420 120.807 121.223 0.007 0.000 3.781 20 L HA -0.289 4.054 4.340 0.005 0.000 0.426 20 L C 1.883 178.758 176.870 0.009 0.000 1.197 20 L CA 0.581 55.425 54.840 0.007 0.000 0.907 20 L CB -1.657 40.407 42.059 0.009 0.000 1.812 20 L HN 0.530 nan 8.230 nan 0.000 0.956 21 K N 1.008 121.413 120.400 0.008 0.000 2.059 21 K HA -0.227 4.096 4.320 0.005 0.000 0.212 21 K C 1.650 178.255 176.600 0.009 0.000 1.050 21 K CA 2.184 58.477 56.287 0.010 0.000 0.927 21 K CB 0.020 32.524 32.500 0.008 0.000 0.714 21 K HN 0.513 nan 8.250 nan 0.000 0.447 22 N N 0.582 119.284 118.700 0.003 0.000 2.443 22 N HA -0.131 4.612 4.740 0.005 0.000 0.184 22 N C 1.274 176.781 175.510 -0.005 0.000 1.037 22 N CA 0.921 53.969 53.050 -0.004 0.000 0.896 22 N CB 0.028 38.507 38.487 -0.013 0.000 0.959 22 N HN 0.308 nan 8.380 nan 0.000 0.442 23 L N -0.077 121.149 121.223 0.004 0.000 2.640 23 L HA 0.164 4.506 4.340 0.005 0.000 0.230 23 L C 0.312 177.196 176.870 0.022 0.000 1.123 23 L CA -0.241 54.604 54.840 0.010 0.000 0.900 23 L CB 0.263 42.330 42.059 0.013 0.000 1.146 23 L HN -0.154 nan 8.230 nan 0.000 0.484 24 R N 2.012 122.528 120.500 0.026 0.000 2.489 24 R HA 0.129 4.472 4.340 0.005 0.000 0.287 24 R C 0.280 176.612 176.300 0.054 0.000 1.053 24 R CA 0.197 56.318 56.100 0.034 0.000 1.036 24 R CB 0.387 30.705 30.300 0.030 0.000 0.966 24 R HN 0.012 nan 8.270 nan 0.000 0.432 28 G N 1.084 109.941 108.800 0.095 0.000 2.184 28 G HA2 -0.272 3.691 3.960 0.005 0.000 0.264 28 G HA3 -0.272 3.691 3.960 0.005 0.000 0.264 28 G C -0.040 174.892 174.900 0.054 0.000 0.975 28 G CA 0.533 45.672 45.100 0.065 0.000 0.642 28 G HN 0.351 nan 8.290 nan 0.000 0.536 29 I N 1.592 122.192 120.570 0.050 0.000 2.509 29 I HA 0.441 4.614 4.170 0.005 0.000 0.293 29 I C 0.960 177.035 176.117 -0.070 0.000 1.020 29 I CA -0.562 60.686 61.300 -0.086 0.000 1.088 29 I CB 2.046 39.802 38.000 -0.407 0.000 1.267 29 I HN 0.281 nan 8.210 nan 0.000 0.430 30 S N 5.587 121.257 115.700 -0.050 0.000 2.584 30 S HA 0.245 4.718 4.470 0.005 0.000 0.270 30 S C 1.188 175.802 174.600 0.022 0.000 1.346 30 S CA -0.577 57.620 58.200 -0.005 0.000 1.018 30 S CB 0.842 64.027 63.200 -0.025 0.000 0.899 30 S HN 0.599 nan 8.310 nan 0.000 0.542 31 L N 0.711 121.990 121.223 0.093 0.000 2.012 31 L HA -0.139 4.204 4.340 0.005 0.000 0.210 31 L C 2.592 179.468 176.870 0.010 0.000 1.073 31 L CA 1.349 56.260 54.840 0.119 0.000 0.748 31 L CB -0.827 41.263 42.059 0.052 0.000 0.891 31 L HN 0.708 nan 8.230 nan 0.000 0.431 32 L N 0.492 121.666 121.223 -0.082 0.000 2.013 32 L HA -0.142 4.201 4.340 0.005 0.000 0.212 32 L C 2.403 179.055 176.870 -0.363 0.000 1.073 32 L CA 2.304 57.039 54.840 -0.174 0.000 0.753 32 L CB -1.161 40.796 42.059 -0.170 0.000 0.890 32 L HN 0.167 nan 8.230 nan 0.000 0.432 33 G N -1.787 106.672 108.800 -0.567 0.000 2.440 33 G HA2 -0.296 3.667 3.960 0.005 0.000 0.218 33 G HA3 -0.296 3.667 3.960 0.005 0.000 0.218 33 G C 1.504 176.081 174.900 -0.539 0.000 1.154 33 G CA 0.981 45.429 45.100 -1.086 0.000 0.767 33 G HN 0.574 nan 8.290 nan 0.000 0.552 34 H N 0.262 119.216 119.070 -0.193 0.000 2.321 34 H HA -0.053 4.506 4.556 0.005 0.000 0.300 34 H C 2.916 178.203 175.328 -0.070 0.000 1.087 34 H CA 1.772 57.776 56.048 -0.074 0.000 1.319 34 H CB -0.568 29.174 29.762 -0.034 0.000 1.379 34 H HN 0.264 nan 8.280 nan 0.000 0.501 35 T N 1.280 115.852 114.554 0.030 0.000 2.821 35 T HA -0.042 4.311 4.350 0.005 0.000 0.267 35 T C 2.371 177.051 174.700 -0.034 0.000 1.046 35 T CA 0.693 62.796 62.100 0.006 0.000 1.139 35 T CB -0.189 68.670 68.868 -0.015 0.000 0.871 35 T HN 0.205 nan 8.240 nan 0.000 0.454 36 I N 1.636 122.129 120.570 -0.129 0.000 2.226 36 I HA -0.198 3.975 4.170 0.005 0.000 0.245 36 I C 2.356 178.472 176.117 -0.001 0.000 1.100 36 I CA 0.949 62.183 61.300 -0.110 0.000 1.374 36 I CB -0.349 37.503 38.000 -0.247 0.000 1.057 36 I HN 0.174 nan 8.210 nan 0.000 0.413 37 N N 1.053 119.759 118.700 0.009 0.000 2.223 37 N HA -0.116 4.627 4.740 0.005 0.000 0.185 37 N C 1.851 177.410 175.510 0.082 0.000 1.016 37 N CA 1.487 54.590 53.050 0.089 0.000 0.863 37 N CB -0.290 38.260 38.487 0.105 0.000 0.983 37 N HN 0.369 nan 8.380 nan 0.000 0.429 38 A N 0.913 123.779 122.820 0.077 0.000 1.898 38 A HA 0.074 4.397 4.320 0.005 0.000 0.216 38 A C 2.372 180.033 177.584 0.129 0.000 1.181 38 A CA 1.753 53.844 52.037 0.090 0.000 0.620 38 A CB -0.817 18.241 19.000 0.097 0.000 0.819 38 A HN 0.288 nan 8.150 nan 0.000 0.442 39 A N 0.036 122.944 122.820 0.147 0.000 1.883 39 A HA -0.111 4.212 4.320 0.005 0.000 0.217 39 A C 2.144 179.887 177.584 0.264 0.000 1.186 39 A CA 1.635 53.836 52.037 0.274 0.000 0.624 39 A CB -0.631 18.413 19.000 0.074 0.000 0.822 39 A HN 0.499 nan 8.150 nan 0.000 0.444 40 I N 0.543 121.202 120.570 0.147 0.000 2.163 40 I HA -0.232 3.941 4.170 0.005 0.000 0.240 40 I C 2.799 178.954 176.117 0.063 0.000 1.081 40 I CA 1.654 63.019 61.300 0.108 0.000 1.353 40 I CB -0.320 37.736 38.000 0.092 0.000 1.054 40 I HN 0.493 nan 8.210 nan 0.000 0.407 41 S N 0.119 115.852 115.700 0.054 0.000 2.507 41 S HA -0.138 4.335 4.470 0.005 0.000 0.235 41 S C 2.027 176.618 174.600 -0.014 0.000 0.988 41 S CA 1.026 59.237 58.200 0.019 0.000 0.944 41 S CB -0.629 62.584 63.200 0.022 0.000 0.762 41 S HN 0.567 nan 8.310 nan 0.000 0.526 42 S N 1.927 117.619 115.700 -0.014 0.000 2.387 42 S HA 0.023 4.496 4.470 0.005 0.000 0.226 42 S C 0.922 175.409 174.600 -0.189 0.000 1.026 42 S CA 0.758 58.899 58.200 -0.098 0.000 0.972 42 S CB -0.736 62.398 63.200 -0.110 0.000 0.814 42 S HN 0.599 nan 8.310 nan 0.000 0.477 43 K N -0.989 119.312 120.400 -0.166 0.000 3.281 43 K HA -0.160 4.163 4.320 0.005 0.000 0.295 43 K C 0.506 176.879 176.600 -0.378 0.000 1.233 43 K CA 0.593 56.764 56.287 -0.194 0.000 0.866 43 K CB -2.703 29.714 32.500 -0.139 0.000 1.265 43 K HN 0.550 nan 8.250 nan 0.000 0.482 44 C N 0.015 118.894 119.300 -0.702 0.000 2.673 44 C HA 0.173 4.636 4.460 0.005 0.000 0.264 44 C C 0.617 174.911 174.990 -1.160 0.000 1.304 44 C CA -0.224 58.090 59.018 -1.173 0.000 1.727 44 C CB -0.588 26.043 27.740 -1.849 0.000 1.932 44 C HN 0.262 nan 8.230 nan 0.000 0.563 45 F N 1.004 120.804 119.950 -0.249 0.000 2.492 45 F HA 0.358 4.884 4.527 -0.002 0.000 0.327 45 F C 0.977 176.720 175.800 -0.096 0.000 1.079 45 F CA -0.999 56.910 58.000 -0.151 0.000 0.967 45 F CB 0.524 39.471 39.000 -0.088 0.000 1.169 45 F HN -0.037 nan 8.300 nan 0.000 0.472 46 D N 0.675 121.149 120.400 0.124 0.000 2.240 46 D HA 0.040 4.683 4.640 0.005 0.000 0.206 46 D C 0.447 176.791 176.300 0.072 0.000 0.963 46 D CA 0.972 55.009 54.000 0.062 0.000 0.863 46 D CB 0.452 41.276 40.800 0.040 0.000 0.973 46 D HN 0.306 nan 8.370 nan 0.000 0.501 47 R N 0.485 121.042 120.500 0.095 0.000 2.621 47 R HA 0.554 4.897 4.340 0.005 0.000 0.284 47 R C -0.680 175.619 176.300 -0.001 0.000 0.998 47 R CA -0.530 55.595 56.100 0.042 0.000 0.895 47 R CB 2.213 32.525 30.300 0.019 0.000 1.195 47 R HN -0.084 nan 8.270 nan 0.000 0.450 48 I N 4.209 124.763 120.570 -0.027 0.000 2.410 48 I HA 0.383 4.556 4.170 0.005 0.000 0.286 48 I C -0.355 175.720 176.117 -0.070 0.000 1.009 48 I CA -0.823 60.416 61.300 -0.101 0.000 1.111 48 I CB 1.565 39.525 38.000 -0.067 0.000 1.262 48 I HN 0.267 nan 8.210 nan 0.000 0.443 49 I N 7.111 127.626 120.570 -0.092 0.000 2.433 49 I HA 0.405 4.578 4.170 0.005 0.000 0.292 49 I C -0.084 176.002 176.117 -0.052 0.000 1.001 49 I CA -0.954 60.314 61.300 -0.053 0.000 1.119 49 I CB 1.750 39.726 38.000 -0.040 0.000 1.289 49 I HN 0.112 nan 8.210 nan 0.000 0.438 50 V N 4.691 124.588 119.914 -0.029 0.000 2.370 50 V HA 0.333 4.456 4.120 0.005 0.000 0.283 50 V C 0.377 176.469 176.094 -0.003 0.000 1.023 50 V CA -0.401 61.883 62.300 -0.026 0.000 0.857 50 V CB 1.677 33.484 31.823 -0.027 0.000 0.985 50 V HN 0.852 nan 8.190 nan 0.000 0.443 51 S N 4.231 119.933 115.700 0.004 0.000 2.429 51 S HA 0.712 5.185 4.470 0.005 0.000 0.302 51 S C -0.337 174.271 174.600 0.014 0.000 1.115 51 S CA -0.182 58.035 58.200 0.028 0.000 1.095 51 S CB 1.128 64.360 63.200 0.053 0.000 0.987 51 S HN 0.929 nan 8.310 nan 0.000 0.474 52 T N 1.914 116.477 114.554 0.014 0.000 2.816 52 T HA 0.413 4.766 4.350 0.005 0.000 0.299 52 T C -0.446 174.251 174.700 -0.004 0.000 1.230 52 T CA -0.504 61.596 62.100 0.001 0.000 1.007 52 T CB 1.340 70.208 68.868 0.000 0.000 1.289 52 T HN 0.685 nan 8.240 nan 0.000 0.508 53 D N -0.140 120.254 120.400 -0.011 0.000 2.392 53 D HA 0.247 4.890 4.640 0.005 0.000 0.206 53 D C 0.902 177.198 176.300 -0.006 0.000 1.046 53 D CA 0.025 54.016 54.000 -0.015 0.000 0.865 53 D CB -0.077 40.709 40.800 -0.023 0.000 0.969 53 D HN 0.619 nan 8.370 nan 0.000 0.509 54 G N -0.594 108.205 108.800 -0.002 0.000 2.432 54 G HA2 0.472 4.435 3.960 0.005 0.000 0.331 54 G HA3 0.472 4.435 3.960 0.005 0.000 0.331 54 G C 0.889 175.793 174.900 0.006 0.000 1.170 54 G CA -0.434 44.667 45.100 0.002 0.000 0.943 54 G HN 0.062 nan 8.290 nan 0.000 0.483 55 G N 0.179 108.984 108.800 0.008 0.000 2.422 55 G HA2 -0.123 3.840 3.960 0.005 0.000 0.218 55 G HA3 -0.123 3.840 3.960 0.005 0.000 0.218 55 G C 1.615 176.523 174.900 0.014 0.000 1.140 55 G CA 0.612 45.718 45.100 0.011 0.000 0.775 55 G HN 0.472 nan 8.290 nan 0.000 0.545 56 L N 0.435 121.665 121.223 0.013 0.000 2.046 56 L HA -0.044 4.299 4.340 0.005 0.000 0.208 56 L C 2.767 179.649 176.870 0.020 0.000 1.077 56 L CA 0.479 55.329 54.840 0.017 0.000 0.747 56 L CB -0.426 41.641 42.059 0.014 0.000 0.896 56 L HN 0.098 nan 8.230 nan 0.000 0.432 57 I N 0.469 121.047 120.570 0.013 0.000 2.252 57 I HA -0.236 3.937 4.170 0.005 0.000 0.245 57 I C 2.907 179.035 176.117 0.018 0.000 1.102 57 I CA 1.524 62.830 61.300 0.010 0.000 1.385 57 I CB -1.380 36.620 38.000 0.000 0.000 1.064 57 I HN 0.189 nan 8.210 nan 0.000 0.414 58 A N 0.595 123.426 122.820 0.019 0.000 1.892 58 A HA -0.272 4.051 4.320 0.005 0.000 0.218 58 A C 2.281 179.886 177.584 0.036 0.000 1.188 58 A CA 2.152 54.203 52.037 0.024 0.000 0.631 58 A CB -0.664 18.349 19.000 0.020 0.000 0.822 58 A HN 0.374 nan 8.150 nan 0.000 0.447 59 E N -0.180 120.041 120.200 0.035 0.000 2.110 59 E HA -0.196 4.157 4.350 0.005 0.000 0.193 59 E C 1.918 178.560 176.600 0.070 0.000 0.988 59 E CA 1.683 58.108 56.400 0.042 0.000 0.804 59 E CB -0.221 29.498 29.700 0.032 0.000 0.745 59 E HN 0.665 nan 8.360 nan 0.000 0.458 60 E N -0.237 120.013 120.200 0.083 0.000 2.072 60 E HA -0.073 4.280 4.350 0.005 0.000 0.191 60 E C 1.846 178.583 176.600 0.229 0.000 0.985 60 E CA 1.467 57.957 56.400 0.150 0.000 0.801 60 E CB -0.473 29.285 29.700 0.097 0.000 0.750 60 E HN 0.256 nan 8.360 nan 0.000 0.452 61 A N 0.942 123.833 122.820 0.119 0.000 1.877 61 A HA -0.215 4.108 4.320 0.005 0.000 0.216 61 A C 2.077 179.754 177.584 0.156 0.000 1.186 61 A CA 1.892 53.997 52.037 0.113 0.000 0.620 61 A CB -0.495 18.529 19.000 0.039 0.000 0.822 61 A HN 0.220 nan 8.150 nan 0.000 0.443 62 K N -0.205 120.256 120.400 0.101 0.000 2.063 62 K HA -0.167 4.156 4.320 0.005 0.000 0.208 62 K C 1.742 178.383 176.600 0.069 0.000 1.048 62 K CA 1.688 58.017 56.287 0.072 0.000 0.928 62 K CB -0.371 32.154 32.500 0.042 0.000 0.713 62 K HN 0.612 nan 8.250 nan 0.000 0.442 63 N N -0.157 118.590 118.700 0.078 0.000 2.272 63 N HA -0.130 4.613 4.740 0.005 0.000 0.185 63 N C 0.951 176.389 175.510 -0.121 0.000 1.014 63 N CA 0.685 53.723 53.050 -0.021 0.000 0.870 63 N CB -0.052 38.417 38.487 -0.031 0.000 0.975 63 N HN 0.061 nan 8.380 nan 0.000 0.433 64 F N -0.042 119.898 119.950 -0.017 0.000 2.773 64 F HA 0.235 4.763 4.527 0.003 0.000 0.304 64 F C 1.673 177.466 175.800 -0.013 0.000 1.129 64 F CA 0.019 58.008 58.000 -0.018 0.000 1.378 64 F CB 0.203 39.190 39.000 -0.022 0.000 1.095 64 F HN -0.018 nan 8.300 nan 0.000 0.565 65 G N 0.861 109.714 108.800 0.087 0.000 2.153 65 G HA2 -0.233 3.730 3.960 0.005 0.000 0.252 65 G HA3 -0.233 3.730 3.960 0.005 0.000 0.252 65 G C 0.161 175.099 174.900 0.064 0.000 0.994 65 G CA 0.323 45.456 45.100 0.054 0.000 0.698 65 G HN 0.500 nan 8.290 nan 0.000 0.521 66 V N -3.622 116.340 119.914 0.082 0.000 3.096 66 V HA 0.877 5.000 4.120 0.005 0.000 0.319 66 V C 0.354 176.468 176.094 0.033 0.000 1.103 66 V CA -1.358 60.972 62.300 0.050 0.000 1.016 66 V CB 1.669 33.517 31.823 0.041 0.000 1.090 66 V HN 0.286 nan 8.190 nan 0.000 0.449 67 E N 0.507 120.716 120.200 0.015 0.000 2.366 67 E HA 0.535 4.888 4.350 0.005 0.000 0.266 67 E C -1.108 175.497 176.600 0.009 0.000 1.051 67 E CA -0.461 55.944 56.400 0.010 0.000 0.884 67 E CB 1.780 31.480 29.700 0.001 0.000 1.006 67 E HN 0.565 nan 8.360 nan 0.000 0.417 68 V N 2.870 122.791 119.914 0.013 0.000 2.604 68 V HA 0.282 4.405 4.120 0.005 0.000 0.305 68 V C -0.405 175.701 176.094 0.020 0.000 1.043 68 V CA -0.799 61.511 62.300 0.016 0.000 0.888 68 V CB 1.948 33.784 31.823 0.021 0.000 0.995 68 V HN 0.374 nan 8.190 nan 0.000 0.429 69 V N 5.452 125.384 119.914 0.031 0.000 2.448 69 V HA 0.434 4.557 4.120 0.005 0.000 0.295 69 V C -0.476 175.664 176.094 0.077 0.000 1.025 69 V CA -0.641 61.693 62.300 0.056 0.000 0.859 69 V CB 1.782 33.645 31.823 0.067 0.000 0.988 69 V HN 0.649 nan 8.190 nan 0.000 0.431 70 L N 6.642 127.917 121.223 0.088 0.000 2.260 70 L HA 0.472 4.815 4.340 0.005 0.000 0.289 70 L C 0.372 177.289 176.870 0.078 0.000 1.057 70 L CA 0.356 55.236 54.840 0.066 0.000 0.811 70 L CB 0.598 42.685 42.059 0.046 0.000 1.184 70 L HN 0.548 nan 8.230 nan 0.000 0.429 71 R N 5.497 125.998 120.500 0.001 0.000 2.410 71 R HA 0.430 4.773 4.340 0.005 0.000 0.288 71 R C -2.218 174.008 176.300 -0.124 0.000 1.051 71 R CA -1.633 54.383 56.100 -0.141 0.000 1.021 71 R CB 0.901 31.118 30.300 -0.138 0.000 1.032 71 R HN 0.466 nan 8.270 nan 0.000 0.481 72 P HA 0.049 nan 4.420 nan 0.000 0.274 72 P C -0.140 177.109 177.300 -0.085 0.000 1.231 72 P CA 0.024 63.064 63.100 -0.099 0.000 0.790 72 P CB 0.896 32.534 31.700 -0.102 0.000 0.951 73 A N 2.743 125.532 122.820 -0.051 0.000 1.927 73 A HA -0.276 4.047 4.320 0.005 0.000 0.220 73 A C 1.901 179.459 177.584 -0.044 0.000 1.185 73 A CA 2.158 54.171 52.037 -0.040 0.000 0.639 73 A CB -1.337 17.648 19.000 -0.025 0.000 0.820 73 A HN 0.751 nan 8.150 nan 0.000 0.451 74 E N -0.072 120.100 120.200 -0.046 0.000 2.118 74 E HA -0.186 4.167 4.350 0.005 0.000 0.195 74 E C 1.576 178.145 176.600 -0.052 0.000 0.992 74 E CA 1.409 57.785 56.400 -0.041 0.000 0.804 74 E CB -0.490 29.188 29.700 -0.037 0.000 0.741 74 E HN 0.614 nan 8.360 nan 0.000 0.458 75 L N 0.170 121.342 121.223 -0.084 0.000 2.591 75 L HA 0.188 4.531 4.340 0.005 0.000 0.228 75 L C 1.586 178.413 176.870 -0.071 0.000 1.133 75 L CA 0.339 55.121 54.840 -0.095 0.000 0.880 75 L CB 0.195 42.143 42.059 -0.185 0.000 1.033 75 L HN 0.217 nan 8.230 nan 0.000 0.450 76 A N -0.985 121.801 122.820 -0.056 0.000 2.609 76 A HA 0.248 4.571 4.320 0.005 0.000 0.286 76 A C 0.915 178.484 177.584 -0.024 0.000 1.138 76 A CA -0.166 51.848 52.037 -0.038 0.000 0.960 76 A CB 0.113 19.089 19.000 -0.039 0.000 1.208 76 A HN 0.273 nan 8.150 nan 0.000 0.541 77 S N -0.500 115.187 115.700 -0.022 0.000 2.634 77 S HA 0.198 4.671 4.470 0.005 0.000 0.261 77 S C 0.321 174.916 174.600 -0.008 0.000 1.271 77 S CA -0.035 58.156 58.200 -0.014 0.000 0.985 77 S CB 0.577 63.768 63.200 -0.014 0.000 0.968 77 S HN 0.243 nan 8.310 nan 0.000 0.568 78 D N 0.906 121.303 120.400 -0.005 0.000 2.263 78 D HA -0.058 4.585 4.640 0.005 0.000 0.208 78 D C 1.736 178.037 176.300 0.001 0.000 0.971 78 D CA 1.843 55.843 54.000 -0.001 0.000 0.867 78 D CB -0.519 40.282 40.800 0.001 0.000 0.929 78 D HN 0.836 nan 8.370 nan 0.000 0.492 79 T N -2.227 112.326 114.554 -0.001 0.000 3.122 79 T HA 0.421 4.774 4.350 0.005 0.000 0.250 79 T C 0.690 175.390 174.700 0.001 0.000 1.067 79 T CA -0.428 61.672 62.100 0.001 0.000 0.966 79 T CB 0.209 69.077 68.868 -0.000 0.000 1.002 79 T HN 0.030 nan 8.240 nan 0.000 0.542 80 A N 2.355 125.174 122.820 -0.001 0.000 2.404 80 A HA 0.588 4.910 4.320 0.005 0.000 0.273 80 A C 0.780 178.370 177.584 0.011 0.000 1.144 80 A CA -0.554 51.481 52.037 -0.002 0.000 0.806 80 A CB -0.026 18.966 19.000 -0.013 0.000 1.080 80 A HN 0.680 nan 8.150 nan 0.000 0.509 81 S N 2.817 118.526 115.700 0.016 0.000 2.564 81 S HA 0.170 4.643 4.470 0.005 0.000 0.278 81 S C 1.048 175.685 174.600 0.061 0.000 1.333 81 S CA 0.067 58.290 58.200 0.038 0.000 1.048 81 S CB 1.120 64.338 63.200 0.030 0.000 0.900 81 S HN 0.637 nan 8.310 nan 0.000 0.505 82 S N 1.803 117.569 115.700 0.110 0.000 2.399 82 S HA -0.096 4.377 4.470 0.005 0.000 0.231 82 S C 1.604 176.359 174.600 0.258 0.000 1.022 82 S CA 0.961 59.260 58.200 0.165 0.000 0.983 82 S CB -0.637 62.642 63.200 0.132 0.000 0.803 82 S HN 0.746 nan 8.310 nan 0.000 0.480 83 I N 2.619 123.302 120.570 0.189 0.000 2.179 83 I HA -0.202 3.970 4.170 0.005 0.000 0.242 83 I C 2.408 178.480 176.117 -0.074 0.000 1.088 83 I CA 1.663 62.865 61.300 -0.164 0.000 1.357 83 I CB -0.710 37.058 38.000 -0.387 0.000 1.051 83 I HN 0.348 nan 8.210 nan 0.000 0.409 84 S N -0.018 115.670 115.700 -0.020 0.000 2.400 84 S HA -0.099 4.374 4.470 0.005 0.000 0.232 84 S C 2.247 176.871 174.600 0.040 0.000 1.025 84 S CA 0.929 59.128 58.200 -0.000 0.000 0.993 84 S CB -1.719 61.480 63.200 -0.000 0.000 0.808 84 S HN 0.524 nan 8.310 nan 0.000 0.478 85 G N 1.421 110.253 108.800 0.052 0.000 2.421 85 G HA2 -0.109 3.854 3.960 0.005 0.000 0.216 85 G HA3 -0.109 3.854 3.960 0.005 0.000 0.216 85 G C 1.442 176.406 174.900 0.108 0.000 1.171 85 G CA 0.975 46.117 45.100 0.071 0.000 0.775 85 G HN 0.484 nan 8.290 nan 0.000 0.543 86 V N 1.452 121.429 119.914 0.105 0.000 2.427 86 V HA -0.108 4.015 4.120 0.005 0.000 0.248 86 V C 2.795 178.912 176.094 0.039 0.000 1.051 86 V CA 0.919 63.272 62.300 0.089 0.000 1.048 86 V CB -0.284 31.627 31.823 0.147 0.000 0.666 86 V HN 0.264 nan 8.190 nan 0.000 0.456 87 I N 0.038 120.615 120.570 0.011 0.000 2.226 87 I HA -0.246 3.927 4.170 0.005 0.000 0.245 87 I C 2.464 178.596 176.117 0.025 0.000 1.100 87 I CA 2.000 63.298 61.300 -0.004 0.000 1.374 87 I CB -1.473 36.517 38.000 -0.018 0.000 1.057 87 I HN 0.498 nan 8.210 nan 0.000 0.413 88 H N 1.596 120.655 119.070 -0.018 0.000 2.353 88 H HA -0.126 4.436 4.556 0.009 0.000 0.300 88 H C 2.078 177.401 175.328 -0.009 0.000 1.090 88 H CA 1.859 57.900 56.048 -0.012 0.000 1.327 88 H CB 0.340 30.097 29.762 -0.008 0.000 1.383 88 H HN 0.252 nan 8.280 nan 0.000 0.508 89 A N 1.346 124.174 122.820 0.012 0.000 1.902 89 A HA -0.101 4.221 4.320 0.005 0.000 0.217 89 A C 2.865 180.396 177.584 -0.087 0.000 1.181 89 A CA 1.345 53.360 52.037 -0.038 0.000 0.623 89 A CB -0.875 18.147 19.000 0.036 0.000 0.818 89 A HN 0.434 nan 8.150 nan 0.000 0.443 90 L N -0.847 120.341 121.223 -0.057 0.000 2.141 90 L HA -0.180 4.163 4.340 0.005 0.000 0.209 90 L C 2.564 179.389 176.870 -0.075 0.000 1.094 90 L CA 1.469 56.279 54.840 -0.051 0.000 0.763 90 L CB -0.503 41.538 42.059 -0.031 0.000 0.908 90 L HN 0.470 nan 8.230 nan 0.000 0.437 91 E N -0.566 119.569 120.200 -0.109 0.000 2.072 91 E HA -0.153 4.200 4.350 0.005 0.000 0.190 91 E C 2.125 178.637 176.600 -0.148 0.000 0.982 91 E CA 1.576 57.907 56.400 -0.115 0.000 0.803 91 E CB -0.062 29.568 29.700 -0.117 0.000 0.755 91 E HN 0.407 nan 8.360 nan 0.000 0.453 92 T N 2.008 116.417 114.554 -0.243 0.000 2.684 92 T HA -0.152 4.200 4.350 0.005 0.000 0.267 92 T C 2.011 176.646 174.700 -0.108 0.000 1.036 92 T CA 1.453 63.425 62.100 -0.213 0.000 1.148 92 T CB -0.250 68.449 68.868 -0.281 0.000 0.863 92 T HN 0.340 nan 8.240 nan 0.000 0.436 93 I N -1.097 119.422 120.570 -0.086 0.000 3.684 93 I HA 0.427 4.600 4.170 0.005 0.000 0.304 93 I C 1.232 177.326 176.117 -0.038 0.000 1.278 93 I CA 0.170 61.441 61.300 -0.049 0.000 1.272 93 I CB -0.670 37.309 38.000 -0.036 0.000 1.029 93 I HN 0.285 nan 8.210 nan 0.000 0.458 94 G N 2.112 110.884 108.800 -0.047 0.000 2.298 94 G HA2 -0.261 3.701 3.960 0.005 0.000 0.287 94 G HA3 -0.261 3.701 3.960 0.005 0.000 0.287 94 G C 0.001 174.888 174.900 -0.021 0.000 1.075 94 G CA 0.487 45.567 45.100 -0.033 0.000 0.960 94 G HN 0.637 nan 8.290 nan 0.000 0.502 95 S N -0.374 115.314 115.700 -0.021 0.000 2.500 95 S HA 0.699 5.172 4.470 0.005 0.000 0.301 95 S C 0.657 175.253 174.600 -0.007 0.000 1.092 95 S CA 0.078 58.273 58.200 -0.008 0.000 1.030 95 S CB 0.975 64.174 63.200 -0.003 0.000 1.031 95 S HN 1.014 nan 8.310 nan 0.000 0.483 96 N N 1.470 120.171 118.700 0.001 0.000 2.081 96 N HA 0.218 4.961 4.740 0.005 0.000 0.230 96 N C -1.036 174.483 175.510 0.014 0.000 1.351 96 N CA -0.385 52.666 53.050 0.003 0.000 0.840 96 N CB 0.704 39.191 38.487 -0.001 0.000 1.189 96 N HN 0.223 nan 8.380 nan 0.000 0.503 97 S N -0.706 115.007 115.700 0.021 0.000 2.571 97 S HA 0.871 5.344 4.470 0.005 0.000 0.284 97 S C 0.145 174.771 174.600 0.043 0.000 1.128 97 S CA -0.124 58.096 58.200 0.034 0.000 0.970 97 S CB 1.804 65.023 63.200 0.031 0.000 1.039 97 S HN 0.737 nan 8.310 nan 0.000 0.485 98 G N 1.878 110.713 108.800 0.059 0.000 2.250 98 G HA2 0.157 4.120 3.960 0.005 0.000 0.189 98 G HA3 0.157 4.120 3.960 0.005 0.000 0.189 98 G C -0.536 174.398 174.900 0.055 0.000 1.298 98 G CA -0.038 45.105 45.100 0.071 0.000 1.246 98 G HN 1.295 nan 8.290 nan 0.000 0.513 99 T N -2.572 112.004 114.554 0.037 0.000 2.893 99 T HA 0.764 5.117 4.350 0.005 0.000 0.291 99 T C -1.036 173.686 174.700 0.037 0.000 1.028 99 T CA -0.015 62.055 62.100 -0.051 0.000 0.995 99 T CB 2.004 70.770 68.868 -0.168 0.000 1.051 99 T HN 2.037 nan 8.240 nan 0.000 0.470 100 V N 2.117 122.032 119.914 0.003 0.000 2.531 100 V HA 0.706 4.829 4.120 0.005 0.000 0.301 100 V C -0.913 175.214 176.094 0.056 0.000 1.034 100 V CA -0.179 62.148 62.300 0.046 0.000 0.865 100 V CB 1.939 33.781 31.823 0.032 0.000 0.995 100 V HN 1.208 nan 8.190 nan 0.000 0.424 101 T N 7.963 122.567 114.554 0.084 0.000 2.792 101 T HA 0.497 4.850 4.350 0.005 0.000 0.280 101 T C -0.650 174.062 174.700 0.021 0.000 0.990 101 T CA -0.228 61.927 62.100 0.092 0.000 0.960 101 T CB 1.233 70.272 68.868 0.284 0.000 0.939 101 T HN 0.684 nan 8.240 nan 0.000 0.439 102 L N 5.057 126.311 121.223 0.052 0.000 2.290 102 L HA 0.570 4.912 4.340 0.005 0.000 0.284 102 L C -1.201 175.679 176.870 0.017 0.000 1.078 102 L CA -0.166 54.668 54.840 -0.009 0.000 0.815 102 L CB 0.141 42.087 42.059 -0.187 0.000 1.162 102 L HN 0.603 nan 8.230 nan 0.000 0.435 103 L N 6.035 127.244 121.223 -0.024 0.000 2.388 103 L HA 0.435 4.778 4.340 0.005 0.000 0.267 103 L C -0.377 176.484 176.870 -0.014 0.000 0.995 103 L CA -0.456 54.380 54.840 -0.006 0.000 0.864 103 L CB 1.332 43.373 42.059 -0.030 0.000 1.216 103 L HN 0.643 nan 8.230 nan 0.000 0.430 104 Q N 4.559 124.363 119.800 0.007 0.000 2.314 104 Q HA 0.170 4.513 4.340 0.005 0.000 0.258 104 Q C -1.446 174.554 176.000 0.000 0.000 0.954 104 Q CA -1.720 54.082 55.803 -0.002 0.000 0.890 104 Q CB 1.355 30.101 28.738 0.013 0.000 1.210 104 Q HN 0.329 nan 8.270 nan 0.000 0.410 105 P HA -0.125 nan 4.420 nan 0.000 0.230 105 P C 0.874 178.178 177.300 0.007 0.000 1.158 105 P CA 1.077 64.174 63.100 -0.005 0.000 0.769 105 P CB 0.016 31.704 31.700 -0.020 0.000 0.807 106 T N -3.975 110.583 114.554 0.006 0.000 3.163 106 T HA 0.055 4.408 4.350 0.005 0.000 0.260 106 T C 0.901 175.605 174.700 0.007 0.000 1.156 106 T CA 0.246 62.351 62.100 0.008 0.000 1.072 106 T CB -0.758 68.117 68.868 0.011 0.000 0.937 106 T HN -0.065 nan 8.240 nan 0.000 0.528 107 S N 2.981 118.687 115.700 0.009 0.000 2.143 107 S HA 0.299 4.772 4.470 0.005 0.000 0.188 107 S C -1.674 172.933 174.600 0.012 0.000 1.431 107 S CA -1.060 57.145 58.200 0.009 0.000 1.253 107 S CB 1.233 64.439 63.200 0.010 0.000 1.137 107 S HN 0.362 nan 8.310 nan 0.000 0.457 108 P HA -0.035 nan 4.420 nan 0.000 0.225 108 P C 0.820 178.079 177.300 -0.068 0.000 1.148 108 P CA 0.737 63.802 63.100 -0.058 0.000 0.779 108 P CB 0.122 31.733 31.700 -0.147 0.000 0.780 109 L N -1.179 120.035 121.223 -0.014 0.000 2.592 109 L HA 0.135 4.478 4.340 0.005 0.000 0.227 109 L C 1.609 178.574 176.870 0.159 0.000 1.127 109 L CA -0.208 54.653 54.840 0.035 0.000 0.884 109 L CB -0.256 41.828 42.059 0.041 0.000 1.065 109 L HN -0.108 nan 8.230 nan 0.000 0.457 110 R N 2.227 122.827 120.500 0.167 0.000 2.242 110 R HA 0.133 4.476 4.340 0.005 0.000 0.334 110 R C -0.076 176.374 176.300 0.249 0.000 1.071 110 R CA 0.069 56.370 56.100 0.335 0.000 0.922 110 R CB 0.574 30.975 30.300 0.169 0.000 1.023 110 R HN 0.098 nan 8.270 nan 0.000 0.458 111 T N 0.474 115.138 114.554 0.184 0.000 2.824 111 T HA 0.287 4.640 4.350 0.005 0.000 0.277 111 T C 1.534 176.237 174.700 0.006 0.000 0.975 111 T CA -0.224 61.850 62.100 -0.043 0.000 0.966 111 T CB 1.429 70.131 68.868 -0.277 0.000 1.054 111 T HN 0.504 nan 8.240 nan 0.000 0.533 112 G N -0.070 108.727 108.800 -0.005 0.000 2.422 112 G HA2 -0.000 3.963 3.960 0.005 0.000 0.218 112 G HA3 -0.000 3.963 3.960 0.005 0.000 0.218 112 G C 1.753 176.639 174.900 -0.023 0.000 1.146 112 G CA 0.751 45.857 45.100 0.011 0.000 0.769 112 G HN 1.081 nan 8.290 nan 0.000 0.547 113 A N 0.507 123.284 122.820 -0.071 0.000 1.902 113 A HA -0.078 4.245 4.320 0.005 0.000 0.217 113 A C 2.022 179.609 177.584 0.004 0.000 1.181 113 A CA 1.845 53.845 52.037 -0.063 0.000 0.623 113 A CB -0.770 18.168 19.000 -0.104 0.000 0.818 113 A HN 0.587 nan 8.150 nan 0.000 0.443 114 H N -0.626 118.458 119.070 0.023 0.000 2.321 114 H HA -0.068 4.491 4.556 0.004 0.000 0.300 114 H C 2.038 177.249 175.328 -0.196 0.000 1.087 114 H CA 1.389 57.449 56.048 0.020 0.000 1.319 114 H CB -0.142 29.702 29.762 0.136 0.000 1.379 114 H HN 0.441 nan 8.280 nan 0.000 0.501 115 I N 0.395 121.004 120.570 0.066 0.000 2.163 115 I HA -0.288 3.885 4.170 0.005 0.000 0.243 115 I C 2.718 178.826 176.117 -0.016 0.000 1.085 115 I CA 1.210 62.533 61.300 0.037 0.000 1.347 115 I CB -0.273 37.814 38.000 0.145 0.000 1.044 115 I HN 0.183 nan 8.210 nan 0.000 0.408 116 R N 1.082 121.546 120.500 -0.059 0.000 2.083 116 R HA -0.199 4.143 4.340 0.005 0.000 0.237 116 R C 2.199 178.460 176.300 -0.064 0.000 1.137 116 R CA 1.764 57.817 56.100 -0.079 0.000 0.951 116 R CB -0.088 30.153 30.300 -0.097 0.000 0.851 116 R HN 0.415 nan 8.270 nan 0.000 0.434 117 E N -0.325 119.790 120.200 -0.140 0.000 2.077 117 E HA -0.173 4.180 4.350 0.005 0.000 0.193 117 E C 1.943 178.338 176.600 -0.341 0.000 0.989 117 E CA 1.058 57.357 56.400 -0.169 0.000 0.800 117 E CB -0.122 29.535 29.700 -0.072 0.000 0.746 117 E HN 0.453 nan 8.360 nan 0.000 0.452 118 A N 0.716 123.110 122.820 -0.711 0.000 1.972 118 A HA -0.155 4.168 4.320 0.005 0.000 0.219 118 A C 1.861 179.312 177.584 -0.221 0.000 1.169 118 A CA 0.925 52.580 52.037 -0.637 0.000 0.635 118 A CB -0.617 17.989 19.000 -0.657 0.000 0.810 118 A HN 0.198 nan 8.150 nan 0.000 0.446 119 F N 1.168 120.995 119.950 -0.206 0.000 2.259 119 F HA -0.139 4.390 4.527 0.003 0.000 0.298 119 F C 2.803 178.590 175.800 -0.021 0.000 1.088 119 F CA 1.634 59.573 58.000 -0.102 0.000 1.358 119 F CB 0.019 38.922 39.000 -0.162 0.000 1.040 119 F HN 0.354 nan 8.300 nan 0.000 0.505 120 S N -0.278 115.493 115.700 0.120 0.000 2.474 120 S HA -0.136 4.337 4.470 0.005 0.000 0.235 120 S C 1.769 176.406 174.600 0.062 0.000 0.997 120 S CA 0.899 59.152 58.200 0.089 0.000 0.949 120 S CB -0.782 62.445 63.200 0.046 0.000 0.766 120 S HN 0.446 nan 8.310 nan 0.000 0.517 121 L N -0.440 120.805 121.223 0.037 0.000 2.375 121 L HA 0.353 4.696 4.340 0.005 0.000 0.215 121 L C 0.871 177.756 176.870 0.026 0.000 1.108 121 L CA -0.123 54.731 54.840 0.023 0.000 0.830 121 L CB -0.324 41.747 42.059 0.021 0.000 0.959 121 L HN 0.302 nan 8.230 nan 0.000 0.457 122 F N 2.152 122.028 119.950 -0.122 0.000 2.541 122 F HA 0.013 4.543 4.527 0.004 0.000 0.378 122 F C 0.593 176.357 175.800 -0.061 0.000 1.068 122 F CA -0.510 57.407 58.000 -0.138 0.000 1.199 122 F CB 0.159 38.998 39.000 -0.270 0.000 1.091 122 F HN -0.105 nan 8.300 nan 0.000 0.555 123 D N 5.511 125.448 120.400 -0.772 0.000 2.396 123 D HA 0.084 4.727 4.640 0.005 0.000 0.225 123 D C 0.767 176.543 176.300 -0.873 0.000 1.121 123 D CA -0.131 53.511 54.000 -0.596 0.000 0.853 123 D CB 1.066 41.656 40.800 -0.351 0.000 1.043 123 D HN 0.611 nan 8.370 nan 0.000 0.500 124 E N 2.890 122.788 120.200 -0.504 0.000 2.160 124 E HA -0.193 4.160 4.350 0.005 0.000 0.195 124 E C 2.037 178.530 176.600 -0.177 0.000 0.991 124 E CA 1.913 58.161 56.400 -0.253 0.000 0.810 124 E CB -0.165 29.533 29.700 -0.004 0.000 0.742 124 E HN 0.604 nan 8.360 nan 0.000 0.466 125 K N 0.654 120.955 120.400 -0.165 0.000 2.098 125 K HA 0.093 4.416 4.320 0.005 0.000 0.203 125 K C 1.990 178.524 176.600 -0.110 0.000 1.051 125 K CA 1.226 57.453 56.287 -0.101 0.000 0.957 125 K CB -0.686 31.770 32.500 -0.073 0.000 0.738 125 K HN 0.143 nan 8.250 nan 0.000 0.447 126 I N 0.089 120.563 120.570 -0.161 0.000 2.584 126 I HA -0.050 4.123 4.170 0.005 0.000 0.255 126 I C 0.409 176.448 176.117 -0.130 0.000 1.145 126 I CA 0.548 61.772 61.300 -0.126 0.000 1.462 126 I CB 0.048 37.976 38.000 -0.119 0.000 1.102 126 I HN 0.314 nan 8.210 nan 0.000 0.433 127 K N 0.837 121.085 120.400 -0.254 0.000 3.160 127 K HA -0.151 4.172 4.320 0.005 0.000 0.280 127 K C 0.547 177.151 176.600 0.005 0.000 1.154 127 K CA 0.282 56.477 56.287 -0.153 0.000 0.822 127 K CB -2.265 30.250 32.500 0.026 0.000 1.239 127 K HN 0.540 nan 8.250 nan 0.000 0.489 128 G N 0.571 109.338 108.800 -0.055 0.000 2.599 128 G HA2 0.364 4.326 3.960 0.005 0.000 0.264 128 G HA3 0.364 4.326 3.960 0.005 0.000 0.264 128 G C 0.019 174.994 174.900 0.125 0.000 1.200 128 G CA -0.467 44.655 45.100 0.037 0.000 0.896 128 G HN 0.130 nan 8.290 nan 0.000 0.536 129 S N -1.614 114.154 115.700 0.113 0.000 2.593 129 S HA 0.371 4.844 4.470 0.005 0.000 0.269 129 S C -0.095 174.540 174.600 0.060 0.000 1.334 129 S CA -0.402 57.854 58.200 0.093 0.000 1.015 129 S CB 1.642 64.849 63.200 0.012 0.000 0.912 129 S HN 0.415 nan 8.310 nan 0.000 0.541 130 V N 2.768 122.689 119.914 0.011 0.000 2.376 130 V HA 0.383 4.505 4.120 0.005 0.000 0.287 130 V C -0.656 175.369 176.094 -0.116 0.000 1.015 130 V CA -0.517 61.764 62.300 -0.032 0.000 0.834 130 V CB 1.424 33.220 31.823 -0.045 0.000 1.001 130 V HN 0.666 nan 8.190 nan 0.000 0.428 131 V N 4.291 124.126 119.914 -0.131 0.000 2.495 131 V HA 0.485 4.607 4.120 0.005 0.000 0.298 131 V C 0.393 176.377 176.094 -0.184 0.000 1.031 131 V CA -0.619 61.524 62.300 -0.261 0.000 0.871 131 V CB 2.387 34.032 31.823 -0.297 0.000 0.988 131 V HN 0.950 nan 8.190 nan 0.000 0.432 132 S N 3.598 119.157 115.700 -0.235 0.000 2.564 132 S HA 0.813 5.286 4.470 0.005 0.000 0.278 132 S C -0.091 174.400 174.600 -0.180 0.000 1.333 132 S CA -0.015 58.115 58.200 -0.116 0.000 1.048 132 S CB 1.450 64.618 63.200 -0.053 0.000 0.900 132 S HN 1.466 nan 8.310 nan 0.000 0.505 133 A N 0.901 123.608 122.820 -0.189 0.000 2.594 133 A HA 0.779 5.101 4.320 0.005 0.000 0.291 133 A C -0.360 177.131 177.584 -0.156 0.000 1.105 133 A CA -0.617 51.338 52.037 -0.136 0.000 0.694 133 A CB 0.880 19.840 19.000 -0.068 0.000 1.291 133 A HN 1.870 nan 8.150 nan 0.000 0.410 134 C N -0.338 118.920 119.300 -0.070 0.000 2.802 134 C HA 0.955 5.418 4.460 0.005 0.000 0.307 134 C C -2.580 172.440 174.990 0.049 0.000 1.222 134 C CA -1.991 56.969 59.018 -0.098 0.000 1.580 134 C CB 1.653 29.187 27.740 -0.343 0.000 2.119 134 C HN 0.772 nan 8.230 nan 0.000 0.479 138 H N 1.128 120.194 119.070 -0.006 0.000 2.504 138 H HA 0.242 4.801 4.556 0.005 0.000 0.322 138 H C -0.730 174.600 175.328 0.003 0.000 1.055 138 H CA -0.426 55.627 56.048 0.007 0.000 1.231 138 H CB 0.818 30.583 29.762 0.004 0.000 1.417 138 H HN 0.198 nan 8.280 nan 0.000 0.472 139 H N 6.235 125.341 119.070 0.060 0.000 3.046 139 H HA -0.012 4.547 4.556 0.005 0.000 0.303 139 H C -1.401 173.933 175.328 0.011 0.000 1.002 139 H CA -1.308 54.742 56.048 0.003 0.000 1.460 139 H CB 1.135 30.887 29.762 -0.016 0.000 1.493 139 H HN 0.445 nan 8.280 nan 0.000 0.559 140 P HA -0.140 nan 4.420 nan 0.000 0.221 140 P C 1.524 178.898 177.300 0.123 0.000 1.145 140 P CA 0.803 63.911 63.100 0.014 0.000 0.795 140 P CB 0.390 32.040 31.700 -0.083 0.000 0.775 141 L N -0.687 120.745 121.223 0.348 0.000 2.418 141 L HA 0.023 4.366 4.340 0.005 0.000 0.218 141 L C 1.503 178.430 176.870 0.095 0.000 1.125 141 L CA 0.791 55.745 54.840 0.191 0.000 0.835 141 L CB -0.375 41.782 42.059 0.163 0.000 0.953 141 L HN -0.109 nan 8.230 nan 0.000 0.454 142 K N 1.370 121.844 120.400 0.125 0.000 3.141 142 K HA 0.183 4.506 4.320 0.005 0.000 0.248 142 K C 0.011 176.632 176.600 0.035 0.000 1.282 142 K CA 0.004 56.319 56.287 0.046 0.000 1.251 142 K CB 0.019 32.540 32.500 0.035 0.000 1.533 142 K HN 0.213 nan 8.250 nan 0.000 0.409 143 T N -2.404 112.168 114.554 0.030 0.000 2.778 143 T HA 0.707 5.060 4.350 0.005 0.000 0.293 143 T C -0.822 173.887 174.700 0.015 0.000 1.144 143 T CA -0.932 61.175 62.100 0.012 0.000 1.010 143 T CB 1.335 70.215 68.868 0.020 0.000 1.325 143 T HN 0.015 nan 8.240 nan 0.000 0.515 144 L N 0.299 121.533 121.223 0.018 0.000 2.409 144 L HA 0.690 5.033 4.340 0.005 0.000 0.262 144 L C -1.396 175.533 176.870 0.099 0.000 0.992 144 L CA -0.789 54.084 54.840 0.055 0.000 0.817 144 L CB 2.060 44.149 42.059 0.050 0.000 1.350 144 L HN 0.546 nan 8.230 nan 0.000 0.411 145 L N 1.792 123.085 121.223 0.116 0.000 2.329 145 L HA 0.736 5.079 4.340 0.005 0.000 0.279 145 L C 0.510 177.459 176.870 0.133 0.000 1.014 145 L CA -0.345 54.562 54.840 0.111 0.000 0.814 145 L CB 1.418 43.508 42.059 0.051 0.000 1.257 145 L HN 0.766 nan 8.230 nan 0.000 0.424 146 Q N 3.154 123.016 119.800 0.103 0.000 2.304 146 Q HA 0.495 4.838 4.340 0.005 0.000 0.260 146 Q C 0.526 176.450 176.000 -0.127 0.000 0.965 146 Q CA 0.509 56.239 55.803 -0.122 0.000 0.898 146 Q CB 0.243 28.903 28.738 -0.130 0.000 1.196 146 Q HN 0.796 nan 8.270 nan 0.000 0.402 147 I N -2.392 118.064 120.570 -0.189 0.000 4.770 147 I HA 0.246 4.419 4.170 0.005 0.000 0.327 147 I C 0.494 176.534 176.117 -0.129 0.000 1.271 147 I CA -0.228 61.003 61.300 -0.115 0.000 1.320 147 I CB 0.104 38.063 38.000 -0.068 0.000 1.319 147 I HN 0.841 nan 8.210 nan 0.000 0.462 152 Y N 0.613 120.912 120.300 -0.002 0.000 2.512 152 Y HA 0.798 5.351 4.550 0.005 0.000 0.348 152 Y C -0.348 175.552 175.900 0.000 0.000 0.990 152 Y CA -1.079 57.020 58.100 -0.002 0.000 1.033 152 Y CB 2.225 40.683 38.460 -0.004 0.000 1.259 152 Y HN 0.068 nan 8.280 nan 0.000 0.461 153 A N 3.153 126.063 122.820 0.151 0.000 2.449 153 A HA 0.804 5.127 4.320 0.005 0.000 0.302 153 A C -2.846 174.784 177.584 0.076 0.000 1.048 153 A CA -1.991 50.099 52.037 0.088 0.000 0.708 153 A CB 1.505 20.534 19.000 0.049 0.000 1.274 153 A HN 0.428 nan 8.150 nan 0.000 0.410 157 H N 0.873 119.949 119.070 0.010 0.000 2.670 157 H HA 0.344 4.903 4.556 0.005 0.000 0.361 157 H C 0.487 175.816 175.328 0.002 0.000 1.169 157 H CA -1.049 55.002 56.048 0.005 0.000 1.198 157 H CB 1.925 31.687 29.762 0.000 0.000 1.700 157 H HN 0.031 nan 8.280 nan 0.000 0.542 158 L N 0.775 122.080 121.223 0.137 0.000 2.093 158 L HA -0.140 4.203 4.340 0.005 0.000 0.208 158 L C 2.357 179.259 176.870 0.054 0.000 1.085 158 L CA 1.691 56.571 54.840 0.067 0.000 0.755 158 L CB -1.151 40.935 42.059 0.044 0.000 0.904 158 L HN 0.726 nan 8.230 nan 0.000 0.435 159 S N -0.911 114.828 115.700 0.066 0.000 2.400 159 S HA -0.207 4.266 4.470 0.005 0.000 0.232 159 S C 1.516 176.135 174.600 0.032 0.000 1.025 159 S CA 1.259 59.482 58.200 0.037 0.000 0.993 159 S CB -0.429 62.787 63.200 0.026 0.000 0.808 159 S HN 0.390 nan 8.310 nan 0.000 0.478 160 D N 2.123 122.556 120.400 0.054 0.000 2.149 160 D HA -0.031 4.612 4.640 0.005 0.000 0.198 160 D C 1.880 178.166 176.300 -0.023 0.000 0.990 160 D CA 1.034 55.037 54.000 0.005 0.000 0.839 160 D CB -0.436 40.362 40.800 -0.003 0.000 0.948 160 D HN 0.424 nan 8.370 nan 0.000 0.460 161 L N 0.581 121.801 121.223 -0.004 0.000 2.265 161 L HA -0.128 4.215 4.340 0.005 0.000 0.215 161 L C 1.737 178.596 176.870 -0.018 0.000 1.117 161 L CA 1.103 55.937 54.840 -0.011 0.000 0.782 161 L CB -0.217 41.840 42.059 -0.004 0.000 0.914 161 L HN 0.004 nan 8.230 nan 0.000 0.441 162 E N -1.480 118.711 120.200 -0.016 0.000 2.498 162 E HA 0.078 4.430 4.350 0.005 0.000 0.203 162 E C 0.194 176.778 176.600 -0.025 0.000 1.013 162 E CA -0.229 56.161 56.400 -0.018 0.000 0.927 162 E CB 0.505 30.198 29.700 -0.012 0.000 1.012 162 E HN 0.355 nan 8.360 nan 0.000 0.482 163 Q N 2.343 122.121 119.800 -0.037 0.000 2.288 163 Q HA 0.203 4.545 4.340 0.005 0.000 0.254 163 Q C -2.183 173.777 176.000 -0.067 0.000 0.932 163 Q CA -1.788 53.985 55.803 -0.049 0.000 0.902 163 Q CB 0.975 29.677 28.738 -0.060 0.000 1.203 163 Q HN 0.091 nan 8.270 nan 0.000 0.415 164 P HA 0.167 nan 4.420 nan 0.000 0.279 164 P C 0.018 177.275 177.300 -0.072 0.000 1.239 164 P CA -0.227 62.843 63.100 -0.049 0.000 0.789 164 P CB 1.000 32.681 31.700 -0.030 0.000 0.933 165 R N 2.408 122.868 120.500 -0.067 0.000 2.162 165 R HA -0.270 4.073 4.340 0.005 0.000 0.245 165 R C 2.406 178.676 176.300 -0.051 0.000 1.129 165 R CA 2.801 58.860 56.100 -0.069 0.000 0.940 165 R CB -1.726 28.570 30.300 -0.007 0.000 0.875 165 R HN 0.649 nan 8.270 nan 0.000 0.437 166 Q N -0.046 119.739 119.800 -0.026 0.000 2.268 166 Q HA -0.227 4.115 4.340 0.005 0.000 0.210 166 Q C 1.432 177.422 176.000 -0.017 0.000 0.988 166 Q CA 1.458 57.253 55.803 -0.013 0.000 0.883 166 Q CB -0.289 28.444 28.738 -0.008 0.000 0.911 166 Q HN 0.389 nan 8.270 nan 0.000 0.430 167 Q N 0.105 119.885 119.800 -0.033 0.000 2.398 167 Q HA 0.218 4.561 4.340 0.005 0.000 0.204 167 Q C 0.444 176.421 176.000 -0.038 0.000 0.932 167 Q CA 0.392 56.177 55.803 -0.029 0.000 0.916 167 Q CB 0.434 29.153 28.738 -0.032 0.000 1.024 167 Q HN 0.420 nan 8.270 nan 0.000 0.504 168 L N 1.208 122.387 121.223 -0.074 0.000 2.352 168 L HA 0.362 4.705 4.340 0.005 0.000 0.269 168 L C -2.066 174.812 176.870 0.013 0.000 1.034 168 L CA -2.094 52.691 54.840 -0.093 0.000 0.806 168 L CB 0.618 42.469 42.059 -0.346 0.000 1.244 168 L HN -0.133 nan 8.230 nan 0.000 0.447 169 P HA 0.015 nan 4.420 nan 0.000 0.269 169 P C -1.081 176.310 177.300 0.151 0.000 1.217 169 P CA -0.350 62.816 63.100 0.109 0.000 0.783 169 P CB 0.331 32.094 31.700 0.105 0.000 0.898 170 Q N 0.539 120.384 119.800 0.075 0.000 2.313 170 Q HA 0.416 4.759 4.340 0.005 0.000 0.266 170 Q C -0.291 175.584 176.000 -0.208 0.000 0.989 170 Q CA 0.159 55.928 55.803 -0.056 0.000 0.890 170 Q CB 0.912 29.697 28.738 0.078 0.000 1.200 170 Q HN 0.451 nan 8.270 nan 0.000 0.396 171 A N 3.441 125.934 122.820 -0.543 0.000 2.330 171 A HA 0.782 5.105 4.320 0.005 0.000 0.327 171 A C -1.123 175.947 177.584 -0.856 0.000 1.155 171 A CA -0.433 51.256 52.037 -0.580 0.000 0.803 171 A CB 0.607 19.139 19.000 -0.780 0.000 1.208 171 A HN 0.568 nan 8.150 nan 0.000 0.477 172 F N 0.556 120.440 119.950 -0.110 0.000 2.601 172 F HA 0.676 5.207 4.527 0.006 0.000 0.309 172 F C 0.375 176.130 175.800 -0.075 0.000 1.089 172 F CA -0.493 57.450 58.000 -0.094 0.000 0.940 172 F CB 2.342 41.293 39.000 -0.080 0.000 1.273 172 F HN 0.749 nan 8.300 nan 0.000 0.450 173 R N 1.294 121.865 120.500 0.118 0.000 2.686 173 R HA 0.733 5.076 4.340 0.005 0.000 0.286 173 R C -3.328 173.007 176.300 0.058 0.000 0.969 173 R CA -2.096 54.043 56.100 0.064 0.000 0.898 173 R CB 1.863 32.175 30.300 0.020 0.000 1.183 173 R HN 0.197 nan 8.270 nan 0.000 0.456 174 P HA 0.002 nan 4.420 nan 0.000 0.266 174 P C -0.526 176.783 177.300 0.015 0.000 1.195 174 P CA -0.079 63.063 63.100 0.070 0.000 0.768 174 P CB 0.501 32.362 31.700 0.269 0.000 0.838 175 N N 2.132 120.790 118.700 -0.071 0.000 2.205 175 N HA 0.091 4.833 4.740 0.005 0.000 0.201 175 N C 1.069 176.555 175.510 -0.041 0.000 1.128 175 N CA 0.133 53.148 53.050 -0.059 0.000 0.867 175 N CB 0.109 38.536 38.487 -0.101 0.000 0.996 175 N HN 0.539 nan 8.380 nan 0.000 0.503 176 G N 0.360 109.114 108.800 -0.076 0.000 2.184 176 G HA2 -0.394 3.569 3.960 0.005 0.000 0.264 176 G HA3 -0.394 3.569 3.960 0.005 0.000 0.264 176 G C 0.965 175.863 174.900 -0.004 0.000 0.975 176 G CA 0.411 45.545 45.100 0.057 0.000 0.642 176 G HN 0.621 nan 8.290 nan 0.000 0.536 177 A N -0.722 122.023 122.820 -0.124 0.000 1.930 177 A HA 0.628 4.951 4.320 0.005 0.000 0.215 177 A C 1.047 178.583 177.584 -0.079 0.000 1.176 177 A CA 1.486 53.483 52.037 -0.066 0.000 0.632 177 A CB 0.139 19.109 19.000 -0.050 0.000 0.819 177 A HN 0.917 nan 8.150 nan 0.000 0.445 178 I N -1.469 118.953 120.570 -0.246 0.000 2.607 178 I HA 0.369 4.542 4.170 0.005 0.000 0.290 178 I C -1.948 173.897 176.117 -0.452 0.000 1.129 178 I CA -0.583 60.600 61.300 -0.195 0.000 1.042 178 I CB 2.236 40.181 38.000 -0.092 0.000 1.242 178 I HN 0.142 nan 8.210 nan 0.000 0.421 179 Y N 6.173 126.378 120.300 -0.159 0.000 2.373 179 Y HA 0.536 5.088 4.550 0.004 0.000 0.327 179 Y C -0.324 175.492 175.900 -0.140 0.000 1.036 179 Y CA -0.539 57.433 58.100 -0.212 0.000 1.265 179 Y CB 1.389 39.648 38.460 -0.337 0.000 1.108 179 Y HN 0.307 nan 8.280 nan 0.000 0.471 180 I N 4.282 124.812 120.570 -0.068 0.000 2.359 180 I HA 0.403 4.576 4.170 0.005 0.000 0.294 180 I C -0.415 175.604 176.117 -0.164 0.000 0.987 180 I CA -0.415 60.766 61.300 -0.198 0.000 1.225 180 I CB 1.164 38.874 38.000 -0.484 0.000 1.366 180 I HN 0.625 nan 8.210 nan 0.000 0.466 181 N N 3.323 121.912 118.700 -0.185 0.000 2.494 181 N HA 0.178 4.920 4.740 0.005 0.000 0.270 181 N C -1.567 173.863 175.510 -0.133 0.000 1.285 181 N CA -0.702 52.309 53.050 -0.066 0.000 0.812 181 N CB 2.336 40.845 38.487 0.036 0.000 1.557 181 N HN 0.568 nan 8.380 nan 0.000 0.487 182 D N -0.293 120.161 120.400 0.090 0.000 2.383 182 D HA 0.147 4.789 4.640 0.005 0.000 0.252 182 D C 0.883 177.217 176.300 0.057 0.000 1.166 182 D CA 0.333 54.420 54.000 0.146 0.000 0.879 182 D CB 0.899 41.867 40.800 0.281 0.000 1.164 182 D HN 0.323 nan 8.370 nan 0.000 0.462 183 T N 3.193 117.767 114.554 0.033 0.000 2.635 183 T HA -0.207 4.146 4.350 0.005 0.000 0.267 183 T C 1.873 176.583 174.700 0.018 0.000 1.040 183 T CA 1.733 63.844 62.100 0.019 0.000 1.156 183 T CB -0.456 68.425 68.868 0.021 0.000 0.863 183 T HN 0.615 nan 8.240 nan 0.000 0.430 184 A N 1.356 124.194 122.820 0.031 0.000 1.940 184 A HA -0.112 4.211 4.320 0.005 0.000 0.219 184 A C 2.603 180.198 177.584 0.018 0.000 1.176 184 A CA 2.019 54.070 52.037 0.022 0.000 0.631 184 A CB -0.813 18.205 19.000 0.029 0.000 0.814 184 A HN 0.468 nan 8.150 nan 0.000 0.446 185 S N -0.510 115.211 115.700 0.034 0.000 2.368 185 S HA -0.119 4.354 4.470 0.005 0.000 0.224 185 S C 1.886 176.489 174.600 0.005 0.000 1.029 185 S CA 1.313 59.531 58.200 0.030 0.000 0.988 185 S CB -0.474 62.761 63.200 0.059 0.000 0.838 185 S HN 0.562 nan 8.310 nan 0.000 0.462 186 L N 1.493 122.712 121.223 -0.008 0.000 2.046 186 L HA -0.028 4.315 4.340 0.005 0.000 0.208 186 L C 2.004 178.826 176.870 -0.080 0.000 1.077 186 L CA 1.416 56.219 54.840 -0.061 0.000 0.747 186 L CB -0.289 41.726 42.059 -0.074 0.000 0.896 186 L HN 0.257 nan 8.230 nan 0.000 0.432 187 I N -0.205 120.335 120.570 -0.051 0.000 2.226 187 I HA -0.277 3.896 4.170 0.005 0.000 0.245 187 I C 2.687 178.780 176.117 -0.039 0.000 1.100 187 I CA 1.147 62.419 61.300 -0.048 0.000 1.374 187 I CB -0.607 37.376 38.000 -0.028 0.000 1.057 187 I HN 0.360 nan 8.210 nan 0.000 0.413 188 A N 0.677 123.483 122.820 -0.023 0.000 1.898 188 A HA -0.170 4.153 4.320 0.005 0.000 0.216 188 A C 2.079 179.652 177.584 -0.020 0.000 1.181 188 A CA 1.641 53.669 52.037 -0.015 0.000 0.620 188 A CB -0.600 18.399 19.000 -0.003 0.000 0.819 188 A HN 0.441 nan 8.150 nan 0.000 0.442 189 N N -0.880 117.806 118.700 -0.024 0.000 2.376 189 N HA -0.106 4.637 4.740 0.005 0.000 0.177 189 N C 0.049 175.529 175.510 -0.049 0.000 1.024 189 N CA 0.798 53.834 53.050 -0.023 0.000 0.893 189 N CB -0.110 38.374 38.487 -0.006 0.000 0.980 189 N HN 0.506 nan 8.380 nan 0.000 0.439 190 N N 0.204 118.852 118.700 -0.087 0.000 2.738 190 N HA -0.177 4.566 4.740 0.005 0.000 0.249 190 N C -1.287 174.120 175.510 -0.172 0.000 1.047 190 N CA 0.726 53.698 53.050 -0.129 0.000 0.707 190 N CB -1.433 37.004 38.487 -0.082 0.000 0.937 190 N HN 0.477 nan 8.380 nan 0.000 0.545 191 C N -4.160 115.005 119.300 -0.226 0.000 3.292 191 C HA 0.582 5.045 4.460 0.005 0.000 0.338 191 C C 1.041 175.883 174.990 -0.247 0.000 1.323 191 C CA -1.222 57.663 59.018 -0.221 0.000 1.232 191 C CB 0.177 27.913 27.740 -0.005 0.000 1.517 191 C HN 0.008 nan 8.230 nan 0.000 0.470 192 F N -0.234 119.742 119.950 0.043 0.000 2.664 192 F HA 0.378 4.906 4.527 0.003 0.000 0.296 192 F C 0.720 176.466 175.800 -0.090 0.000 1.125 192 F CA 0.134 58.097 58.000 -0.062 0.000 1.444 192 F CB -0.047 38.798 39.000 -0.259 0.000 1.114 192 F HN 0.394 nan 8.300 nan 0.000 0.576 193 F N 1.456 121.530 119.950 0.207 0.000 2.361 193 F HA 0.452 4.983 4.527 0.007 0.000 0.364 193 F C -0.086 175.774 175.800 0.100 0.000 1.120 193 F CA -0.975 57.123 58.000 0.164 0.000 1.102 193 F CB 0.538 39.625 39.000 0.145 0.000 1.183 193 F HN -0.312 nan 8.300 nan 0.000 0.476 194 I N 3.316 124.009 120.570 0.206 0.000 2.447 194 I HA 0.503 4.676 4.170 0.005 0.000 0.287 194 I C -0.022 176.169 176.117 0.123 0.000 1.023 194 I CA -1.070 60.313 61.300 0.140 0.000 1.083 194 I CB 1.685 39.745 38.000 0.100 0.000 1.245 194 I HN 0.600 nan 8.210 nan 0.000 0.434 195 A N 7.497 130.379 122.820 0.104 0.000 2.462 195 A HA 0.509 4.832 4.320 0.005 0.000 0.243 195 A C -2.398 175.217 177.584 0.051 0.000 1.076 195 A CA -0.857 51.227 52.037 0.078 0.000 0.773 195 A CB -0.500 18.538 19.000 0.063 0.000 1.010 195 A HN 0.464 nan 8.150 nan 0.000 0.493 196 P HA 0.293 nan 4.420 nan 0.000 0.291 196 P C -0.497 176.832 177.300 0.049 0.000 1.340 196 P CA -0.049 63.074 63.100 0.037 0.000 0.799 196 P CB 0.926 32.634 31.700 0.012 0.000 0.917 197 T N 4.303 118.908 114.554 0.085 0.000 2.834 197 T HA 0.162 4.515 4.350 0.005 0.000 0.298 197 T C 0.305 175.045 174.700 0.067 0.000 0.966 197 T CA 0.004 62.164 62.100 0.101 0.000 1.141 197 T CB 0.183 69.170 68.868 0.198 0.000 0.905 197 T HN 0.222 nan 8.240 nan 0.000 0.535 198 K N 2.782 123.206 120.400 0.039 0.000 2.156 198 K HA 0.653 4.976 4.320 0.005 0.000 0.250 198 K C -0.624 175.977 176.600 0.001 0.000 0.955 198 K CA -0.803 55.492 56.287 0.014 0.000 0.855 198 K CB 1.671 34.172 32.500 0.002 0.000 1.101 198 K HN 0.393 nan 8.250 nan 0.000 0.434 199 L N 1.855 123.060 121.223 -0.030 0.000 2.342 199 L HA 0.429 4.771 4.340 0.005 0.000 0.271 199 L C -1.100 175.735 176.870 -0.059 0.000 1.008 199 L CA -1.159 53.638 54.840 -0.071 0.000 0.818 199 L CB 1.055 43.022 42.059 -0.154 0.000 1.296 199 L HN 0.564 nan 8.230 nan 0.000 0.427 200 Y N 3.770 123.958 120.300 -0.187 0.000 2.356 200 Y HA 0.469 5.023 4.550 0.007 0.000 0.334 200 Y C -0.286 175.476 175.900 -0.230 0.000 0.958 200 Y CA -0.914 57.080 58.100 -0.177 0.000 1.196 200 Y CB 0.526 38.902 38.460 -0.140 0.000 1.137 200 Y HN 0.257 nan 8.280 nan 0.000 0.485 204 H N 0.464 119.515 119.070 -0.032 0.000 2.387 204 H HA 0.034 4.593 4.556 0.005 0.000 0.299 204 H C 2.208 177.521 175.328 -0.024 0.000 1.090 204 H CA 2.406 58.436 56.048 -0.029 0.000 1.332 204 H CB 0.073 29.818 29.762 -0.028 0.000 1.386 204 H HN 0.644 nan 8.280 nan 0.000 0.516 205 Q N 0.140 120.006 119.800 0.110 0.000 2.020 205 Q HA -0.168 4.175 4.340 0.005 0.000 0.202 205 Q C 1.166 177.191 176.000 0.041 0.000 0.982 205 Q CA 1.706 57.548 55.803 0.065 0.000 0.838 205 Q CB 0.163 28.933 28.738 0.053 0.000 0.899 205 Q HN 0.537 nan 8.270 nan 0.000 0.423 206 D N -0.508 119.909 120.400 0.030 0.000 2.348 206 D HA -0.036 4.607 4.640 0.005 0.000 0.216 206 D C 1.130 177.418 176.300 -0.019 0.000 0.970 206 D CA 0.539 54.560 54.000 0.036 0.000 0.889 206 D CB 0.111 40.952 40.800 0.067 0.000 0.912 206 D HN 0.046 nan 8.370 nan 0.000 0.524 207 S N 0.309 115.981 115.700 -0.048 0.000 2.631 207 S HA 0.116 4.589 4.470 0.005 0.000 0.217 207 S C 1.013 175.600 174.600 -0.023 0.000 0.958 207 S CA -0.433 57.726 58.200 -0.068 0.000 0.920 207 S CB 0.258 63.382 63.200 -0.128 0.000 0.776 207 S HN 0.304 nan 8.310 nan 0.000 0.517 208 I N 2.850 123.422 120.570 0.003 0.000 2.826 208 I HA -0.080 4.093 4.170 0.005 0.000 0.295 208 I C -0.294 175.827 176.117 0.006 0.000 1.213 208 I CA 0.448 61.756 61.300 0.014 0.000 1.436 208 I CB 0.477 38.484 38.000 0.013 0.000 1.348 208 I HN 0.004 nan 8.210 nan 0.000 0.570 209 D N 7.360 127.767 120.400 0.012 0.000 2.440 209 D HA 0.323 4.966 4.640 0.005 0.000 0.239 209 D C -0.679 175.628 176.300 0.012 0.000 1.084 209 D CA -0.522 53.485 54.000 0.011 0.000 0.843 209 D CB 0.935 41.746 40.800 0.017 0.000 1.097 209 D HN 0.274 nan 8.370 nan 0.000 0.531 210 I N 4.085 124.659 120.570 0.007 0.000 2.581 210 I HA 0.117 4.290 4.170 0.005 0.000 0.285 210 I C 1.154 177.278 176.117 0.011 0.000 1.129 210 I CA 0.691 61.996 61.300 0.008 0.000 1.397 210 I CB 0.906 38.909 38.000 0.005 0.000 1.399 210 I HN 0.523 nan 8.210 nan 0.000 0.537 211 D N 2.386 122.793 120.400 0.012 0.000 2.318 211 D HA 0.041 4.684 4.640 0.005 0.000 0.294 211 D C 0.442 176.749 176.300 0.012 0.000 1.091 211 D CA 0.596 54.604 54.000 0.013 0.000 0.883 211 D CB 0.943 41.752 40.800 0.015 0.000 1.545 211 D HN 0.550 nan 8.370 nan 0.000 0.513 212 T N -1.657 112.904 114.554 0.011 0.000 2.910 212 T HA 0.374 4.727 4.350 0.005 0.000 0.287 212 T C 0.962 175.669 174.700 0.010 0.000 1.050 212 T CA -0.431 61.675 62.100 0.011 0.000 1.011 212 T CB 2.429 71.304 68.868 0.011 0.000 1.195 212 T HN -0.253 nan 8.240 nan 0.000 0.540 213 E N -0.379 119.827 120.200 0.010 0.000 2.153 213 E HA -0.062 4.291 4.350 0.005 0.000 0.194 213 E C 1.750 178.356 176.600 0.009 0.000 0.988 213 E CA 1.018 57.424 56.400 0.010 0.000 0.811 213 E CB -0.456 29.250 29.700 0.010 0.000 0.746 213 E HN 0.558 nan 8.360 nan 0.000 0.466 214 L N 0.934 122.162 121.223 0.009 0.000 1.994 214 L HA -0.166 4.177 4.340 0.005 0.000 0.208 214 L C 1.486 178.360 176.870 0.007 0.000 1.071 214 L CA 2.141 56.986 54.840 0.008 0.000 0.745 214 L CB -0.729 41.334 42.059 0.007 0.000 0.892 214 L HN 0.112 nan 8.230 nan 0.000 0.431 215 D N -0.409 119.996 120.400 0.008 0.000 2.133 215 D HA -0.236 4.407 4.640 0.005 0.000 0.195 215 D C 2.234 178.536 176.300 0.003 0.000 0.997 215 D CA 1.568 55.572 54.000 0.007 0.000 0.840 215 D CB -0.167 40.638 40.800 0.009 0.000 0.947 215 D HN 0.289 nan 8.370 nan 0.000 0.452 216 L N 1.194 122.420 121.223 0.005 0.000 2.017 216 L HA -0.201 4.142 4.340 0.005 0.000 0.208 216 L C 2.391 179.263 176.870 0.004 0.000 1.073 216 L CA 1.700 56.543 54.840 0.005 0.000 0.745 216 L CB -0.615 41.451 42.059 0.012 0.000 0.894 216 L HN 0.011 nan 8.230 nan 0.000 0.432 217 Q N -1.351 118.453 119.800 0.006 0.000 2.046 217 Q HA -0.276 4.067 4.340 0.005 0.000 0.200 217 Q C 2.207 178.209 176.000 0.003 0.000 0.975 217 Q CA 1.773 57.580 55.803 0.007 0.000 0.836 217 Q CB -0.285 28.457 28.738 0.008 0.000 0.896 217 Q HN 0.614 nan 8.270 nan 0.000 0.428 218 Q N 0.397 120.198 119.800 0.003 0.000 2.045 218 Q HA -0.225 4.118 4.340 0.005 0.000 0.206 218 Q C 2.003 178.002 176.000 -0.001 0.000 0.991 218 Q CA 1.681 57.485 55.803 0.002 0.000 0.851 218 Q CB -0.178 28.562 28.738 0.003 0.000 0.911 218 Q HN 0.391 nan 8.270 nan 0.000 0.418 219 A N 0.420 123.236 122.820 -0.007 0.000 1.969 219 A HA -0.200 4.123 4.320 0.005 0.000 0.218 219 A C 1.791 179.359 177.584 -0.026 0.000 1.169 219 A CA 1.525 53.551 52.037 -0.019 0.000 0.635 219 A CB -0.533 18.448 19.000 -0.032 0.000 0.810 219 A HN 0.604 nan 8.150 nan 0.000 0.445 220 E N -0.309 119.881 120.200 -0.017 0.000 2.338 220 E HA -0.168 4.185 4.350 0.005 0.000 0.197 220 E C 1.470 178.070 176.600 -0.000 0.000 1.007 220 E CA 1.185 57.580 56.400 -0.009 0.000 0.849 220 E CB -0.061 29.643 29.700 0.006 0.000 0.774 220 E HN 0.672 nan 8.360 nan 0.000 0.506 221 N N -0.193 118.507 118.700 0.000 0.000 2.305 221 N HA 0.047 4.790 4.740 0.005 0.000 0.179 221 N C 1.485 176.998 175.510 0.004 0.000 1.019 221 N CA 0.641 53.693 53.050 0.004 0.000 0.869 221 N CB 0.072 38.561 38.487 0.004 0.000 1.000 221 N HN 0.117 nan 8.380 nan 0.000 0.431 222 I N 0.946 121.517 120.570 0.002 0.000 2.623 222 I HA -0.200 3.973 4.170 0.005 0.000 0.261 222 I C 0.686 176.806 176.117 0.005 0.000 1.204 222 I CA 0.526 61.829 61.300 0.005 0.000 1.444 222 I CB -0.370 37.634 38.000 0.007 0.000 1.094 222 I HN 0.111 nan 8.210 nan 0.000 0.451 223 L N 0.000 121.223 121.223 0.000 0.000 2.949 223 L HA 0.000 4.343 4.340 0.005 0.000 0.249 223 L CA 0.000 54.842 54.840 0.003 0.000 0.813 223 L CB 0.000 42.060 42.059 0.001 0.000 0.961 223 L HN 0.000 nan 8.230 nan 0.000 0.502