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 1zd1_1_A DATA FIRST_RESID 13 DATA SEQUENCE GEFESKYFEF HGVRLPPFCR GKMEEIANFP VRPSDVWIVT YPKSGTSLLQ DATA SEQUENCE EVVYLVSQGX XXXXXXXXXX XEQLPVLEYP QPGLDIIKEL TSPRLIKSHL DATA SEQUENCE PYRFLPSDLH NGDSKVIYMA RNPKDLVVSY YQFHXXXXXX XXXGTFQEFC DATA SEQUENCE RRFMNDKLGY GSWFEHVQEF WEHRMDSNVL FLKYEDMHRD LVTMVEQLAR DATA SEQUENCE FLGVSCDKAQ LEALTEHCHQ LVDQCCNAEA LPVGRGRVGL WKDIFTVSMN DATA SEQUENCE EKFDLVYKQK MGKCDLTFDF YL 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 13 G C 0.000 175.069 174.900 0.281 0.000 0.946 13 G CA 0.000 45.213 45.100 0.188 0.000 0.502 14 E N 0.383 120.712 120.200 0.215 0.000 2.476 14 E HA 0.196 4.543 4.350 -0.003 0.000 0.191 14 E C -0.029 176.684 176.600 0.187 0.000 1.064 14 E CA -0.621 55.895 56.400 0.194 0.000 0.866 14 E CB 0.222 30.013 29.700 0.151 0.000 0.952 14 E HN 0.290 nan 8.360 nan 0.000 0.492 15 F N 2.672 122.665 119.950 0.073 0.000 2.612 15 F HA -0.126 4.398 4.527 -0.004 0.000 0.389 15 F C 0.788 176.610 175.800 0.037 0.000 1.055 15 F CA 0.595 58.625 58.000 0.050 0.000 1.232 15 F CB 0.123 39.152 39.000 0.048 0.000 1.044 15 F HN 0.070 nan 8.300 nan 0.000 0.560 16 E N 3.120 123.003 120.200 -0.528 0.000 2.791 16 E HA -0.311 4.037 4.350 -0.003 0.000 0.271 16 E C 0.657 177.147 176.600 -0.184 0.000 1.044 16 E CA 0.708 56.845 56.400 -0.438 0.000 0.814 16 E CB -1.494 27.900 29.700 -0.510 0.000 1.400 16 E HN 0.860 nan 8.360 nan 0.000 0.423 17 S N -2.037 113.602 115.700 -0.102 0.000 3.382 17 S HA -0.304 4.164 4.470 -0.003 0.000 0.293 17 S C 1.185 175.746 174.600 -0.064 0.000 1.262 17 S CA 1.582 59.751 58.200 -0.052 0.000 0.969 17 S CB -0.752 62.406 63.200 -0.070 0.000 1.136 17 S HN 0.509 nan 8.310 nan 0.000 0.635 18 K N -0.677 119.688 120.400 -0.059 0.000 2.103 18 K HA -0.093 4.225 4.320 -0.003 0.000 0.207 18 K C 0.167 176.470 176.600 -0.494 0.000 1.048 18 K CA 1.449 57.605 56.287 -0.218 0.000 0.930 18 K CB 0.067 32.483 32.500 -0.140 0.000 0.716 18 K HN 0.537 nan 8.250 nan 0.000 0.444 19 Y N -1.978 118.344 120.300 0.036 0.000 2.638 19 Y HA 0.347 4.895 4.550 -0.002 0.000 0.339 19 Y C -0.972 174.983 175.900 0.091 0.000 1.084 19 Y CA -1.407 56.707 58.100 0.023 0.000 1.068 19 Y CB 1.359 39.829 38.460 0.016 0.000 1.294 19 Y HN -0.113 nan 8.280 nan 0.000 0.480 20 F N 1.818 121.828 119.950 0.099 0.000 2.460 20 F HA 0.541 5.065 4.527 -0.004 0.000 0.341 20 F C -0.789 175.053 175.800 0.069 0.000 1.130 20 F CA -1.276 56.740 58.000 0.027 0.000 0.962 20 F CB 1.255 40.212 39.000 -0.072 0.000 1.171 20 F HN 0.472 nan 8.300 nan 0.000 0.436 21 E N 6.022 126.065 120.200 -0.262 0.000 2.130 21 E HA 0.334 4.681 4.350 -0.003 0.000 0.284 21 E C -2.034 174.243 176.600 -0.539 0.000 1.018 21 E CA -0.124 56.094 56.400 -0.303 0.000 0.817 21 E CB 0.443 30.082 29.700 -0.101 0.000 1.078 21 E HN 0.477 nan 8.360 nan 0.000 0.396 22 F N 5.802 125.325 119.950 -0.711 0.000 2.496 22 F HA 0.296 4.821 4.527 -0.003 0.000 0.341 22 F C -0.474 175.176 175.800 -0.249 0.000 1.134 22 F CA -0.686 56.879 58.000 -0.725 0.000 0.968 22 F CB 0.607 38.993 39.000 -1.024 0.000 1.205 22 F HN 0.654 nan 8.300 nan 0.000 0.436 23 H N 3.797 122.598 119.070 -0.449 0.000 2.655 23 H HA -0.190 4.364 4.556 -0.003 0.000 0.313 23 H C 1.380 176.701 175.328 -0.012 0.000 1.141 23 H CA 1.153 57.060 56.048 -0.236 0.000 1.138 23 H CB -1.230 28.372 29.762 -0.268 0.000 1.446 23 H HN 1.178 nan 8.280 nan 0.000 0.415 24 G N -1.527 107.278 108.800 0.008 0.000 2.141 24 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.242 24 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.242 24 G C 0.078 175.018 174.900 0.066 0.000 0.982 24 G CA 0.150 45.267 45.100 0.028 0.000 0.662 24 G HN 0.513 nan 8.290 nan 0.000 0.527 25 V N 0.511 120.494 119.914 0.115 0.000 2.588 25 V HA 0.567 4.685 4.120 -0.003 0.000 0.304 25 V C 0.609 176.748 176.094 0.074 0.000 1.042 25 V CA -0.986 61.419 62.300 0.175 0.000 0.877 25 V CB 1.873 33.955 31.823 0.433 0.000 0.996 25 V HN 0.432 nan 8.190 nan 0.000 0.425 26 R N 4.884 125.395 120.500 0.020 0.000 2.242 26 R HA 0.567 4.905 4.340 -0.003 0.000 0.334 26 R C -1.266 175.022 176.300 -0.020 0.000 1.071 26 R CA -0.206 55.852 56.100 -0.070 0.000 0.922 26 R CB 0.249 30.407 30.300 -0.236 0.000 1.023 26 R HN 0.673 nan 8.270 nan 0.000 0.458 27 L N 6.200 127.412 121.223 -0.018 0.000 2.322 27 L HA 0.578 4.916 4.340 -0.003 0.000 0.269 27 L C -2.058 174.775 176.870 -0.062 0.000 1.012 27 L CA -2.877 51.905 54.840 -0.098 0.000 0.815 27 L CB 2.022 44.056 42.059 -0.043 0.000 1.295 27 L HN 0.515 nan 8.230 nan 0.000 0.438 28 P HA 0.034 nan 4.420 nan 0.000 0.270 28 P C -2.015 174.993 177.300 -0.486 0.000 1.223 28 P CA -0.955 61.803 63.100 -0.570 0.000 0.785 28 P CB 0.045 30.906 31.700 -1.397 0.000 0.923 29 P HA -0.176 nan 4.420 nan 0.000 0.221 29 P C 0.989 178.157 177.300 -0.219 0.000 1.145 29 P CA 1.644 64.619 63.100 -0.207 0.000 0.795 29 P CB -0.482 31.119 31.700 -0.164 0.000 0.775 30 F N -1.820 118.100 119.950 -0.050 0.000 2.748 30 F HA 0.125 4.650 4.527 -0.004 0.000 0.299 30 F C 1.895 177.653 175.800 -0.070 0.000 1.154 30 F CA -0.363 57.598 58.000 -0.065 0.000 1.446 30 F CB -2.142 36.833 39.000 -0.042 0.000 1.112 30 F HN -0.137 nan 8.300 nan 0.000 0.584 31 C N 0.544 119.808 119.300 -0.060 0.000 2.481 31 C HA 0.085 4.543 4.460 -0.003 0.000 0.275 31 C C 1.693 176.447 174.990 -0.393 0.000 1.419 31 C CA -0.263 58.742 59.018 -0.022 0.000 1.773 31 C CB -1.451 26.347 27.740 0.096 0.000 1.862 31 C HN 0.368 nan 8.230 nan 0.000 0.530 32 R N 0.547 120.601 120.500 -0.744 0.000 2.570 32 R HA 0.350 4.688 4.340 -0.003 0.000 0.277 32 R C 1.207 177.154 176.300 -0.588 0.000 1.039 32 R CA 1.252 56.603 56.100 -1.248 0.000 1.065 32 R CB 0.016 29.719 30.300 -0.996 0.000 0.964 32 R HN 0.521 nan 8.270 nan 0.000 0.428 33 G N 3.346 111.835 108.800 -0.517 0.000 2.141 33 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.242 33 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.242 33 G C 0.260 175.061 174.900 -0.164 0.000 0.982 33 G CA 0.694 45.645 45.100 -0.249 0.000 0.662 33 G HN 0.711 nan 8.290 nan 0.000 0.527 34 K N -1.293 118.994 120.400 -0.189 0.000 2.562 34 K HA 0.481 4.799 4.320 -0.003 0.000 0.201 34 K C 1.709 178.259 176.600 -0.084 0.000 1.131 34 K CA -0.298 55.937 56.287 -0.086 0.000 1.059 34 K CB -0.019 32.459 32.500 -0.037 0.000 0.913 34 K HN 0.134 nan 8.250 nan 0.000 0.563 35 M N 0.981 120.474 119.600 -0.178 0.000 2.349 35 M HA 0.016 4.494 4.480 -0.003 0.000 0.266 35 M C 0.817 177.115 176.300 -0.005 0.000 1.076 35 M CA 1.511 56.690 55.300 -0.203 0.000 1.126 35 M CB -0.516 31.629 32.600 -0.759 0.000 1.392 35 M HN 0.202 nan 8.290 nan 0.000 0.440 36 E N 1.009 121.229 120.200 0.033 0.000 2.028 36 E HA -0.161 4.187 4.350 -0.003 0.000 0.191 36 E C 1.873 178.521 176.600 0.080 0.000 0.988 36 E CA 1.193 57.644 56.400 0.085 0.000 0.799 36 E CB -0.449 29.300 29.700 0.081 0.000 0.755 36 E HN 0.365 nan 8.360 nan 0.000 0.447 37 E N 0.660 120.901 120.200 0.069 0.000 2.130 37 E HA -0.176 4.172 4.350 -0.003 0.000 0.196 37 E C 2.096 178.793 176.600 0.160 0.000 0.998 37 E CA 0.964 57.427 56.400 0.105 0.000 0.806 37 E CB -0.410 29.348 29.700 0.097 0.000 0.738 37 E HN 0.327 nan 8.360 nan 0.000 0.459 38 I N 0.446 121.087 120.570 0.119 0.000 2.286 38 I HA -0.218 3.950 4.170 -0.003 0.000 0.245 38 I C 2.275 178.459 176.117 0.112 0.000 1.104 38 I CA 0.924 62.295 61.300 0.118 0.000 1.397 38 I CB -0.337 37.700 38.000 0.062 0.000 1.072 38 I HN 0.094 nan 8.210 nan 0.000 0.417 39 A N 1.076 123.955 122.820 0.099 0.000 1.892 39 A HA -0.239 4.079 4.320 -0.003 0.000 0.218 39 A C 1.937 179.555 177.584 0.056 0.000 1.188 39 A CA 2.115 54.199 52.037 0.077 0.000 0.631 39 A CB -0.672 18.402 19.000 0.123 0.000 0.822 39 A HN 0.425 nan 8.150 nan 0.000 0.447 40 N N -1.306 117.448 118.700 0.089 0.000 2.515 40 N HA 0.031 4.769 4.740 -0.003 0.000 0.185 40 N C 0.057 175.626 175.510 0.098 0.000 1.109 40 N CA -0.112 52.981 53.050 0.073 0.000 0.903 40 N CB -0.456 38.071 38.487 0.067 0.000 0.969 40 N HN 0.464 nan 8.380 nan 0.000 0.450 41 F N 3.709 123.664 119.950 0.009 0.000 2.580 41 F HA 0.013 4.539 4.527 -0.003 0.000 0.398 41 F C -1.879 173.947 175.800 0.043 0.000 1.023 41 F CA -1.717 56.312 58.000 0.048 0.000 1.188 41 F CB 0.451 39.509 39.000 0.097 0.000 1.005 41 F HN -0.015 nan 8.300 nan 0.000 0.546 42 P HA 0.141 nan 4.420 nan 0.000 0.282 42 P C -0.864 176.333 177.300 -0.173 0.000 1.274 42 P CA -0.089 62.861 63.100 -0.251 0.000 0.770 42 P CB 1.121 32.679 31.700 -0.236 0.000 0.867 43 V N 5.761 125.700 119.914 0.041 0.000 2.509 43 V HA 0.278 4.396 4.120 -0.003 0.000 0.284 43 V C 0.990 177.163 176.094 0.132 0.000 1.047 43 V CA -0.463 61.969 62.300 0.220 0.000 0.952 43 V CB 0.781 32.696 31.823 0.153 0.000 0.988 43 V HN 0.453 nan 8.190 nan 0.000 0.469 44 R N 5.958 126.564 120.500 0.176 0.000 2.428 44 R HA 0.331 4.669 4.340 -0.003 0.000 0.294 44 R C -1.691 174.678 176.300 0.115 0.000 1.000 44 R CA -1.746 54.414 56.100 0.100 0.000 0.960 44 R CB 0.978 31.319 30.300 0.069 0.000 1.076 44 R HN 0.452 nan 8.270 nan 0.000 0.475 45 P HA -0.141 nan 4.420 nan 0.000 0.225 45 P C 0.612 177.944 177.300 0.054 0.000 1.148 45 P CA 1.195 64.329 63.100 0.057 0.000 0.779 45 P CB 0.253 31.969 31.700 0.027 0.000 0.780 46 S N -2.723 113.007 115.700 0.049 0.000 2.556 46 S HA 0.085 4.553 4.470 -0.003 0.000 0.216 46 S C 0.550 175.172 174.600 0.036 0.000 0.970 46 S CA -0.497 57.719 58.200 0.027 0.000 0.912 46 S CB -0.662 62.544 63.200 0.010 0.000 0.790 46 S HN -0.053 nan 8.310 nan 0.000 0.504 47 D N 1.979 122.430 120.400 0.085 0.000 2.423 47 D HA 0.325 4.963 4.640 -0.003 0.000 0.238 47 D C -0.522 175.828 176.300 0.082 0.000 1.142 47 D CA 0.189 54.226 54.000 0.061 0.000 0.884 47 D CB 1.362 42.307 40.800 0.242 0.000 1.199 47 D HN 0.060 nan 8.370 nan 0.000 0.438 48 V N 2.584 122.475 119.914 -0.038 0.000 2.443 48 V HA 0.255 4.373 4.120 -0.003 0.000 0.293 48 V C -0.851 175.203 176.094 -0.066 0.000 1.021 48 V CA -0.842 61.490 62.300 0.054 0.000 0.848 48 V CB 1.073 32.933 31.823 0.060 0.000 0.998 48 V HN 0.450 nan 8.190 nan 0.000 0.424 49 W N 5.314 126.677 121.300 0.106 0.000 2.349 49 W HA 0.696 5.354 4.660 -0.003 0.000 0.309 49 W C -0.192 176.379 176.519 0.086 0.000 1.083 49 W CA -0.482 56.912 57.345 0.082 0.000 1.224 49 W CB 1.265 30.782 29.460 0.095 0.000 1.256 49 W HN 0.353 nan 8.180 nan 0.000 0.461 50 I N 4.669 125.351 120.570 0.187 0.000 2.330 50 I HA 0.313 4.481 4.170 -0.003 0.000 0.289 50 I C -0.422 175.726 176.117 0.050 0.000 1.001 50 I CA -0.897 60.460 61.300 0.096 0.000 1.193 50 I CB 0.677 38.690 38.000 0.022 0.000 1.345 50 I HN -0.036 nan 8.210 nan 0.000 0.461 51 V N 4.934 124.851 119.914 0.004 0.000 2.513 51 V HA 0.661 4.779 4.120 -0.003 0.000 0.299 51 V C 0.084 176.025 176.094 -0.255 0.000 1.035 51 V CA -0.401 61.864 62.300 -0.058 0.000 0.889 51 V CB 2.024 33.823 31.823 -0.041 0.000 0.988 51 V HN 0.857 nan 8.190 nan 0.000 0.440 52 T N 0.852 115.355 114.554 -0.084 0.000 2.916 52 T HA 0.546 4.894 4.350 -0.003 0.000 0.305 52 T C -0.939 173.854 174.700 0.155 0.000 1.119 52 T CA -0.652 61.387 62.100 -0.103 0.000 1.008 52 T CB 1.252 70.116 68.868 -0.007 0.000 1.129 52 T HN 0.397 nan 8.240 nan 0.000 0.480 53 Y N 3.714 123.998 120.300 -0.026 0.000 2.597 53 Y HA 0.311 4.859 4.550 -0.003 0.000 0.336 53 Y C -2.011 173.769 175.900 -0.200 0.000 1.216 53 Y CA -1.177 56.839 58.100 -0.140 0.000 1.463 53 Y CB 0.560 39.064 38.460 0.075 0.000 1.303 53 Y HN 0.475 nan 8.280 nan 0.000 0.576 54 P HA -0.055 nan 4.420 nan 0.000 0.266 54 P C -0.847 176.177 177.300 -0.462 0.000 1.195 54 P CA 0.388 62.952 63.100 -0.893 0.000 0.768 54 P CB 0.377 31.682 31.700 -0.658 0.000 0.838 55 K N -0.035 120.015 120.400 -0.584 0.000 3.069 55 K HA -0.153 4.165 4.320 -0.003 0.000 0.267 55 K C 0.718 177.260 176.600 -0.097 0.000 1.082 55 K CA 0.979 56.962 56.287 -0.507 0.000 0.782 55 K CB -2.393 29.508 32.500 -0.998 0.000 1.230 55 K HN 0.611 nan 8.250 nan 0.000 0.488 56 S N -0.701 114.981 115.700 -0.030 0.000 2.593 56 S HA 0.218 4.686 4.470 -0.003 0.000 0.217 56 S C 1.332 175.887 174.600 -0.074 0.000 0.966 56 S CA 0.187 58.406 58.200 0.031 0.000 0.914 56 S CB 0.665 63.908 63.200 0.072 0.000 0.776 56 S HN 0.787 nan 8.310 nan 0.000 0.523 57 G N 2.042 110.808 108.800 -0.057 0.000 2.221 57 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.265 57 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.265 57 G C 0.504 175.221 174.900 -0.304 0.000 1.041 57 G CA 0.534 45.564 45.100 -0.116 0.000 0.807 57 G HN 0.945 nan 8.290 nan 0.000 0.502 58 T N -3.187 111.224 114.554 -0.239 0.000 3.122 58 T HA 0.406 4.753 4.350 -0.003 0.000 0.250 58 T C 2.110 176.809 174.700 -0.002 0.000 1.067 58 T CA 1.115 63.075 62.100 -0.233 0.000 0.966 58 T CB 0.327 69.140 68.868 -0.093 0.000 1.002 58 T HN 0.268 nan 8.240 nan 0.000 0.542 59 S N 1.477 117.181 115.700 0.007 0.000 2.409 59 S HA -0.146 4.322 4.470 -0.003 0.000 0.237 59 S C 1.645 176.291 174.600 0.076 0.000 1.060 59 S CA 1.416 59.642 58.200 0.043 0.000 1.052 59 S CB -0.518 62.702 63.200 0.034 0.000 0.871 59 S HN 0.447 nan 8.310 nan 0.000 0.465 60 L N 0.808 122.109 121.223 0.130 0.000 2.109 60 L HA 0.104 4.441 4.340 -0.003 0.000 0.207 60 L C 1.955 178.905 176.870 0.135 0.000 1.086 60 L CA 1.235 56.164 54.840 0.148 0.000 0.760 60 L CB -0.575 41.620 42.059 0.226 0.000 0.910 60 L HN 0.277 nan 8.230 nan 0.000 0.437 61 L N -0.711 120.620 121.223 0.180 0.000 2.191 61 L HA -0.195 4.143 4.340 -0.003 0.000 0.212 61 L C 2.355 179.280 176.870 0.091 0.000 1.103 61 L CA 1.646 56.558 54.840 0.119 0.000 0.769 61 L CB -0.699 41.464 42.059 0.173 0.000 0.908 61 L HN 0.430 nan 8.230 nan 0.000 0.438 62 Q N -0.756 119.096 119.800 0.086 0.000 2.119 62 Q HA -0.197 4.141 4.340 -0.003 0.000 0.201 62 Q C 2.047 178.106 176.000 0.099 0.000 0.972 62 Q CA 1.751 57.597 55.803 0.072 0.000 0.847 62 Q CB -0.108 28.657 28.738 0.044 0.000 0.903 62 Q HN 0.614 nan 8.270 nan 0.000 0.433 63 E N -0.031 120.224 120.200 0.092 0.000 2.106 63 E HA -0.141 4.207 4.350 -0.003 0.000 0.192 63 E C 2.050 178.743 176.600 0.154 0.000 0.984 63 E CA 1.015 57.482 56.400 0.112 0.000 0.806 63 E CB 0.137 29.879 29.700 0.071 0.000 0.750 63 E HN 0.105 nan 8.360 nan 0.000 0.458 64 V N 0.687 120.669 119.914 0.112 0.000 2.358 64 V HA -0.227 3.890 4.120 -0.003 0.000 0.246 64 V C 2.288 178.442 176.094 0.099 0.000 1.047 64 V CA 1.252 63.609 62.300 0.096 0.000 1.035 64 V CB -0.278 31.581 31.823 0.061 0.000 0.658 64 V HN 0.140 nan 8.190 nan 0.000 0.452 65 V N -0.674 119.303 119.914 0.104 0.000 2.295 65 V HA -0.320 3.798 4.120 -0.003 0.000 0.246 65 V C 2.212 178.366 176.094 0.101 0.000 1.049 65 V CA 2.619 64.980 62.300 0.101 0.000 1.024 65 V CB -0.838 31.047 31.823 0.105 0.000 0.648 65 V HN 0.680 nan 8.190 nan 0.000 0.447 66 Y N 0.334 120.650 120.300 0.026 0.000 2.128 66 Y HA -0.267 4.282 4.550 -0.002 0.000 0.284 66 Y C 2.326 178.238 175.900 0.019 0.000 1.154 66 Y CA 1.981 60.090 58.100 0.014 0.000 1.149 66 Y CB -0.315 38.146 38.460 0.003 0.000 0.976 66 Y HN 0.157 nan 8.280 nan 0.000 0.505 67 L N -0.819 120.449 121.223 0.075 0.000 2.042 67 L HA -0.249 4.088 4.340 -0.003 0.000 0.210 67 L C 2.280 179.107 176.870 -0.073 0.000 1.076 67 L CA 1.572 56.407 54.840 -0.009 0.000 0.749 67 L CB -0.479 41.645 42.059 0.108 0.000 0.893 67 L HN 0.222 nan 8.230 nan 0.000 0.432 68 V N -0.772 119.130 119.914 -0.019 0.000 2.295 68 V HA -0.220 3.898 4.120 -0.003 0.000 0.246 68 V C 1.699 177.763 176.094 -0.049 0.000 1.049 68 V CA 1.526 63.823 62.300 -0.004 0.000 1.024 68 V CB -0.819 31.028 31.823 0.040 0.000 0.648 68 V HN 0.688 nan 8.190 nan 0.000 0.447 69 S N 2.438 118.083 115.700 -0.092 0.000 3.944 69 S HA 0.151 4.619 4.470 -0.003 0.000 0.215 69 S C 0.438 174.918 174.600 -0.200 0.000 1.220 69 S CA 0.263 58.392 58.200 -0.118 0.000 0.950 69 S CB -0.781 62.360 63.200 -0.100 0.000 1.615 69 S HN 0.890 nan 8.310 nan 0.000 0.466 70 Q N -0.436 119.284 119.800 -0.135 0.000 2.144 70 Q HA 0.086 4.424 4.340 -0.003 0.000 0.154 70 Q C -0.090 175.870 176.000 -0.066 0.000 0.511 70 Q CA -0.289 55.440 55.803 -0.124 0.000 1.022 70 Q CB -1.279 27.337 28.738 -0.203 0.000 1.378 70 Q HN 0.606 nan 8.270 nan 0.000 0.323 85 Q N 0.126 119.884 119.800 -0.070 0.000 2.259 85 Q HA 0.272 4.610 4.340 -0.003 0.000 0.201 85 Q C 0.269 176.212 176.000 -0.095 0.000 0.938 85 Q CA 0.367 56.112 55.803 -0.097 0.000 0.872 85 Q CB 0.888 29.532 28.738 -0.156 0.000 0.971 85 Q HN 0.185 nan 8.270 nan 0.000 0.494 86 L N 3.977 125.144 121.223 -0.094 0.000 2.290 86 L HA 0.319 4.656 4.340 -0.003 0.000 0.284 86 L C -2.064 174.744 176.870 -0.103 0.000 1.078 86 L CA -1.571 53.212 54.840 -0.096 0.000 0.815 86 L CB 0.642 42.645 42.059 -0.093 0.000 1.162 86 L HN 0.039 nan 8.230 nan 0.000 0.435 87 P HA 0.165 nan 4.420 nan 0.000 0.279 87 P C -0.756 176.420 177.300 -0.207 0.000 1.239 87 P CA -0.350 62.674 63.100 -0.127 0.000 0.789 87 P CB 1.579 33.212 31.700 -0.113 0.000 0.933 88 V N 4.753 124.514 119.914 -0.254 0.000 2.383 88 V HA 0.023 4.141 4.120 -0.003 0.000 0.275 88 V C 1.953 177.891 176.094 -0.259 0.000 1.036 88 V CA -0.448 61.601 62.300 -0.418 0.000 0.889 88 V CB 0.895 32.123 31.823 -0.992 0.000 0.985 88 V HN 0.517 nan 8.190 nan 0.000 0.459 89 L N 4.433 125.538 121.223 -0.196 0.000 2.021 89 L HA -0.196 4.141 4.340 -0.003 0.000 0.215 89 L C 2.350 179.195 176.870 -0.042 0.000 1.074 89 L CA 2.368 57.127 54.840 -0.136 0.000 0.760 89 L CB -0.308 41.731 42.059 -0.032 0.000 0.889 89 L HN 0.920 nan 8.230 nan 0.000 0.433 90 E N -2.139 118.094 120.200 0.055 0.000 2.474 90 E HA -0.095 4.253 4.350 -0.003 0.000 0.195 90 E C 0.257 177.057 176.600 0.334 0.000 1.039 90 E CA -0.267 56.268 56.400 0.226 0.000 0.881 90 E CB -0.468 29.445 29.700 0.354 0.000 0.970 90 E HN 0.561 nan 8.360 nan 0.000 0.486 91 Y N 1.389 121.661 120.300 -0.047 0.000 2.379 91 Y HA 0.043 4.592 4.550 -0.002 0.000 0.337 91 Y C -1.082 174.672 175.900 -0.242 0.000 1.238 91 Y CA -2.155 55.753 58.100 -0.320 0.000 1.405 91 Y CB 0.583 38.880 38.460 -0.272 0.000 1.310 91 Y HN -0.073 nan 8.280 nan 0.000 0.569 92 P HA -0.209 nan 4.420 nan 0.000 0.216 92 P C -0.543 176.722 177.300 -0.059 0.000 1.154 92 P CA 1.702 64.725 63.100 -0.128 0.000 0.865 92 P CB 0.210 31.789 31.700 -0.203 0.000 0.789 93 Q N -1.659 118.111 119.800 -0.050 0.000 2.365 93 Q HA 0.251 4.589 4.340 -0.003 0.000 0.269 93 Q C -1.970 174.043 176.000 0.020 0.000 1.061 93 Q CA -1.931 53.863 55.803 -0.015 0.000 0.816 93 Q CB 1.408 30.129 28.738 -0.028 0.000 1.325 93 Q HN 0.114 nan 8.270 nan 0.000 0.446 94 P HA 0.065 nan 4.420 nan 0.000 0.245 94 P C 0.163 177.466 177.300 0.006 0.000 1.206 94 P CA 0.707 63.806 63.100 -0.001 0.000 0.781 94 P CB 0.629 32.327 31.700 -0.004 0.000 0.994 95 G N -0.008 108.799 108.800 0.011 0.000 2.570 95 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.686 95 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.686 95 G C 0.157 175.083 174.900 0.043 0.000 1.257 95 G CA -0.515 44.599 45.100 0.023 0.000 0.846 95 G HN 0.097 nan 8.290 nan 0.000 0.627 96 L N 0.143 121.406 121.223 0.068 0.000 2.141 96 L HA 0.011 4.349 4.340 -0.003 0.000 0.209 96 L C 2.549 179.536 176.870 0.196 0.000 1.094 96 L CA 1.662 56.588 54.840 0.144 0.000 0.763 96 L CB -0.298 41.867 42.059 0.177 0.000 0.908 96 L HN 0.624 nan 8.230 nan 0.000 0.437 97 D N 0.099 120.570 120.400 0.119 0.000 2.117 97 D HA -0.160 4.478 4.640 -0.003 0.000 0.197 97 D C 2.280 178.629 176.300 0.080 0.000 0.987 97 D CA 1.144 55.199 54.000 0.092 0.000 0.829 97 D CB 0.026 40.859 40.800 0.056 0.000 0.961 97 D HN 0.142 nan 8.370 nan 0.000 0.460 98 I N 1.138 121.746 120.570 0.064 0.000 2.142 98 I HA -0.205 3.963 4.170 -0.003 0.000 0.240 98 I C 2.543 178.701 176.117 0.069 0.000 1.078 98 I CA 0.799 62.127 61.300 0.048 0.000 1.343 98 I CB -0.925 37.091 38.000 0.027 0.000 1.046 98 I HN 0.036 nan 8.210 nan 0.000 0.405 99 I N 0.763 121.393 120.570 0.099 0.000 2.264 99 I HA -0.326 3.842 4.170 -0.003 0.000 0.248 99 I C 2.398 178.658 176.117 0.240 0.000 1.111 99 I CA 1.368 62.756 61.300 0.147 0.000 1.382 99 I CB -0.550 37.512 38.000 0.104 0.000 1.060 99 I HN 0.216 nan 8.210 nan 0.000 0.418 100 K N 0.562 121.112 120.400 0.251 0.000 2.160 100 K HA -0.177 4.141 4.320 -0.003 0.000 0.206 100 K C 1.514 178.132 176.600 0.030 0.000 1.047 100 K CA 1.174 57.511 56.287 0.084 0.000 0.930 100 K CB -0.039 32.471 32.500 0.017 0.000 0.720 100 K HN 0.355 nan 8.250 nan 0.000 0.450 101 E N 0.228 120.453 120.200 0.041 0.000 2.498 101 E HA 0.100 4.448 4.350 -0.003 0.000 0.203 101 E C 0.237 176.848 176.600 0.018 0.000 1.013 101 E CA -0.030 56.381 56.400 0.019 0.000 0.927 101 E CB 0.266 29.976 29.700 0.017 0.000 1.012 101 E HN 0.244 nan 8.360 nan 0.000 0.482 102 L N 2.691 123.930 121.223 0.026 0.000 2.525 102 L HA -0.011 4.327 4.340 -0.003 0.000 0.278 102 L C 1.055 177.930 176.870 0.009 0.000 1.218 102 L CA 0.264 55.112 54.840 0.014 0.000 0.878 102 L CB -0.009 42.057 42.059 0.010 0.000 1.127 102 L HN 0.025 nan 8.230 nan 0.000 0.492 103 T N 0.031 114.588 114.554 0.004 0.000 2.919 103 T HA 0.190 4.538 4.350 -0.003 0.000 0.302 103 T C 0.395 175.095 174.700 -0.000 0.000 1.031 103 T CA -0.955 61.147 62.100 0.002 0.000 1.127 103 T CB 0.905 69.774 68.868 0.002 0.000 0.952 103 T HN 0.532 nan 8.240 nan 0.000 0.540 104 S N 3.941 119.640 115.700 -0.001 0.000 2.579 104 S HA 0.377 4.845 4.470 -0.003 0.000 0.275 104 S C -1.769 172.828 174.600 -0.006 0.000 1.345 104 S CA -0.849 57.350 58.200 -0.003 0.000 1.031 104 S CB -0.175 63.026 63.200 0.000 0.000 0.892 104 S HN 0.818 nan 8.310 nan 0.000 0.529 105 P HA 0.386 nan 4.420 nan 0.000 0.290 105 P C -0.985 176.300 177.300 -0.024 0.000 1.276 105 P CA -0.621 62.470 63.100 -0.015 0.000 0.808 105 P CB 0.662 32.349 31.700 -0.021 0.000 0.966 106 R N 1.874 122.350 120.500 -0.041 0.000 2.357 106 R HA 0.481 4.819 4.340 -0.003 0.000 0.296 106 R C -0.329 175.884 176.300 -0.145 0.000 1.052 106 R CA -0.848 55.202 56.100 -0.085 0.000 0.988 106 R CB 0.760 31.001 30.300 -0.099 0.000 1.025 106 R HN 0.405 nan 8.270 nan 0.000 0.469 107 L N 5.363 126.508 121.223 -0.131 0.000 2.276 107 L HA 0.486 4.824 4.340 -0.003 0.000 0.286 107 L C -0.484 176.231 176.870 -0.259 0.000 1.024 107 L CA -0.257 54.495 54.840 -0.147 0.000 0.826 107 L CB 1.125 43.184 42.059 -0.000 0.000 1.211 107 L HN 0.622 nan 8.230 nan 0.000 0.422 108 I N 3.738 124.039 120.570 -0.448 0.000 2.498 108 I HA 0.367 4.535 4.170 -0.003 0.000 0.290 108 I C -0.118 175.770 176.117 -0.382 0.000 1.032 108 I CA -0.651 60.298 61.300 -0.585 0.000 1.073 108 I CB 2.759 40.035 38.000 -1.206 0.000 1.251 108 I HN 0.444 nan 8.210 nan 0.000 0.426 109 K N 3.725 123.960 120.400 -0.275 0.000 2.123 109 K HA 0.698 5.015 4.320 -0.003 0.000 0.259 109 K C -0.902 175.571 176.600 -0.211 0.000 0.960 109 K CA -0.303 55.858 56.287 -0.211 0.000 0.872 109 K CB 1.801 34.156 32.500 -0.241 0.000 1.079 109 K HN 0.599 nan 8.250 nan 0.000 0.440 110 S N 0.861 116.456 115.700 -0.176 0.000 2.588 110 S HA 0.360 4.828 4.470 -0.003 0.000 0.275 110 S C -0.587 173.775 174.600 -0.398 0.000 1.130 110 S CA -0.744 57.323 58.200 -0.222 0.000 0.855 110 S CB 0.815 64.082 63.200 0.112 0.000 1.116 110 S HN 0.770 nan 8.310 nan 0.000 0.472 111 H N 2.382 121.395 119.070 -0.096 0.000 2.594 111 H HA 0.369 4.922 4.556 -0.004 0.000 0.279 111 H C 0.017 175.326 175.328 -0.031 0.000 1.042 111 H CA -0.066 55.786 56.048 -0.326 0.000 1.177 111 H CB -0.019 29.090 29.762 -1.089 0.000 1.524 111 H HN 0.292 nan 8.280 nan 0.000 0.537 112 L N 3.529 124.974 121.223 0.371 0.000 2.439 112 L HA 0.138 4.476 4.340 -0.003 0.000 0.269 112 L C -1.746 175.408 176.870 0.473 0.000 1.179 112 L CA -1.724 53.477 54.840 0.600 0.000 0.828 112 L CB 0.270 42.647 42.059 0.531 0.000 1.106 112 L HN -0.072 nan 8.230 nan 0.000 0.467 113 P HA -0.133 nan 4.420 nan 0.000 0.268 113 P C 0.244 177.545 177.300 0.001 0.000 1.208 113 P CA 0.057 63.178 63.100 0.034 0.000 0.777 113 P CB 0.426 32.052 31.700 -0.122 0.000 0.875 114 Y N 3.999 123.976 120.300 -0.538 0.000 2.102 114 Y HA -0.331 4.217 4.550 -0.004 0.000 0.280 114 Y C 2.540 178.290 175.900 -0.250 0.000 1.178 114 Y CA 2.512 60.180 58.100 -0.719 0.000 1.146 114 Y CB -0.339 37.239 38.460 -1.471 0.000 0.968 114 Y HN 0.343 nan 8.280 nan 0.000 0.504 115 R N -1.486 118.847 120.500 -0.278 0.000 2.193 115 R HA -0.141 4.197 4.340 -0.003 0.000 0.229 115 R C 1.147 177.467 176.300 0.033 0.000 1.110 115 R CA 1.654 57.588 56.100 -0.276 0.000 0.988 115 R CB -0.874 29.199 30.300 -0.378 0.000 0.871 115 R HN 0.316 nan 8.270 nan 0.000 0.458 116 F N 1.320 121.348 119.950 0.131 0.000 2.727 116 F HA 0.349 4.874 4.527 -0.004 0.000 0.302 116 F C 0.847 176.707 175.800 0.101 0.000 1.097 116 F CA -1.324 56.795 58.000 0.198 0.000 1.330 116 F CB -0.250 38.926 39.000 0.293 0.000 1.084 116 F HN -0.143 nan 8.300 nan 0.000 0.578 117 L N 1.531 122.838 121.223 0.140 0.000 2.482 117 L HA 0.125 4.463 4.340 -0.003 0.000 0.273 117 L C -1.834 174.843 176.870 -0.321 0.000 1.228 117 L CA -1.787 52.977 54.840 -0.127 0.000 0.827 117 L CB -0.274 41.607 42.059 -0.296 0.000 1.099 117 L HN -0.220 nan 8.230 nan 0.000 0.494 118 P HA -0.071 nan 4.420 nan 0.000 0.257 118 P C 0.314 177.268 177.300 -0.577 0.000 1.162 118 P CA 0.495 63.384 63.100 -0.351 0.000 0.762 118 P CB 0.464 31.969 31.700 -0.326 0.000 0.753 119 S N 2.385 117.844 115.700 -0.401 0.000 2.407 119 S HA -0.211 4.257 4.470 -0.003 0.000 0.235 119 S C 1.329 175.752 174.600 -0.295 0.000 1.036 119 S CA 1.565 59.536 58.200 -0.380 0.000 1.013 119 S CB -0.646 62.504 63.200 -0.084 0.000 0.820 119 S HN 0.564 nan 8.310 nan 0.000 0.476 120 D N 1.392 121.663 120.400 -0.215 0.000 2.190 120 D HA -0.094 4.544 4.640 -0.003 0.000 0.200 120 D C 1.724 177.916 176.300 -0.180 0.000 0.992 120 D CA 0.832 54.743 54.000 -0.147 0.000 0.854 120 D CB -0.316 40.425 40.800 -0.098 0.000 0.936 120 D HN 0.374 nan 8.370 nan 0.000 0.462 121 L N -0.282 120.737 121.223 -0.340 0.000 2.156 121 L HA -0.098 4.240 4.340 -0.003 0.000 0.208 121 L C 2.115 178.896 176.870 -0.149 0.000 1.095 121 L CA 0.875 55.539 54.840 -0.294 0.000 0.770 121 L CB -0.456 41.311 42.059 -0.488 0.000 0.914 121 L HN 0.189 nan 8.230 nan 0.000 0.439 122 H N -0.637 118.315 119.070 -0.196 0.000 2.491 122 H HA -0.038 4.516 4.556 -0.004 0.000 0.290 122 H C 1.171 176.501 175.328 0.003 0.000 1.050 122 H CA 0.567 56.559 56.048 -0.094 0.000 1.309 122 H CB 0.129 29.824 29.762 -0.112 0.000 1.392 122 H HN 0.309 nan 8.280 nan 0.000 0.554 123 N N 0.076 118.824 118.700 0.079 0.000 2.370 123 N HA 0.035 4.773 4.740 -0.003 0.000 0.198 123 N C 1.111 176.657 175.510 0.059 0.000 1.156 123 N CA 0.846 53.935 53.050 0.064 0.000 0.839 123 N CB 1.042 39.548 38.487 0.032 0.000 0.989 123 N HN 0.577 nan 8.380 nan 0.000 0.468 124 G N 0.462 109.307 108.800 0.074 0.000 2.157 124 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.239 124 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.239 124 G C -0.430 174.503 174.900 0.054 0.000 0.982 124 G CA -0.218 44.928 45.100 0.077 0.000 0.650 124 G HN 0.277 nan 8.290 nan 0.000 0.527 125 D N 0.344 120.760 120.400 0.027 0.000 2.339 125 D HA 0.552 5.190 4.640 -0.003 0.000 0.245 125 D C 0.989 177.317 176.300 0.046 0.000 1.115 125 D CA 1.024 55.039 54.000 0.025 0.000 0.917 125 D CB 1.308 42.113 40.800 0.008 0.000 1.192 125 D HN 0.789 nan 8.370 nan 0.000 0.428 126 S N 0.744 116.480 115.700 0.061 0.000 3.368 126 S HA -0.192 4.276 4.470 -0.003 0.000 0.632 126 S C -0.993 173.663 174.600 0.092 0.000 2.690 126 S CA 0.585 58.849 58.200 0.106 0.000 3.124 126 S CB -0.372 62.960 63.200 0.220 0.000 0.317 126 S HN 0.477 nan 8.310 nan 0.000 1.617 127 K N 0.669 121.183 120.400 0.189 0.000 2.565 127 K HA 0.591 4.909 4.320 -0.003 0.000 0.249 127 K C -1.465 175.399 176.600 0.440 0.000 0.958 127 K CA -0.430 55.962 56.287 0.176 0.000 0.806 127 K CB 1.880 34.309 32.500 -0.117 0.000 1.194 127 K HN 0.525 nan 8.250 nan 0.000 0.434 128 V N 4.641 124.877 119.914 0.537 0.000 2.384 128 V HA 0.502 4.620 4.120 -0.003 0.000 0.287 128 V C 0.152 176.518 176.094 0.452 0.000 1.020 128 V CA -0.830 61.767 62.300 0.494 0.000 0.850 128 V CB 1.381 33.457 31.823 0.421 0.000 0.987 128 V HN 0.582 nan 8.190 nan 0.000 0.436 129 I N 5.218 125.993 120.570 0.340 0.000 2.339 129 I HA 0.375 4.542 4.170 -0.003 0.000 0.290 129 I C -0.857 175.328 176.117 0.113 0.000 0.994 129 I CA -0.581 60.821 61.300 0.170 0.000 1.191 129 I CB 1.208 39.284 38.000 0.128 0.000 1.343 129 I HN 0.617 nan 8.210 nan 0.000 0.458 130 Y N 7.584 127.846 120.300 -0.064 0.000 2.330 130 Y HA 0.595 5.143 4.550 -0.003 0.000 0.336 130 Y C -0.592 175.149 175.900 -0.265 0.000 1.036 130 Y CA -0.863 57.094 58.100 -0.238 0.000 1.125 130 Y CB 1.229 39.473 38.460 -0.360 0.000 1.194 130 Y HN 0.454 nan 8.280 nan 0.000 0.469 131 M N 7.117 126.275 119.600 -0.738 0.000 2.036 131 M HA 0.548 5.026 4.480 -0.003 0.000 0.337 131 M C -0.227 175.746 176.300 -0.544 0.000 1.012 131 M CA -0.551 54.481 55.300 -0.447 0.000 0.962 131 M CB 1.147 33.632 32.600 -0.193 0.000 1.423 131 M HN 0.729 nan 8.290 nan 0.000 0.405 132 A N 3.554 126.179 122.820 -0.326 0.000 2.287 132 A HA 0.833 5.151 4.320 -0.003 0.000 0.273 132 A C -0.237 177.462 177.584 0.192 0.000 1.091 132 A CA -0.393 51.695 52.037 0.084 0.000 0.817 132 A CB 0.798 20.020 19.000 0.370 0.000 1.069 132 A HN 0.877 nan 8.150 nan 0.000 0.492 133 R N 0.010 120.616 120.500 0.177 0.000 2.668 133 R HA 0.297 4.635 4.340 -0.003 0.000 0.272 133 R C -0.820 175.147 176.300 -0.555 0.000 1.019 133 R CA -0.579 55.507 56.100 -0.024 0.000 0.894 133 R CB 1.040 31.306 30.300 -0.057 0.000 1.228 133 R HN 1.001 nan 8.270 nan 0.000 0.460 134 N N 4.336 122.573 118.700 -0.772 0.000 2.353 134 N HA -0.007 4.731 4.740 -0.003 0.000 0.248 134 N C -1.844 173.071 175.510 -0.992 0.000 1.240 134 N CA -0.723 51.504 53.050 -1.371 0.000 0.862 134 N CB 0.642 38.322 38.487 -1.344 0.000 1.086 134 N HN 0.331 nan 8.380 nan 0.000 0.453 135 P HA -0.141 nan 4.420 nan 0.000 0.223 135 P C 0.304 177.155 177.300 -0.748 0.000 1.151 135 P CA 1.341 63.822 63.100 -1.032 0.000 0.787 135 P CB 0.229 31.351 31.700 -0.963 0.000 0.788 136 K N -0.001 119.931 120.400 -0.780 0.000 2.031 136 K HA -0.091 4.227 4.320 -0.003 0.000 0.205 136 K C 1.800 178.178 176.600 -0.369 0.000 1.049 136 K CA 1.262 56.978 56.287 -0.951 0.000 0.939 136 K CB -0.494 30.866 32.500 -1.899 0.000 0.717 136 K HN 0.068 nan 8.250 nan 0.000 0.438 137 D N 1.439 121.697 120.400 -0.237 0.000 2.144 137 D HA -0.151 4.486 4.640 -0.003 0.000 0.199 137 D C 1.933 178.198 176.300 -0.058 0.000 0.984 137 D CA 0.738 54.739 54.000 0.001 0.000 0.834 137 D CB -0.128 40.701 40.800 0.047 0.000 0.955 137 D HN 0.095 nan 8.370 nan 0.000 0.465 138 L N 1.033 122.128 121.223 -0.212 0.000 2.017 138 L HA -0.176 4.162 4.340 -0.003 0.000 0.208 138 L C 2.535 179.384 176.870 -0.034 0.000 1.073 138 L CA 1.158 55.899 54.840 -0.165 0.000 0.745 138 L CB -0.216 41.633 42.059 -0.349 0.000 0.894 138 L HN -0.016 nan 8.230 nan 0.000 0.432 139 V N -3.011 116.779 119.914 -0.207 0.000 2.332 139 V HA -0.219 3.899 4.120 -0.003 0.000 0.248 139 V C 2.266 178.598 176.094 0.396 0.000 1.055 139 V CA 1.896 64.207 62.300 0.017 0.000 1.038 139 V CB -1.228 30.427 31.823 -0.280 0.000 0.651 139 V HN 0.292 nan 8.190 nan 0.000 0.450 140 V N 0.730 120.861 119.914 0.362 0.000 2.295 140 V HA -0.242 3.876 4.120 -0.003 0.000 0.246 140 V C 2.965 179.220 176.094 0.269 0.000 1.049 140 V CA 2.528 65.029 62.300 0.336 0.000 1.024 140 V CB -1.046 30.878 31.823 0.167 0.000 0.648 140 V HN 0.718 nan 8.190 nan 0.000 0.447 141 S N -1.106 114.706 115.700 0.187 0.000 2.353 141 S HA -0.302 4.166 4.470 -0.003 0.000 0.222 141 S C 2.015 176.751 174.600 0.227 0.000 1.035 141 S CA 2.176 60.469 58.200 0.154 0.000 1.025 141 S CB -0.564 62.684 63.200 0.081 0.000 0.902 141 S HN 0.643 nan 8.310 nan 0.000 0.440 142 Y N 0.188 120.574 120.300 0.144 0.000 2.081 142 Y HA -0.275 4.274 4.550 -0.003 0.000 0.280 142 Y C 2.323 178.198 175.900 -0.042 0.000 1.163 142 Y CA 2.306 60.495 58.100 0.147 0.000 1.135 142 Y CB -0.650 38.021 38.460 0.352 0.000 0.970 142 Y HN 0.515 nan 8.280 nan 0.000 0.498 143 Y N 1.164 121.440 120.300 -0.040 0.000 2.224 143 Y HA -0.259 4.290 4.550 -0.001 0.000 0.289 143 Y C 2.102 177.966 175.900 -0.061 0.000 1.146 143 Y CA 2.080 59.953 58.100 -0.377 0.000 1.182 143 Y CB -0.462 37.903 38.460 -0.159 0.000 0.983 143 Y HN 0.285 nan 8.280 nan 0.000 0.524 144 Q N -0.714 119.054 119.800 -0.054 0.000 2.451 144 Q HA -0.026 4.312 4.340 -0.003 0.000 0.206 144 Q C 0.063 176.026 176.000 -0.062 0.000 0.947 144 Q CA -0.146 55.578 55.803 -0.133 0.000 0.937 144 Q CB -0.149 28.583 28.738 -0.009 0.000 1.025 144 Q HN 0.412 nan 8.270 nan 0.000 0.511 145 F N 1.588 121.459 119.950 -0.132 0.000 2.602 145 F HA -0.020 4.506 4.527 -0.003 0.000 0.385 145 F C 0.266 176.048 175.800 -0.031 0.000 1.063 145 F CA 0.518 58.459 58.000 -0.099 0.000 1.233 145 F CB 0.281 39.180 39.000 -0.168 0.000 1.067 145 F HN 0.012 nan 8.300 nan 0.000 0.564 157 T N 0.121 114.796 114.554 0.201 0.000 2.897 157 T HA 0.380 4.728 4.350 -0.003 0.000 0.294 157 T C 1.291 175.980 174.700 -0.018 0.000 1.004 157 T CA -0.455 61.722 62.100 0.127 0.000 1.106 157 T CB 1.353 70.256 68.868 0.058 0.000 0.949 157 T HN 0.768 nan 8.240 nan 0.000 0.520 158 F N 2.340 121.977 119.950 -0.522 0.000 2.141 158 F HA -0.202 4.322 4.527 -0.005 0.000 0.300 158 F C 2.229 177.841 175.800 -0.313 0.000 1.079 158 F CA 1.785 59.227 58.000 -0.931 0.000 1.264 158 F CB -0.461 37.945 39.000 -0.989 0.000 1.011 158 F HN 0.620 nan 8.300 nan 0.000 0.487 159 Q N -0.159 119.441 119.800 -0.332 0.000 2.172 159 Q HA -0.157 4.181 4.340 -0.003 0.000 0.200 159 Q C 2.125 177.986 176.000 -0.233 0.000 0.964 159 Q CA 1.566 57.189 55.803 -0.300 0.000 0.855 159 Q CB -0.312 28.370 28.738 -0.094 0.000 0.918 159 Q HN 0.431 nan 8.270 nan 0.000 0.444 160 E N -0.304 119.827 120.200 -0.115 0.000 2.076 160 E HA -0.096 4.252 4.350 -0.003 0.000 0.190 160 E C 1.355 177.917 176.600 -0.063 0.000 0.979 160 E CA 0.587 56.959 56.400 -0.046 0.000 0.807 160 E CB -0.303 29.419 29.700 0.037 0.000 0.761 160 E HN 0.299 nan 8.360 nan 0.000 0.454 161 F N 0.438 120.287 119.950 -0.169 0.000 2.091 161 F HA -0.293 4.232 4.527 -0.002 0.000 0.299 161 F C 2.533 178.196 175.800 -0.229 0.000 1.103 161 F CA 1.847 59.761 58.000 -0.143 0.000 1.228 161 F CB -0.866 38.074 39.000 -0.100 0.000 0.984 161 F HN 0.240 nan 8.300 nan 0.000 0.477 162 C N 1.250 120.288 119.300 -0.437 0.000 2.413 162 C HA -0.169 4.289 4.460 -0.003 0.000 0.277 162 C C 3.001 177.903 174.990 -0.148 0.000 1.265 162 C CA 1.300 60.080 59.018 -0.398 0.000 1.752 162 C CB -1.276 26.004 27.740 -0.768 0.000 1.998 162 C HN 0.456 nan 8.230 nan 0.000 0.489 163 R N -0.264 120.134 120.500 -0.170 0.000 2.090 163 R HA -0.035 4.303 4.340 -0.003 0.000 0.228 163 R C 2.536 178.777 176.300 -0.098 0.000 1.110 163 R CA 1.117 57.164 56.100 -0.088 0.000 0.973 163 R CB -0.356 29.898 30.300 -0.077 0.000 0.869 163 R HN 0.575 nan 8.270 nan 0.000 0.440 164 R N -0.229 120.168 120.500 -0.172 0.000 2.081 164 R HA -0.136 4.202 4.340 -0.003 0.000 0.235 164 R C 2.093 178.270 176.300 -0.205 0.000 1.131 164 R CA 1.511 57.493 56.100 -0.197 0.000 0.960 164 R CB -0.357 29.784 30.300 -0.266 0.000 0.856 164 R HN 0.166 nan 8.270 nan 0.000 0.436 165 F N 1.239 120.935 119.950 -0.424 0.000 2.069 165 F HA -0.234 4.291 4.527 -0.004 0.000 0.298 165 F C 2.149 177.897 175.800 -0.086 0.000 1.113 165 F CA 1.703 59.525 58.000 -0.296 0.000 1.214 165 F CB -0.119 38.689 39.000 -0.320 0.000 0.978 165 F HN -0.097 nan 8.300 nan 0.000 0.474 166 M N 0.120 119.775 119.600 0.092 0.000 2.213 166 M HA -0.204 4.274 4.480 -0.003 0.000 0.263 166 M C 0.784 177.042 176.300 -0.069 0.000 1.062 166 M CA 1.359 56.676 55.300 0.027 0.000 1.105 166 M CB -0.429 32.197 32.600 0.044 0.000 1.385 166 M HN 0.124 nan 8.290 nan 0.000 0.417 167 N N 0.169 118.817 118.700 -0.086 0.000 2.314 167 N HA 0.008 4.746 4.740 -0.003 0.000 0.200 167 N C -0.735 174.713 175.510 -0.103 0.000 1.135 167 N CA 0.378 53.373 53.050 -0.091 0.000 0.835 167 N CB -0.010 38.431 38.487 -0.077 0.000 0.989 167 N HN 0.162 nan 8.380 nan 0.000 0.478 168 D N -0.326 119.995 120.400 -0.131 0.000 2.800 168 D HA -0.150 4.488 4.640 -0.003 0.000 0.232 168 D C 0.587 176.819 176.300 -0.114 0.000 1.137 168 D CA 0.691 54.624 54.000 -0.111 0.000 0.718 168 D CB -0.845 39.923 40.800 -0.053 0.000 1.084 168 D HN 0.156 nan 8.370 nan 0.000 0.432 169 K N -0.340 119.972 120.400 -0.147 0.000 2.374 169 K HA 0.293 4.611 4.320 -0.003 0.000 0.196 169 K C 0.878 177.338 176.600 -0.234 0.000 1.023 169 K CA 0.175 56.353 56.287 -0.182 0.000 1.103 169 K CB 0.427 32.844 32.500 -0.137 0.000 0.848 169 K HN 0.341 nan 8.250 nan 0.000 0.528 170 L N -0.059 121.082 121.223 -0.135 0.000 2.439 170 L HA 0.337 4.675 4.340 -0.003 0.000 0.261 170 L C 0.957 177.834 176.870 0.012 0.000 1.153 170 L CA -0.892 53.943 54.840 -0.007 0.000 0.808 170 L CB 0.594 42.696 42.059 0.073 0.000 1.126 170 L HN 0.079 nan 8.230 nan 0.000 0.460 171 G N -0.365 108.568 108.800 0.221 0.000 2.353 171 G HA2 0.160 4.118 3.960 -0.003 0.000 0.239 171 G HA3 0.160 4.118 3.960 -0.003 0.000 0.239 171 G C -0.364 174.682 174.900 0.244 0.000 1.295 171 G CA 0.228 45.456 45.100 0.213 0.000 0.884 171 G HN 0.778 nan 8.290 nan 0.000 0.537 172 Y N -0.372 120.027 120.300 0.165 0.000 4.928 172 Y HA -0.200 4.348 4.550 -0.004 0.000 0.272 172 Y C 1.651 177.737 175.900 0.310 0.000 0.889 172 Y CA 1.727 59.963 58.100 0.227 0.000 1.783 172 Y CB -1.503 37.013 38.460 0.093 0.000 1.218 172 Y HN 2.132 nan 8.280 nan 0.000 0.500 173 G N -0.079 108.936 108.800 0.359 0.000 2.526 173 G HA2 0.077 4.035 3.960 -0.003 0.000 0.250 173 G HA3 0.077 4.035 3.960 -0.003 0.000 0.250 173 G C -0.231 174.852 174.900 0.306 0.000 1.289 173 G CA -0.288 44.980 45.100 0.280 0.000 0.947 173 G HN 1.140 nan 8.290 nan 0.000 0.517 174 S N -0.655 115.164 115.700 0.198 0.000 2.537 174 S HA 0.209 4.676 4.470 -0.003 0.000 0.286 174 S C 1.084 175.778 174.600 0.157 0.000 1.299 174 S CA 1.117 59.395 58.200 0.130 0.000 1.067 174 S CB 0.281 63.557 63.200 0.125 0.000 0.864 174 S HN 1.473 nan 8.310 nan 0.000 0.494 175 W N 5.964 127.070 121.300 -0.324 0.000 2.388 175 W HA -0.016 4.642 4.660 -0.003 0.000 0.294 175 W C 1.025 177.395 176.519 -0.248 0.000 1.212 175 W CA 0.953 57.951 57.345 -0.579 0.000 1.271 175 W CB -0.442 28.375 29.460 -1.072 0.000 1.126 175 W HN 0.846 nan 8.180 nan 0.000 0.535 176 F N 1.069 120.941 119.950 -0.129 0.000 2.146 176 F HA -0.119 4.406 4.527 -0.003 0.000 0.298 176 F C 2.357 178.011 175.800 -0.243 0.000 1.096 176 F CA 2.056 59.909 58.000 -0.245 0.000 1.275 176 F CB -1.085 37.863 39.000 -0.086 0.000 1.008 176 F HN -0.113 nan 8.300 nan 0.000 0.480 177 E N -1.026 119.216 120.200 0.070 0.000 2.110 177 E HA -0.242 4.106 4.350 -0.003 0.000 0.193 177 E C 2.174 178.797 176.600 0.039 0.000 0.988 177 E CA 1.097 57.516 56.400 0.032 0.000 0.804 177 E CB -0.303 29.429 29.700 0.054 0.000 0.745 177 E HN 0.450 nan 8.360 nan 0.000 0.458 178 H N 0.168 119.229 119.070 -0.015 0.000 2.299 178 H HA -0.083 4.471 4.556 -0.003 0.000 0.302 178 H C 2.289 177.664 175.328 0.077 0.000 1.078 178 H CA 1.467 57.608 56.048 0.155 0.000 1.323 178 H CB -0.136 29.843 29.762 0.362 0.000 1.381 178 H HN 0.083 nan 8.280 nan 0.000 0.498 179 V N 1.118 121.006 119.914 -0.044 0.000 2.307 179 V HA -0.234 3.884 4.120 -0.003 0.000 0.245 179 V C 2.316 178.440 176.094 0.052 0.000 1.045 179 V CA 1.984 64.258 62.300 -0.044 0.000 1.024 179 V CB -0.288 31.236 31.823 -0.499 0.000 0.651 179 V HN 0.469 nan 8.190 nan 0.000 0.449 180 Q N -0.576 119.186 119.800 -0.064 0.000 2.135 180 Q HA -0.283 4.055 4.340 -0.003 0.000 0.204 180 Q C 2.262 178.266 176.000 0.006 0.000 0.981 180 Q CA 2.134 57.936 55.803 -0.002 0.000 0.856 180 Q CB -0.203 28.509 28.738 -0.042 0.000 0.902 180 Q HN 0.747 nan 8.270 nan 0.000 0.425 181 E N -0.050 120.108 120.200 -0.070 0.000 2.077 181 E HA -0.188 4.160 4.350 -0.003 0.000 0.193 181 E C 1.487 177.943 176.600 -0.241 0.000 0.989 181 E CA 0.941 57.231 56.400 -0.185 0.000 0.800 181 E CB 0.016 29.557 29.700 -0.265 0.000 0.746 181 E HN 0.297 nan 8.360 nan 0.000 0.452 182 F N -0.244 119.615 119.950 -0.152 0.000 2.206 182 F HA -0.123 4.402 4.527 -0.003 0.000 0.298 182 F C 2.206 178.070 175.800 0.107 0.000 1.090 182 F CA 0.925 58.863 58.000 -0.104 0.000 1.323 182 F CB -0.474 38.230 39.000 -0.493 0.000 1.028 182 F HN 0.274 nan 8.300 nan 0.000 0.492 183 W N 1.612 122.899 121.300 -0.021 0.000 2.358 183 W HA -0.193 4.465 4.660 -0.004 0.000 0.303 183 W C 1.643 177.981 176.519 -0.301 0.000 1.208 183 W CA 1.345 58.429 57.345 -0.436 0.000 1.274 183 W CB -0.080 29.050 29.460 -0.550 0.000 1.138 183 W HN -0.056 nan 8.180 nan 0.000 0.515 184 E N -0.381 119.688 120.200 -0.218 0.000 2.333 184 E HA -0.187 4.161 4.350 -0.003 0.000 0.198 184 E C 0.701 176.968 176.600 -0.555 0.000 1.007 184 E CA 1.371 57.526 56.400 -0.408 0.000 0.845 184 E CB -0.576 28.907 29.700 -0.362 0.000 0.766 184 E HN 0.546 nan 8.360 nan 0.000 0.507 185 H N -0.979 117.868 119.070 -0.372 0.000 2.581 185 H HA 0.162 4.716 4.556 -0.003 0.000 0.275 185 H C 1.654 176.861 175.328 -0.201 0.000 1.126 185 H CA -0.145 55.696 56.048 -0.344 0.000 1.097 185 H CB 0.444 29.857 29.762 -0.581 0.000 1.626 185 H HN 0.051 nan 8.280 nan 0.000 0.565 186 R N 0.144 120.535 120.500 -0.181 0.000 2.235 186 R HA -0.025 4.313 4.340 -0.003 0.000 0.213 186 R C 0.574 176.804 176.300 -0.117 0.000 1.059 186 R CA 0.815 56.848 56.100 -0.112 0.000 0.997 186 R CB 0.005 30.109 30.300 -0.327 0.000 0.884 186 R HN 0.186 nan 8.270 nan 0.000 0.462 187 M N 1.332 120.828 119.600 -0.172 0.000 2.541 187 M HA 0.127 4.605 4.480 -0.003 0.000 0.252 187 M C -0.395 175.890 176.300 -0.025 0.000 1.125 187 M CA 0.000 55.232 55.300 -0.115 0.000 1.091 187 M CB -0.475 32.025 32.600 -0.167 0.000 1.420 187 M HN -0.013 nan 8.290 nan 0.000 0.486 188 D N 0.895 121.306 120.400 0.017 0.000 2.449 188 D HA -0.030 4.608 4.640 -0.003 0.000 0.236 188 D C 1.316 177.698 176.300 0.137 0.000 1.149 188 D CA 0.268 54.322 54.000 0.091 0.000 0.878 188 D CB 0.919 41.818 40.800 0.164 0.000 1.198 188 D HN 0.211 nan 8.370 nan 0.000 0.446 189 S N 1.411 117.192 115.700 0.136 0.000 2.453 189 S HA -0.172 4.296 4.470 -0.003 0.000 0.231 189 S C 1.037 175.783 174.600 0.242 0.000 1.005 189 S CA 0.596 58.893 58.200 0.161 0.000 0.949 189 S CB -0.114 63.147 63.200 0.101 0.000 0.774 189 S HN 0.550 nan 8.310 nan 0.000 0.510 190 N N 0.915 119.766 118.700 0.252 0.000 2.235 190 N HA 0.132 4.870 4.740 -0.003 0.000 0.209 190 N C -0.568 175.256 175.510 0.523 0.000 1.122 190 N CA -0.205 53.027 53.050 0.303 0.000 0.845 190 N CB 0.307 38.906 38.487 0.186 0.000 1.004 190 N HN 0.316 nan 8.380 nan 0.000 0.499 191 V N 1.536 121.732 119.914 0.470 0.000 2.409 191 V HA 0.392 4.509 4.120 -0.003 0.000 0.291 191 V C -0.854 175.306 176.094 0.110 0.000 1.020 191 V CA -0.939 61.581 62.300 0.366 0.000 0.848 191 V CB 1.687 33.703 31.823 0.321 0.000 0.990 191 V HN 0.148 nan 8.190 nan 0.000 0.430 192 L N 6.023 127.118 121.223 -0.214 0.000 2.316 192 L HA 0.567 4.905 4.340 -0.003 0.000 0.280 192 L C -0.854 176.025 176.870 0.014 0.000 1.006 192 L CA -0.218 54.387 54.840 -0.392 0.000 0.836 192 L CB 1.025 42.394 42.059 -1.150 0.000 1.221 192 L HN 0.579 nan 8.230 nan 0.000 0.418 193 F N 6.216 126.196 119.950 0.049 0.000 2.390 193 F HA 0.525 5.050 4.527 -0.003 0.000 0.361 193 F C -0.911 175.008 175.800 0.197 0.000 1.124 193 F CA -0.358 57.779 58.000 0.229 0.000 1.149 193 F CB 0.379 39.554 39.000 0.292 0.000 1.160 193 F HN 0.344 nan 8.300 nan 0.000 0.501 194 L N 6.092 127.314 121.223 -0.002 0.000 2.331 194 L HA 0.488 4.826 4.340 -0.003 0.000 0.275 194 L C -0.501 176.370 176.870 0.002 0.000 1.022 194 L CA -1.099 53.772 54.840 0.052 0.000 0.812 194 L CB 1.826 43.889 42.059 0.006 0.000 1.257 194 L HN 0.477 nan 8.230 nan 0.000 0.435 195 K N 0.934 121.430 120.400 0.160 0.000 2.235 195 K HA 0.144 4.462 4.320 -0.003 0.000 0.266 195 K C 0.145 176.841 176.600 0.160 0.000 0.980 195 K CA -0.569 55.854 56.287 0.227 0.000 0.849 195 K CB 1.657 34.346 32.500 0.316 0.000 1.098 195 K HN 0.388 nan 8.250 nan 0.000 0.445 196 Y N 3.133 123.478 120.300 0.076 0.000 2.102 196 Y HA -0.335 4.213 4.550 -0.003 0.000 0.280 196 Y C 1.242 177.191 175.900 0.081 0.000 1.178 196 Y CA 2.128 60.257 58.100 0.048 0.000 1.146 196 Y CB 0.223 38.710 38.460 0.045 0.000 0.968 196 Y HN 0.672 nan 8.280 nan 0.000 0.504 197 E N 0.039 120.248 120.200 0.015 0.000 2.204 197 E HA -0.160 4.188 4.350 -0.003 0.000 0.194 197 E C 1.707 178.281 176.600 -0.043 0.000 0.989 197 E CA 1.307 57.705 56.400 -0.004 0.000 0.824 197 E CB -0.293 29.466 29.700 0.098 0.000 0.756 197 E HN 0.528 nan 8.360 nan 0.000 0.477 198 D N -0.107 120.277 120.400 -0.027 0.000 2.264 198 D HA -0.117 4.521 4.640 -0.003 0.000 0.208 198 D C 1.686 177.923 176.300 -0.104 0.000 0.966 198 D CA 0.565 54.552 54.000 -0.022 0.000 0.864 198 D CB -0.145 40.675 40.800 0.034 0.000 0.933 198 D HN 0.225 nan 8.370 nan 0.000 0.499 199 M N 0.023 119.473 119.600 -0.251 0.000 2.279 199 M HA -0.171 4.306 4.480 -0.003 0.000 0.264 199 M C 1.415 177.444 176.300 -0.453 0.000 1.062 199 M CA 1.454 56.531 55.300 -0.372 0.000 1.099 199 M CB 0.087 32.361 32.600 -0.542 0.000 1.394 199 M HN 0.051 nan 8.290 nan 0.000 0.426 200 H N -0.105 118.871 119.070 -0.156 0.000 2.451 200 H HA 0.049 4.603 4.556 -0.004 0.000 0.294 200 H C 2.000 177.307 175.328 -0.035 0.000 1.028 200 H CA 1.433 57.425 56.048 -0.094 0.000 1.349 200 H CB -0.224 29.462 29.762 -0.126 0.000 1.444 200 H HN 0.561 nan 8.280 nan 0.000 0.538 201 R N 0.715 121.248 120.500 0.055 0.000 2.153 201 R HA -0.001 4.337 4.340 -0.003 0.000 0.218 201 R C -0.317 176.001 176.300 0.031 0.000 1.072 201 R CA 1.306 57.434 56.100 0.046 0.000 0.990 201 R CB 0.438 30.761 30.300 0.039 0.000 0.889 201 R HN -0.035 nan 8.270 nan 0.000 0.452 202 D N -0.159 120.247 120.400 0.011 0.000 3.036 202 D HA 0.044 4.682 4.640 -0.003 0.000 0.244 202 D C -0.024 176.277 176.300 0.000 0.000 1.337 202 D CA -0.378 53.629 54.000 0.012 0.000 0.829 202 D CB 0.793 41.604 40.800 0.018 0.000 1.478 202 D HN 0.048 nan 8.370 nan 0.000 0.570 203 L N 1.804 123.028 121.223 0.001 0.000 2.131 203 L HA -0.024 4.314 4.340 -0.003 0.000 0.210 203 L C 1.752 178.630 176.870 0.013 0.000 1.092 203 L CA 1.623 56.462 54.840 -0.001 0.000 0.759 203 L CB -0.263 41.817 42.059 0.035 0.000 0.903 203 L HN 0.295 nan 8.230 nan 0.000 0.435 204 V N -0.943 118.979 119.914 0.013 0.000 2.270 204 V HA -0.297 3.821 4.120 -0.003 0.000 0.245 204 V C 2.457 178.561 176.094 0.015 0.000 1.043 204 V CA 2.221 64.527 62.300 0.009 0.000 1.014 204 V CB -0.735 31.086 31.823 -0.002 0.000 0.645 204 V HN 0.507 nan 8.190 nan 0.000 0.447 205 T N -0.120 114.445 114.554 0.017 0.000 2.665 205 T HA -0.329 4.019 4.350 -0.003 0.000 0.268 205 T C 1.815 176.532 174.700 0.028 0.000 1.035 205 T CA 2.427 64.541 62.100 0.024 0.000 1.151 205 T CB -0.327 68.557 68.868 0.026 0.000 0.862 205 T HN 0.414 nan 8.240 nan 0.000 0.438 206 M N 0.791 120.404 119.600 0.022 0.000 2.067 206 M HA -0.114 4.364 4.480 -0.003 0.000 0.260 206 M C 2.234 178.553 176.300 0.032 0.000 1.069 206 M CA 1.619 56.932 55.300 0.022 0.000 1.117 206 M CB -0.376 32.225 32.600 0.001 0.000 1.334 206 M HN 0.064 nan 8.290 nan 0.000 0.407 207 V N 0.822 120.754 119.914 0.030 0.000 2.453 207 V HA -0.296 3.822 4.120 -0.003 0.000 0.252 207 V C 2.244 178.368 176.094 0.050 0.000 1.068 207 V CA 2.403 64.728 62.300 0.041 0.000 1.070 207 V CB -1.038 30.808 31.823 0.038 0.000 0.664 207 V HN 0.663 nan 8.190 nan 0.000 0.461 208 E N -0.375 119.852 120.200 0.045 0.000 2.122 208 E HA -0.216 4.132 4.350 -0.003 0.000 0.190 208 E C 2.259 178.900 176.600 0.068 0.000 0.977 208 E CA 0.787 57.216 56.400 0.050 0.000 0.820 208 E CB -0.171 29.552 29.700 0.038 0.000 0.770 208 E HN 0.644 nan 8.360 nan 0.000 0.462 209 Q N -0.085 119.753 119.800 0.065 0.000 2.152 209 Q HA -0.191 4.147 4.340 -0.003 0.000 0.206 209 Q C 1.976 178.047 176.000 0.118 0.000 0.985 209 Q CA 1.289 57.139 55.803 0.077 0.000 0.863 209 Q CB 0.065 28.834 28.738 0.052 0.000 0.904 209 Q HN 0.317 nan 8.270 nan 0.000 0.422 210 L N -0.215 121.074 121.223 0.110 0.000 2.095 210 L HA -0.006 4.332 4.340 -0.003 0.000 0.204 210 L C 2.325 179.302 176.870 0.179 0.000 1.080 210 L CA 1.722 56.659 54.840 0.162 0.000 0.759 210 L CB -1.635 40.493 42.059 0.114 0.000 0.914 210 L HN 0.266 nan 8.230 nan 0.000 0.439 211 A N -0.063 122.826 122.820 0.115 0.000 1.851 211 A HA -0.249 4.069 4.320 -0.003 0.000 0.216 211 A C 2.437 180.080 177.584 0.098 0.000 1.195 211 A CA 1.831 53.920 52.037 0.087 0.000 0.622 211 A CB -0.493 18.543 19.000 0.059 0.000 0.831 211 A HN 0.365 nan 8.150 nan 0.000 0.444 212 R N -2.049 118.517 120.500 0.111 0.000 2.073 212 R HA -0.123 4.215 4.340 -0.003 0.000 0.234 212 R C 2.060 178.455 176.300 0.158 0.000 1.134 212 R CA 1.564 57.731 56.100 0.111 0.000 0.952 212 R CB -0.636 29.727 30.300 0.105 0.000 0.850 212 R HN 0.555 nan 8.270 nan 0.000 0.433 213 F N 1.733 121.713 119.950 0.050 0.000 2.091 213 F HA -0.169 4.356 4.527 -0.004 0.000 0.299 213 F C 1.689 177.526 175.800 0.061 0.000 1.103 213 F CA 1.531 59.568 58.000 0.062 0.000 1.228 213 F CB -0.189 38.857 39.000 0.077 0.000 0.984 213 F HN -0.084 nan 8.300 nan 0.000 0.477 214 L N -0.029 121.222 121.223 0.047 0.000 2.599 214 L HA 0.175 4.513 4.340 -0.003 0.000 0.230 214 L C 1.613 178.448 176.870 -0.057 0.000 1.141 214 L CA 0.513 55.314 54.840 -0.065 0.000 0.877 214 L CB -1.341 40.755 42.059 0.062 0.000 1.009 214 L HN 0.427 nan 8.230 nan 0.000 0.447 215 G N 0.890 109.669 108.800 -0.035 0.000 2.321 215 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.287 215 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.287 215 G C 0.219 175.115 174.900 -0.006 0.000 1.018 215 G CA 0.185 45.273 45.100 -0.019 0.000 0.855 215 G HN 0.184 nan 8.290 nan 0.000 0.507 216 V N 1.752 121.670 119.914 0.008 0.000 2.356 216 V HA 0.439 4.557 4.120 -0.003 0.000 0.258 216 V C 1.044 177.147 176.094 0.014 0.000 1.065 216 V CA 0.164 62.469 62.300 0.007 0.000 0.935 216 V CB 0.922 32.752 31.823 0.011 0.000 1.061 216 V HN 0.838 nan 8.190 nan 0.000 0.484 217 S N 4.807 120.512 115.700 0.008 0.000 2.465 217 S HA 0.508 4.976 4.470 -0.003 0.000 0.279 217 S C -0.378 174.229 174.600 0.012 0.000 1.201 217 S CA -0.637 57.570 58.200 0.011 0.000 1.053 217 S CB 0.701 63.906 63.200 0.008 0.000 0.953 217 S HN 0.618 nan 8.310 nan 0.000 0.488 218 C N 3.712 123.021 119.300 0.015 0.000 2.563 218 C HA 0.610 5.068 4.460 -0.003 0.000 0.314 218 C C 0.227 175.225 174.990 0.013 0.000 1.199 218 C CA -0.858 58.169 59.018 0.015 0.000 1.564 218 C CB 1.136 28.886 27.740 0.018 0.000 2.173 218 C HN 1.039 nan 8.230 nan 0.000 0.485 219 D N 1.416 121.822 120.400 0.011 0.000 2.369 219 D HA 0.093 4.731 4.640 -0.003 0.000 0.241 219 D C 1.048 177.353 176.300 0.008 0.000 1.271 219 D CA -0.450 53.556 54.000 0.009 0.000 0.942 219 D CB 0.595 41.400 40.800 0.008 0.000 1.129 219 D HN 0.529 nan 8.370 nan 0.000 0.476 220 K N -0.069 120.334 120.400 0.006 0.000 2.034 220 K HA -0.250 4.068 4.320 -0.003 0.000 0.214 220 K C 1.992 178.591 176.600 -0.001 0.000 1.051 220 K CA 2.209 58.498 56.287 0.003 0.000 0.931 220 K CB -0.741 31.759 32.500 0.001 0.000 0.715 220 K HN 0.492 nan 8.250 nan 0.000 0.446 221 A N 0.300 123.120 122.820 -0.000 0.000 1.930 221 A HA -0.190 4.128 4.320 -0.003 0.000 0.217 221 A C 2.047 179.629 177.584 -0.003 0.000 1.175 221 A CA 1.675 53.709 52.037 -0.004 0.000 0.627 221 A CB -0.496 18.504 19.000 0.000 0.000 0.815 221 A HN 0.532 nan 8.150 nan 0.000 0.443 222 Q N -1.222 118.582 119.800 0.006 0.000 2.123 222 Q HA -0.076 4.262 4.340 -0.003 0.000 0.199 222 Q C 2.010 178.017 176.000 0.012 0.000 0.966 222 Q CA 1.194 57.006 55.803 0.015 0.000 0.845 222 Q CB -0.238 28.512 28.738 0.020 0.000 0.907 222 Q HN 0.553 nan 8.270 nan 0.000 0.439 223 L N 1.131 122.358 121.223 0.007 0.000 2.056 223 L HA -0.140 4.198 4.340 -0.003 0.000 0.207 223 L C 1.795 178.659 176.870 -0.009 0.000 1.078 223 L CA 1.799 56.643 54.840 0.007 0.000 0.749 223 L CB -0.214 41.852 42.059 0.010 0.000 0.901 223 L HN 0.107 nan 8.230 nan 0.000 0.433 224 E N -0.613 119.574 120.200 -0.021 0.000 2.051 224 E HA -0.211 4.137 4.350 -0.003 0.000 0.192 224 E C 2.215 178.768 176.600 -0.077 0.000 0.991 224 E CA 1.295 57.670 56.400 -0.041 0.000 0.799 224 E CB -0.316 29.361 29.700 -0.038 0.000 0.748 224 E HN 0.620 nan 8.360 nan 0.000 0.449 225 A N 0.965 123.733 122.820 -0.085 0.000 1.908 225 A HA -0.193 4.125 4.320 -0.003 0.000 0.218 225 A C 2.178 179.618 177.584 -0.240 0.000 1.181 225 A CA 1.426 53.354 52.037 -0.182 0.000 0.627 225 A CB -0.597 18.354 19.000 -0.082 0.000 0.818 225 A HN 0.290 nan 8.150 nan 0.000 0.445 226 L N -0.609 120.587 121.223 -0.045 0.000 2.109 226 L HA -0.052 4.286 4.340 -0.003 0.000 0.207 226 L C 2.283 179.172 176.870 0.031 0.000 1.086 226 L CA 2.810 57.687 54.840 0.062 0.000 0.760 226 L CB -1.116 40.988 42.059 0.074 0.000 0.910 226 L HN 0.300 nan 8.230 nan 0.000 0.437 227 T N -0.488 114.064 114.554 -0.004 0.000 2.746 227 T HA -0.206 4.142 4.350 -0.003 0.000 0.267 227 T C 1.724 176.434 174.700 0.018 0.000 1.039 227 T CA 1.680 63.786 62.100 0.011 0.000 1.142 227 T CB -0.200 68.664 68.868 -0.006 0.000 0.866 227 T HN 0.449 nan 8.240 nan 0.000 0.444 228 E N 0.697 120.857 120.200 -0.067 0.000 2.106 228 E HA -0.124 4.224 4.350 -0.003 0.000 0.192 228 E C 1.790 178.379 176.600 -0.019 0.000 0.984 228 E CA 1.434 57.797 56.400 -0.062 0.000 0.806 228 E CB -0.298 29.308 29.700 -0.156 0.000 0.750 228 E HN 0.738 nan 8.360 nan 0.000 0.458 229 H N -1.293 117.820 119.070 0.072 0.000 2.353 229 H HA -0.105 4.449 4.556 -0.003 0.000 0.300 229 H C 2.232 177.600 175.328 0.066 0.000 1.090 229 H CA 1.340 57.426 56.048 0.064 0.000 1.327 229 H CB -0.249 29.541 29.762 0.046 0.000 1.383 229 H HN 0.249 nan 8.280 nan 0.000 0.508 230 C N 0.039 119.440 119.300 0.169 0.000 2.432 230 C HA -0.164 4.294 4.460 -0.003 0.000 0.277 230 C C 2.623 177.676 174.990 0.105 0.000 1.249 230 C CA 1.475 60.564 59.018 0.118 0.000 1.725 230 C CB -0.866 26.929 27.740 0.091 0.000 2.028 230 C HN 0.674 nan 8.230 nan 0.000 0.477 231 H N 1.028 120.119 119.070 0.035 0.000 2.290 231 H HA -0.172 4.382 4.556 -0.003 0.000 0.298 231 H C 2.231 177.586 175.328 0.045 0.000 1.087 231 H CA 2.163 58.227 56.048 0.028 0.000 1.291 231 H CB -0.307 29.462 29.762 0.010 0.000 1.369 231 H HN 0.535 nan 8.280 nan 0.000 0.492 232 Q N -0.470 119.340 119.800 0.017 0.000 2.124 232 Q HA -0.121 4.216 4.340 -0.003 0.000 0.202 232 Q C 2.418 178.398 176.000 -0.034 0.000 0.977 232 Q CA 1.413 57.204 55.803 -0.020 0.000 0.850 232 Q CB -0.099 28.699 28.738 0.100 0.000 0.901 232 Q HN 0.464 nan 8.270 nan 0.000 0.429 233 L N -0.164 121.068 121.223 0.014 0.000 2.109 233 L HA -0.105 4.233 4.340 -0.003 0.000 0.207 233 L C 2.043 178.915 176.870 0.002 0.000 1.086 233 L CA 1.004 55.858 54.840 0.024 0.000 0.760 233 L CB -0.109 41.986 42.059 0.060 0.000 0.910 233 L HN -0.037 nan 8.230 nan 0.000 0.437 234 V N -0.222 119.678 119.914 -0.022 0.000 2.270 234 V HA -0.277 3.841 4.120 -0.003 0.000 0.245 234 V C 2.175 178.245 176.094 -0.039 0.000 1.043 234 V CA 2.088 64.382 62.300 -0.009 0.000 1.014 234 V CB -0.623 31.190 31.823 -0.017 0.000 0.645 234 V HN 0.495 nan 8.190 nan 0.000 0.447 235 D N -0.888 119.416 120.400 -0.160 0.000 2.310 235 D HA -0.165 4.473 4.640 -0.003 0.000 0.212 235 D C 2.167 178.421 176.300 -0.076 0.000 0.965 235 D CA 0.728 54.625 54.000 -0.172 0.000 0.879 235 D CB -0.044 40.521 40.800 -0.392 0.000 0.921 235 D HN 0.397 nan 8.370 nan 0.000 0.510 236 Q N -1.054 118.715 119.800 -0.051 0.000 2.435 236 Q HA -0.011 4.327 4.340 -0.003 0.000 0.207 236 Q C 0.976 176.972 176.000 -0.007 0.000 0.956 236 Q CA 0.480 56.271 55.803 -0.021 0.000 0.917 236 Q CB 0.171 28.903 28.738 -0.010 0.000 0.997 236 Q HN 0.375 nan 8.270 nan 0.000 0.497 237 C N -0.637 118.664 119.300 0.002 0.000 2.926 237 C HA 0.267 4.725 4.460 -0.003 0.000 0.272 237 C C 1.040 176.033 174.990 0.004 0.000 1.249 237 C CA -0.876 58.150 59.018 0.012 0.000 1.691 237 C CB -0.339 27.426 27.740 0.042 0.000 1.983 237 C HN 0.408 nan 8.230 nan 0.000 0.615 238 C N 3.282 122.579 119.300 -0.005 0.000 2.443 238 C HA 0.443 4.901 4.460 -0.003 0.000 0.369 238 C C 0.788 175.768 174.990 -0.017 0.000 1.241 238 C CA -0.329 58.680 59.018 -0.015 0.000 2.413 238 C CB 0.409 28.141 27.740 -0.015 0.000 2.451 238 C HN 0.742 nan 8.230 nan 0.000 0.595 239 N N 0.887 119.574 118.700 -0.022 0.000 3.255 239 N HA 0.378 5.116 4.740 -0.003 0.000 0.359 239 N C 0.547 176.048 175.510 -0.015 0.000 1.463 239 N CA -0.019 53.020 53.050 -0.018 0.000 0.695 239 N CB 0.169 38.642 38.487 -0.023 0.000 1.581 239 N HN 0.487 nan 8.380 nan 0.000 0.622 240 A N -0.460 122.351 122.820 -0.015 0.000 2.121 240 A HA -0.062 4.256 4.320 -0.003 0.000 0.218 240 A C 1.594 179.171 177.584 -0.011 0.000 1.154 240 A CA 1.012 53.043 52.037 -0.010 0.000 0.679 240 A CB -0.789 18.204 19.000 -0.012 0.000 0.795 240 A HN 0.739 nan 8.150 nan 0.000 0.458 241 E N -1.053 119.135 120.200 -0.020 0.000 2.427 241 E HA 0.216 4.564 4.350 -0.003 0.000 0.196 241 E C 0.881 177.471 176.600 -0.017 0.000 1.028 241 E CA 0.377 56.764 56.400 -0.022 0.000 0.864 241 E CB -0.236 29.442 29.700 -0.036 0.000 0.813 241 E HN 0.749 nan 8.360 nan 0.000 0.514 242 A N 0.537 123.348 122.820 -0.014 0.000 2.925 242 A HA -0.204 4.114 4.320 -0.003 0.000 0.265 242 A C -0.057 177.502 177.584 -0.041 0.000 1.419 242 A CA 0.722 52.758 52.037 -0.002 0.000 0.807 242 A CB -2.096 16.921 19.000 0.027 0.000 1.043 242 A HN 0.244 nan 8.150 nan 0.000 0.600 243 L N -1.867 119.303 121.223 -0.090 0.000 2.415 243 L HA 0.586 4.924 4.340 -0.003 0.000 0.256 243 L C -2.563 174.227 176.870 -0.134 0.000 1.010 243 L CA -2.691 52.022 54.840 -0.212 0.000 0.826 243 L CB 2.331 44.275 42.059 -0.192 0.000 1.405 243 L HN -0.024 nan 8.230 nan 0.000 0.410 244 P HA 0.104 nan 4.420 nan 0.000 0.272 244 P C -0.889 176.396 177.300 -0.026 0.000 1.230 244 P CA -0.272 62.812 63.100 -0.026 0.000 0.788 244 P CB 0.711 32.443 31.700 0.054 0.000 0.949 245 V N 1.753 121.660 119.914 -0.013 0.000 2.539 245 V HA 0.651 4.769 4.120 -0.003 0.000 0.292 245 V C 0.937 177.023 176.094 -0.012 0.000 1.045 245 V CA 1.084 63.373 62.300 -0.019 0.000 0.945 245 V CB 0.249 32.060 31.823 -0.021 0.000 0.993 245 V HN 1.045 nan 8.190 nan 0.000 0.464 246 G N 4.928 113.717 108.800 -0.018 0.000 2.482 246 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.214 246 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.214 246 G C 0.518 175.415 174.900 -0.007 0.000 1.271 246 G CA 0.172 45.261 45.100 -0.018 0.000 0.944 246 G HN 0.584 nan 8.290 nan 0.000 0.568 247 R N 0.709 121.205 120.500 -0.008 0.000 2.189 247 R HA 0.021 4.359 4.340 -0.003 0.000 0.223 247 R C 2.627 178.917 176.300 -0.016 0.000 1.092 247 R CA 1.383 57.482 56.100 -0.002 0.000 0.989 247 R CB -0.381 29.919 30.300 0.001 0.000 0.876 247 R HN 0.705 nan 8.270 nan 0.000 0.457 248 G N 0.843 109.644 108.800 0.002 0.000 2.985 248 G HA2 -0.112 3.846 3.960 -0.003 0.000 0.209 248 G HA3 -0.112 3.846 3.960 -0.003 0.000 0.209 248 G C 0.446 175.440 174.900 0.157 0.000 1.165 248 G CA -0.483 44.642 45.100 0.041 0.000 0.776 248 G HN 0.148 nan 8.290 nan 0.000 0.541 249 R N 0.544 121.085 120.500 0.068 0.000 2.491 249 R HA 0.312 4.650 4.340 -0.003 0.000 0.283 249 R C -0.596 175.754 176.300 0.085 0.000 1.072 249 R CA -0.315 55.806 56.100 0.035 0.000 1.048 249 R CB 0.693 30.988 30.300 -0.007 0.000 0.983 249 R HN -0.071 nan 8.270 nan 0.000 0.450 250 V N 4.776 124.726 119.914 0.060 0.000 2.461 250 V HA 0.357 4.474 4.120 -0.003 0.000 0.275 250 V C 1.239 177.385 176.094 0.086 0.000 1.047 250 V CA 0.712 63.084 62.300 0.119 0.000 0.955 250 V CB 1.018 32.901 31.823 0.101 0.000 0.988 250 V HN 1.129 nan 8.190 nan 0.000 0.471 251 G N 3.880 112.764 108.800 0.141 0.000 2.157 251 G HA2 -0.249 3.708 3.960 -0.003 0.000 0.239 251 G HA3 -0.249 3.708 3.960 -0.003 0.000 0.239 251 G C 0.573 175.332 174.900 -0.235 0.000 0.982 251 G CA 0.332 45.396 45.100 -0.060 0.000 0.650 251 G HN 0.887 nan 8.290 nan 0.000 0.527 252 L N 1.084 122.280 121.223 -0.046 0.000 2.089 252 L HA -0.062 4.275 4.340 -0.003 0.000 0.213 252 L C 2.721 179.555 176.870 -0.061 0.000 1.079 252 L CA 3.039 57.850 54.840 -0.048 0.000 0.758 252 L CB -0.668 41.407 42.059 0.026 0.000 0.891 252 L HN 0.692 nan 8.230 nan 0.000 0.433 253 W N -0.605 120.644 121.300 -0.085 0.000 2.392 253 W HA -0.161 4.497 4.660 -0.004 0.000 0.279 253 W C 1.811 178.271 176.519 -0.099 0.000 1.225 253 W CA 0.905 58.192 57.345 -0.097 0.000 1.233 253 W CB -0.989 28.268 29.460 -0.338 0.000 1.122 253 W HN 0.201 nan 8.180 nan 0.000 0.561 254 K N 0.527 120.438 120.400 -0.814 0.000 2.217 254 K HA -0.119 4.199 4.320 -0.003 0.000 0.202 254 K C 1.232 177.613 176.600 -0.366 0.000 1.051 254 K CA 1.572 57.300 56.287 -0.932 0.000 0.952 254 K CB -0.161 31.688 32.500 -1.085 0.000 0.736 254 K HN -0.070 nan 8.250 nan 0.000 0.453 255 D N 0.026 120.272 120.400 -0.257 0.000 2.355 255 D HA -0.005 4.633 4.640 -0.003 0.000 0.218 255 D C 1.358 177.592 176.300 -0.109 0.000 1.004 255 D CA 0.627 54.533 54.000 -0.157 0.000 0.880 255 D CB 0.394 41.110 40.800 -0.139 0.000 0.911 255 D HN 0.116 nan 8.370 nan 0.000 0.528 256 I N -0.744 119.776 120.570 -0.083 0.000 3.518 256 I HA 0.052 4.220 4.170 -0.003 0.000 0.260 256 I C 0.522 176.601 176.117 -0.063 0.000 1.148 256 I CA -0.031 61.167 61.300 -0.170 0.000 1.440 256 I CB -0.892 36.877 38.000 -0.385 0.000 1.485 256 I HN -0.196 nan 8.210 nan 0.000 0.456 257 F N 3.542 123.430 119.950 -0.103 0.000 2.623 257 F HA 0.007 4.532 4.527 -0.003 0.000 0.383 257 F C 1.550 177.393 175.800 0.073 0.000 1.077 257 F CA 0.060 58.121 58.000 0.101 0.000 1.268 257 F CB 0.008 39.170 39.000 0.270 0.000 1.053 257 F HN 0.108 nan 8.300 nan 0.000 0.571 258 T N 0.134 114.826 114.554 0.230 0.000 2.868 258 T HA 0.246 4.594 4.350 -0.003 0.000 0.292 258 T C 1.301 176.128 174.700 0.212 0.000 1.028 258 T CA -0.933 61.265 62.100 0.162 0.000 1.059 258 T CB 1.079 70.011 68.868 0.106 0.000 0.991 258 T HN 0.331 nan 8.240 nan 0.000 0.531 259 V N 1.959 121.959 119.914 0.144 0.000 2.317 259 V HA -0.249 3.869 4.120 -0.003 0.000 0.251 259 V C 3.024 179.206 176.094 0.145 0.000 1.065 259 V CA 2.606 64.986 62.300 0.135 0.000 1.049 259 V CB -1.504 30.368 31.823 0.081 0.000 0.651 259 V HN 1.109 nan 8.190 nan 0.000 0.450 260 S N -0.694 115.080 115.700 0.123 0.000 2.395 260 S HA -0.173 4.295 4.470 -0.003 0.000 0.225 260 S C 1.880 176.569 174.600 0.147 0.000 1.027 260 S CA 1.361 59.628 58.200 0.113 0.000 0.965 260 S CB -0.513 62.734 63.200 0.078 0.000 0.812 260 S HN 0.408 nan 8.310 nan 0.000 0.482 261 M N 3.410 123.108 119.600 0.164 0.000 2.082 261 M HA -0.119 4.359 4.480 -0.003 0.000 0.258 261 M C 1.787 178.295 176.300 0.347 0.000 1.069 261 M CA 2.041 57.450 55.300 0.183 0.000 1.102 261 M CB -1.268 31.394 32.600 0.103 0.000 1.336 261 M HN 0.426 nan 8.290 nan 0.000 0.404 262 N N -0.327 118.634 118.700 0.434 0.000 2.188 262 N HA -0.125 4.613 4.740 -0.003 0.000 0.184 262 N C 1.491 177.161 175.510 0.267 0.000 1.018 262 N CA 1.678 54.989 53.050 0.434 0.000 0.858 262 N CB -0.074 38.632 38.487 0.365 0.000 0.989 262 N HN 0.601 nan 8.380 nan 0.000 0.426 263 E N 0.001 120.323 120.200 0.203 0.000 2.072 263 E HA -0.140 4.208 4.350 -0.003 0.000 0.191 263 E C 1.795 178.490 176.600 0.158 0.000 0.985 263 E CA 0.991 57.478 56.400 0.145 0.000 0.801 263 E CB 0.027 29.790 29.700 0.105 0.000 0.750 263 E HN 0.372 nan 8.360 nan 0.000 0.452 264 K N 0.368 120.870 120.400 0.171 0.000 2.032 264 K HA -0.168 4.150 4.320 -0.003 0.000 0.209 264 K C 1.932 178.654 176.600 0.205 0.000 1.048 264 K CA 1.311 57.688 56.287 0.150 0.000 0.927 264 K CB -0.325 32.251 32.500 0.126 0.000 0.712 264 K HN 0.033 nan 8.250 nan 0.000 0.441 265 F N 2.594 122.641 119.950 0.160 0.000 2.043 265 F HA -0.327 4.197 4.527 -0.004 0.000 0.297 265 F C 1.841 177.749 175.800 0.180 0.000 1.121 265 F CA 1.836 59.964 58.000 0.213 0.000 1.199 265 F CB -0.164 39.021 39.000 0.308 0.000 0.968 265 F HN 0.067 nan 8.300 nan 0.000 0.478 266 D N 0.311 120.923 120.400 0.353 0.000 2.190 266 D HA -0.213 4.425 4.640 -0.003 0.000 0.200 266 D C 2.368 178.775 176.300 0.179 0.000 0.992 266 D CA 1.279 55.404 54.000 0.209 0.000 0.854 266 D CB -0.479 40.371 40.800 0.085 0.000 0.936 266 D HN 0.339 nan 8.370 nan 0.000 0.462 267 L N -0.053 121.243 121.223 0.121 0.000 2.023 267 L HA -0.133 4.205 4.340 -0.003 0.000 0.205 267 L C 2.455 179.330 176.870 0.008 0.000 1.073 267 L CA 0.562 55.438 54.840 0.061 0.000 0.745 267 L CB -0.097 41.989 42.059 0.045 0.000 0.900 267 L HN -0.096 nan 8.230 nan 0.000 0.435 268 V N -0.798 119.100 119.914 -0.028 0.000 2.324 268 V HA -0.386 3.732 4.120 -0.003 0.000 0.250 268 V C 2.154 178.116 176.094 -0.221 0.000 1.060 268 V CA 2.278 64.488 62.300 -0.149 0.000 1.042 268 V CB -0.805 30.916 31.823 -0.170 0.000 0.650 268 V HN 0.507 nan 8.190 nan 0.000 0.450 269 Y N 1.035 121.228 120.300 -0.179 0.000 2.181 269 Y HA -0.197 4.351 4.550 -0.004 0.000 0.288 269 Y C 2.543 178.439 175.900 -0.006 0.000 1.146 269 Y CA 1.741 59.846 58.100 0.007 0.000 1.164 269 Y CB -0.093 38.514 38.460 0.246 0.000 0.982 269 Y HN 0.048 nan 8.280 nan 0.000 0.515 270 K N 0.208 120.691 120.400 0.139 0.000 2.097 270 K HA -0.213 4.105 4.320 -0.003 0.000 0.205 270 K C 2.034 178.568 176.600 -0.111 0.000 1.050 270 K CA 1.647 57.954 56.287 0.033 0.000 0.938 270 K CB -0.420 32.143 32.500 0.105 0.000 0.718 270 K HN 0.494 nan 8.250 nan 0.000 0.442 271 Q N 1.503 121.212 119.800 -0.151 0.000 2.123 271 Q HA -0.064 4.274 4.340 -0.003 0.000 0.199 271 Q C 1.497 177.328 176.000 -0.282 0.000 0.966 271 Q CA 1.698 57.391 55.803 -0.183 0.000 0.845 271 Q CB 0.093 28.737 28.738 -0.157 0.000 0.907 271 Q HN 0.128 nan 8.270 nan 0.000 0.439 272 K N -0.870 119.236 120.400 -0.489 0.000 2.365 272 K HA 0.096 4.414 4.320 -0.003 0.000 0.197 272 K C 1.700 178.029 176.600 -0.452 0.000 1.042 272 K CA 0.483 56.385 56.287 -0.642 0.000 0.987 272 K CB 0.184 31.879 32.500 -1.341 0.000 0.779 272 K HN 0.283 nan 8.250 nan 0.000 0.484 273 M N -0.033 119.334 119.600 -0.388 0.000 2.334 273 M HA 0.042 4.520 4.480 -0.003 0.000 0.266 273 M C 1.438 177.646 176.300 -0.154 0.000 1.082 273 M CA 1.137 56.294 55.300 -0.238 0.000 1.141 273 M CB -0.898 31.471 32.600 -0.386 0.000 1.380 273 M HN 0.322 nan 8.290 nan 0.000 0.440 274 G N 1.437 110.149 108.800 -0.147 0.000 2.583 274 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.292 274 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.292 274 G C 0.615 175.475 174.900 -0.066 0.000 1.203 274 G CA 0.438 45.479 45.100 -0.099 0.000 0.987 274 G HN 0.324 nan 8.290 nan 0.000 0.554 275 K N -0.091 120.277 120.400 -0.053 0.000 2.444 275 K HA 0.189 4.507 4.320 -0.003 0.000 0.193 275 K C 1.338 177.926 176.600 -0.020 0.000 1.024 275 K CA 0.459 56.726 56.287 -0.032 0.000 1.077 275 K CB -0.968 31.514 32.500 -0.030 0.000 0.833 275 K HN 0.650 nan 8.250 nan 0.000 0.517 276 C N 4.536 123.817 119.300 -0.032 0.000 2.437 276 C HA -0.044 4.414 4.460 -0.003 0.000 0.399 276 C C 1.205 176.177 174.990 -0.030 0.000 1.478 276 C CA -0.234 58.771 59.018 -0.022 0.000 1.538 276 C CB -0.434 27.264 27.740 -0.070 0.000 2.506 276 C HN 0.544 nan 8.230 nan 0.000 0.603 277 D N 4.205 124.626 120.400 0.035 0.000 2.336 277 D HA 0.045 4.683 4.640 -0.003 0.000 0.228 277 D C 0.190 176.392 176.300 -0.163 0.000 1.120 277 D CA -0.324 53.689 54.000 0.022 0.000 0.839 277 D CB -0.303 40.568 40.800 0.119 0.000 0.932 277 D HN 0.437 nan 8.370 nan 0.000 0.509 278 L N 2.139 123.030 121.223 -0.552 0.000 2.410 278 L HA 0.346 4.683 4.340 -0.003 0.000 0.273 278 L C -0.036 176.484 176.870 -0.584 0.000 1.152 278 L CA 0.303 54.447 54.840 -1.160 0.000 0.855 278 L CB 0.793 41.990 42.059 -1.438 0.000 1.129 278 L HN 0.168 nan 8.230 nan 0.000 0.463 279 T N 1.448 115.655 114.554 -0.577 0.000 2.907 279 T HA 0.716 5.064 4.350 -0.003 0.000 0.292 279 T C -0.477 173.942 174.700 -0.469 0.000 1.043 279 T CA -0.612 61.333 62.100 -0.259 0.000 1.003 279 T CB 1.108 69.943 68.868 -0.055 0.000 1.084 279 T HN 0.279 nan 8.240 nan 0.000 0.483 280 F N -0.135 119.872 119.950 0.094 0.000 2.579 280 F HA 0.481 5.006 4.527 -0.003 0.000 0.324 280 F C 0.340 176.124 175.800 -0.027 0.000 1.058 280 F CA -1.143 56.823 58.000 -0.057 0.000 0.944 280 F CB 1.601 40.373 39.000 -0.380 0.000 1.245 280 F HN 0.527 nan 8.300 nan 0.000 0.477 281 D N 1.468 121.941 120.400 0.123 0.000 2.277 281 D HA 0.159 4.797 4.640 -0.003 0.000 0.249 281 D C 0.133 176.429 176.300 -0.007 0.000 1.134 281 D CA 0.233 54.262 54.000 0.048 0.000 0.863 281 D CB 0.953 41.751 40.800 -0.004 0.000 1.143 281 D HN 0.401 nan 8.370 nan 0.000 0.458 282 F N 1.836 121.814 119.950 0.046 0.000 2.727 282 F HA 0.078 4.603 4.527 -0.004 0.000 0.302 282 F C 0.221 176.300 175.800 0.466 0.000 1.097 282 F CA -0.265 57.880 58.000 0.240 0.000 1.330 282 F CB 0.186 39.322 39.000 0.227 0.000 1.084 282 F HN 0.381 nan 8.300 nan 0.000 0.578 283 Y N -2.596 117.900 120.300 0.326 0.000 2.702 283 Y HA 0.659 5.207 4.550 -0.004 0.000 0.336 283 Y C -1.951 174.020 175.900 0.120 0.000 1.203 283 Y CA -2.221 55.982 58.100 0.173 0.000 1.072 283 Y CB 0.572 39.091 38.460 0.098 0.000 1.327 283 Y HN -0.294 nan 8.280 nan 0.000 0.456 284 L N 0.000 121.359 121.223 0.227 0.000 2.949 284 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 284 L CA 0.000 54.916 54.840 0.126 0.000 0.813 284 L CB 0.000 42.103 42.059 0.074 0.000 0.961 284 L HN 0.000 nan 8.230 nan 0.000 0.502