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 1u9z_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIVVSGSQSQ NLAFKVAKLL NTKLTRVEYK RFPDNEIYVR IVDEINDDEA DATA SEQUENCE VIINTQKNQN DAIVETILLC DALRDEGVKK ITLVAPYLAY ARQDKKFNPG DATA SEQUENCE EAISIRALAK IYSNIVDKLI TINPHETHIK DFFTIPFIYG DAVPKLAEYV DATA SEQUENCE KDKLNDPIVL APDKGALEFA KTASKILNAE YDYLEXXXXX XXXXXIAPKT DATA SEQUENCE LDAKDRDVFI VDDIISTGGT MATAVKLLKE QGAKKIIAAC VHPVLIGDAL DATA SEQUENCE NKLYSAGVEE VVGTDTYLSE VSKVSVAEVI VDLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 I N -0.723 119.846 120.570 -0.001 0.000 2.693 2 I HA 0.899 5.068 4.170 -0.001 0.000 0.303 2 I C -1.002 175.116 176.117 0.002 0.000 1.025 2 I CA -1.207 60.095 61.300 0.002 0.000 1.086 2 I CB 2.059 40.063 38.000 0.006 0.000 1.268 2 I HN 0.443 nan 8.210 nan 0.000 0.440 3 V N 5.553 125.470 119.914 0.005 0.000 2.370 3 V HA 0.373 4.493 4.120 -0.001 0.000 0.283 3 V C 0.113 176.216 176.094 0.014 0.000 1.023 3 V CA -0.604 61.700 62.300 0.006 0.000 0.857 3 V CB 1.456 33.282 31.823 0.006 0.000 0.985 3 V HN 0.562 nan 8.190 nan 0.000 0.443 4 V N 3.944 123.865 119.914 0.011 0.000 2.398 4 V HA 0.363 4.482 4.120 -0.001 0.000 0.286 4 V C 0.407 176.507 176.094 0.010 0.000 1.026 4 V CA -0.269 62.039 62.300 0.012 0.000 0.868 4 V CB 1.927 33.756 31.823 0.010 0.000 0.982 4 V HN 0.898 nan 8.190 nan 0.000 0.443 5 S N 3.432 119.138 115.700 0.011 0.000 2.523 5 S HA 0.533 5.002 4.470 -0.001 0.000 0.275 5 S C 0.610 175.196 174.600 -0.023 0.000 1.281 5 S CA -0.209 57.991 58.200 -0.001 0.000 1.050 5 S CB 1.259 64.460 63.200 0.002 0.000 0.937 5 S HN 1.012 nan 8.310 nan 0.000 0.492 6 G N 1.269 110.046 108.800 -0.038 0.000 2.547 6 G HA2 0.340 4.299 3.960 -0.001 0.000 0.291 6 G HA3 0.340 4.299 3.960 -0.001 0.000 0.291 6 G C 1.035 175.847 174.900 -0.148 0.000 1.211 6 G CA -0.273 44.787 45.100 -0.067 0.000 0.950 6 G HN 0.719 nan 8.290 nan 0.000 0.504 7 S N -1.179 114.351 115.700 -0.283 0.000 2.406 7 S HA -0.112 4.358 4.470 -0.001 0.000 0.228 7 S C 1.702 176.120 174.600 -0.303 0.000 1.020 7 S CA 1.044 58.951 58.200 -0.488 0.000 0.965 7 S CB -0.132 62.349 63.200 -1.199 0.000 0.798 7 S HN 0.630 nan 8.310 nan 0.000 0.488 8 Q N 0.574 120.251 119.800 -0.206 0.000 2.403 8 Q HA 0.302 4.641 4.340 -0.001 0.000 0.203 8 Q C 0.159 176.101 176.000 -0.097 0.000 0.932 8 Q CA 0.229 55.947 55.803 -0.143 0.000 0.945 8 Q CB 0.329 28.998 28.738 -0.114 0.000 1.045 8 Q HN 0.452 nan 8.270 nan 0.000 0.511 9 S N 0.077 115.731 115.700 -0.077 0.000 2.901 9 S HA 0.135 4.605 4.470 -0.001 0.000 0.248 9 S C 0.562 175.148 174.600 -0.023 0.000 1.021 9 S CA -0.294 57.883 58.200 -0.038 0.000 1.090 9 S CB 0.498 63.688 63.200 -0.016 0.000 1.039 9 S HN 0.260 nan 8.310 nan 0.000 0.514 10 Q N 1.822 121.597 119.800 -0.042 0.000 2.135 10 Q HA -0.123 4.216 4.340 -0.001 0.000 0.204 10 Q C 2.100 178.115 176.000 0.026 0.000 0.981 10 Q CA 1.194 56.983 55.803 -0.023 0.000 0.856 10 Q CB -0.109 28.595 28.738 -0.057 0.000 0.902 10 Q HN 0.529 nan 8.270 nan 0.000 0.425 11 N N 0.464 119.180 118.700 0.027 0.000 2.333 11 N HA -0.115 4.625 4.740 -0.001 0.000 0.178 11 N C 1.755 177.350 175.510 0.142 0.000 1.018 11 N CA 0.412 53.516 53.050 0.090 0.000 0.882 11 N CB 0.190 38.707 38.487 0.050 0.000 0.984 11 N HN 0.178 nan 8.380 nan 0.000 0.434 12 L N 1.530 122.798 121.223 0.074 0.000 2.109 12 L HA 0.131 4.470 4.340 -0.001 0.000 0.207 12 L C 2.358 179.261 176.870 0.055 0.000 1.086 12 L CA 1.554 56.426 54.840 0.054 0.000 0.760 12 L CB -0.947 41.129 42.059 0.028 0.000 0.910 12 L HN 0.144 nan 8.230 nan 0.000 0.437 13 A N -0.803 122.055 122.820 0.064 0.000 1.933 13 A HA -0.258 4.062 4.320 -0.001 0.000 0.218 13 A C 2.249 179.891 177.584 0.098 0.000 1.175 13 A CA 1.823 53.895 52.037 0.059 0.000 0.628 13 A CB -1.145 17.886 19.000 0.051 0.000 0.814 13 A HN 0.551 nan 8.150 nan 0.000 0.444 14 F N 0.790 120.729 119.950 -0.018 0.000 2.102 14 F HA -0.116 4.410 4.527 -0.001 0.000 0.298 14 F C 2.085 177.878 175.800 -0.012 0.000 1.105 14 F CA 2.083 60.075 58.000 -0.014 0.000 1.239 14 F CB -0.292 38.700 39.000 -0.013 0.000 0.991 14 F HN 0.118 nan 8.300 nan 0.000 0.474 15 K N -0.106 120.230 120.400 -0.107 0.000 2.057 15 K HA -0.126 4.194 4.320 -0.001 0.000 0.207 15 K C 2.079 178.568 176.600 -0.186 0.000 1.049 15 K CA 1.573 57.728 56.287 -0.221 0.000 0.931 15 K CB -0.559 31.912 32.500 -0.048 0.000 0.714 15 K HN 0.208 nan 8.250 nan 0.000 0.440 16 V N 1.247 121.103 119.914 -0.098 0.000 2.307 16 V HA -0.230 3.889 4.120 -0.001 0.000 0.245 16 V C 2.279 178.316 176.094 -0.095 0.000 1.045 16 V CA 2.040 64.293 62.300 -0.078 0.000 1.024 16 V CB -0.538 31.261 31.823 -0.041 0.000 0.651 16 V HN 0.361 nan 8.190 nan 0.000 0.449 17 A N -0.775 121.987 122.820 -0.097 0.000 2.015 17 A HA -0.226 4.094 4.320 -0.001 0.000 0.219 17 A C 2.277 179.776 177.584 -0.142 0.000 1.163 17 A CA 1.969 53.954 52.037 -0.087 0.000 0.646 17 A CB -0.381 18.597 19.000 -0.036 0.000 0.806 17 A HN 0.527 nan 8.150 nan 0.000 0.448 18 K N -0.384 119.862 120.400 -0.257 0.000 2.031 18 K HA 0.079 4.398 4.320 -0.001 0.000 0.205 18 K C 1.807 178.303 176.600 -0.172 0.000 1.049 18 K CA 0.966 57.079 56.287 -0.289 0.000 0.939 18 K CB -0.253 31.947 32.500 -0.501 0.000 0.717 18 K HN 0.457 nan 8.250 nan 0.000 0.438 19 L N 0.811 121.943 121.223 -0.151 0.000 2.083 19 L HA -0.168 4.171 4.340 -0.001 0.000 0.209 19 L C 1.952 178.776 176.870 -0.077 0.000 1.083 19 L CA 1.002 55.782 54.840 -0.100 0.000 0.752 19 L CB -0.237 41.772 42.059 -0.084 0.000 0.899 19 L HN 0.241 nan 8.230 nan 0.000 0.433 20 L N -0.232 120.946 121.223 -0.075 0.000 2.610 20 L HA -0.027 4.313 4.340 -0.001 0.000 0.232 20 L C 0.526 177.366 176.870 -0.050 0.000 1.149 20 L CA -0.053 54.754 54.840 -0.055 0.000 0.872 20 L CB -0.684 41.346 42.059 -0.048 0.000 0.992 20 L HN 0.441 nan 8.230 nan 0.000 0.447 21 N N 0.616 119.279 118.700 -0.061 0.000 2.696 21 N HA -0.175 4.565 4.740 -0.001 0.000 0.256 21 N C -0.662 174.827 175.510 -0.036 0.000 1.031 21 N CA 0.946 53.967 53.050 -0.049 0.000 0.730 21 N CB -0.641 37.823 38.487 -0.038 0.000 0.894 21 N HN 0.211 nan 8.380 nan 0.000 0.544 22 T N 0.533 115.065 114.554 -0.038 0.000 2.896 22 T HA 0.363 4.713 4.350 -0.001 0.000 0.297 22 T C -0.461 174.234 174.700 -0.007 0.000 1.108 22 T CA -0.839 61.249 62.100 -0.019 0.000 1.004 22 T CB 1.780 70.638 68.868 -0.017 0.000 1.159 22 T HN 0.310 nan 8.240 nan 0.000 0.499 23 K N 1.556 121.963 120.400 0.010 0.000 2.205 23 K HA 0.468 4.788 4.320 -0.001 0.000 0.279 23 K C -0.673 175.951 176.600 0.042 0.000 1.027 23 K CA -0.725 55.582 56.287 0.032 0.000 0.932 23 K CB 0.616 33.135 32.500 0.031 0.000 1.032 23 K HN 0.330 nan 8.250 nan 0.000 0.466 24 L N 3.921 125.189 121.223 0.075 0.000 2.433 24 L HA 0.099 4.439 4.340 -0.001 0.000 0.275 24 L C -0.447 176.455 176.870 0.054 0.000 1.128 24 L CA 0.751 55.639 54.840 0.079 0.000 0.875 24 L CB 0.802 42.947 42.059 0.144 0.000 1.171 24 L HN 0.628 nan 8.230 nan 0.000 0.463 25 T N 5.327 119.904 114.554 0.038 0.000 2.761 25 T HA 0.069 4.419 4.350 -0.001 0.000 0.287 25 T C 0.405 175.122 174.700 0.028 0.000 0.931 25 T CA -0.180 61.937 62.100 0.028 0.000 1.164 25 T CB -0.288 68.593 68.868 0.020 0.000 0.876 25 T HN 0.458 nan 8.240 nan 0.000 0.534 26 R N 3.609 124.125 120.500 0.027 0.000 2.480 26 R HA 0.180 4.519 4.340 -0.001 0.000 0.303 26 R C -1.074 175.240 176.300 0.023 0.000 0.985 26 R CA 0.260 56.375 56.100 0.025 0.000 1.051 26 R CB -0.106 30.208 30.300 0.023 0.000 0.935 26 R HN 0.407 nan 8.270 nan 0.000 0.410 27 V N 5.000 124.930 119.914 0.026 0.000 2.483 27 V HA 0.256 4.376 4.120 -0.001 0.000 0.297 27 V C -0.092 176.032 176.094 0.049 0.000 1.027 27 V CA -0.818 61.497 62.300 0.027 0.000 0.855 27 V CB 1.513 33.349 31.823 0.021 0.000 0.995 27 V HN 0.813 nan 8.190 nan 0.000 0.424 28 E N 3.316 123.546 120.200 0.050 0.000 2.313 28 E HA 0.411 4.761 4.350 -0.001 0.000 0.276 28 E C -1.735 174.942 176.600 0.129 0.000 1.031 28 E CA -0.388 56.068 56.400 0.092 0.000 0.857 28 E CB 1.089 30.856 29.700 0.112 0.000 1.040 28 E HN 0.670 nan 8.360 nan 0.000 0.408 29 Y N 4.342 124.656 120.300 0.024 0.000 2.433 29 Y HA 0.375 4.925 4.550 -0.001 0.000 0.337 29 Y C -1.354 174.568 175.900 0.037 0.000 1.026 29 Y CA -0.647 57.463 58.100 0.018 0.000 1.037 29 Y CB 0.997 39.452 38.460 -0.008 0.000 1.245 29 Y HN 0.542 nan 8.280 nan 0.000 0.443 30 K N 4.135 124.167 120.400 -0.614 0.000 2.571 30 K HA 0.662 4.982 4.320 -0.001 0.000 0.289 30 K C -1.795 174.395 176.600 -0.683 0.000 1.028 30 K CA -1.318 54.640 56.287 -0.549 0.000 0.895 30 K CB 1.700 34.017 32.500 -0.306 0.000 1.534 30 K HN 0.527 nan 8.250 nan 0.000 0.421 31 R N 1.076 121.299 120.500 -0.461 0.000 2.494 31 R HA 0.406 4.746 4.340 -0.001 0.000 0.305 31 R C -0.704 175.432 176.300 -0.273 0.000 0.959 31 R CA -0.687 55.221 56.100 -0.320 0.000 0.864 31 R CB 0.838 31.046 30.300 -0.153 0.000 1.159 31 R HN 0.493 nan 8.270 nan 0.000 0.446 32 F N 2.590 122.490 119.950 -0.084 0.000 2.426 32 F HA 0.132 4.659 4.527 -0.001 0.000 0.309 32 F C -0.719 175.048 175.800 -0.056 0.000 1.246 32 F CA -1.325 56.627 58.000 -0.080 0.000 1.229 32 F CB 0.129 39.093 39.000 -0.060 0.000 1.255 32 F HN 0.370 nan 8.300 nan 0.000 0.558 33 P HA -0.203 nan 4.420 nan 0.000 0.216 33 P C 0.629 177.970 177.300 0.068 0.000 1.150 33 P CA 1.703 64.852 63.100 0.081 0.000 0.843 33 P CB -0.085 31.651 31.700 0.060 0.000 0.787 34 D N -2.895 117.555 120.400 0.084 0.000 2.363 34 D HA -0.055 4.584 4.640 -0.001 0.000 0.226 34 D C 0.618 176.958 176.300 0.066 0.000 1.020 34 D CA 0.217 54.251 54.000 0.057 0.000 0.892 34 D CB -1.036 39.786 40.800 0.036 0.000 0.900 34 D HN 0.070 nan 8.370 nan 0.000 0.531 35 N N -0.662 118.089 118.700 0.085 0.000 2.997 35 N HA -0.184 4.555 4.740 -0.001 0.000 0.214 35 N C -1.030 174.531 175.510 0.085 0.000 0.904 35 N CA 0.634 53.724 53.050 0.066 0.000 1.021 35 N CB -1.222 37.295 38.487 0.051 0.000 1.040 35 N HN 0.404 nan 8.380 nan 0.000 0.573 36 E N 0.698 120.988 120.200 0.150 0.000 2.398 36 E HA 0.182 4.532 4.350 -0.001 0.000 0.263 36 E C 0.435 177.128 176.600 0.154 0.000 1.046 36 E CA -0.045 56.462 56.400 0.179 0.000 0.908 36 E CB 0.820 30.663 29.700 0.239 0.000 0.963 36 E HN 0.267 nan 8.360 nan 0.000 0.431 37 I N 2.455 123.090 120.570 0.109 0.000 2.575 37 I HA 0.057 4.227 4.170 -0.001 0.000 0.285 37 I C -0.416 175.733 176.117 0.053 0.000 1.085 37 I CA -0.120 61.185 61.300 0.009 0.000 1.403 37 I CB 0.285 38.335 38.000 0.083 0.000 1.409 37 I HN 0.476 nan 8.210 nan 0.000 0.557 38 Y N 6.874 127.000 120.300 -0.290 0.000 2.329 38 Y HA 0.572 5.121 4.550 -0.001 0.000 0.328 38 Y C -0.882 174.919 175.900 -0.165 0.000 0.992 38 Y CA -0.902 57.051 58.100 -0.245 0.000 1.151 38 Y CB 1.359 39.447 38.460 -0.619 0.000 1.150 38 Y HN 0.293 nan 8.280 nan 0.000 0.450 39 V N 4.321 123.878 119.914 -0.595 0.000 2.680 39 V HA 0.809 4.928 4.120 -0.001 0.000 0.309 39 V C -1.142 174.576 176.094 -0.626 0.000 1.052 39 V CA -1.007 61.038 62.300 -0.425 0.000 0.908 39 V CB 1.918 33.670 31.823 -0.118 0.000 1.001 39 V HN 0.896 nan 8.190 nan 0.000 0.431 40 R N 3.968 124.241 120.500 -0.379 0.000 2.515 40 R HA 0.572 4.911 4.340 -0.001 0.000 0.278 40 R C -1.627 174.626 176.300 -0.078 0.000 1.107 40 R CA -0.768 55.189 56.100 -0.239 0.000 0.945 40 R CB 1.795 31.977 30.300 -0.197 0.000 1.219 40 R HN 0.785 nan 8.270 nan 0.000 0.434 41 I N 6.265 126.807 120.570 -0.046 0.000 2.347 41 I HA 0.045 4.215 4.170 -0.001 0.000 0.294 41 I C 1.380 177.499 176.117 0.005 0.000 1.090 41 I CA 0.039 61.332 61.300 -0.012 0.000 1.314 41 I CB 0.949 38.945 38.000 -0.007 0.000 1.423 41 I HN 0.603 nan 8.210 nan 0.000 0.503 42 V N 5.240 125.163 119.914 0.015 0.000 2.283 42 V HA -0.132 3.988 4.120 -0.001 0.000 0.243 42 V C 0.938 177.045 176.094 0.021 0.000 1.039 42 V CA 1.337 63.652 62.300 0.024 0.000 1.016 42 V CB -0.387 31.454 31.823 0.030 0.000 0.650 42 V HN 0.648 nan 8.190 nan 0.000 0.449 43 D N 0.432 120.843 120.400 0.019 0.000 2.360 43 D HA 0.175 4.815 4.640 -0.001 0.000 0.242 43 D C 0.286 176.595 176.300 0.015 0.000 1.184 43 D CA -0.061 53.950 54.000 0.017 0.000 0.930 43 D CB 0.381 41.192 40.800 0.018 0.000 1.161 43 D HN 0.328 nan 8.370 nan 0.000 0.447 44 E N 0.539 120.748 120.200 0.014 0.000 2.313 44 E HA 0.267 4.616 4.350 -0.001 0.000 0.276 44 E C -0.146 176.460 176.600 0.012 0.000 1.031 44 E CA -0.218 56.190 56.400 0.013 0.000 0.857 44 E CB 1.349 31.056 29.700 0.012 0.000 1.040 44 E HN 0.290 nan 8.360 nan 0.000 0.408 45 I N 4.123 124.699 120.570 0.011 0.000 2.412 45 I HA 0.069 4.238 4.170 -0.001 0.000 0.279 45 I C 0.926 177.048 176.117 0.009 0.000 1.063 45 I CA -0.413 60.892 61.300 0.010 0.000 1.193 45 I CB 0.313 38.319 38.000 0.009 0.000 1.370 45 I HN 0.316 nan 8.210 nan 0.000 0.479 46 N N 3.045 121.750 118.700 0.008 0.000 2.132 46 N HA -0.076 4.664 4.740 -0.001 0.000 0.187 46 N C 0.761 176.275 175.510 0.006 0.000 1.038 46 N CA 0.684 53.739 53.050 0.007 0.000 0.846 46 N CB -0.088 38.403 38.487 0.007 0.000 1.012 46 N HN 0.540 nan 8.380 nan 0.000 0.429 47 D N 1.903 122.306 120.400 0.006 0.000 2.474 47 D HA -0.094 4.545 4.640 -0.001 0.000 0.232 47 D C -0.147 176.157 176.300 0.006 0.000 1.177 47 D CA 0.366 54.368 54.000 0.005 0.000 0.876 47 D CB 0.595 41.397 40.800 0.003 0.000 1.208 47 D HN 0.261 nan 8.370 nan 0.000 0.464 48 D N 1.154 121.557 120.400 0.005 0.000 2.501 48 D HA 0.091 4.731 4.640 -0.001 0.000 0.226 48 D C -0.111 176.193 176.300 0.007 0.000 1.198 48 D CA -0.212 53.792 54.000 0.007 0.000 0.830 48 D CB 0.001 40.805 40.800 0.007 0.000 1.014 48 D HN 0.339 nan 8.370 nan 0.000 0.496 49 E N 0.377 120.580 120.200 0.005 0.000 2.283 49 E HA 0.580 4.930 4.350 -0.001 0.000 0.258 49 E C -1.545 175.056 176.600 0.003 0.000 0.893 49 E CA -0.675 55.727 56.400 0.004 0.000 0.798 49 E CB 1.783 31.483 29.700 0.001 0.000 1.242 49 E HN 0.208 nan 8.360 nan 0.000 0.414 50 A N 3.019 125.842 122.820 0.005 0.000 2.356 50 A HA 0.710 5.030 4.320 -0.001 0.000 0.323 50 A C -0.943 176.642 177.584 0.001 0.000 1.119 50 A CA -0.589 51.451 52.037 0.004 0.000 0.790 50 A CB 1.635 20.640 19.000 0.008 0.000 1.273 50 A HN 0.322 nan 8.150 nan 0.000 0.452 51 V N 2.732 122.645 119.914 -0.002 0.000 2.407 51 V HA 0.342 4.462 4.120 -0.001 0.000 0.291 51 V C -0.461 175.630 176.094 -0.004 0.000 1.018 51 V CA -0.105 62.190 62.300 -0.008 0.000 0.842 51 V CB 1.141 32.955 31.823 -0.016 0.000 0.996 51 V HN 0.715 nan 8.190 nan 0.000 0.426 52 I N 5.952 126.520 120.570 -0.003 0.000 2.315 52 I HA 0.446 4.615 4.170 -0.001 0.000 0.291 52 I C -0.425 175.688 176.117 -0.007 0.000 1.006 52 I CA -0.207 61.094 61.300 0.001 0.000 1.265 52 I CB 1.296 39.304 38.000 0.013 0.000 1.387 52 I HN 0.448 nan 8.210 nan 0.000 0.475 53 I N 6.449 127.016 120.570 -0.005 0.000 2.390 53 I HA 0.296 4.465 4.170 -0.001 0.000 0.283 53 I C -0.554 175.559 176.117 -0.007 0.000 1.016 53 I CA -0.257 61.039 61.300 -0.008 0.000 1.151 53 I CB 1.062 39.059 38.000 -0.004 0.000 1.293 53 I HN 0.531 nan 8.210 nan 0.000 0.458 54 N N 3.820 122.517 118.700 -0.004 0.000 2.599 54 N HA 0.162 4.902 4.740 -0.001 0.000 0.283 54 N C -0.631 174.889 175.510 0.016 0.000 1.160 54 N CA -0.217 52.831 53.050 -0.004 0.000 0.869 54 N CB 1.550 40.037 38.487 -0.001 0.000 1.448 54 N HN 0.434 nan 8.380 nan 0.000 0.535 55 T N 1.112 115.678 114.554 0.021 0.000 2.813 55 T HA 0.185 4.534 4.350 -0.001 0.000 0.297 55 T C -0.040 174.707 174.700 0.078 0.000 1.036 55 T CA 0.131 62.271 62.100 0.067 0.000 1.044 55 T CB 0.372 69.285 68.868 0.076 0.000 0.993 55 T HN 0.440 nan 8.240 nan 0.000 0.535 56 Q N 2.425 122.329 119.800 0.174 0.000 2.769 56 Q HA 0.238 4.578 4.340 -0.001 0.000 0.375 56 Q C 0.977 177.119 176.000 0.236 0.000 0.996 56 Q CA -0.396 55.519 55.803 0.187 0.000 1.042 56 Q CB 0.718 29.572 28.738 0.194 0.000 1.329 56 Q HN 0.638 nan 8.270 nan 0.000 0.427 57 K N 1.052 121.439 120.400 -0.022 0.000 2.057 57 K HA -0.028 4.292 4.320 -0.001 0.000 0.206 57 K C 0.135 176.680 176.600 -0.092 0.000 1.050 57 K CA 0.872 56.974 56.287 -0.308 0.000 0.935 57 K CB 0.411 32.458 32.500 -0.755 0.000 0.715 57 K HN 0.229 nan 8.250 nan 0.000 0.439 58 N N 2.316 120.987 118.700 -0.047 0.000 2.949 58 N HA 0.032 4.772 4.740 -0.001 0.000 0.243 58 N C -0.015 175.538 175.510 0.072 0.000 1.113 58 N CA -0.004 53.052 53.050 0.010 0.000 0.980 58 N CB 1.444 39.932 38.487 0.002 0.000 1.256 58 N HN 0.163 nan 8.380 nan 0.000 0.508 59 Q N 0.963 120.823 119.800 0.100 0.000 1.968 59 Q HA -0.257 4.083 4.340 -0.001 0.000 0.216 59 Q C 1.274 177.399 176.000 0.209 0.000 1.037 59 Q CA 1.973 57.868 55.803 0.153 0.000 0.889 59 Q CB -0.249 28.522 28.738 0.056 0.000 0.998 59 Q HN 0.445 nan 8.270 nan 0.000 0.417 60 N N 0.313 119.136 118.700 0.206 0.000 2.120 60 N HA -0.138 4.601 4.740 -0.001 0.000 0.188 60 N C 1.256 176.844 175.510 0.129 0.000 1.024 60 N CA 1.444 54.599 53.050 0.175 0.000 0.852 60 N CB -0.472 38.103 38.487 0.146 0.000 1.003 60 N HN 0.285 nan 8.380 nan 0.000 0.424 61 D N 1.002 121.471 120.400 0.114 0.000 2.123 61 D HA -0.064 4.575 4.640 -0.001 0.000 0.196 61 D C 1.861 178.230 176.300 0.115 0.000 0.992 61 D CA 1.225 55.292 54.000 0.112 0.000 0.833 61 D CB -0.361 40.503 40.800 0.105 0.000 0.954 61 D HN 0.250 nan 8.370 nan 0.000 0.455 62 A N 0.637 123.523 122.820 0.109 0.000 1.902 62 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 62 A C 2.393 180.062 177.584 0.142 0.000 1.181 62 A CA 0.932 53.034 52.037 0.109 0.000 0.623 62 A CB -0.694 18.372 19.000 0.110 0.000 0.818 62 A HN 0.201 nan 8.150 nan 0.000 0.443 63 I N -0.574 120.094 120.570 0.163 0.000 2.179 63 I HA -0.213 3.957 4.170 -0.001 0.000 0.242 63 I C 2.337 178.519 176.117 0.108 0.000 1.088 63 I CA 1.255 62.650 61.300 0.159 0.000 1.357 63 I CB -0.349 37.723 38.000 0.119 0.000 1.051 63 I HN 0.153 nan 8.210 nan 0.000 0.409 64 V N 0.859 120.827 119.914 0.091 0.000 2.427 64 V HA -0.275 3.844 4.120 -0.001 0.000 0.248 64 V C 2.482 178.631 176.094 0.091 0.000 1.051 64 V CA 2.111 64.457 62.300 0.075 0.000 1.048 64 V CB -0.697 31.169 31.823 0.073 0.000 0.666 64 V HN 0.532 nan 8.190 nan 0.000 0.456 65 E N 0.019 120.287 120.200 0.113 0.000 2.153 65 E HA -0.219 4.131 4.350 -0.001 0.000 0.194 65 E C 2.088 178.746 176.600 0.097 0.000 0.988 65 E CA 1.788 58.261 56.400 0.122 0.000 0.811 65 E CB -0.136 29.652 29.700 0.147 0.000 0.746 65 E HN 0.579 nan 8.360 nan 0.000 0.466 66 T N 0.984 115.602 114.554 0.107 0.000 2.812 66 T HA -0.042 4.307 4.350 -0.001 0.000 0.264 66 T C 1.840 176.600 174.700 0.101 0.000 1.042 66 T CA 1.134 63.302 62.100 0.113 0.000 1.140 66 T CB -0.140 68.833 68.868 0.175 0.000 0.870 66 T HN 0.189 nan 8.240 nan 0.000 0.445 67 I N 0.923 121.548 120.570 0.091 0.000 2.264 67 I HA -0.149 4.020 4.170 -0.001 0.000 0.248 67 I C 2.083 178.230 176.117 0.050 0.000 1.111 67 I CA 1.226 62.564 61.300 0.063 0.000 1.382 67 I CB -0.318 37.704 38.000 0.036 0.000 1.060 67 I HN 0.229 nan 8.210 nan 0.000 0.418 68 L N -0.303 120.950 121.223 0.050 0.000 2.131 68 L HA -0.128 4.211 4.340 -0.001 0.000 0.206 68 L C 2.447 179.330 176.870 0.022 0.000 1.087 68 L CA 0.870 55.730 54.840 0.034 0.000 0.767 68 L CB -0.453 41.626 42.059 0.034 0.000 0.917 68 L HN 0.235 nan 8.230 nan 0.000 0.441 69 L N -0.815 120.427 121.223 0.032 0.000 2.083 69 L HA -0.232 4.107 4.340 -0.001 0.000 0.209 69 L C 2.744 179.629 176.870 0.025 0.000 1.083 69 L CA 1.010 55.863 54.840 0.022 0.000 0.752 69 L CB -0.575 41.503 42.059 0.033 0.000 0.899 69 L HN 0.380 nan 8.230 nan 0.000 0.433 70 C N -0.251 119.073 119.300 0.040 0.000 2.432 70 C HA -0.205 4.254 4.460 -0.001 0.000 0.277 70 C C 2.533 177.541 174.990 0.030 0.000 1.249 70 C CA 1.136 60.179 59.018 0.041 0.000 1.725 70 C CB -0.752 27.024 27.740 0.059 0.000 2.028 70 C HN 0.605 nan 8.230 nan 0.000 0.477 71 D N 0.539 120.955 120.400 0.026 0.000 2.149 71 D HA -0.115 4.524 4.640 -0.001 0.000 0.198 71 D C 2.071 178.378 176.300 0.012 0.000 0.990 71 D CA 1.524 55.535 54.000 0.019 0.000 0.839 71 D CB -0.048 40.763 40.800 0.018 0.000 0.948 71 D HN 0.439 nan 8.370 nan 0.000 0.460 72 A N -0.388 122.435 122.820 0.004 0.000 1.968 72 A HA 0.024 4.344 4.320 -0.001 0.000 0.217 72 A C 2.227 179.813 177.584 0.002 0.000 1.169 72 A CA 0.597 52.631 52.037 -0.005 0.000 0.638 72 A CB -0.497 18.488 19.000 -0.025 0.000 0.812 72 A HN 0.332 nan 8.150 nan 0.000 0.446 73 L N -1.121 120.107 121.223 0.008 0.000 2.095 73 L HA -0.086 4.253 4.340 -0.001 0.000 0.204 73 L C 2.754 179.633 176.870 0.014 0.000 1.080 73 L CA 0.609 55.455 54.840 0.011 0.000 0.759 73 L CB -0.398 41.670 42.059 0.015 0.000 0.914 73 L HN 0.211 nan 8.230 nan 0.000 0.439 74 R N 0.134 120.644 120.500 0.017 0.000 2.081 74 R HA -0.182 4.158 4.340 -0.001 0.000 0.235 74 R C 1.494 177.803 176.300 0.014 0.000 1.131 74 R CA 1.373 57.484 56.100 0.018 0.000 0.960 74 R CB -0.902 29.410 30.300 0.020 0.000 0.856 74 R HN 0.277 nan 8.270 nan 0.000 0.436 75 D N 0.344 120.752 120.400 0.013 0.000 2.392 75 D HA -0.111 4.528 4.640 -0.001 0.000 0.228 75 D C 0.858 177.165 176.300 0.011 0.000 1.003 75 D CA 0.622 54.629 54.000 0.012 0.000 0.917 75 D CB 0.170 40.977 40.800 0.011 0.000 0.890 75 D HN 0.131 nan 8.370 nan 0.000 0.532 76 E N -1.577 118.630 120.200 0.011 0.000 2.630 76 E HA 0.327 4.677 4.350 -0.001 0.000 0.218 76 E C 0.809 177.415 176.600 0.010 0.000 0.977 76 E CA 0.314 56.720 56.400 0.010 0.000 1.038 76 E CB 0.580 30.285 29.700 0.009 0.000 1.051 76 E HN 0.162 nan 8.360 nan 0.000 0.487 77 G N -0.141 108.666 108.800 0.011 0.000 2.979 77 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.238 77 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.238 77 G C -0.292 174.616 174.900 0.012 0.000 1.805 77 G CA -0.447 44.660 45.100 0.011 0.000 1.389 77 G HN 0.576 nan 8.290 nan 0.000 0.517 78 V N 1.391 121.312 119.914 0.011 0.000 5.273 78 V HA -0.221 3.898 4.120 -0.001 0.000 0.375 78 V C 1.591 177.694 176.094 0.015 0.000 0.716 78 V CA 2.420 64.727 62.300 0.012 0.000 1.405 78 V CB -0.681 31.150 31.823 0.013 0.000 1.646 78 V HN 0.898 nan 8.190 nan 0.000 0.466 79 K N 2.284 122.693 120.400 0.013 0.000 2.305 79 K HA 0.127 4.446 4.320 -0.001 0.000 0.199 79 K C 0.795 177.406 176.600 0.018 0.000 1.047 79 K CA 0.938 57.234 56.287 0.015 0.000 0.976 79 K CB 0.184 32.692 32.500 0.013 0.000 0.765 79 K HN 0.707 nan 8.250 nan 0.000 0.474 80 K N 0.871 121.280 120.400 0.016 0.000 2.507 80 K HA 0.375 4.694 4.320 -0.001 0.000 0.252 80 K C -1.380 175.230 176.600 0.016 0.000 0.943 80 K CA -0.316 55.981 56.287 0.017 0.000 0.808 80 K CB 1.045 33.553 32.500 0.012 0.000 1.142 80 K HN -0.106 nan 8.250 nan 0.000 0.426 81 I N 3.174 123.758 120.570 0.023 0.000 2.389 81 I HA 0.224 4.393 4.170 -0.001 0.000 0.288 81 I C -0.459 175.670 176.117 0.019 0.000 0.999 81 I CA -0.714 60.599 61.300 0.022 0.000 1.129 81 I CB 2.225 40.246 38.000 0.034 0.000 1.288 81 I HN 0.486 nan 8.210 nan 0.000 0.444 82 T N 7.049 121.606 114.554 0.004 0.000 2.758 82 T HA 0.414 4.763 4.350 -0.001 0.000 0.285 82 T C -0.499 174.189 174.700 -0.020 0.000 0.981 82 T CA -0.365 61.727 62.100 -0.013 0.000 0.965 82 T CB 1.309 70.160 68.868 -0.027 0.000 0.927 82 T HN 0.241 nan 8.240 nan 0.000 0.448 83 L N 5.588 126.792 121.223 -0.032 0.000 2.264 83 L HA 0.591 4.931 4.340 -0.001 0.000 0.289 83 L C -0.790 176.027 176.870 -0.088 0.000 1.044 83 L CA -0.353 54.460 54.840 -0.046 0.000 0.807 83 L CB 0.834 42.866 42.059 -0.045 0.000 1.192 83 L HN 0.403 nan 8.230 nan 0.000 0.425 84 V N 5.852 125.726 119.914 -0.067 0.000 2.318 84 V HA 0.640 4.759 4.120 -0.001 0.000 0.271 84 V C 0.459 176.518 176.094 -0.058 0.000 1.030 84 V CA -0.165 62.090 62.300 -0.075 0.000 0.844 84 V CB 0.881 32.673 31.823 -0.051 0.000 1.015 84 V HN 0.924 nan 8.190 nan 0.000 0.460 85 A N 6.996 129.768 122.820 -0.080 0.000 2.786 85 A HA 0.651 4.970 4.320 -0.001 0.000 0.346 85 A C -1.564 176.016 177.584 -0.005 0.000 1.265 85 A CA -1.413 50.599 52.037 -0.042 0.000 0.858 85 A CB 0.635 19.584 19.000 -0.085 0.000 1.118 85 A HN 0.608 nan 8.150 nan 0.000 0.482 86 P HA -0.236 nan 4.420 nan 0.000 0.218 86 P C 0.148 177.561 177.300 0.188 0.000 1.165 86 P CA 1.619 64.786 63.100 0.112 0.000 0.922 86 P CB -0.037 31.738 31.700 0.125 0.000 0.794 87 Y N -0.168 120.160 120.300 0.046 0.000 2.353 87 Y HA 0.478 5.027 4.550 -0.001 0.000 0.340 87 Y C -0.605 175.277 175.900 -0.030 0.000 0.972 87 Y CA -1.451 56.612 58.100 -0.061 0.000 1.157 87 Y CB 0.295 38.765 38.460 0.017 0.000 1.157 87 Y HN -0.241 nan 8.280 nan 0.000 0.495 88 L N 7.068 127.994 121.223 -0.494 0.000 2.259 88 L HA 0.699 5.038 4.340 -0.001 0.000 0.288 88 L C 0.029 176.627 176.870 -0.454 0.000 1.051 88 L CA -0.213 54.451 54.840 -0.292 0.000 0.824 88 L CB 0.130 42.143 42.059 -0.078 0.000 1.206 88 L HN 0.809 nan 8.230 nan 0.000 0.429 89 A N 3.777 126.456 122.820 -0.237 0.000 2.429 89 A HA 0.256 4.575 4.320 -0.001 0.000 0.242 89 A C 0.260 177.852 177.584 0.013 0.000 1.088 89 A CA 0.328 52.257 52.037 -0.179 0.000 0.784 89 A CB -0.346 18.658 19.000 0.008 0.000 1.038 89 A HN 0.873 nan 8.150 nan 0.000 0.501 90 Y N -1.734 118.549 120.300 -0.027 0.000 4.753 90 Y HA -0.334 4.216 4.550 -0.001 0.000 0.232 90 Y C 1.821 177.720 175.900 -0.003 0.000 1.029 90 Y CA 1.028 59.123 58.100 -0.008 0.000 1.996 90 Y CB -1.987 36.481 38.460 0.012 0.000 1.602 90 Y HN 0.830 nan 8.280 nan 0.000 0.621 91 A N -0.092 122.759 122.820 0.053 0.000 2.119 91 A HA -0.051 4.268 4.320 -0.001 0.000 0.217 91 A C 2.136 179.793 177.584 0.122 0.000 1.153 91 A CA 1.082 53.179 52.037 0.099 0.000 0.692 91 A CB -0.280 18.760 19.000 0.066 0.000 0.799 91 A HN 0.519 nan 8.150 nan 0.000 0.458 92 R N -0.502 119.984 120.500 -0.024 0.000 2.307 92 R HA 0.029 4.369 4.340 -0.001 0.000 0.199 92 R C 0.124 176.473 176.300 0.082 0.000 1.000 92 R CA 0.305 56.314 56.100 -0.152 0.000 1.023 92 R CB 0.107 30.167 30.300 -0.400 0.000 0.908 92 R HN 0.335 nan 8.270 nan 0.000 0.473 93 Q N 1.129 121.022 119.800 0.155 0.000 3.150 93 Q HA 0.031 4.371 4.340 -0.001 0.000 0.297 93 Q C 0.021 176.204 176.000 0.305 0.000 1.382 93 Q CA 0.177 56.130 55.803 0.250 0.000 1.059 93 Q CB 0.564 29.403 28.738 0.167 0.000 1.559 93 Q HN 0.216 nan 8.270 nan 0.000 0.548 94 D N 1.015 121.687 120.400 0.453 0.000 2.084 94 D HA -0.128 4.511 4.640 -0.001 0.000 0.194 94 D C 0.684 177.199 176.300 0.358 0.000 0.990 94 D CA 1.487 55.752 54.000 0.442 0.000 0.826 94 D CB 0.586 41.720 40.800 0.556 0.000 0.971 94 D HN 0.443 nan 8.370 nan 0.000 0.453 95 K N -0.519 119.982 120.400 0.168 0.000 2.318 95 K HA 0.404 4.723 4.320 -0.001 0.000 0.265 95 K C -0.653 175.885 176.600 -0.103 0.000 1.055 95 K CA -0.867 55.394 56.287 -0.044 0.000 0.896 95 K CB 1.431 33.787 32.500 -0.240 0.000 1.479 95 K HN -0.370 nan 8.250 nan 0.000 0.449 96 K N 1.236 121.569 120.400 -0.113 0.000 2.262 96 K HA 0.184 4.503 4.320 -0.001 0.000 0.288 96 K C -0.330 176.221 176.600 -0.081 0.000 1.090 96 K CA -0.151 56.128 56.287 -0.013 0.000 0.918 96 K CB -0.033 32.463 32.500 -0.008 0.000 1.139 96 K HN 0.397 nan 8.250 nan 0.000 0.462 97 F N 1.061 121.030 119.950 0.032 0.000 2.811 97 F HA 0.068 4.594 4.527 -0.001 0.000 0.301 97 F C 0.540 176.352 175.800 0.020 0.000 1.151 97 F CA 0.141 58.159 58.000 0.030 0.000 1.412 97 F CB 0.138 39.158 39.000 0.034 0.000 1.113 97 F HN 0.407 nan 8.300 nan 0.000 0.579 98 N N -0.625 118.171 118.700 0.160 0.000 2.745 98 N HA 0.143 4.882 4.740 -0.001 0.000 0.256 98 N C -3.003 172.542 175.510 0.059 0.000 1.268 98 N CA -1.130 51.977 53.050 0.096 0.000 0.887 98 N CB 2.284 40.829 38.487 0.096 0.000 1.575 98 N HN -0.348 nan 8.380 nan 0.000 0.496 99 P HA 0.134 nan 4.420 nan 0.000 0.271 99 P C 0.639 177.953 177.300 0.023 0.000 1.226 99 P CA 0.733 63.847 63.100 0.023 0.000 0.765 99 P CB 0.522 32.231 31.700 0.016 0.000 0.835 100 G N 2.294 111.104 108.800 0.017 0.000 2.213 100 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.226 100 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.226 100 G C 0.076 174.986 174.900 0.016 0.000 0.992 100 G CA -0.325 44.782 45.100 0.012 0.000 0.632 100 G HN 0.569 nan 8.290 nan 0.000 0.511 101 E N 0.588 120.808 120.200 0.033 0.000 2.392 101 E HA 0.535 4.884 4.350 -0.001 0.000 0.259 101 E C 0.472 177.087 176.600 0.024 0.000 1.108 101 E CA 0.215 56.642 56.400 0.044 0.000 0.916 101 E CB 1.058 30.816 29.700 0.096 0.000 0.989 101 E HN 0.672 nan 8.360 nan 0.000 0.432 102 A N 2.473 125.302 122.820 0.014 0.000 2.292 102 A HA 0.383 4.703 4.320 -0.001 0.000 0.319 102 A C -0.129 177.441 177.584 -0.023 0.000 1.206 102 A CA -0.611 51.411 52.037 -0.025 0.000 0.835 102 A CB 0.299 19.268 19.000 -0.052 0.000 1.164 102 A HN 0.560 nan 8.150 nan 0.000 0.505 103 I N 3.555 124.081 120.570 -0.073 0.000 2.278 103 I HA 0.006 4.176 4.170 -0.001 0.000 0.300 103 I C 1.186 177.188 176.117 -0.192 0.000 1.174 103 I CA -0.143 61.092 61.300 -0.109 0.000 1.347 103 I CB 0.130 38.014 38.000 -0.193 0.000 1.473 103 I HN 0.790 nan 8.210 nan 0.000 0.595 104 S N 4.309 119.945 115.700 -0.107 0.000 2.369 104 S HA -0.244 4.225 4.470 -0.001 0.000 0.225 104 S C 1.937 176.422 174.600 -0.192 0.000 1.043 104 S CA 1.490 59.597 58.200 -0.155 0.000 1.074 104 S CB -0.212 62.963 63.200 -0.041 0.000 0.962 104 S HN 0.695 nan 8.310 nan 0.000 0.433 105 I N 1.901 122.406 120.570 -0.109 0.000 2.423 105 I HA -0.136 4.033 4.170 -0.001 0.000 0.254 105 I C 2.297 178.195 176.117 -0.365 0.000 1.151 105 I CA 1.156 62.399 61.300 -0.095 0.000 1.421 105 I CB -0.335 37.696 38.000 0.050 0.000 1.079 105 I HN 0.163 nan 8.210 nan 0.000 0.431 106 R N 0.423 120.505 120.500 -0.696 0.000 2.062 106 R HA -0.096 4.243 4.340 -0.001 0.000 0.229 106 R C 2.277 178.266 176.300 -0.519 0.000 1.128 106 R CA 1.390 56.894 56.100 -0.993 0.000 0.960 106 R CB -0.449 29.103 30.300 -1.247 0.000 0.855 106 R HN 0.370 nan 8.270 nan 0.000 0.432 107 A N 1.302 123.888 122.820 -0.391 0.000 1.902 107 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 107 A C 2.207 179.611 177.584 -0.301 0.000 1.181 107 A CA 1.328 53.188 52.037 -0.294 0.000 0.623 107 A CB -0.538 18.309 19.000 -0.255 0.000 0.818 107 A HN 0.371 nan 8.150 nan 0.000 0.443 108 L N -1.020 120.013 121.223 -0.318 0.000 2.217 108 L HA -0.082 4.257 4.340 -0.001 0.000 0.211 108 L C 3.004 179.651 176.870 -0.372 0.000 1.107 108 L CA 0.698 55.307 54.840 -0.385 0.000 0.783 108 L CB -0.515 41.371 42.059 -0.289 0.000 0.919 108 L HN 0.424 nan 8.230 nan 0.000 0.442 109 A N 0.545 123.170 122.820 -0.325 0.000 1.933 109 A HA -0.218 4.102 4.320 -0.001 0.000 0.218 109 A C 2.329 179.724 177.584 -0.315 0.000 1.175 109 A CA 1.609 53.293 52.037 -0.588 0.000 0.628 109 A CB -0.304 17.942 19.000 -1.257 0.000 0.814 109 A HN 0.315 nan 8.150 nan 0.000 0.444 110 K N -0.462 119.778 120.400 -0.265 0.000 2.097 110 K HA -0.059 4.260 4.320 -0.001 0.000 0.206 110 K C 1.752 178.294 176.600 -0.097 0.000 1.049 110 K CA 1.531 57.730 56.287 -0.147 0.000 0.933 110 K CB -0.333 32.079 32.500 -0.146 0.000 0.717 110 K HN 0.564 nan 8.250 nan 0.000 0.442 111 I N -0.273 120.193 120.570 -0.174 0.000 2.233 111 I HA -0.248 3.922 4.170 -0.001 0.000 0.243 111 I C 1.893 177.980 176.117 -0.050 0.000 1.093 111 I CA 1.294 62.496 61.300 -0.163 0.000 1.380 111 I CB -0.359 37.466 38.000 -0.291 0.000 1.067 111 I HN 0.148 nan 8.210 nan 0.000 0.413 112 Y N 0.811 121.155 120.300 0.073 0.000 2.207 112 Y HA -0.247 4.303 4.550 -0.001 0.000 0.287 112 Y C 2.891 178.893 175.900 0.169 0.000 1.156 112 Y CA 1.059 59.256 58.100 0.162 0.000 1.182 112 Y CB -0.317 38.339 38.460 0.326 0.000 0.979 112 Y HN 0.108 nan 8.280 nan 0.000 0.521 113 S N -0.010 115.870 115.700 0.300 0.000 2.423 113 S HA -0.133 4.336 4.470 -0.001 0.000 0.231 113 S C 1.333 176.018 174.600 0.142 0.000 1.014 113 S CA 1.116 59.452 58.200 0.228 0.000 0.965 113 S CB -0.189 63.110 63.200 0.165 0.000 0.785 113 S HN 0.509 nan 8.310 nan 0.000 0.495 114 N N 1.202 119.962 118.700 0.100 0.000 2.280 114 N HA 0.205 4.945 4.740 -0.001 0.000 0.192 114 N C 1.259 176.812 175.510 0.071 0.000 1.109 114 N CA 0.343 53.433 53.050 0.067 0.000 0.855 114 N CB 0.215 38.721 38.487 0.031 0.000 0.974 114 N HN 0.623 nan 8.380 nan 0.000 0.482 115 I N -2.883 117.749 120.570 0.103 0.000 4.323 115 I HA 0.252 4.421 4.170 -0.001 0.000 0.328 115 I C 0.144 176.328 176.117 0.112 0.000 1.310 115 I CA -0.241 61.118 61.300 0.098 0.000 1.186 115 I CB 0.545 38.604 38.000 0.097 0.000 1.130 115 I HN -0.229 nan 8.210 nan 0.000 0.411 116 V N -1.768 118.232 119.914 0.143 0.000 2.962 116 V HA 0.552 4.672 4.120 -0.001 0.000 0.313 116 V C -0.311 175.849 176.094 0.110 0.000 1.099 116 V CA -0.543 61.828 62.300 0.118 0.000 0.971 116 V CB 2.020 33.919 31.823 0.125 0.000 1.028 116 V HN 0.042 nan 8.190 nan 0.000 0.430 117 D N 0.976 121.421 120.400 0.075 0.000 2.333 117 D HA 0.147 4.786 4.640 -0.001 0.000 0.208 117 D C 0.400 176.736 176.300 0.061 0.000 0.984 117 D CA 0.844 54.885 54.000 0.068 0.000 0.873 117 D CB 0.830 41.657 40.800 0.045 0.000 0.935 117 D HN 0.682 nan 8.370 nan 0.000 0.521 118 K N 0.471 120.896 120.400 0.042 0.000 2.557 118 K HA 0.343 4.663 4.320 -0.001 0.000 0.261 118 K C -2.204 174.371 176.600 -0.041 0.000 0.932 118 K CA -0.730 55.559 56.287 0.004 0.000 0.829 118 K CB 2.145 34.632 32.500 -0.021 0.000 1.358 118 K HN -0.121 nan 8.250 nan 0.000 0.430 119 L N 5.481 126.637 121.223 -0.111 0.000 2.381 119 L HA 0.587 4.926 4.340 -0.001 0.000 0.274 119 L C -1.601 175.047 176.870 -0.370 0.000 0.988 119 L CA -0.374 54.333 54.840 -0.223 0.000 0.824 119 L CB 1.428 43.335 42.059 -0.254 0.000 1.263 119 L HN 0.626 nan 8.230 nan 0.000 0.410 120 I N 4.224 124.610 120.570 -0.306 0.000 2.406 120 I HA 0.528 4.698 4.170 -0.001 0.000 0.290 120 I C -0.151 175.801 176.117 -0.276 0.000 0.999 120 I CA -0.333 60.777 61.300 -0.317 0.000 1.124 120 I CB 2.070 39.952 38.000 -0.197 0.000 1.289 120 I HN 0.632 nan 8.210 nan 0.000 0.441 121 T N 6.294 120.667 114.554 -0.301 0.000 2.883 121 T HA 0.618 4.968 4.350 -0.001 0.000 0.296 121 T C -1.104 173.571 174.700 -0.041 0.000 1.117 121 T CA -0.535 61.474 62.100 -0.152 0.000 1.006 121 T CB 1.461 70.238 68.868 -0.151 0.000 1.191 121 T HN 0.225 nan 8.240 nan 0.000 0.508 122 I N 3.591 124.200 120.570 0.066 0.000 2.354 122 I HA 0.360 4.529 4.170 -0.001 0.000 0.292 122 I C 0.170 176.421 176.117 0.223 0.000 0.989 122 I CA -0.607 60.763 61.300 0.118 0.000 1.188 122 I CB 0.347 38.411 38.000 0.108 0.000 1.342 122 I HN 0.893 nan 8.210 nan 0.000 0.457 123 N N 4.383 123.189 118.700 0.178 0.000 2.650 123 N HA -0.162 4.577 4.740 -0.001 0.000 0.272 123 N C -2.638 173.049 175.510 0.294 0.000 1.058 123 N CA 0.090 53.261 53.050 0.200 0.000 0.765 123 N CB -1.233 37.267 38.487 0.021 0.000 0.902 123 N HN 0.417 nan 8.380 nan 0.000 0.551 124 P HA -0.017 nan 4.420 nan 0.000 0.270 124 P C 0.795 178.213 177.300 0.197 0.000 1.223 124 P CA -0.159 63.044 63.100 0.172 0.000 0.785 124 P CB 0.576 32.382 31.700 0.178 0.000 0.923 125 H N 0.679 119.805 119.070 0.093 0.000 2.387 125 H HA -0.040 4.515 4.556 -0.001 0.000 0.299 125 H C 0.086 175.489 175.328 0.124 0.000 1.099 125 H CA 1.789 57.908 56.048 0.119 0.000 1.315 125 H CB 0.373 30.186 29.762 0.085 0.000 1.380 125 H HN 0.289 nan 8.280 nan 0.000 0.513 126 E N -1.119 119.104 120.200 0.038 0.000 2.304 126 E HA 0.104 4.453 4.350 -0.001 0.000 0.277 126 E C 0.235 176.801 176.600 -0.056 0.000 0.898 126 E CA 0.386 56.772 56.400 -0.023 0.000 0.764 126 E CB 1.920 31.676 29.700 0.093 0.000 1.216 126 E HN 0.422 nan 8.360 nan 0.000 0.419 127 T N -1.791 112.687 114.554 -0.126 0.000 3.067 127 T HA -0.114 4.235 4.350 -0.001 0.000 0.261 127 T C 1.520 176.096 174.700 -0.207 0.000 1.110 127 T CA 0.783 62.711 62.100 -0.286 0.000 1.113 127 T CB -0.272 68.273 68.868 -0.539 0.000 0.917 127 T HN 0.593 nan 8.240 nan 0.000 0.499 128 H N 2.627 121.598 119.070 -0.165 0.000 2.518 128 H HA -0.014 4.542 4.556 -0.001 0.000 0.289 128 H C 2.025 177.189 175.328 -0.273 0.000 1.051 128 H CA 1.269 57.206 56.048 -0.185 0.000 1.280 128 H CB -0.638 29.029 29.762 -0.157 0.000 1.380 128 H HN 0.642 nan 8.280 nan 0.000 0.566 129 I N 0.650 120.777 120.570 -0.738 0.000 2.953 129 I HA -0.206 3.963 4.170 -0.001 0.000 0.271 129 I C 2.090 177.965 176.117 -0.403 0.000 1.286 129 I CA 1.286 62.257 61.300 -0.548 0.000 1.449 129 I CB -0.375 37.540 38.000 -0.141 0.000 1.086 129 I HN 0.159 nan 8.210 nan 0.000 0.483 130 K N 0.727 120.815 120.400 -0.520 0.000 2.283 130 K HA -0.126 4.193 4.320 -0.001 0.000 0.202 130 K C 1.072 177.627 176.600 -0.076 0.000 1.048 130 K CA 1.305 57.351 56.287 -0.402 0.000 0.948 130 K CB -0.419 31.990 32.500 -0.150 0.000 0.742 130 K HN 0.295 nan 8.250 nan 0.000 0.458 131 D N 1.037 121.277 120.400 -0.267 0.000 2.221 131 D HA -0.140 4.500 4.640 -0.001 0.000 0.204 131 D C 1.367 177.538 176.300 -0.214 0.000 0.982 131 D CA 1.029 54.872 54.000 -0.261 0.000 0.857 131 D CB -0.185 40.382 40.800 -0.389 0.000 0.934 131 D HN 0.276 nan 8.370 nan 0.000 0.475 132 F N -0.266 119.638 119.950 -0.077 0.000 2.661 132 F HA 0.097 4.623 4.527 -0.001 0.000 0.298 132 F C 0.709 176.321 175.800 -0.313 0.000 1.137 132 F CA -0.021 57.843 58.000 -0.226 0.000 1.454 132 F CB -0.546 38.221 39.000 -0.389 0.000 1.103 132 F HN -0.222 nan 8.300 nan 0.000 0.577 133 F N -0.060 119.934 119.950 0.073 0.000 2.408 133 F HA 0.266 4.793 4.527 -0.001 0.000 0.344 133 F C 1.426 177.278 175.800 0.087 0.000 1.112 133 F CA -0.940 57.119 58.000 0.099 0.000 1.096 133 F CB 1.026 40.097 39.000 0.120 0.000 1.129 133 F HN -0.241 nan 8.300 nan 0.000 0.486 134 T N 1.754 116.451 114.554 0.238 0.000 3.235 134 T HA 0.385 4.735 4.350 -0.001 0.000 0.251 134 T C 0.094 174.902 174.700 0.180 0.000 1.060 134 T CA -0.018 62.180 62.100 0.163 0.000 0.949 134 T CB -1.320 67.611 68.868 0.105 0.000 1.020 134 T HN 0.467 nan 8.240 nan 0.000 0.564 135 I N -3.364 117.360 120.570 0.256 0.000 3.174 135 I HA 0.717 4.886 4.170 -0.001 0.000 0.313 135 I C -3.071 173.160 176.117 0.190 0.000 1.155 135 I CA -3.598 57.823 61.300 0.202 0.000 0.977 135 I CB 1.049 39.174 38.000 0.208 0.000 1.248 135 I HN -0.344 nan 8.210 nan 0.000 0.453 136 P HA 0.112 nan 4.420 nan 0.000 0.263 136 P C -1.284 176.055 177.300 0.065 0.000 1.195 136 P CA 0.529 63.677 63.100 0.081 0.000 0.762 136 P CB -0.047 31.669 31.700 0.026 0.000 0.799 137 F N 5.712 125.607 119.950 -0.092 0.000 2.366 137 F HA 0.378 4.905 4.527 -0.001 0.000 0.366 137 F C -0.826 174.939 175.800 -0.058 0.000 1.096 137 F CA -0.981 56.896 58.000 -0.205 0.000 1.060 137 F CB 0.409 39.216 39.000 -0.322 0.000 1.282 137 F HN 0.076 nan 8.300 nan 0.000 0.450 138 I N 6.805 127.077 120.570 -0.497 0.000 2.437 138 I HA 0.268 4.437 4.170 -0.001 0.000 0.298 138 I C -0.795 175.033 176.117 -0.481 0.000 0.984 138 I CA -1.049 59.999 61.300 -0.420 0.000 1.214 138 I CB 0.849 38.666 38.000 -0.306 0.000 1.365 138 I HN 0.542 nan 8.210 nan 0.000 0.469 139 Y N 2.242 122.349 120.300 -0.322 0.000 2.331 139 Y HA 0.809 5.358 4.550 -0.001 0.000 0.326 139 Y C 0.141 175.978 175.900 -0.105 0.000 1.020 139 Y CA -1.090 56.870 58.100 -0.234 0.000 1.136 139 Y CB 0.732 39.115 38.460 -0.127 0.000 1.157 139 Y HN 0.641 nan 8.280 nan 0.000 0.444 140 G N 1.118 109.896 108.800 -0.038 0.000 2.557 140 G HA2 0.416 4.375 3.960 -0.001 0.000 0.292 140 G HA3 0.416 4.375 3.960 -0.001 0.000 0.292 140 G C -1.603 173.323 174.900 0.043 0.000 1.237 140 G CA -0.517 44.560 45.100 -0.038 0.000 0.978 140 G HN 0.683 nan 8.290 nan 0.000 0.498 141 D N -1.688 118.725 120.400 0.021 0.000 2.696 141 D HA 0.535 5.174 4.640 -0.001 0.000 0.251 141 D C 0.580 176.874 176.300 -0.011 0.000 1.188 141 D CA -0.185 53.832 54.000 0.029 0.000 0.876 141 D CB 1.741 42.583 40.800 0.070 0.000 1.334 141 D HN 0.356 nan 8.370 nan 0.000 0.540 142 A N 2.883 125.672 122.820 -0.053 0.000 2.238 142 A HA 0.138 4.458 4.320 -0.001 0.000 0.210 142 A C 1.943 179.494 177.584 -0.055 0.000 1.179 142 A CA 0.239 52.238 52.037 -0.063 0.000 0.827 142 A CB -0.127 18.813 19.000 -0.099 0.000 0.856 142 A HN 0.480 nan 8.150 nan 0.000 0.488 143 V N 1.018 120.893 119.914 -0.066 0.000 2.317 143 V HA -0.232 3.887 4.120 -0.001 0.000 0.251 143 V C -0.112 176.012 176.094 0.050 0.000 1.065 143 V CA 2.819 65.107 62.300 -0.019 0.000 1.049 143 V CB -1.482 30.352 31.823 0.019 0.000 0.651 143 V HN 0.375 nan 8.190 nan 0.000 0.450 144 P HA -0.137 nan 4.420 nan 0.000 0.215 144 P C 1.566 178.888 177.300 0.037 0.000 1.153 144 P CA 1.297 64.421 63.100 0.040 0.000 0.853 144 P CB -0.049 31.665 31.700 0.023 0.000 0.788 145 K N -0.936 119.479 120.400 0.026 0.000 2.211 145 K HA -0.021 4.299 4.320 -0.001 0.000 0.203 145 K C 1.933 178.573 176.600 0.067 0.000 1.050 145 K CA 0.986 57.293 56.287 0.033 0.000 0.945 145 K CB -0.985 31.522 32.500 0.012 0.000 0.732 145 K HN 0.132 nan 8.250 nan 0.000 0.451 146 L N -0.418 120.850 121.223 0.075 0.000 2.044 146 L HA -0.102 4.238 4.340 -0.001 0.000 0.205 146 L C 2.325 179.294 176.870 0.165 0.000 1.075 146 L CA 1.179 56.106 54.840 0.145 0.000 0.747 146 L CB -0.569 41.590 42.059 0.168 0.000 0.903 146 L HN 0.160 nan 8.230 nan 0.000 0.435 147 A N -0.003 122.891 122.820 0.123 0.000 1.883 147 A HA -0.276 4.043 4.320 -0.001 0.000 0.217 147 A C 2.153 179.673 177.584 -0.106 0.000 1.186 147 A CA 2.020 54.036 52.037 -0.035 0.000 0.624 147 A CB -0.556 18.474 19.000 0.051 0.000 0.822 147 A HN 0.424 nan 8.150 nan 0.000 0.444 148 E N -1.852 118.339 120.200 -0.016 0.000 2.110 148 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 148 E C 1.808 178.395 176.600 -0.021 0.000 0.988 148 E CA 1.422 57.809 56.400 -0.022 0.000 0.804 148 E CB -0.308 29.397 29.700 0.008 0.000 0.745 148 E HN 0.772 nan 8.360 nan 0.000 0.458 149 Y N 0.577 120.830 120.300 -0.078 0.000 2.128 149 Y HA -0.244 4.306 4.550 -0.001 0.000 0.284 149 Y C 2.062 177.902 175.900 -0.101 0.000 1.154 149 Y CA 1.740 59.802 58.100 -0.064 0.000 1.149 149 Y CB -0.147 38.298 38.460 -0.025 0.000 0.976 149 Y HN 0.025 nan 8.280 nan 0.000 0.505 150 V N -0.461 119.363 119.914 -0.151 0.000 3.235 150 V HA -0.052 4.068 4.120 -0.001 0.000 0.259 150 V C 2.076 177.988 176.094 -0.303 0.000 1.133 150 V CA 1.281 63.408 62.300 -0.288 0.000 1.128 150 V CB -0.748 30.830 31.823 -0.410 0.000 0.757 150 V HN 0.460 nan 8.190 nan 0.000 0.469 151 K N 1.784 122.023 120.400 -0.269 0.000 2.160 151 K HA -0.303 4.016 4.320 -0.001 0.000 0.206 151 K C 1.716 178.223 176.600 -0.154 0.000 1.047 151 K CA 2.492 58.663 56.287 -0.194 0.000 0.930 151 K CB -0.656 31.762 32.500 -0.137 0.000 0.720 151 K HN 0.543 nan 8.250 nan 0.000 0.450 152 D N 1.434 121.726 120.400 -0.179 0.000 2.149 152 D HA -0.134 4.505 4.640 -0.001 0.000 0.201 152 D C 0.976 177.189 176.300 -0.145 0.000 0.972 152 D CA 1.071 54.977 54.000 -0.158 0.000 0.835 152 D CB 0.143 40.826 40.800 -0.195 0.000 0.966 152 D HN 0.382 nan 8.370 nan 0.000 0.476 153 K N 0.289 120.587 120.400 -0.169 0.000 2.699 153 K HA 0.218 4.537 4.320 -0.001 0.000 0.210 153 K C -0.528 176.028 176.600 -0.073 0.000 1.076 153 K CA -0.291 55.925 56.287 -0.117 0.000 1.109 153 K CB 0.327 32.749 32.500 -0.129 0.000 0.862 153 K HN 0.197 nan 8.250 nan 0.000 0.470 154 L N 1.797 122.976 121.223 -0.073 0.000 2.491 154 L HA 0.249 4.588 4.340 -0.001 0.000 0.267 154 L C -0.901 175.953 176.870 -0.026 0.000 0.971 154 L CA -0.902 53.917 54.840 -0.036 0.000 0.857 154 L CB 1.968 44.006 42.059 -0.035 0.000 1.226 154 L HN 0.079 nan 8.230 nan 0.000 0.408 155 N N 2.935 121.629 118.700 -0.009 0.000 2.416 155 N HA -0.030 4.710 4.740 -0.001 0.000 0.271 155 N C -0.057 175.457 175.510 0.006 0.000 1.245 155 N CA 0.294 53.341 53.050 -0.005 0.000 0.940 155 N CB 0.231 38.718 38.487 -0.001 0.000 1.175 155 N HN 0.494 nan 8.380 nan 0.000 0.483 156 D N 2.615 123.017 120.400 0.003 0.000 3.163 156 D HA -0.151 4.488 4.640 -0.001 0.000 0.207 156 D C -2.404 173.913 176.300 0.029 0.000 1.209 156 D CA 0.182 54.191 54.000 0.014 0.000 0.905 156 D CB 0.126 40.934 40.800 0.013 0.000 0.832 156 D HN 0.464 nan 8.370 nan 0.000 0.387 157 P HA 0.528 nan 4.420 nan 0.000 0.314 157 P C -0.108 177.248 177.300 0.093 0.000 1.306 157 P CA -0.843 62.300 63.100 0.072 0.000 0.782 157 P CB 0.850 32.605 31.700 0.092 0.000 1.337 158 I N -2.502 118.140 120.570 0.120 0.000 2.545 158 I HA 0.515 4.685 4.170 -0.001 0.000 0.292 158 I C -0.570 175.660 176.117 0.189 0.000 1.040 158 I CA -1.429 59.951 61.300 0.133 0.000 1.068 158 I CB 2.060 40.115 38.000 0.092 0.000 1.251 158 I HN -0.119 nan 8.210 nan 0.000 0.424 159 V N 6.545 126.598 119.914 0.230 0.000 2.546 159 V HA 0.423 4.542 4.120 -0.001 0.000 0.284 159 V C 0.200 176.407 176.094 0.189 0.000 1.050 159 V CA -0.291 62.164 62.300 0.258 0.000 0.981 159 V CB 1.320 33.325 31.823 0.303 0.000 0.990 159 V HN 0.548 nan 8.190 nan 0.000 0.474 160 L N 3.751 125.038 121.223 0.106 0.000 2.386 160 L HA 0.751 5.090 4.340 -0.001 0.000 0.271 160 L C -0.031 176.882 176.870 0.072 0.000 0.993 160 L CA -0.693 54.206 54.840 0.099 0.000 0.819 160 L CB 2.089 44.187 42.059 0.064 0.000 1.294 160 L HN 0.718 nan 8.230 nan 0.000 0.414 161 A N 4.182 127.083 122.820 0.135 0.000 2.260 161 A HA 0.585 4.905 4.320 -0.001 0.000 0.314 161 A C -1.999 175.660 177.584 0.125 0.000 1.257 161 A CA -1.489 50.620 52.037 0.121 0.000 0.871 161 A CB 0.850 19.927 19.000 0.129 0.000 1.166 161 A HN 0.546 nan 8.150 nan 0.000 0.522 162 P HA -0.179 nan 4.420 nan 0.000 0.217 162 P C -0.075 177.287 177.300 0.103 0.000 1.158 162 P CA 2.131 65.274 63.100 0.071 0.000 0.887 162 P CB 0.007 31.737 31.700 0.050 0.000 0.792 163 D N -3.759 116.707 120.400 0.110 0.000 2.490 163 D HA 0.205 4.845 4.640 -0.001 0.000 0.232 163 D C 0.674 177.033 176.300 0.098 0.000 1.053 163 D CA -1.082 52.991 54.000 0.121 0.000 0.914 163 D CB 0.870 41.717 40.800 0.077 0.000 1.431 163 D HN -0.222 nan 8.370 nan 0.000 0.483 164 K N 0.446 120.894 120.400 0.080 0.000 2.218 164 K HA -0.144 4.176 4.320 -0.001 0.000 0.205 164 K C 1.714 178.152 176.600 -0.270 0.000 1.046 164 K CA 1.657 57.772 56.287 -0.287 0.000 0.933 164 K CB -0.610 31.700 32.500 -0.317 0.000 0.728 164 K HN 0.617 nan 8.250 nan 0.000 0.454 165 G N -0.389 108.327 108.800 -0.140 0.000 2.534 165 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.217 165 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.217 165 G C 1.191 175.948 174.900 -0.238 0.000 1.128 165 G CA 0.531 45.533 45.100 -0.163 0.000 0.784 165 G HN 0.377 nan 8.290 nan 0.000 0.542 166 A N 0.036 122.756 122.820 -0.168 0.000 2.345 166 A HA 0.437 4.757 4.320 -0.001 0.000 0.225 166 A C 1.927 179.365 177.584 -0.244 0.000 1.243 166 A CA 0.034 51.950 52.037 -0.201 0.000 0.875 166 A CB -0.057 19.007 19.000 0.106 0.000 0.929 166 A HN 0.285 nan 8.150 nan 0.000 0.502 167 L N 1.505 122.592 121.223 -0.228 0.000 2.013 167 L HA -0.252 4.088 4.340 -0.001 0.000 0.212 167 L C 2.363 179.109 176.870 -0.207 0.000 1.073 167 L CA 2.892 57.645 54.840 -0.144 0.000 0.753 167 L CB -0.859 41.082 42.059 -0.197 0.000 0.890 167 L HN 0.687 nan 8.230 nan 0.000 0.432 168 E N -1.376 118.610 120.200 -0.357 0.000 2.097 168 E HA -0.308 4.041 4.350 -0.001 0.000 0.196 168 E C 2.174 178.654 176.600 -0.201 0.000 1.000 168 E CA 2.056 58.257 56.400 -0.333 0.000 0.804 168 E CB -1.020 28.434 29.700 -0.410 0.000 0.740 168 E HN 0.600 nan 8.360 nan 0.000 0.454 169 F N 1.540 121.448 119.950 -0.070 0.000 2.146 169 F HA -0.079 4.447 4.527 -0.001 0.000 0.298 169 F C 2.819 178.577 175.800 -0.070 0.000 1.096 169 F CA 0.283 58.250 58.000 -0.056 0.000 1.275 169 F CB -0.288 38.686 39.000 -0.043 0.000 1.008 169 F HN 0.122 nan 8.300 nan 0.000 0.480 170 A N 0.624 123.496 122.820 0.086 0.000 1.865 170 A HA -0.272 4.048 4.320 -0.001 0.000 0.217 170 A C 2.184 179.681 177.584 -0.146 0.000 1.191 170 A CA 2.109 54.170 52.037 0.041 0.000 0.623 170 A CB -0.856 18.210 19.000 0.111 0.000 0.826 170 A HN 0.351 nan 8.150 nan 0.000 0.444 171 K N -1.055 119.032 120.400 -0.521 0.000 2.009 171 K HA -0.171 4.149 4.320 -0.001 0.000 0.210 171 K C 2.100 178.476 176.600 -0.374 0.000 1.049 171 K CA 2.046 57.707 56.287 -1.043 0.000 0.929 171 K CB -0.530 31.332 32.500 -1.063 0.000 0.714 171 K HN 0.440 nan 8.250 nan 0.000 0.440 172 T N 0.864 115.318 114.554 -0.165 0.000 2.624 172 T HA -0.224 4.125 4.350 -0.001 0.000 0.268 172 T C 1.891 176.604 174.700 0.023 0.000 1.041 172 T CA 1.799 63.881 62.100 -0.029 0.000 1.159 172 T CB -0.477 68.425 68.868 0.057 0.000 0.863 172 T HN 0.488 nan 8.240 nan 0.000 0.434 173 A N 0.780 123.650 122.820 0.084 0.000 1.933 173 A HA -0.092 4.228 4.320 -0.001 0.000 0.218 173 A C 2.563 180.223 177.584 0.128 0.000 1.175 173 A CA 2.140 54.276 52.037 0.165 0.000 0.628 173 A CB -1.094 18.130 19.000 0.373 0.000 0.814 173 A HN 0.459 nan 8.150 nan 0.000 0.444 174 S N -0.529 115.230 115.700 0.099 0.000 2.365 174 S HA -0.260 4.210 4.470 -0.001 0.000 0.225 174 S C 2.097 176.756 174.600 0.099 0.000 1.039 174 S CA 2.165 60.444 58.200 0.132 0.000 1.033 174 S CB -0.315 62.985 63.200 0.167 0.000 0.887 174 S HN 0.603 nan 8.310 nan 0.000 0.447 175 K N 0.316 120.746 120.400 0.050 0.000 2.032 175 K HA 0.009 4.328 4.320 -0.001 0.000 0.209 175 K C 1.903 178.526 176.600 0.039 0.000 1.048 175 K CA 1.876 58.191 56.287 0.046 0.000 0.927 175 K CB -0.291 32.222 32.500 0.021 0.000 0.712 175 K HN 0.467 nan 8.250 nan 0.000 0.441 176 I N 0.702 121.291 120.570 0.032 0.000 2.756 176 I HA -0.201 3.968 4.170 -0.001 0.000 0.262 176 I C 1.302 177.423 176.117 0.005 0.000 1.225 176 I CA 0.840 62.151 61.300 0.017 0.000 1.472 176 I CB 0.051 38.059 38.000 0.015 0.000 1.094 176 I HN 0.151 nan 8.210 nan 0.000 0.454 177 L N -0.241 120.993 121.223 0.018 0.000 2.664 177 L HA 0.221 4.560 4.340 -0.001 0.000 0.233 177 L C 0.610 177.495 176.870 0.025 0.000 1.113 177 L CA 0.048 54.890 54.840 0.003 0.000 0.896 177 L CB -0.034 42.023 42.059 -0.004 0.000 1.163 177 L HN 0.177 nan 8.230 nan 0.000 0.497 178 N N -0.478 118.248 118.700 0.044 0.000 2.778 178 N HA -0.185 4.554 4.740 -0.001 0.000 0.249 178 N C 0.392 175.941 175.510 0.065 0.000 1.069 178 N CA 1.000 54.080 53.050 0.050 0.000 0.831 178 N CB -0.899 37.606 38.487 0.030 0.000 1.142 178 N HN 0.443 nan 8.380 nan 0.000 0.573 179 A N 0.576 123.447 122.820 0.085 0.000 2.240 179 A HA 0.517 4.836 4.320 -0.001 0.000 0.292 179 A C 0.415 178.083 177.584 0.140 0.000 1.121 179 A CA -0.303 51.793 52.037 0.098 0.000 0.851 179 A CB 0.680 19.744 19.000 0.106 0.000 1.167 179 A HN 0.237 nan 8.150 nan 0.000 0.503 180 E N -0.838 119.437 120.200 0.125 0.000 2.248 180 E HA 0.506 4.856 4.350 -0.001 0.000 0.272 180 E C -1.202 175.514 176.600 0.194 0.000 1.008 180 E CA -0.328 56.141 56.400 0.115 0.000 0.856 180 E CB 1.144 30.861 29.700 0.027 0.000 1.120 180 E HN 0.630 nan 8.360 nan 0.000 0.397 181 Y N -0.587 119.757 120.300 0.073 0.000 2.730 181 Y HA 0.832 5.382 4.550 -0.001 0.000 0.325 181 Y C -0.383 175.570 175.900 0.089 0.000 1.132 181 Y CA -0.964 57.188 58.100 0.088 0.000 1.206 181 Y CB 1.612 40.129 38.460 0.095 0.000 1.390 181 Y HN 0.524 nan 8.280 nan 0.000 0.555 182 D N -1.725 118.850 120.400 0.292 0.000 2.940 182 D HA 0.211 4.850 4.640 -0.001 0.000 0.304 182 D C -2.119 174.369 176.300 0.314 0.000 1.255 182 D CA -0.612 53.507 54.000 0.199 0.000 0.734 182 D CB 0.744 41.557 40.800 0.021 0.000 1.261 182 D HN 0.716 nan 8.370 nan 0.000 0.436 183 Y N -0.714 119.622 120.300 0.061 0.000 2.588 183 Y HA 0.715 5.264 4.550 -0.001 0.000 0.343 183 Y C -1.223 174.693 175.900 0.027 0.000 1.065 183 Y CA -1.288 56.842 58.100 0.049 0.000 1.038 183 Y CB 0.713 39.200 38.460 0.046 0.000 1.297 183 Y HN 0.339 nan 8.280 nan 0.000 0.467 184 L N 2.431 123.676 121.223 0.036 0.000 2.371 184 L HA 0.519 4.859 4.340 -0.001 0.000 0.272 184 L C 0.067 176.919 176.870 -0.029 0.000 1.124 184 L CA -0.298 54.509 54.840 -0.056 0.000 0.816 184 L CB 1.466 43.533 42.059 0.013 0.000 1.129 184 L HN 0.862 nan 8.230 nan 0.000 0.448 197 A N 6.297 129.091 122.820 -0.043 0.000 2.567 197 A HA 0.823 5.143 4.320 -0.001 0.000 0.291 197 A C -3.137 174.388 177.584 -0.099 0.000 1.048 197 A CA -1.040 50.965 52.037 -0.054 0.000 0.661 197 A CB 1.617 20.589 19.000 -0.047 0.000 1.288 197 A HN 0.299 nan 8.150 nan 0.000 0.424 198 P HA 0.065 nan 4.420 nan 0.000 0.267 198 P C 0.386 177.559 177.300 -0.211 0.000 1.209 198 P CA 0.069 63.077 63.100 -0.153 0.000 0.763 198 P CB 0.914 32.562 31.700 -0.087 0.000 0.816 199 K N 2.225 122.390 120.400 -0.392 0.000 2.228 199 K HA -0.136 4.184 4.320 -0.001 0.000 0.205 199 K C 0.727 177.204 176.600 -0.205 0.000 1.045 199 K CA 1.844 57.895 56.287 -0.392 0.000 0.931 199 K CB 0.025 32.056 32.500 -0.780 0.000 0.727 199 K HN 0.500 nan 8.250 nan 0.000 0.458 200 T N -0.611 113.844 114.554 -0.164 0.000 3.384 200 T HA 0.217 4.567 4.350 -0.001 0.000 0.151 200 T C 0.386 175.041 174.700 -0.074 0.000 0.896 200 T CA -0.487 61.554 62.100 -0.099 0.000 0.896 200 T CB -0.229 68.587 68.868 -0.088 0.000 1.319 200 T HN -0.026 nan 8.240 nan 0.000 0.293 201 L N 2.214 123.398 121.223 -0.065 0.000 2.484 201 L HA 0.250 4.589 4.340 -0.001 0.000 0.297 201 L C -0.026 176.824 176.870 -0.033 0.000 1.292 201 L CA 0.244 55.060 54.840 -0.040 0.000 0.827 201 L CB -0.154 41.890 42.059 -0.025 0.000 1.077 201 L HN 0.440 nan 8.230 nan 0.000 0.560 202 D N -1.000 119.389 120.400 -0.018 0.000 2.649 202 D HA 0.467 5.106 4.640 -0.001 0.000 0.249 202 D C 0.267 176.567 176.300 -0.000 0.000 1.112 202 D CA -0.217 53.776 54.000 -0.013 0.000 0.850 202 D CB 2.080 42.873 40.800 -0.012 0.000 1.399 202 D HN 0.517 nan 8.370 nan 0.000 0.503 203 A N 3.466 126.287 122.820 0.003 0.000 2.119 203 A HA -0.007 4.312 4.320 -0.001 0.000 0.217 203 A C 1.133 178.726 177.584 0.014 0.000 1.153 203 A CA 0.478 52.523 52.037 0.014 0.000 0.692 203 A CB -0.348 18.661 19.000 0.016 0.000 0.799 203 A HN 0.413 nan 8.150 nan 0.000 0.458 204 K N 1.494 121.899 120.400 0.008 0.000 2.476 204 K HA -0.090 4.230 4.320 -0.001 0.000 0.273 204 K C -0.384 176.222 176.600 0.011 0.000 1.056 204 K CA 1.169 57.461 56.287 0.008 0.000 1.150 204 K CB -1.017 31.485 32.500 0.004 0.000 0.838 204 K HN 0.467 nan 8.250 nan 0.000 0.486 205 D N 1.627 122.035 120.400 0.013 0.000 2.882 205 D HA -0.260 4.379 4.640 -0.001 0.000 0.229 205 D C -0.570 175.741 176.300 0.018 0.000 1.167 205 D CA 1.217 55.226 54.000 0.014 0.000 0.759 205 D CB -0.372 40.435 40.800 0.011 0.000 1.088 205 D HN 0.583 nan 8.370 nan 0.000 0.425 206 R N 0.171 120.686 120.500 0.024 0.000 2.803 206 R HA 0.460 4.800 4.340 -0.001 0.000 0.276 206 R C -0.598 175.726 176.300 0.040 0.000 0.978 206 R CA -0.999 55.119 56.100 0.030 0.000 0.939 206 R CB 1.219 31.538 30.300 0.032 0.000 1.179 206 R HN -0.071 nan 8.270 nan 0.000 0.472 207 D N 1.061 121.488 120.400 0.046 0.000 2.345 207 D HA 0.254 4.893 4.640 -0.001 0.000 0.247 207 D C -0.596 175.755 176.300 0.086 0.000 1.108 207 D CA 0.043 54.079 54.000 0.060 0.000 0.894 207 D CB 1.551 42.382 40.800 0.052 0.000 1.203 207 D HN 0.026 nan 8.370 nan 0.000 0.430 208 V N 2.716 122.695 119.914 0.108 0.000 2.656 208 V HA 0.363 4.482 4.120 -0.001 0.000 0.307 208 V C -0.774 175.453 176.094 0.221 0.000 1.051 208 V CA -0.980 61.403 62.300 0.139 0.000 0.893 208 V CB 1.883 33.762 31.823 0.094 0.000 0.999 208 V HN 0.344 nan 8.190 nan 0.000 0.426 209 F N 6.106 126.092 119.950 0.061 0.000 2.382 209 F HA 0.679 5.205 4.527 -0.001 0.000 0.361 209 F C -0.370 175.474 175.800 0.073 0.000 1.109 209 F CA -1.211 56.829 58.000 0.066 0.000 1.031 209 F CB 0.825 39.866 39.000 0.068 0.000 1.234 209 F HN 0.371 nan 8.300 nan 0.000 0.445 210 I N 7.215 127.596 120.570 -0.315 0.000 2.315 210 I HA 0.463 4.632 4.170 -0.001 0.000 0.291 210 I C -0.638 175.156 176.117 -0.538 0.000 1.006 210 I CA -1.029 60.088 61.300 -0.304 0.000 1.265 210 I CB 1.353 39.280 38.000 -0.122 0.000 1.387 210 I HN 0.352 nan 8.210 nan 0.000 0.475 211 V N 5.777 125.421 119.914 -0.451 0.000 2.680 211 V HA 0.626 4.746 4.120 -0.001 0.000 0.309 211 V C -1.321 174.724 176.094 -0.082 0.000 1.052 211 V CA -0.018 62.062 62.300 -0.367 0.000 0.908 211 V CB 2.216 33.806 31.823 -0.389 0.000 1.001 211 V HN 0.830 nan 8.190 nan 0.000 0.431 212 D N 2.267 122.621 120.400 -0.076 0.000 2.596 212 D HA 0.317 4.956 4.640 -0.001 0.000 0.262 212 D C 0.138 176.348 176.300 -0.151 0.000 1.210 212 D CA 0.088 54.124 54.000 0.059 0.000 0.873 212 D CB 2.394 43.223 40.800 0.049 0.000 1.408 212 D HN 0.645 nan 8.370 nan 0.000 0.441 213 D N 0.299 120.631 120.400 -0.114 0.000 2.162 213 D HA 0.012 4.651 4.640 -0.001 0.000 0.203 213 D C 0.740 177.007 176.300 -0.055 0.000 0.967 213 D CA 0.958 54.792 54.000 -0.275 0.000 0.840 213 D CB 0.671 41.412 40.800 -0.099 0.000 0.972 213 D HN 0.393 nan 8.370 nan 0.000 0.482 214 I N -0.014 120.584 120.570 0.045 0.000 2.769 214 I HA 0.371 4.540 4.170 -0.001 0.000 0.298 214 I C -0.740 175.368 176.117 -0.015 0.000 1.128 214 I CA -1.012 60.312 61.300 0.041 0.000 1.031 214 I CB 2.981 41.040 38.000 0.099 0.000 1.235 214 I HN -0.227 nan 8.210 nan 0.000 0.423 215 I N 3.683 124.212 120.570 -0.069 0.000 2.466 215 I HA 0.202 4.372 4.170 -0.001 0.000 0.279 215 I C 0.554 176.601 176.117 -0.117 0.000 1.033 215 I CA 0.142 61.392 61.300 -0.082 0.000 1.123 215 I CB 1.872 39.814 38.000 -0.097 0.000 1.237 215 I HN 0.641 nan 8.210 nan 0.000 0.460 216 S N 3.115 118.757 115.700 -0.097 0.000 2.339 216 S HA -0.062 4.407 4.470 -0.001 0.000 0.189 216 S C 1.965 176.509 174.600 -0.092 0.000 0.966 216 S CA 1.537 59.669 58.200 -0.114 0.000 0.925 216 S CB 0.038 63.184 63.200 -0.091 0.000 0.890 216 S HN 0.739 nan 8.310 nan 0.000 0.539 217 T N -2.141 112.372 114.554 -0.068 0.000 3.043 217 T HA 0.328 4.677 4.350 -0.001 0.000 0.263 217 T C 1.518 176.183 174.700 -0.059 0.000 1.094 217 T CA 1.347 63.413 62.100 -0.056 0.000 1.127 217 T CB -0.195 68.648 68.868 -0.043 0.000 0.905 217 T HN 1.230 nan 8.240 nan 0.000 0.490 218 G N 0.095 108.859 108.800 -0.061 0.000 2.175 218 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.244 218 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.244 218 G C 1.093 175.966 174.900 -0.045 0.000 0.982 218 G CA 0.076 45.138 45.100 -0.064 0.000 0.641 218 G HN 0.910 nan 8.290 nan 0.000 0.527 219 G N -0.091 108.689 108.800 -0.033 0.000 2.422 219 G HA2 0.028 3.988 3.960 -0.001 0.000 0.218 219 G HA3 0.028 3.988 3.960 -0.001 0.000 0.218 219 G C 1.643 176.536 174.900 -0.013 0.000 1.146 219 G CA 2.400 47.488 45.100 -0.021 0.000 0.769 219 G HN 0.618 nan 8.290 nan 0.000 0.547 220 T N 1.415 115.963 114.554 -0.010 0.000 2.674 220 T HA -0.093 4.256 4.350 -0.001 0.000 0.265 220 T C 2.532 177.231 174.700 -0.003 0.000 1.039 220 T CA 1.256 63.357 62.100 0.002 0.000 1.150 220 T CB -0.176 68.699 68.868 0.012 0.000 0.864 220 T HN 0.028 nan 8.240 nan 0.000 0.427 221 M N 1.074 120.665 119.600 -0.016 0.000 2.099 221 M HA 0.054 4.534 4.480 -0.001 0.000 0.262 221 M C 2.929 179.219 176.300 -0.018 0.000 1.067 221 M CA 1.428 56.716 55.300 -0.021 0.000 1.124 221 M CB -1.489 31.086 32.600 -0.041 0.000 1.353 221 M HN 0.323 nan 8.290 nan 0.000 0.410 222 A N 0.088 122.893 122.820 -0.025 0.000 1.927 222 A HA -0.216 4.103 4.320 -0.001 0.000 0.220 222 A C 2.324 179.904 177.584 -0.005 0.000 1.185 222 A CA 2.616 54.642 52.037 -0.018 0.000 0.639 222 A CB -1.269 17.718 19.000 -0.023 0.000 0.820 222 A HN 0.515 nan 8.150 nan 0.000 0.451 223 T N -0.072 114.480 114.554 -0.003 0.000 2.643 223 T HA 0.019 4.369 4.350 -0.001 0.000 0.264 223 T C 2.301 177.004 174.700 0.005 0.000 1.045 223 T CA 1.807 63.909 62.100 0.003 0.000 1.155 223 T CB -0.592 68.279 68.868 0.005 0.000 0.863 223 T HN 0.659 nan 8.240 nan 0.000 0.420 224 A N 1.079 123.903 122.820 0.006 0.000 1.873 224 A HA -0.114 4.205 4.320 -0.001 0.000 0.218 224 A C 2.599 180.189 177.584 0.010 0.000 1.193 224 A CA 1.839 53.881 52.037 0.009 0.000 0.629 224 A CB -1.250 17.755 19.000 0.009 0.000 0.826 224 A HN 0.336 nan 8.150 nan 0.000 0.447 225 V N 0.107 120.026 119.914 0.009 0.000 2.255 225 V HA -0.336 3.784 4.120 -0.001 0.000 0.247 225 V C 2.512 178.617 176.094 0.019 0.000 1.051 225 V CA 2.543 64.853 62.300 0.017 0.000 1.018 225 V CB -0.779 31.055 31.823 0.018 0.000 0.641 225 V HN 0.567 nan 8.190 nan 0.000 0.445 226 K N -0.434 119.975 120.400 0.015 0.000 2.020 226 K HA -0.233 4.086 4.320 -0.001 0.000 0.212 226 K C 2.181 178.789 176.600 0.013 0.000 1.050 226 K CA 2.061 58.357 56.287 0.015 0.000 0.929 226 K CB -0.479 32.028 32.500 0.011 0.000 0.714 226 K HN 0.431 nan 8.250 nan 0.000 0.443 227 L N 1.294 122.523 121.223 0.010 0.000 1.955 227 L HA -0.243 4.097 4.340 -0.001 0.000 0.213 227 L C 2.181 179.057 176.870 0.009 0.000 1.072 227 L CA 1.466 56.310 54.840 0.007 0.000 0.755 227 L CB -0.374 41.688 42.059 0.004 0.000 0.888 227 L HN 0.174 nan 8.230 nan 0.000 0.432 228 L N 0.044 121.274 121.223 0.011 0.000 2.089 228 L HA -0.288 4.051 4.340 -0.001 0.000 0.213 228 L C 2.830 179.711 176.870 0.018 0.000 1.079 228 L CA 1.308 56.157 54.840 0.015 0.000 0.758 228 L CB -0.749 41.322 42.059 0.021 0.000 0.891 228 L HN 0.303 nan 8.230 nan 0.000 0.433 229 K N -0.015 120.397 120.400 0.020 0.000 2.025 229 K HA -0.199 4.120 4.320 -0.001 0.000 0.207 229 K C 1.960 178.570 176.600 0.016 0.000 1.049 229 K CA 1.261 57.561 56.287 0.021 0.000 0.933 229 K CB -0.286 32.228 32.500 0.024 0.000 0.714 229 K HN 0.379 nan 8.250 nan 0.000 0.438 230 E N 0.922 121.130 120.200 0.013 0.000 2.265 230 E HA -0.173 4.176 4.350 -0.001 0.000 0.196 230 E C 1.163 177.767 176.600 0.007 0.000 0.996 230 E CA 0.786 57.191 56.400 0.009 0.000 0.832 230 E CB 0.196 29.900 29.700 0.008 0.000 0.756 230 E HN 0.322 nan 8.360 nan 0.000 0.491 231 Q N -1.091 118.713 119.800 0.007 0.000 2.320 231 Q HA 0.100 4.439 4.340 -0.001 0.000 0.201 231 Q C 0.625 176.629 176.000 0.008 0.000 0.910 231 Q CA 0.362 56.168 55.803 0.005 0.000 0.946 231 Q CB 0.900 29.640 28.738 0.002 0.000 1.062 231 Q HN 0.400 nan 8.270 nan 0.000 0.503 232 G N 0.781 109.587 108.800 0.011 0.000 2.149 232 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.235 232 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.235 232 G C 0.193 175.103 174.900 0.016 0.000 1.018 232 G CA 0.047 45.154 45.100 0.012 0.000 0.728 232 G HN 0.501 nan 8.290 nan 0.000 0.508 233 A N -0.716 122.117 122.820 0.020 0.000 2.366 233 A HA 0.724 5.044 4.320 -0.001 0.000 0.249 233 A C 1.114 178.716 177.584 0.029 0.000 1.084 233 A CA 1.056 53.109 52.037 0.027 0.000 0.794 233 A CB 0.535 19.554 19.000 0.032 0.000 1.034 233 A HN 0.464 nan 8.150 nan 0.000 0.491 234 K N 0.502 120.922 120.400 0.033 0.000 3.590 234 K HA 0.204 4.523 4.320 -0.001 0.000 0.170 234 K C 0.226 176.851 176.600 0.041 0.000 1.138 234 K CA -0.401 55.905 56.287 0.032 0.000 1.560 234 K CB -0.125 32.391 32.500 0.028 0.000 2.149 234 K HN 0.600 nan 8.250 nan 0.000 0.487 235 K N 2.104 122.530 120.400 0.044 0.000 2.349 235 K HA 0.205 4.524 4.320 -0.001 0.000 0.288 235 K C -0.904 175.742 176.600 0.076 0.000 1.058 235 K CA 0.050 56.370 56.287 0.054 0.000 0.953 235 K CB 0.137 32.664 32.500 0.046 0.000 0.997 235 K HN 0.277 nan 8.250 nan 0.000 0.477 236 I N 6.242 126.864 120.570 0.087 0.000 2.433 236 I HA 0.362 4.532 4.170 -0.001 0.000 0.292 236 I C -0.280 175.919 176.117 0.137 0.000 1.001 236 I CA -0.873 60.492 61.300 0.107 0.000 1.119 236 I CB 1.648 39.698 38.000 0.083 0.000 1.289 236 I HN 0.477 nan 8.210 nan 0.000 0.438 237 I N 5.066 125.751 120.570 0.192 0.000 2.436 237 I HA 0.530 4.700 4.170 -0.001 0.000 0.289 237 I C -0.088 176.151 176.117 0.203 0.000 1.010 237 I CA -0.572 60.871 61.300 0.238 0.000 1.098 237 I CB 2.062 40.259 38.000 0.327 0.000 1.266 237 I HN 0.616 nan 8.210 nan 0.000 0.434 238 A N 5.334 128.223 122.820 0.115 0.000 2.276 238 A HA 0.907 5.226 4.320 -0.001 0.000 0.316 238 A C -0.405 177.182 177.584 0.006 0.000 1.229 238 A CA -0.325 51.711 52.037 -0.001 0.000 0.851 238 A CB 1.061 20.048 19.000 -0.021 0.000 1.165 238 A HN 0.798 nan 8.150 nan 0.000 0.513 239 A N 0.979 123.740 122.820 -0.098 0.000 2.423 239 A HA 0.864 5.183 4.320 -0.001 0.000 0.304 239 A C -0.288 177.220 177.584 -0.126 0.000 1.104 239 A CA -0.029 51.981 52.037 -0.045 0.000 0.757 239 A CB 0.955 20.032 19.000 0.127 0.000 1.313 239 A HN 2.439 nan 8.150 nan 0.000 0.423 240 C N -0.731 118.497 119.300 -0.120 0.000 3.307 240 C HA 0.640 5.099 4.460 -0.001 0.000 0.333 240 C C 0.941 175.804 174.990 -0.213 0.000 1.291 240 C CA -0.179 58.736 59.018 -0.172 0.000 1.273 240 C CB 0.382 28.040 27.740 -0.135 0.000 1.580 240 C HN 0.773 nan 8.230 nan 0.000 0.481 241 V N 0.628 120.341 119.914 -0.334 0.000 2.283 241 V HA -0.015 4.105 4.120 -0.001 0.000 0.243 241 V C 1.029 176.845 176.094 -0.463 0.000 1.039 241 V CA 1.556 63.572 62.300 -0.474 0.000 1.016 241 V CB -0.672 30.698 31.823 -0.755 0.000 0.650 241 V HN 0.874 nan 8.190 nan 0.000 0.449 242 H N 1.681 120.708 119.070 -0.072 0.000 2.661 242 H HA 0.284 4.839 4.556 -0.001 0.000 0.290 242 H C -2.433 172.753 175.328 -0.238 0.000 1.082 242 H CA -2.488 53.495 56.048 -0.108 0.000 1.234 242 H CB 0.648 30.390 29.762 -0.033 0.000 1.387 242 H HN 0.290 nan 8.280 nan 0.000 0.476 243 P HA 0.028 nan 4.420 nan 0.000 0.225 243 P C 1.104 178.216 177.300 -0.313 0.000 1.813 243 P CA -0.145 62.858 63.100 -0.163 0.000 1.013 243 P CB 0.181 31.840 31.700 -0.068 0.000 1.961 244 V N 2.349 121.902 119.914 -0.601 0.000 2.332 244 V HA -0.240 3.879 4.120 -0.001 0.000 0.248 244 V C 1.635 177.564 176.094 -0.275 0.000 1.055 244 V CA 0.953 62.755 62.300 -0.831 0.000 1.038 244 V CB -1.179 30.223 31.823 -0.702 0.000 0.651 244 V HN 0.407 nan 8.190 nan 0.000 0.450 245 L N 0.013 121.120 121.223 -0.193 0.000 3.927 245 L HA -0.218 4.121 4.340 -0.001 0.000 0.540 245 L C 0.048 176.876 176.870 -0.070 0.000 1.118 245 L CA 0.113 54.886 54.840 -0.111 0.000 0.761 245 L CB -1.593 40.413 42.059 -0.087 0.000 1.212 245 L HN 0.291 nan 8.230 nan 0.000 0.771 246 I N 1.291 121.818 120.570 -0.072 0.000 2.634 246 I HA 0.251 4.420 4.170 -0.001 0.000 0.284 246 I C 1.773 177.871 176.117 -0.033 0.000 1.124 246 I CA 1.070 62.345 61.300 -0.041 0.000 1.417 246 I CB 0.869 38.843 38.000 -0.044 0.000 1.396 246 I HN 0.682 nan 8.210 nan 0.000 0.571 247 G N 5.496 114.286 108.800 -0.017 0.000 2.660 247 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.321 247 G HA3 -0.394 3.566 3.960 -0.001 0.000 0.321 247 G C 0.450 175.341 174.900 -0.016 0.000 1.246 247 G CA 0.674 45.767 45.100 -0.013 0.000 1.000 247 G HN 0.886 nan 8.290 nan 0.000 0.550 248 D N 1.623 122.012 120.400 -0.019 0.000 2.336 248 D HA 0.554 5.193 4.640 -0.001 0.000 0.228 248 D C 1.985 178.258 176.300 -0.045 0.000 1.120 248 D CA 1.449 55.438 54.000 -0.019 0.000 0.839 248 D CB -0.380 40.415 40.800 -0.007 0.000 0.932 248 D HN 0.884 nan 8.370 nan 0.000 0.509 249 A N 1.041 123.824 122.820 -0.061 0.000 1.884 249 A HA -0.221 4.099 4.320 -0.001 0.000 0.219 249 A C 2.217 179.709 177.584 -0.155 0.000 1.197 249 A CA 1.391 53.372 52.037 -0.093 0.000 0.637 249 A CB -0.903 18.040 19.000 -0.095 0.000 0.827 249 A HN 0.384 nan 8.150 nan 0.000 0.450 250 L N -0.413 120.698 121.223 -0.187 0.000 1.994 250 L HA -0.233 4.106 4.340 -0.001 0.000 0.208 250 L C 2.690 179.310 176.870 -0.416 0.000 1.071 250 L CA 1.760 56.364 54.840 -0.393 0.000 0.745 250 L CB -0.640 41.252 42.059 -0.279 0.000 0.892 250 L HN 0.630 nan 8.230 nan 0.000 0.431 251 N N 0.521 119.159 118.700 -0.104 0.000 2.205 251 N HA -0.266 4.473 4.740 -0.001 0.000 0.186 251 N C 1.871 177.382 175.510 0.002 0.000 1.015 251 N CA 1.480 54.557 53.050 0.045 0.000 0.862 251 N CB 0.074 38.597 38.487 0.060 0.000 0.986 251 N HN 0.311 nan 8.380 nan 0.000 0.429 252 K N 0.641 121.007 120.400 -0.057 0.000 2.026 252 K HA -0.069 4.250 4.320 -0.001 0.000 0.208 252 K C 2.299 178.867 176.600 -0.052 0.000 1.048 252 K CA 0.959 57.220 56.287 -0.043 0.000 0.929 252 K CB -0.032 32.435 32.500 -0.054 0.000 0.713 252 K HN 0.173 nan 8.250 nan 0.000 0.439 253 L N -0.362 120.779 121.223 -0.137 0.000 2.056 253 L HA -0.178 4.162 4.340 -0.001 0.000 0.207 253 L C 2.323 179.182 176.870 -0.019 0.000 1.078 253 L CA 1.333 56.097 54.840 -0.127 0.000 0.749 253 L CB -0.643 41.274 42.059 -0.238 0.000 0.901 253 L HN 0.296 nan 8.230 nan 0.000 0.433 254 Y N -0.071 120.235 120.300 0.011 0.000 2.165 254 Y HA -0.258 4.292 4.550 -0.000 0.000 0.286 254 Y C 2.947 178.854 175.900 0.012 0.000 1.155 254 Y CA 0.870 58.978 58.100 0.014 0.000 1.164 254 Y CB -0.160 38.308 38.460 0.013 0.000 0.978 254 Y HN 0.166 nan 8.280 nan 0.000 0.513 255 S N 0.054 115.851 115.700 0.161 0.000 2.368 255 S HA -0.191 4.278 4.470 -0.001 0.000 0.224 255 S C 2.245 176.886 174.600 0.068 0.000 1.029 255 S CA 0.856 59.111 58.200 0.093 0.000 0.988 255 S CB -0.514 62.723 63.200 0.062 0.000 0.838 255 S HN 0.512 nan 8.310 nan 0.000 0.462 256 A N 0.555 123.408 122.820 0.055 0.000 2.076 256 A HA 0.251 4.570 4.320 -0.001 0.000 0.220 256 A C 1.847 179.461 177.584 0.051 0.000 1.160 256 A CA 1.622 53.683 52.037 0.040 0.000 0.653 256 A CB -0.853 18.161 19.000 0.022 0.000 0.801 256 A HN 1.020 nan 8.150 nan 0.000 0.455 257 G N -2.165 106.682 108.800 0.078 0.000 2.192 257 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.193 257 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.193 257 G C 0.350 175.307 174.900 0.095 0.000 0.999 257 G CA 0.253 45.400 45.100 0.077 0.000 0.659 257 G HN 1.610 nan 8.290 nan 0.000 0.503 258 V N -0.754 119.233 119.914 0.121 0.000 3.032 258 V HA 0.586 4.705 4.120 -0.001 0.000 0.307 258 V C 1.444 177.634 176.094 0.160 0.000 1.097 258 V CA 1.199 63.581 62.300 0.136 0.000 1.191 258 V CB 1.398 33.306 31.823 0.143 0.000 0.964 258 V HN 0.264 nan 8.190 nan 0.000 0.494 259 E N 1.297 121.577 120.200 0.134 0.000 2.190 259 E HA 0.131 4.481 4.350 -0.001 0.000 0.191 259 E C 0.674 177.354 176.600 0.133 0.000 0.978 259 E CA 1.314 57.778 56.400 0.107 0.000 0.839 259 E CB 0.287 30.040 29.700 0.088 0.000 0.787 259 E HN 0.971 nan 8.360 nan 0.000 0.473 260 E N -1.314 119.000 120.200 0.191 0.000 2.388 260 E HA 0.364 4.713 4.350 -0.001 0.000 0.280 260 E C -1.716 175.026 176.600 0.236 0.000 1.019 260 E CA -0.694 55.847 56.400 0.235 0.000 0.806 260 E CB 1.526 31.347 29.700 0.201 0.000 1.246 260 E HN -0.114 nan 8.360 nan 0.000 0.443 261 V N 2.569 122.627 119.914 0.240 0.000 2.540 261 V HA 0.646 4.766 4.120 -0.001 0.000 0.302 261 V C -0.801 175.340 176.094 0.079 0.000 1.035 261 V CA -0.757 61.609 62.300 0.111 0.000 0.873 261 V CB 1.606 33.428 31.823 -0.002 0.000 0.992 261 V HN 0.474 nan 8.190 nan 0.000 0.428 262 V N 3.629 123.559 119.914 0.026 0.000 2.733 262 V HA 0.972 5.092 4.120 -0.001 0.000 0.306 262 V C 0.043 176.078 176.094 -0.099 0.000 1.084 262 V CA 0.426 62.682 62.300 -0.074 0.000 0.905 262 V CB 1.921 33.642 31.823 -0.170 0.000 1.010 262 V HN 1.047 nan 8.190 nan 0.000 0.424 263 G N 3.006 111.731 108.800 -0.126 0.000 2.730 263 G HA2 0.725 4.684 3.960 -0.001 0.000 0.289 263 G HA3 0.725 4.684 3.960 -0.001 0.000 0.289 263 G C -0.258 174.570 174.900 -0.120 0.000 1.341 263 G CA 0.046 45.078 45.100 -0.113 0.000 0.932 263 G HN 1.028 nan 8.290 nan 0.000 0.481 264 T N -2.408 112.086 114.554 -0.100 0.000 2.852 264 T HA 0.413 4.763 4.350 -0.001 0.000 0.281 264 T C 0.314 175.002 174.700 -0.021 0.000 0.993 264 T CA 0.270 62.325 62.100 -0.074 0.000 0.933 264 T CB 1.552 70.373 68.868 -0.079 0.000 1.187 264 T HN 0.458 nan 8.240 nan 0.000 0.559 265 D N -0.593 119.806 120.400 -0.003 0.000 2.561 265 D HA 0.085 4.725 4.640 -0.001 0.000 0.232 265 D C 1.474 177.808 176.300 0.057 0.000 1.198 265 D CA -0.081 53.932 54.000 0.021 0.000 0.826 265 D CB -0.600 40.205 40.800 0.009 0.000 0.992 265 D HN 0.679 nan 8.370 nan 0.000 0.490 266 T N -3.918 110.703 114.554 0.112 0.000 3.067 266 T HA 0.047 4.396 4.350 -0.001 0.000 0.257 266 T C 0.130 174.970 174.700 0.233 0.000 1.105 266 T CA 0.086 62.310 62.100 0.207 0.000 1.104 266 T CB -0.371 68.725 68.868 0.379 0.000 0.925 266 T HN 0.244 nan 8.240 nan 0.000 0.498 267 Y N 0.602 120.904 120.300 0.004 0.000 2.330 267 Y HA 0.506 5.055 4.550 -0.001 0.000 0.324 267 Y C -1.112 174.737 175.900 -0.085 0.000 1.093 267 Y CA -1.917 56.118 58.100 -0.108 0.000 1.103 267 Y CB 1.367 39.678 38.460 -0.248 0.000 1.183 267 Y HN 0.095 nan 8.280 nan 0.000 0.433 268 L N 6.290 127.432 121.223 -0.134 0.000 2.513 268 L HA 0.439 4.778 4.340 -0.001 0.000 0.272 268 L C -0.333 176.555 176.870 0.030 0.000 1.187 268 L CA 0.854 55.658 54.840 -0.060 0.000 0.895 268 L CB -0.041 41.944 42.059 -0.123 0.000 1.147 268 L HN 0.688 nan 8.230 nan 0.000 0.483 269 S N 1.844 117.571 115.700 0.046 0.000 2.688 269 S HA 0.450 4.919 4.470 -0.001 0.000 0.275 269 S C 0.223 174.839 174.600 0.026 0.000 1.175 269 S CA -0.725 57.506 58.200 0.053 0.000 0.818 269 S CB 0.904 64.142 63.200 0.063 0.000 1.157 269 S HN 0.618 nan 8.310 nan 0.000 0.482 270 E N 0.062 120.279 120.200 0.030 0.000 2.511 270 E HA 0.072 4.422 4.350 -0.001 0.000 0.196 270 E C 0.839 177.462 176.600 0.038 0.000 1.066 270 E CA 0.808 57.230 56.400 0.035 0.000 0.871 270 E CB -0.002 29.730 29.700 0.053 0.000 0.863 270 E HN 0.592 nan 8.360 nan 0.000 0.520 271 V N -2.789 117.138 119.914 0.022 0.000 2.925 271 V HA 0.261 4.380 4.120 -0.001 0.000 0.361 271 V C 0.217 176.288 176.094 -0.038 0.000 1.361 271 V CA -0.581 61.723 62.300 0.006 0.000 1.184 271 V CB 0.756 32.591 31.823 0.019 0.000 1.245 271 V HN -0.101 nan 8.190 nan 0.000 0.575 272 S N 1.635 117.319 115.700 -0.027 0.000 3.983 272 S HA 0.286 4.755 4.470 -0.001 0.000 0.194 272 S C 1.164 175.725 174.600 -0.064 0.000 1.464 272 S CA -0.258 57.917 58.200 -0.042 0.000 1.021 272 S CB -0.016 63.179 63.200 -0.010 0.000 1.424 272 S HN 0.726 nan 8.310 nan 0.000 0.473 273 K N 0.433 120.757 120.400 -0.127 0.000 2.296 273 K HA 0.071 4.391 4.320 -0.001 0.000 0.200 273 K C 0.308 176.813 176.600 -0.158 0.000 1.048 273 K CA 0.511 56.709 56.287 -0.147 0.000 0.966 273 K CB 0.178 32.528 32.500 -0.250 0.000 0.754 273 K HN 0.254 nan 8.250 nan 0.000 0.466 274 V N 1.003 120.802 119.914 -0.191 0.000 2.483 274 V HA 0.185 4.304 4.120 -0.001 0.000 0.295 274 V C -0.189 175.871 176.094 -0.057 0.000 1.035 274 V CA -0.830 61.399 62.300 -0.117 0.000 0.896 274 V CB 1.650 33.386 31.823 -0.145 0.000 0.986 274 V HN 0.051 nan 8.190 nan 0.000 0.447 275 S N 2.403 118.090 115.700 -0.022 0.000 2.565 275 S HA 0.447 4.917 4.470 -0.001 0.000 0.290 275 S C 0.535 175.127 174.600 -0.012 0.000 1.150 275 S CA -0.371 57.822 58.200 -0.011 0.000 1.058 275 S CB 1.683 64.884 63.200 0.001 0.000 1.032 275 S HN 0.867 nan 8.310 nan 0.000 0.510 276 V N 2.804 122.713 119.914 -0.010 0.000 3.542 276 V HA 0.426 4.546 4.120 -0.001 0.000 0.296 276 V C 1.849 177.935 176.094 -0.013 0.000 1.364 276 V CA 0.558 62.851 62.300 -0.012 0.000 1.118 276 V CB -0.898 30.921 31.823 -0.006 0.000 0.972 276 V HN 0.849 nan 8.190 nan 0.000 0.430 277 A N 1.640 124.452 122.820 -0.013 0.000 1.903 277 A HA -0.276 4.044 4.320 -0.001 0.000 0.219 277 A C 2.123 179.689 177.584 -0.030 0.000 1.191 277 A CA 2.610 54.634 52.037 -0.022 0.000 0.638 277 A CB -0.559 18.425 19.000 -0.026 0.000 0.823 277 A HN 0.675 nan 8.150 nan 0.000 0.451 278 E N -0.607 119.576 120.200 -0.028 0.000 2.152 278 E HA -0.065 4.284 4.350 -0.001 0.000 0.192 278 E C 1.935 178.516 176.600 -0.032 0.000 0.983 278 E CA 0.992 57.374 56.400 -0.031 0.000 0.818 278 E CB -0.262 29.423 29.700 -0.025 0.000 0.758 278 E HN 0.426 nan 8.360 nan 0.000 0.467 279 V N 1.576 121.473 119.914 -0.028 0.000 2.407 279 V HA -0.261 3.858 4.120 -0.001 0.000 0.248 279 V C 2.196 178.265 176.094 -0.042 0.000 1.055 279 V CA 1.504 63.785 62.300 -0.032 0.000 1.049 279 V CB -0.406 31.401 31.823 -0.027 0.000 0.662 279 V HN 0.264 nan 8.190 nan 0.000 0.455 280 I N -0.521 120.026 120.570 -0.039 0.000 2.193 280 I HA -0.171 3.999 4.170 -0.001 0.000 0.240 280 I C 2.419 178.505 176.117 -0.051 0.000 1.084 280 I CA 1.107 62.379 61.300 -0.047 0.000 1.365 280 I CB -0.440 37.538 38.000 -0.037 0.000 1.064 280 I HN 0.121 nan 8.210 nan 0.000 0.410 281 V N 1.099 120.985 119.914 -0.046 0.000 2.324 281 V HA -0.326 3.794 4.120 -0.001 0.000 0.250 281 V C 1.821 177.886 176.094 -0.049 0.000 1.060 281 V CA 2.055 64.326 62.300 -0.047 0.000 1.042 281 V CB -0.736 31.059 31.823 -0.046 0.000 0.650 281 V HN 0.443 nan 8.190 nan 0.000 0.450 282 D N -0.398 119.973 120.400 -0.049 0.000 2.350 282 D HA -0.034 4.605 4.640 -0.001 0.000 0.216 282 D C 1.803 178.066 176.300 -0.062 0.000 0.968 282 D CA 0.808 54.777 54.000 -0.050 0.000 0.894 282 D CB 0.083 40.855 40.800 -0.047 0.000 0.909 282 D HN 0.397 nan 8.370 nan 0.000 0.520 283 L N -0.089 121.091 121.223 -0.071 0.000 2.554 283 L HA 0.153 4.492 4.340 -0.001 0.000 0.225 283 L C 1.155 177.975 176.870 -0.083 0.000 1.104 283 L CA 0.010 54.796 54.840 -0.091 0.000 0.866 283 L CB 0.261 42.253 42.059 -0.112 0.000 1.047 283 L HN -0.103 nan 8.230 nan 0.000 0.468 284 L N 0.000 121.183 121.223 -0.067 0.000 2.949 284 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 284 L CA 0.000 54.806 54.840 -0.057 0.000 0.813 284 L CB 0.000 42.030 42.059 -0.049 0.000 0.961 284 L HN 0.000 nan 8.230 nan 0.000 0.502