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 3gh2_1_X DATA FIRST_RESID 7 DATA SEQUENCE ELPRXXXXXX XXXXXXXXXP PHGELQYLGQ IQHILRCGVR KDDRTGTGTL DATA SEQUENCE SVFGMQARYS LRDEFPLLTT KRVFWKGVLE ELLWFIKGST NAKELXXXXX DATA SEQUENCE XXXXXXXXRD FLDSLGFSTR EEGDLGPVYG FQWRHFGAEY RDMESDYSGQ DATA SEQUENCE GVDQLQRVID TIKTNPDDRR IIMXAWNPRD LPLMALPPCH ALCQFYVVNS DATA SEQUENCE ELSCQLYQRS GDMGLGVPFN IASYALLTYM IAHITGLKPG DFIHTLGDAH DATA SEQUENCE IYLNHIEPLK IQLQREPRPF PKLRILRKVE KIDDFKAEDF QIEGYNPHPT DATA SEQUENCE IKME VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.663 176.600 0.105 0.000 1.382 7 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 7 E CB 0.000 29.719 29.700 0.032 0.000 0.812 8 L N -1.531 119.723 121.223 0.051 0.000 2.201 8 L HA 0.572 4.911 4.340 -0.001 0.000 0.212 8 L C 0.971 177.852 176.870 0.019 0.000 1.105 8 L CA 2.890 57.714 54.840 -0.027 0.000 0.775 8 L CB -1.313 40.475 42.059 -0.451 0.000 0.913 8 L HN 0.565 nan 8.230 nan 0.000 0.440 9 P HA 0.316 nan 4.420 nan 0.000 0.197 9 P C 1.217 178.693 177.300 0.293 0.000 1.031 9 P CA 1.355 64.744 63.100 0.482 0.000 0.994 9 P CB -0.001 32.222 31.700 0.873 0.000 0.776 27 P HA 0.089 nan 4.420 nan 0.000 0.268 27 P C 0.019 177.351 177.300 0.053 0.000 1.204 27 P CA 0.152 63.273 63.100 0.035 0.000 0.768 27 P CB 0.511 32.224 31.700 0.022 0.000 0.842 28 H N 1.549 120.601 119.070 -0.031 0.000 3.195 28 H HA -0.064 4.491 4.556 -0.001 0.000 0.302 28 H C 1.709 177.025 175.328 -0.019 0.000 0.950 28 H CA 1.400 57.407 56.048 -0.069 0.000 1.398 28 H CB 0.651 30.336 29.762 -0.127 0.000 1.377 28 H HN 0.709 nan 8.280 nan 0.000 0.572 29 G N 3.806 112.653 108.800 0.077 0.000 2.448 29 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.219 29 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.219 29 G C 1.391 176.540 174.900 0.416 0.000 1.127 29 G CA 0.674 45.902 45.100 0.212 0.000 0.766 29 G HN 0.772 nan 8.290 nan 0.000 0.552 30 E N 0.004 120.576 120.200 0.619 0.000 2.265 30 E HA -0.043 4.307 4.350 -0.001 0.000 0.196 30 E C 2.339 179.150 176.600 0.352 0.000 0.996 30 E CA 0.207 56.942 56.400 0.558 0.000 0.832 30 E CB -0.196 29.701 29.700 0.329 0.000 0.756 30 E HN 0.484 nan 8.360 nan 0.000 0.491 31 L N 0.530 121.885 121.223 0.220 0.000 2.189 31 L HA -0.260 4.079 4.340 -0.001 0.000 0.214 31 L C 2.532 179.470 176.870 0.113 0.000 1.097 31 L CA 1.259 56.172 54.840 0.122 0.000 0.764 31 L CB -0.412 41.688 42.059 0.069 0.000 0.900 31 L HN 0.250 nan 8.230 nan 0.000 0.436 32 Q N -0.984 118.893 119.800 0.128 0.000 2.020 32 Q HA -0.267 4.073 4.340 -0.001 0.000 0.202 32 Q C 2.136 178.231 176.000 0.158 0.000 0.982 32 Q CA 2.146 57.996 55.803 0.078 0.000 0.838 32 Q CB -0.406 28.314 28.738 -0.031 0.000 0.899 32 Q HN 0.493 nan 8.270 nan 0.000 0.423 33 Y N 1.428 121.842 120.300 0.190 0.000 2.081 33 Y HA -0.274 4.276 4.550 -0.001 0.000 0.280 33 Y C 1.879 177.851 175.900 0.120 0.000 1.163 33 Y CA 1.600 59.820 58.100 0.200 0.000 1.135 33 Y CB -0.159 38.478 38.460 0.296 0.000 0.970 33 Y HN 0.015 nan 8.280 nan 0.000 0.498 34 L N -0.491 120.759 121.223 0.044 0.000 2.083 34 L HA -0.154 4.186 4.340 -0.001 0.000 0.209 34 L C 2.731 179.545 176.870 -0.093 0.000 1.083 34 L CA 1.174 55.969 54.840 -0.075 0.000 0.752 34 L CB -1.208 40.877 42.059 0.043 0.000 0.899 34 L HN 0.421 nan 8.230 nan 0.000 0.433 35 G N -0.925 107.854 108.800 -0.035 0.000 2.422 35 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.218 35 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.218 35 G C 1.541 176.421 174.900 -0.033 0.000 1.140 35 G CA 0.256 45.338 45.100 -0.030 0.000 0.775 35 G HN 0.376 nan 8.290 nan 0.000 0.545 36 Q N -0.387 119.372 119.800 -0.068 0.000 2.049 36 Q HA -0.012 4.328 4.340 -0.001 0.000 0.198 36 Q C 2.632 178.576 176.000 -0.092 0.000 0.971 36 Q CA 0.684 56.454 55.803 -0.055 0.000 0.833 36 Q CB -0.132 28.564 28.738 -0.070 0.000 0.896 36 Q HN 0.344 nan 8.270 nan 0.000 0.434 37 I N 1.007 121.434 120.570 -0.238 0.000 2.151 37 I HA -0.343 3.827 4.170 -0.001 0.000 0.243 37 I C 2.432 178.492 176.117 -0.096 0.000 1.080 37 I CA 1.752 62.927 61.300 -0.208 0.000 1.339 37 I CB -1.246 36.578 38.000 -0.294 0.000 1.039 37 I HN 0.373 nan 8.210 nan 0.000 0.409 38 Q N -0.185 119.575 119.800 -0.067 0.000 2.124 38 Q HA -0.273 4.066 4.340 -0.001 0.000 0.202 38 Q C 2.389 178.392 176.000 0.005 0.000 0.977 38 Q CA 1.801 57.589 55.803 -0.026 0.000 0.850 38 Q CB -0.172 28.558 28.738 -0.014 0.000 0.901 38 Q HN 0.575 nan 8.270 nan 0.000 0.429 39 H N -0.009 119.022 119.070 -0.064 0.000 2.353 39 H HA -0.078 4.478 4.556 -0.001 0.000 0.300 39 H C 1.671 176.974 175.328 -0.043 0.000 1.090 39 H CA 2.070 58.088 56.048 -0.050 0.000 1.327 39 H CB -0.130 29.600 29.762 -0.055 0.000 1.383 39 H HN 0.303 nan 8.280 nan 0.000 0.508 40 I N -0.173 120.300 120.570 -0.163 0.000 2.252 40 I HA -0.249 3.920 4.170 -0.001 0.000 0.245 40 I C 2.268 178.299 176.117 -0.144 0.000 1.102 40 I CA 0.898 62.089 61.300 -0.182 0.000 1.385 40 I CB -0.242 37.704 38.000 -0.090 0.000 1.064 40 I HN 0.250 nan 8.210 nan 0.000 0.414 41 L N 0.385 121.551 121.223 -0.095 0.000 2.012 41 L HA -0.229 4.111 4.340 -0.001 0.000 0.210 41 L C 2.770 179.596 176.870 -0.073 0.000 1.073 41 L CA 1.590 56.391 54.840 -0.065 0.000 0.748 41 L CB -0.653 41.382 42.059 -0.041 0.000 0.891 41 L HN 0.267 nan 8.230 nan 0.000 0.431 42 R N -1.391 119.056 120.500 -0.088 0.000 2.127 42 R HA 0.020 4.359 4.340 -0.001 0.000 0.217 42 R C 1.840 178.075 176.300 -0.109 0.000 1.074 42 R CA 1.150 57.206 56.100 -0.074 0.000 0.991 42 R CB -0.238 30.039 30.300 -0.038 0.000 0.895 42 R HN 0.388 nan 8.270 nan 0.000 0.450 43 C N -0.244 118.926 119.300 -0.216 0.000 3.545 43 C HA 0.286 4.745 4.460 -0.001 0.000 0.368 43 C C 1.372 176.228 174.990 -0.223 0.000 1.400 43 C CA -0.691 58.177 59.018 -0.251 0.000 1.848 43 C CB 0.003 27.480 27.740 -0.439 0.000 2.576 43 C HN 0.486 nan 8.230 nan 0.000 0.683 44 G N 1.214 109.883 108.800 -0.219 0.000 2.562 44 G HA2 0.374 4.334 3.960 -0.001 0.000 0.233 44 G HA3 0.374 4.334 3.960 -0.001 0.000 0.233 44 G C -0.469 174.385 174.900 -0.076 0.000 1.266 44 G CA 0.458 45.481 45.100 -0.127 0.000 0.852 44 G HN 0.198 nan 8.290 nan 0.000 0.581 45 V N 2.648 122.532 119.914 -0.050 0.000 2.715 45 V HA 0.396 4.515 4.120 -0.001 0.000 0.310 45 V C 0.346 176.418 176.094 -0.036 0.000 1.054 45 V CA -1.137 61.141 62.300 -0.037 0.000 0.928 45 V CB 1.847 33.654 31.823 -0.026 0.000 1.007 45 V HN 0.673 nan 8.190 nan 0.000 0.437 46 R N 3.296 123.775 120.500 -0.034 0.000 2.484 46 R HA 0.291 4.630 4.340 -0.001 0.000 0.293 46 R C -0.279 175.998 176.300 -0.040 0.000 1.023 46 R CA 0.262 56.341 56.100 -0.036 0.000 1.037 46 R CB -0.079 30.205 30.300 -0.027 0.000 0.951 46 R HN 0.677 nan 8.270 nan 0.000 0.418 47 K N 2.151 122.519 120.400 -0.053 0.000 2.550 47 K HA 0.164 4.484 4.320 -0.001 0.000 0.252 47 K C -1.429 175.124 176.600 -0.078 0.000 0.943 47 K CA -0.637 55.612 56.287 -0.062 0.000 0.806 47 K CB 1.460 33.919 32.500 -0.068 0.000 1.289 47 K HN 0.295 nan 8.250 nan 0.000 0.435 48 D N 2.743 123.109 120.400 -0.056 0.000 2.345 48 D HA 0.029 4.669 4.640 -0.001 0.000 0.247 48 D C -0.044 176.221 176.300 -0.059 0.000 1.108 48 D CA 0.249 54.222 54.000 -0.045 0.000 0.894 48 D CB 1.165 41.954 40.800 -0.018 0.000 1.203 48 D HN 0.605 nan 8.370 nan 0.000 0.430 49 D N 0.521 120.899 120.400 -0.037 0.000 2.440 49 D HA 0.063 4.703 4.640 -0.001 0.000 0.269 49 D C 1.035 177.345 176.300 0.016 0.000 1.249 49 D CA -0.420 53.566 54.000 -0.024 0.000 1.055 49 D CB 0.643 41.468 40.800 0.042 0.000 1.104 49 D HN 0.137 nan 8.370 nan 0.000 0.561 50 R N -1.610 118.910 120.500 0.033 0.000 2.133 50 R HA -0.142 4.198 4.340 -0.001 0.000 0.247 50 R C 1.869 178.191 176.300 0.037 0.000 1.151 50 R CA 2.273 58.396 56.100 0.038 0.000 0.971 50 R CB -0.499 29.834 30.300 0.055 0.000 0.866 50 R HN 0.769 nan 8.270 nan 0.000 0.447 51 T N -4.278 110.302 114.554 0.044 0.000 3.107 51 T HA 0.197 4.547 4.350 -0.001 0.000 0.249 51 T C 1.178 175.896 174.700 0.031 0.000 1.096 51 T CA 0.513 62.634 62.100 0.035 0.000 1.012 51 T CB 0.924 69.811 68.868 0.033 0.000 0.977 51 T HN 0.394 nan 8.240 nan 0.000 0.527 52 G N 0.988 109.808 108.800 0.032 0.000 2.141 52 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.242 52 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.242 52 G C 0.095 175.016 174.900 0.034 0.000 0.982 52 G CA 0.046 45.160 45.100 0.023 0.000 0.662 52 G HN 0.694 nan 8.290 nan 0.000 0.527 53 T N 1.226 115.817 114.554 0.062 0.000 2.832 53 T HA 0.542 4.891 4.350 -0.001 0.000 0.296 53 T C 1.035 175.799 174.700 0.107 0.000 0.968 53 T CA 0.417 62.576 62.100 0.098 0.000 1.107 53 T CB 1.633 70.590 68.868 0.148 0.000 0.916 53 T HN 1.017 nan 8.240 nan 0.000 0.517 54 G N 2.187 111.034 108.800 0.077 0.000 2.467 54 G HA2 0.512 4.471 3.960 -0.001 0.000 0.257 54 G HA3 0.512 4.471 3.960 -0.001 0.000 0.257 54 G C 0.057 174.948 174.900 -0.014 0.000 1.227 54 G CA -0.491 44.621 45.100 0.021 0.000 0.835 54 G HN 0.840 nan 8.290 nan 0.000 0.556 55 T N -0.851 113.639 114.554 -0.107 0.000 2.896 55 T HA 0.638 4.988 4.350 -0.001 0.000 0.297 55 T C -0.453 174.188 174.700 -0.099 0.000 1.108 55 T CA -0.911 61.072 62.100 -0.195 0.000 1.004 55 T CB 1.479 70.122 68.868 -0.375 0.000 1.159 55 T HN 0.338 nan 8.240 nan 0.000 0.499 56 L N 2.146 123.325 121.223 -0.073 0.000 2.289 56 L HA 0.692 5.031 4.340 -0.001 0.000 0.285 56 L C 0.316 177.170 176.870 -0.026 0.000 1.049 56 L CA -0.728 54.083 54.840 -0.048 0.000 0.804 56 L CB 1.682 43.715 42.059 -0.043 0.000 1.195 56 L HN 0.828 nan 8.230 nan 0.000 0.428 57 S N 2.580 118.268 115.700 -0.020 0.000 2.521 57 S HA 0.756 5.225 4.470 -0.001 0.000 0.295 57 S C -0.957 173.655 174.600 0.019 0.000 1.098 57 S CA -0.508 57.706 58.200 0.023 0.000 0.999 57 S CB 1.787 65.002 63.200 0.025 0.000 1.034 57 S HN 0.268 nan 8.310 nan 0.000 0.483 58 V N 4.864 124.807 119.914 0.048 0.000 2.604 58 V HA 0.501 4.620 4.120 -0.001 0.000 0.305 58 V C -0.833 175.354 176.094 0.155 0.000 1.043 58 V CA -0.791 61.554 62.300 0.074 0.000 0.888 58 V CB 1.707 33.555 31.823 0.042 0.000 0.995 58 V HN 0.916 nan 8.190 nan 0.000 0.429 59 F N 4.128 124.082 119.950 0.007 0.000 2.375 59 F HA 0.653 5.179 4.527 -0.001 0.000 0.362 59 F C 0.675 176.475 175.800 -0.000 0.000 1.129 59 F CA 0.705 58.708 58.000 0.004 0.000 1.154 59 F CB 0.644 39.649 39.000 0.008 0.000 1.205 59 F HN 0.763 nan 8.300 nan 0.000 0.513 60 G N 7.096 115.570 108.800 -0.543 0.000 3.238 60 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.684 60 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.684 60 G C -1.298 173.432 174.900 -0.283 0.000 1.156 60 G CA -0.734 44.033 45.100 -0.555 0.000 1.048 60 G HN 0.650 nan 8.290 nan 0.000 0.462 61 M N 1.280 120.717 119.600 -0.273 0.000 2.520 61 M HA 0.621 5.100 4.480 -0.001 0.000 0.280 61 M C -0.544 175.625 176.300 -0.218 0.000 1.232 61 M CA -0.793 54.388 55.300 -0.199 0.000 0.892 61 M CB 2.906 35.409 32.600 -0.161 0.000 1.728 61 M HN 0.681 nan 8.290 nan 0.000 0.475 62 Q N 1.082 120.777 119.800 -0.174 0.000 2.377 62 Q HA 0.880 5.219 4.340 -0.001 0.000 0.279 62 Q C -2.269 173.651 176.000 -0.135 0.000 1.049 62 Q CA -0.600 55.102 55.803 -0.168 0.000 0.825 62 Q CB 3.198 31.839 28.738 -0.161 0.000 1.401 62 Q HN 0.881 nan 8.270 nan 0.000 0.404 63 A N 2.621 125.368 122.820 -0.120 0.000 2.515 63 A HA 0.776 5.096 4.320 -0.001 0.000 0.298 63 A C -1.736 175.705 177.584 -0.238 0.000 1.059 63 A CA -0.691 51.252 52.037 -0.157 0.000 0.698 63 A CB 2.042 21.024 19.000 -0.030 0.000 1.289 63 A HN 0.717 nan 8.150 nan 0.000 0.404 64 R N 0.979 121.258 120.500 -0.368 0.000 2.562 64 R HA 0.669 5.009 4.340 -0.001 0.000 0.298 64 R C -2.046 173.976 176.300 -0.463 0.000 0.961 64 R CA -0.377 55.539 56.100 -0.308 0.000 0.881 64 R CB 1.130 31.309 30.300 -0.201 0.000 1.159 64 R HN 0.712 nan 8.270 nan 0.000 0.450 65 Y N 1.181 121.500 120.300 0.030 0.000 2.361 65 Y HA 0.254 4.804 4.550 -0.001 0.000 0.337 65 Y C 0.287 176.224 175.900 0.062 0.000 0.965 65 Y CA -0.578 57.572 58.100 0.085 0.000 1.091 65 Y CB 2.363 40.885 38.460 0.103 0.000 1.182 65 Y HN 0.534 nan 8.280 nan 0.000 0.450 66 S N 3.109 118.910 115.700 0.169 0.000 2.580 66 S HA 0.329 4.798 4.470 -0.001 0.000 0.274 66 S C 0.363 175.042 174.600 0.131 0.000 1.329 66 S CA -0.413 57.860 58.200 0.122 0.000 1.036 66 S CB 0.362 63.618 63.200 0.094 0.000 0.919 66 S HN 0.748 nan 8.310 nan 0.000 0.515 67 L N 3.821 125.121 121.223 0.128 0.000 2.728 67 L HA 0.322 4.662 4.340 -0.001 0.000 0.238 67 L C 0.536 177.495 176.870 0.148 0.000 1.143 67 L CA -0.190 54.756 54.840 0.177 0.000 0.937 67 L CB -0.163 42.014 42.059 0.198 0.000 1.225 67 L HN 0.482 nan 8.230 nan 0.000 0.507 68 R N 1.382 121.943 120.500 0.102 0.000 2.242 68 R HA 0.137 4.476 4.340 -0.001 0.000 0.334 68 R C -0.219 176.144 176.300 0.105 0.000 1.071 68 R CA -0.359 55.786 56.100 0.076 0.000 0.922 68 R CB 0.309 30.640 30.300 0.052 0.000 1.023 68 R HN 0.131 nan 8.270 nan 0.000 0.458 69 D N 0.868 121.342 120.400 0.123 0.000 3.077 69 D HA -0.208 4.432 4.640 -0.001 0.000 0.217 69 D C -0.028 176.364 176.300 0.152 0.000 1.162 69 D CA 2.016 56.094 54.000 0.130 0.000 0.943 69 D CB -0.299 40.553 40.800 0.087 0.000 1.122 69 D HN 0.843 nan 8.370 nan 0.000 0.413 70 E N -0.795 119.520 120.200 0.192 0.000 2.445 70 E HA 0.595 4.944 4.350 -0.001 0.000 0.279 70 E C -1.379 175.328 176.600 0.179 0.000 1.018 70 E CA -1.006 55.503 56.400 0.181 0.000 0.816 70 E CB 1.712 31.522 29.700 0.183 0.000 1.356 70 E HN -0.040 nan 8.360 nan 0.000 0.462 71 F N 1.736 121.602 119.950 -0.139 0.000 2.562 71 F HA 0.419 4.945 4.527 -0.001 0.000 0.319 71 F C -2.438 172.974 175.800 -0.647 0.000 1.154 71 F CA -2.537 55.242 58.000 -0.369 0.000 0.931 71 F CB 2.433 41.100 39.000 -0.556 0.000 1.198 71 F HN 0.214 nan 8.300 nan 0.000 0.444 72 P HA 0.070 nan 4.420 nan 0.000 0.225 72 P C -0.505 176.092 177.300 -1.172 0.000 1.768 72 P CA 0.029 62.048 63.100 -1.801 0.000 0.943 72 P CB 0.016 30.964 31.700 -1.253 0.000 1.936 73 L N 1.977 122.830 121.223 -0.616 0.000 2.342 73 L HA 0.138 4.477 4.340 -0.001 0.000 0.285 73 L C 0.329 177.287 176.870 0.147 0.000 1.095 73 L CA -0.359 54.345 54.840 -0.225 0.000 0.843 73 L CB -0.294 41.529 42.059 -0.394 0.000 1.201 73 L HN 0.083 nan 8.230 nan 0.000 0.445 74 L N 4.299 125.620 121.223 0.165 0.000 2.543 74 L HA 0.020 4.359 4.340 -0.001 0.000 0.285 74 L C 1.398 178.527 176.870 0.432 0.000 1.236 74 L CA 0.638 55.685 54.840 0.344 0.000 0.871 74 L CB 0.330 42.428 42.059 0.065 0.000 1.121 74 L HN 0.813 nan 8.230 nan 0.000 0.501 75 T N -4.656 110.120 114.554 0.370 0.000 2.990 75 T HA -0.049 4.301 4.350 -0.001 0.000 0.250 75 T C 1.470 176.300 174.700 0.217 0.000 1.041 75 T CA 0.380 62.633 62.100 0.254 0.000 1.010 75 T CB -0.042 68.933 68.868 0.178 0.000 1.003 75 T HN 0.737 nan 8.240 nan 0.000 0.499 76 T N 0.508 115.183 114.554 0.202 0.000 3.072 76 T HA 0.129 4.478 4.350 -0.001 0.000 0.266 76 T C 0.537 175.321 174.700 0.140 0.000 1.127 76 T CA 0.166 62.362 62.100 0.160 0.000 1.107 76 T CB -0.559 68.352 68.868 0.072 0.000 0.910 76 T HN 0.806 nan 8.240 nan 0.000 0.513 77 K N -0.077 120.419 120.400 0.160 0.000 2.546 77 K HA 0.449 4.768 4.320 -0.001 0.000 0.264 77 K C -1.088 175.608 176.600 0.160 0.000 0.937 77 K CA -1.214 55.157 56.287 0.140 0.000 0.833 77 K CB 1.760 34.332 32.500 0.119 0.000 1.378 77 K HN -0.049 nan 8.250 nan 0.000 0.432 78 R N 2.320 122.901 120.500 0.136 0.000 2.404 78 R HA 0.124 4.463 4.340 -0.001 0.000 0.315 78 R C -0.793 175.675 176.300 0.280 0.000 1.032 78 R CA -0.290 55.928 56.100 0.197 0.000 0.992 78 R CB 0.435 30.813 30.300 0.131 0.000 0.959 78 R HN 0.473 nan 8.270 nan 0.000 0.428 79 V N 6.277 126.427 119.914 0.394 0.000 2.567 79 V HA 0.098 4.218 4.120 -0.001 0.000 0.289 79 V C 0.234 176.563 176.094 0.392 0.000 1.049 79 V CA -0.548 61.943 62.300 0.319 0.000 0.969 79 V CB 1.095 33.045 31.823 0.212 0.000 0.995 79 V HN 0.606 nan 8.190 nan 0.000 0.471 80 F N 5.756 125.815 119.950 0.183 0.000 2.679 80 F HA 0.098 4.624 4.527 -0.001 0.000 0.351 80 F C 0.961 176.802 175.800 0.068 0.000 1.279 80 F CA -1.043 57.048 58.000 0.151 0.000 1.227 80 F CB -0.365 38.729 39.000 0.157 0.000 1.623 80 F HN 0.806 nan 8.300 nan 0.000 0.666 81 W N 4.227 125.451 121.300 -0.126 0.000 2.355 81 W HA -0.258 4.402 4.660 -0.001 0.000 0.309 81 W C 1.400 177.623 176.519 -0.495 0.000 1.206 81 W CA 1.431 58.571 57.345 -0.342 0.000 1.284 81 W CB -0.089 29.195 29.460 -0.293 0.000 1.145 81 W HN 0.386 nan 8.180 nan 0.000 0.502 82 K N 0.394 120.323 120.400 -0.785 0.000 2.211 82 K HA -0.094 4.226 4.320 -0.001 0.000 0.204 82 K C 2.323 178.266 176.600 -1.095 0.000 1.047 82 K CA 1.891 57.650 56.287 -0.880 0.000 0.935 82 K CB -0.820 31.488 32.500 -0.321 0.000 0.728 82 K HN 0.246 nan 8.250 nan 0.000 0.452 83 G N -0.493 107.270 108.800 -1.728 0.000 2.396 83 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.214 83 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.214 83 G C 1.453 175.984 174.900 -0.616 0.000 1.166 83 G CA 0.616 44.992 45.100 -1.207 0.000 0.793 83 G HN 0.144 nan 8.290 nan 0.000 0.533 84 V N 1.020 120.432 119.914 -0.837 0.000 2.252 84 V HA -0.209 3.911 4.120 -0.001 0.000 0.249 84 V C 2.709 178.287 176.094 -0.860 0.000 1.056 84 V CA 1.913 63.590 62.300 -1.038 0.000 1.022 84 V CB -0.606 30.529 31.823 -1.146 0.000 0.641 84 V HN 0.366 nan 8.190 nan 0.000 0.445 85 L N 0.116 120.643 121.223 -1.161 0.000 1.994 85 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 85 L C 2.344 178.868 176.870 -0.577 0.000 1.071 85 L CA 2.183 56.398 54.840 -1.040 0.000 0.745 85 L CB -0.779 40.469 42.059 -1.351 0.000 0.892 85 L HN 0.286 nan 8.230 nan 0.000 0.431 86 E N -0.471 119.447 120.200 -0.470 0.000 2.150 86 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 86 E C 2.173 178.709 176.600 -0.106 0.000 0.985 86 E CA 1.203 57.459 56.400 -0.239 0.000 0.814 86 E CB -0.122 29.445 29.700 -0.222 0.000 0.752 86 E HN 0.627 nan 8.360 nan 0.000 0.466 87 E N -0.216 119.919 120.200 -0.109 0.000 2.107 87 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 87 E C 2.008 178.732 176.600 0.208 0.000 0.982 87 E CA 0.677 57.128 56.400 0.084 0.000 0.809 87 E CB -0.023 29.745 29.700 0.113 0.000 0.756 87 E HN 0.219 nan 8.360 nan 0.000 0.459 88 L N 0.967 122.166 121.223 -0.040 0.000 2.056 88 L HA -0.140 4.199 4.340 -0.001 0.000 0.207 88 L C 2.251 179.180 176.870 0.098 0.000 1.078 88 L CA 1.374 56.184 54.840 -0.052 0.000 0.749 88 L CB -0.294 41.623 42.059 -0.238 0.000 0.901 88 L HN 0.177 nan 8.230 nan 0.000 0.433 89 L N -1.993 119.252 121.223 0.037 0.000 2.131 89 L HA -0.238 4.101 4.340 -0.001 0.000 0.210 89 L C 2.345 179.352 176.870 0.228 0.000 1.092 89 L CA 1.550 56.460 54.840 0.117 0.000 0.759 89 L CB -0.738 41.362 42.059 0.068 0.000 0.903 89 L HN 0.517 nan 8.230 nan 0.000 0.435 90 W N 0.277 121.613 121.300 0.060 0.000 2.381 90 W HA -0.204 4.456 4.660 -0.001 0.000 0.301 90 W C 2.233 178.803 176.519 0.085 0.000 1.205 90 W CA 1.186 58.567 57.345 0.060 0.000 1.285 90 W CB -0.336 29.134 29.460 0.017 0.000 1.133 90 W HN -0.045 nan 8.180 nan 0.000 0.521 91 F N 0.433 120.378 119.950 -0.009 0.000 2.102 91 F HA -0.199 4.328 4.527 -0.001 0.000 0.298 91 F C 2.351 178.120 175.800 -0.051 0.000 1.105 91 F CA 2.046 59.900 58.000 -0.244 0.000 1.239 91 F CB -0.866 37.874 39.000 -0.434 0.000 0.991 91 F HN -0.226 nan 8.300 nan 0.000 0.474 92 I N -0.039 120.740 120.570 0.349 0.000 2.264 92 I HA -0.355 3.814 4.170 -0.001 0.000 0.248 92 I C 2.391 178.624 176.117 0.194 0.000 1.111 92 I CA 1.511 63.022 61.300 0.351 0.000 1.382 92 I CB -0.433 37.746 38.000 0.297 0.000 1.060 92 I HN 0.075 nan 8.210 nan 0.000 0.418 93 K N 1.124 121.592 120.400 0.113 0.000 2.439 93 K HA -0.070 4.249 4.320 -0.001 0.000 0.197 93 K C 1.139 177.750 176.600 0.018 0.000 1.041 93 K CA 0.903 57.229 56.287 0.066 0.000 0.970 93 K CB -0.030 32.503 32.500 0.055 0.000 0.773 93 K HN 0.436 nan 8.250 nan 0.000 0.479 94 G N 1.177 109.941 108.800 -0.059 0.000 2.182 94 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.248 94 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.248 94 G C -0.134 174.688 174.900 -0.129 0.000 1.042 94 G CA 0.525 45.591 45.100 -0.058 0.000 0.775 94 G HN 0.372 nan 8.290 nan 0.000 0.501 95 S N -0.733 114.669 115.700 -0.497 0.000 2.584 95 S HA 0.645 5.114 4.470 -0.001 0.000 0.273 95 S C 1.510 175.810 174.600 -0.500 0.000 1.311 95 S CA 0.918 58.820 58.200 -0.497 0.000 1.034 95 S CB 0.864 63.656 63.200 -0.679 0.000 0.939 95 S HN 1.104 nan 8.310 nan 0.000 0.513 96 T N 0.704 115.215 114.554 -0.071 0.000 3.043 96 T HA 0.274 4.623 4.350 -0.001 0.000 0.272 96 T C 0.162 175.003 174.700 0.234 0.000 0.990 96 T CA -0.377 61.766 62.100 0.071 0.000 0.897 96 T CB -0.695 68.215 68.868 0.069 0.000 1.111 96 T HN 0.586 nan 8.240 nan 0.000 0.529 97 N N 1.110 119.981 118.700 0.286 0.000 2.521 97 N HA 0.504 5.244 4.740 -0.001 0.000 0.236 97 N C 1.491 177.266 175.510 0.440 0.000 1.067 97 N CA -0.102 53.132 53.050 0.307 0.000 0.939 97 N CB 0.589 39.219 38.487 0.238 0.000 1.201 97 N HN 0.298 nan 8.380 nan 0.000 0.511 98 A N 3.577 126.595 122.820 0.330 0.000 1.978 98 A HA -0.205 4.114 4.320 -0.001 0.000 0.220 98 A C 2.078 179.673 177.584 0.017 0.000 1.170 98 A CA 1.342 53.479 52.037 0.167 0.000 0.636 98 A CB -0.248 18.821 19.000 0.115 0.000 0.810 98 A HN 0.705 nan 8.150 nan 0.000 0.448 99 K N 0.359 120.801 120.400 0.070 0.000 2.209 99 K HA -0.125 4.195 4.320 -0.001 0.000 0.204 99 K C 1.351 177.973 176.600 0.037 0.000 1.048 99 K CA 1.428 57.736 56.287 0.034 0.000 0.940 99 K CB -0.166 32.364 32.500 0.049 0.000 0.729 99 K HN 0.642 nan 8.250 nan 0.000 0.451 100 E N -0.137 120.134 120.200 0.118 0.000 2.485 100 E HA -0.041 4.309 4.350 -0.001 0.000 0.194 100 E C -0.268 176.319 176.600 -0.021 0.000 1.098 100 E CA -0.039 56.451 56.400 0.151 0.000 0.878 100 E CB 0.092 30.006 29.700 0.358 0.000 0.939 100 E HN 0.096 nan 8.360 nan 0.000 0.503 116 D N 0.112 120.594 120.400 0.136 0.000 2.379 116 D HA 0.027 4.667 4.640 -0.001 0.000 0.218 116 D C 1.465 177.820 176.300 0.091 0.000 1.006 116 D CA 0.368 54.420 54.000 0.087 0.000 0.893 116 D CB 0.117 40.973 40.800 0.093 0.000 1.019 116 D HN 0.305 nan 8.370 nan 0.000 0.503 117 F N 0.494 120.443 119.950 -0.001 0.000 2.333 117 F HA -0.095 4.432 4.527 -0.001 0.000 0.300 117 F C 1.413 177.196 175.800 -0.028 0.000 1.083 117 F CA 0.622 58.608 58.000 -0.024 0.000 1.395 117 F CB -0.182 38.789 39.000 -0.048 0.000 1.056 117 F HN -0.144 nan 8.300 nan 0.000 0.529 118 L N 1.368 122.185 121.223 -0.677 0.000 2.131 118 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 118 L C 1.781 178.471 176.870 -0.299 0.000 1.092 118 L CA 1.413 55.876 54.840 -0.629 0.000 0.759 118 L CB -1.622 40.201 42.059 -0.393 0.000 0.903 118 L HN 0.176 nan 8.230 nan 0.000 0.435 119 D N -0.751 119.547 120.400 -0.171 0.000 2.315 119 D HA -0.127 4.513 4.640 -0.001 0.000 0.211 119 D C 1.860 178.117 176.300 -0.073 0.000 0.977 119 D CA 1.086 55.034 54.000 -0.086 0.000 0.894 119 D CB 0.146 40.923 40.800 -0.040 0.000 0.910 119 D HN 0.284 nan 8.370 nan 0.000 0.490 120 S N -0.645 114.997 115.700 -0.095 0.000 2.540 120 S HA 0.119 4.588 4.470 -0.001 0.000 0.218 120 S C 0.440 174.995 174.600 -0.075 0.000 0.977 120 S CA -0.488 57.678 58.200 -0.058 0.000 0.918 120 S CB 0.902 64.089 63.200 -0.021 0.000 0.806 120 S HN 0.020 nan 8.310 nan 0.000 0.496 121 L N 2.580 123.730 121.223 -0.122 0.000 2.350 121 L HA 0.543 4.883 4.340 -0.001 0.000 0.275 121 L C 1.159 178.005 176.870 -0.039 0.000 1.099 121 L CA -0.354 54.424 54.840 -0.103 0.000 0.808 121 L CB -0.142 41.815 42.059 -0.170 0.000 1.149 121 L HN 0.214 nan 8.230 nan 0.000 0.442 122 G N 1.300 110.095 108.800 -0.009 0.000 2.699 122 G HA2 0.044 4.003 3.960 -0.001 0.000 0.246 122 G HA3 0.044 4.003 3.960 -0.001 0.000 0.246 122 G C 0.583 175.537 174.900 0.090 0.000 1.219 122 G CA -0.210 44.916 45.100 0.043 0.000 0.866 122 G HN 0.600 nan 8.290 nan 0.000 0.572 123 F N 0.735 120.664 119.950 -0.034 0.000 2.084 123 F HA -0.081 4.446 4.527 -0.001 0.000 0.296 123 F C 2.792 178.577 175.800 -0.024 0.000 1.111 123 F CA 2.099 60.080 58.000 -0.031 0.000 1.224 123 F CB -0.530 38.455 39.000 -0.024 0.000 0.991 123 F HN 0.344 nan 8.300 nan 0.000 0.471 124 S N -0.194 115.388 115.700 -0.196 0.000 2.356 124 S HA -0.218 4.251 4.470 -0.001 0.000 0.223 124 S C 2.089 176.568 174.600 -0.200 0.000 1.032 124 S CA 2.158 60.172 58.200 -0.310 0.000 1.005 124 S CB -0.923 62.196 63.200 -0.136 0.000 0.867 124 S HN 0.695 nan 8.310 nan 0.000 0.449 125 T N 1.864 116.362 114.554 -0.094 0.000 2.857 125 T HA -0.105 4.245 4.350 -0.001 0.000 0.266 125 T C 1.628 176.295 174.700 -0.055 0.000 1.048 125 T CA 1.099 63.168 62.100 -0.050 0.000 1.139 125 T CB -0.390 68.474 68.868 -0.007 0.000 0.874 125 T HN 0.542 nan 8.240 nan 0.000 0.455 126 R N 1.313 121.773 120.500 -0.067 0.000 2.307 126 R HA 0.260 4.599 4.340 -0.001 0.000 0.199 126 R C 2.036 178.295 176.300 -0.068 0.000 1.000 126 R CA 0.349 56.411 56.100 -0.063 0.000 1.023 126 R CB -0.352 29.902 30.300 -0.076 0.000 0.908 126 R HN 0.269 nan 8.270 nan 0.000 0.473 127 E N 2.424 122.551 120.200 -0.121 0.000 2.007 127 E HA -0.224 4.125 4.350 -0.001 0.000 0.194 127 E C 1.645 178.199 176.600 -0.077 0.000 0.999 127 E CA 1.957 58.276 56.400 -0.134 0.000 0.811 127 E CB -0.229 29.322 29.700 -0.248 0.000 0.762 127 E HN 0.753 nan 8.360 nan 0.000 0.450 128 E N -0.163 119.993 120.200 -0.073 0.000 2.515 128 E HA -0.005 4.344 4.350 -0.001 0.000 0.201 128 E C 0.870 177.472 176.600 0.004 0.000 1.071 128 E CA 0.703 57.082 56.400 -0.035 0.000 0.880 128 E CB -0.119 29.560 29.700 -0.035 0.000 0.828 128 E HN 0.306 nan 8.360 nan 0.000 0.540 129 G N 1.617 110.423 108.800 0.009 0.000 2.141 129 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.231 129 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.231 129 G C -0.342 174.610 174.900 0.086 0.000 0.984 129 G CA 0.077 45.205 45.100 0.047 0.000 0.660 129 G HN 0.407 nan 8.290 nan 0.000 0.525 130 D N 0.558 120.996 120.400 0.064 0.000 2.338 130 D HA 0.354 4.993 4.640 -0.001 0.000 0.255 130 D C 1.737 178.072 176.300 0.059 0.000 1.237 130 D CA -0.285 53.769 54.000 0.091 0.000 0.883 130 D CB 0.449 41.304 40.800 0.091 0.000 1.087 130 D HN 0.244 nan 8.370 nan 0.000 0.485 131 L N 3.057 124.336 121.223 0.094 0.000 2.558 131 L HA 0.233 4.572 4.340 -0.001 0.000 0.225 131 L C 1.543 178.401 176.870 -0.020 0.000 1.128 131 L CA 0.227 55.143 54.840 0.126 0.000 0.868 131 L CB -0.578 41.668 42.059 0.312 0.000 1.006 131 L HN 0.627 nan 8.230 nan 0.000 0.454 132 G N 0.989 109.611 108.800 -0.296 0.000 2.725 132 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.220 132 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.220 132 G C -2.717 171.460 174.900 -1.204 0.000 1.357 132 G CA -0.788 43.801 45.100 -0.853 0.000 0.866 132 G HN 0.016 nan 8.290 nan 0.000 0.548 133 P HA 0.442 nan 4.420 nan 0.000 0.252 133 P C 0.063 177.050 177.300 -0.521 0.000 1.727 133 P CA 0.515 62.910 63.100 -1.174 0.000 1.134 133 P CB 0.192 31.342 31.700 -0.916 0.000 1.876 134 V N 0.438 120.104 119.914 -0.415 0.000 3.114 134 V HA 0.599 4.718 4.120 -0.001 0.000 0.308 134 V C -0.173 175.717 176.094 -0.340 0.000 1.168 134 V CA -0.939 61.090 62.300 -0.452 0.000 1.015 134 V CB 1.515 32.887 31.823 -0.751 0.000 1.050 134 V HN 0.323 nan 8.190 nan 0.000 0.433 135 Y N 1.850 122.019 120.300 -0.218 0.000 2.887 135 Y HA -0.280 4.269 4.550 -0.001 0.000 0.467 135 Y C 2.135 177.705 175.900 -0.549 0.000 1.191 135 Y CA 1.891 59.687 58.100 -0.507 0.000 2.537 135 Y CB -2.202 35.704 38.460 -0.922 0.000 1.225 135 Y HN 1.134 nan 8.280 nan 0.000 0.630 136 G N -0.484 107.823 108.800 -0.822 0.000 2.535 136 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.218 136 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.218 136 G C 1.292 176.154 174.900 -0.063 0.000 1.122 136 G CA 0.925 45.779 45.100 -0.410 0.000 0.769 136 G HN 0.510 nan 8.290 nan 0.000 0.549 137 F N 0.841 120.682 119.950 -0.181 0.000 2.161 137 F HA -0.111 4.416 4.527 -0.001 0.000 0.300 137 F C 2.801 178.637 175.800 0.061 0.000 1.089 137 F CA 1.781 59.753 58.000 -0.048 0.000 1.282 137 F CB 0.163 39.081 39.000 -0.136 0.000 1.010 137 F HN 0.171 nan 8.300 nan 0.000 0.485 138 Q N -1.046 118.863 119.800 0.182 0.000 2.172 138 Q HA -0.160 4.179 4.340 -0.001 0.000 0.200 138 Q C 1.850 178.156 176.000 0.510 0.000 0.964 138 Q CA 1.659 57.674 55.803 0.352 0.000 0.855 138 Q CB -0.479 28.607 28.738 0.579 0.000 0.918 138 Q HN 0.486 nan 8.270 nan 0.000 0.444 139 W N 0.448 121.886 121.300 0.230 0.000 2.363 139 W HA -0.081 4.579 4.660 -0.001 0.000 0.296 139 W C 1.647 178.172 176.519 0.010 0.000 1.212 139 W CA 0.952 58.404 57.345 0.179 0.000 1.260 139 W CB -0.049 29.540 29.460 0.214 0.000 1.131 139 W HN 0.106 nan 8.180 nan 0.000 0.530 140 R N -1.800 118.736 120.500 0.061 0.000 2.279 140 R HA 0.094 4.434 4.340 -0.001 0.000 0.195 140 R C 0.140 175.999 176.300 -0.736 0.000 0.905 140 R CA 0.705 56.603 56.100 -0.336 0.000 1.044 140 R CB -0.480 29.546 30.300 -0.456 0.000 1.056 140 R HN 0.265 nan 8.270 nan 0.000 0.535 141 H N -0.714 118.151 119.070 -0.342 0.000 2.901 141 H HA 0.149 4.704 4.556 -0.001 0.000 0.227 141 H C -0.915 174.119 175.328 -0.490 0.000 1.390 141 H CA -0.811 54.913 56.048 -0.541 0.000 1.120 141 H CB -0.441 28.703 29.762 -1.030 0.000 2.131 141 H HN -0.056 nan 8.280 nan 0.000 0.549 142 F N 1.994 121.841 119.950 -0.172 0.000 2.557 142 F HA 0.291 4.817 4.527 -0.001 0.000 0.384 142 F C 1.392 177.161 175.800 -0.052 0.000 1.057 142 F CA 1.916 59.862 58.000 -0.090 0.000 1.169 142 F CB 0.355 39.354 39.000 -0.001 0.000 1.070 142 F HN 0.616 nan 8.300 nan 0.000 0.554 143 G N 3.510 111.877 108.800 -0.721 0.000 2.217 143 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.246 143 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.246 143 G C 0.312 175.155 174.900 -0.095 0.000 0.990 143 G CA -0.164 44.680 45.100 -0.426 0.000 0.627 143 G HN 1.326 nan 8.290 nan 0.000 0.522 144 A N 1.305 124.123 122.820 -0.004 0.000 2.546 144 A HA 0.481 4.801 4.320 -0.001 0.000 0.243 144 A C 1.001 178.705 177.584 0.200 0.000 1.063 144 A CA 0.729 52.842 52.037 0.126 0.000 0.757 144 A CB 0.175 19.266 19.000 0.153 0.000 0.991 144 A HN 1.191 nan 8.150 nan 0.000 0.503 145 E N 2.720 123.014 120.200 0.157 0.000 2.729 145 E HA -0.125 4.224 4.350 -0.001 0.000 0.246 145 E C -0.687 176.060 176.600 0.245 0.000 0.984 145 E CA 0.291 56.781 56.400 0.150 0.000 0.951 145 E CB -0.318 29.443 29.700 0.101 0.000 0.914 145 E HN 0.479 nan 8.360 nan 0.000 0.509 146 Y N 3.298 123.612 120.300 0.024 0.000 2.346 146 Y HA 0.153 4.702 4.550 -0.001 0.000 0.330 146 Y C 0.991 176.936 175.900 0.075 0.000 1.178 146 Y CA 0.121 58.196 58.100 -0.042 0.000 1.331 146 Y CB 0.767 39.033 38.460 -0.323 0.000 1.253 146 Y HN 0.458 nan 8.280 nan 0.000 0.529 147 R N 1.530 121.821 120.500 -0.348 0.000 2.081 147 R HA 0.218 4.557 4.340 -0.001 0.000 0.158 147 R C -0.665 175.401 176.300 -0.390 0.000 1.886 147 R CA 0.424 56.366 56.100 -0.264 0.000 1.479 147 R CB 0.028 30.209 30.300 -0.197 0.000 1.254 147 R HN 0.797 nan 8.270 nan 0.000 0.475 148 D N 0.264 120.398 120.400 -0.443 0.000 2.531 148 D HA 0.087 4.726 4.640 -0.001 0.000 0.244 148 D C 0.598 176.770 176.300 -0.215 0.000 1.090 148 D CA -0.532 53.311 54.000 -0.261 0.000 0.989 148 D CB 1.573 42.327 40.800 -0.076 0.000 1.433 148 D HN 0.210 nan 8.370 nan 0.000 0.492 149 M N -0.829 118.805 119.600 0.057 0.000 2.539 149 M HA -0.032 4.447 4.480 -0.001 0.000 0.261 149 M C 0.432 176.790 176.300 0.097 0.000 1.069 149 M CA 1.234 56.627 55.300 0.153 0.000 1.081 149 M CB -0.279 32.435 32.600 0.190 0.000 1.412 149 M HN 0.242 nan 8.290 nan 0.000 0.482 150 E N 0.675 120.886 120.200 0.018 0.000 2.498 150 E HA 0.242 4.591 4.350 -0.001 0.000 0.203 150 E C 0.012 176.558 176.600 -0.089 0.000 1.013 150 E CA -0.063 56.333 56.400 -0.007 0.000 0.927 150 E CB 0.216 29.909 29.700 -0.012 0.000 1.012 150 E HN 0.418 nan 8.360 nan 0.000 0.482 151 S N 1.828 117.412 115.700 -0.193 0.000 2.596 151 S HA 0.066 4.535 4.470 -0.001 0.000 0.260 151 S C 0.090 174.384 174.600 -0.510 0.000 1.336 151 S CA -0.229 57.706 58.200 -0.441 0.000 0.993 151 S CB 0.629 63.349 63.200 -0.800 0.000 0.923 151 S HN 0.121 nan 8.310 nan 0.000 0.567 152 D N 0.092 120.160 120.400 -0.553 0.000 2.454 152 D HA 0.252 4.891 4.640 -0.001 0.000 0.225 152 D C -0.778 175.246 176.300 -0.461 0.000 1.081 152 D CA -0.381 53.405 54.000 -0.358 0.000 0.864 152 D CB 0.084 40.766 40.800 -0.197 0.000 1.040 152 D HN 0.484 nan 8.370 nan 0.000 0.517 153 Y N 1.138 121.334 120.300 -0.173 0.000 2.493 153 Y HA 0.189 4.739 4.550 -0.001 0.000 0.275 153 Y C 1.171 176.985 175.900 -0.144 0.000 1.183 153 Y CA -0.503 57.423 58.100 -0.291 0.000 1.258 153 Y CB 0.149 38.183 38.460 -0.710 0.000 1.108 153 Y HN 0.178 nan 8.280 nan 0.000 0.521 154 S N 0.855 116.608 115.700 0.088 0.000 2.702 154 S HA 0.139 4.608 4.470 -0.001 0.000 0.314 154 S C 1.475 176.146 174.600 0.119 0.000 1.244 154 S CA 1.071 59.353 58.200 0.137 0.000 1.058 154 S CB -0.026 63.219 63.200 0.076 0.000 0.783 154 S HN 0.883 nan 8.310 nan 0.000 0.503 155 G N 2.716 111.601 108.800 0.143 0.000 2.189 155 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.267 155 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.267 155 G C -0.130 174.840 174.900 0.117 0.000 0.975 155 G CA 0.313 45.476 45.100 0.105 0.000 0.644 155 G HN 0.682 nan 8.290 nan 0.000 0.537 156 Q N -0.029 119.870 119.800 0.165 0.000 2.278 156 Q HA 0.540 4.879 4.340 -0.001 0.000 0.257 156 Q C 0.765 176.865 176.000 0.167 0.000 0.928 156 Q CA 0.440 56.335 55.803 0.153 0.000 0.932 156 Q CB 1.535 30.375 28.738 0.169 0.000 1.221 156 Q HN 1.570 nan 8.270 nan 0.000 0.434 157 G N 0.398 109.268 108.800 0.116 0.000 2.760 157 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.246 157 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.246 157 G C -0.753 174.211 174.900 0.106 0.000 1.359 157 G CA -0.831 44.328 45.100 0.100 0.000 0.861 157 G HN 0.508 nan 8.290 nan 0.000 0.541 158 V N 1.108 121.105 119.914 0.140 0.000 2.455 158 V HA 0.340 4.459 4.120 -0.001 0.000 0.273 158 V C 0.498 176.634 176.094 0.071 0.000 1.045 158 V CA 0.286 62.657 62.300 0.117 0.000 0.976 158 V CB 1.565 33.478 31.823 0.150 0.000 0.993 158 V HN 0.737 nan 8.190 nan 0.000 0.475 159 D N 4.377 124.788 120.400 0.018 0.000 2.483 159 D HA 0.139 4.778 4.640 -0.001 0.000 0.220 159 D C 1.242 177.545 176.300 0.005 0.000 1.173 159 D CA 0.086 54.068 54.000 -0.029 0.000 0.964 159 D CB 0.867 41.634 40.800 -0.055 0.000 1.046 159 D HN 0.609 nan 8.370 nan 0.000 0.517 160 Q N 1.512 121.338 119.800 0.043 0.000 2.077 160 Q HA -0.216 4.123 4.340 -0.001 0.000 0.206 160 Q C 1.759 177.731 176.000 -0.047 0.000 0.989 160 Q CA 1.173 56.990 55.803 0.024 0.000 0.853 160 Q CB 0.097 28.880 28.738 0.075 0.000 0.907 160 Q HN 0.461 nan 8.270 nan 0.000 0.418 161 L N 0.884 122.064 121.223 -0.071 0.000 1.961 161 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 161 L C 2.425 179.240 176.870 -0.092 0.000 1.072 161 L CA 2.041 56.801 54.840 -0.132 0.000 0.749 161 L CB -0.645 41.343 42.059 -0.119 0.000 0.889 161 L HN 0.123 nan 8.230 nan 0.000 0.432 162 Q N -0.181 119.589 119.800 -0.050 0.000 2.197 162 Q HA -0.275 4.065 4.340 -0.001 0.000 0.207 162 Q C 2.415 178.390 176.000 -0.042 0.000 0.984 162 Q CA 2.060 57.839 55.803 -0.039 0.000 0.869 162 Q CB -0.342 28.383 28.738 -0.021 0.000 0.906 162 Q HN 0.519 nan 8.270 nan 0.000 0.426 163 R N -1.189 119.289 120.500 -0.035 0.000 2.075 163 R HA -0.087 4.252 4.340 -0.001 0.000 0.232 163 R C 2.038 178.314 176.300 -0.040 0.000 1.126 163 R CA 1.353 57.437 56.100 -0.026 0.000 0.963 163 R CB -0.341 29.954 30.300 -0.008 0.000 0.858 163 R HN 0.196 nan 8.270 nan 0.000 0.435 164 V N 1.173 121.049 119.914 -0.064 0.000 2.252 164 V HA -0.296 3.823 4.120 -0.001 0.000 0.249 164 V C 2.292 178.303 176.094 -0.139 0.000 1.056 164 V CA 2.194 64.433 62.300 -0.100 0.000 1.022 164 V CB -0.326 31.394 31.823 -0.172 0.000 0.641 164 V HN 0.361 nan 8.190 nan 0.000 0.445 165 I N -0.220 120.265 120.570 -0.142 0.000 2.315 165 I HA -0.211 3.958 4.170 -0.001 0.000 0.248 165 I C 2.197 178.269 176.117 -0.075 0.000 1.117 165 I CA 1.497 62.724 61.300 -0.122 0.000 1.404 165 I CB -0.466 37.481 38.000 -0.088 0.000 1.071 165 I HN 0.319 nan 8.210 nan 0.000 0.419 166 D N 0.328 120.695 120.400 -0.055 0.000 2.144 166 D HA -0.131 4.508 4.640 -0.001 0.000 0.200 166 D C 2.252 178.530 176.300 -0.036 0.000 0.978 166 D CA 1.478 55.456 54.000 -0.037 0.000 0.833 166 D CB -0.289 40.496 40.800 -0.026 0.000 0.961 166 D HN 0.255 nan 8.370 nan 0.000 0.470 167 T N 0.906 115.438 114.554 -0.037 0.000 2.821 167 T HA -0.026 4.323 4.350 -0.001 0.000 0.267 167 T C 2.221 176.899 174.700 -0.036 0.000 1.046 167 T CA 0.305 62.387 62.100 -0.029 0.000 1.139 167 T CB -0.132 68.725 68.868 -0.018 0.000 0.871 167 T HN 0.142 nan 8.240 nan 0.000 0.454 168 I N 1.168 121.707 120.570 -0.052 0.000 2.145 168 I HA -0.276 3.893 4.170 -0.001 0.000 0.244 168 I C 2.389 178.477 176.117 -0.048 0.000 1.075 168 I CA 1.539 62.806 61.300 -0.056 0.000 1.332 168 I CB -0.301 37.647 38.000 -0.086 0.000 1.033 168 I HN 0.253 nan 8.210 nan 0.000 0.410 169 K N -0.268 120.105 120.400 -0.046 0.000 2.366 169 K HA -0.054 4.266 4.320 -0.001 0.000 0.198 169 K C 1.873 178.454 176.600 -0.032 0.000 1.044 169 K CA 1.718 57.982 56.287 -0.038 0.000 0.973 169 K CB -0.117 32.361 32.500 -0.036 0.000 0.767 169 K HN 0.532 nan 8.250 nan 0.000 0.475 170 T N -2.623 111.914 114.554 -0.029 0.000 3.038 170 T HA 0.022 4.371 4.350 -0.001 0.000 0.244 170 T C 0.723 175.408 174.700 -0.025 0.000 1.016 170 T CA -0.063 62.023 62.100 -0.024 0.000 1.098 170 T CB 0.052 68.908 68.868 -0.019 0.000 0.954 170 T HN 0.057 nan 8.240 nan 0.000 0.469 171 N N 1.696 120.380 118.700 -0.028 0.000 2.707 171 N HA 0.258 4.998 4.740 -0.001 0.000 0.249 171 N C -2.511 172.975 175.510 -0.041 0.000 1.299 171 N CA -1.686 51.345 53.050 -0.031 0.000 0.769 171 N CB 1.910 40.383 38.487 -0.024 0.000 1.236 171 N HN -0.034 nan 8.380 nan 0.000 0.524 172 P HA -0.062 nan 4.420 nan 0.000 0.225 172 P C 0.162 177.401 177.300 -0.101 0.000 1.148 172 P CA 1.002 64.060 63.100 -0.069 0.000 0.779 172 P CB 0.338 31.995 31.700 -0.072 0.000 0.780 173 D N -0.915 119.431 120.400 -0.091 0.000 2.355 173 D HA -0.037 4.602 4.640 -0.001 0.000 0.218 173 D C 0.576 176.826 176.300 -0.083 0.000 1.004 173 D CA 0.431 54.363 54.000 -0.112 0.000 0.880 173 D CB -0.437 40.315 40.800 -0.079 0.000 0.911 173 D HN 0.186 nan 8.370 nan 0.000 0.528 174 D N 0.927 121.295 120.400 -0.052 0.000 2.533 174 D HA -0.043 4.597 4.640 -0.001 0.000 0.236 174 D C 0.767 177.065 176.300 -0.003 0.000 1.137 174 D CA 0.175 54.162 54.000 -0.021 0.000 0.867 174 D CB 0.724 41.519 40.800 -0.009 0.000 1.170 174 D HN -0.018 nan 8.370 nan 0.000 0.474 175 R N 2.379 122.886 120.500 0.012 0.000 2.356 175 R HA 0.122 4.461 4.340 -0.001 0.000 0.234 175 R C 0.888 177.211 176.300 0.039 0.000 0.929 175 R CA 0.187 56.310 56.100 0.038 0.000 1.084 175 R CB 0.499 30.818 30.300 0.033 0.000 1.105 175 R HN 0.211 nan 8.270 nan 0.000 0.515 176 R N 0.312 120.832 120.500 0.034 0.000 2.613 176 R HA 0.268 4.607 4.340 -0.001 0.000 0.361 176 R C -0.282 176.047 176.300 0.047 0.000 1.072 176 R CA -0.114 56.004 56.100 0.030 0.000 1.089 176 R CB 0.661 30.971 30.300 0.017 0.000 1.343 176 R HN 0.091 nan 8.270 nan 0.000 0.571 177 I N 2.426 123.044 120.570 0.081 0.000 2.213 177 I HA 0.174 4.343 4.170 -0.001 0.000 0.295 177 I C -0.248 175.979 176.117 0.183 0.000 1.172 177 I CA 0.373 61.749 61.300 0.126 0.000 1.443 177 I CB -0.139 37.958 38.000 0.161 0.000 1.491 177 I HN 0.011 nan 8.210 nan 0.000 0.652 178 I N 4.963 125.601 120.570 0.113 0.000 2.465 178 I HA 0.484 4.653 4.170 -0.001 0.000 0.291 178 I C -0.201 175.960 176.117 0.073 0.000 1.014 178 I CA -0.508 60.839 61.300 0.078 0.000 1.093 178 I CB 2.186 40.197 38.000 0.019 0.000 1.267 178 I HN 0.482 nan 8.210 nan 0.000 0.431 182 W N 1.798 123.293 121.300 0.325 0.000 2.689 182 W HA 0.359 5.018 4.660 -0.001 0.000 0.340 182 W C 0.044 176.661 176.519 0.164 0.000 1.060 182 W CA -0.760 56.734 57.345 0.248 0.000 1.218 182 W CB 1.873 31.451 29.460 0.197 0.000 1.410 182 W HN 0.837 nan 8.180 nan 0.000 0.528 183 N N 3.163 122.054 118.700 0.318 0.000 2.452 183 N HA 0.047 4.786 4.740 -0.001 0.000 0.266 183 N C -1.533 173.975 175.510 -0.003 0.000 1.175 183 N CA -1.049 52.069 53.050 0.113 0.000 0.945 183 N CB 1.493 40.035 38.487 0.092 0.000 1.063 183 N HN -0.014 nan 8.380 nan 0.000 0.472 184 P HA -0.186 nan 4.420 nan 0.000 0.216 184 P C 1.192 178.289 177.300 -0.339 0.000 1.150 184 P CA 1.233 63.968 63.100 -0.609 0.000 0.843 184 P CB 0.124 30.879 31.700 -1.574 0.000 0.787 185 R N 0.144 120.530 120.500 -0.190 0.000 2.170 185 R HA -0.166 4.174 4.340 -0.001 0.000 0.242 185 R C 1.173 177.511 176.300 0.063 0.000 1.145 185 R CA 1.830 57.959 56.100 0.048 0.000 0.984 185 R CB -0.606 29.752 30.300 0.098 0.000 0.869 185 R HN 0.123 nan 8.270 nan 0.000 0.455 186 D N 0.351 120.792 120.400 0.069 0.000 2.271 186 D HA -0.025 4.614 4.640 -0.001 0.000 0.206 186 D C 2.010 178.363 176.300 0.089 0.000 0.967 186 D CA 0.444 54.513 54.000 0.117 0.000 0.867 186 D CB 0.051 40.976 40.800 0.208 0.000 0.960 186 D HN 0.262 nan 8.370 nan 0.000 0.509 187 L N 1.449 122.691 121.223 0.031 0.000 1.990 187 L HA -0.142 4.198 4.340 -0.001 0.000 0.213 187 L C -0.420 176.429 176.870 -0.035 0.000 1.072 187 L CA 1.430 56.242 54.840 -0.047 0.000 0.755 187 L CB -1.828 40.149 42.059 -0.137 0.000 0.889 187 L HN 0.104 nan 8.230 nan 0.000 0.432 188 P HA -0.008 nan 4.420 nan 0.000 0.257 188 P C 1.474 178.784 177.300 0.017 0.000 1.325 188 P CA 0.500 63.594 63.100 -0.010 0.000 0.850 188 P CB 0.416 32.111 31.700 -0.009 0.000 1.324 189 L N -0.427 120.817 121.223 0.035 0.000 2.209 189 L HA 0.202 4.542 4.340 -0.001 0.000 0.207 189 L C 1.343 178.241 176.870 0.046 0.000 1.094 189 L CA 1.086 55.954 54.840 0.047 0.000 0.790 189 L CB -0.096 42.002 42.059 0.065 0.000 0.932 189 L HN 0.011 nan 8.230 nan 0.000 0.447 190 M N -3.397 116.233 119.600 0.051 0.000 2.773 190 M HA 0.610 5.089 4.480 -0.001 0.000 0.270 190 M C -0.922 175.409 176.300 0.052 0.000 1.238 190 M CA -0.866 54.466 55.300 0.053 0.000 0.832 190 M CB 1.278 33.918 32.600 0.067 0.000 1.672 190 M HN -0.278 nan 8.290 nan 0.000 0.480 191 A N 1.434 124.284 122.820 0.051 0.000 2.407 191 A HA 0.607 4.926 4.320 -0.001 0.000 0.248 191 A C 0.272 177.907 177.584 0.084 0.000 1.082 191 A CA -0.225 51.845 52.037 0.056 0.000 0.785 191 A CB 0.205 19.233 19.000 0.048 0.000 1.020 191 A HN 1.738 nan 8.150 nan 0.000 0.489 192 L N 1.100 122.384 121.223 0.102 0.000 3.895 192 L HA -0.091 4.248 4.340 -0.001 0.000 0.511 192 L C -2.078 174.907 176.870 0.191 0.000 1.222 192 L CA 0.464 55.392 54.840 0.148 0.000 0.739 192 L CB -1.286 40.847 42.059 0.123 0.000 1.425 192 L HN 0.650 nan 8.230 nan 0.000 0.817 193 P HA 0.328 nan 4.420 nan 0.000 0.280 193 P C -2.497 175.075 177.300 0.454 0.000 1.244 193 P CA -1.286 61.983 63.100 0.282 0.000 0.784 193 P CB 0.447 32.303 31.700 0.260 0.000 0.913 194 P HA 0.000 nan 4.420 nan 0.000 0.268 194 P C 0.460 177.865 177.300 0.175 0.000 1.204 194 P CA -0.190 63.053 63.100 0.239 0.000 0.768 194 P CB 0.317 32.103 31.700 0.144 0.000 0.842 195 C N 2.881 122.067 119.300 -0.191 0.000 2.745 195 C HA 0.080 4.539 4.460 -0.001 0.000 0.387 195 C C 2.029 176.874 174.990 -0.241 0.000 1.312 195 C CA -0.208 58.320 59.018 -0.816 0.000 2.204 195 C CB -0.918 26.202 27.740 -1.034 0.000 2.686 195 C HN 0.771 nan 8.230 nan 0.000 0.705 196 H N 1.107 120.045 119.070 -0.220 0.000 2.418 196 H HA 0.317 4.873 4.556 -0.001 0.000 0.300 196 H C 0.643 175.994 175.328 0.038 0.000 1.041 196 H CA 1.315 57.366 56.048 0.005 0.000 1.364 196 H CB 0.242 30.063 29.762 0.099 0.000 1.439 196 H HN 0.969 nan 8.280 nan 0.000 0.540 197 A N 1.316 124.044 122.820 -0.152 0.000 2.449 197 A HA 0.515 4.834 4.320 -0.001 0.000 0.302 197 A C -1.381 176.162 177.584 -0.068 0.000 1.048 197 A CA -0.739 51.238 52.037 -0.101 0.000 0.708 197 A CB 1.546 20.593 19.000 0.079 0.000 1.274 197 A HN 0.355 nan 8.150 nan 0.000 0.410 198 L N 0.528 121.723 121.223 -0.047 0.000 2.385 198 L HA 0.859 5.198 4.340 -0.001 0.000 0.273 198 L C -0.741 176.077 176.870 -0.086 0.000 0.990 198 L CA -0.498 54.302 54.840 -0.066 0.000 0.821 198 L CB 1.368 43.363 42.059 -0.106 0.000 1.279 198 L HN 0.707 nan 8.230 nan 0.000 0.412 199 C N 3.903 123.153 119.300 -0.084 0.000 2.298 199 C HA 0.622 5.081 4.460 -0.001 0.000 0.323 199 C C -0.221 174.633 174.990 -0.227 0.000 1.284 199 C CA -0.132 58.771 59.018 -0.191 0.000 1.577 199 C CB 0.869 28.580 27.740 -0.048 0.000 2.249 199 C HN 1.006 nan 8.230 nan 0.000 0.497 200 Q N 4.716 124.338 119.800 -0.296 0.000 2.322 200 Q HA 0.571 4.910 4.340 -0.001 0.000 0.265 200 Q C -1.439 174.379 176.000 -0.302 0.000 0.985 200 Q CA -0.389 55.304 55.803 -0.183 0.000 0.849 200 Q CB 0.936 29.621 28.738 -0.088 0.000 1.274 200 Q HN 0.750 nan 8.270 nan 0.000 0.449 201 F N 2.586 122.578 119.950 0.069 0.000 2.403 201 F HA 0.484 5.011 4.527 -0.001 0.000 0.326 201 F C -0.499 175.393 175.800 0.153 0.000 1.081 201 F CA -0.551 57.509 58.000 0.101 0.000 1.041 201 F CB 0.986 40.027 39.000 0.068 0.000 1.234 201 F HN 0.513 nan 8.300 nan 0.000 0.503 202 Y N 0.762 121.182 120.300 0.200 0.000 2.442 202 Y HA 0.661 5.210 4.550 -0.001 0.000 0.330 202 Y C -1.974 173.980 175.900 0.090 0.000 1.100 202 Y CA -1.008 57.149 58.100 0.096 0.000 1.034 202 Y CB 1.516 40.005 38.460 0.048 0.000 1.285 202 Y HN 0.372 nan 8.280 nan 0.000 0.440 203 V N 6.610 126.331 119.914 -0.321 0.000 2.656 203 V HA 0.844 4.963 4.120 -0.001 0.000 0.307 203 V C -1.235 174.638 176.094 -0.368 0.000 1.051 203 V CA -0.833 61.354 62.300 -0.187 0.000 0.893 203 V CB 1.657 33.418 31.823 -0.104 0.000 0.999 203 V HN 0.660 nan 8.190 nan 0.000 0.426 204 V N 3.965 123.794 119.914 -0.142 0.000 3.023 204 V HA 0.413 4.533 4.120 -0.001 0.000 0.294 204 V C -0.171 175.921 176.094 -0.005 0.000 1.324 204 V CA -0.638 61.606 62.300 -0.094 0.000 0.979 204 V CB 2.187 33.983 31.823 -0.046 0.000 1.093 204 V HN 1.040 nan 8.190 nan 0.000 0.434 205 N N 3.799 122.491 118.700 -0.012 0.000 2.716 205 N HA -0.212 4.527 4.740 -0.001 0.000 0.250 205 N C 0.513 176.022 175.510 -0.002 0.000 1.033 205 N CA 1.011 54.060 53.050 -0.001 0.000 0.727 205 N CB -0.691 37.806 38.487 0.016 0.000 0.950 205 N HN 1.749 nan 8.380 nan 0.000 0.541 206 S N -2.834 112.857 115.700 -0.014 0.000 3.533 206 S HA -0.317 4.152 4.470 -0.001 0.000 0.347 206 S C -0.283 174.316 174.600 -0.002 0.000 1.101 206 S CA 1.663 59.855 58.200 -0.014 0.000 1.009 206 S CB -1.399 61.791 63.200 -0.017 0.000 0.916 206 S HN 0.605 nan 8.310 nan 0.000 0.496 207 E N -0.179 120.031 120.200 0.018 0.000 2.222 207 E HA 0.643 4.992 4.350 -0.001 0.000 0.267 207 E C -0.696 175.947 176.600 0.071 0.000 0.884 207 E CA -1.059 55.364 56.400 0.038 0.000 0.764 207 E CB 1.589 31.324 29.700 0.058 0.000 1.169 207 E HN 0.306 nan 8.360 nan 0.000 0.413 208 L N 2.106 123.374 121.223 0.074 0.000 2.264 208 L HA 0.346 4.685 4.340 -0.001 0.000 0.289 208 L C -0.807 176.180 176.870 0.195 0.000 1.044 208 L CA 0.229 55.151 54.840 0.137 0.000 0.807 208 L CB 1.186 43.305 42.059 0.101 0.000 1.192 208 L HN 0.354 nan 8.230 nan 0.000 0.425 209 S N 3.338 119.202 115.700 0.273 0.000 2.648 209 S HA 0.669 5.138 4.470 -0.001 0.000 0.305 209 S C -1.340 173.410 174.600 0.250 0.000 1.094 209 S CA -0.608 57.734 58.200 0.235 0.000 0.983 209 S CB 1.677 64.969 63.200 0.154 0.000 1.101 209 S HN 0.804 nan 8.310 nan 0.000 0.514 210 C N 2.237 121.622 119.300 0.140 0.000 2.481 210 C HA 0.662 5.121 4.460 -0.001 0.000 0.324 210 C C -0.896 174.017 174.990 -0.128 0.000 1.170 210 C CA -0.355 58.624 59.018 -0.065 0.000 1.361 210 C CB 0.649 28.424 27.740 0.057 0.000 1.977 210 C HN 0.959 nan 8.230 nan 0.000 0.459 211 Q N 3.975 123.623 119.800 -0.253 0.000 2.322 211 Q HA 0.657 4.997 4.340 -0.001 0.000 0.265 211 Q C -1.484 174.360 176.000 -0.260 0.000 0.985 211 Q CA -0.649 54.982 55.803 -0.287 0.000 0.849 211 Q CB 1.609 30.215 28.738 -0.219 0.000 1.274 211 Q HN 0.800 nan 8.270 nan 0.000 0.449 212 L N 5.395 126.459 121.223 -0.265 0.000 2.280 212 L HA 0.394 4.734 4.340 -0.001 0.000 0.287 212 L C -1.925 174.888 176.870 -0.094 0.000 1.023 212 L CA -0.446 54.251 54.840 -0.239 0.000 0.819 212 L CB 0.872 42.773 42.059 -0.262 0.000 1.212 212 L HN 0.659 nan 8.230 nan 0.000 0.420 213 Y N 4.496 124.688 120.300 -0.180 0.000 2.335 213 Y HA 0.518 5.068 4.550 -0.001 0.000 0.339 213 Y C -0.453 175.356 175.900 -0.151 0.000 0.987 213 Y CA -0.202 57.813 58.100 -0.141 0.000 1.140 213 Y CB 0.896 39.267 38.460 -0.147 0.000 1.173 213 Y HN 0.655 nan 8.280 nan 0.000 0.486 214 Q N 6.100 125.657 119.800 -0.405 0.000 2.316 214 Q HA 0.276 4.615 4.340 -0.001 0.000 0.264 214 Q C 0.832 176.571 176.000 -0.435 0.000 0.987 214 Q CA -0.872 54.728 55.803 -0.337 0.000 0.852 214 Q CB 1.918 30.551 28.738 -0.175 0.000 1.287 214 Q HN 0.887 nan 8.270 nan 0.000 0.448 215 R N 0.246 120.606 120.500 -0.233 0.000 2.193 215 R HA -0.037 4.302 4.340 -0.001 0.000 0.229 215 R C 0.183 176.514 176.300 0.051 0.000 1.110 215 R CA 1.086 57.188 56.100 0.002 0.000 0.988 215 R CB 0.142 30.505 30.300 0.104 0.000 0.871 215 R HN 0.454 nan 8.270 nan 0.000 0.458 216 S N -1.330 114.403 115.700 0.055 0.000 2.537 216 S HA 0.657 5.126 4.470 -0.001 0.000 0.270 216 S C -0.669 174.058 174.600 0.212 0.000 1.142 216 S CA -0.471 57.856 58.200 0.212 0.000 0.870 216 S CB 2.155 65.551 63.200 0.326 0.000 1.112 216 S HN 0.284 nan 8.310 nan 0.000 0.466 217 G N 0.713 109.594 108.800 0.136 0.000 2.744 217 G HA2 0.491 4.451 3.960 -0.001 0.000 0.286 217 G HA3 0.491 4.451 3.960 -0.001 0.000 0.286 217 G C -1.657 173.036 174.900 -0.346 0.000 1.497 217 G CA -0.583 44.521 45.100 0.006 0.000 1.070 217 G HN 0.729 nan 8.290 nan 0.000 0.539 218 D N 3.479 123.778 120.400 -0.169 0.000 2.352 218 D HA 0.113 4.753 4.640 -0.001 0.000 0.245 218 D C 1.552 177.854 176.300 0.003 0.000 1.224 218 D CA -0.529 53.352 54.000 -0.197 0.000 0.879 218 D CB 0.801 41.764 40.800 0.271 0.000 1.057 218 D HN 0.124 nan 8.370 nan 0.000 0.491 219 M N 2.816 122.387 119.600 -0.050 0.000 2.229 219 M HA 0.019 4.499 4.480 -0.001 0.000 0.264 219 M C 1.938 178.400 176.300 0.269 0.000 1.063 219 M CA 0.864 56.238 55.300 0.123 0.000 1.114 219 M CB -0.921 31.695 32.600 0.026 0.000 1.387 219 M HN 0.519 nan 8.290 nan 0.000 0.420 220 G N -0.314 108.643 108.800 0.262 0.000 2.394 220 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.214 220 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.214 220 G C 1.657 176.658 174.900 0.169 0.000 1.176 220 G CA 0.355 45.598 45.100 0.238 0.000 0.786 220 G HN 0.362 nan 8.290 nan 0.000 0.533 221 L N -0.716 120.620 121.223 0.188 0.000 2.453 221 L HA 0.288 4.627 4.340 -0.001 0.000 0.190 221 L C 2.991 179.957 176.870 0.159 0.000 1.093 221 L CA 0.808 55.728 54.840 0.134 0.000 0.834 221 L CB -0.137 41.996 42.059 0.123 0.000 1.090 221 L HN 0.283 nan 8.230 nan 0.000 0.489 222 G N -0.514 108.394 108.800 0.179 0.000 2.394 222 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.214 222 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.214 222 G C 1.511 176.560 174.900 0.248 0.000 1.176 222 G CA 0.846 46.058 45.100 0.186 0.000 0.786 222 G HN 0.129 nan 8.290 nan 0.000 0.533 223 V N 2.252 122.319 119.914 0.254 0.000 2.231 223 V HA -0.146 3.973 4.120 -0.001 0.000 0.248 223 V C 0.386 176.585 176.094 0.176 0.000 1.054 223 V CA 2.484 64.970 62.300 0.311 0.000 1.015 223 V CB -1.201 30.838 31.823 0.360 0.000 0.638 223 V HN 0.288 nan 8.190 nan 0.000 0.444 224 P HA -0.189 nan 4.420 nan 0.000 0.218 224 P C 1.649 178.955 177.300 0.009 0.000 1.148 224 P CA 1.593 64.648 63.100 -0.076 0.000 0.822 224 P CB -0.114 31.530 31.700 -0.093 0.000 0.784 225 F N 0.127 120.064 119.950 -0.023 0.000 2.187 225 F HA -0.062 4.464 4.527 -0.001 0.000 0.295 225 F C 1.829 177.591 175.800 -0.064 0.000 1.091 225 F CA 1.380 59.363 58.000 -0.027 0.000 1.308 225 F CB -0.623 38.381 39.000 0.006 0.000 1.030 225 F HN -0.174 nan 8.300 nan 0.000 0.487 226 N N 0.505 119.330 118.700 0.209 0.000 2.188 226 N HA -0.157 4.583 4.740 -0.001 0.000 0.184 226 N C 1.920 177.338 175.510 -0.153 0.000 1.018 226 N CA 1.576 54.690 53.050 0.107 0.000 0.858 226 N CB -0.151 38.439 38.487 0.171 0.000 0.989 226 N HN 0.264 nan 8.380 nan 0.000 0.426 227 I N 0.785 121.203 120.570 -0.254 0.000 2.151 227 I HA -0.307 3.862 4.170 -0.001 0.000 0.243 227 I C 2.283 178.011 176.117 -0.648 0.000 1.080 227 I CA 1.154 62.163 61.300 -0.486 0.000 1.339 227 I CB -0.316 37.436 38.000 -0.414 0.000 1.039 227 I HN 0.202 nan 8.210 nan 0.000 0.409 228 A N -0.807 121.745 122.820 -0.446 0.000 2.014 228 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 228 A C 2.433 179.865 177.584 -0.254 0.000 1.163 228 A CA 1.873 53.708 52.037 -0.337 0.000 0.652 228 A CB -0.492 18.424 19.000 -0.139 0.000 0.808 228 A HN 0.412 nan 8.150 nan 0.000 0.449 229 S N -1.782 113.693 115.700 -0.375 0.000 2.348 229 S HA -0.087 4.382 4.470 -0.001 0.000 0.219 229 S C 1.858 176.215 174.600 -0.405 0.000 1.033 229 S CA 1.084 59.043 58.200 -0.401 0.000 0.974 229 S CB -0.481 62.495 63.200 -0.374 0.000 0.868 229 S HN 0.583 nan 8.310 nan 0.000 0.459 230 Y N 1.632 121.693 120.300 -0.398 0.000 2.373 230 Y HA 0.184 4.733 4.550 -0.001 0.000 0.293 230 Y C 2.593 178.217 175.900 -0.461 0.000 1.129 230 Y CA 0.743 58.614 58.100 -0.383 0.000 1.226 230 Y CB -0.447 37.744 38.460 -0.449 0.000 1.000 230 Y HN 0.397 nan 8.280 nan 0.000 0.549 231 A N -0.444 122.032 122.820 -0.572 0.000 1.929 231 A HA -0.137 4.182 4.320 -0.001 0.000 0.216 231 A C 2.090 179.747 177.584 0.122 0.000 1.176 231 A CA 1.356 53.181 52.037 -0.353 0.000 0.628 231 A CB -0.872 17.643 19.000 -0.808 0.000 0.816 231 A HN 0.400 nan 8.150 nan 0.000 0.444 232 L N -0.593 120.719 121.223 0.148 0.000 2.027 232 L HA -0.089 4.250 4.340 -0.001 0.000 0.206 232 L C 2.200 179.076 176.870 0.011 0.000 1.074 232 L CA 2.020 56.932 54.840 0.119 0.000 0.745 232 L CB -0.837 41.171 42.059 -0.086 0.000 0.898 232 L HN 0.321 nan 8.230 nan 0.000 0.433 233 L N -0.553 120.629 121.223 -0.067 0.000 1.989 233 L HA -0.221 4.118 4.340 -0.001 0.000 0.211 233 L C 2.380 179.319 176.870 0.115 0.000 1.071 233 L CA 2.603 57.425 54.840 -0.030 0.000 0.749 233 L CB -1.300 40.716 42.059 -0.073 0.000 0.890 233 L HN 0.392 nan 8.230 nan 0.000 0.431 234 T N -1.221 113.478 114.554 0.242 0.000 2.653 234 T HA -0.299 4.051 4.350 -0.001 0.000 0.268 234 T C 1.754 176.597 174.700 0.237 0.000 1.035 234 T CA 2.308 64.599 62.100 0.320 0.000 1.154 234 T CB -0.693 68.389 68.868 0.357 0.000 0.862 234 T HN 0.422 nan 8.240 nan 0.000 0.441 235 Y N 0.585 120.957 120.300 0.119 0.000 2.274 235 Y HA -0.078 4.471 4.550 -0.001 0.000 0.290 235 Y C 2.588 178.542 175.900 0.091 0.000 1.145 235 Y CA 0.997 59.171 58.100 0.123 0.000 1.203 235 Y CB -0.349 38.194 38.460 0.138 0.000 0.984 235 Y HN 0.175 nan 8.280 nan 0.000 0.533 236 M N -0.805 118.879 119.600 0.140 0.000 2.099 236 M HA -0.205 4.274 4.480 -0.001 0.000 0.262 236 M C 1.967 178.380 176.300 0.189 0.000 1.067 236 M CA 1.733 56.995 55.300 -0.064 0.000 1.124 236 M CB -0.322 32.048 32.600 -0.384 0.000 1.353 236 M HN 0.219 nan 8.290 nan 0.000 0.410 237 I N -0.176 120.450 120.570 0.094 0.000 2.439 237 I HA -0.194 3.975 4.170 -0.001 0.000 0.251 237 I C 2.623 178.770 176.117 0.050 0.000 1.139 237 I CA 0.847 62.173 61.300 0.045 0.000 1.438 237 I CB -0.552 37.344 38.000 -0.173 0.000 1.085 237 I HN 0.240 nan 8.210 nan 0.000 0.427 238 A N 0.274 123.131 122.820 0.061 0.000 1.908 238 A HA -0.291 4.029 4.320 -0.001 0.000 0.218 238 A C 2.361 179.999 177.584 0.091 0.000 1.181 238 A CA 1.778 53.839 52.037 0.039 0.000 0.627 238 A CB -1.013 17.984 19.000 -0.005 0.000 0.818 238 A HN 0.512 nan 8.150 nan 0.000 0.445 239 H N 0.768 119.894 119.070 0.092 0.000 2.357 239 H HA -0.101 4.454 4.556 -0.001 0.000 0.301 239 H C 1.934 177.332 175.328 0.116 0.000 1.082 239 H CA 1.920 58.048 56.048 0.135 0.000 1.342 239 H CB -0.106 29.814 29.762 0.263 0.000 1.389 239 H HN 0.622 nan 8.280 nan 0.000 0.511 240 I N -0.081 120.642 120.570 0.254 0.000 2.584 240 I HA -0.059 4.110 4.170 -0.001 0.000 0.255 240 I C 1.900 178.021 176.117 0.006 0.000 1.145 240 I CA 1.467 62.842 61.300 0.126 0.000 1.462 240 I CB -0.707 37.392 38.000 0.165 0.000 1.102 240 I HN 0.112 nan 8.210 nan 0.000 0.433 241 T N -1.346 113.208 114.554 0.001 0.000 3.252 241 T HA 0.326 4.675 4.350 -0.001 0.000 0.250 241 T C 1.532 176.203 174.700 -0.049 0.000 1.123 241 T CA 0.288 62.369 62.100 -0.032 0.000 1.006 241 T CB -0.515 68.327 68.868 -0.042 0.000 0.992 241 T HN 0.713 nan 8.240 nan 0.000 0.547 242 G N 1.175 109.931 108.800 -0.073 0.000 2.258 242 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.274 242 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.274 242 G C -0.021 174.845 174.900 -0.057 0.000 1.021 242 G CA 0.674 45.722 45.100 -0.086 0.000 0.798 242 G HN 0.639 nan 8.290 nan 0.000 0.507 243 L N -1.454 119.744 121.223 -0.041 0.000 2.492 243 L HA 0.686 5.026 4.340 -0.001 0.000 0.263 243 L C 0.559 177.408 176.870 -0.035 0.000 1.062 243 L CA -1.108 53.713 54.840 -0.031 0.000 0.817 243 L CB 0.779 42.826 42.059 -0.020 0.000 1.441 243 L HN -0.138 nan 8.230 nan 0.000 0.493 244 K N 0.598 120.977 120.400 -0.034 0.000 2.259 244 K HA 0.453 4.772 4.320 -0.001 0.000 0.252 244 K C -2.517 174.035 176.600 -0.081 0.000 0.936 244 K CA -2.023 54.228 56.287 -0.060 0.000 0.810 244 K CB 1.826 34.304 32.500 -0.037 0.000 1.143 244 K HN 0.113 nan 8.250 nan 0.000 0.427 245 P HA 0.041 nan 4.420 nan 0.000 0.268 245 P C 0.114 177.381 177.300 -0.055 0.000 1.205 245 P CA 0.113 63.093 63.100 -0.200 0.000 0.771 245 P CB 0.815 32.154 31.700 -0.601 0.000 0.858 246 G N 1.908 110.726 108.800 0.030 0.000 2.727 246 G HA2 0.166 4.126 3.960 -0.001 0.000 0.212 246 G HA3 0.166 4.126 3.960 -0.001 0.000 0.212 246 G C -0.594 174.352 174.900 0.077 0.000 2.076 246 G CA 0.029 45.164 45.100 0.058 0.000 0.744 246 G HN 0.397 nan 8.290 nan 0.000 0.775 247 D N -0.481 119.970 120.400 0.086 0.000 2.299 247 D HA 0.490 5.129 4.640 -0.001 0.000 0.243 247 D C -1.615 174.777 176.300 0.153 0.000 0.982 247 D CA -0.307 53.747 54.000 0.091 0.000 0.924 247 D CB 2.685 43.490 40.800 0.009 0.000 1.238 247 D HN 0.066 nan 8.370 nan 0.000 0.484 248 F N 1.675 121.653 119.950 0.046 0.000 2.426 248 F HA 0.478 5.004 4.527 -0.001 0.000 0.348 248 F C -1.205 174.642 175.800 0.078 0.000 1.124 248 F CA -0.821 57.205 58.000 0.042 0.000 1.008 248 F CB 0.563 39.575 39.000 0.019 0.000 1.139 248 F HN 0.096 nan 8.300 nan 0.000 0.452 249 I N 6.195 126.271 120.570 -0.823 0.000 2.362 249 I HA 0.273 4.443 4.170 -0.001 0.000 0.289 249 I C -0.574 175.012 176.117 -0.885 0.000 0.994 249 I CA -0.326 60.596 61.300 -0.629 0.000 1.158 249 I CB 1.403 39.188 38.000 -0.359 0.000 1.315 249 I HN 0.595 nan 8.210 nan 0.000 0.451 250 H N 4.879 123.545 119.070 -0.674 0.000 2.504 250 H HA 0.529 5.085 4.556 -0.001 0.000 0.322 250 H C -0.953 174.228 175.328 -0.245 0.000 1.055 250 H CA -0.498 55.302 56.048 -0.414 0.000 1.231 250 H CB 1.004 30.711 29.762 -0.092 0.000 1.417 250 H HN 0.567 nan 8.280 nan 0.000 0.472 251 T N 5.398 119.841 114.554 -0.186 0.000 2.888 251 T HA 0.412 4.761 4.350 -0.001 0.000 0.284 251 T C -1.069 173.311 174.700 -0.532 0.000 1.017 251 T CA -0.672 61.237 62.100 -0.319 0.000 1.022 251 T CB 1.347 70.112 68.868 -0.172 0.000 1.013 251 T HN 0.236 nan 8.240 nan 0.000 0.465 252 L N 1.054 121.933 121.223 -0.572 0.000 2.424 252 L HA 0.672 5.011 4.340 -0.001 0.000 0.258 252 L C 0.904 177.426 176.870 -0.581 0.000 0.995 252 L CA -0.286 54.194 54.840 -0.599 0.000 0.821 252 L CB 1.718 43.521 42.059 -0.425 0.000 1.383 252 L HN 0.792 nan 8.230 nan 0.000 0.410 253 G N 0.132 108.624 108.800 -0.513 0.000 2.948 253 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.174 253 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.174 253 G C -0.243 174.680 174.900 0.039 0.000 1.839 253 G CA 0.073 45.045 45.100 -0.212 0.000 0.908 253 G HN 0.600 nan 8.290 nan 0.000 0.419 254 D N 1.692 122.278 120.400 0.310 0.000 2.383 254 D HA 0.419 5.059 4.640 -0.001 0.000 0.245 254 D C 0.087 176.529 176.300 0.237 0.000 1.263 254 D CA -0.194 54.003 54.000 0.329 0.000 0.936 254 D CB 0.358 41.315 40.800 0.260 0.000 1.053 254 D HN 0.328 nan 8.370 nan 0.000 0.507 255 A N 5.588 128.473 122.820 0.108 0.000 2.276 255 A HA 0.472 4.791 4.320 -0.001 0.000 0.300 255 A C -0.192 177.402 177.584 0.018 0.000 1.235 255 A CA -0.510 51.519 52.037 -0.012 0.000 0.867 255 A CB 0.352 19.312 19.000 -0.067 0.000 1.137 255 A HN 0.740 nan 8.150 nan 0.000 0.527 256 H N 0.693 119.744 119.070 -0.031 0.000 2.961 256 H HA 0.652 5.208 4.556 -0.001 0.000 0.371 256 H C -1.824 173.449 175.328 -0.092 0.000 1.190 256 H CA -1.155 54.835 56.048 -0.097 0.000 1.138 256 H CB 1.204 30.855 29.762 -0.186 0.000 1.816 256 H HN 0.413 nan 8.280 nan 0.000 0.551 257 I N 2.534 123.085 120.570 -0.032 0.000 2.378 257 I HA 0.156 4.325 4.170 -0.001 0.000 0.291 257 I C -0.577 175.494 176.117 -0.076 0.000 0.992 257 I CA -0.849 60.450 61.300 -0.003 0.000 1.154 257 I CB 1.157 39.175 38.000 0.029 0.000 1.315 257 I HN 0.447 nan 8.210 nan 0.000 0.448 258 Y N 5.578 125.892 120.300 0.024 0.000 2.526 258 Y HA -0.034 4.516 4.550 -0.001 0.000 0.330 258 Y C 1.165 176.985 175.900 -0.133 0.000 1.156 258 Y CA -0.226 57.782 58.100 -0.154 0.000 1.419 258 Y CB 0.607 38.767 38.460 -0.500 0.000 1.250 258 Y HN 0.507 nan 8.280 nan 0.000 0.540 259 L N 2.633 123.890 121.223 0.057 0.000 2.064 259 L HA -0.357 3.982 4.340 -0.001 0.000 0.216 259 L C 1.837 178.744 176.870 0.061 0.000 1.077 259 L CA 1.657 56.525 54.840 0.046 0.000 0.766 259 L CB -0.860 41.223 42.059 0.040 0.000 0.890 259 L HN 0.683 nan 8.230 nan 0.000 0.435 260 N N -1.333 117.396 118.700 0.048 0.000 2.430 260 N HA -0.150 4.589 4.740 -0.001 0.000 0.186 260 N C 1.574 177.225 175.510 0.234 0.000 1.032 260 N CA 0.996 54.102 53.050 0.093 0.000 0.893 260 N CB -0.189 38.325 38.487 0.045 0.000 0.957 260 N HN 0.617 nan 8.380 nan 0.000 0.442 261 H N -1.446 117.694 119.070 0.115 0.000 2.622 261 H HA 0.253 4.809 4.556 -0.001 0.000 0.269 261 H C 1.632 177.004 175.328 0.074 0.000 0.977 261 H CA -0.295 55.815 56.048 0.104 0.000 1.179 261 H CB 0.749 30.599 29.762 0.148 0.000 1.458 261 H HN 0.124 nan 8.280 nan 0.000 0.531 262 I N 1.100 121.776 120.570 0.175 0.000 2.163 262 I HA -0.257 3.912 4.170 -0.001 0.000 0.243 262 I C 2.201 178.363 176.117 0.075 0.000 1.085 262 I CA 1.235 62.593 61.300 0.098 0.000 1.347 262 I CB 0.003 38.040 38.000 0.062 0.000 1.044 262 I HN 0.274 nan 8.210 nan 0.000 0.408 263 E N 0.464 120.708 120.200 0.073 0.000 2.047 263 E HA -0.154 4.195 4.350 -0.001 0.000 0.191 263 E C -0.180 176.448 176.600 0.047 0.000 0.987 263 E CA 1.388 57.818 56.400 0.050 0.000 0.799 263 E CB -1.720 28.006 29.700 0.043 0.000 0.752 263 E HN 0.419 nan 8.360 nan 0.000 0.449 264 P HA -0.068 nan 4.420 nan 0.000 0.218 264 P C 1.603 178.927 177.300 0.039 0.000 1.149 264 P CA 0.861 63.985 63.100 0.040 0.000 0.817 264 P CB -0.031 31.688 31.700 0.032 0.000 0.785 265 L N -0.687 120.569 121.223 0.055 0.000 2.109 265 L HA -0.110 4.229 4.340 -0.001 0.000 0.207 265 L C 2.336 179.219 176.870 0.022 0.000 1.086 265 L CA 1.394 56.264 54.840 0.048 0.000 0.760 265 L CB -0.583 41.512 42.059 0.060 0.000 0.910 265 L HN -0.078 nan 8.230 nan 0.000 0.437 266 K N 0.192 120.603 120.400 0.019 0.000 2.113 266 K HA -0.194 4.125 4.320 -0.001 0.000 0.208 266 K C 1.999 178.597 176.600 -0.003 0.000 1.047 266 K CA 1.451 57.740 56.287 0.005 0.000 0.928 266 K CB -0.215 32.289 32.500 0.008 0.000 0.716 266 K HN 0.275 nan 8.250 nan 0.000 0.446 267 I N 0.778 121.349 120.570 0.001 0.000 2.233 267 I HA -0.265 3.904 4.170 -0.001 0.000 0.243 267 I C 2.761 178.862 176.117 -0.026 0.000 1.093 267 I CA 1.059 62.353 61.300 -0.011 0.000 1.380 267 I CB -0.218 37.780 38.000 -0.003 0.000 1.067 267 I HN 0.213 nan 8.210 nan 0.000 0.413 268 Q N 1.163 120.958 119.800 -0.009 0.000 2.135 268 Q HA -0.222 4.117 4.340 -0.001 0.000 0.204 268 Q C 2.336 178.317 176.000 -0.032 0.000 0.981 268 Q CA 1.593 57.388 55.803 -0.014 0.000 0.856 268 Q CB -0.104 28.663 28.738 0.048 0.000 0.902 268 Q HN 0.523 nan 8.270 nan 0.000 0.425 269 L N 0.487 121.698 121.223 -0.019 0.000 2.187 269 L HA -0.212 4.127 4.340 -0.001 0.000 0.213 269 L C 1.869 178.712 176.870 -0.044 0.000 1.100 269 L CA 0.820 55.644 54.840 -0.027 0.000 0.765 269 L CB -0.255 41.788 42.059 -0.026 0.000 0.904 269 L HN 0.316 nan 8.230 nan 0.000 0.437 270 Q N -0.190 119.577 119.800 -0.056 0.000 2.360 270 Q HA 0.119 4.459 4.340 -0.001 0.000 0.202 270 Q C 0.268 176.208 176.000 -0.101 0.000 0.915 270 Q CA 0.319 56.086 55.803 -0.059 0.000 0.943 270 Q CB 0.046 28.759 28.738 -0.042 0.000 1.064 270 Q HN 0.443 nan 8.270 nan 0.000 0.511 271 R N 0.808 121.206 120.500 -0.170 0.000 2.459 271 R HA 0.289 4.628 4.340 -0.001 0.000 0.281 271 R C 0.086 176.266 176.300 -0.200 0.000 1.050 271 R CA -0.272 55.627 56.100 -0.335 0.000 1.055 271 R CB 1.126 30.985 30.300 -0.734 0.000 1.045 271 R HN 0.033 nan 8.270 nan 0.000 0.495 272 E N 3.431 123.572 120.200 -0.099 0.000 2.174 272 E HA 0.222 4.571 4.350 -0.001 0.000 0.282 272 E C -2.235 174.396 176.600 0.051 0.000 0.992 272 E CA -2.289 54.105 56.400 -0.010 0.000 0.803 272 E CB 1.168 30.879 29.700 0.019 0.000 1.090 272 E HN 0.235 nan 8.360 nan 0.000 0.396 273 P HA 0.020 nan 4.420 nan 0.000 0.266 273 P C -0.899 176.234 177.300 -0.278 0.000 1.195 273 P CA 0.158 63.060 63.100 -0.330 0.000 0.768 273 P CB 0.556 31.730 31.700 -0.877 0.000 0.838 274 R N 3.871 124.275 120.500 -0.159 0.000 2.573 274 R HA 0.485 4.825 4.340 -0.001 0.000 0.272 274 R C -2.187 174.181 176.300 0.114 0.000 1.009 274 R CA -2.088 53.984 56.100 -0.046 0.000 1.059 274 R CB -0.500 29.768 30.300 -0.053 0.000 1.112 274 R HN 0.314 nan 8.270 nan 0.000 0.517 275 P HA -0.110 nan 4.420 nan 0.000 0.263 275 P C -0.593 176.835 177.300 0.215 0.000 1.175 275 P CA 0.487 63.684 63.100 0.162 0.000 0.761 275 P CB 0.264 32.023 31.700 0.098 0.000 0.794 276 F N 4.872 124.913 119.950 0.152 0.000 2.589 276 F HA 0.095 4.621 4.527 -0.001 0.000 0.352 276 F C -1.079 174.783 175.800 0.104 0.000 1.168 276 F CA -1.503 56.572 58.000 0.125 0.000 1.353 276 F CB -0.940 38.070 39.000 0.017 0.000 1.116 276 F HN 0.317 nan 8.300 nan 0.000 0.608 277 P HA 0.205 nan 4.420 nan 0.000 0.279 277 P C -1.234 176.106 177.300 0.066 0.000 1.282 277 P CA -0.549 62.637 63.100 0.144 0.000 0.788 277 P CB 0.981 32.709 31.700 0.046 0.000 1.139 278 K N -0.476 119.918 120.400 -0.011 0.000 2.156 278 K HA 0.541 4.861 4.320 -0.001 0.000 0.250 278 K C -0.681 175.788 176.600 -0.217 0.000 0.955 278 K CA -0.890 55.375 56.287 -0.037 0.000 0.855 278 K CB 0.899 33.403 32.500 0.007 0.000 1.101 278 K HN 0.237 nan 8.250 nan 0.000 0.434 279 L N 2.273 123.324 121.223 -0.287 0.000 2.313 279 L HA 0.423 4.763 4.340 -0.001 0.000 0.283 279 L C -0.903 175.855 176.870 -0.186 0.000 1.013 279 L CA -0.189 54.354 54.840 -0.495 0.000 0.816 279 L CB 1.237 42.664 42.059 -1.054 0.000 1.236 279 L HN 0.557 nan 8.230 nan 0.000 0.419 280 R N 5.358 125.779 120.500 -0.132 0.000 2.437 280 R HA 0.632 4.971 4.340 -0.001 0.000 0.310 280 R C -1.322 174.945 176.300 -0.056 0.000 0.955 280 R CA -0.552 55.527 56.100 -0.035 0.000 0.851 280 R CB 1.049 31.329 30.300 -0.033 0.000 1.161 280 R HN 0.758 nan 8.270 nan 0.000 0.446 281 I N 6.595 127.134 120.570 -0.050 0.000 2.315 281 I HA 0.112 4.281 4.170 -0.001 0.000 0.291 281 I C 0.799 176.832 176.117 -0.141 0.000 1.006 281 I CA -0.367 60.804 61.300 -0.215 0.000 1.265 281 I CB 1.621 39.454 38.000 -0.278 0.000 1.387 281 I HN 0.671 nan 8.210 nan 0.000 0.475 282 L N 5.889 127.004 121.223 -0.180 0.000 2.607 282 L HA 0.281 4.621 4.340 -0.001 0.000 0.228 282 L C 0.899 177.733 176.870 -0.061 0.000 1.123 282 L CA 0.330 55.116 54.840 -0.090 0.000 0.890 282 L CB -0.204 41.806 42.059 -0.081 0.000 1.103 282 L HN 0.566 nan 8.230 nan 0.000 0.468 283 R N 0.084 120.538 120.500 -0.077 0.000 2.808 283 R HA 0.325 4.664 4.340 -0.001 0.000 0.272 283 R C -0.600 175.722 176.300 0.037 0.000 0.995 283 R CA -0.842 55.237 56.100 -0.034 0.000 0.917 283 R CB 2.456 32.714 30.300 -0.070 0.000 1.217 283 R HN -0.168 nan 8.270 nan 0.000 0.471 284 K N 2.167 122.613 120.400 0.078 0.000 2.378 284 K HA 0.176 4.495 4.320 -0.001 0.000 0.288 284 K C -0.946 175.710 176.600 0.093 0.000 1.057 284 K CA -0.006 56.374 56.287 0.155 0.000 0.971 284 K CB 0.624 33.152 32.500 0.047 0.000 0.975 284 K HN 0.220 nan 8.250 nan 0.000 0.475 285 V N 4.920 124.966 119.914 0.221 0.000 2.417 285 V HA 0.120 4.239 4.120 -0.001 0.000 0.291 285 V C 0.676 176.709 176.094 -0.102 0.000 1.024 285 V CA -0.509 61.710 62.300 -0.135 0.000 0.861 285 V CB 1.528 32.930 31.823 -0.702 0.000 0.985 285 V HN 0.855 nan 8.190 nan 0.000 0.436 286 E N 2.419 122.535 120.200 -0.140 0.000 2.140 286 E HA 0.058 4.407 4.350 -0.001 0.000 0.191 286 E C -0.074 176.470 176.600 -0.094 0.000 0.973 286 E CA 0.592 56.935 56.400 -0.094 0.000 0.829 286 E CB 0.374 30.031 29.700 -0.071 0.000 0.781 286 E HN 0.494 nan 8.360 nan 0.000 0.466 287 K N -0.050 120.266 120.400 -0.140 0.000 2.385 287 K HA 0.225 4.544 4.320 -0.001 0.000 0.248 287 K C 0.257 176.802 176.600 -0.091 0.000 0.955 287 K CA -0.463 55.777 56.287 -0.080 0.000 0.816 287 K CB 1.938 34.411 32.500 -0.045 0.000 1.250 287 K HN -0.167 nan 8.250 nan 0.000 0.434 288 I N 1.407 122.008 120.570 0.051 0.000 2.264 288 I HA -0.262 3.908 4.170 -0.001 0.000 0.248 288 I C 0.701 176.952 176.117 0.224 0.000 1.111 288 I CA 1.928 63.358 61.300 0.217 0.000 1.382 288 I CB 0.079 38.191 38.000 0.187 0.000 1.060 288 I HN 0.644 nan 8.210 nan 0.000 0.418 289 D N 0.062 120.528 120.400 0.108 0.000 2.363 289 D HA -0.082 4.558 4.640 -0.001 0.000 0.220 289 D C 1.002 177.350 176.300 0.080 0.000 0.994 289 D CA 0.574 54.641 54.000 0.111 0.000 0.890 289 D CB -0.110 40.736 40.800 0.077 0.000 0.906 289 D HN 0.451 nan 8.370 nan 0.000 0.530 290 D N -0.193 120.203 120.400 -0.008 0.000 2.350 290 D HA 0.004 4.643 4.640 -0.001 0.000 0.213 290 D C 0.356 176.613 176.300 -0.072 0.000 1.031 290 D CA -0.081 53.877 54.000 -0.070 0.000 0.861 290 D CB 0.051 40.758 40.800 -0.155 0.000 0.926 290 D HN 0.088 nan 8.370 nan 0.000 0.520 291 F N 1.863 121.857 119.950 0.074 0.000 2.538 291 F HA 0.131 4.658 4.527 -0.001 0.000 0.371 291 F C 1.263 177.142 175.800 0.132 0.000 1.087 291 F CA 0.268 58.330 58.000 0.103 0.000 1.250 291 F CB 0.578 39.715 39.000 0.228 0.000 1.110 291 F HN -0.492 nan 8.300 nan 0.000 0.570 292 K N 1.773 122.367 120.400 0.322 0.000 2.267 292 K HA 0.606 4.925 4.320 -0.001 0.000 0.246 292 K C 0.600 177.375 176.600 0.292 0.000 0.954 292 K CA -0.647 55.774 56.287 0.223 0.000 0.824 292 K CB 1.904 34.474 32.500 0.116 0.000 1.167 292 K HN 0.591 nan 8.250 nan 0.000 0.431 293 A N 1.704 124.640 122.820 0.195 0.000 1.940 293 A HA -0.172 4.147 4.320 -0.001 0.000 0.219 293 A C 1.463 179.185 177.584 0.229 0.000 1.176 293 A CA 1.718 53.858 52.037 0.172 0.000 0.631 293 A CB -0.369 18.645 19.000 0.023 0.000 0.814 293 A HN 0.811 nan 8.150 nan 0.000 0.446 294 E N 0.069 120.354 120.200 0.142 0.000 2.403 294 E HA -0.049 4.301 4.350 -0.001 0.000 0.187 294 E C -0.275 176.358 176.600 0.054 0.000 1.073 294 E CA 0.411 56.874 56.400 0.105 0.000 0.888 294 E CB -0.353 29.383 29.700 0.060 0.000 1.035 294 E HN 0.493 nan 8.360 nan 0.000 0.471 295 D N 0.251 120.662 120.400 0.019 0.000 2.347 295 D HA 0.049 4.689 4.640 -0.001 0.000 0.213 295 D C -0.349 175.678 176.300 -0.454 0.000 0.985 295 D CA 0.376 54.228 54.000 -0.247 0.000 0.879 295 D CB -0.013 40.562 40.800 -0.374 0.000 0.919 295 D HN 0.176 nan 8.370 nan 0.000 0.526 296 F N 0.851 120.811 119.950 0.016 0.000 2.421 296 F HA 0.372 4.898 4.527 -0.001 0.000 0.337 296 F C 0.570 176.375 175.800 0.007 0.000 1.105 296 F CA -0.867 57.133 58.000 0.000 0.000 1.049 296 F CB 1.480 40.505 39.000 0.042 0.000 1.139 296 F HN -0.387 nan 8.300 nan 0.000 0.479 297 Q N 3.349 123.197 119.800 0.080 0.000 2.321 297 Q HA 0.469 4.808 4.340 -0.001 0.000 0.270 297 Q C -1.519 174.381 176.000 -0.166 0.000 1.032 297 Q CA -0.751 55.051 55.803 -0.001 0.000 0.784 297 Q CB 1.693 30.423 28.738 -0.013 0.000 1.264 297 Q HN 0.523 nan 8.270 nan 0.000 0.448 298 I N 4.059 124.463 120.570 -0.278 0.000 2.396 298 I HA 0.253 4.422 4.170 -0.001 0.000 0.292 298 I C 0.020 175.995 176.117 -0.236 0.000 0.999 298 I CA 0.078 61.076 61.300 -0.505 0.000 1.310 298 I CB 1.359 38.828 38.000 -0.885 0.000 1.404 298 I HN 0.779 nan 8.210 nan 0.000 0.496 299 E N 3.968 124.059 120.200 -0.181 0.000 2.317 299 E HA 0.550 4.899 4.350 -0.001 0.000 0.270 299 E C 0.194 176.791 176.600 -0.005 0.000 0.885 299 E CA -0.882 55.481 56.400 -0.063 0.000 0.760 299 E CB 1.823 31.498 29.700 -0.040 0.000 1.227 299 E HN 0.719 nan 8.360 nan 0.000 0.434 300 G N 1.874 110.694 108.800 0.034 0.000 2.323 300 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.292 300 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.292 300 G C -0.787 174.192 174.900 0.133 0.000 1.040 300 G CA 0.683 45.821 45.100 0.063 0.000 0.942 300 G HN 0.522 nan 8.290 nan 0.000 0.506 301 Y N 0.816 121.097 120.300 -0.032 0.000 2.383 301 Y HA 0.535 5.084 4.550 -0.001 0.000 0.344 301 Y C 0.147 176.044 175.900 -0.004 0.000 0.986 301 Y CA -2.051 56.039 58.100 -0.017 0.000 1.175 301 Y CB 0.700 39.124 38.460 -0.059 0.000 1.152 301 Y HN 0.204 nan 8.280 nan 0.000 0.511 302 N N 8.334 126.903 118.700 -0.219 0.000 2.790 302 N HA 0.275 5.015 4.740 -0.001 0.000 0.256 302 N C -2.954 172.317 175.510 -0.398 0.000 1.409 302 N CA -1.289 51.590 53.050 -0.285 0.000 0.799 302 N CB 1.146 39.543 38.487 -0.151 0.000 1.170 302 N HN 0.369 nan 8.380 nan 0.000 0.507 303 P HA 0.123 nan 4.420 nan 0.000 0.278 303 P C -0.357 176.780 177.300 -0.271 0.000 1.266 303 P CA -0.129 62.715 63.100 -0.428 0.000 0.807 303 P CB 1.057 32.431 31.700 -0.545 0.000 1.094 304 H N -0.403 118.606 119.070 -0.101 0.000 2.597 304 H HA 0.206 4.761 4.556 -0.001 0.000 0.370 304 H C -1.757 173.545 175.328 -0.043 0.000 1.281 304 H CA -0.869 55.145 56.048 -0.057 0.000 1.422 304 H CB -0.566 29.180 29.762 -0.026 0.000 1.524 304 H HN 0.285 nan 8.280 nan 0.000 0.607 305 P HA -0.026 nan 4.420 nan 0.000 0.270 305 P C -0.231 177.106 177.300 0.062 0.000 1.223 305 P CA 0.081 63.214 63.100 0.055 0.000 0.785 305 P CB 0.251 31.979 31.700 0.047 0.000 0.923 306 T N 2.037 116.619 114.554 0.046 0.000 2.946 306 T HA 0.139 4.489 4.350 -0.001 0.000 0.311 306 T C 0.508 175.231 174.700 0.039 0.000 1.063 306 T CA 0.513 62.643 62.100 0.049 0.000 1.139 306 T CB -0.343 68.542 68.868 0.029 0.000 0.994 306 T HN 0.172 nan 8.240 nan 0.000 0.547 307 I N 3.262 123.856 120.570 0.041 0.000 2.378 307 I HA 0.290 4.460 4.170 -0.001 0.000 0.291 307 I C 0.400 176.520 176.117 0.004 0.000 0.992 307 I CA -0.971 60.343 61.300 0.022 0.000 1.154 307 I CB 1.364 39.381 38.000 0.028 0.000 1.315 307 I HN 0.289 nan 8.210 nan 0.000 0.448 308 K N 7.659 128.055 120.400 -0.008 0.000 2.284 308 K HA 0.414 4.733 4.320 -0.001 0.000 0.287 308 K C -0.580 175.992 176.600 -0.046 0.000 1.081 308 K CA -0.333 55.940 56.287 -0.023 0.000 0.910 308 K CB 1.036 33.525 32.500 -0.017 0.000 1.088 308 K HN 0.493 nan 8.250 nan 0.000 0.478 309 M N 2.382 121.920 119.600 -0.103 0.000 2.113 309 M HA 0.164 4.643 4.480 -0.001 0.000 0.352 309 M C 0.564 176.815 176.300 -0.082 0.000 1.170 309 M CA -0.666 54.487 55.300 -0.244 0.000 1.053 309 M CB 0.775 32.995 32.600 -0.633 0.000 1.601 309 M HN 0.541 nan 8.290 nan 0.000 0.459 310 E N 0.000 120.249 120.200 0.081 0.000 2.725 310 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 310 E CA 0.000 56.484 56.400 0.140 0.000 0.976 310 E CB 0.000 29.812 29.700 0.186 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440