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 1pg7_1_X DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGPE LVKPGASVKI ScKASGYSFT GHLLNWVKQS HGKNLEWIGL DATA SEQUENCE VPHNGAITYN QKFKDKATLT VDRSSTTAYI ELTSNDSAVY YcAREDFRYM DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVTSSTWPS QSVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.515 176.600 -0.141 0.000 1.382 1 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 1 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 2 V N 2.227 121.924 119.914 -0.362 0.000 2.637 2 V HA 0.230 4.349 4.120 -0.002 0.000 0.296 2 V C -0.199 175.653 176.094 -0.405 0.000 1.046 2 V CA 0.401 62.409 62.300 -0.487 0.000 1.066 2 V CB 0.887 32.034 31.823 -1.126 0.000 0.968 2 V HN 0.486 nan 8.190 nan 0.000 0.483 3 Q N 3.506 123.216 119.800 -0.150 0.000 2.379 3 Q HA 0.603 4.942 4.340 -0.002 0.000 0.278 3 Q C -1.792 174.219 176.000 0.018 0.000 1.068 3 Q CA -0.883 54.896 55.803 -0.040 0.000 0.816 3 Q CB 2.722 31.454 28.738 -0.010 0.000 1.387 3 Q HN 0.489 nan 8.270 nan 0.000 0.413 4 L N 2.577 123.828 121.223 0.045 0.000 2.454 4 L HA 0.303 4.642 4.340 -0.002 0.000 0.258 4 L C -1.137 175.756 176.870 0.039 0.000 1.025 4 L CA -0.002 54.863 54.840 0.041 0.000 0.901 4 L CB 1.627 43.704 42.059 0.030 0.000 1.210 4 L HN 0.518 nan 8.230 nan 0.000 0.457 5 Q N 2.497 122.310 119.800 0.022 0.000 2.322 5 Q HA 0.464 4.803 4.340 -0.002 0.000 0.256 5 Q C -0.613 175.400 176.000 0.021 0.000 0.960 5 Q CA -0.119 55.698 55.803 0.024 0.000 0.934 5 Q CB 1.388 30.132 28.738 0.010 0.000 1.200 5 Q HN 0.465 nan 8.270 nan 0.000 0.435 6 Q N 0.677 120.501 119.800 0.040 0.000 2.193 6 Q HA 0.443 4.782 4.340 -0.002 0.000 0.246 6 Q C -0.198 175.831 176.000 0.048 0.000 0.959 6 Q CA -0.720 55.120 55.803 0.061 0.000 0.904 6 Q CB 1.419 30.210 28.738 0.089 0.000 1.238 6 Q HN 0.712 nan 8.270 nan 0.000 0.469 7 S N -0.291 115.443 115.700 0.056 0.000 2.614 7 S HA 0.445 4.914 4.470 -0.002 0.000 0.265 7 S C 0.512 175.133 174.600 0.035 0.000 1.303 7 S CA -0.612 57.611 58.200 0.039 0.000 1.000 7 S CB 0.704 63.928 63.200 0.039 0.000 0.935 7 S HN 0.713 nan 8.310 nan 0.000 0.551 8 G N 1.027 109.842 108.800 0.025 0.000 2.699 8 G HA2 0.433 4.392 3.960 -0.002 0.000 0.246 8 G HA3 0.433 4.392 3.960 -0.002 0.000 0.246 8 G C -2.196 172.717 174.900 0.022 0.000 1.219 8 G CA -1.242 43.871 45.100 0.021 0.000 0.866 8 G HN 0.690 nan 8.290 nan 0.000 0.572 9 P HA 0.092 nan 4.420 nan 0.000 0.269 9 P C -0.539 176.775 177.300 0.023 0.000 1.205 9 P CA 0.361 63.475 63.100 0.024 0.000 0.780 9 P CB 0.934 32.643 31.700 0.015 0.000 0.858 10 E N 0.210 120.430 120.200 0.034 0.000 2.340 10 E HA 0.606 4.955 4.350 -0.002 0.000 0.273 10 E C -1.831 174.800 176.600 0.051 0.000 0.891 10 E CA -0.819 55.601 56.400 0.033 0.000 0.757 10 E CB 1.184 30.898 29.700 0.024 0.000 1.231 10 E HN 0.251 nan 8.360 nan 0.000 0.439 11 L N 5.342 126.597 121.223 0.053 0.000 2.491 11 L HA 0.712 5.051 4.340 -0.002 0.000 0.267 11 L C -1.746 175.178 176.870 0.089 0.000 0.971 11 L CA -0.704 54.187 54.840 0.086 0.000 0.857 11 L CB 1.374 43.477 42.059 0.073 0.000 1.226 11 L HN 0.441 nan 8.230 nan 0.000 0.408 12 V N 1.717 121.691 119.914 0.100 0.000 3.206 12 V HA 0.810 4.929 4.120 -0.002 0.000 0.305 12 V C -0.790 175.352 176.094 0.081 0.000 1.257 12 V CA -1.050 61.295 62.300 0.076 0.000 1.057 12 V CB 1.908 33.757 31.823 0.042 0.000 1.075 12 V HN 0.734 nan 8.190 nan 0.000 0.443 13 K N 0.812 121.245 120.400 0.054 0.000 2.090 13 K HA 0.775 5.094 4.320 -0.002 0.000 0.250 13 K C -2.903 173.711 176.600 0.024 0.000 1.004 13 K CA -2.173 54.136 56.287 0.037 0.000 0.919 13 K CB -0.436 32.078 32.500 0.023 0.000 1.045 13 K HN 0.494 nan 8.250 nan 0.000 0.471 14 P HA 0.072 nan 4.420 nan 0.000 0.267 14 P C 0.588 177.890 177.300 0.003 0.000 1.200 14 P CA 0.963 64.068 63.100 0.009 0.000 0.772 14 P CB 0.567 32.268 31.700 0.001 0.000 0.855 15 G N 0.564 109.363 108.800 -0.000 0.000 2.284 15 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.247 15 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.247 15 G C 0.627 175.521 174.900 -0.010 0.000 1.012 15 G CA 0.189 45.285 45.100 -0.007 0.000 0.618 15 G HN 0.838 nan 8.290 nan 0.000 0.521 16 A N -0.092 122.724 122.820 -0.005 0.000 2.261 16 A HA 0.813 5.132 4.320 -0.002 0.000 0.275 16 A C 0.932 178.502 177.584 -0.023 0.000 1.246 16 A CA 1.385 53.416 52.037 -0.010 0.000 0.810 16 A CB 0.394 19.393 19.000 -0.001 0.000 1.168 16 A HN 2.192 nan 8.150 nan 0.000 0.506 17 S N -2.309 113.372 115.700 -0.032 0.000 2.564 17 S HA 0.632 5.101 4.470 -0.002 0.000 0.274 17 S C -1.172 173.391 174.600 -0.063 0.000 1.124 17 S CA -0.068 58.100 58.200 -0.053 0.000 0.869 17 S CB 1.314 64.479 63.200 -0.057 0.000 1.105 17 S HN 2.104 nan 8.310 nan 0.000 0.472 18 V N 1.589 121.445 119.914 -0.096 0.000 2.888 18 V HA 0.786 4.905 4.120 -0.002 0.000 0.309 18 V C -1.606 174.400 176.094 -0.145 0.000 1.114 18 V CA -0.634 61.602 62.300 -0.107 0.000 0.940 18 V CB 2.068 33.825 31.823 -0.110 0.000 1.021 18 V HN 1.141 nan 8.190 nan 0.000 0.426 19 K N 6.298 126.631 120.400 -0.111 0.000 2.559 19 K HA 0.608 4.927 4.320 -0.002 0.000 0.249 19 K C -1.261 175.306 176.600 -0.055 0.000 0.958 19 K CA -0.564 55.660 56.287 -0.105 0.000 0.901 19 K CB 1.228 33.686 32.500 -0.071 0.000 1.124 19 K HN 0.728 nan 8.250 nan 0.000 0.437 20 I N 2.716 123.198 120.570 -0.146 0.000 2.499 20 I HA 0.200 4.370 4.170 -0.002 0.000 0.296 20 I C 0.355 176.474 176.117 0.002 0.000 0.992 20 I CA -0.360 60.883 61.300 -0.094 0.000 1.297 20 I CB 1.783 39.663 38.000 -0.200 0.000 1.410 20 I HN 0.616 nan 8.210 nan 0.000 0.507 21 S N 4.296 120.031 115.700 0.058 0.000 2.607 21 S HA 0.675 5.144 4.470 -0.002 0.000 0.303 21 S C -0.906 173.731 174.600 0.062 0.000 1.086 21 S CA -0.746 57.398 58.200 -0.092 0.000 0.995 21 S CB 1.986 65.065 63.200 -0.201 0.000 1.084 21 S HN 0.773 nan 8.310 nan 0.000 0.507 22 c N 2.290 120.880 118.600 -0.016 0.000 2.571 22 c HA 0.668 5.237 4.570 -0.002 0.000 0.343 22 c C -0.762 173.290 174.090 -0.064 0.000 1.082 22 c CA -0.546 55.796 56.329 0.021 0.000 1.339 22 c CB 0.051 42.577 42.510 0.026 0.000 1.893 22 c HN 1.059 nan 8.230 nan 0.000 0.445 23 K N 4.319 124.678 120.400 -0.067 0.000 2.250 23 K HA 0.641 4.960 4.320 -0.002 0.000 0.285 23 K C 0.105 176.674 176.600 -0.052 0.000 1.097 23 K CA 0.144 56.373 56.287 -0.096 0.000 0.913 23 K CB 0.591 33.039 32.500 -0.087 0.000 1.179 23 K HN 0.806 nan 8.250 nan 0.000 0.462 24 A N 3.633 126.431 122.820 -0.037 0.000 2.309 24 A HA 0.525 4.844 4.320 -0.002 0.000 0.290 24 A C -0.502 177.030 177.584 -0.086 0.000 1.206 24 A CA -0.296 51.772 52.037 0.051 0.000 0.850 24 A CB 0.176 19.338 19.000 0.270 0.000 1.118 24 A HN 0.813 nan 8.150 nan 0.000 0.523 25 S N 1.039 116.716 115.700 -0.037 0.000 2.618 25 S HA 0.798 5.267 4.470 -0.002 0.000 0.277 25 S C 0.419 175.014 174.600 -0.009 0.000 1.138 25 S CA 0.007 58.149 58.200 -0.097 0.000 0.844 25 S CB 1.400 64.552 63.200 -0.078 0.000 1.127 25 S HN 2.480 nan 8.310 nan 0.000 0.474 26 G N -0.075 108.704 108.800 -0.035 0.000 2.159 26 G HA2 -0.046 3.913 3.960 -0.002 0.000 0.227 26 G HA3 -0.046 3.913 3.960 -0.002 0.000 0.227 26 G C -0.324 174.648 174.900 0.120 0.000 0.986 26 G CA 0.741 45.854 45.100 0.023 0.000 0.651 26 G HN 2.139 nan 8.290 nan 0.000 0.523 27 Y N -2.150 118.106 120.300 -0.073 0.000 2.779 27 Y HA 0.754 5.302 4.550 -0.002 0.000 0.340 27 Y C -0.190 175.725 175.900 0.025 0.000 1.252 27 Y CA -0.943 57.126 58.100 -0.050 0.000 1.072 27 Y CB 0.588 38.965 38.460 -0.139 0.000 1.343 27 Y HN 0.600 nan 8.280 nan 0.000 0.450 28 S N 1.844 117.600 115.700 0.094 0.000 2.430 28 S HA 0.131 4.600 4.470 -0.002 0.000 0.282 28 S C 0.648 175.252 174.600 0.007 0.000 1.186 28 S CA -0.435 57.795 58.200 0.051 0.000 1.060 28 S CB -0.599 62.693 63.200 0.153 0.000 0.966 28 S HN 0.641 nan 8.310 nan 0.000 0.501 29 F N 4.917 124.678 119.950 -0.314 0.000 2.120 29 F HA -0.144 4.382 4.527 -0.001 0.000 0.300 29 F C 2.614 178.434 175.800 0.034 0.000 1.095 29 F CA 2.394 60.238 58.000 -0.259 0.000 1.249 29 F CB -0.784 38.087 39.000 -0.214 0.000 0.995 29 F HN 0.712 nan 8.300 nan 0.000 0.480 30 T N -2.869 111.726 114.554 0.069 0.000 3.160 30 T HA 0.156 4.505 4.350 -0.002 0.000 0.257 30 T C 1.700 176.465 174.700 0.107 0.000 1.147 30 T CA 0.570 62.718 62.100 0.080 0.000 1.064 30 T CB -0.617 68.456 68.868 0.343 0.000 0.949 30 T HN 0.287 nan 8.240 nan 0.000 0.526 31 G N -0.235 108.638 108.800 0.122 0.000 3.523 31 G HA2 0.423 4.382 3.960 -0.002 0.000 0.270 31 G HA3 0.423 4.382 3.960 -0.002 0.000 0.270 31 G C -0.529 174.172 174.900 -0.332 0.000 1.134 31 G CA -0.488 44.657 45.100 0.075 0.000 0.825 31 G HN 0.590 nan 8.290 nan 0.000 0.534 32 H N -1.466 117.365 119.070 -0.399 0.000 3.046 32 H HA 0.401 4.956 4.556 -0.001 0.000 0.363 32 H C -0.481 174.571 175.328 -0.460 0.000 1.203 32 H CA -0.738 54.922 56.048 -0.647 0.000 1.169 32 H CB 1.601 31.133 29.762 -0.384 0.000 1.851 32 H HN -0.071 nan 8.280 nan 0.000 0.546 33 L N 2.403 123.426 121.223 -0.333 0.000 2.453 33 L HA 0.342 4.681 4.340 -0.002 0.000 0.261 33 L C -0.437 176.356 176.870 -0.129 0.000 1.179 33 L CA -0.416 54.348 54.840 -0.127 0.000 0.813 33 L CB 0.557 42.602 42.059 -0.024 0.000 1.110 33 L HN 0.330 nan 8.230 nan 0.000 0.466 34 L N 2.618 123.777 121.223 -0.106 0.000 2.376 34 L HA 0.421 4.760 4.340 -0.002 0.000 0.275 34 L C -0.509 176.267 176.870 -0.157 0.000 0.987 34 L CA -0.401 54.334 54.840 -0.174 0.000 0.828 34 L CB 1.637 43.602 42.059 -0.156 0.000 1.249 34 L HN 0.626 nan 8.230 nan 0.000 0.409 35 N N 1.897 120.444 118.700 -0.255 0.000 2.459 35 N HA 0.447 5.186 4.740 -0.002 0.000 0.288 35 N C -1.550 173.691 175.510 -0.447 0.000 1.186 35 N CA -0.448 52.512 53.050 -0.150 0.000 0.917 35 N CB 2.121 40.630 38.487 0.036 0.000 1.219 35 N HN 0.372 nan 8.380 nan 0.000 0.525 36 W N 0.544 121.741 121.300 -0.171 0.000 2.619 36 W HA 0.481 5.140 4.660 -0.002 0.000 0.327 36 W C -0.716 175.719 176.519 -0.140 0.000 1.027 36 W CA -0.544 56.718 57.345 -0.137 0.000 1.233 36 W CB 1.372 30.745 29.460 -0.146 0.000 1.370 36 W HN -0.018 nan 8.180 nan 0.000 0.453 37 V N 3.689 123.731 119.914 0.212 0.000 2.680 37 V HA 0.446 4.565 4.120 -0.002 0.000 0.309 37 V C -0.380 175.874 176.094 0.266 0.000 1.052 37 V CA -1.488 60.953 62.300 0.235 0.000 0.908 37 V CB 1.896 33.909 31.823 0.317 0.000 1.001 37 V HN 0.366 nan 8.190 nan 0.000 0.431 38 K N 3.639 124.104 120.400 0.108 0.000 2.307 38 K HA 0.477 4.796 4.320 -0.002 0.000 0.263 38 K C -0.706 175.893 176.600 -0.002 0.000 0.973 38 K CA -0.488 55.734 56.287 -0.108 0.000 0.846 38 K CB 1.338 33.737 32.500 -0.170 0.000 1.100 38 K HN 0.779 nan 8.250 nan 0.000 0.438 39 Q N 2.909 122.701 119.800 -0.012 0.000 2.372 39 Q HA 0.236 4.575 4.340 -0.002 0.000 0.259 39 Q C -1.305 174.666 176.000 -0.048 0.000 0.993 39 Q CA -0.509 55.330 55.803 0.060 0.000 0.854 39 Q CB 1.402 30.280 28.738 0.234 0.000 1.231 39 Q HN 0.563 nan 8.270 nan 0.000 0.462 40 S N 3.003 118.656 115.700 -0.078 0.000 2.480 40 S HA 0.233 4.702 4.470 -0.002 0.000 0.286 40 S C -0.379 174.091 174.600 -0.218 0.000 1.180 40 S CA -0.377 57.663 58.200 -0.266 0.000 1.075 40 S CB 0.474 63.455 63.200 -0.366 0.000 0.996 40 S HN 0.991 nan 8.310 nan 0.000 0.487 41 H N 1.596 120.702 119.070 0.061 0.000 3.898 41 H HA -0.254 4.301 4.556 -0.002 0.000 0.171 41 H C 1.247 176.616 175.328 0.069 0.000 0.920 41 H CA 1.216 57.303 56.048 0.064 0.000 1.238 41 H CB -1.274 28.519 29.762 0.053 0.000 0.997 41 H HN 1.094 nan 8.280 nan 0.000 0.380 42 G N -1.317 107.571 108.800 0.146 0.000 2.231 42 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.206 42 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.206 42 G C 0.207 175.164 174.900 0.094 0.000 0.996 42 G CA 0.272 45.445 45.100 0.121 0.000 0.645 42 G HN 0.334 nan 8.290 nan 0.000 0.498 43 K N -0.070 120.393 120.400 0.104 0.000 2.283 43 K HA 0.523 4.842 4.320 -0.002 0.000 0.257 43 K C 0.207 176.857 176.600 0.083 0.000 1.066 43 K CA -0.369 55.961 56.287 0.073 0.000 0.891 43 K CB 0.769 33.312 32.500 0.071 0.000 1.438 43 K HN 0.542 nan 8.250 nan 0.000 0.464 44 N N 1.188 119.929 118.700 0.069 0.000 2.889 44 N HA -0.202 4.537 4.740 -0.002 0.000 0.286 44 N C -1.434 174.124 175.510 0.081 0.000 1.721 44 N CA 0.276 53.375 53.050 0.081 0.000 1.506 44 N CB -0.273 38.282 38.487 0.114 0.000 0.882 44 N HN 0.388 nan 8.380 nan 0.000 0.501 45 L N 2.482 123.757 121.223 0.087 0.000 2.334 45 L HA 0.553 4.892 4.340 -0.002 0.000 0.272 45 L C 0.357 177.328 176.870 0.167 0.000 1.020 45 L CA -0.611 54.301 54.840 0.120 0.000 0.812 45 L CB 1.764 43.891 42.059 0.113 0.000 1.264 45 L HN 0.513 nan 8.230 nan 0.000 0.439 46 E N 0.743 121.066 120.200 0.204 0.000 2.290 46 E HA 0.185 4.534 4.350 -0.002 0.000 0.274 46 E C -1.893 174.880 176.600 0.288 0.000 0.889 46 E CA -0.685 55.878 56.400 0.272 0.000 0.760 46 E CB 2.209 32.101 29.700 0.320 0.000 1.206 46 E HN 0.444 nan 8.360 nan 0.000 0.419 47 W N 6.084 127.470 121.300 0.143 0.000 2.322 47 W HA 0.322 4.981 4.660 -0.002 0.000 0.307 47 W C -0.218 176.334 176.519 0.054 0.000 1.220 47 W CA -0.152 57.252 57.345 0.099 0.000 1.210 47 W CB 0.476 30.000 29.460 0.107 0.000 1.223 47 W HN 0.650 nan 8.180 nan 0.000 0.511 48 I N 4.532 124.745 120.570 -0.594 0.000 2.385 48 I HA 0.336 4.505 4.170 -0.002 0.000 0.244 48 I C 1.452 177.003 176.117 -0.943 0.000 1.089 48 I CA 1.039 61.881 61.300 -0.765 0.000 1.410 48 I CB -0.426 37.197 38.000 -0.629 0.000 1.117 48 I HN 0.568 nan 8.210 nan 0.000 0.429 49 G N 0.163 108.091 108.800 -1.453 0.000 2.349 49 G HA2 0.503 4.462 3.960 -0.002 0.000 0.294 49 G HA3 0.503 4.462 3.960 -0.002 0.000 0.294 49 G C -2.016 172.503 174.900 -0.634 0.000 1.380 49 G CA -0.641 43.636 45.100 -1.371 0.000 0.811 49 G HN 0.069 nan 8.290 nan 0.000 0.519 50 L N -1.667 119.508 121.223 -0.079 0.000 2.309 50 L HA 1.008 5.347 4.340 -0.002 0.000 0.261 50 L C -0.218 176.677 176.870 0.041 0.000 1.021 50 L CA -1.068 53.866 54.840 0.157 0.000 0.823 50 L CB 1.434 43.729 42.059 0.394 0.000 1.366 50 L HN 1.139 nan 8.230 nan 0.000 0.423 51 V N 0.378 120.328 119.914 0.060 0.000 4.087 51 V HA 0.717 4.836 4.120 -0.002 0.000 0.307 51 V C -2.441 173.675 176.094 0.035 0.000 1.472 51 V CA -0.961 61.362 62.300 0.038 0.000 0.924 51 V CB 2.373 34.240 31.823 0.074 0.000 1.193 51 V HN 0.872 nan 8.190 nan 0.000 0.472 52 P HA 0.221 nan 4.420 nan 0.000 0.450 52 P C 0.794 178.112 177.300 0.030 0.000 1.203 52 P CA -0.014 62.997 63.100 -0.148 0.000 1.744 52 P CB 0.518 31.743 31.700 -0.792 0.000 1.453 53 H N 1.368 120.437 119.070 -0.001 0.000 2.457 53 H HA 0.050 4.605 4.556 -0.001 0.000 0.294 53 H C 0.451 175.814 175.328 0.058 0.000 1.064 53 H CA 1.810 57.888 56.048 0.050 0.000 1.330 53 H CB 0.277 30.076 29.762 0.061 0.000 1.395 53 H HN 0.203 nan 8.280 nan 0.000 0.541 54 N N -2.752 115.994 118.700 0.076 0.000 2.036 54 N HA 0.074 4.813 4.740 -0.002 0.000 0.224 54 N C 0.746 176.284 175.510 0.047 0.000 1.381 54 N CA 0.390 53.459 53.050 0.031 0.000 0.746 54 N CB 0.802 39.324 38.487 0.059 0.000 1.213 54 N HN 0.119 nan 8.380 nan 0.000 0.524 55 G N 0.222 109.058 108.800 0.061 0.000 2.179 55 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.257 55 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.257 55 G C 0.373 175.295 174.900 0.036 0.000 1.010 55 G CA 0.154 45.288 45.100 0.058 0.000 0.736 55 G HN 0.856 nan 8.290 nan 0.000 0.513 56 A N -0.477 122.365 122.820 0.038 0.000 2.477 56 A HA 0.660 4.979 4.320 -0.002 0.000 0.246 56 A C 0.449 178.025 177.584 -0.012 0.000 1.078 56 A CA 0.740 52.789 52.037 0.020 0.000 0.770 56 A CB 0.110 19.131 19.000 0.035 0.000 1.011 56 A HN 1.649 nan 8.150 nan 0.000 0.494 57 I N -0.935 119.594 120.570 -0.068 0.000 2.785 57 I HA 0.778 4.947 4.170 -0.002 0.000 0.302 57 I C -0.275 175.731 176.117 -0.185 0.000 1.069 57 I CA -0.588 60.599 61.300 -0.188 0.000 1.045 57 I CB 2.238 39.980 38.000 -0.431 0.000 1.236 57 I HN 0.300 nan 8.210 nan 0.000 0.429 58 T N 3.212 117.655 114.554 -0.185 0.000 2.949 58 T HA 0.549 4.898 4.350 -0.002 0.000 0.300 58 T C -1.237 173.420 174.700 -0.072 0.000 0.988 58 T CA -0.263 61.836 62.100 -0.002 0.000 0.993 58 T CB 0.352 69.352 68.868 0.221 0.000 0.984 58 T HN 0.354 nan 8.240 nan 0.000 0.442 59 Y N 2.142 122.506 120.300 0.107 0.000 2.420 59 Y HA 0.484 5.033 4.550 -0.001 0.000 0.334 59 Y C 0.727 176.709 175.900 0.136 0.000 1.094 59 Y CA -1.438 56.662 58.100 -0.001 0.000 1.126 59 Y CB 1.013 39.491 38.460 0.029 0.000 1.217 59 Y HN 0.476 nan 8.280 nan 0.000 0.462 60 N N 2.045 120.910 118.700 0.275 0.000 2.497 60 N HA -0.024 4.715 4.740 -0.002 0.000 0.271 60 N C 0.684 176.400 175.510 0.344 0.000 1.142 60 N CA 0.096 53.415 53.050 0.448 0.000 0.965 60 N CB 1.026 39.822 38.487 0.516 0.000 1.077 60 N HN 0.603 nan 8.380 nan 0.000 0.462 61 Q N 2.551 122.510 119.800 0.264 0.000 2.291 61 Q HA -0.100 4.239 4.340 -0.002 0.000 0.206 61 Q C 0.952 177.000 176.000 0.080 0.000 0.976 61 Q CA 1.007 56.905 55.803 0.158 0.000 0.875 61 Q CB 0.055 28.866 28.738 0.121 0.000 0.927 61 Q HN 0.579 nan 8.270 nan 0.000 0.450 62 K N -0.222 120.214 120.400 0.061 0.000 2.283 62 K HA -0.047 4.272 4.320 -0.002 0.000 0.202 62 K C 0.961 177.338 176.600 -0.372 0.000 1.048 62 K CA 0.719 56.896 56.287 -0.184 0.000 0.948 62 K CB 0.065 32.382 32.500 -0.305 0.000 0.742 62 K HN 0.236 nan 8.250 nan 0.000 0.458 63 F N 0.640 120.594 119.950 0.007 0.000 2.683 63 F HA 0.137 4.663 4.527 -0.002 0.000 0.306 63 F C 1.621 177.316 175.800 -0.174 0.000 1.102 63 F CA -0.428 57.538 58.000 -0.056 0.000 1.244 63 F CB 0.250 39.226 39.000 -0.039 0.000 1.029 63 F HN -0.080 nan 8.300 nan 0.000 0.545 64 K N -0.042 120.351 120.400 -0.013 0.000 2.218 64 K HA -0.179 4.140 4.320 -0.002 0.000 0.205 64 K C 0.420 176.873 176.600 -0.246 0.000 1.046 64 K CA 2.130 58.306 56.287 -0.186 0.000 0.933 64 K CB -0.165 32.313 32.500 -0.037 0.000 0.728 64 K HN 0.140 nan 8.250 nan 0.000 0.454 65 D N 0.074 120.394 120.400 -0.134 0.000 2.369 65 D HA 0.051 4.690 4.640 -0.002 0.000 0.211 65 D C 1.269 177.508 176.300 -0.101 0.000 1.077 65 D CA 0.299 54.228 54.000 -0.118 0.000 0.842 65 D CB 0.616 41.372 40.800 -0.073 0.000 0.947 65 D HN 0.298 nan 8.370 nan 0.000 0.509 66 K N 0.336 120.692 120.400 -0.074 0.000 2.262 66 K HA 0.230 4.549 4.320 -0.002 0.000 0.200 66 K C 0.679 177.232 176.600 -0.078 0.000 1.058 66 K CA 0.161 56.431 56.287 -0.029 0.000 0.974 66 K CB 0.767 33.318 32.500 0.085 0.000 0.910 66 K HN -0.045 nan 8.250 nan 0.000 0.484 67 A N 0.605 123.353 122.820 -0.121 0.000 2.294 67 A HA 0.520 4.839 4.320 -0.002 0.000 0.330 67 A C -0.840 176.586 177.584 -0.264 0.000 1.133 67 A CA -0.275 51.648 52.037 -0.190 0.000 0.836 67 A CB 1.419 20.316 19.000 -0.172 0.000 1.190 67 A HN 0.132 nan 8.150 nan 0.000 0.492 68 T N 1.994 116.465 114.554 -0.137 0.000 3.050 68 T HA 0.429 4.778 4.350 -0.002 0.000 0.310 68 T C -1.015 173.723 174.700 0.064 0.000 0.978 68 T CA -0.222 61.878 62.100 0.000 0.000 1.013 68 T CB 0.420 69.261 68.868 -0.045 0.000 1.000 68 T HN 0.371 nan 8.240 nan 0.000 0.447 69 L N 3.075 124.450 121.223 0.255 0.000 2.305 69 L HA 0.737 5.076 4.340 -0.002 0.000 0.281 69 L C 0.699 177.636 176.870 0.112 0.000 1.085 69 L CA 0.312 55.220 54.840 0.113 0.000 0.813 69 L CB 1.416 43.524 42.059 0.083 0.000 1.157 69 L HN 0.660 nan 8.230 nan 0.000 0.436 70 T N 2.546 117.185 114.554 0.142 0.000 2.868 70 T HA 0.774 5.123 4.350 -0.002 0.000 0.306 70 T C -1.625 173.251 174.700 0.295 0.000 1.224 70 T CA -0.441 61.758 62.100 0.166 0.000 1.012 70 T CB 1.452 70.374 68.868 0.090 0.000 1.221 70 T HN 0.306 nan 8.240 nan 0.000 0.499 71 V N 2.116 122.195 119.914 0.276 0.000 3.114 71 V HA 0.769 4.888 4.120 -0.002 0.000 0.308 71 V C -1.750 174.529 176.094 0.309 0.000 1.168 71 V CA -0.646 61.869 62.300 0.360 0.000 1.015 71 V CB 2.404 34.423 31.823 0.326 0.000 1.050 71 V HN 1.052 nan 8.190 nan 0.000 0.433 72 D N 2.308 122.897 120.400 0.314 0.000 2.476 72 D HA 0.413 5.052 4.640 -0.002 0.000 0.251 72 D C 0.668 177.001 176.300 0.056 0.000 1.291 72 D CA -0.461 53.650 54.000 0.185 0.000 0.939 72 D CB 1.593 42.538 40.800 0.241 0.000 1.221 72 D HN 0.424 nan 8.370 nan 0.000 0.567 73 R N 1.292 121.840 120.500 0.081 0.000 2.148 73 R HA -0.029 4.310 4.340 -0.002 0.000 0.223 73 R C 1.953 178.200 176.300 -0.088 0.000 1.088 73 R CA 1.259 57.374 56.100 0.026 0.000 0.985 73 R CB -0.072 30.300 30.300 0.121 0.000 0.880 73 R HN 0.476 nan 8.270 nan 0.000 0.451 74 S N 0.471 116.137 115.700 -0.057 0.000 2.402 74 S HA -0.107 4.362 4.470 -0.002 0.000 0.229 74 S C 1.790 176.323 174.600 -0.111 0.000 1.021 74 S CA 1.209 59.370 58.200 -0.065 0.000 0.974 74 S CB -0.053 63.127 63.200 -0.034 0.000 0.800 74 S HN 0.328 nan 8.310 nan 0.000 0.484 75 S N 0.479 116.090 115.700 -0.148 0.000 2.650 75 S HA 0.233 4.702 4.470 -0.002 0.000 0.240 75 S C 0.601 174.989 174.600 -0.353 0.000 1.007 75 S CA 0.266 58.357 58.200 -0.182 0.000 0.984 75 S CB -0.541 62.601 63.200 -0.096 0.000 0.910 75 S HN 1.133 nan 8.310 nan 0.000 0.509 76 T N -0.473 113.713 114.554 -0.614 0.000 3.626 76 T HA -0.183 4.166 4.350 -0.002 0.000 0.393 76 T C -0.075 173.980 174.700 -1.075 0.000 0.765 76 T CA 1.088 62.352 62.100 -1.393 0.000 2.006 76 T CB -2.857 65.417 68.868 -0.990 0.000 1.739 76 T HN 0.500 nan 8.240 nan 0.000 0.720 77 T N 1.244 115.413 114.554 -0.641 0.000 2.876 77 T HA 0.789 5.138 4.350 -0.002 0.000 0.289 77 T C 0.138 174.788 174.700 -0.084 0.000 1.014 77 T CA -0.187 61.723 62.100 -0.317 0.000 0.986 77 T CB 1.928 70.572 68.868 -0.373 0.000 1.021 77 T HN 1.015 nan 8.240 nan 0.000 0.458 78 A N 2.262 125.073 122.820 -0.015 0.000 2.320 78 A HA 0.897 5.216 4.320 -0.002 0.000 0.334 78 A C -1.672 175.937 177.584 0.042 0.000 1.147 78 A CA -0.623 51.541 52.037 0.212 0.000 0.820 78 A CB 0.753 19.962 19.000 0.349 0.000 1.218 78 A HN 0.795 nan 8.150 nan 0.000 0.482 79 Y N -0.393 120.071 120.300 0.273 0.000 2.553 79 Y HA 0.660 5.209 4.550 -0.002 0.000 0.347 79 Y C -0.388 175.348 175.900 -0.273 0.000 1.019 79 Y CA -0.689 57.431 58.100 0.035 0.000 1.032 79 Y CB 2.254 40.701 38.460 -0.022 0.000 1.284 79 Y HN 0.673 nan 8.280 nan 0.000 0.466 80 I N 2.051 122.319 120.570 -0.503 0.000 2.512 80 I HA 0.421 4.590 4.170 -0.002 0.000 0.287 80 I C -1.256 174.583 176.117 -0.464 0.000 1.069 80 I CA -0.391 60.460 61.300 -0.749 0.000 1.056 80 I CB 1.488 38.543 38.000 -1.576 0.000 1.229 80 I HN 0.822 nan 8.210 nan 0.000 0.429 81 E N 7.588 127.609 120.200 -0.298 0.000 2.222 81 E HA 0.804 5.153 4.350 -0.002 0.000 0.267 81 E C -1.762 174.699 176.600 -0.231 0.000 0.963 81 E CA -0.632 55.632 56.400 -0.228 0.000 0.837 81 E CB 1.812 31.421 29.700 -0.151 0.000 1.183 81 E HN 0.651 nan 8.360 nan 0.000 0.403 82 L N 1.797 123.016 121.223 -0.006 0.000 2.703 82 L HA 0.287 4.626 4.340 -0.002 0.000 0.257 82 L C -0.754 176.128 176.870 0.019 0.000 0.923 82 L CA -0.714 54.134 54.840 0.013 0.000 0.936 82 L CB 2.119 44.185 42.059 0.013 0.000 1.482 82 L HN 0.777 nan 8.230 nan 0.000 0.432 83 T N -3.271 111.302 114.554 0.031 0.000 2.888 83 T HA 0.341 4.690 4.350 -0.002 0.000 0.288 83 T C 0.989 175.715 174.700 0.043 0.000 1.063 83 T CA -0.017 62.099 62.100 0.027 0.000 1.010 83 T CB 1.675 70.554 68.868 0.018 0.000 1.214 83 T HN 0.625 nan 8.240 nan 0.000 0.533 84 S N 0.474 116.195 115.700 0.035 0.000 2.419 84 S HA -0.173 4.296 4.470 -0.002 0.000 0.233 84 S C 1.386 176.021 174.600 0.059 0.000 1.016 84 S CA 1.281 59.509 58.200 0.046 0.000 0.974 84 S CB -1.118 62.096 63.200 0.025 0.000 0.786 84 S HN 0.766 nan 8.310 nan 0.000 0.492 85 N N 2.036 120.768 118.700 0.052 0.000 2.519 85 N HA -0.029 4.710 4.740 -0.002 0.000 0.186 85 N C 0.487 176.048 175.510 0.085 0.000 1.062 85 N CA 1.191 54.275 53.050 0.057 0.000 0.910 85 N CB -0.123 38.389 38.487 0.041 0.000 0.958 85 N HN 0.476 nan 8.380 nan 0.000 0.445 86 D N -0.351 120.116 120.400 0.113 0.000 2.349 86 D HA 0.062 4.701 4.640 -0.002 0.000 0.214 86 D C -0.284 176.147 176.300 0.219 0.000 1.063 86 D CA 0.277 54.392 54.000 0.192 0.000 0.847 86 D CB 0.184 41.092 40.800 0.181 0.000 0.933 86 D HN 0.031 nan 8.370 nan 0.000 0.513 87 S N 0.851 116.635 115.700 0.140 0.000 2.488 87 S HA 0.544 5.013 4.470 -0.002 0.000 0.278 87 S C 0.320 174.960 174.600 0.067 0.000 1.259 87 S CA -0.374 57.908 58.200 0.138 0.000 1.061 87 S CB 1.224 64.498 63.200 0.123 0.000 0.910 87 S HN 0.364 nan 8.310 nan 0.000 0.491 88 A N 2.912 125.768 122.820 0.059 0.000 2.452 88 A HA 0.569 4.888 4.320 -0.002 0.000 0.294 88 A C -1.385 176.117 177.584 -0.137 0.000 1.010 88 A CA -0.761 51.207 52.037 -0.115 0.000 0.613 88 A CB 0.453 19.272 19.000 -0.301 0.000 1.363 88 A HN 0.529 nan 8.150 nan 0.000 0.463 89 V N 0.981 120.793 119.914 -0.169 0.000 2.439 89 V HA 0.495 4.614 4.120 -0.002 0.000 0.282 89 V C -1.099 174.822 176.094 -0.288 0.000 1.039 89 V CA -0.087 62.134 62.300 -0.133 0.000 0.913 89 V CB 0.786 32.568 31.823 -0.068 0.000 0.983 89 V HN 0.657 nan 8.190 nan 0.000 0.460 90 Y N 4.110 124.354 120.300 -0.093 0.000 2.341 90 Y HA 0.630 5.179 4.550 -0.002 0.000 0.337 90 Y C -0.371 175.503 175.900 -0.044 0.000 1.014 90 Y CA -0.569 57.566 58.100 0.059 0.000 1.111 90 Y CB 1.290 39.831 38.460 0.134 0.000 1.194 90 Y HN 0.520 nan 8.280 nan 0.000 0.462 91 Y N 1.256 121.767 120.300 0.353 0.000 2.468 91 Y HA 0.529 5.078 4.550 -0.002 0.000 0.342 91 Y C -0.184 175.606 175.900 -0.184 0.000 1.021 91 Y CA -1.240 56.963 58.100 0.171 0.000 1.079 91 Y CB 1.675 40.301 38.460 0.277 0.000 1.226 91 Y HN 0.669 nan 8.280 nan 0.000 0.460 92 c N 2.674 121.036 118.600 -0.396 0.000 2.351 92 c HA 0.957 5.526 4.570 -0.002 0.000 0.326 92 c C -0.497 173.189 174.090 -0.673 0.000 1.272 92 c CA -0.301 55.401 56.329 -1.046 0.000 1.650 92 c CB -0.911 40.877 42.510 -1.203 0.000 2.257 92 c HN 0.895 nan 8.230 nan 0.000 0.505 93 A N 6.232 128.572 122.820 -0.801 0.000 2.408 93 A HA 0.697 5.016 4.320 -0.002 0.000 0.295 93 A C -0.527 176.698 177.584 -0.598 0.000 1.040 93 A CA -0.568 50.899 52.037 -0.949 0.000 0.707 93 A CB 0.796 18.673 19.000 -1.871 0.000 1.235 93 A HN 1.007 nan 8.150 nan 0.000 0.418 94 R N 1.438 121.677 120.500 -0.435 0.000 2.543 94 R HA 0.357 4.696 4.340 -0.002 0.000 0.277 94 R C -0.531 175.636 176.300 -0.220 0.000 1.074 94 R CA 0.182 56.111 56.100 -0.283 0.000 1.076 94 R CB 0.594 30.720 30.300 -0.290 0.000 0.993 94 R HN 0.805 nan 8.270 nan 0.000 0.459 95 E N 3.059 123.166 120.200 -0.155 0.000 2.260 95 E HA 0.047 4.396 4.350 -0.002 0.000 0.266 95 E C -1.513 175.000 176.600 -0.145 0.000 0.887 95 E CA -0.641 55.692 56.400 -0.113 0.000 0.777 95 E CB 1.316 30.958 29.700 -0.096 0.000 1.205 95 E HN 0.645 nan 8.360 nan 0.000 0.414 96 D N 3.750 124.086 120.400 -0.107 0.000 2.341 96 D HA 0.038 4.677 4.640 -0.002 0.000 0.245 96 D C -0.073 176.088 176.300 -0.231 0.000 1.106 96 D CA -0.174 53.640 54.000 -0.310 0.000 0.905 96 D CB 0.534 41.197 40.800 -0.228 0.000 1.202 96 D HN 0.426 nan 8.370 nan 0.000 0.426 97 F N 1.253 121.053 119.950 -0.251 0.000 2.815 97 F HA 0.430 4.957 4.527 -0.000 0.000 0.323 97 F C 1.199 176.923 175.800 -0.125 0.000 1.151 97 F CA -0.882 57.024 58.000 -0.156 0.000 1.191 97 F CB -0.474 38.452 39.000 -0.124 0.000 1.069 97 F HN 0.249 nan 8.300 nan 0.000 0.514 98 R N -0.000 120.610 120.500 0.185 0.000 2.142 98 R HA 0.148 4.487 4.340 -0.002 0.000 0.204 98 R C 0.466 176.914 176.300 0.247 0.000 1.059 98 R CA 1.589 57.806 56.100 0.195 0.000 1.055 98 R CB 0.050 30.486 30.300 0.227 0.000 0.976 98 R HN 0.524 nan 8.270 nan 0.000 0.483 99 Y N -4.132 116.191 120.300 0.038 0.000 2.922 99 Y HA 0.426 4.975 4.550 -0.002 0.000 0.294 99 Y C 0.054 175.966 175.900 0.020 0.000 0.979 99 Y CA -0.544 57.571 58.100 0.024 0.000 1.228 99 Y CB 0.042 38.514 38.460 0.021 0.000 1.425 99 Y HN -0.260 nan 8.280 nan 0.000 0.588 100 M N 3.968 123.600 119.600 0.054 0.000 2.923 100 M HA 0.156 4.635 4.480 -0.002 0.000 0.311 100 M C 0.046 176.471 176.300 0.209 0.000 1.376 100 M CA 0.034 55.390 55.300 0.092 0.000 1.468 100 M CB 0.312 33.044 32.600 0.219 0.000 1.151 100 M HN 0.372 nan 8.290 nan 0.000 0.517 101 D N 1.584 122.010 120.400 0.043 0.000 2.084 101 D HA -0.138 4.501 4.640 -0.002 0.000 0.199 101 D C -0.055 176.199 176.300 -0.076 0.000 0.981 101 D CA 1.462 55.434 54.000 -0.046 0.000 0.841 101 D CB -0.291 40.432 40.800 -0.129 0.000 0.997 101 D HN 0.325 nan 8.370 nan 0.000 0.454 102 Y N -0.738 119.565 120.300 0.005 0.000 2.326 102 Y HA 0.388 4.937 4.550 -0.002 0.000 0.337 102 Y C -0.397 175.532 175.900 0.049 0.000 1.023 102 Y CA -0.964 57.161 58.100 0.042 0.000 1.143 102 Y CB 0.998 39.394 38.460 -0.105 0.000 1.183 102 Y HN -0.077 nan 8.280 nan 0.000 0.485 103 W N 1.393 122.718 121.300 0.042 0.000 2.689 103 W HA 0.650 5.310 4.660 -0.002 0.000 0.340 103 W C 0.328 176.894 176.519 0.078 0.000 1.060 103 W CA -1.325 56.035 57.345 0.025 0.000 1.218 103 W CB 1.434 30.880 29.460 -0.024 0.000 1.410 103 W HN 0.659 nan 8.180 nan 0.000 0.528 104 G N 1.599 110.543 108.800 0.240 0.000 2.572 104 G HA2 0.211 4.170 3.960 -0.002 0.000 0.261 104 G HA3 0.211 4.170 3.960 -0.002 0.000 0.261 104 G C 0.703 175.784 174.900 0.302 0.000 1.197 104 G CA -0.423 44.788 45.100 0.185 0.000 0.870 104 G HN 0.524 nan 8.290 nan 0.000 0.548 105 Q N 0.224 120.145 119.800 0.201 0.000 2.500 105 Q HA 0.167 4.506 4.340 -0.002 0.000 0.213 105 Q C 0.889 176.982 176.000 0.154 0.000 0.974 105 Q CA 0.970 56.898 55.803 0.209 0.000 0.918 105 Q CB -0.651 28.161 28.738 0.124 0.000 0.980 105 Q HN 1.836 nan 8.270 nan 0.000 0.505 106 G N -0.033 108.760 108.800 -0.010 0.000 2.690 106 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.686 106 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.686 106 G C -0.939 173.846 174.900 -0.192 0.000 1.277 106 G CA -0.273 44.542 45.100 -0.475 0.000 0.799 106 G HN 0.243 nan 8.290 nan 0.000 0.613 107 T N 0.818 115.290 114.554 -0.136 0.000 2.840 107 T HA 0.592 4.941 4.350 -0.002 0.000 0.287 107 T C 0.221 174.957 174.700 0.061 0.000 0.991 107 T CA 0.215 62.324 62.100 0.015 0.000 0.964 107 T CB 1.618 70.541 68.868 0.092 0.000 0.954 107 T HN 1.094 nan 8.240 nan 0.000 0.438 108 S N 2.802 118.530 115.700 0.045 0.000 2.474 108 S HA 0.469 4.938 4.470 -0.002 0.000 0.276 108 S C -0.124 174.548 174.600 0.119 0.000 1.227 108 S CA -0.497 57.749 58.200 0.077 0.000 1.050 108 S CB 0.037 63.267 63.200 0.050 0.000 0.939 108 S HN 0.494 nan 8.310 nan 0.000 0.490 109 V N 5.685 125.711 119.914 0.187 0.000 2.409 109 V HA 0.458 4.577 4.120 -0.002 0.000 0.291 109 V C -0.051 176.144 176.094 0.169 0.000 1.020 109 V CA -0.619 61.790 62.300 0.183 0.000 0.848 109 V CB 1.910 33.889 31.823 0.261 0.000 0.990 109 V HN 0.905 nan 8.190 nan 0.000 0.430 110 T N 4.504 119.143 114.554 0.143 0.000 2.809 110 T HA 0.552 4.901 4.350 -0.002 0.000 0.284 110 T C -0.472 174.327 174.700 0.165 0.000 0.992 110 T CA -0.396 61.807 62.100 0.170 0.000 0.957 110 T CB 1.497 70.478 68.868 0.188 0.000 0.942 110 T HN 0.327 nan 8.240 nan 0.000 0.439 111 V N 3.043 123.050 119.914 0.155 0.000 2.350 111 V HA 0.768 4.887 4.120 -0.002 0.000 0.285 111 V C -0.045 176.117 176.094 0.113 0.000 1.014 111 V CA -0.528 61.844 62.300 0.120 0.000 0.831 111 V CB 1.240 33.117 31.823 0.090 0.000 1.000 111 V HN 0.894 nan 8.190 nan 0.000 0.433 112 S N 2.606 118.371 115.700 0.108 0.000 2.550 112 S HA 0.461 4.930 4.470 -0.002 0.000 0.270 112 S C 0.557 175.131 174.600 -0.045 0.000 1.145 112 S CA 0.145 58.359 58.200 0.023 0.000 0.852 112 S CB 2.247 65.463 63.200 0.027 0.000 1.119 112 S HN 0.939 nan 8.310 nan 0.000 0.465 113 S N 2.065 117.700 115.700 -0.109 0.000 2.597 113 S HA 0.512 4.981 4.470 -0.002 0.000 0.224 113 S C 0.638 175.125 174.600 -0.189 0.000 0.955 113 S CA 0.039 58.177 58.200 -0.104 0.000 0.933 113 S CB -0.125 63.032 63.200 -0.073 0.000 0.788 113 S HN 1.024 nan 8.310 nan 0.000 0.488 114 A N 2.545 125.130 122.820 -0.392 0.000 2.371 114 A HA 0.518 4.837 4.320 -0.002 0.000 0.257 114 A C 0.460 177.797 177.584 -0.412 0.000 1.089 114 A CA -0.711 50.970 52.037 -0.594 0.000 0.794 114 A CB 0.368 18.580 19.000 -1.313 0.000 1.029 114 A HN 0.664 nan 8.150 nan 0.000 0.488 115 K N 0.886 121.174 120.400 -0.186 0.000 2.139 115 K HA 0.477 4.796 4.320 -0.002 0.000 0.243 115 K C -0.783 175.938 176.600 0.202 0.000 0.983 115 K CA -0.461 55.844 56.287 0.030 0.000 0.890 115 K CB 0.724 33.242 32.500 0.029 0.000 1.090 115 K HN 0.408 nan 8.250 nan 0.000 0.445 116 T N 2.034 116.755 114.554 0.278 0.000 2.793 116 T HA 0.024 4.373 4.350 -0.002 0.000 0.289 116 T C -0.064 174.801 174.700 0.276 0.000 0.956 116 T CA 0.333 62.641 62.100 0.346 0.000 1.177 116 T CB -0.124 68.886 68.868 0.236 0.000 0.897 116 T HN 0.652 nan 8.240 nan 0.000 0.533 117 T N 4.393 119.144 114.554 0.328 0.000 2.921 117 T HA 0.545 4.894 4.350 -0.002 0.000 0.297 117 T C -3.006 171.772 174.700 0.129 0.000 1.013 117 T CA -2.344 59.877 62.100 0.201 0.000 0.990 117 T CB 2.012 70.962 68.868 0.136 0.000 1.023 117 T HN 0.195 nan 8.240 nan 0.000 0.447 118 P HA 0.375 nan 4.420 nan 0.000 0.274 118 P C -2.703 174.542 177.300 -0.092 0.000 1.237 118 P CA -1.525 61.531 63.100 -0.073 0.000 0.793 118 P CB 0.173 31.897 31.700 0.039 0.000 0.977 119 P HA 0.165 nan 4.420 nan 0.000 0.279 119 P C -0.609 176.638 177.300 -0.088 0.000 1.252 119 P CA -0.305 62.768 63.100 -0.045 0.000 0.811 119 P CB 0.738 32.380 31.700 -0.097 0.000 1.035 120 S N 0.357 115.996 115.700 -0.101 0.000 2.442 120 S HA 0.352 4.821 4.470 -0.002 0.000 0.297 120 S C -0.028 174.284 174.600 -0.479 0.000 1.131 120 S CA -0.610 57.409 58.200 -0.302 0.000 1.092 120 S CB 0.753 63.776 63.200 -0.295 0.000 0.998 120 S HN 0.194 nan 8.310 nan 0.000 0.478 121 V N 4.645 124.252 119.914 -0.511 0.000 2.370 121 V HA 0.398 4.517 4.120 -0.002 0.000 0.279 121 V C -1.243 174.568 176.094 -0.471 0.000 1.029 121 V CA -0.561 61.514 62.300 -0.375 0.000 0.870 121 V CB 0.201 31.896 31.823 -0.213 0.000 0.984 121 V HN 0.774 nan 8.190 nan 0.000 0.451 122 Y N 6.331 126.652 120.300 0.035 0.000 2.393 122 Y HA 0.528 5.077 4.550 -0.002 0.000 0.341 122 Y C -2.136 173.800 175.900 0.061 0.000 0.988 122 Y CA -3.158 54.969 58.100 0.045 0.000 1.078 122 Y CB 1.897 40.385 38.460 0.045 0.000 1.203 122 Y HN 0.417 nan 8.280 nan 0.000 0.453 123 P HA 0.188 nan 4.420 nan 0.000 0.275 123 P C -0.934 176.465 177.300 0.165 0.000 1.227 123 P CA -0.066 63.143 63.100 0.181 0.000 0.781 123 P CB 1.405 33.208 31.700 0.171 0.000 0.906 124 L N 2.643 123.954 121.223 0.146 0.000 2.301 124 L HA 0.604 4.943 4.340 -0.002 0.000 0.278 124 L C 0.393 177.290 176.870 0.046 0.000 1.022 124 L CA -0.606 54.291 54.840 0.095 0.000 0.854 124 L CB 1.172 43.285 42.059 0.091 0.000 1.226 124 L HN 0.393 nan 8.230 nan 0.000 0.429 125 A N 5.364 128.220 122.820 0.061 0.000 2.355 125 A HA 0.962 5.281 4.320 -0.002 0.000 0.324 125 A C -2.507 175.116 177.584 0.065 0.000 1.117 125 A CA -1.200 50.870 52.037 0.055 0.000 0.785 125 A CB 1.310 20.429 19.000 0.198 0.000 1.254 125 A HN 0.437 nan 8.150 nan 0.000 0.453 126 P HA 0.502 nan 4.420 nan 0.000 0.284 126 P C -0.837 176.531 177.300 0.115 0.000 1.258 126 P CA -0.452 62.688 63.100 0.066 0.000 0.824 126 P CB 1.919 33.643 31.700 0.040 0.000 1.038 127 V N 2.102 122.063 119.914 0.078 0.000 4.346 127 V HA 0.026 4.145 4.120 -0.002 0.000 0.603 127 V C 0.881 177.004 176.094 0.049 0.000 1.862 127 V CA -0.224 62.121 62.300 0.075 0.000 2.819 127 V CB -0.146 31.722 31.823 0.074 0.000 0.917 127 V HN 0.805 nan 8.190 nan 0.000 0.608 128 C N 0.810 120.136 119.300 0.043 0.000 2.514 128 C HA 0.602 5.061 4.460 -0.002 0.000 0.271 128 C C 1.692 176.699 174.990 0.029 0.000 1.399 128 C CA 1.376 60.412 59.018 0.029 0.000 1.765 128 C CB -1.176 26.578 27.740 0.023 0.000 1.893 128 C HN 1.056 nan 8.230 nan 0.000 0.531 129 G N 0.179 109.001 108.800 0.038 0.000 2.104 129 G HA2 0.097 4.056 3.960 -0.002 0.000 0.055 129 G HA3 0.097 4.056 3.960 -0.002 0.000 0.055 129 G C -0.964 173.960 174.900 0.040 0.000 0.815 129 G CA 0.369 45.489 45.100 0.033 0.000 1.125 129 G HN 0.439 nan 8.290 nan 0.000 0.379 130 D N 0.393 120.815 120.400 0.036 0.000 2.595 130 D HA 0.489 5.128 4.640 -0.002 0.000 0.268 130 D C 0.166 176.494 176.300 0.047 0.000 1.181 130 D CA 0.497 54.520 54.000 0.039 0.000 1.085 130 D CB 0.449 41.265 40.800 0.026 0.000 1.186 130 D HN 0.697 nan 8.370 nan 0.000 0.621 131 T N -2.379 112.203 114.554 0.046 0.000 2.727 131 T HA 0.188 4.537 4.350 -0.002 0.000 0.295 131 T C 0.748 175.468 174.700 0.033 0.000 0.915 131 T CA -0.521 61.608 62.100 0.048 0.000 1.066 131 T CB 0.454 69.353 68.868 0.053 0.000 0.891 131 T HN 0.462 nan 8.240 nan 0.000 0.516 132 T N 2.469 117.040 114.554 0.030 0.000 3.169 132 T HA 0.473 4.822 4.350 -0.002 0.000 0.250 132 T C 0.715 175.426 174.700 0.018 0.000 1.111 132 T CA 0.352 62.464 62.100 0.021 0.000 1.010 132 T CB -0.794 68.084 68.868 0.017 0.000 0.984 132 T HN 1.020 nan 8.240 nan 0.000 0.537 133 G N -0.486 108.327 108.800 0.021 0.000 2.506 133 G HA2 0.381 4.340 3.960 -0.002 0.000 0.292 133 G HA3 0.381 4.340 3.960 -0.002 0.000 0.292 133 G C 0.419 175.332 174.900 0.022 0.000 1.425 133 G CA 0.107 45.218 45.100 0.017 0.000 0.788 133 G HN 0.079 nan 8.290 nan 0.000 0.490 134 S N -1.086 114.625 115.700 0.018 0.000 2.603 134 S HA 0.291 4.760 4.470 -0.002 0.000 0.220 134 S C 0.892 175.505 174.600 0.022 0.000 0.967 134 S CA 0.680 58.893 58.200 0.021 0.000 0.920 134 S CB 0.037 63.246 63.200 0.016 0.000 0.773 134 S HN 0.545 nan 8.310 nan 0.000 0.529 135 S N 0.539 116.248 115.700 0.015 0.000 2.578 135 S HA 0.742 5.211 4.470 -0.002 0.000 0.301 135 S C -0.947 173.655 174.600 0.004 0.000 1.091 135 S CA -0.638 57.565 58.200 0.004 0.000 1.032 135 S CB 1.946 65.141 63.200 -0.008 0.000 1.064 135 S HN 0.303 nan 8.310 nan 0.000 0.508 136 V N 2.328 122.231 119.914 -0.018 0.000 2.760 136 V HA 0.641 4.760 4.120 -0.002 0.000 0.309 136 V C -1.053 174.959 176.094 -0.136 0.000 1.077 136 V CA -0.249 62.025 62.300 -0.043 0.000 0.910 136 V CB 2.328 34.164 31.823 0.022 0.000 1.008 136 V HN 0.914 nan 8.190 nan 0.000 0.424 137 T N 7.902 122.367 114.554 -0.148 0.000 2.770 137 T HA 0.653 5.002 4.350 -0.002 0.000 0.283 137 T C -0.864 173.678 174.700 -0.263 0.000 0.988 137 T CA -0.369 61.618 62.100 -0.189 0.000 0.957 137 T CB 0.933 69.744 68.868 -0.096 0.000 0.930 137 T HN 0.387 nan 8.240 nan 0.000 0.443 138 L N 2.257 123.252 121.223 -0.379 0.000 2.303 138 L HA 0.969 5.308 4.340 -0.002 0.000 0.266 138 L C 0.706 177.417 176.870 -0.266 0.000 1.011 138 L CA -0.510 54.098 54.840 -0.387 0.000 0.818 138 L CB 1.471 43.178 42.059 -0.587 0.000 1.326 138 L HN 0.855 nan 8.230 nan 0.000 0.435 139 G N -0.679 108.108 108.800 -0.021 0.000 2.663 139 G HA2 0.563 4.522 3.960 -0.002 0.000 0.299 139 G HA3 0.563 4.522 3.960 -0.002 0.000 0.299 139 G C -2.102 173.032 174.900 0.390 0.000 1.372 139 G CA -0.301 44.936 45.100 0.228 0.000 0.781 139 G HN 0.575 nan 8.290 nan 0.000 0.491 140 c N -0.208 118.628 118.600 0.392 0.000 2.481 140 c HA 0.578 5.147 4.570 -0.002 0.000 0.324 140 c C -0.491 173.712 174.090 0.189 0.000 1.170 140 c CA -0.586 55.882 56.329 0.232 0.000 1.361 140 c CB 0.604 43.165 42.510 0.084 0.000 1.977 140 c HN 0.747 nan 8.230 nan 0.000 0.459 141 L N 5.366 126.697 121.223 0.181 0.000 2.261 141 L HA 0.521 4.860 4.340 -0.002 0.000 0.289 141 L C -0.301 176.668 176.870 0.165 0.000 1.059 141 L CA 0.389 55.345 54.840 0.194 0.000 0.816 141 L CB 0.795 42.998 42.059 0.239 0.000 1.191 141 L HN 0.522 nan 8.230 nan 0.000 0.431 142 V N 6.205 126.207 119.914 0.147 0.000 2.304 142 V HA 0.302 4.421 4.120 -0.002 0.000 0.262 142 V C 0.301 176.538 176.094 0.238 0.000 1.061 142 V CA -0.523 61.839 62.300 0.104 0.000 0.872 142 V CB 0.349 32.189 31.823 0.029 0.000 1.077 142 V HN 0.697 nan 8.190 nan 0.000 0.480 143 K N 3.493 124.018 120.400 0.209 0.000 2.182 143 K HA 0.606 4.925 4.320 -0.002 0.000 0.262 143 K C 0.692 177.425 176.600 0.222 0.000 0.957 143 K CA 0.128 56.566 56.287 0.251 0.000 0.842 143 K CB 1.475 34.165 32.500 0.317 0.000 1.099 143 K HN 0.857 nan 8.250 nan 0.000 0.438 144 G N 3.861 112.766 108.800 0.176 0.000 2.351 144 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.297 144 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.297 144 G C -0.802 174.186 174.900 0.148 0.000 1.054 144 G CA 0.868 46.035 45.100 0.113 0.000 1.123 144 G HN 0.666 nan 8.290 nan 0.000 0.512 145 Y N -1.801 118.550 120.300 0.085 0.000 2.621 145 Y HA 0.900 5.449 4.550 -0.002 0.000 0.334 145 Y C -0.462 175.600 175.900 0.269 0.000 1.074 145 Y CA -3.146 54.949 58.100 -0.008 0.000 1.149 145 Y CB 1.563 39.846 38.460 -0.296 0.000 1.302 145 Y HN 0.499 nan 8.280 nan 0.000 0.501 146 F N 2.580 122.679 119.950 0.248 0.000 2.652 146 F HA 0.551 5.077 4.527 -0.002 0.000 0.320 146 F C -3.043 173.013 175.800 0.427 0.000 1.115 146 F CA -1.755 56.435 58.000 0.317 0.000 1.053 146 F CB 2.218 41.342 39.000 0.207 0.000 1.297 146 F HN 0.468 nan 8.300 nan 0.000 0.471 147 P HA 0.273 nan 4.420 nan 0.000 0.321 147 P C -1.057 176.100 177.300 -0.238 0.000 1.304 147 P CA -0.303 62.229 63.100 -0.946 0.000 0.759 147 P CB 1.326 32.414 31.700 -1.021 0.000 1.385 148 E N 0.152 120.075 120.200 -0.461 0.000 2.390 148 E HA 0.221 4.570 4.350 -0.002 0.000 0.261 148 E C -1.655 174.861 176.600 -0.141 0.000 1.076 148 E CA -0.903 55.364 56.400 -0.221 0.000 0.905 148 E CB 0.006 29.455 29.700 -0.418 0.000 0.984 148 E HN 0.456 nan 8.360 nan 0.000 0.427 149 P HA 0.418 nan 4.420 nan 0.000 0.342 149 P C -1.093 176.181 177.300 -0.044 0.000 1.231 149 P CA -0.500 62.592 63.100 -0.014 0.000 0.801 149 P CB 1.164 32.837 31.700 -0.045 0.000 1.419 150 V N -4.032 115.803 119.914 -0.131 0.000 3.012 150 V HA 0.760 4.879 4.120 -0.002 0.000 0.307 150 V C -0.287 175.728 176.094 -0.131 0.000 1.166 150 V CA -0.647 61.530 62.300 -0.205 0.000 0.974 150 V CB 0.965 32.498 31.823 -0.484 0.000 1.040 150 V HN 0.867 nan 8.190 nan 0.000 0.428 151 T N 1.018 115.504 114.554 -0.114 0.000 2.949 151 T HA 0.889 5.239 4.350 -0.002 0.000 0.287 151 T C -0.810 173.827 174.700 -0.105 0.000 1.034 151 T CA -0.802 61.247 62.100 -0.085 0.000 1.018 151 T CB 1.968 70.792 68.868 -0.072 0.000 1.135 151 T HN 1.050 nan 8.240 nan 0.000 0.532 152 L N 1.385 122.555 121.223 -0.088 0.000 2.543 152 L HA 0.637 4.976 4.340 -0.002 0.000 0.265 152 L C -0.416 176.374 176.870 -0.133 0.000 0.945 152 L CA -0.290 54.465 54.840 -0.141 0.000 0.869 152 L CB 2.327 44.330 42.059 -0.093 0.000 1.294 152 L HN 1.266 nan 8.230 nan 0.000 0.405 153 T N -0.990 113.412 114.554 -0.252 0.000 2.864 153 T HA 0.675 5.024 4.350 -0.002 0.000 0.289 153 T C -1.564 172.903 174.700 -0.389 0.000 1.082 153 T CA -0.608 61.399 62.100 -0.156 0.000 1.009 153 T CB 1.521 70.349 68.868 -0.066 0.000 1.234 153 T HN 0.417 nan 8.240 nan 0.000 0.526 154 W N 0.770 122.055 121.300 -0.025 0.000 2.683 154 W HA 0.560 5.219 4.660 -0.002 0.000 0.329 154 W C -0.180 176.331 176.519 -0.013 0.000 1.037 154 W CA -0.375 56.958 57.345 -0.021 0.000 1.232 154 W CB 1.048 30.489 29.460 -0.031 0.000 1.390 154 W HN 0.855 nan 8.180 nan 0.000 0.465 155 N N 1.963 120.767 118.700 0.174 0.000 2.725 155 N HA -0.243 4.496 4.740 -0.002 0.000 0.251 155 N C 0.384 175.930 175.510 0.060 0.000 1.031 155 N CA 1.614 54.732 53.050 0.113 0.000 0.720 155 N CB -1.585 36.985 38.487 0.138 0.000 0.930 155 N HN 0.522 nan 8.380 nan 0.000 0.543 156 S N -3.272 112.437 115.700 0.016 0.000 3.257 156 S HA -0.194 4.275 4.470 -0.002 0.000 0.300 156 S C 1.374 175.980 174.600 0.010 0.000 1.275 156 S CA 2.008 60.206 58.200 -0.004 0.000 1.023 156 S CB -1.403 61.796 63.200 -0.001 0.000 1.180 156 S HN 1.678 nan 8.310 nan 0.000 0.660 157 G N -1.131 107.692 108.800 0.038 0.000 2.255 157 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.196 157 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.196 157 G C 0.784 175.714 174.900 0.050 0.000 0.998 157 G CA 0.653 45.778 45.100 0.042 0.000 0.656 157 G HN 0.636 nan 8.290 nan 0.000 0.490 158 S N -0.095 115.639 115.700 0.057 0.000 2.359 158 S HA 0.087 4.556 4.470 -0.002 0.000 0.224 158 S C 1.166 175.798 174.600 0.053 0.000 1.035 158 S CA 0.818 59.048 58.200 0.050 0.000 1.018 158 S CB -0.154 63.078 63.200 0.054 0.000 0.876 158 S HN 0.448 nan 8.310 nan 0.000 0.448 159 L N 2.316 123.590 121.223 0.085 0.000 2.282 159 L HA 0.246 4.585 4.340 -0.002 0.000 0.287 159 L C 0.941 177.845 176.870 0.057 0.000 1.075 159 L CA -0.399 54.475 54.840 0.058 0.000 0.839 159 L CB 0.963 43.060 42.059 0.064 0.000 1.219 159 L HN 0.265 nan 8.230 nan 0.000 0.434 160 S N -0.810 114.897 115.700 0.012 0.000 2.539 160 S HA 0.128 4.597 4.470 -0.002 0.000 0.226 160 S C 0.783 175.351 174.600 -0.053 0.000 1.054 160 S CA -0.396 57.803 58.200 -0.002 0.000 0.910 160 S CB 0.419 63.619 63.200 -0.000 0.000 0.818 160 S HN 0.440 nan 8.310 nan 0.000 0.490 161 S N 1.284 116.944 115.700 -0.066 0.000 2.565 161 S HA 0.577 5.046 4.470 -0.002 0.000 0.274 161 S C 1.035 175.545 174.600 -0.150 0.000 1.309 161 S CA 0.055 58.197 58.200 -0.096 0.000 1.043 161 S CB 0.794 63.954 63.200 -0.067 0.000 0.939 161 S HN 1.154 nan 8.310 nan 0.000 0.504 162 G N 1.114 109.793 108.800 -0.202 0.000 2.176 162 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.252 162 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.252 162 G C -0.136 174.538 174.900 -0.377 0.000 1.024 162 G CA -0.041 44.903 45.100 -0.260 0.000 0.755 162 G HN 0.666 nan 8.290 nan 0.000 0.507 163 V N 0.469 120.136 119.914 -0.413 0.000 2.398 163 V HA 0.628 4.747 4.120 -0.002 0.000 0.286 163 V C 0.052 175.852 176.094 -0.490 0.000 1.026 163 V CA -0.647 61.438 62.300 -0.358 0.000 0.868 163 V CB 1.539 33.279 31.823 -0.139 0.000 0.982 163 V HN 0.432 nan 8.190 nan 0.000 0.443 164 H N 1.546 120.532 119.070 -0.139 0.000 2.658 164 H HA 0.544 5.099 4.556 -0.002 0.000 0.337 164 H C -0.460 174.682 175.328 -0.309 0.000 1.009 164 H CA -0.395 55.470 56.048 -0.306 0.000 1.231 164 H CB 1.775 31.259 29.762 -0.464 0.000 1.508 164 H HN 0.583 nan 8.280 nan 0.000 0.517 165 T N 4.660 119.099 114.554 -0.191 0.000 2.809 165 T HA 0.265 4.614 4.350 -0.002 0.000 0.296 165 T C -0.317 174.299 174.700 -0.140 0.000 1.015 165 T CA -0.658 61.418 62.100 -0.041 0.000 0.954 165 T CB -0.010 68.892 68.868 0.057 0.000 0.950 165 T HN 0.221 nan 8.240 nan 0.000 0.450 166 F N 4.272 124.295 119.950 0.122 0.000 2.403 166 F HA 0.405 4.931 4.527 -0.002 0.000 0.320 166 F C -1.233 174.628 175.800 0.102 0.000 1.176 166 F CA -2.034 56.025 58.000 0.098 0.000 1.206 166 F CB -0.038 39.013 39.000 0.084 0.000 1.235 166 F HN 0.313 nan 8.300 nan 0.000 0.565 167 P HA 0.262 nan 4.420 nan 0.000 0.274 167 P C -1.218 176.219 177.300 0.227 0.000 1.237 167 P CA -0.419 62.805 63.100 0.207 0.000 0.793 167 P CB 0.847 32.650 31.700 0.170 0.000 0.977 168 A N 1.625 124.581 122.820 0.227 0.000 2.340 168 A HA 0.516 4.835 4.320 -0.002 0.000 0.268 168 A C 0.317 178.043 177.584 0.237 0.000 1.100 168 A CA -0.433 51.764 52.037 0.268 0.000 0.803 168 A CB 0.179 19.379 19.000 0.334 0.000 1.043 168 A HN 0.473 nan 8.150 nan 0.000 0.488 169 V N 0.232 120.256 119.914 0.184 0.000 2.919 169 V HA 0.764 4.883 4.120 -0.002 0.000 0.316 169 V C -0.615 175.487 176.094 0.014 0.000 1.077 169 V CA -1.035 61.323 62.300 0.097 0.000 0.977 169 V CB 1.550 33.404 31.823 0.051 0.000 1.039 169 V HN 0.806 nan 8.190 nan 0.000 0.441 170 L N 3.350 124.523 121.223 -0.083 0.000 2.264 170 L HA 0.531 4.870 4.340 -0.002 0.000 0.287 170 L C -0.010 176.768 176.870 -0.153 0.000 1.039 170 L CA 0.166 54.855 54.840 -0.253 0.000 0.829 170 L CB 0.605 42.479 42.059 -0.308 0.000 1.211 170 L HN 0.883 nan 8.230 nan 0.000 0.427 171 Q N 3.082 122.800 119.800 -0.138 0.000 2.372 171 Q HA 0.292 4.631 4.340 -0.002 0.000 0.259 171 Q C 0.327 176.272 176.000 -0.092 0.000 0.993 171 Q CA -0.450 55.303 55.803 -0.082 0.000 0.854 171 Q CB 1.224 29.937 28.738 -0.042 0.000 1.231 171 Q HN 0.708 nan 8.270 nan 0.000 0.462 172 S N 3.296 118.948 115.700 -0.081 0.000 3.292 172 S HA -0.235 4.234 4.470 -0.002 0.000 0.360 172 S C -0.213 174.326 174.600 -0.102 0.000 0.930 172 S CA 1.066 59.221 58.200 -0.076 0.000 1.317 172 S CB -1.317 61.852 63.200 -0.052 0.000 0.920 172 S HN 1.022 nan 8.310 nan 0.000 0.540 173 D N -1.514 118.804 120.400 -0.137 0.000 2.705 173 D HA -0.214 4.425 4.640 -0.002 0.000 0.187 173 D C 0.115 176.293 176.300 -0.203 0.000 1.015 173 D CA 1.897 55.791 54.000 -0.176 0.000 1.030 173 D CB -0.768 39.934 40.800 -0.163 0.000 1.100 173 D HN 0.647 nan 8.370 nan 0.000 0.439 174 L N -0.422 120.699 121.223 -0.169 0.000 2.319 174 L HA 0.612 4.951 4.340 -0.002 0.000 0.267 174 L C -0.179 176.560 176.870 -0.219 0.000 1.011 174 L CA -1.152 53.632 54.840 -0.095 0.000 0.818 174 L CB 0.991 43.036 42.059 -0.024 0.000 1.316 174 L HN -0.128 nan 8.230 nan 0.000 0.432 175 Y N -0.373 119.759 120.300 -0.279 0.000 2.352 175 Y HA 0.510 5.059 4.550 -0.002 0.000 0.326 175 Y C 0.298 175.922 175.900 -0.460 0.000 1.166 175 Y CA -0.277 57.540 58.100 -0.471 0.000 1.182 175 Y CB 2.019 39.989 38.460 -0.817 0.000 1.216 175 Y HN 0.410 nan 8.280 nan 0.000 0.474 176 T N 4.413 118.986 114.554 0.032 0.000 2.909 176 T HA 0.684 5.033 4.350 -0.002 0.000 0.299 176 T C -1.438 173.428 174.700 0.276 0.000 1.073 176 T CA -0.762 61.454 62.100 0.193 0.000 0.999 176 T CB 1.540 70.485 68.868 0.129 0.000 1.098 176 T HN 0.629 nan 8.240 nan 0.000 0.477 177 L N 0.239 121.656 121.223 0.323 0.000 2.720 177 L HA 0.897 5.236 4.340 -0.002 0.000 0.261 177 L C -1.708 175.309 176.870 0.245 0.000 1.046 177 L CA -0.515 54.499 54.840 0.290 0.000 0.886 177 L CB 2.128 44.392 42.059 0.341 0.000 1.493 177 L HN 0.686 nan 8.230 nan 0.000 0.407 178 S N 0.750 116.614 115.700 0.274 0.000 2.546 178 S HA 0.719 5.188 4.470 -0.002 0.000 0.274 178 S C -1.362 173.509 174.600 0.451 0.000 1.121 178 S CA -0.523 57.847 58.200 0.283 0.000 0.887 178 S CB 1.894 65.189 63.200 0.158 0.000 1.094 178 S HN 0.745 nan 8.310 nan 0.000 0.474 179 S N 1.291 117.243 115.700 0.419 0.000 2.570 179 S HA 0.884 5.353 4.470 -0.002 0.000 0.286 179 S C -0.952 173.950 174.600 0.503 0.000 1.099 179 S CA -0.425 58.064 58.200 0.483 0.000 0.913 179 S CB 1.228 64.704 63.200 0.459 0.000 1.085 179 S HN 0.960 nan 8.310 nan 0.000 0.480 180 S N 1.505 117.418 115.700 0.356 0.000 2.618 180 S HA 0.854 5.323 4.470 -0.002 0.000 0.277 180 S C -1.164 173.219 174.600 -0.361 0.000 1.138 180 S CA -0.733 57.495 58.200 0.047 0.000 0.844 180 S CB 1.314 64.613 63.200 0.164 0.000 1.127 180 S HN 1.420 nan 8.310 nan 0.000 0.474 181 V N 0.724 120.224 119.914 -0.689 0.000 2.808 181 V HA 0.755 4.874 4.120 -0.002 0.000 0.308 181 V C -1.333 174.479 176.094 -0.470 0.000 1.099 181 V CA -0.110 61.736 62.300 -0.756 0.000 0.920 181 V CB 2.121 33.148 31.823 -1.327 0.000 1.014 181 V HN 1.122 nan 8.190 nan 0.000 0.425 182 T N 6.349 120.720 114.554 -0.305 0.000 2.772 182 T HA 0.663 5.012 4.350 -0.002 0.000 0.288 182 T C -0.376 174.221 174.700 -0.172 0.000 0.994 182 T CA -0.165 61.816 62.100 -0.199 0.000 0.951 182 T CB 1.108 69.915 68.868 -0.103 0.000 0.933 182 T HN 1.210 nan 8.240 nan 0.000 0.447 183 V N 0.914 120.736 119.914 -0.153 0.000 3.074 183 V HA 0.872 4.991 4.120 -0.002 0.000 0.314 183 V C 0.386 176.462 176.094 -0.030 0.000 1.117 183 V CA -1.257 60.991 62.300 -0.088 0.000 1.014 183 V CB 1.424 33.199 31.823 -0.079 0.000 1.057 183 V HN 0.865 nan 8.190 nan 0.000 0.438 184 T N -0.207 114.348 114.554 0.002 0.000 2.926 184 T HA 0.172 4.521 4.350 -0.002 0.000 0.307 184 T C 1.109 175.848 174.700 0.065 0.000 1.059 184 T CA 0.530 62.645 62.100 0.025 0.000 1.122 184 T CB 0.813 69.696 68.868 0.025 0.000 0.972 184 T HN 0.890 nan 8.240 nan 0.000 0.545 185 S N 1.857 117.599 115.700 0.070 0.000 2.419 185 S HA -0.097 4.372 4.470 -0.002 0.000 0.233 185 S C 2.256 176.919 174.600 0.105 0.000 1.016 185 S CA 1.124 59.389 58.200 0.109 0.000 0.974 185 S CB -0.443 62.807 63.200 0.084 0.000 0.786 185 S HN 0.894 nan 8.310 nan 0.000 0.492 186 S N 1.000 116.742 115.700 0.071 0.000 2.481 186 S HA -0.029 4.440 4.470 -0.002 0.000 0.231 186 S C 1.712 176.353 174.600 0.069 0.000 0.996 186 S CA 0.834 59.067 58.200 0.054 0.000 0.942 186 S CB -0.485 62.737 63.200 0.036 0.000 0.768 186 S HN 0.471 nan 8.310 nan 0.000 0.520 187 T N 0.122 114.736 114.554 0.100 0.000 2.985 187 T HA 0.067 4.416 4.350 -0.002 0.000 0.266 187 T C -0.078 174.750 174.700 0.214 0.000 1.076 187 T CA 0.556 62.731 62.100 0.125 0.000 1.135 187 T CB -0.026 68.906 68.868 0.107 0.000 0.890 187 T HN 0.650 nan 8.240 nan 0.000 0.480 188 W N 2.404 123.708 121.300 0.007 0.000 2.915 188 W HA 0.449 5.108 4.660 -0.002 0.000 0.337 188 W C -2.430 174.097 176.519 0.013 0.000 1.102 188 W CA -2.112 55.241 57.345 0.013 0.000 1.224 188 W CB 1.619 31.087 29.460 0.012 0.000 1.416 188 W HN -0.259 nan 8.180 nan 0.000 0.503 189 P HA 0.016 nan 4.420 nan 0.000 0.253 189 P C 0.849 177.947 177.300 -0.336 0.000 1.459 189 P CA 0.479 62.996 63.100 -0.971 0.000 0.908 189 P CB 0.834 31.811 31.700 -1.204 0.000 1.470 190 S N -0.392 115.218 115.700 -0.150 0.000 2.383 190 S HA -0.087 4.382 4.470 -0.002 0.000 0.227 190 S C 0.989 175.581 174.600 -0.014 0.000 1.026 190 S CA 0.945 59.104 58.200 -0.068 0.000 0.981 190 S CB -0.223 62.960 63.200 -0.028 0.000 0.818 190 S HN 0.171 nan 8.310 nan 0.000 0.472 191 Q N 1.511 121.336 119.800 0.042 0.000 2.316 191 Q HA 0.460 4.799 4.340 -0.002 0.000 0.264 191 Q C -0.622 175.477 176.000 0.164 0.000 0.987 191 Q CA -0.384 55.472 55.803 0.087 0.000 0.852 191 Q CB 1.891 30.687 28.738 0.097 0.000 1.287 191 Q HN 0.413 nan 8.270 nan 0.000 0.448 192 S N 1.288 117.078 115.700 0.149 0.000 2.572 192 S HA 0.561 5.030 4.470 -0.002 0.000 0.279 192 S C -0.267 174.487 174.600 0.257 0.000 1.341 192 S CA -0.648 57.679 58.200 0.213 0.000 1.043 192 S CB 0.767 64.051 63.200 0.141 0.000 0.887 192 S HN 0.370 nan 8.310 nan 0.000 0.516 193 V N 2.946 123.059 119.914 0.333 0.000 2.531 193 V HA 0.600 4.719 4.120 -0.002 0.000 0.301 193 V C -0.282 176.000 176.094 0.313 0.000 1.034 193 V CA -0.527 61.951 62.300 0.296 0.000 0.865 193 V CB 1.897 33.828 31.823 0.179 0.000 0.995 193 V HN 1.098 nan 8.190 nan 0.000 0.424 194 T N 3.240 117.965 114.554 0.284 0.000 2.928 194 T HA 0.365 4.714 4.350 -0.002 0.000 0.296 194 T C -0.293 174.323 174.700 -0.139 0.000 1.000 194 T CA -0.466 61.700 62.100 0.110 0.000 0.989 194 T CB 1.252 70.150 68.868 0.051 0.000 1.005 194 T HN 0.980 nan 8.240 nan 0.000 0.442 195 c N 2.855 121.154 118.600 -0.501 0.000 2.401 195 c HA 0.714 5.283 4.570 -0.002 0.000 0.365 195 c C 0.018 173.777 174.090 -0.552 0.000 1.250 195 c CA -0.981 54.688 56.329 -1.101 0.000 2.131 195 c CB -0.959 40.653 42.510 -1.496 0.000 2.445 195 c HN 0.899 nan 8.230 nan 0.000 0.550 196 N N 2.072 120.463 118.700 -0.514 0.000 2.558 196 N HA 0.526 5.265 4.740 -0.002 0.000 0.242 196 N C -0.904 174.447 175.510 -0.264 0.000 0.979 196 N CA -0.431 52.444 53.050 -0.291 0.000 0.931 196 N CB 1.630 39.996 38.487 -0.201 0.000 1.122 196 N HN 0.652 nan 8.380 nan 0.000 0.508 197 V N 1.040 120.821 119.914 -0.221 0.000 2.481 197 V HA 0.831 4.950 4.120 -0.002 0.000 0.286 197 V C 0.129 176.143 176.094 -0.133 0.000 1.042 197 V CA -0.768 61.421 62.300 -0.185 0.000 0.928 197 V CB 1.247 32.959 31.823 -0.185 0.000 0.986 197 V HN 0.692 nan 8.190 nan 0.000 0.462 198 A N 2.699 125.449 122.820 -0.117 0.000 2.374 198 A HA 0.643 4.962 4.320 -0.002 0.000 0.305 198 A C -0.747 176.811 177.584 -0.044 0.000 1.053 198 A CA -0.507 51.485 52.037 -0.075 0.000 0.726 198 A CB 1.061 20.015 19.000 -0.077 0.000 1.229 198 A HN 0.983 nan 8.150 nan 0.000 0.431 199 H N 4.403 123.393 119.070 -0.134 0.000 2.530 199 H HA 0.277 4.832 4.556 -0.002 0.000 0.246 199 H C -2.230 173.049 175.328 -0.081 0.000 1.346 199 H CA -1.838 54.128 56.048 -0.136 0.000 1.424 199 H CB 1.296 30.984 29.762 -0.123 0.000 1.445 199 H HN 0.363 nan 8.280 nan 0.000 0.511 200 P HA -0.224 nan 4.420 nan 0.000 0.218 200 P C 1.412 178.538 177.300 -0.289 0.000 1.154 200 P CA 2.194 65.160 63.100 -0.222 0.000 0.872 200 P CB 0.211 31.805 31.700 -0.176 0.000 0.790 201 A N -0.473 122.039 122.820 -0.514 0.000 1.972 201 A HA -0.161 4.158 4.320 -0.002 0.000 0.219 201 A C 2.086 179.535 177.584 -0.225 0.000 1.169 201 A CA 2.218 54.027 52.037 -0.380 0.000 0.635 201 A CB -1.229 17.527 19.000 -0.407 0.000 0.810 201 A HN 0.370 nan 8.150 nan 0.000 0.446 202 S N -2.249 113.314 115.700 -0.228 0.000 2.593 202 S HA 0.289 4.758 4.470 -0.002 0.000 0.236 202 S C 0.474 175.091 174.600 0.029 0.000 0.991 202 S CA 0.682 58.912 58.200 0.051 0.000 0.963 202 S CB -0.309 63.076 63.200 0.308 0.000 0.865 202 S HN 0.669 nan 8.310 nan 0.000 0.488 203 S N 1.212 116.889 115.700 -0.039 0.000 3.559 203 S HA -0.132 4.337 4.470 -0.002 0.000 0.369 203 S C 0.085 174.686 174.600 0.002 0.000 0.987 203 S CA 1.032 59.216 58.200 -0.027 0.000 1.187 203 S CB -2.139 61.047 63.200 -0.022 0.000 0.914 203 S HN 0.781 nan 8.310 nan 0.000 0.480 204 T N 1.686 116.256 114.554 0.026 0.000 2.855 204 T HA 0.598 4.947 4.350 -0.002 0.000 0.281 204 T C -0.035 174.665 174.700 0.001 0.000 1.007 204 T CA -0.597 61.520 62.100 0.029 0.000 1.009 204 T CB 1.572 70.482 68.868 0.070 0.000 0.983 204 T HN 0.215 nan 8.240 nan 0.000 0.455 205 K N 1.563 121.950 120.400 -0.022 0.000 2.468 205 K HA 0.744 5.063 4.320 -0.002 0.000 0.252 205 K C -1.578 174.988 176.600 -0.057 0.000 0.932 205 K CA -0.759 55.500 56.287 -0.046 0.000 0.794 205 K CB 2.407 34.880 32.500 -0.045 0.000 1.241 205 K HN 0.289 nan 8.250 nan 0.000 0.428 206 V N 1.966 121.831 119.914 -0.082 0.000 2.686 206 V HA 0.309 4.428 4.120 -0.002 0.000 0.306 206 V C -1.352 174.675 176.094 -0.112 0.000 1.065 206 V CA -0.992 61.254 62.300 -0.091 0.000 0.894 206 V CB 2.166 33.924 31.823 -0.108 0.000 1.004 206 V HN 0.706 nan 8.190 nan 0.000 0.424 207 D N 3.126 123.470 120.400 -0.093 0.000 2.344 207 D HA 0.523 5.162 4.640 -0.002 0.000 0.239 207 D C -0.455 175.795 176.300 -0.083 0.000 1.064 207 D CA -0.484 53.456 54.000 -0.100 0.000 0.829 207 D CB 2.131 42.891 40.800 -0.068 0.000 1.129 207 D HN 0.382 nan 8.370 nan 0.000 0.506 208 K N 1.736 122.072 120.400 -0.106 0.000 2.425 208 K HA 0.224 4.543 4.320 -0.002 0.000 0.259 208 K C -0.584 176.016 176.600 0.001 0.000 0.978 208 K CA -0.730 55.526 56.287 -0.052 0.000 0.883 208 K CB 0.940 33.403 32.500 -0.062 0.000 1.110 208 K HN 0.109 nan 8.250 nan 0.000 0.436 209 K N 4.779 125.210 120.400 0.051 0.000 2.297 209 K HA 0.222 4.541 4.320 -0.002 0.000 0.286 209 K C -0.691 176.015 176.600 0.176 0.000 1.053 209 K CA -0.526 55.830 56.287 0.116 0.000 0.940 209 K CB 0.441 33.002 32.500 0.102 0.000 1.019 209 K HN 0.498 nan 8.250 nan 0.000 0.475 210 I N 6.032 126.759 120.570 0.262 0.000 2.301 210 I HA 0.067 4.236 4.170 -0.002 0.000 0.292 210 I C -0.178 176.252 176.117 0.523 0.000 1.046 210 I CA -0.258 61.236 61.300 0.324 0.000 1.282 210 I CB 1.089 39.236 38.000 0.245 0.000 1.409 210 I HN 0.341 nan 8.210 nan 0.000 0.484 211 V N 4.794 124.950 119.914 0.404 0.000 2.919 211 V HA 0.762 4.881 4.120 -0.002 0.000 0.316 211 V C -2.579 173.727 176.094 0.354 0.000 1.077 211 V CA -2.523 59.977 62.300 0.333 0.000 0.977 211 V CB 1.309 33.218 31.823 0.142 0.000 1.039 211 V HN 0.467 nan 8.190 nan 0.000 0.441 212 P HA 0.207 nan 4.420 nan 0.000 0.266 212 P C -0.186 177.180 177.300 0.111 0.000 1.195 212 P CA 0.036 63.197 63.100 0.103 0.000 0.768 212 P CB 0.327 31.924 31.700 -0.171 0.000 0.838 213 K N 0.000 120.482 120.400 0.136 0.000 2.780 213 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 213 K CA 0.000 56.343 56.287 0.093 0.000 0.838 213 K CB 0.000 32.555 32.500 0.091 0.000 1.064 213 K HN 0.000 nan 8.250 nan 0.000 0.543