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 3lex_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGPG LVKPSQSLSL TcTVTGYSIT SDYASWIRQF PGNKLEWMGY DATA SEQUENCE INYSGYTSYN PSLKSRISIT RDTSENQFFL QVTPEDTATY FcAYGNYLPA DATA SEQUENCE YWGQGTLVTV SAAKTTAPSV YPLAPVXXXX XGSSVTLGcL VKGYFPEPVT DATA SEQUENCE LTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVTSSTWPSQ SITcNVAHPA DATA SEQUENCE SSTKVDKKIE PRG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.245 176.300 -0.092 0.000 2.045 1 D CA 0.000 53.948 54.000 -0.087 0.000 0.868 1 D CB 0.000 40.721 40.800 -0.131 0.000 0.688 2 V N 1.534 121.353 119.914 -0.159 0.000 2.513 2 V HA 0.543 4.662 4.120 -0.001 0.000 0.299 2 V C -0.278 175.765 176.094 -0.084 0.000 1.035 2 V CA -0.577 61.629 62.300 -0.158 0.000 0.889 2 V CB 1.645 33.240 31.823 -0.380 0.000 0.988 2 V HN 0.308 nan 8.190 nan 0.000 0.440 3 Q N 3.463 123.239 119.800 -0.041 0.000 2.337 3 Q HA 0.721 5.060 4.340 -0.001 0.000 0.266 3 Q C -1.723 174.289 176.000 0.019 0.000 1.023 3 Q CA -0.827 54.979 55.803 0.005 0.000 0.829 3 Q CB 2.756 31.498 28.738 0.007 0.000 1.306 3 Q HN 0.504 nan 8.270 nan 0.000 0.449 4 L N 1.745 123.002 121.223 0.057 0.000 2.346 4 L HA 0.488 4.828 4.340 -0.001 0.000 0.274 4 L C -0.664 176.224 176.870 0.031 0.000 1.007 4 L CA -0.427 54.441 54.840 0.047 0.000 0.818 4 L CB 1.953 44.070 42.059 0.097 0.000 1.284 4 L HN 0.553 nan 8.230 nan 0.000 0.424 5 Q N 1.397 121.187 119.800 -0.016 0.000 2.374 5 Q HA 0.443 4.782 4.340 -0.001 0.000 0.250 5 Q C -1.484 174.497 176.000 -0.032 0.000 0.918 5 Q CA -0.473 55.325 55.803 -0.008 0.000 0.778 5 Q CB 1.421 30.157 28.738 -0.004 0.000 1.328 5 Q HN 0.582 nan 8.270 nan 0.000 0.445 6 E N 1.077 121.278 120.200 0.002 0.000 2.343 6 E HA 0.600 4.949 4.350 -0.001 0.000 0.269 6 E C -0.839 175.786 176.600 0.041 0.000 1.047 6 E CA -0.085 56.346 56.400 0.051 0.000 0.874 6 E CB 1.426 31.200 29.700 0.123 0.000 1.033 6 E HN 0.572 nan 8.360 nan 0.000 0.409 7 S N 0.240 115.971 115.700 0.053 0.000 2.570 7 S HA 0.913 5.382 4.470 -0.001 0.000 0.270 7 S C -0.272 174.328 174.600 0.000 0.000 1.149 7 S CA -0.461 57.748 58.200 0.015 0.000 0.837 7 S CB 1.967 65.172 63.200 0.007 0.000 1.124 7 S HN 0.856 nan 8.310 nan 0.000 0.465 8 G N 0.460 109.241 108.800 -0.033 0.000 2.321 8 G HA2 0.503 4.462 3.960 -0.001 0.000 0.298 8 G HA3 0.503 4.462 3.960 -0.001 0.000 0.298 8 G C -3.554 171.298 174.900 -0.081 0.000 1.385 8 G CA -0.817 44.245 45.100 -0.064 0.000 0.856 8 G HN 0.723 nan 8.290 nan 0.000 0.584 9 P HA 0.260 nan 4.420 nan 0.000 0.261 9 P C 1.141 178.382 177.300 -0.098 0.000 1.183 9 P CA 0.737 63.785 63.100 -0.087 0.000 0.761 9 P CB 0.940 32.588 31.700 -0.086 0.000 0.785 10 G N 2.316 111.063 108.800 -0.089 0.000 2.572 10 G HA2 0.056 4.015 3.960 -0.001 0.000 0.216 10 G HA3 0.056 4.015 3.960 -0.001 0.000 0.216 10 G C -0.018 174.833 174.900 -0.082 0.000 1.133 10 G CA 0.350 45.395 45.100 -0.091 0.000 0.791 10 G HN 0.455 nan 8.290 nan 0.000 0.538 11 L N 0.913 122.099 121.223 -0.062 0.000 2.410 11 L HA 0.693 5.032 4.340 -0.001 0.000 0.270 11 L C -0.632 176.232 176.870 -0.011 0.000 0.983 11 L CA -1.266 53.561 54.840 -0.022 0.000 0.822 11 L CB 2.410 44.475 42.059 0.010 0.000 1.285 11 L HN 0.039 nan 8.230 nan 0.000 0.409 12 V N 1.563 121.479 119.914 0.004 0.000 2.789 12 V HA 0.639 4.759 4.120 -0.001 0.000 0.311 12 V C -0.518 175.592 176.094 0.027 0.000 1.073 12 V CA -0.907 61.390 62.300 -0.005 0.000 0.921 12 V CB 1.823 33.619 31.823 -0.045 0.000 1.009 12 V HN 0.776 nan 8.190 nan 0.000 0.426 13 K N 4.053 124.466 120.400 0.021 0.000 2.270 13 K HA 0.429 4.749 4.320 -0.001 0.000 0.276 13 K C -2.537 174.075 176.600 0.020 0.000 1.023 13 K CA -1.442 54.862 56.287 0.029 0.000 0.955 13 K CB 0.713 33.225 32.500 0.019 0.000 0.975 13 K HN 0.540 nan 8.250 nan 0.000 0.471 14 P HA -0.052 nan 4.420 nan 0.000 0.266 14 P C -0.226 177.079 177.300 0.008 0.000 1.193 14 P CA 0.511 63.624 63.100 0.021 0.000 0.770 14 P CB 0.680 32.394 31.700 0.024 0.000 0.836 15 S N -1.934 113.768 115.700 0.003 0.000 2.361 15 S HA -0.167 4.302 4.470 -0.001 0.000 0.247 15 S C 0.770 175.361 174.600 -0.014 0.000 1.218 15 S CA 1.170 59.367 58.200 -0.005 0.000 1.502 15 S CB -1.248 61.950 63.200 -0.004 0.000 1.893 15 S HN 0.582 nan 8.310 nan 0.000 0.610 16 Q N 1.392 121.182 119.800 -0.016 0.000 2.225 16 Q HA 0.628 4.967 4.340 -0.001 0.000 0.177 16 Q C 0.580 176.555 176.000 -0.042 0.000 1.073 16 Q CA 0.271 56.056 55.803 -0.028 0.000 1.134 16 Q CB 0.261 28.982 28.738 -0.027 0.000 1.210 16 Q HN 0.681 nan 8.270 nan 0.000 0.599 17 S N -0.456 115.210 115.700 -0.058 0.000 2.513 17 S HA 0.574 5.044 4.470 -0.001 0.000 0.299 17 S C -0.690 173.845 174.600 -0.108 0.000 1.087 17 S CA -0.918 57.233 58.200 -0.081 0.000 1.012 17 S CB 1.248 64.397 63.200 -0.085 0.000 1.044 17 S HN 0.384 nan 8.310 nan 0.000 0.485 18 L N 2.229 123.366 121.223 -0.144 0.000 2.326 18 L HA 0.731 5.070 4.340 -0.001 0.000 0.278 18 L C -0.112 176.619 176.870 -0.233 0.000 1.092 18 L CA 0.443 55.159 54.840 -0.206 0.000 0.810 18 L CB 1.535 43.423 42.059 -0.285 0.000 1.153 18 L HN 0.903 nan 8.230 nan 0.000 0.439 19 S N 4.878 120.440 115.700 -0.230 0.000 2.647 19 S HA 0.784 5.253 4.470 -0.001 0.000 0.300 19 S C -1.307 173.161 174.600 -0.221 0.000 1.129 19 S CA -0.551 57.523 58.200 -0.209 0.000 1.029 19 S CB 0.536 63.650 63.200 -0.144 0.000 1.007 19 S HN 0.491 nan 8.310 nan 0.000 0.484 20 L N 3.536 124.590 121.223 -0.281 0.000 2.370 20 L HA 0.671 5.010 4.340 -0.001 0.000 0.266 20 L C -0.041 176.801 176.870 -0.047 0.000 1.002 20 L CA -0.139 54.538 54.840 -0.272 0.000 0.818 20 L CB 2.274 43.963 42.059 -0.617 0.000 1.325 20 L HN 0.662 nan 8.230 nan 0.000 0.418 21 T N 0.510 115.120 114.554 0.093 0.000 2.829 21 T HA 0.378 4.727 4.350 -0.001 0.000 0.280 21 T C -0.974 173.747 174.700 0.035 0.000 0.999 21 T CA -0.337 61.810 62.100 0.078 0.000 0.983 21 T CB 1.347 70.281 68.868 0.109 0.000 0.968 21 T HN 0.614 nan 8.240 nan 0.000 0.446 22 c N 4.074 122.492 118.600 -0.303 0.000 2.293 22 c HA 0.604 5.173 4.570 -0.001 0.000 0.323 22 c C 0.345 174.161 174.090 -0.457 0.000 1.240 22 c CA -0.316 55.686 56.329 -0.545 0.000 1.497 22 c CB -1.049 40.635 42.510 -1.377 0.000 2.171 22 c HN 0.932 nan 8.230 nan 0.000 0.465 23 T N 5.687 120.110 114.554 -0.217 0.000 2.744 23 T HA 0.419 4.768 4.350 -0.001 0.000 0.291 23 T C -0.073 174.590 174.700 -0.061 0.000 0.957 23 T CA -0.172 61.855 62.100 -0.122 0.000 1.002 23 T CB 0.932 69.762 68.868 -0.063 0.000 0.919 23 T HN 0.552 nan 8.240 nan 0.000 0.468 24 V N 4.181 124.085 119.914 -0.017 0.000 2.472 24 V HA 0.566 4.685 4.120 -0.001 0.000 0.290 24 V C 0.362 176.460 176.094 0.006 0.000 1.037 24 V CA -0.563 61.746 62.300 0.016 0.000 0.908 24 V CB 1.880 33.741 31.823 0.063 0.000 0.985 24 V HN 0.946 nan 8.190 nan 0.000 0.454 25 T N 2.378 116.933 114.554 0.002 0.000 2.876 25 T HA 0.650 4.999 4.350 -0.001 0.000 0.289 25 T C 0.741 175.446 174.700 0.009 0.000 1.014 25 T CA 0.348 62.450 62.100 0.003 0.000 0.986 25 T CB 1.562 70.430 68.868 0.000 0.000 1.021 25 T HN 1.295 nan 8.240 nan 0.000 0.458 26 G N 1.018 109.830 108.800 0.020 0.000 2.175 26 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.244 26 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.244 26 G C -0.301 174.669 174.900 0.116 0.000 0.982 26 G CA 0.285 45.408 45.100 0.038 0.000 0.641 26 G HN 0.903 nan 8.290 nan 0.000 0.527 27 Y N 0.518 120.768 120.300 -0.082 0.000 2.465 27 Y HA 0.497 5.046 4.550 -0.001 0.000 0.323 27 Y C -0.342 175.503 175.900 -0.092 0.000 1.191 27 Y CA -0.332 57.710 58.100 -0.097 0.000 1.082 27 Y CB 1.050 39.431 38.460 -0.132 0.000 1.334 27 Y HN 0.225 nan 8.280 nan 0.000 0.449 28 S N 5.878 121.289 115.700 -0.482 0.000 2.528 28 S HA 0.239 4.708 4.470 -0.001 0.000 0.277 28 S C 1.476 175.925 174.600 -0.252 0.000 1.297 28 S CA -0.312 57.705 58.200 -0.306 0.000 1.052 28 S CB 0.327 63.344 63.200 -0.306 0.000 0.917 28 S HN 0.667 nan 8.310 nan 0.000 0.492 29 I N 0.710 121.237 120.570 -0.073 0.000 3.083 29 I HA -0.062 4.108 4.170 -0.001 0.000 0.273 29 I C 1.722 177.833 176.117 -0.010 0.000 1.297 29 I CA 0.930 62.222 61.300 -0.014 0.000 1.452 29 I CB -0.933 37.068 38.000 0.003 0.000 1.078 29 I HN 0.648 nan 8.210 nan 0.000 0.484 30 T N -3.448 111.073 114.554 -0.055 0.000 3.081 30 T HA 0.186 4.535 4.350 -0.001 0.000 0.250 30 T C 1.671 176.360 174.700 -0.018 0.000 1.100 30 T CA 0.574 62.677 62.100 0.005 0.000 1.038 30 T CB 0.067 68.921 68.868 -0.022 0.000 0.962 30 T HN 0.310 nan 8.240 nan 0.000 0.516 31 S N 1.081 116.643 115.700 -0.230 0.000 2.377 31 S HA 0.155 4.625 4.470 -0.001 0.000 0.223 31 S C 0.430 174.732 174.600 -0.497 0.000 1.030 31 S CA 0.590 58.561 58.200 -0.382 0.000 0.970 31 S CB -0.134 62.632 63.200 -0.724 0.000 0.830 31 S HN 0.708 nan 8.310 nan 0.000 0.473 32 D N -2.502 117.634 120.400 -0.441 0.000 2.808 32 D HA 0.370 5.009 4.640 -0.001 0.000 0.294 32 D C -1.913 174.229 176.300 -0.264 0.000 1.278 32 D CA -0.368 53.192 54.000 -0.733 0.000 0.756 32 D CB 0.284 40.532 40.800 -0.920 0.000 1.271 32 D HN -0.087 nan 8.370 nan 0.000 0.425 33 Y N -2.224 118.113 120.300 0.062 0.000 2.506 33 Y HA 0.141 4.691 4.550 -0.001 0.000 0.065 33 Y C 0.238 175.986 175.900 -0.253 0.000 1.701 33 Y CA -0.400 57.712 58.100 0.021 0.000 1.420 33 Y CB -1.563 36.949 38.460 0.086 0.000 2.065 33 Y HN 0.568 nan 8.280 nan 0.000 0.254 34 A N 0.088 122.694 122.820 -0.358 0.000 2.869 34 A HA 0.989 5.308 4.320 -0.001 0.000 0.244 34 A C -0.236 177.155 177.584 -0.322 0.000 1.374 34 A CA 0.138 51.752 52.037 -0.706 0.000 0.913 34 A CB 1.680 19.793 19.000 -1.478 0.000 1.589 34 A HN 1.192 nan 8.150 nan 0.000 0.485 35 S N -2.935 112.719 115.700 -0.076 0.000 2.622 35 S HA 0.386 4.855 4.470 -0.001 0.000 0.275 35 S C -2.203 172.407 174.600 0.017 0.000 1.112 35 S CA -0.502 57.795 58.200 0.162 0.000 0.837 35 S CB 0.298 63.689 63.200 0.318 0.000 1.082 35 S HN 0.601 nan 8.310 nan 0.000 0.456 36 W N 1.753 123.161 121.300 0.179 0.000 2.587 36 W HA 0.791 5.450 4.660 -0.001 0.000 0.324 36 W C -0.638 175.894 176.519 0.022 0.000 1.040 36 W CA -0.379 57.047 57.345 0.134 0.000 1.222 36 W CB 1.007 30.551 29.460 0.141 0.000 1.381 36 W HN 0.404 nan 8.180 nan 0.000 0.483 37 I N 3.897 124.659 120.570 0.320 0.000 2.619 37 I HA 0.500 4.669 4.170 -0.001 0.000 0.292 37 I C -0.333 175.932 176.117 0.248 0.000 1.100 37 I CA -1.337 60.107 61.300 0.240 0.000 1.043 37 I CB 1.952 40.068 38.000 0.193 0.000 1.239 37 I HN 0.374 nan 8.210 nan 0.000 0.420 38 R N 4.295 124.795 120.500 -0.001 0.000 2.740 38 R HA 0.649 4.989 4.340 -0.001 0.000 0.282 38 R C -1.148 174.989 176.300 -0.271 0.000 0.969 38 R CA -0.919 54.980 56.100 -0.336 0.000 0.918 38 R CB 2.081 31.758 30.300 -1.038 0.000 1.175 38 R HN 0.598 nan 8.270 nan 0.000 0.464 39 Q N 2.864 122.542 119.800 -0.204 0.000 2.357 39 Q HA 0.301 4.641 4.340 -0.001 0.000 0.266 39 Q C -1.400 174.494 176.000 -0.176 0.000 1.021 39 Q CA -0.667 55.097 55.803 -0.066 0.000 0.784 39 Q CB 1.001 29.889 28.738 0.248 0.000 1.243 39 Q HN 0.559 nan 8.270 nan 0.000 0.465 40 F N 3.791 123.772 119.950 0.051 0.000 2.403 40 F HA 0.317 4.844 4.527 -0.001 0.000 0.320 40 F C -1.609 174.229 175.800 0.063 0.000 1.176 40 F CA -1.890 56.137 58.000 0.044 0.000 1.206 40 F CB 0.154 39.181 39.000 0.044 0.000 1.235 40 F HN 0.483 nan 8.300 nan 0.000 0.565 41 P HA 0.127 nan 4.420 nan 0.000 0.264 41 P C 0.502 177.904 177.300 0.169 0.000 1.193 41 P CA 1.085 64.298 63.100 0.187 0.000 0.763 41 P CB 0.394 32.196 31.700 0.171 0.000 0.810 42 G N 3.105 111.984 108.800 0.132 0.000 2.195 42 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.224 42 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.224 42 G C 0.665 175.633 174.900 0.113 0.000 0.990 42 G CA 0.108 45.273 45.100 0.109 0.000 0.639 42 G HN 0.520 nan 8.290 nan 0.000 0.514 43 N N -0.943 117.840 118.700 0.138 0.000 2.979 43 N HA -0.154 4.586 4.740 -0.001 0.000 0.234 43 N C 0.528 176.120 175.510 0.136 0.000 0.938 43 N CA 1.787 54.909 53.050 0.120 0.000 0.961 43 N CB -0.884 37.649 38.487 0.076 0.000 1.089 43 N HN 0.956 nan 8.380 nan 0.000 0.576 44 K N 1.562 122.081 120.400 0.198 0.000 2.448 44 K HA 0.209 4.528 4.320 -0.001 0.000 0.278 44 K C -0.112 176.646 176.600 0.264 0.000 1.009 44 K CA 0.211 56.639 56.287 0.235 0.000 0.995 44 K CB 0.410 33.079 32.500 0.281 0.000 0.917 44 K HN 0.141 nan 8.250 nan 0.000 0.481 45 L N 3.774 125.120 121.223 0.205 0.000 2.307 45 L HA 0.349 4.688 4.340 -0.001 0.000 0.284 45 L C -0.227 176.783 176.870 0.233 0.000 1.023 45 L CA -0.437 54.516 54.840 0.187 0.000 0.810 45 L CB 1.607 43.770 42.059 0.172 0.000 1.231 45 L HN 0.746 nan 8.230 nan 0.000 0.423 46 E N 2.849 123.167 120.200 0.197 0.000 2.241 46 E HA 0.135 4.484 4.350 -0.001 0.000 0.263 46 E C -1.617 175.136 176.600 0.255 0.000 0.882 46 E CA -0.790 55.758 56.400 0.246 0.000 0.769 46 E CB 1.368 31.234 29.700 0.277 0.000 1.185 46 E HN 0.497 nan 8.360 nan 0.000 0.415 47 W N 6.849 128.236 121.300 0.145 0.000 2.303 47 W HA 0.166 4.825 4.660 -0.001 0.000 0.318 47 W C 0.164 176.782 176.519 0.164 0.000 1.362 47 W CA 0.013 57.444 57.345 0.144 0.000 1.234 47 W CB 0.711 30.250 29.460 0.132 0.000 1.248 47 W HN 0.724 nan 8.180 nan 0.000 0.546 48 M N 4.656 123.921 119.600 -0.557 0.000 2.556 48 M HA 0.336 4.815 4.480 -0.001 0.000 0.264 48 M C 1.035 176.798 176.300 -0.895 0.000 1.163 48 M CA 1.191 56.190 55.300 -0.502 0.000 1.186 48 M CB 0.027 32.546 32.600 -0.135 0.000 1.321 48 M HN 0.578 nan 8.290 nan 0.000 0.485 49 G N -0.440 107.538 108.800 -1.369 0.000 2.336 49 G HA2 0.326 4.286 3.960 -0.001 0.000 0.300 49 G HA3 0.326 4.286 3.960 -0.001 0.000 0.300 49 G C -2.174 172.677 174.900 -0.082 0.000 1.375 49 G CA -0.939 43.592 45.100 -0.949 0.000 0.885 49 G HN 0.337 nan 8.290 nan 0.000 0.599 50 Y N -1.467 118.949 120.300 0.194 0.000 2.638 50 Y HA 0.869 5.418 4.550 -0.001 0.000 0.339 50 Y C -0.888 175.056 175.900 0.074 0.000 1.084 50 Y CA -1.681 56.533 58.100 0.190 0.000 1.068 50 Y CB 2.116 40.714 38.460 0.229 0.000 1.294 50 Y HN 0.738 nan 8.280 nan 0.000 0.480 51 I N 3.624 124.387 120.570 0.322 0.000 2.436 51 I HA 0.357 4.526 4.170 -0.001 0.000 0.289 51 I C -1.160 175.018 176.117 0.101 0.000 1.010 51 I CA -0.803 60.617 61.300 0.200 0.000 1.098 51 I CB 1.198 39.269 38.000 0.118 0.000 1.266 51 I HN 0.954 nan 8.210 nan 0.000 0.434 52 N N 5.623 124.385 118.700 0.104 0.000 2.418 52 N HA 0.021 4.760 4.740 -0.001 0.000 0.283 52 N C 0.598 176.043 175.510 -0.108 0.000 1.267 52 N CA 0.081 53.054 53.050 -0.128 0.000 0.975 52 N CB 0.063 38.457 38.487 -0.155 0.000 1.167 52 N HN 0.688 nan 8.380 nan 0.000 0.581 53 Y N -2.459 117.782 120.300 -0.099 0.000 2.497 53 Y HA 0.163 4.712 4.550 -0.001 0.000 0.292 53 Y C 1.298 177.154 175.900 -0.074 0.000 1.137 53 Y CA 0.776 58.827 58.100 -0.081 0.000 1.285 53 Y CB -0.558 37.857 38.460 -0.073 0.000 0.991 53 Y HN 0.334 nan 8.280 nan 0.000 0.556 54 S N -0.301 114.997 115.700 -0.669 0.000 2.548 54 S HA 0.319 4.788 4.470 -0.001 0.000 0.215 54 S C 1.694 175.983 174.600 -0.519 0.000 0.976 54 S CA 0.479 58.319 58.200 -0.600 0.000 0.908 54 S CB -0.019 62.749 63.200 -0.721 0.000 0.781 54 S HN 0.924 nan 8.310 nan 0.000 0.519 55 G N 0.673 109.270 108.800 -0.337 0.000 2.157 55 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.239 55 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.239 55 G C -0.259 174.522 174.900 -0.198 0.000 0.982 55 G CA -0.454 44.511 45.100 -0.225 0.000 0.650 55 G HN 0.433 nan 8.290 nan 0.000 0.527 56 Y N 2.039 122.316 120.300 -0.037 0.000 2.377 56 Y HA 0.520 5.069 4.550 -0.001 0.000 0.330 56 Y C 1.330 177.231 175.900 0.002 0.000 1.108 56 Y CA 0.063 58.158 58.100 -0.008 0.000 1.308 56 Y CB 1.074 39.544 38.460 0.018 0.000 1.216 56 Y HN 0.311 nan 8.280 nan 0.000 0.518 57 T N -0.934 113.651 114.554 0.053 0.000 2.940 57 T HA 0.728 5.078 4.350 -0.001 0.000 0.288 57 T C -0.456 173.922 174.700 -0.537 0.000 1.033 57 T CA -0.977 60.960 62.100 -0.271 0.000 1.033 57 T CB 1.863 70.491 68.868 -0.399 0.000 1.079 57 T HN 0.512 nan 8.240 nan 0.000 0.496 58 S N 0.885 116.044 115.700 -0.901 0.000 2.575 58 S HA 0.648 5.118 4.470 -0.001 0.000 0.278 58 S C -2.060 172.157 174.600 -0.638 0.000 1.139 58 S CA -0.747 57.024 58.200 -0.715 0.000 0.954 58 S CB 0.631 63.448 63.200 -0.639 0.000 1.054 58 S HN 0.632 nan 8.310 nan 0.000 0.483 59 Y N 2.238 122.486 120.300 -0.085 0.000 2.446 59 Y HA 0.473 5.022 4.550 -0.001 0.000 0.345 59 Y C 0.507 176.373 175.900 -0.057 0.000 0.984 59 Y CA -1.446 56.555 58.100 -0.165 0.000 1.058 59 Y CB 0.910 39.308 38.460 -0.103 0.000 1.220 59 Y HN 0.676 nan 8.280 nan 0.000 0.455 60 N N 3.949 122.639 118.700 -0.016 0.000 2.411 60 N HA -0.009 4.731 4.740 -0.001 0.000 0.265 60 N C -1.936 173.659 175.510 0.142 0.000 1.266 60 N CA -0.917 52.222 53.050 0.147 0.000 0.889 60 N CB 1.088 39.621 38.487 0.076 0.000 1.069 60 N HN 0.348 nan 8.380 nan 0.000 0.476 61 P HA -0.092 nan 4.420 nan 0.000 0.218 61 P C 0.903 178.256 177.300 0.089 0.000 1.146 61 P CA 1.181 64.353 63.100 0.120 0.000 0.813 61 P CB 0.256 32.025 31.700 0.115 0.000 0.778 62 S N -1.447 114.309 115.700 0.093 0.000 2.474 62 S HA 0.023 4.493 4.470 -0.001 0.000 0.235 62 S C 1.429 176.059 174.600 0.051 0.000 0.997 62 S CA 0.867 59.111 58.200 0.074 0.000 0.949 62 S CB -0.488 62.767 63.200 0.091 0.000 0.766 62 S HN 0.180 nan 8.310 nan 0.000 0.517 63 L N -0.305 120.939 121.223 0.036 0.000 2.920 63 L HA 0.265 4.604 4.340 -0.001 0.000 0.257 63 L C 1.754 178.591 176.870 -0.055 0.000 1.150 63 L CA -0.025 54.809 54.840 -0.009 0.000 0.959 63 L CB 0.046 42.088 42.059 -0.028 0.000 1.321 63 L HN 0.018 nan 8.230 nan 0.000 0.555 64 K N 0.957 121.352 120.400 -0.009 0.000 2.059 64 K HA -0.209 4.110 4.320 -0.001 0.000 0.212 64 K C 2.070 178.630 176.600 -0.067 0.000 1.050 64 K CA 2.073 58.353 56.287 -0.011 0.000 0.927 64 K CB -0.264 32.289 32.500 0.087 0.000 0.714 64 K HN 0.382 nan 8.250 nan 0.000 0.447 65 S N 0.230 115.909 115.700 -0.034 0.000 2.603 65 S HA -0.043 4.426 4.470 -0.001 0.000 0.229 65 S C 1.655 176.216 174.600 -0.066 0.000 0.972 65 S CA 0.640 58.818 58.200 -0.036 0.000 0.935 65 S CB 0.128 63.321 63.200 -0.012 0.000 0.769 65 S HN 0.253 nan 8.310 nan 0.000 0.536 66 R N -0.539 119.902 120.500 -0.099 0.000 2.521 66 R HA 0.530 4.869 4.340 -0.001 0.000 0.289 66 R C -0.084 176.118 176.300 -0.163 0.000 0.936 66 R CA -0.091 55.949 56.100 -0.101 0.000 1.089 66 R CB 0.510 30.773 30.300 -0.062 0.000 1.348 66 R HN 0.494 nan 8.270 nan 0.000 0.536 67 I N -0.026 120.381 120.570 -0.273 0.000 2.740 67 I HA 0.429 4.599 4.170 -0.001 0.000 0.303 67 I C -1.429 174.319 176.117 -0.616 0.000 1.044 67 I CA -0.666 60.392 61.300 -0.403 0.000 1.064 67 I CB 2.270 40.005 38.000 -0.441 0.000 1.249 67 I HN -0.046 nan 8.210 nan 0.000 0.433 68 S N 6.693 122.126 115.700 -0.446 0.000 2.546 68 S HA 0.642 5.111 4.470 -0.001 0.000 0.272 68 S C -1.232 173.356 174.600 -0.020 0.000 1.140 68 S CA -0.592 57.432 58.200 -0.293 0.000 0.920 68 S CB 1.269 64.405 63.200 -0.107 0.000 1.083 68 S HN 0.465 nan 8.310 nan 0.000 0.476 69 I N 4.033 124.778 120.570 0.292 0.000 2.406 69 I HA 0.482 4.651 4.170 -0.001 0.000 0.290 69 I C 0.342 176.667 176.117 0.348 0.000 0.999 69 I CA -0.437 61.086 61.300 0.371 0.000 1.124 69 I CB 2.220 40.534 38.000 0.523 0.000 1.289 69 I HN 0.794 nan 8.210 nan 0.000 0.441 70 T N 3.175 117.953 114.554 0.374 0.000 2.742 70 T HA 0.827 5.176 4.350 -0.001 0.000 0.282 70 T C -0.548 174.450 174.700 0.496 0.000 1.025 70 T CA -0.982 61.327 62.100 0.347 0.000 1.020 70 T CB 2.369 71.383 68.868 0.243 0.000 1.317 70 T HN 0.787 nan 8.240 nan 0.000 0.538 71 R N -0.568 120.189 120.500 0.428 0.000 2.752 71 R HA 0.714 5.054 4.340 -0.001 0.000 0.271 71 R C -2.138 174.411 176.300 0.415 0.000 1.026 71 R CA -0.897 55.462 56.100 0.432 0.000 0.901 71 R CB 1.454 31.904 30.300 0.249 0.000 1.243 71 R HN 0.601 nan 8.270 nan 0.000 0.463 72 D N 1.114 121.749 120.400 0.392 0.000 2.402 72 D HA 0.108 4.747 4.640 -0.001 0.000 0.252 72 D C 0.462 176.857 176.300 0.157 0.000 1.294 72 D CA -0.359 53.808 54.000 0.280 0.000 0.948 72 D CB 1.983 43.010 40.800 0.378 0.000 1.202 72 D HN 0.690 nan 8.370 nan 0.000 0.561 73 T N -0.297 114.317 114.554 0.100 0.000 2.962 73 T HA -0.151 4.198 4.350 -0.001 0.000 0.270 73 T C 1.767 176.491 174.700 0.040 0.000 1.088 73 T CA 1.403 63.535 62.100 0.055 0.000 1.127 73 T CB -0.083 68.803 68.868 0.029 0.000 0.883 73 T HN 0.248 nan 8.240 nan 0.000 0.493 74 S N 1.484 117.214 115.700 0.049 0.000 2.428 74 S HA -0.003 4.466 4.470 -0.001 0.000 0.230 74 S C 1.813 176.436 174.600 0.039 0.000 1.014 74 S CA 0.386 58.608 58.200 0.035 0.000 0.957 74 S CB -0.222 62.999 63.200 0.035 0.000 0.784 74 S HN 0.524 nan 8.310 nan 0.000 0.499 75 E N 0.944 121.183 120.200 0.064 0.000 2.476 75 E HA 0.162 4.511 4.350 -0.001 0.000 0.199 75 E C -0.091 176.532 176.600 0.038 0.000 1.021 75 E CA -0.151 56.286 56.400 0.061 0.000 0.907 75 E CB -0.270 29.494 29.700 0.107 0.000 0.974 75 E HN 0.524 nan 8.360 nan 0.000 0.489 76 N N 2.047 120.770 118.700 0.037 0.000 2.725 76 N HA -0.197 4.542 4.740 -0.001 0.000 0.251 76 N C -1.111 174.411 175.510 0.019 0.000 1.031 76 N CA 0.694 53.759 53.050 0.026 0.000 0.720 76 N CB -0.882 37.610 38.487 0.007 0.000 0.930 76 N HN 0.235 nan 8.380 nan 0.000 0.543 77 Q N -0.133 119.661 119.800 -0.009 0.000 2.413 77 Q HA 0.667 5.006 4.340 -0.001 0.000 0.276 77 Q C -0.552 175.309 176.000 -0.231 0.000 1.099 77 Q CA -0.971 54.708 55.803 -0.207 0.000 0.814 77 Q CB 1.452 29.954 28.738 -0.392 0.000 1.379 77 Q HN 0.311 nan 8.270 nan 0.000 0.436 78 F N -1.075 118.577 119.950 -0.496 0.000 2.593 78 F HA 0.835 5.361 4.527 -0.001 0.000 0.320 78 F C -1.411 174.156 175.800 -0.389 0.000 1.060 78 F CA -1.378 56.413 58.000 -0.348 0.000 0.940 78 F CB 1.017 40.018 39.000 0.002 0.000 1.268 78 F HN 0.333 nan 8.300 nan 0.000 0.475 79 F N 1.878 122.065 119.950 0.395 0.000 2.565 79 F HA 0.633 5.159 4.527 -0.001 0.000 0.313 79 F C -0.908 174.939 175.800 0.078 0.000 1.091 79 F CA -1.092 57.019 58.000 0.184 0.000 0.915 79 F CB 2.073 41.107 39.000 0.056 0.000 1.208 79 F HN 0.599 nan 8.300 nan 0.000 0.453 80 L N 3.510 124.554 121.223 -0.297 0.000 2.295 80 L HA 0.564 4.904 4.340 -0.001 0.000 0.285 80 L C -1.015 175.635 176.870 -0.366 0.000 1.035 80 L CA -0.203 54.246 54.840 -0.652 0.000 0.806 80 L CB 1.078 42.170 42.059 -1.611 0.000 1.214 80 L HN 0.519 nan 8.230 nan 0.000 0.426 81 Q N 5.441 125.093 119.800 -0.247 0.000 2.375 81 Q HA 0.833 5.173 4.340 -0.001 0.000 0.271 81 Q C -1.331 174.542 176.000 -0.210 0.000 1.074 81 Q CA -0.731 54.950 55.803 -0.204 0.000 0.808 81 Q CB 2.831 31.489 28.738 -0.133 0.000 1.327 81 Q HN 0.674 nan 8.270 nan 0.000 0.441 82 V N -2.356 117.553 119.914 -0.008 0.000 3.002 82 V HA 0.641 4.761 4.120 -0.001 0.000 0.259 82 V C -1.076 175.035 176.094 0.028 0.000 1.748 82 V CA -0.754 61.553 62.300 0.013 0.000 0.954 82 V CB 1.467 33.291 31.823 0.002 0.000 1.323 82 V HN 0.765 nan 8.190 nan 0.000 0.458 83 T N 1.921 116.505 114.554 0.049 0.000 2.916 83 T HA 0.743 5.092 4.350 -0.001 0.000 0.292 83 T C -2.310 172.437 174.700 0.078 0.000 1.064 83 T CA -1.548 60.583 62.100 0.052 0.000 1.011 83 T CB 2.258 71.152 68.868 0.043 0.000 1.152 83 T HN 0.647 nan 8.240 nan 0.000 0.510 84 P HA -0.078 nan 4.420 nan 0.000 0.218 84 P C 1.027 178.400 177.300 0.122 0.000 1.146 84 P CA 0.906 64.067 63.100 0.101 0.000 0.813 84 P CB 0.200 31.949 31.700 0.082 0.000 0.778 85 E N -0.692 119.568 120.200 0.101 0.000 2.409 85 E HA -0.123 4.226 4.350 -0.001 0.000 0.198 85 E C 0.947 177.682 176.600 0.226 0.000 1.024 85 E CA 0.833 57.296 56.400 0.105 0.000 0.861 85 E CB -0.659 29.061 29.700 0.034 0.000 0.788 85 E HN 0.418 nan 8.360 nan 0.000 0.521 86 D N 0.703 121.240 120.400 0.229 0.000 2.340 86 D HA -0.010 4.629 4.640 -0.001 0.000 0.220 86 D C -0.032 176.464 176.300 0.328 0.000 1.039 86 D CA 0.260 54.444 54.000 0.306 0.000 0.866 86 D CB 0.156 41.084 40.800 0.212 0.000 0.913 86 D HN -0.025 nan 8.370 nan 0.000 0.523 87 T N 1.470 116.190 114.554 0.276 0.000 2.867 87 T HA 0.410 4.760 4.350 -0.001 0.000 0.297 87 T C 0.253 175.105 174.700 0.253 0.000 0.989 87 T CA 0.056 62.306 62.100 0.249 0.000 1.159 87 T CB 0.987 69.981 68.868 0.210 0.000 0.928 87 T HN 0.149 nan 8.240 nan 0.000 0.538 88 A N 3.117 126.060 122.820 0.205 0.000 2.490 88 A HA 0.615 4.934 4.320 -0.001 0.000 0.292 88 A C -0.402 177.185 177.584 0.005 0.000 1.047 88 A CA -1.025 51.007 52.037 -0.009 0.000 0.632 88 A CB 0.760 19.489 19.000 -0.452 0.000 1.323 88 A HN 0.544 nan 8.150 nan 0.000 0.448 89 T N 1.582 116.061 114.554 -0.126 0.000 2.743 89 T HA 0.533 4.882 4.350 -0.001 0.000 0.293 89 T C -1.209 173.301 174.700 -0.316 0.000 0.945 89 T CA 0.654 62.655 62.100 -0.167 0.000 1.030 89 T CB -0.278 68.464 68.868 -0.210 0.000 0.912 89 T HN 0.317 nan 8.240 nan 0.000 0.483 90 Y N 2.812 122.970 120.300 -0.236 0.000 2.335 90 Y HA 0.502 5.051 4.550 -0.001 0.000 0.339 90 Y C -0.197 175.666 175.900 -0.062 0.000 0.987 90 Y CA -1.195 56.883 58.100 -0.038 0.000 1.140 90 Y CB 0.562 39.043 38.460 0.035 0.000 1.173 90 Y HN 0.540 nan 8.280 nan 0.000 0.486 91 F N 2.486 122.649 119.950 0.355 0.000 2.450 91 F HA 0.546 5.072 4.527 -0.001 0.000 0.332 91 F C 0.243 176.083 175.800 0.068 0.000 1.093 91 F CA -1.133 57.019 58.000 0.254 0.000 1.003 91 F CB 0.986 40.181 39.000 0.325 0.000 1.151 91 F HN 0.496 nan 8.300 nan 0.000 0.474 92 c N 1.209 119.767 118.600 -0.069 0.000 2.351 92 c HA 1.011 5.581 4.570 -0.001 0.000 0.359 92 c C -0.051 173.946 174.090 -0.154 0.000 1.193 92 c CA -0.626 55.425 56.329 -0.463 0.000 2.270 92 c CB 0.433 42.363 42.510 -0.967 0.000 2.369 92 c HN 1.115 nan 8.230 nan 0.000 0.553 93 A N 0.861 123.574 122.820 -0.178 0.000 2.599 93 A HA 0.920 5.239 4.320 -0.001 0.000 0.290 93 A C -1.387 176.157 177.584 -0.067 0.000 1.101 93 A CA -0.614 51.283 52.037 -0.233 0.000 0.674 93 A CB 0.981 19.490 19.000 -0.818 0.000 1.277 93 A HN 2.021 nan 8.150 nan 0.000 0.419 94 Y N -1.560 118.614 120.300 -0.210 0.000 2.588 94 Y HA 0.879 5.429 4.550 -0.001 0.000 0.343 94 Y C -0.035 175.730 175.900 -0.225 0.000 1.065 94 Y CA -0.365 57.614 58.100 -0.203 0.000 1.038 94 Y CB 1.170 39.543 38.460 -0.145 0.000 1.297 94 Y HN 1.652 nan 8.280 nan 0.000 0.467 95 G N 1.020 109.652 108.800 -0.280 0.000 2.554 95 G HA2 0.310 4.269 3.960 -0.001 0.000 0.306 95 G HA3 0.310 4.269 3.960 -0.001 0.000 0.306 95 G C -2.063 172.746 174.900 -0.151 0.000 1.320 95 G CA -1.168 43.718 45.100 -0.356 0.000 0.800 95 G HN 0.670 nan 8.290 nan 0.000 0.481 96 N N -0.456 118.214 118.700 -0.050 0.000 2.723 96 N HA 0.292 5.031 4.740 -0.001 0.000 0.290 96 N C -0.521 175.105 175.510 0.194 0.000 1.882 96 N CA -0.551 52.637 53.050 0.230 0.000 0.851 96 N CB 0.272 38.880 38.487 0.202 0.000 1.234 96 N HN 0.359 nan 8.380 nan 0.000 0.491 97 Y N -0.151 120.083 120.300 -0.110 0.000 2.497 97 Y HA 0.339 4.888 4.550 -0.001 0.000 0.265 97 Y C 0.689 176.452 175.900 -0.228 0.000 1.111 97 Y CA -0.291 57.691 58.100 -0.197 0.000 1.288 97 Y CB 0.172 38.433 38.460 -0.332 0.000 1.082 97 Y HN 0.209 nan 8.280 nan 0.000 0.536 98 L N 3.322 124.519 121.223 -0.043 0.000 2.534 98 L HA 0.070 4.409 4.340 -0.001 0.000 0.271 98 L C -1.978 174.791 176.870 -0.169 0.000 1.178 98 L CA -1.577 53.189 54.840 -0.123 0.000 0.907 98 L CB -0.125 41.866 42.059 -0.113 0.000 1.164 98 L HN -0.148 nan 8.230 nan 0.000 0.482 99 P HA -0.115 nan 4.420 nan 0.000 0.261 99 P C -0.174 176.973 177.300 -0.255 0.000 1.165 99 P CA 0.507 63.428 63.100 -0.299 0.000 0.759 99 P CB 0.839 32.305 31.700 -0.389 0.000 0.772 100 A N 2.638 125.205 122.820 -0.421 0.000 2.141 100 A HA 0.231 4.551 4.320 -0.001 0.000 0.201 100 A C -0.329 176.826 177.584 -0.714 0.000 1.344 100 A CA 0.699 52.425 52.037 -0.518 0.000 0.971 100 A CB 0.180 18.834 19.000 -0.577 0.000 1.035 100 A HN 0.499 nan 8.150 nan 0.000 0.480 101 Y N -2.159 117.899 120.300 -0.405 0.000 2.492 101 Y HA 0.549 5.098 4.550 -0.001 0.000 0.346 101 Y C -1.135 174.763 175.900 -0.005 0.000 0.997 101 Y CA -1.061 56.966 58.100 -0.122 0.000 1.025 101 Y CB 1.328 39.653 38.460 -0.224 0.000 1.263 101 Y HN 0.281 nan 8.280 nan 0.000 0.454 102 W N 0.753 122.093 121.300 0.067 0.000 2.781 102 W HA 0.724 5.383 4.660 -0.001 0.000 0.345 102 W C 0.376 176.978 176.519 0.138 0.000 1.085 102 W CA -1.225 56.152 57.345 0.054 0.000 1.198 102 W CB 1.354 30.759 29.460 -0.092 0.000 1.423 102 W HN 0.683 nan 8.180 nan 0.000 0.532 103 G N 0.851 109.892 108.800 0.402 0.000 2.563 103 G HA2 0.263 4.222 3.960 -0.001 0.000 0.283 103 G HA3 0.263 4.222 3.960 -0.001 0.000 0.283 103 G C 0.545 175.711 174.900 0.443 0.000 1.309 103 G CA -0.342 44.955 45.100 0.329 0.000 1.022 103 G HN 0.467 nan 8.290 nan 0.000 0.501 104 Q N -0.581 119.400 119.800 0.302 0.000 2.389 104 Q HA 0.236 4.576 4.340 -0.001 0.000 0.204 104 Q C 1.003 177.143 176.000 0.234 0.000 0.944 104 Q CA 0.833 56.805 55.803 0.282 0.000 0.908 104 Q CB -0.457 28.368 28.738 0.144 0.000 1.002 104 Q HN 1.750 nan 8.270 nan 0.000 0.493 105 G N 0.417 109.264 108.800 0.078 0.000 2.712 105 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.686 105 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.686 105 G C -1.025 173.744 174.900 -0.218 0.000 1.321 105 G CA -0.126 44.697 45.100 -0.461 0.000 0.813 105 G HN 0.418 nan 8.290 nan 0.000 0.599 106 T N 0.184 114.624 114.554 -0.189 0.000 2.952 106 T HA 0.552 4.901 4.350 -0.001 0.000 0.305 106 T C -0.444 174.232 174.700 -0.040 0.000 1.064 106 T CA -0.396 61.662 62.100 -0.071 0.000 1.008 106 T CB 1.248 70.110 68.868 -0.010 0.000 1.078 106 T HN 1.581 nan 8.240 nan 0.000 0.459 107 L N 6.046 127.244 121.223 -0.042 0.000 2.331 107 L HA 0.702 5.041 4.340 -0.001 0.000 0.278 107 L C -0.955 175.914 176.870 -0.001 0.000 1.106 107 L CA 0.158 54.992 54.840 -0.009 0.000 0.824 107 L CB 0.864 42.900 42.059 -0.038 0.000 1.142 107 L HN 0.487 nan 8.230 nan 0.000 0.443 108 V N 4.383 124.336 119.914 0.064 0.000 2.483 108 V HA 0.466 4.585 4.120 -0.001 0.000 0.297 108 V C -0.118 176.011 176.094 0.059 0.000 1.027 108 V CA -0.549 61.752 62.300 0.002 0.000 0.855 108 V CB 1.838 33.577 31.823 -0.140 0.000 0.995 108 V HN 0.855 nan 8.190 nan 0.000 0.424 109 T N 4.372 118.937 114.554 0.017 0.000 2.794 109 T HA 0.546 4.896 4.350 -0.001 0.000 0.280 109 T C -0.288 174.463 174.700 0.085 0.000 0.987 109 T CA -0.383 61.755 62.100 0.063 0.000 0.993 109 T CB 1.644 70.512 68.868 -0.000 0.000 0.939 109 T HN 0.336 nan 8.240 nan 0.000 0.449 110 V N 3.311 123.301 119.914 0.126 0.000 2.311 110 V HA 0.732 4.851 4.120 -0.001 0.000 0.275 110 V C 0.074 176.258 176.094 0.150 0.000 1.022 110 V CA -0.364 62.004 62.300 0.113 0.000 0.830 110 V CB 0.906 32.785 31.823 0.095 0.000 1.012 110 V HN 0.943 nan 8.190 nan 0.000 0.452 111 S N 3.353 119.153 115.700 0.167 0.000 2.567 111 S HA 0.678 5.147 4.470 -0.001 0.000 0.270 111 S C 0.493 175.168 174.600 0.126 0.000 1.152 111 S CA 0.287 58.592 58.200 0.175 0.000 0.835 111 S CB 2.011 65.413 63.200 0.336 0.000 1.115 111 S HN 0.887 nan 8.310 nan 0.000 0.459 112 A N 1.759 124.611 122.820 0.053 0.000 2.218 112 A HA 0.685 5.004 4.320 -0.001 0.000 0.209 112 A C 1.127 178.702 177.584 -0.016 0.000 1.168 112 A CA 0.714 52.764 52.037 0.022 0.000 0.804 112 A CB -0.780 18.219 19.000 -0.002 0.000 0.834 112 A HN 1.404 nan 8.150 nan 0.000 0.482 113 A N 0.473 123.235 122.820 -0.096 0.000 2.483 113 A HA 0.348 4.667 4.320 -0.001 0.000 0.238 113 A C 0.537 178.070 177.584 -0.085 0.000 1.070 113 A CA -0.036 51.832 52.037 -0.283 0.000 0.770 113 A CB 0.082 18.556 19.000 -0.876 0.000 1.008 113 A HN 0.409 nan 8.150 nan 0.000 0.497 114 K N 0.750 121.114 120.400 -0.061 0.000 2.202 114 K HA 0.225 4.544 4.320 -0.001 0.000 0.264 114 K C -0.184 176.562 176.600 0.243 0.000 1.010 114 K CA -0.071 56.266 56.287 0.083 0.000 0.940 114 K CB 0.486 33.008 32.500 0.037 0.000 0.983 114 K HN 0.734 nan 8.250 nan 0.000 0.475 115 T N 2.560 117.266 114.554 0.253 0.000 2.853 115 T HA 0.076 4.425 4.350 -0.001 0.000 0.298 115 T C -0.403 174.455 174.700 0.262 0.000 0.978 115 T CA 0.252 62.533 62.100 0.302 0.000 1.152 115 T CB 0.468 69.446 68.868 0.183 0.000 0.914 115 T HN 0.432 nan 8.240 nan 0.000 0.539 116 T N 2.949 117.711 114.554 0.345 0.000 2.881 116 T HA 0.599 4.948 4.350 -0.001 0.000 0.291 116 T C 0.228 175.093 174.700 0.275 0.000 0.990 116 T CA -0.703 61.549 62.100 0.253 0.000 0.976 116 T CB 1.397 70.385 68.868 0.199 0.000 0.970 116 T HN 0.755 nan 8.240 nan 0.000 0.438 117 A N 4.907 127.854 122.820 0.211 0.000 2.466 117 A HA 0.599 4.919 4.320 -0.001 0.000 0.238 117 A C -2.393 175.226 177.584 0.058 0.000 1.074 117 A CA -0.956 51.184 52.037 0.171 0.000 0.774 117 A CB -0.368 18.705 19.000 0.122 0.000 1.015 117 A HN 0.498 nan 8.150 nan 0.000 0.498 118 P HA 0.362 nan 4.420 nan 0.000 0.284 118 P C -0.679 176.576 177.300 -0.075 0.000 1.258 118 P CA -0.410 62.671 63.100 -0.032 0.000 0.824 118 P CB 1.294 32.881 31.700 -0.188 0.000 1.038 119 S N 0.511 116.157 115.700 -0.091 0.000 2.525 119 S HA 0.419 4.888 4.470 -0.001 0.000 0.278 119 S C -0.188 174.134 174.600 -0.463 0.000 1.234 119 S CA -0.487 57.538 58.200 -0.292 0.000 1.058 119 S CB 0.408 63.443 63.200 -0.276 0.000 0.983 119 S HN 0.158 nan 8.310 nan 0.000 0.495 120 V N 4.325 123.895 119.914 -0.574 0.000 2.407 120 V HA 0.411 4.530 4.120 -0.001 0.000 0.291 120 V C -1.497 174.311 176.094 -0.477 0.000 1.018 120 V CA -0.680 61.367 62.300 -0.422 0.000 0.842 120 V CB 0.633 32.316 31.823 -0.234 0.000 0.996 120 V HN 0.798 nan 8.190 nan 0.000 0.426 121 Y N 5.619 125.932 120.300 0.021 0.000 2.364 121 Y HA 0.594 5.143 4.550 -0.001 0.000 0.340 121 Y C -2.399 173.530 175.900 0.048 0.000 0.975 121 Y CA -3.301 54.821 58.100 0.035 0.000 1.089 121 Y CB 1.812 40.296 38.460 0.041 0.000 1.192 121 Y HN 0.436 nan 8.280 nan 0.000 0.454 122 P HA 0.255 nan 4.420 nan 0.000 0.280 122 P C -0.894 176.509 177.300 0.171 0.000 1.244 122 P CA -0.209 62.998 63.100 0.178 0.000 0.784 122 P CB 0.903 32.703 31.700 0.167 0.000 0.913 123 L N 2.324 123.641 121.223 0.157 0.000 2.301 123 L HA 0.625 4.965 4.340 -0.001 0.000 0.278 123 L C 0.392 177.289 176.870 0.045 0.000 1.022 123 L CA -0.762 54.140 54.840 0.103 0.000 0.854 123 L CB 1.095 43.214 42.059 0.101 0.000 1.226 123 L HN 0.346 nan 8.230 nan 0.000 0.429 124 A N 5.130 127.986 122.820 0.060 0.000 2.312 124 A HA 0.846 5.165 4.320 -0.001 0.000 0.326 124 A C -2.356 175.256 177.584 0.047 0.000 1.172 124 A CA -1.444 50.622 52.037 0.048 0.000 0.821 124 A CB 0.504 19.625 19.000 0.201 0.000 1.166 124 A HN 0.406 nan 8.150 nan 0.000 0.493 125 P HA 0.268 nan 4.420 nan 0.000 0.271 125 P C 0.368 177.721 177.300 0.088 0.000 1.233 125 P CA -0.312 62.815 63.100 0.044 0.000 0.789 125 P CB 0.259 31.988 31.700 0.049 0.000 0.951 133 S N -1.249 114.464 115.700 0.022 0.000 2.439 133 S HA 0.331 4.800 4.470 -0.001 0.000 0.224 133 S C 1.067 175.680 174.600 0.022 0.000 1.029 133 S CA 1.303 59.515 58.200 0.021 0.000 0.946 133 S CB 0.041 63.250 63.200 0.015 0.000 0.797 133 S HN 0.669 nan 8.310 nan 0.000 0.504 134 S N 0.241 115.952 115.700 0.019 0.000 2.621 134 S HA 0.766 5.235 4.470 -0.001 0.000 0.302 134 S C -1.132 173.478 174.600 0.016 0.000 1.093 134 S CA -0.611 57.597 58.200 0.013 0.000 1.017 134 S CB 2.018 65.220 63.200 0.002 0.000 1.077 134 S HN 0.359 nan 8.310 nan 0.000 0.517 135 V N 1.912 121.827 119.914 0.001 0.000 2.686 135 V HA 0.642 4.762 4.120 -0.001 0.000 0.306 135 V C -1.069 174.961 176.094 -0.106 0.000 1.065 135 V CA -0.194 62.098 62.300 -0.014 0.000 0.894 135 V CB 2.120 33.983 31.823 0.067 0.000 1.004 135 V HN 0.915 nan 8.190 nan 0.000 0.424 136 T N 8.007 122.486 114.554 -0.124 0.000 2.771 136 T HA 0.712 5.061 4.350 -0.001 0.000 0.281 136 T C -0.691 173.854 174.700 -0.258 0.000 0.982 136 T CA -0.209 61.791 62.100 -0.166 0.000 0.978 136 T CB 1.107 69.932 68.868 -0.072 0.000 0.930 136 T HN 0.442 nan 8.240 nan 0.000 0.447 137 L N 2.201 123.197 121.223 -0.377 0.000 2.322 137 L HA 0.904 5.243 4.340 -0.001 0.000 0.269 137 L C 0.752 177.499 176.870 -0.205 0.000 1.012 137 L CA -0.364 54.230 54.840 -0.410 0.000 0.815 137 L CB 1.561 43.217 42.059 -0.672 0.000 1.295 137 L HN 0.806 nan 8.230 nan 0.000 0.438 138 G N -1.049 107.760 108.800 0.016 0.000 2.680 138 G HA2 0.604 4.564 3.960 -0.001 0.000 0.290 138 G HA3 0.604 4.564 3.960 -0.001 0.000 0.290 138 G C -2.032 173.123 174.900 0.425 0.000 1.355 138 G CA -0.473 44.771 45.100 0.240 0.000 0.903 138 G HN 0.668 nan 8.290 nan 0.000 0.474 139 c N 0.787 119.632 118.600 0.408 0.000 2.535 139 c HA 0.730 5.300 4.570 -0.001 0.000 0.319 139 c C -1.088 173.103 174.090 0.168 0.000 1.171 139 c CA -0.711 55.745 56.329 0.211 0.000 1.394 139 c CB 0.503 42.984 42.510 -0.049 0.000 1.990 139 c HN 0.774 nan 8.230 nan 0.000 0.466 140 L N 6.869 128.186 121.223 0.156 0.000 2.298 140 L HA 0.736 5.075 4.340 -0.001 0.000 0.284 140 L C -0.783 176.166 176.870 0.131 0.000 1.013 140 L CA 0.033 54.978 54.840 0.176 0.000 0.824 140 L CB 1.550 43.752 42.059 0.238 0.000 1.221 140 L HN 0.500 nan 8.230 nan 0.000 0.418 141 V N 5.685 125.671 119.914 0.120 0.000 2.328 141 V HA 0.489 4.609 4.120 -0.001 0.000 0.278 141 V C -0.058 176.168 176.094 0.221 0.000 1.021 141 V CA -0.630 61.725 62.300 0.092 0.000 0.838 141 V CB 1.127 32.971 31.823 0.034 0.000 0.999 141 V HN 0.751 nan 8.190 nan 0.000 0.447 142 K N 3.118 123.625 120.400 0.179 0.000 2.316 142 K HA 0.645 4.964 4.320 -0.001 0.000 0.251 142 K C 0.677 177.380 176.600 0.171 0.000 0.934 142 K CA 0.070 56.474 56.287 0.195 0.000 0.802 142 K CB 1.778 34.419 32.500 0.236 0.000 1.171 142 K HN 0.894 nan 8.250 nan 0.000 0.426 143 G N 3.061 111.921 108.800 0.101 0.000 2.272 143 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.280 143 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.280 143 G C -0.693 174.273 174.900 0.110 0.000 1.067 143 G CA 1.038 46.177 45.100 0.064 0.000 0.902 143 G HN 0.633 nan 8.290 nan 0.000 0.500 144 Y N -2.191 118.152 120.300 0.070 0.000 2.567 144 Y HA 0.886 5.435 4.550 -0.001 0.000 0.333 144 Y C -0.428 175.643 175.900 0.285 0.000 1.106 144 Y CA -2.948 55.164 58.100 0.020 0.000 1.157 144 Y CB 1.518 39.787 38.460 -0.319 0.000 1.277 144 Y HN 0.401 nan 8.280 nan 0.000 0.490 145 F N 2.353 122.479 119.950 0.293 0.000 2.654 145 F HA 0.608 5.134 4.527 -0.001 0.000 0.314 145 F C -3.047 173.018 175.800 0.442 0.000 1.116 145 F CA -2.054 56.161 58.000 0.358 0.000 1.017 145 F CB 2.202 41.325 39.000 0.204 0.000 1.285 145 F HN 0.420 nan 8.300 nan 0.000 0.448 146 P HA 0.313 nan 4.420 nan 0.000 0.325 146 P C -1.015 176.218 177.300 -0.113 0.000 1.298 146 P CA -0.353 62.305 63.100 -0.737 0.000 0.771 146 P CB 0.946 32.101 31.700 -0.908 0.000 1.389 147 E N -0.070 119.910 120.200 -0.366 0.000 2.374 147 E HA 0.290 4.639 4.350 -0.001 0.000 0.260 147 E C -1.974 174.560 176.600 -0.111 0.000 1.101 147 E CA -0.919 55.342 56.400 -0.232 0.000 0.907 147 E CB -0.260 29.167 29.700 -0.455 0.000 1.014 147 E HN 0.359 nan 8.360 nan 0.000 0.427 148 P HA 0.302 nan 4.420 nan 0.000 0.291 148 P C -0.925 176.358 177.300 -0.028 0.000 1.304 148 P CA -0.685 62.387 63.100 -0.047 0.000 0.929 148 P CB 1.059 32.723 31.700 -0.061 0.000 1.317 149 V N -3.414 116.422 119.914 -0.131 0.000 2.994 149 V HA 0.925 5.044 4.120 -0.001 0.000 0.318 149 V C -0.327 175.689 176.094 -0.130 0.000 1.085 149 V CA -0.720 61.461 62.300 -0.198 0.000 0.998 149 V CB 1.212 32.745 31.823 -0.483 0.000 1.063 149 V HN 0.745 nan 8.190 nan 0.000 0.447 150 T N 1.178 115.658 114.554 -0.124 0.000 2.807 150 T HA 0.749 5.099 4.350 -0.001 0.000 0.279 150 T C -0.884 173.737 174.700 -0.131 0.000 0.993 150 T CA -0.496 61.543 62.100 -0.102 0.000 0.970 150 T CB 1.428 70.250 68.868 -0.077 0.000 0.950 150 T HN 1.064 nan 8.240 nan 0.000 0.441 151 L N 3.453 124.597 121.223 -0.131 0.000 2.409 151 L HA 0.780 5.119 4.340 -0.001 0.000 0.272 151 L C -0.393 176.354 176.870 -0.206 0.000 0.980 151 L CA -0.313 54.408 54.840 -0.198 0.000 0.826 151 L CB 2.045 43.984 42.059 -0.201 0.000 1.268 151 L HN 1.157 nan 8.230 nan 0.000 0.407 152 T N -0.705 113.681 114.554 -0.280 0.000 2.901 152 T HA 0.580 4.929 4.350 -0.001 0.000 0.293 152 T C -1.383 173.102 174.700 -0.360 0.000 1.084 152 T CA -0.613 61.362 62.100 -0.208 0.000 1.008 152 T CB 1.289 70.106 68.868 -0.085 0.000 1.170 152 T HN 0.526 nan 8.240 nan 0.000 0.509 153 W N 1.080 122.367 121.300 -0.021 0.000 2.532 153 W HA 0.545 5.204 4.660 -0.001 0.000 0.321 153 W C -0.009 176.505 176.519 -0.007 0.000 1.037 153 W CA -0.369 56.967 57.345 -0.016 0.000 1.220 153 W CB 0.921 30.365 29.460 -0.027 0.000 1.361 153 W HN 0.813 nan 8.180 nan 0.000 0.468 154 N N 2.095 120.926 118.700 0.220 0.000 2.725 154 N HA -0.234 4.506 4.740 -0.001 0.000 0.251 154 N C 0.133 175.690 175.510 0.079 0.000 1.031 154 N CA 1.562 54.694 53.050 0.137 0.000 0.720 154 N CB -1.683 36.891 38.487 0.145 0.000 0.930 154 N HN 0.514 nan 8.380 nan 0.000 0.543 155 S N -2.386 113.337 115.700 0.038 0.000 3.581 155 S HA -0.151 4.318 4.470 -0.001 0.000 0.354 155 S C 1.411 176.024 174.600 0.022 0.000 1.059 155 S CA 1.857 60.064 58.200 0.012 0.000 1.060 155 S CB -1.523 61.684 63.200 0.012 0.000 0.908 155 S HN 1.632 nan 8.310 nan 0.000 0.475 156 G N -0.357 108.467 108.800 0.041 0.000 2.199 156 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.254 156 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.254 156 G C 0.819 175.751 174.900 0.054 0.000 0.982 156 G CA 0.763 45.889 45.100 0.044 0.000 0.632 156 G HN 1.683 nan 8.290 nan 0.000 0.529 157 S N -1.077 114.658 115.700 0.059 0.000 2.607 157 S HA 0.489 4.958 4.470 -0.001 0.000 0.224 157 S C 0.687 175.322 174.600 0.058 0.000 0.969 157 S CA 0.980 59.211 58.200 0.051 0.000 0.927 157 S CB 0.446 63.673 63.200 0.046 0.000 0.772 157 S HN 1.110 nan 8.310 nan 0.000 0.533 158 L N 1.566 122.843 121.223 0.090 0.000 2.353 158 L HA 0.634 4.973 4.340 -0.001 0.000 0.270 158 L C 0.559 177.476 176.870 0.078 0.000 1.003 158 L CA -0.073 54.813 54.840 0.076 0.000 0.862 158 L CB 1.469 43.589 42.059 0.103 0.000 1.221 158 L HN 0.140 nan 8.230 nan 0.000 0.430 159 S N 1.379 117.093 115.700 0.023 0.000 2.613 159 S HA 0.273 4.742 4.470 -0.001 0.000 0.235 159 S C 0.589 175.159 174.600 -0.049 0.000 1.073 159 S CA 0.137 58.343 58.200 0.011 0.000 0.899 159 S CB 0.246 63.453 63.200 0.010 0.000 0.818 159 S HN 0.612 nan 8.310 nan 0.000 0.484 160 S N 1.022 116.684 115.700 -0.063 0.000 2.576 160 S HA 0.487 4.957 4.470 -0.001 0.000 0.276 160 S C 1.108 175.615 174.600 -0.155 0.000 1.339 160 S CA 0.286 58.430 58.200 -0.094 0.000 1.039 160 S CB 0.685 63.845 63.200 -0.066 0.000 0.902 160 S HN 1.062 nan 8.310 nan 0.000 0.516 161 G N 0.971 109.652 108.800 -0.198 0.000 2.179 161 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.257 161 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.257 161 G C -0.025 174.636 174.900 -0.398 0.000 1.010 161 G CA 0.143 45.084 45.100 -0.267 0.000 0.736 161 G HN 0.676 nan 8.290 nan 0.000 0.513 162 V N 0.463 120.136 119.914 -0.403 0.000 2.427 162 V HA 0.571 4.691 4.120 -0.001 0.000 0.286 162 V C 0.078 175.893 176.094 -0.464 0.000 1.034 162 V CA -0.656 61.440 62.300 -0.340 0.000 0.893 162 V CB 1.445 33.209 31.823 -0.098 0.000 0.982 162 V HN 0.419 nan 8.190 nan 0.000 0.452 163 H N 1.577 120.585 119.070 -0.104 0.000 2.646 163 H HA 0.498 5.053 4.556 -0.001 0.000 0.328 163 H C -0.311 174.788 175.328 -0.382 0.000 0.998 163 H CA -0.387 55.480 56.048 -0.303 0.000 1.225 163 H CB 1.461 30.973 29.762 -0.417 0.000 1.457 163 H HN 0.586 nan 8.280 nan 0.000 0.505 164 T N 4.603 119.020 114.554 -0.229 0.000 2.758 164 T HA 0.279 4.629 4.350 -0.001 0.000 0.285 164 T C -0.371 174.198 174.700 -0.218 0.000 0.981 164 T CA -0.619 61.414 62.100 -0.112 0.000 0.965 164 T CB 0.096 68.974 68.868 0.016 0.000 0.927 164 T HN 0.236 nan 8.240 nan 0.000 0.448 165 F N 3.769 123.793 119.950 0.123 0.000 2.385 165 F HA 0.429 4.956 4.527 -0.001 0.000 0.336 165 F C -1.816 174.040 175.800 0.093 0.000 1.100 165 F CA -2.691 55.368 58.000 0.099 0.000 1.116 165 F CB 0.202 39.257 39.000 0.091 0.000 1.166 165 F HN 0.320 nan 8.300 nan 0.000 0.511 166 P HA 0.138 nan 4.420 nan 0.000 0.268 166 P C -0.795 176.623 177.300 0.197 0.000 1.205 166 P CA -0.291 62.913 63.100 0.174 0.000 0.771 166 P CB 0.475 32.263 31.700 0.146 0.000 0.858 167 A N 2.891 125.819 122.820 0.180 0.000 2.462 167 A HA 0.337 4.656 4.320 -0.001 0.000 0.243 167 A C -0.140 177.594 177.584 0.250 0.000 1.076 167 A CA 0.006 52.177 52.037 0.223 0.000 0.773 167 A CB -0.041 19.077 19.000 0.197 0.000 1.010 167 A HN 0.387 nan 8.150 nan 0.000 0.493 168 V N 3.147 123.198 119.914 0.228 0.000 2.495 168 V HA 0.319 4.438 4.120 -0.001 0.000 0.298 168 V C -0.372 175.770 176.094 0.080 0.000 1.031 168 V CA -0.565 61.830 62.300 0.157 0.000 0.871 168 V CB 1.477 33.351 31.823 0.084 0.000 0.988 168 V HN 0.807 nan 8.190 nan 0.000 0.432 169 L N 5.530 126.729 121.223 -0.040 0.000 2.283 169 L HA 0.508 4.847 4.340 -0.001 0.000 0.287 169 L C 0.022 176.770 176.870 -0.202 0.000 1.073 169 L CA 0.352 54.979 54.840 -0.355 0.000 0.822 169 L CB 0.884 42.656 42.059 -0.479 0.000 1.186 169 L HN 0.879 nan 8.230 nan 0.000 0.436 170 Q N 3.268 122.950 119.800 -0.196 0.000 2.394 170 Q HA 0.596 4.935 4.340 -0.001 0.000 0.261 170 Q C -0.519 175.401 176.000 -0.133 0.000 1.023 170 Q CA -0.320 55.409 55.803 -0.123 0.000 0.720 170 Q CB 1.142 29.837 28.738 -0.071 0.000 1.241 170 Q HN 0.591 nan 8.270 nan 0.000 0.483 171 S N 3.478 119.097 115.700 -0.134 0.000 4.107 171 S HA -0.101 4.368 4.470 -0.001 0.000 0.368 171 S C -0.338 174.162 174.600 -0.167 0.000 0.980 171 S CA 0.662 58.787 58.200 -0.125 0.000 1.056 171 S CB -1.446 61.699 63.200 -0.090 0.000 0.830 171 S HN 1.009 nan 8.310 nan 0.000 0.502 172 D N -0.903 119.365 120.400 -0.220 0.000 3.039 172 D HA -0.204 4.435 4.640 -0.001 0.000 0.222 172 D C -0.133 175.968 176.300 -0.333 0.000 1.179 172 D CA 1.754 55.559 54.000 -0.324 0.000 0.880 172 D CB -0.832 39.778 40.800 -0.317 0.000 1.115 172 D HN 0.684 nan 8.370 nan 0.000 0.416 173 L N -0.324 120.741 121.223 -0.263 0.000 2.422 173 L HA 0.409 4.749 4.340 -0.001 0.000 0.264 173 L C -0.358 176.326 176.870 -0.310 0.000 0.984 173 L CA -1.002 53.726 54.840 -0.186 0.000 0.819 173 L CB 1.674 43.674 42.059 -0.098 0.000 1.330 173 L HN -0.227 nan 8.230 nan 0.000 0.410 174 Y N 0.474 120.589 120.300 -0.309 0.000 2.310 174 Y HA 0.464 5.014 4.550 -0.001 0.000 0.326 174 Y C 0.449 176.081 175.900 -0.445 0.000 1.151 174 Y CA -0.149 57.652 58.100 -0.498 0.000 1.195 174 Y CB 1.917 39.796 38.460 -0.968 0.000 1.210 174 Y HN 0.368 nan 8.280 nan 0.000 0.483 175 T N 4.869 119.417 114.554 -0.009 0.000 2.861 175 T HA 0.617 4.966 4.350 -0.001 0.000 0.287 175 T C -1.375 173.438 174.700 0.189 0.000 1.003 175 T CA -0.677 61.482 62.100 0.097 0.000 0.977 175 T CB 1.077 69.990 68.868 0.074 0.000 0.996 175 T HN 0.541 nan 8.240 nan 0.000 0.448 176 L N 2.508 123.889 121.223 0.264 0.000 2.393 176 L HA 0.886 5.225 4.340 -0.001 0.000 0.260 176 L C -0.830 176.170 176.870 0.216 0.000 1.002 176 L CA -0.417 54.577 54.840 0.256 0.000 0.818 176 L CB 2.063 44.302 42.059 0.300 0.000 1.369 176 L HN 0.803 nan 8.230 nan 0.000 0.412 177 S N 1.449 117.299 115.700 0.249 0.000 2.595 177 S HA 0.823 5.292 4.470 -0.001 0.000 0.281 177 S C -1.000 173.862 174.600 0.437 0.000 1.117 177 S CA -0.653 57.707 58.200 0.267 0.000 0.873 177 S CB 1.808 65.108 63.200 0.167 0.000 1.108 177 S HN 0.741 nan 8.310 nan 0.000 0.477 178 S N 0.690 116.644 115.700 0.423 0.000 2.540 178 S HA 0.778 5.247 4.470 -0.001 0.000 0.275 178 S C -0.887 174.065 174.600 0.586 0.000 1.123 178 S CA -0.343 58.162 58.200 0.509 0.000 0.907 178 S CB 1.376 64.817 63.200 0.402 0.000 1.081 178 S HN 1.521 nan 8.310 nan 0.000 0.476 179 S N 2.462 118.456 115.700 0.489 0.000 2.568 179 S HA 0.853 5.322 4.470 -0.001 0.000 0.302 179 S C -0.962 173.591 174.600 -0.078 0.000 1.082 179 S CA -0.718 57.633 58.200 0.251 0.000 1.009 179 S CB 1.584 64.979 63.200 0.325 0.000 1.069 179 S HN 1.156 nan 8.310 nan 0.000 0.500 180 V N 1.971 121.621 119.914 -0.440 0.000 2.623 180 V HA 0.689 4.808 4.120 -0.001 0.000 0.304 180 V C -1.030 174.810 176.094 -0.423 0.000 1.054 180 V CA -0.092 61.825 62.300 -0.638 0.000 0.882 180 V CB 2.042 33.073 31.823 -1.320 0.000 1.002 180 V HN 1.124 nan 8.190 nan 0.000 0.424 181 T N 6.681 121.068 114.554 -0.279 0.000 2.770 181 T HA 0.692 5.041 4.350 -0.001 0.000 0.283 181 T C -0.356 174.247 174.700 -0.161 0.000 0.988 181 T CA -0.230 61.764 62.100 -0.177 0.000 0.957 181 T CB 1.270 70.093 68.868 -0.074 0.000 0.930 181 T HN 1.093 nan 8.240 nan 0.000 0.443 182 V N 0.695 120.529 119.914 -0.133 0.000 3.158 182 V HA 0.728 4.847 4.120 -0.001 0.000 0.311 182 V C 0.235 176.317 176.094 -0.021 0.000 1.181 182 V CA -1.107 61.149 62.300 -0.074 0.000 1.054 182 V CB 1.361 33.147 31.823 -0.063 0.000 1.085 182 V HN 0.698 nan 8.190 nan 0.000 0.446 183 T N 1.451 116.008 114.554 0.004 0.000 2.937 183 T HA 0.075 4.424 4.350 -0.001 0.000 0.316 183 T C 1.395 176.129 174.700 0.057 0.000 1.079 183 T CA 1.028 63.142 62.100 0.024 0.000 1.131 183 T CB 1.066 69.948 68.868 0.023 0.000 1.000 183 T HN 1.163 nan 8.240 nan 0.000 0.549 184 S N 1.713 117.447 115.700 0.057 0.000 2.419 184 S HA -0.123 4.347 4.470 -0.001 0.000 0.235 184 S C 1.763 176.417 174.600 0.090 0.000 1.019 184 S CA 1.479 59.730 58.200 0.084 0.000 0.982 184 S CB -0.304 62.932 63.200 0.060 0.000 0.789 184 S HN 0.786 nan 8.310 nan 0.000 0.490 185 S N -0.726 115.011 115.700 0.061 0.000 2.583 185 S HA 0.275 4.745 4.470 -0.001 0.000 0.239 185 S C 0.884 175.514 174.600 0.050 0.000 0.966 185 S CA -0.111 58.115 58.200 0.044 0.000 0.973 185 S CB 0.404 63.619 63.200 0.025 0.000 0.794 185 S HN 0.394 nan 8.310 nan 0.000 0.463 186 T N 0.403 115.009 114.554 0.087 0.000 3.042 186 T HA 0.214 4.564 4.350 -0.001 0.000 0.245 186 T C -0.345 174.454 174.700 0.164 0.000 1.029 186 T CA 0.047 62.206 62.100 0.098 0.000 1.120 186 T CB 0.083 69.004 68.868 0.089 0.000 0.917 186 T HN 0.694 nan 8.240 nan 0.000 0.467 187 W N 2.450 123.741 121.300 -0.013 0.000 2.819 187 W HA 0.483 5.142 4.660 -0.001 0.000 0.337 187 W C -2.631 173.886 176.519 -0.002 0.000 1.077 187 W CA -2.208 55.133 57.345 -0.008 0.000 1.226 187 W CB 1.720 31.170 29.460 -0.018 0.000 1.419 187 W HN -0.167 nan 8.180 nan 0.000 0.502 188 P HA -0.013 nan 4.420 nan 0.000 0.257 188 P C 1.370 178.406 177.300 -0.441 0.000 1.281 188 P CA 0.870 63.210 63.100 -1.268 0.000 0.826 188 P CB 0.300 31.146 31.700 -1.424 0.000 1.237 189 S N -0.530 115.037 115.700 -0.221 0.000 2.374 189 S HA -0.198 4.271 4.470 -0.001 0.000 0.227 189 S C 0.948 175.519 174.600 -0.048 0.000 1.037 189 S CA 0.954 59.090 58.200 -0.107 0.000 1.024 189 S CB -1.020 62.147 63.200 -0.055 0.000 0.861 189 S HN 0.280 nan 8.310 nan 0.000 0.456 190 Q N 2.334 122.139 119.800 0.008 0.000 2.314 190 Q HA 0.484 4.824 4.340 -0.001 0.000 0.259 190 Q C -0.423 175.659 176.000 0.135 0.000 0.951 190 Q CA -0.466 55.374 55.803 0.063 0.000 0.909 190 Q CB 1.692 30.478 28.738 0.080 0.000 1.236 190 Q HN 0.567 nan 8.270 nan 0.000 0.444 191 S N 2.925 118.696 115.700 0.118 0.000 2.562 191 S HA 0.395 4.865 4.470 -0.001 0.000 0.281 191 S C 0.008 174.763 174.600 0.257 0.000 1.333 191 S CA -0.343 57.970 58.200 0.188 0.000 1.052 191 S CB 0.465 63.738 63.200 0.123 0.000 0.884 191 S HN 0.524 nan 8.310 nan 0.000 0.506 192 I N 2.117 122.901 120.570 0.356 0.000 2.498 192 I HA 0.373 4.543 4.170 -0.001 0.000 0.290 192 I C -0.374 175.932 176.117 0.314 0.000 1.032 192 I CA -0.482 60.993 61.300 0.291 0.000 1.073 192 I CB 2.464 40.567 38.000 0.171 0.000 1.251 192 I HN 0.648 nan 8.210 nan 0.000 0.426 193 T N 4.023 118.761 114.554 0.307 0.000 2.876 193 T HA 0.252 4.601 4.350 -0.001 0.000 0.289 193 T C -1.020 173.764 174.700 0.139 0.000 1.014 193 T CA -0.384 61.845 62.100 0.215 0.000 0.986 193 T CB 1.898 70.837 68.868 0.118 0.000 1.021 193 T HN 0.619 nan 8.240 nan 0.000 0.458 194 c N 3.973 122.520 118.600 -0.087 0.000 2.273 194 c HA 0.592 5.161 4.570 -0.001 0.000 0.328 194 c C -0.311 173.583 174.090 -0.327 0.000 1.275 194 c CA -0.774 55.242 56.329 -0.522 0.000 1.704 194 c CB -1.517 40.603 42.510 -0.649 0.000 2.326 194 c HN 0.934 nan 8.230 nan 0.000 0.517 195 N N 3.953 122.445 118.700 -0.348 0.000 2.417 195 N HA 0.620 5.360 4.740 -0.001 0.000 0.274 195 N C -1.336 174.034 175.510 -0.234 0.000 0.987 195 N CA -0.530 52.389 53.050 -0.218 0.000 0.912 195 N CB 1.756 40.157 38.487 -0.144 0.000 1.177 195 N HN 0.414 nan 8.380 nan 0.000 0.490 196 V N 0.906 120.706 119.914 -0.190 0.000 2.531 196 V HA 0.815 4.935 4.120 -0.001 0.000 0.301 196 V C -0.432 175.580 176.094 -0.136 0.000 1.034 196 V CA -0.880 61.309 62.300 -0.185 0.000 0.865 196 V CB 1.438 33.136 31.823 -0.207 0.000 0.995 196 V HN 0.796 nan 8.190 nan 0.000 0.424 197 A N 2.837 125.583 122.820 -0.123 0.000 2.331 197 A HA 0.694 5.013 4.320 -0.001 0.000 0.320 197 A C -0.607 176.944 177.584 -0.055 0.000 1.138 197 A CA -0.480 51.507 52.037 -0.082 0.000 0.790 197 A CB 0.718 19.672 19.000 -0.076 0.000 1.206 197 A HN 1.002 nan 8.150 nan 0.000 0.470 198 H N 4.611 123.585 119.070 -0.160 0.000 2.645 198 H HA 0.266 4.822 4.556 -0.001 0.000 0.257 198 H C -2.181 173.084 175.328 -0.105 0.000 1.269 198 H CA -1.987 53.959 56.048 -0.170 0.000 1.409 198 H CB 1.328 30.978 29.762 -0.187 0.000 1.434 198 H HN 0.385 nan 8.280 nan 0.000 0.505 199 P HA -0.222 nan 4.420 nan 0.000 0.216 199 P C 1.489 178.605 177.300 -0.306 0.000 1.157 199 P CA 2.103 65.073 63.100 -0.217 0.000 0.880 199 P CB 0.178 31.778 31.700 -0.165 0.000 0.791 200 A N -0.127 122.382 122.820 -0.520 0.000 1.927 200 A HA -0.223 4.096 4.320 -0.001 0.000 0.220 200 A C 2.112 179.517 177.584 -0.298 0.000 1.185 200 A CA 2.644 54.423 52.037 -0.429 0.000 0.639 200 A CB -1.475 17.224 19.000 -0.502 0.000 0.820 200 A HN 0.393 nan 8.150 nan 0.000 0.451 201 S N -2.396 113.095 115.700 -0.349 0.000 2.568 201 S HA 0.345 4.814 4.470 -0.001 0.000 0.232 201 S C 0.500 175.071 174.600 -0.048 0.000 0.975 201 S CA 0.660 58.818 58.200 -0.069 0.000 0.949 201 S CB -0.171 63.108 63.200 0.133 0.000 0.829 201 S HN 0.720 nan 8.310 nan 0.000 0.479 202 S N 1.239 116.880 115.700 -0.098 0.000 3.614 202 S HA -0.132 4.337 4.470 -0.001 0.000 0.360 202 S C 0.105 174.686 174.600 -0.032 0.000 1.023 202 S CA 0.960 59.123 58.200 -0.062 0.000 1.114 202 S CB -2.083 61.090 63.200 -0.044 0.000 0.907 202 S HN 0.785 nan 8.310 nan 0.000 0.470 203 T N 1.684 116.228 114.554 -0.016 0.000 2.829 203 T HA 0.603 4.953 4.350 -0.001 0.000 0.282 203 T C -0.074 174.614 174.700 -0.020 0.000 0.990 203 T CA -0.534 61.569 62.100 0.004 0.000 1.028 203 T CB 1.457 70.356 68.868 0.052 0.000 0.951 203 T HN 0.182 nan 8.240 nan 0.000 0.460 204 K N 2.730 123.111 120.400 -0.031 0.000 2.637 204 K HA 0.567 4.886 4.320 -0.001 0.000 0.248 204 K C -1.745 174.824 176.600 -0.052 0.000 0.971 204 K CA -0.532 55.727 56.287 -0.047 0.000 0.858 204 K CB 0.984 33.459 32.500 -0.043 0.000 1.170 204 K HN 0.380 nan 8.250 nan 0.000 0.443 205 V N 3.137 123.008 119.914 -0.072 0.000 2.628 205 V HA 0.536 4.655 4.120 -0.001 0.000 0.306 205 V C -0.967 175.078 176.094 -0.082 0.000 1.045 205 V CA -0.820 61.435 62.300 -0.075 0.000 0.905 205 V CB 2.097 33.863 31.823 -0.095 0.000 0.997 205 V HN 0.695 nan 8.190 nan 0.000 0.436 206 D N 3.085 123.449 120.400 -0.060 0.000 2.462 206 D HA 0.426 5.065 4.640 -0.001 0.000 0.245 206 D C -0.521 175.759 176.300 -0.032 0.000 1.122 206 D CA -0.491 53.477 54.000 -0.052 0.000 0.864 206 D CB 1.815 42.598 40.800 -0.028 0.000 1.098 206 D HN 0.328 nan 8.370 nan 0.000 0.541 207 K N 1.743 122.118 120.400 -0.043 0.000 2.367 207 K HA 0.248 4.567 4.320 -0.001 0.000 0.263 207 K C -0.425 176.203 176.600 0.047 0.000 1.000 207 K CA -0.731 55.554 56.287 -0.003 0.000 0.891 207 K CB 1.006 33.493 32.500 -0.022 0.000 1.117 207 K HN 0.088 nan 8.250 nan 0.000 0.443 208 K N 4.946 125.396 120.400 0.084 0.000 2.298 208 K HA 0.203 4.522 4.320 -0.001 0.000 0.280 208 K C -0.265 176.448 176.600 0.188 0.000 1.032 208 K CA -0.534 55.838 56.287 0.141 0.000 0.958 208 K CB 0.526 33.103 32.500 0.129 0.000 0.978 208 K HN 0.501 nan 8.250 nan 0.000 0.472 209 I N 4.912 125.641 120.570 0.265 0.000 2.329 209 I HA 0.105 4.274 4.170 -0.001 0.000 0.295 209 I C 0.161 176.533 176.117 0.425 0.000 1.109 209 I CA 0.076 61.559 61.300 0.305 0.000 1.297 209 I CB 0.223 38.364 38.000 0.235 0.000 1.433 209 I HN 0.598 nan 8.210 nan 0.000 0.509 210 E N 7.638 128.026 120.200 0.312 0.000 2.197 210 E HA 0.410 4.759 4.350 -0.001 0.000 0.281 210 E C -2.127 174.661 176.600 0.313 0.000 0.995 210 E CA -1.744 54.815 56.400 0.264 0.000 0.808 210 E CB 1.157 30.947 29.700 0.151 0.000 1.093 210 E HN 0.297 nan 8.360 nan 0.000 0.394 211 P HA 0.041 nan 4.420 nan 0.000 0.269 211 P C -0.038 177.352 177.300 0.149 0.000 1.217 211 P CA 0.138 63.368 63.100 0.218 0.000 0.783 211 P CB 0.645 32.287 31.700 -0.097 0.000 0.898 212 R N 0.615 121.205 120.500 0.151 0.000 2.577 212 R HA 0.450 4.789 4.340 -0.001 0.000 0.269 212 R C 1.148 177.483 176.300 0.058 0.000 1.084 212 R CA -0.506 55.652 56.100 0.097 0.000 1.163 212 R CB 0.098 30.454 30.300 0.094 0.000 1.100 212 R HN 0.585 nan 8.270 nan 0.000 0.547 213 G N 0.000 108.826 108.800 0.044 0.000 5.446 213 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 213 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 213 G CA 0.000 45.117 45.100 0.028 0.000 0.502 213 G HN 0.000 nan 8.290 nan 0.000 0.925