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 3eo0_1_D DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGSSVKV ScKASGYTFS SNVISWVRQA PGQGLEWMGG DATA SEQUENCE VIPIVDIANY AQRFKGRVTI TADESTSTTY MELSSLRSED TAVYYcASTL DATA SEQUENCE GLVLDAMDYW GQGTLVTVSS ASTKGPSVFP LAPCSRSTSE STAALGCLVK DATA SEQUENCE DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTKT DATA SEQUENCE YTCNVDHKPS NTKVDKRVEP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.904 176.000 -0.160 0.000 1.003 1 Q CA 0.000 55.750 55.803 -0.089 0.000 1.022 1 Q CB 0.000 28.705 28.738 -0.056 0.000 1.108 2 V N 2.144 121.886 119.914 -0.286 0.000 2.540 2 V HA 0.094 4.214 4.120 -0.000 0.000 0.297 2 V C 0.143 176.020 176.094 -0.361 0.000 1.024 2 V CA 0.945 62.890 62.300 -0.592 0.000 1.105 2 V CB 1.138 32.234 31.823 -1.211 0.000 0.938 2 V HN 0.478 nan 8.190 nan 0.000 0.482 3 Q N 4.228 123.889 119.800 -0.231 0.000 2.340 3 Q HA 0.604 4.944 4.340 -0.000 0.000 0.276 3 Q C -1.571 174.470 176.000 0.068 0.000 1.048 3 Q CA -0.754 55.028 55.803 -0.035 0.000 0.832 3 Q CB 2.859 31.593 28.738 -0.007 0.000 1.373 3 Q HN 0.605 nan 8.270 nan 0.000 0.409 4 L N 2.191 123.468 121.223 0.091 0.000 2.343 4 L HA 0.586 4.926 4.340 -0.000 0.000 0.278 4 L C -0.995 175.910 176.870 0.060 0.000 0.996 4 L CA -0.868 54.018 54.840 0.076 0.000 0.831 4 L CB 1.808 43.905 42.059 0.063 0.000 1.232 4 L HN 0.290 nan 8.230 nan 0.000 0.413 5 V N 3.667 123.605 119.914 0.040 0.000 2.357 5 V HA 0.350 4.470 4.120 -0.000 0.000 0.284 5 V C -0.041 176.077 176.094 0.040 0.000 1.018 5 V CA -0.558 61.768 62.300 0.044 0.000 0.841 5 V CB 1.557 33.401 31.823 0.036 0.000 0.991 5 V HN 0.742 nan 8.190 nan 0.000 0.437 6 Q N 1.948 121.784 119.800 0.059 0.000 2.193 6 Q HA 0.543 4.882 4.340 -0.000 0.000 0.246 6 Q C 0.368 176.415 176.000 0.079 0.000 0.959 6 Q CA -0.558 55.293 55.803 0.081 0.000 0.904 6 Q CB 1.806 30.607 28.738 0.105 0.000 1.238 6 Q HN 0.868 nan 8.270 nan 0.000 0.469 7 S N -0.367 115.390 115.700 0.095 0.000 2.617 7 S HA 0.461 4.930 4.470 -0.000 0.000 0.259 7 S C 0.473 175.114 174.600 0.069 0.000 1.301 7 S CA -0.558 57.689 58.200 0.078 0.000 0.984 7 S CB 0.621 63.873 63.200 0.087 0.000 0.954 7 S HN 0.698 nan 8.310 nan 0.000 0.572 8 G N -0.430 108.402 108.800 0.054 0.000 2.621 8 G HA2 0.528 4.488 3.960 -0.000 0.000 0.271 8 G HA3 0.528 4.488 3.960 -0.000 0.000 0.271 8 G C 0.192 175.119 174.900 0.045 0.000 1.236 8 G CA -0.602 44.524 45.100 0.044 0.000 0.958 8 G HN 1.225 nan 8.290 nan 0.000 0.512 9 A N -0.255 122.587 122.820 0.038 0.000 2.561 9 A HA 0.418 4.737 4.320 -0.000 0.000 0.234 9 A C 0.377 177.988 177.584 0.044 0.000 1.055 9 A CA 0.416 52.477 52.037 0.041 0.000 0.756 9 A CB 0.116 19.133 19.000 0.027 0.000 0.986 9 A HN 0.562 nan 8.150 nan 0.000 0.505 10 E N 0.721 120.954 120.200 0.054 0.000 2.288 10 E HA 0.553 4.903 4.350 -0.000 0.000 0.268 10 E C -1.436 175.218 176.600 0.090 0.000 0.885 10 E CA -0.699 55.733 56.400 0.054 0.000 0.767 10 E CB 2.165 31.877 29.700 0.020 0.000 1.220 10 E HN 0.325 nan 8.360 nan 0.000 0.427 11 V N 2.800 122.780 119.914 0.111 0.000 2.588 11 V HA 0.425 4.545 4.120 -0.000 0.000 0.304 11 V C -0.368 175.791 176.094 0.108 0.000 1.042 11 V CA -0.756 61.648 62.300 0.172 0.000 0.877 11 V CB 1.816 33.820 31.823 0.301 0.000 0.996 11 V HN 0.443 nan 8.190 nan 0.000 0.425 12 K N 3.285 123.736 120.400 0.085 0.000 2.469 12 K HA 0.562 4.882 4.320 -0.000 0.000 0.254 12 K C -0.856 175.755 176.600 0.019 0.000 0.939 12 K CA -0.860 55.449 56.287 0.035 0.000 0.812 12 K CB 2.959 35.464 32.500 0.008 0.000 1.301 12 K HN 0.552 nan 8.250 nan 0.000 0.433 13 K N 1.792 122.189 120.400 -0.005 0.000 2.168 13 K HA 0.285 4.605 4.320 -0.000 0.000 0.258 13 K C -2.321 174.268 176.600 -0.018 0.000 1.010 13 K CA -1.685 54.589 56.287 -0.023 0.000 0.929 13 K CB 0.039 32.520 32.500 -0.032 0.000 0.998 13 K HN 0.193 nan 8.250 nan 0.000 0.479 14 P HA -0.081 nan 4.420 nan 0.000 0.264 14 P C 0.588 177.879 177.300 -0.015 0.000 1.183 14 P CA 0.872 63.964 63.100 -0.014 0.000 0.763 14 P CB 0.460 32.148 31.700 -0.020 0.000 0.807 15 G N 1.055 109.849 108.800 -0.011 0.000 2.225 15 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.254 15 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.254 15 G C 0.732 175.620 174.900 -0.019 0.000 0.988 15 G CA 0.425 45.516 45.100 -0.015 0.000 0.625 15 G HN 0.735 nan 8.290 nan 0.000 0.527 16 S N -0.349 115.339 115.700 -0.020 0.000 2.607 16 S HA 0.807 5.276 4.470 -0.000 0.000 0.272 16 S C 0.685 175.264 174.600 -0.035 0.000 1.166 16 S CA 0.939 59.123 58.200 -0.026 0.000 1.021 16 S CB 0.971 64.157 63.200 -0.022 0.000 1.113 16 S HN 1.803 nan 8.310 nan 0.000 0.531 17 S N -0.606 115.067 115.700 -0.045 0.000 2.588 17 S HA 0.774 5.244 4.470 -0.000 0.000 0.275 17 S C -1.166 173.387 174.600 -0.080 0.000 1.130 17 S CA -0.710 57.450 58.200 -0.067 0.000 0.855 17 S CB 1.331 64.488 63.200 -0.072 0.000 1.116 17 S HN 0.787 nan 8.310 nan 0.000 0.472 18 V N 0.613 120.457 119.914 -0.117 0.000 2.925 18 V HA 0.801 4.921 4.120 -0.000 0.000 0.311 18 V C -1.525 174.470 176.094 -0.166 0.000 1.104 18 V CA -0.683 61.538 62.300 -0.133 0.000 0.954 18 V CB 2.120 33.844 31.823 -0.165 0.000 1.022 18 V HN 1.119 nan 8.190 nan 0.000 0.427 19 K N 4.222 124.544 120.400 -0.130 0.000 2.426 19 K HA 0.787 5.107 4.320 -0.000 0.000 0.254 19 K C -1.886 174.672 176.600 -0.069 0.000 0.936 19 K CA -0.495 55.718 56.287 -0.122 0.000 0.801 19 K CB 2.074 34.521 32.500 -0.088 0.000 1.139 19 K HN 0.546 nan 8.250 nan 0.000 0.424 20 V N 2.979 122.827 119.914 -0.110 0.000 2.628 20 V HA 0.462 4.582 4.120 -0.000 0.000 0.306 20 V C -0.281 175.870 176.094 0.095 0.000 1.045 20 V CA -0.722 61.576 62.300 -0.004 0.000 0.905 20 V CB 1.696 33.510 31.823 -0.015 0.000 0.997 20 V HN 0.963 nan 8.190 nan 0.000 0.436 21 S N 2.304 118.108 115.700 0.172 0.000 2.664 21 S HA 0.732 5.202 4.470 -0.000 0.000 0.304 21 S C -0.642 174.053 174.600 0.157 0.000 1.099 21 S CA -0.743 57.489 58.200 0.054 0.000 1.003 21 S CB 1.845 65.024 63.200 -0.035 0.000 1.092 21 S HN 0.998 nan 8.310 nan 0.000 0.525 22 c N 2.008 120.630 118.600 0.037 0.000 2.620 22 c HA 0.720 5.290 4.570 -0.000 0.000 0.356 22 c C -0.928 173.118 174.090 -0.073 0.000 1.082 22 c CA -0.517 55.821 56.329 0.015 0.000 1.293 22 c CB 0.075 42.568 42.510 -0.028 0.000 1.836 22 c HN 1.098 nan 8.230 nan 0.000 0.453 23 K N 4.492 124.863 120.400 -0.048 0.000 2.240 23 K HA 0.772 5.092 4.320 -0.000 0.000 0.271 23 K C -0.125 176.465 176.600 -0.017 0.000 1.018 23 K CA 0.010 56.269 56.287 -0.046 0.000 0.874 23 K CB 1.333 33.820 32.500 -0.021 0.000 1.098 23 K HN 0.873 nan 8.250 nan 0.000 0.458 24 A N 3.226 126.027 122.820 -0.032 0.000 2.309 24 A HA 0.630 4.950 4.320 -0.000 0.000 0.298 24 A C -0.695 176.931 177.584 0.070 0.000 1.165 24 A CA -0.311 51.739 52.037 0.022 0.000 0.821 24 A CB 0.460 19.360 19.000 -0.167 0.000 1.102 24 A HN 0.886 nan 8.150 nan 0.000 0.500 25 S N 0.288 116.079 115.700 0.152 0.000 2.607 25 S HA 0.731 5.200 4.470 -0.000 0.000 0.273 25 S C 0.477 175.131 174.600 0.091 0.000 1.148 25 S CA 0.064 58.325 58.200 0.102 0.000 0.833 25 S CB 1.156 64.376 63.200 0.034 0.000 1.130 25 S HN 2.573 nan 8.310 nan 0.000 0.470 26 G N -0.375 108.439 108.800 0.023 0.000 2.162 26 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 26 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 26 G C -0.359 174.452 174.900 -0.149 0.000 0.976 26 G CA 0.369 45.420 45.100 -0.081 0.000 0.655 26 G HN 0.816 nan 8.290 nan 0.000 0.533 27 Y N 1.058 121.270 120.300 -0.146 0.000 2.359 27 Y HA 0.417 4.967 4.550 -0.001 0.000 0.334 27 Y C 2.172 177.974 175.900 -0.163 0.000 1.058 27 Y CA 0.679 58.688 58.100 -0.150 0.000 1.244 27 Y CB 1.143 39.533 38.460 -0.117 0.000 1.187 27 Y HN 0.081 nan 8.280 nan 0.000 0.510 28 T N 3.091 117.592 114.554 -0.089 0.000 2.708 28 T HA -0.097 4.252 4.350 -0.000 0.000 0.266 28 T C -0.117 174.246 174.700 -0.561 0.000 1.037 28 T CA 1.275 63.161 62.100 -0.357 0.000 1.146 28 T CB -0.230 68.367 68.868 -0.450 0.000 0.865 28 T HN 0.254 nan 8.240 nan 0.000 0.435 29 F N 1.057 121.059 119.950 0.086 0.000 2.493 29 F HA 0.489 5.016 4.527 -0.001 0.000 0.329 29 F C 0.390 176.225 175.800 0.059 0.000 1.126 29 F CA -1.243 56.793 58.000 0.060 0.000 0.937 29 F CB 1.225 40.252 39.000 0.045 0.000 1.146 29 F HN -0.219 nan 8.300 nan 0.000 0.442 30 S N 1.122 116.899 115.700 0.128 0.000 2.558 30 S HA 0.027 4.497 4.470 -0.000 0.000 0.288 30 S C 0.322 174.875 174.600 -0.080 0.000 1.318 30 S CA -0.415 57.743 58.200 -0.071 0.000 1.056 30 S CB 0.778 63.934 63.200 -0.073 0.000 0.853 30 S HN 0.667 nan 8.310 nan 0.000 0.505 31 S N 1.379 116.912 115.700 -0.279 0.000 2.560 31 S HA 0.054 4.524 4.470 -0.000 0.000 0.284 31 S C 1.270 175.820 174.600 -0.083 0.000 1.327 31 S CA -0.425 57.682 58.200 -0.155 0.000 1.055 31 S CB -0.064 62.982 63.200 -0.258 0.000 0.868 31 S HN 0.718 nan 8.310 nan 0.000 0.506 32 N N 1.836 120.519 118.700 -0.029 0.000 2.166 32 N HA -0.038 4.702 4.740 -0.000 0.000 0.186 32 N C -0.393 175.102 175.510 -0.025 0.000 1.019 32 N CA 0.791 53.828 53.050 -0.022 0.000 0.856 32 N CB 0.150 38.632 38.487 -0.009 0.000 0.993 32 N HN 0.309 nan 8.380 nan 0.000 0.426 33 V N 1.476 121.373 119.914 -0.028 0.000 2.686 33 V HA 0.337 4.456 4.120 -0.000 0.000 0.306 33 V C -0.930 175.140 176.094 -0.041 0.000 1.065 33 V CA -0.735 61.556 62.300 -0.014 0.000 0.894 33 V CB 2.538 34.368 31.823 0.011 0.000 1.004 33 V HN 0.010 nan 8.190 nan 0.000 0.424 34 I N 2.859 123.409 120.570 -0.033 0.000 2.378 34 I HA 0.512 4.681 4.170 -0.000 0.000 0.291 34 I C 0.366 176.464 176.117 -0.031 0.000 0.992 34 I CA 0.066 61.314 61.300 -0.087 0.000 1.154 34 I CB 1.763 39.708 38.000 -0.093 0.000 1.315 34 I HN 0.570 nan 8.210 nan 0.000 0.448 35 S N 5.000 120.631 115.700 -0.116 0.000 2.608 35 S HA 0.591 5.061 4.470 -0.000 0.000 0.291 35 S C -1.235 173.227 174.600 -0.229 0.000 1.146 35 S CA -0.452 57.754 58.200 0.009 0.000 1.043 35 S CB 1.313 64.603 63.200 0.150 0.000 1.037 35 S HN 0.422 nan 8.310 nan 0.000 0.520 36 W N 1.166 122.413 121.300 -0.088 0.000 2.656 36 W HA 0.657 5.317 4.660 -0.000 0.000 0.327 36 W C -1.096 175.389 176.519 -0.056 0.000 1.041 36 W CA -0.495 56.811 57.345 -0.065 0.000 1.229 36 W CB 1.298 30.707 29.460 -0.084 0.000 1.397 36 W HN 0.265 nan 8.180 nan 0.000 0.479 37 V N 4.222 124.302 119.914 0.277 0.000 2.709 37 V HA 0.611 4.731 4.120 -0.000 0.000 0.308 37 V C -0.200 176.089 176.094 0.324 0.000 1.062 37 V CA -1.303 61.189 62.300 0.320 0.000 0.901 37 V CB 1.878 33.965 31.823 0.440 0.000 1.003 37 V HN 0.587 nan 8.190 nan 0.000 0.425 38 R N 3.128 123.721 120.500 0.155 0.000 2.892 38 R HA 0.858 5.198 4.340 -0.000 0.000 0.265 38 R C -1.060 175.262 176.300 0.036 0.000 1.025 38 R CA -0.912 55.132 56.100 -0.093 0.000 0.982 38 R CB 2.304 32.213 30.300 -0.651 0.000 1.185 38 R HN 0.643 nan 8.270 nan 0.000 0.484 39 Q N 1.371 121.150 119.800 -0.036 0.000 2.309 39 Q HA 0.423 4.762 4.340 -0.000 0.000 0.254 39 Q C -1.537 174.464 176.000 0.002 0.000 0.938 39 Q CA -0.532 55.305 55.803 0.056 0.000 0.789 39 Q CB 2.200 31.046 28.738 0.179 0.000 1.313 39 Q HN 0.868 nan 8.270 nan 0.000 0.438 40 A N 4.721 127.553 122.820 0.020 0.000 2.445 40 A HA 0.501 4.820 4.320 -0.000 0.000 0.242 40 A C -2.298 175.320 177.584 0.057 0.000 1.075 40 A CA -0.984 51.076 52.037 0.039 0.000 0.777 40 A CB -0.174 18.860 19.000 0.057 0.000 1.013 40 A HN 0.552 nan 8.150 nan 0.000 0.493 41 P HA 0.223 nan 4.420 nan 0.000 0.263 41 P C 0.992 178.334 177.300 0.069 0.000 1.195 41 P CA 1.775 64.919 63.100 0.075 0.000 0.762 41 P CB 0.503 32.258 31.700 0.093 0.000 0.799 42 G N 1.214 110.052 108.800 0.063 0.000 2.184 42 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.264 42 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.264 42 G C 0.269 175.199 174.900 0.050 0.000 0.975 42 G CA -0.011 45.122 45.100 0.055 0.000 0.642 42 G HN 0.526 nan 8.290 nan 0.000 0.536 43 Q N -0.194 119.638 119.800 0.054 0.000 2.527 43 Q HA 0.684 5.024 4.340 -0.000 0.000 0.220 43 Q C 1.012 177.045 176.000 0.056 0.000 1.014 43 Q CA 0.008 55.843 55.803 0.054 0.000 0.978 43 Q CB 0.460 29.233 28.738 0.059 0.000 1.245 43 Q HN 0.449 nan 8.270 nan 0.000 0.513 44 G N -0.332 108.505 108.800 0.061 0.000 2.510 44 G HA2 0.560 4.519 3.960 -0.000 0.000 0.280 44 G HA3 0.560 4.519 3.960 -0.000 0.000 0.280 44 G C -0.664 174.291 174.900 0.092 0.000 1.386 44 G CA -0.602 44.537 45.100 0.066 0.000 1.047 44 G HN 0.290 nan 8.290 nan 0.000 0.527 45 L N -0.076 121.211 121.223 0.107 0.000 2.325 45 L HA 0.462 4.801 4.340 -0.000 0.000 0.279 45 L C 0.013 177.002 176.870 0.198 0.000 1.054 45 L CA -0.287 54.647 54.840 0.157 0.000 0.804 45 L CB 1.597 43.749 42.059 0.156 0.000 1.200 45 L HN 0.421 nan 8.230 nan 0.000 0.436 46 E N 2.170 122.516 120.200 0.242 0.000 2.255 46 E HA 0.111 4.461 4.350 -0.000 0.000 0.256 46 E C -1.654 175.172 176.600 0.376 0.000 0.887 46 E CA -0.627 55.955 56.400 0.302 0.000 0.782 46 E CB 1.964 31.841 29.700 0.295 0.000 1.214 46 E HN 0.439 nan 8.360 nan 0.000 0.417 47 W N 5.574 127.008 121.300 0.222 0.000 2.238 47 W HA 0.143 4.803 4.660 -0.000 0.000 0.321 47 W C 0.382 177.059 176.519 0.263 0.000 1.293 47 W CA 0.076 57.546 57.345 0.208 0.000 1.204 47 W CB 0.642 30.201 29.460 0.165 0.000 1.167 47 W HN 0.640 nan 8.180 nan 0.000 0.553 48 M N 4.522 123.851 119.600 -0.452 0.000 2.657 48 M HA 0.345 4.825 4.480 -0.000 0.000 0.262 48 M C 0.974 176.751 176.300 -0.872 0.000 1.213 48 M CA 1.071 56.046 55.300 -0.542 0.000 1.182 48 M CB 0.185 32.476 32.600 -0.516 0.000 1.303 48 M HN 0.609 nan 8.290 nan 0.000 0.501 49 G N -0.765 107.133 108.800 -1.504 0.000 2.341 49 G HA2 0.440 4.400 3.960 -0.000 0.000 0.293 49 G HA3 0.440 4.400 3.960 -0.000 0.000 0.293 49 G C -1.576 173.088 174.900 -0.393 0.000 1.298 49 G CA -0.465 44.001 45.100 -1.057 0.000 0.868 49 G HN 0.378 nan 8.290 nan 0.000 0.540 50 G N -2.195 106.545 108.800 -0.099 0.000 2.682 50 G HA2 0.847 4.806 3.960 -0.000 0.000 0.290 50 G HA3 0.847 4.806 3.960 -0.000 0.000 0.290 50 G C -1.726 173.173 174.900 -0.002 0.000 1.425 50 G CA 0.121 45.276 45.100 0.093 0.000 0.807 50 G HN 1.836 nan 8.290 nan 0.000 0.482 51 V N -0.164 119.784 119.914 0.057 0.000 2.971 51 V HA 0.633 4.753 4.120 -0.000 0.000 0.309 51 V C -1.105 175.003 176.094 0.023 0.000 1.130 51 V CA -0.951 61.359 62.300 0.018 0.000 0.964 51 V CB 1.924 33.776 31.823 0.048 0.000 1.029 51 V HN 0.656 nan 8.190 nan 0.000 0.427 52 I N 7.869 128.444 120.570 0.007 0.000 2.287 52 I HA 0.327 4.496 4.170 -0.000 0.000 0.290 52 I C -1.688 174.431 176.117 0.005 0.000 1.069 52 I CA -1.701 59.601 61.300 0.003 0.000 1.237 52 I CB 1.602 39.603 38.000 0.002 0.000 1.418 52 I HN 0.511 nan 8.210 nan 0.000 0.481 53 P HA -0.189 nan 4.420 nan 0.000 0.216 53 P C 1.789 179.093 177.300 0.006 0.000 1.150 53 P CA 1.259 64.361 63.100 0.004 0.000 0.837 53 P CB 0.350 32.039 31.700 -0.017 0.000 0.786 54 I N -0.525 120.045 120.570 -0.000 0.000 2.361 54 I HA -0.159 4.010 4.170 -0.000 0.000 0.251 54 I C 1.411 177.533 176.117 0.008 0.000 1.133 54 I CA 1.302 62.605 61.300 0.004 0.000 1.413 54 I CB 0.148 38.150 38.000 0.003 0.000 1.073 54 I HN -0.158 nan 8.210 nan 0.000 0.424 55 V N -3.328 116.591 119.914 0.008 0.000 3.528 55 V HA 0.276 4.396 4.120 -0.000 0.000 0.294 55 V C 0.694 176.796 176.094 0.014 0.000 1.404 55 V CA 0.360 62.666 62.300 0.010 0.000 1.065 55 V CB -0.324 31.503 31.823 0.008 0.000 0.904 55 V HN 0.455 nan 8.190 nan 0.000 0.435 56 D N 0.667 121.077 120.400 0.016 0.000 2.689 56 D HA -0.225 4.415 4.640 -0.000 0.000 0.237 56 D C -0.334 175.976 176.300 0.017 0.000 1.148 56 D CA 0.808 54.822 54.000 0.023 0.000 0.656 56 D CB -1.476 39.343 40.800 0.031 0.000 1.050 56 D HN 0.692 nan 8.370 nan 0.000 0.426 57 I N 0.304 120.877 120.570 0.005 0.000 2.339 57 I HA 0.574 4.743 4.170 -0.000 0.000 0.290 57 I C 0.861 176.952 176.117 -0.044 0.000 0.994 57 I CA -0.744 60.551 61.300 -0.007 0.000 1.191 57 I CB 1.539 39.538 38.000 -0.002 0.000 1.343 57 I HN 0.225 nan 8.210 nan 0.000 0.458 58 A N 6.916 129.679 122.820 -0.094 0.000 2.306 58 A HA 0.689 5.009 4.320 -0.000 0.000 0.330 58 A C -0.600 176.733 177.584 -0.420 0.000 1.146 58 A CA -0.639 51.231 52.037 -0.278 0.000 0.827 58 A CB 0.818 19.599 19.000 -0.364 0.000 1.178 58 A HN 0.813 nan 8.150 nan 0.000 0.490 59 N N -0.027 118.361 118.700 -0.520 0.000 2.262 59 N HA 0.607 5.347 4.740 -0.000 0.000 0.295 59 N C -1.829 173.332 175.510 -0.581 0.000 1.161 59 N CA -0.308 52.501 53.050 -0.401 0.000 0.767 59 N CB 1.503 39.983 38.487 -0.011 0.000 1.499 59 N HN 0.553 nan 8.380 nan 0.000 0.476 60 Y N -0.668 119.677 120.300 0.075 0.000 2.524 60 Y HA 0.600 5.150 4.550 -0.001 0.000 0.347 60 Y C 0.064 176.014 175.900 0.082 0.000 1.005 60 Y CA -1.382 56.696 58.100 -0.038 0.000 1.025 60 Y CB 2.128 40.593 38.460 0.008 0.000 1.275 60 Y HN 0.767 nan 8.280 nan 0.000 0.460 61 A N 1.863 124.795 122.820 0.187 0.000 2.450 61 A HA 0.151 4.471 4.320 -0.000 0.000 0.255 61 A C 0.712 178.463 177.584 0.279 0.000 1.096 61 A CA -0.412 51.844 52.037 0.364 0.000 0.778 61 A CB 0.509 19.769 19.000 0.433 0.000 1.031 61 A HN 0.996 nan 8.150 nan 0.000 0.494 62 Q N 1.230 121.156 119.800 0.211 0.000 2.152 62 Q HA -0.253 4.087 4.340 -0.000 0.000 0.206 62 Q C 2.081 178.096 176.000 0.024 0.000 0.985 62 Q CA 2.489 58.362 55.803 0.116 0.000 0.863 62 Q CB -0.309 28.483 28.738 0.090 0.000 0.904 62 Q HN 0.912 nan 8.270 nan 0.000 0.422 63 R N -0.898 119.565 120.500 -0.061 0.000 2.237 63 R HA -0.070 4.269 4.340 -0.000 0.000 0.219 63 R C 0.877 176.927 176.300 -0.418 0.000 1.080 63 R CA 1.321 57.261 56.100 -0.267 0.000 0.995 63 R CB -0.212 29.858 30.300 -0.383 0.000 0.875 63 R HN 0.255 nan 8.270 nan 0.000 0.462 64 F N 0.341 120.298 119.950 0.011 0.000 2.724 64 F HA 0.294 4.821 4.527 -0.001 0.000 0.306 64 F C 0.547 176.273 175.800 -0.124 0.000 1.100 64 F CA -0.959 57.015 58.000 -0.043 0.000 1.255 64 F CB 0.421 39.396 39.000 -0.041 0.000 1.072 64 F HN -0.179 nan 8.300 nan 0.000 0.589 65 K N 1.130 121.565 120.400 0.058 0.000 2.491 65 K HA 0.272 4.591 4.320 -0.000 0.000 0.279 65 K C 1.040 177.586 176.600 -0.089 0.000 1.026 65 K CA 0.860 57.106 56.287 -0.067 0.000 1.070 65 K CB 0.050 32.570 32.500 0.033 0.000 0.887 65 K HN 0.394 nan 8.250 nan 0.000 0.481 66 G N 3.475 112.175 108.800 -0.168 0.000 2.213 66 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.236 66 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.236 66 G C 1.003 175.841 174.900 -0.103 0.000 0.991 66 G CA 0.505 45.538 45.100 -0.112 0.000 0.629 66 G HN 0.631 nan 8.290 nan 0.000 0.517 67 R N -0.881 119.557 120.500 -0.103 0.000 2.492 67 R HA 0.488 4.828 4.340 -0.000 0.000 0.219 67 R C 0.338 176.574 176.300 -0.107 0.000 0.886 67 R CA 0.652 56.715 56.100 -0.061 0.000 1.003 67 R CB 0.791 31.107 30.300 0.026 0.000 1.345 67 R HN 0.231 nan 8.270 nan 0.000 0.631 68 V N 1.221 121.024 119.914 -0.185 0.000 2.472 68 V HA 0.411 4.531 4.120 -0.000 0.000 0.290 68 V C -0.455 175.383 176.094 -0.426 0.000 1.037 68 V CA -0.324 61.809 62.300 -0.279 0.000 0.908 68 V CB 1.794 33.461 31.823 -0.261 0.000 0.985 68 V HN 0.097 nan 8.190 nan 0.000 0.454 69 T N 5.945 120.345 114.554 -0.256 0.000 2.881 69 T HA 0.622 4.972 4.350 -0.000 0.000 0.291 69 T C -0.531 174.151 174.700 -0.030 0.000 0.990 69 T CA -0.157 61.867 62.100 -0.127 0.000 0.976 69 T CB 0.944 69.748 68.868 -0.108 0.000 0.970 69 T HN 0.377 nan 8.240 nan 0.000 0.438 70 I N 3.826 124.501 120.570 0.176 0.000 2.378 70 I HA 0.502 4.672 4.170 -0.000 0.000 0.291 70 I C 0.581 176.737 176.117 0.065 0.000 0.992 70 I CA -0.631 60.678 61.300 0.016 0.000 1.154 70 I CB 1.767 39.760 38.000 -0.012 0.000 1.315 70 I HN 0.661 nan 8.210 nan 0.000 0.448 71 T N 2.390 116.989 114.554 0.076 0.000 2.916 71 T HA 0.896 5.246 4.350 -0.000 0.000 0.292 71 T C -0.654 174.159 174.700 0.189 0.000 1.064 71 T CA -0.956 61.218 62.100 0.122 0.000 1.011 71 T CB 2.250 71.177 68.868 0.098 0.000 1.152 71 T HN 0.637 nan 8.240 nan 0.000 0.510 72 A N 0.849 123.762 122.820 0.156 0.000 2.371 72 A HA 0.676 4.996 4.320 -0.000 0.000 0.311 72 A C -1.162 176.511 177.584 0.149 0.000 1.068 72 A CA -0.688 51.433 52.037 0.140 0.000 0.744 72 A CB 1.563 20.607 19.000 0.073 0.000 1.239 72 A HN 0.826 nan 8.150 nan 0.000 0.435 73 D N 1.840 122.339 120.400 0.165 0.000 2.477 73 D HA 0.150 4.790 4.640 -0.000 0.000 0.239 73 D C 0.776 177.115 176.300 0.065 0.000 1.102 73 D CA -0.168 53.913 54.000 0.136 0.000 0.901 73 D CB 0.931 41.864 40.800 0.221 0.000 1.026 73 D HN 0.679 nan 8.370 nan 0.000 0.515 74 E N 1.563 121.788 120.200 0.041 0.000 2.204 74 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 74 E C 1.392 178.000 176.600 0.012 0.000 0.990 74 E CA 0.956 57.364 56.400 0.014 0.000 0.821 74 E CB 0.371 30.078 29.700 0.012 0.000 0.750 74 E HN 0.461 nan 8.360 nan 0.000 0.477 75 S N -0.533 115.182 115.700 0.025 0.000 2.447 75 S HA -0.099 4.371 4.470 -0.000 0.000 0.233 75 S C 1.813 176.426 174.600 0.021 0.000 1.006 75 S CA 1.394 59.607 58.200 0.021 0.000 0.957 75 S CB -0.217 62.999 63.200 0.026 0.000 0.773 75 S HN 0.295 nan 8.310 nan 0.000 0.507 76 T N -2.653 111.917 114.554 0.028 0.000 3.132 76 T HA 0.391 4.741 4.350 -0.000 0.000 0.274 76 T C 0.439 175.138 174.700 -0.001 0.000 1.011 76 T CA 0.231 62.344 62.100 0.023 0.000 0.899 76 T CB -0.289 68.607 68.868 0.048 0.000 1.089 76 T HN 0.280 nan 8.240 nan 0.000 0.543 77 S N 0.949 116.640 115.700 -0.015 0.000 3.581 77 S HA -0.150 4.320 4.470 -0.000 0.000 0.354 77 S C 0.251 174.810 174.600 -0.069 0.000 1.059 77 S CA 0.931 59.102 58.200 -0.049 0.000 1.060 77 S CB -2.269 60.898 63.200 -0.055 0.000 0.908 77 S HN 0.829 nan 8.310 nan 0.000 0.475 78 T N 2.004 116.518 114.554 -0.067 0.000 2.856 78 T HA 0.672 5.022 4.350 -0.000 0.000 0.283 78 T C 0.364 174.942 174.700 -0.204 0.000 1.008 78 T CA -0.149 61.849 62.100 -0.170 0.000 0.997 78 T CB 2.014 70.743 68.868 -0.231 0.000 0.992 78 T HN 0.445 nan 8.240 nan 0.000 0.454 79 T N 0.001 114.408 114.554 -0.244 0.000 2.924 79 T HA 0.777 5.127 4.350 -0.000 0.000 0.291 79 T C -1.502 173.044 174.700 -0.257 0.000 1.045 79 T CA -0.772 61.275 62.100 -0.089 0.000 1.015 79 T CB 1.107 70.095 68.868 0.199 0.000 1.103 79 T HN 0.483 nan 8.240 nan 0.000 0.496 80 Y N 0.585 120.941 120.300 0.094 0.000 2.477 80 Y HA 0.674 5.223 4.550 -0.000 0.000 0.347 80 Y C -0.045 175.565 175.900 -0.483 0.000 0.981 80 Y CA -1.407 56.624 58.100 -0.116 0.000 1.033 80 Y CB 2.473 40.875 38.460 -0.096 0.000 1.245 80 Y HN 0.584 nan 8.280 nan 0.000 0.455 81 M N 3.608 122.778 119.600 -0.716 0.000 2.134 81 M HA 0.352 4.831 4.480 -0.000 0.000 0.310 81 M C -1.488 174.504 176.300 -0.513 0.000 0.966 81 M CA -0.412 54.326 55.300 -0.937 0.000 0.922 81 M CB 1.342 32.852 32.600 -1.817 0.000 1.537 81 M HN 0.941 nan 8.290 nan 0.000 0.424 82 E N 4.488 124.482 120.200 -0.343 0.000 2.171 82 E HA 0.557 4.907 4.350 -0.000 0.000 0.271 82 E C -2.015 174.434 176.600 -0.252 0.000 0.916 82 E CA -0.708 55.539 56.400 -0.256 0.000 0.774 82 E CB 1.752 31.345 29.700 -0.180 0.000 1.128 82 E HN 0.668 nan 8.360 nan 0.000 0.403 83 L N 4.227 125.306 121.223 -0.241 0.000 2.376 83 L HA 0.477 4.817 4.340 -0.000 0.000 0.275 83 L C -0.827 175.968 176.870 -0.125 0.000 0.987 83 L CA -0.220 54.506 54.840 -0.190 0.000 0.828 83 L CB 1.623 43.544 42.059 -0.231 0.000 1.249 83 L HN 0.636 nan 8.230 nan 0.000 0.409 84 S N 1.888 117.538 115.700 -0.084 0.000 2.766 84 S HA 0.695 5.165 4.470 -0.000 0.000 0.307 84 S C 0.168 174.750 174.600 -0.030 0.000 1.121 84 S CA -0.046 58.117 58.200 -0.062 0.000 0.980 84 S CB 1.364 64.524 63.200 -0.066 0.000 1.159 84 S HN 0.810 nan 8.310 nan 0.000 0.546 85 S N 0.070 115.755 115.700 -0.026 0.000 3.550 85 S HA -0.124 4.346 4.470 -0.000 0.000 0.372 85 S C 0.136 174.738 174.600 0.003 0.000 0.966 85 S CA 0.249 58.442 58.200 -0.012 0.000 1.229 85 S CB -2.020 61.175 63.200 -0.009 0.000 0.917 85 S HN 0.606 nan 8.310 nan 0.000 0.496 86 L N 1.029 122.251 121.223 -0.000 0.000 2.490 86 L HA 0.219 4.559 4.340 -0.000 0.000 0.274 86 L C 0.991 177.876 176.870 0.024 0.000 1.201 86 L CA 0.538 55.388 54.840 0.017 0.000 0.869 86 L CB 0.228 42.290 42.059 0.006 0.000 1.123 86 L HN 0.381 nan 8.230 nan 0.000 0.484 87 R N 1.238 121.765 120.500 0.044 0.000 2.912 87 R HA 0.412 4.752 4.340 -0.000 0.000 0.262 87 R C 0.831 177.161 176.300 0.051 0.000 1.057 87 R CA -0.825 55.298 56.100 0.037 0.000 0.981 87 R CB 1.044 31.366 30.300 0.037 0.000 1.201 87 R HN 0.408 nan 8.270 nan 0.000 0.484 88 S N 1.390 117.112 115.700 0.036 0.000 2.387 88 S HA -0.181 4.289 4.470 -0.000 0.000 0.230 88 S C 1.313 175.952 174.600 0.065 0.000 1.035 88 S CA 1.810 60.034 58.200 0.040 0.000 1.014 88 S CB -0.246 62.966 63.200 0.020 0.000 0.836 88 S HN 0.679 nan 8.310 nan 0.000 0.466 89 E N 1.456 121.697 120.200 0.069 0.000 2.409 89 E HA -0.125 4.225 4.350 -0.000 0.000 0.198 89 E C 0.366 177.044 176.600 0.131 0.000 1.024 89 E CA 0.700 57.152 56.400 0.086 0.000 0.861 89 E CB -0.397 29.346 29.700 0.072 0.000 0.788 89 E HN 0.510 nan 8.360 nan 0.000 0.521 90 D N 1.267 121.757 120.400 0.151 0.000 2.340 90 D HA 0.006 4.646 4.640 -0.000 0.000 0.220 90 D C -0.047 176.411 176.300 0.264 0.000 1.039 90 D CA 0.314 54.454 54.000 0.232 0.000 0.866 90 D CB 0.120 41.047 40.800 0.211 0.000 0.913 90 D HN -0.003 nan 8.370 nan 0.000 0.523 91 T N 1.524 116.186 114.554 0.181 0.000 2.769 91 T HA 0.462 4.812 4.350 -0.000 0.000 0.293 91 T C 0.157 174.952 174.700 0.158 0.000 0.931 91 T CA 0.008 62.218 62.100 0.183 0.000 1.139 91 T CB 0.796 69.745 68.868 0.136 0.000 0.881 91 T HN 0.137 nan 8.240 nan 0.000 0.532 92 A N 3.237 126.166 122.820 0.182 0.000 2.567 92 A HA 0.599 4.919 4.320 -0.000 0.000 0.291 92 A C -1.126 176.459 177.584 0.002 0.000 1.048 92 A CA -0.793 51.249 52.037 0.007 0.000 0.661 92 A CB 0.824 19.670 19.000 -0.257 0.000 1.288 92 A HN 0.547 nan 8.150 nan 0.000 0.424 93 V N 1.108 120.951 119.914 -0.119 0.000 2.465 93 V HA 0.414 4.534 4.120 -0.000 0.000 0.279 93 V C -1.060 174.805 176.094 -0.381 0.000 1.045 93 V CA 0.016 62.208 62.300 -0.180 0.000 0.938 93 V CB 0.656 32.325 31.823 -0.255 0.000 0.986 93 V HN 0.658 nan 8.190 nan 0.000 0.467 94 Y N 4.342 124.540 120.300 -0.170 0.000 2.331 94 Y HA 0.554 5.104 4.550 -0.000 0.000 0.338 94 Y C -0.275 175.584 175.900 -0.067 0.000 0.976 94 Y CA -0.464 57.645 58.100 0.015 0.000 1.137 94 Y CB 1.079 39.625 38.460 0.144 0.000 1.172 94 Y HN 0.527 nan 8.280 nan 0.000 0.478 95 Y N 2.047 122.525 120.300 0.296 0.000 2.387 95 Y HA 0.509 5.059 4.550 -0.000 0.000 0.336 95 Y C 0.349 176.097 175.900 -0.255 0.000 1.067 95 Y CA -1.199 56.987 58.100 0.143 0.000 1.114 95 Y CB 1.188 39.861 38.460 0.356 0.000 1.208 95 Y HN 0.679 nan 8.280 nan 0.000 0.458 96 c N 0.848 119.144 118.600 -0.506 0.000 2.364 96 c HA 1.003 5.573 4.570 -0.000 0.000 0.356 96 c C -0.052 173.688 174.090 -0.584 0.000 1.201 96 c CA -0.771 54.920 56.329 -1.064 0.000 2.227 96 c CB 0.246 41.909 42.510 -1.412 0.000 2.387 96 c HN 1.001 nan 8.230 nan 0.000 0.546 97 A N 1.997 124.417 122.820 -0.667 0.000 2.540 97 A HA 0.769 5.089 4.320 -0.000 0.000 0.297 97 A C -0.280 177.047 177.584 -0.428 0.000 1.056 97 A CA 0.016 51.631 52.037 -0.704 0.000 0.700 97 A CB 0.937 19.021 19.000 -1.527 0.000 1.280 97 A HN 1.875 nan 8.150 nan 0.000 0.398 98 S N 0.848 116.420 115.700 -0.213 0.000 2.610 98 S HA 0.771 5.241 4.470 -0.000 0.000 0.273 98 S C 0.444 175.016 174.600 -0.046 0.000 1.274 98 S CA 0.283 58.441 58.200 -0.069 0.000 1.023 98 S CB 1.209 64.468 63.200 0.099 0.000 0.962 98 S HN 1.842 nan 8.310 nan 0.000 0.523 99 T N -0.676 113.870 114.554 -0.014 0.000 2.937 99 T HA 0.465 4.815 4.350 -0.000 0.000 0.283 99 T C 0.985 175.713 174.700 0.045 0.000 1.012 99 T CA -1.101 60.996 62.100 -0.006 0.000 0.997 99 T CB 0.323 69.181 68.868 -0.016 0.000 1.136 99 T HN 0.534 nan 8.240 nan 0.000 0.551 100 L N 0.640 121.880 121.223 0.030 0.000 2.622 100 L HA 0.253 4.593 4.340 -0.000 0.000 0.233 100 L C 1.921 178.811 176.870 0.033 0.000 1.156 100 L CA 1.160 56.025 54.840 0.041 0.000 0.866 100 L CB -0.739 41.332 42.059 0.020 0.000 0.980 100 L HN 1.152 nan 8.230 nan 0.000 0.448 101 G N -1.382 107.430 108.800 0.021 0.000 3.617 101 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.217 101 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.217 101 G C 0.050 174.950 174.900 0.000 0.000 0.967 101 G CA -0.594 44.513 45.100 0.011 0.000 0.878 101 G HN 0.052 nan 8.290 nan 0.000 0.439 102 L N 0.550 121.771 121.223 -0.004 0.000 2.271 102 L HA 0.594 4.934 4.340 -0.000 0.000 0.265 102 L C 1.818 178.686 176.870 -0.003 0.000 1.013 102 L CA -1.149 53.687 54.840 -0.008 0.000 0.820 102 L CB 1.723 43.773 42.059 -0.016 0.000 1.352 102 L HN -0.117 nan 8.230 nan 0.000 0.443 103 V N 0.484 120.399 119.914 0.003 0.000 2.323 103 V HA -0.092 4.028 4.120 -0.000 0.000 0.244 103 V C 0.838 176.925 176.094 -0.011 0.000 1.041 103 V CA 1.076 63.392 62.300 0.027 0.000 1.025 103 V CB -0.160 31.690 31.823 0.045 0.000 0.656 103 V HN 0.383 nan 8.190 nan 0.000 0.451 104 L N 1.895 123.082 121.223 -0.060 0.000 2.302 104 L HA 0.479 4.819 4.340 -0.000 0.000 0.285 104 L C -0.652 176.153 176.870 -0.108 0.000 1.090 104 L CA 0.083 54.838 54.840 -0.141 0.000 0.866 104 L CB 0.247 42.222 42.059 -0.139 0.000 1.244 104 L HN 0.273 nan 8.230 nan 0.000 0.435 105 D N 1.202 121.534 120.400 -0.113 0.000 2.639 105 D HA 0.517 5.157 4.640 -0.000 0.000 0.271 105 D C -0.835 175.427 176.300 -0.064 0.000 1.254 105 D CA -0.356 53.603 54.000 -0.069 0.000 0.810 105 D CB 2.142 42.919 40.800 -0.037 0.000 1.351 105 D HN 0.336 nan 8.370 nan 0.000 0.427 106 A N 0.747 123.548 122.820 -0.032 0.000 2.406 106 A HA 0.579 4.898 4.320 -0.000 0.000 0.243 106 A C -0.119 177.463 177.584 -0.003 0.000 1.082 106 A CA 0.118 52.153 52.037 -0.003 0.000 0.786 106 A CB 0.214 19.221 19.000 0.011 0.000 1.029 106 A HN 0.503 nan 8.150 nan 0.000 0.495 107 M N 1.461 121.079 119.600 0.030 0.000 2.134 107 M HA 0.227 4.707 4.480 -0.000 0.000 0.310 107 M C -0.190 176.156 176.300 0.077 0.000 0.966 107 M CA -0.492 54.772 55.300 -0.060 0.000 0.922 107 M CB 1.930 34.341 32.600 -0.316 0.000 1.537 107 M HN 0.882 nan 8.290 nan 0.000 0.424 108 D N 1.731 122.135 120.400 0.007 0.000 2.324 108 D HA -0.016 4.623 4.640 -0.000 0.000 0.212 108 D C -0.301 175.910 176.300 -0.149 0.000 0.984 108 D CA 0.975 54.939 54.000 -0.059 0.000 0.885 108 D CB 0.152 40.852 40.800 -0.166 0.000 0.996 108 D HN 0.401 nan 8.370 nan 0.000 0.505 109 Y N -0.787 119.563 120.300 0.083 0.000 2.364 109 Y HA 0.456 5.006 4.550 -0.000 0.000 0.340 109 Y C -0.753 175.167 175.900 0.033 0.000 0.975 109 Y CA -1.131 57.042 58.100 0.121 0.000 1.089 109 Y CB 1.462 39.967 38.460 0.075 0.000 1.192 109 Y HN -0.216 nan 8.280 nan 0.000 0.454 110 W N 1.210 122.575 121.300 0.108 0.000 2.736 110 W HA 0.657 5.317 4.660 -0.000 0.000 0.335 110 W C 0.358 176.919 176.519 0.070 0.000 1.059 110 W CA -1.134 56.231 57.345 0.034 0.000 1.226 110 W CB 1.540 30.958 29.460 -0.071 0.000 1.416 110 W HN 0.693 nan 8.180 nan 0.000 0.505 111 G N 1.504 110.460 108.800 0.260 0.000 2.684 111 G HA2 0.138 4.098 3.960 -0.000 0.000 0.255 111 G HA3 0.138 4.098 3.960 -0.000 0.000 0.255 111 G C 0.742 175.837 174.900 0.325 0.000 1.219 111 G CA -0.335 44.892 45.100 0.212 0.000 0.901 111 G HN 0.561 nan 8.290 nan 0.000 0.548 112 Q N -0.144 119.792 119.800 0.227 0.000 2.472 112 Q HA 0.220 4.559 4.340 -0.000 0.000 0.208 112 Q C 0.841 176.988 176.000 0.245 0.000 0.958 112 Q CA 0.980 56.918 55.803 0.224 0.000 0.932 112 Q CB -0.335 28.482 28.738 0.131 0.000 1.007 112 Q HN 1.822 nan 8.270 nan 0.000 0.508 113 G N 0.279 109.185 108.800 0.176 0.000 2.719 113 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.686 113 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.686 113 G C -0.910 173.956 174.900 -0.057 0.000 1.201 113 G CA -0.236 44.745 45.100 -0.197 0.000 0.768 113 G HN 0.204 nan 8.290 nan 0.000 0.629 114 T N 1.994 116.523 114.554 -0.043 0.000 2.840 114 T HA 0.517 4.867 4.350 -0.000 0.000 0.287 114 T C 0.037 174.792 174.700 0.092 0.000 0.991 114 T CA -0.447 61.691 62.100 0.063 0.000 0.964 114 T CB 1.586 70.535 68.868 0.136 0.000 0.954 114 T HN 1.044 nan 8.240 nan 0.000 0.438 115 L N 5.304 126.570 121.223 0.072 0.000 2.331 115 L HA 0.597 4.936 4.340 -0.000 0.000 0.278 115 L C -0.807 176.147 176.870 0.140 0.000 1.106 115 L CA 0.013 54.916 54.840 0.104 0.000 0.824 115 L CB 0.599 42.699 42.059 0.069 0.000 1.142 115 L HN 0.424 nan 8.230 nan 0.000 0.443 116 V N 4.575 124.618 119.914 0.215 0.000 2.378 116 V HA 0.463 4.582 4.120 -0.000 0.000 0.288 116 V C -0.044 176.162 176.094 0.188 0.000 1.016 116 V CA -0.475 61.922 62.300 0.161 0.000 0.840 116 V CB 1.626 33.492 31.823 0.070 0.000 0.994 116 V HN 0.859 nan 8.190 nan 0.000 0.431 117 T N 4.511 119.167 114.554 0.170 0.000 2.770 117 T HA 0.453 4.803 4.350 -0.000 0.000 0.283 117 T C -0.218 174.587 174.700 0.176 0.000 0.988 117 T CA -0.344 61.879 62.100 0.204 0.000 0.957 117 T CB 1.532 70.569 68.868 0.282 0.000 0.930 117 T HN 0.319 nan 8.240 nan 0.000 0.443 118 V N 3.756 123.747 119.914 0.130 0.000 2.334 118 V HA 0.641 4.761 4.120 -0.000 0.000 0.267 118 V C 0.257 176.375 176.094 0.039 0.000 1.040 118 V CA -0.249 62.096 62.300 0.075 0.000 0.866 118 V CB 0.677 32.535 31.823 0.059 0.000 1.019 118 V HN 0.917 nan 8.190 nan 0.000 0.468 119 S N 3.053 118.755 115.700 0.004 0.000 2.550 119 S HA 0.403 4.873 4.470 -0.000 0.000 0.270 119 S C 0.578 175.066 174.600 -0.186 0.000 1.145 119 S CA -0.335 57.790 58.200 -0.125 0.000 0.852 119 S CB 2.344 65.407 63.200 -0.227 0.000 1.119 119 S HN 0.530 nan 8.310 nan 0.000 0.465 120 S N 1.684 117.253 115.700 -0.218 0.000 2.593 120 S HA 0.351 4.821 4.470 -0.000 0.000 0.217 120 S C 0.833 175.266 174.600 -0.279 0.000 0.966 120 S CA 0.245 58.331 58.200 -0.192 0.000 0.914 120 S CB -0.154 62.966 63.200 -0.133 0.000 0.776 120 S HN 0.930 nan 8.310 nan 0.000 0.523 121 A N 1.686 124.195 122.820 -0.518 0.000 2.425 121 A HA 0.554 4.874 4.320 -0.000 0.000 0.242 121 A C 0.539 177.852 177.584 -0.452 0.000 1.077 121 A CA -0.187 51.485 52.037 -0.608 0.000 0.781 121 A CB 0.284 18.592 19.000 -1.152 0.000 1.020 121 A HN 0.291 nan 8.150 nan 0.000 0.494 122 S N -0.284 115.302 115.700 -0.190 0.000 2.722 122 S HA 0.476 4.946 4.470 -0.000 0.000 0.292 122 S C 0.290 174.994 174.600 0.173 0.000 1.135 122 S CA -0.502 57.699 58.200 0.001 0.000 1.003 122 S CB 1.099 64.310 63.200 0.018 0.000 1.067 122 S HN 0.771 nan 8.310 nan 0.000 0.546 123 T N 2.778 117.491 114.554 0.265 0.000 2.905 123 T HA 0.148 4.498 4.350 -0.000 0.000 0.299 123 T C -0.010 174.850 174.700 0.267 0.000 1.024 123 T CA 0.627 62.928 62.100 0.335 0.000 1.151 123 T CB -0.229 68.777 68.868 0.231 0.000 0.987 123 T HN 0.460 nan 8.240 nan 0.000 0.535 124 K N 1.786 122.384 120.400 0.330 0.000 2.550 124 K HA 0.506 4.826 4.320 -0.000 0.000 0.252 124 K C -0.014 176.712 176.600 0.210 0.000 0.943 124 K CA -0.705 55.715 56.287 0.222 0.000 0.806 124 K CB 1.511 34.114 32.500 0.171 0.000 1.289 124 K HN 0.725 nan 8.250 nan 0.000 0.435 125 G N 3.571 112.466 108.800 0.159 0.000 2.503 125 G HA2 0.353 4.312 3.960 -0.000 0.000 0.257 125 G HA3 0.353 4.312 3.960 -0.000 0.000 0.257 125 G C -2.390 172.503 174.900 -0.012 0.000 1.214 125 G CA -1.016 44.133 45.100 0.081 0.000 0.839 125 G HN 0.428 nan 8.290 nan 0.000 0.559 126 P HA 0.199 nan 4.420 nan 0.000 0.274 126 P C -0.277 176.947 177.300 -0.127 0.000 1.231 126 P CA -0.312 62.745 63.100 -0.072 0.000 0.790 126 P CB 1.268 32.852 31.700 -0.194 0.000 0.951 127 S N 0.433 116.024 115.700 -0.182 0.000 2.537 127 S HA 0.343 4.813 4.470 -0.000 0.000 0.275 127 S C -0.035 174.162 174.600 -0.671 0.000 1.272 127 S CA -0.522 57.410 58.200 -0.447 0.000 1.050 127 S CB 0.514 63.397 63.200 -0.528 0.000 0.961 127 S HN 0.203 nan 8.310 nan 0.000 0.496 128 V N 4.778 124.283 119.914 -0.683 0.000 2.376 128 V HA 0.488 4.608 4.120 -0.000 0.000 0.287 128 V C -1.169 174.651 176.094 -0.455 0.000 1.015 128 V CA -0.555 61.462 62.300 -0.470 0.000 0.834 128 V CB 0.457 32.128 31.823 -0.254 0.000 1.001 128 V HN 0.702 nan 8.190 nan 0.000 0.428 129 F N 6.266 126.233 119.950 0.029 0.000 2.480 129 F HA 0.650 5.176 4.527 -0.001 0.000 0.329 129 F C -2.063 173.770 175.800 0.055 0.000 1.091 129 F CA -3.068 54.955 58.000 0.038 0.000 0.972 129 F CB 1.828 40.853 39.000 0.042 0.000 1.150 129 F HN 0.267 nan 8.300 nan 0.000 0.467 130 P HA 0.223 nan 4.420 nan 0.000 0.275 130 P C -0.970 176.438 177.300 0.180 0.000 1.228 130 P CA -0.090 63.126 63.100 0.194 0.000 0.786 130 P CB 1.232 33.027 31.700 0.158 0.000 0.927 131 L N 2.389 123.719 121.223 0.177 0.000 2.295 131 L HA 0.661 5.001 4.340 -0.000 0.000 0.281 131 L C 0.222 177.157 176.870 0.107 0.000 1.018 131 L CA -0.472 54.449 54.840 0.134 0.000 0.841 131 L CB 1.205 43.351 42.059 0.144 0.000 1.218 131 L HN 0.421 nan 8.230 nan 0.000 0.424 132 A N 4.981 127.847 122.820 0.078 0.000 2.449 132 A HA 0.924 5.244 4.320 -0.000 0.000 0.302 132 A C -2.640 174.966 177.584 0.036 0.000 1.048 132 A CA -1.197 50.874 52.037 0.058 0.000 0.708 132 A CB 1.491 20.534 19.000 0.071 0.000 1.274 132 A HN 0.413 nan 8.150 nan 0.000 0.410 133 P HA 0.250 nan 4.420 nan 0.000 0.274 133 P C 0.845 178.155 177.300 0.017 0.000 1.231 133 P CA -0.299 62.810 63.100 0.014 0.000 0.790 133 P CB 0.815 32.518 31.700 0.005 0.000 0.951 134 C N -0.551 118.756 119.300 0.012 0.000 2.518 134 C HA 0.231 4.691 4.460 -0.000 0.000 0.283 134 C C 1.113 176.109 174.990 0.010 0.000 1.351 134 C CA 0.460 59.485 59.018 0.012 0.000 1.745 134 C CB -1.158 26.587 27.740 0.009 0.000 2.107 134 C HN 0.685 nan 8.230 nan 0.000 0.502 135 S N 0.805 116.509 115.700 0.007 0.000 2.599 135 S HA 0.882 5.352 4.470 -0.000 0.000 0.287 135 S C -1.287 173.315 174.600 0.003 0.000 1.105 135 S CA -0.554 57.649 58.200 0.006 0.000 0.899 135 S CB 1.609 64.812 63.200 0.004 0.000 1.100 135 S HN 0.658 nan 8.310 nan 0.000 0.482 136 R N 0.112 120.614 120.500 0.003 0.000 2.745 136 R HA 0.468 4.808 4.340 -0.000 0.000 0.290 136 R C -0.504 175.797 176.300 0.001 0.000 1.260 136 R CA -0.502 55.598 56.100 0.000 0.000 1.045 136 R CB -0.323 29.977 30.300 -0.002 0.000 1.257 136 R HN 0.822 nan 8.270 nan 0.000 0.400 137 S N 0.050 115.750 115.700 0.000 0.000 2.576 137 S HA 0.043 4.513 4.470 -0.000 0.000 0.272 137 S C 1.090 175.690 174.600 0.001 0.000 1.352 137 S CA 0.169 58.370 58.200 0.001 0.000 1.021 137 S CB 0.767 63.967 63.200 0.000 0.000 0.887 137 S HN 0.719 nan 8.310 nan 0.000 0.542 138 T N -1.411 113.143 114.554 0.001 0.000 2.995 138 T HA -0.073 4.276 4.350 -0.000 0.000 0.269 138 T C 1.731 176.432 174.700 0.001 0.000 1.091 138 T CA 0.835 62.936 62.100 0.002 0.000 1.128 138 T CB -0.837 68.033 68.868 0.002 0.000 0.891 138 T HN 0.844 nan 8.240 nan 0.000 0.492 139 S N 0.673 116.373 115.700 0.000 0.000 2.607 139 S HA 0.084 4.553 4.470 -0.000 0.000 0.224 139 S C 0.336 174.935 174.600 -0.001 0.000 0.969 139 S CA -0.362 57.838 58.200 -0.000 0.000 0.927 139 S CB -0.472 62.728 63.200 -0.000 0.000 0.772 139 S HN 0.630 nan 8.310 nan 0.000 0.533 140 E N 1.882 122.081 120.200 -0.002 0.000 2.115 140 E HA 0.272 4.622 4.350 -0.000 0.000 0.282 140 E C 0.500 177.096 176.600 -0.006 0.000 0.987 140 E CA -0.184 56.213 56.400 -0.004 0.000 0.797 140 E CB 1.375 31.071 29.700 -0.006 0.000 1.086 140 E HN 0.512 nan 8.360 nan 0.000 0.397 141 S N 1.377 117.074 115.700 -0.006 0.000 2.496 141 S HA -0.056 4.414 4.470 -0.000 0.000 0.224 141 S C 1.016 175.608 174.600 -0.012 0.000 0.996 141 S CA 0.196 58.392 58.200 -0.007 0.000 0.927 141 S CB -0.092 63.105 63.200 -0.005 0.000 0.774 141 S HN 0.520 nan 8.310 nan 0.000 0.524 142 T N -0.962 113.582 114.554 -0.017 0.000 2.908 142 T HA 0.845 5.195 4.350 -0.000 0.000 0.290 142 T C -0.646 174.032 174.700 -0.036 0.000 1.034 142 T CA -0.472 61.610 62.100 -0.029 0.000 1.010 142 T CB 1.843 70.693 68.868 -0.031 0.000 1.068 142 T HN 0.472 nan 8.240 nan 0.000 0.481 143 A N 0.863 123.648 122.820 -0.059 0.000 2.423 143 A HA 0.998 5.318 4.320 -0.000 0.000 0.304 143 A C -0.431 177.087 177.584 -0.110 0.000 1.104 143 A CA -0.831 51.164 52.037 -0.070 0.000 0.757 143 A CB 1.391 20.350 19.000 -0.069 0.000 1.313 143 A HN 1.652 nan 8.150 nan 0.000 0.423 144 A N 0.617 123.377 122.820 -0.099 0.000 2.386 144 A HA 0.817 5.136 4.320 -0.000 0.000 0.311 144 A C -1.036 176.471 177.584 -0.129 0.000 1.068 144 A CA -0.390 51.573 52.037 -0.124 0.000 0.743 144 A CB 0.969 19.937 19.000 -0.054 0.000 1.258 144 A HN 0.852 nan 8.150 nan 0.000 0.429 145 L N 0.798 121.903 121.223 -0.197 0.000 2.327 145 L HA 0.899 5.238 4.340 -0.000 0.000 0.258 145 L C 0.487 177.322 176.870 -0.059 0.000 1.024 145 L CA -0.562 54.200 54.840 -0.128 0.000 0.825 145 L CB 2.708 44.625 42.059 -0.238 0.000 1.386 145 L HN 1.048 nan 8.230 nan 0.000 0.417 146 G N -0.325 108.576 108.800 0.169 0.000 2.490 146 G HA2 0.535 4.495 3.960 -0.000 0.000 0.308 146 G HA3 0.535 4.495 3.960 -0.000 0.000 0.308 146 G C -1.812 173.379 174.900 0.484 0.000 1.286 146 G CA -0.283 45.061 45.100 0.406 0.000 0.825 146 G HN 0.843 nan 8.290 nan 0.000 0.479 147 C N -1.201 118.363 119.300 0.441 0.000 2.698 147 C HA 0.835 5.295 4.460 -0.000 0.000 0.309 147 C C -0.661 174.446 174.990 0.196 0.000 1.186 147 C CA -1.131 58.025 59.018 0.231 0.000 1.474 147 C CB 0.586 28.357 27.740 0.052 0.000 2.020 147 C HN 0.948 nan 8.230 nan 0.000 0.474 148 L N 3.429 124.761 121.223 0.182 0.000 2.265 148 L HA 0.685 5.025 4.340 -0.000 0.000 0.289 148 L C -0.386 176.554 176.870 0.116 0.000 1.033 148 L CA -0.149 54.805 54.840 0.189 0.000 0.814 148 L CB 1.250 43.464 42.059 0.258 0.000 1.203 148 L HN 0.718 nan 8.230 nan 0.000 0.423 149 V N 5.960 125.938 119.914 0.106 0.000 2.288 149 V HA 0.399 4.519 4.120 -0.000 0.000 0.266 149 V C 0.140 176.342 176.094 0.181 0.000 1.048 149 V CA -0.571 61.753 62.300 0.040 0.000 0.842 149 V CB 0.509 32.319 31.823 -0.021 0.000 1.064 149 V HN 0.726 nan 8.190 nan 0.000 0.472 150 K N 2.826 123.298 120.400 0.120 0.000 2.207 150 K HA 0.461 4.781 4.320 -0.000 0.000 0.255 150 K C -0.613 176.098 176.600 0.185 0.000 0.941 150 K CA -0.531 55.874 56.287 0.197 0.000 0.825 150 K CB 1.042 33.700 32.500 0.263 0.000 1.119 150 K HN 0.575 nan 8.250 nan 0.000 0.430 151 D N 1.907 122.399 120.400 0.153 0.000 2.737 151 D HA -0.200 4.440 4.640 -0.000 0.000 0.243 151 D C -1.192 175.189 176.300 0.135 0.000 1.109 151 D CA 1.174 55.231 54.000 0.095 0.000 0.702 151 D CB -1.467 39.393 40.800 0.100 0.000 1.068 151 D HN 0.501 nan 8.370 nan 0.000 0.432 152 Y N -1.537 118.803 120.300 0.067 0.000 2.621 152 Y HA 0.825 5.374 4.550 -0.001 0.000 0.334 152 Y C -0.831 175.230 175.900 0.269 0.000 1.074 152 Y CA -1.681 56.422 58.100 0.005 0.000 1.149 152 Y CB 1.494 39.772 38.460 -0.303 0.000 1.302 152 Y HN -0.048 nan 8.280 nan 0.000 0.501 153 F N 2.217 122.296 119.950 0.215 0.000 2.669 153 F HA 0.519 5.046 4.527 -0.001 0.000 0.315 153 F C -2.980 173.077 175.800 0.429 0.000 1.109 153 F CA -1.799 56.387 58.000 0.309 0.000 1.028 153 F CB 2.085 41.180 39.000 0.158 0.000 1.287 153 F HN 0.463 nan 8.300 nan 0.000 0.452 154 P HA 0.233 nan 4.420 nan 0.000 0.306 154 P C -0.890 176.328 177.300 -0.137 0.000 1.309 154 P CA -0.225 62.413 63.100 -0.770 0.000 0.759 154 P CB 0.989 32.330 31.700 -0.599 0.000 1.314 155 E N 0.124 120.088 120.200 -0.393 0.000 2.392 155 E HA 0.208 4.558 4.350 -0.000 0.000 0.259 155 E C -1.705 174.839 176.600 -0.093 0.000 1.108 155 E CA -0.817 55.437 56.400 -0.243 0.000 0.916 155 E CB -0.368 29.054 29.700 -0.464 0.000 0.989 155 E HN 0.446 nan 8.360 nan 0.000 0.432 156 P HA 0.322 nan 4.420 nan 0.000 0.288 156 P C -1.000 176.307 177.300 0.012 0.000 1.297 156 P CA -0.634 62.449 63.100 -0.027 0.000 0.864 156 P CB 1.211 32.881 31.700 -0.050 0.000 1.237 157 V N -3.609 116.246 119.914 -0.098 0.000 2.656 157 V HA 0.657 4.777 4.120 -0.000 0.000 0.307 157 V C -0.467 175.549 176.094 -0.130 0.000 1.051 157 V CA -0.412 61.777 62.300 -0.184 0.000 0.893 157 V CB 1.344 32.831 31.823 -0.559 0.000 0.999 157 V HN 0.477 nan 8.190 nan 0.000 0.426 158 T N 4.220 118.711 114.554 -0.105 0.000 2.767 158 T HA 0.660 5.010 4.350 -0.000 0.000 0.284 158 T C -0.308 174.332 174.700 -0.101 0.000 0.973 158 T CA -0.296 61.757 62.100 -0.079 0.000 0.996 158 T CB 1.382 70.213 68.868 -0.062 0.000 0.927 158 T HN 0.736 nan 8.240 nan 0.000 0.456 159 V N 3.464 123.329 119.914 -0.083 0.000 2.448 159 V HA 0.581 4.701 4.120 -0.000 0.000 0.295 159 V C -0.048 175.988 176.094 -0.097 0.000 1.025 159 V CA -0.651 61.574 62.300 -0.124 0.000 0.859 159 V CB 1.842 33.609 31.823 -0.093 0.000 0.988 159 V HN 0.964 nan 8.190 nan 0.000 0.431 160 S N 2.578 118.171 115.700 -0.179 0.000 2.677 160 S HA 0.731 5.201 4.470 -0.000 0.000 0.304 160 S C -1.491 172.947 174.600 -0.270 0.000 1.108 160 S CA -0.666 57.477 58.200 -0.096 0.000 0.944 160 S CB 1.794 64.964 63.200 -0.049 0.000 1.127 160 S HN 0.635 nan 8.310 nan 0.000 0.511 161 W N 1.073 122.382 121.300 0.015 0.000 2.702 161 W HA 0.486 5.146 4.660 -0.000 0.000 0.331 161 W C 0.191 176.728 176.519 0.029 0.000 1.049 161 W CA -0.438 56.929 57.345 0.038 0.000 1.230 161 W CB 0.419 29.916 29.460 0.062 0.000 1.408 161 W HN 0.839 nan 8.180 nan 0.000 0.492 162 N N 2.517 121.360 118.700 0.238 0.000 2.727 162 N HA -0.266 4.474 4.740 -0.000 0.000 0.249 162 N C 0.112 175.659 175.510 0.063 0.000 1.048 162 N CA 0.812 53.940 53.050 0.130 0.000 0.714 162 N CB -0.886 37.678 38.487 0.128 0.000 0.959 162 N HN 0.542 nan 8.380 nan 0.000 0.544 163 S N -2.329 113.384 115.700 0.023 0.000 3.521 163 S HA -0.209 4.260 4.470 -0.000 0.000 0.328 163 S C 1.357 175.967 174.600 0.015 0.000 1.165 163 S CA 1.712 59.912 58.200 0.000 0.000 0.941 163 S CB -1.499 61.698 63.200 -0.006 0.000 0.951 163 S HN 1.267 nan 8.310 nan 0.000 0.539 164 G N -0.589 108.237 108.800 0.043 0.000 2.194 164 G HA2 -0.108 3.851 3.960 -0.000 0.000 0.236 164 G HA3 -0.108 3.851 3.960 -0.000 0.000 0.236 164 G C 0.819 175.752 174.900 0.055 0.000 0.987 164 G CA 0.851 45.979 45.100 0.047 0.000 0.635 164 G HN 1.653 nan 8.290 nan 0.000 0.520 165 A N -0.854 122.001 122.820 0.057 0.000 2.066 165 A HA 0.564 4.884 4.320 -0.000 0.000 0.218 165 A C 1.150 178.771 177.584 0.062 0.000 1.157 165 A CA 1.670 53.734 52.037 0.046 0.000 0.670 165 A CB 0.055 19.074 19.000 0.031 0.000 0.804 165 A HN 1.303 nan 8.150 nan 0.000 0.453 166 L N 0.798 122.086 121.223 0.110 0.000 2.294 166 L HA 0.492 4.832 4.340 -0.000 0.000 0.283 166 L C 0.820 177.758 176.870 0.113 0.000 1.015 166 L CA 0.824 55.735 54.840 0.118 0.000 0.831 166 L CB 1.387 43.558 42.059 0.186 0.000 1.217 166 L HN 0.269 nan 8.230 nan 0.000 0.420 167 T N -0.856 113.726 114.554 0.047 0.000 3.010 167 T HA 0.173 4.522 4.350 -0.000 0.000 0.252 167 T C 0.808 175.484 174.700 -0.041 0.000 0.963 167 T CA 0.403 62.516 62.100 0.022 0.000 0.952 167 T CB -0.145 68.734 68.868 0.019 0.000 1.182 167 T HN 0.467 nan 8.240 nan 0.000 0.495 168 S N 0.773 116.445 115.700 -0.046 0.000 2.549 168 S HA 0.450 4.920 4.470 -0.000 0.000 0.283 168 S C 1.588 176.104 174.600 -0.140 0.000 1.320 168 S CA 0.766 58.917 58.200 -0.081 0.000 1.058 168 S CB -0.310 62.859 63.200 -0.052 0.000 0.882 168 S HN 1.446 nan 8.310 nan 0.000 0.498 169 G N 2.776 111.454 108.800 -0.202 0.000 2.176 169 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.253 169 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.253 169 G C 0.060 174.711 174.900 -0.414 0.000 0.979 169 G CA 0.120 45.053 45.100 -0.278 0.000 0.641 169 G HN 0.963 nan 8.290 nan 0.000 0.530 170 V N 2.363 122.046 119.914 -0.384 0.000 2.546 170 V HA 0.547 4.667 4.120 -0.000 0.000 0.284 170 V C 0.135 175.954 176.094 -0.458 0.000 1.050 170 V CA -0.585 61.498 62.300 -0.361 0.000 0.981 170 V CB 1.428 33.154 31.823 -0.161 0.000 0.990 170 V HN 0.341 nan 8.190 nan 0.000 0.474 171 H N 2.096 121.078 119.070 -0.147 0.000 2.727 171 H HA 0.386 4.941 4.556 -0.000 0.000 0.330 171 H C -0.375 174.796 175.328 -0.262 0.000 0.986 171 H CA -0.434 55.438 56.048 -0.294 0.000 1.251 171 H CB 1.878 31.337 29.762 -0.505 0.000 1.493 171 H HN 0.541 nan 8.280 nan 0.000 0.515 172 T N 5.108 119.618 114.554 -0.073 0.000 2.743 172 T HA 0.292 4.642 4.350 -0.000 0.000 0.292 172 T C 0.344 174.999 174.700 -0.076 0.000 0.972 172 T CA -0.419 61.702 62.100 0.035 0.000 0.967 172 T CB 0.046 68.973 68.868 0.099 0.000 0.926 172 T HN 0.175 nan 8.240 nan 0.000 0.459 173 F N 3.575 123.601 119.950 0.127 0.000 2.380 173 F HA 0.392 4.918 4.527 -0.001 0.000 0.325 173 F C -1.621 174.233 175.800 0.090 0.000 1.136 173 F CA -2.396 55.660 58.000 0.095 0.000 1.171 173 F CB 0.069 39.121 39.000 0.087 0.000 1.230 173 F HN 0.340 nan 8.300 nan 0.000 0.554 174 P HA 0.089 nan 4.420 nan 0.000 0.264 174 P C -0.859 176.569 177.300 0.214 0.000 1.183 174 P CA -0.137 63.076 63.100 0.188 0.000 0.763 174 P CB 0.300 32.098 31.700 0.162 0.000 0.807 175 A N 3.178 126.113 122.820 0.192 0.000 2.425 175 A HA 0.402 4.722 4.320 -0.000 0.000 0.242 175 A C 0.222 177.943 177.584 0.227 0.000 1.077 175 A CA -0.232 51.944 52.037 0.231 0.000 0.781 175 A CB -0.077 19.062 19.000 0.232 0.000 1.020 175 A HN 0.482 nan 8.150 nan 0.000 0.494 176 V N 0.632 120.672 119.914 0.211 0.000 2.513 176 V HA 0.657 4.777 4.120 -0.000 0.000 0.299 176 V C -0.255 175.918 176.094 0.133 0.000 1.035 176 V CA -1.017 61.376 62.300 0.156 0.000 0.889 176 V CB 1.185 33.061 31.823 0.087 0.000 0.988 176 V HN 0.856 nan 8.190 nan 0.000 0.440 177 L N 4.678 125.930 121.223 0.049 0.000 2.315 177 L HA 0.450 4.790 4.340 -0.000 0.000 0.283 177 L C 0.414 177.209 176.870 -0.124 0.000 1.089 177 L CA 0.621 55.335 54.840 -0.209 0.000 0.833 177 L CB 0.616 42.513 42.059 -0.269 0.000 1.170 177 L HN 0.901 nan 8.230 nan 0.000 0.442 178 Q N 1.907 121.621 119.800 -0.143 0.000 2.318 178 Q HA 0.207 4.547 4.340 -0.000 0.000 0.222 178 Q C 1.276 177.223 176.000 -0.087 0.000 1.003 178 Q CA 0.304 56.059 55.803 -0.080 0.000 0.936 178 Q CB 0.916 29.618 28.738 -0.060 0.000 1.204 178 Q HN 0.821 nan 8.270 nan 0.000 0.524 179 S N -0.727 114.939 115.700 -0.057 0.000 2.469 179 S HA -0.163 4.307 4.470 -0.000 0.000 0.238 179 S C 1.686 176.244 174.600 -0.069 0.000 0.998 179 S CA 1.171 59.339 58.200 -0.055 0.000 0.957 179 S CB -0.322 62.857 63.200 -0.036 0.000 0.764 179 S HN 0.651 nan 8.310 nan 0.000 0.514 180 S N 0.600 116.255 115.700 -0.076 0.000 2.522 180 S HA 0.358 4.828 4.470 -0.000 0.000 0.227 180 S C 1.708 176.228 174.600 -0.134 0.000 0.986 180 S CA 0.547 58.695 58.200 -0.086 0.000 0.929 180 S CB -0.832 62.328 63.200 -0.066 0.000 0.769 180 S HN 1.480 nan 8.310 nan 0.000 0.529 181 G N 0.483 109.185 108.800 -0.163 0.000 2.157 181 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.248 181 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.248 181 G C -0.119 174.605 174.900 -0.292 0.000 0.979 181 G CA 0.310 45.267 45.100 -0.238 0.000 0.650 181 G HN 0.541 nan 8.290 nan 0.000 0.529 182 L N -0.381 120.713 121.223 -0.215 0.000 2.344 182 L HA 0.701 5.041 4.340 -0.000 0.000 0.272 182 L C 0.616 177.317 176.870 -0.282 0.000 1.035 182 L CA -1.563 53.185 54.840 -0.154 0.000 0.807 182 L CB 0.882 42.901 42.059 -0.065 0.000 1.237 182 L HN 0.066 nan 8.230 nan 0.000 0.442 183 Y N 0.133 120.263 120.300 -0.284 0.000 2.326 183 Y HA 0.437 4.987 4.550 -0.001 0.000 0.324 183 Y C 0.559 176.228 175.900 -0.385 0.000 1.291 183 Y CA -0.003 57.814 58.100 -0.472 0.000 1.348 183 Y CB 1.642 39.527 38.460 -0.958 0.000 1.294 183 Y HN 0.455 nan 8.280 nan 0.000 0.525 184 S N 2.022 117.760 115.700 0.063 0.000 2.546 184 S HA 0.760 5.229 4.470 -0.000 0.000 0.272 184 S C -1.903 172.850 174.600 0.255 0.000 1.140 184 S CA -0.658 57.652 58.200 0.184 0.000 0.920 184 S CB 0.560 63.835 63.200 0.125 0.000 1.083 184 S HN 0.587 nan 8.310 nan 0.000 0.476 185 L N 1.820 123.227 121.223 0.306 0.000 2.409 185 L HA 1.004 5.343 4.340 -0.000 0.000 0.255 185 L C -0.669 176.337 176.870 0.227 0.000 1.027 185 L CA -0.568 54.430 54.840 0.263 0.000 0.834 185 L CB 1.466 43.700 42.059 0.292 0.000 1.426 185 L HN 0.619 nan 8.230 nan 0.000 0.411 186 S N 0.068 115.920 115.700 0.252 0.000 2.566 186 S HA 0.892 5.362 4.470 -0.000 0.000 0.298 186 S C -0.525 174.327 174.600 0.419 0.000 1.083 186 S CA -0.358 58.007 58.200 0.275 0.000 0.978 186 S CB 1.530 64.838 63.200 0.180 0.000 1.073 186 S HN 1.144 nan 8.310 nan 0.000 0.491 187 S N 0.838 116.777 115.700 0.399 0.000 2.538 187 S HA 0.763 5.233 4.470 -0.000 0.000 0.288 187 S C -0.693 174.221 174.600 0.523 0.000 1.108 187 S CA -0.425 58.058 58.200 0.473 0.000 0.971 187 S CB 0.780 64.255 63.200 0.459 0.000 1.041 187 S HN 1.694 nan 8.310 nan 0.000 0.483 188 V N 1.992 122.122 119.914 0.361 0.000 3.040 188 V HA 0.969 5.089 4.120 -0.000 0.000 0.312 188 V C -1.146 174.811 176.094 -0.229 0.000 1.115 188 V CA -0.741 61.636 62.300 0.129 0.000 0.998 188 V CB 1.630 33.581 31.823 0.215 0.000 1.042 188 V HN 0.659 nan 8.190 nan 0.000 0.433 189 V N 1.376 120.997 119.914 -0.489 0.000 2.789 189 V HA 0.786 4.905 4.120 -0.000 0.000 0.311 189 V C 0.170 176.027 176.094 -0.396 0.000 1.073 189 V CA 0.084 62.036 62.300 -0.581 0.000 0.921 189 V CB 1.914 33.179 31.823 -0.929 0.000 1.009 189 V HN 1.262 nan 8.190 nan 0.000 0.426 190 T N 0.845 115.225 114.554 -0.291 0.000 2.855 190 T HA 0.876 5.226 4.350 -0.000 0.000 0.281 190 T C -0.497 174.074 174.700 -0.215 0.000 1.007 190 T CA -0.629 61.343 62.100 -0.213 0.000 1.009 190 T CB 1.713 70.516 68.868 -0.107 0.000 0.983 190 T HN 1.308 nan 8.240 nan 0.000 0.455 191 V N -1.178 118.619 119.914 -0.195 0.000 3.078 191 V HA 0.809 4.929 4.120 -0.000 0.000 0.311 191 V C -3.223 172.825 176.094 -0.076 0.000 1.138 191 V CA -3.242 58.974 62.300 -0.141 0.000 1.007 191 V CB 1.477 33.176 31.823 -0.207 0.000 1.045 191 V HN 0.700 nan 8.190 nan 0.000 0.432 192 P HA 0.227 nan 4.420 nan 0.000 0.266 192 P C 0.932 178.225 177.300 -0.011 0.000 1.195 192 P CA 0.386 63.477 63.100 -0.015 0.000 0.768 192 P CB 0.824 32.526 31.700 0.003 0.000 0.838 193 S N 1.797 117.490 115.700 -0.012 0.000 2.392 193 S HA -0.194 4.276 4.470 -0.000 0.000 0.232 193 S C 1.828 176.435 174.600 0.011 0.000 1.041 193 S CA 2.085 60.281 58.200 -0.006 0.000 1.026 193 S CB -0.874 62.324 63.200 -0.005 0.000 0.845 193 S HN 0.713 nan 8.310 nan 0.000 0.465 194 S N 0.877 116.586 115.700 0.015 0.000 2.474 194 S HA 0.039 4.509 4.470 -0.000 0.000 0.235 194 S C 1.650 176.275 174.600 0.042 0.000 0.997 194 S CA 0.928 59.142 58.200 0.024 0.000 0.949 194 S CB -0.288 62.923 63.200 0.018 0.000 0.766 194 S HN 0.342 nan 8.310 nan 0.000 0.517 195 S N 0.839 116.574 115.700 0.059 0.000 2.496 195 S HA 0.289 4.759 4.470 -0.000 0.000 0.224 195 S C 0.400 175.100 174.600 0.167 0.000 0.996 195 S CA -0.277 57.991 58.200 0.114 0.000 0.927 195 S CB -0.363 62.933 63.200 0.160 0.000 0.774 195 S HN 0.455 nan 8.310 nan 0.000 0.524 196 L N 1.926 123.212 121.223 0.104 0.000 2.410 196 L HA 0.455 4.795 4.340 -0.000 0.000 0.273 196 L C 1.252 178.181 176.870 0.098 0.000 1.144 196 L CA 1.010 55.913 54.840 0.105 0.000 0.863 196 L CB -0.050 42.028 42.059 0.032 0.000 1.140 196 L HN 0.335 nan 8.230 nan 0.000 0.463 197 G N 2.072 110.943 108.800 0.118 0.000 2.267 197 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.257 197 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.257 197 G C 0.830 175.767 174.900 0.062 0.000 0.998 197 G CA 1.002 46.150 45.100 0.079 0.000 0.620 197 G HN 0.920 nan 8.290 nan 0.000 0.529 198 T N -2.615 111.979 114.554 0.066 0.000 2.990 198 T HA 0.499 4.849 4.350 -0.000 0.000 0.250 198 T C 0.853 175.558 174.700 0.009 0.000 1.041 198 T CA 0.990 63.111 62.100 0.035 0.000 1.010 198 T CB 0.622 69.507 68.868 0.029 0.000 1.003 198 T HN 0.485 nan 8.240 nan 0.000 0.499 199 K N 0.955 121.364 120.400 0.015 0.000 2.350 199 K HA 0.623 4.943 4.320 -0.000 0.000 0.241 199 K C -1.096 175.357 176.600 -0.246 0.000 0.994 199 K CA -0.788 55.411 56.287 -0.146 0.000 0.839 199 K CB 2.046 34.400 32.500 -0.244 0.000 1.244 199 K HN -0.064 nan 8.250 nan 0.000 0.443 200 T N 1.460 115.775 114.554 -0.398 0.000 2.797 200 T HA 0.424 4.773 4.350 -0.000 0.000 0.279 200 T C -1.256 173.171 174.700 -0.455 0.000 0.991 200 T CA -0.499 61.452 62.100 -0.248 0.000 0.979 200 T CB 0.240 69.041 68.868 -0.111 0.000 0.943 200 T HN 0.282 nan 8.240 nan 0.000 0.444 201 Y N 1.275 121.653 120.300 0.131 0.000 2.326 201 Y HA 0.477 5.027 4.550 -0.000 0.000 0.329 201 Y C 0.465 176.555 175.900 0.318 0.000 0.973 201 Y CA -0.867 57.379 58.100 0.243 0.000 1.162 201 Y CB 1.831 40.410 38.460 0.198 0.000 1.147 201 Y HN 0.517 nan 8.280 nan 0.000 0.456 202 T N 2.880 117.676 114.554 0.404 0.000 2.840 202 T HA 0.387 4.737 4.350 -0.000 0.000 0.287 202 T C -0.539 174.089 174.700 -0.119 0.000 0.991 202 T CA -0.714 61.472 62.100 0.144 0.000 0.964 202 T CB 0.239 69.138 68.868 0.052 0.000 0.954 202 T HN 0.776 nan 8.240 nan 0.000 0.438 203 C N 3.317 122.304 119.300 -0.522 0.000 2.388 203 C HA 0.756 5.216 4.460 -0.000 0.000 0.362 203 C C -0.113 174.568 174.990 -0.515 0.000 1.266 203 C CA -1.086 57.302 59.018 -1.050 0.000 2.028 203 C CB -0.929 25.904 27.740 -1.513 0.000 2.440 203 C HN 0.892 nan 8.230 nan 0.000 0.547 204 N N 1.868 120.297 118.700 -0.452 0.000 2.407 204 N HA 0.622 5.362 4.740 -0.000 0.000 0.277 204 N C -1.244 174.119 175.510 -0.245 0.000 0.995 204 N CA -0.551 52.342 53.050 -0.261 0.000 0.903 204 N CB 1.932 40.314 38.487 -0.174 0.000 1.218 204 N HN 0.636 nan 8.380 nan 0.000 0.487 205 V N 1.072 120.867 119.914 -0.199 0.000 2.448 205 V HA 0.388 4.507 4.120 -0.000 0.000 0.295 205 V C -0.762 175.253 176.094 -0.130 0.000 1.025 205 V CA -0.604 61.586 62.300 -0.183 0.000 0.859 205 V CB 1.640 33.340 31.823 -0.204 0.000 0.988 205 V HN 0.684 nan 8.190 nan 0.000 0.431 206 D N 2.134 122.467 120.400 -0.111 0.000 2.408 206 D HA 0.456 5.096 4.640 -0.000 0.000 0.243 206 D C -0.915 175.362 176.300 -0.039 0.000 1.075 206 D CA -0.308 53.650 54.000 -0.071 0.000 0.832 206 D CB 1.148 41.906 40.800 -0.070 0.000 1.162 206 D HN 0.687 nan 8.370 nan 0.000 0.515 207 H N 3.087 122.079 119.070 -0.131 0.000 2.866 207 H HA 0.331 4.886 4.556 -0.001 0.000 0.287 207 H C 0.471 175.756 175.328 -0.072 0.000 1.106 207 H CA -0.505 55.465 56.048 -0.130 0.000 1.396 207 H CB 0.813 30.486 29.762 -0.149 0.000 1.469 207 H HN 0.309 nan 8.280 nan 0.000 0.500 208 K N 3.493 123.721 120.400 -0.286 0.000 2.057 208 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 208 K C -0.971 175.458 176.600 -0.286 0.000 1.049 208 K CA 1.341 57.493 56.287 -0.225 0.000 0.931 208 K CB -0.694 31.714 32.500 -0.152 0.000 0.714 208 K HN 0.468 nan 8.250 nan 0.000 0.440 209 P HA -0.149 nan 4.420 nan 0.000 0.218 209 P C 1.053 178.250 177.300 -0.171 0.000 1.148 209 P CA 1.492 64.409 63.100 -0.305 0.000 0.822 209 P CB 0.048 31.551 31.700 -0.328 0.000 0.784 210 S N -2.889 112.703 115.700 -0.181 0.000 2.557 210 S HA 0.159 4.629 4.470 -0.000 0.000 0.223 210 S C 0.776 175.390 174.600 0.023 0.000 0.969 210 S CA -0.134 58.096 58.200 0.050 0.000 0.927 210 S CB -1.108 62.252 63.200 0.266 0.000 0.806 210 S HN -0.017 nan 8.310 nan 0.000 0.489 211 N N 1.306 119.983 118.700 -0.037 0.000 2.725 211 N HA -0.147 4.593 4.740 -0.000 0.000 0.251 211 N C -1.143 174.367 175.510 -0.000 0.000 1.031 211 N CA 1.067 54.103 53.050 -0.025 0.000 0.720 211 N CB -1.809 36.669 38.487 -0.016 0.000 0.930 211 N HN 0.543 nan 8.380 nan 0.000 0.543 212 T N 1.401 115.966 114.554 0.019 0.000 2.794 212 T HA 0.501 4.851 4.350 -0.000 0.000 0.280 212 T C -0.038 174.660 174.700 -0.004 0.000 0.987 212 T CA -0.459 61.657 62.100 0.028 0.000 0.993 212 T CB 1.322 70.236 68.868 0.077 0.000 0.939 212 T HN 0.121 nan 8.240 nan 0.000 0.449 213 K N 2.282 122.667 120.400 -0.025 0.000 2.541 213 K HA 0.654 4.974 4.320 -0.000 0.000 0.250 213 K C -1.529 175.037 176.600 -0.056 0.000 0.950 213 K CA -0.730 55.529 56.287 -0.046 0.000 0.805 213 K CB 2.405 34.880 32.500 -0.043 0.000 1.166 213 K HN 0.281 nan 8.250 nan 0.000 0.430 214 V N 2.534 122.400 119.914 -0.081 0.000 2.577 214 V HA 0.271 4.390 4.120 -0.000 0.000 0.303 214 V C -1.081 174.947 176.094 -0.109 0.000 1.042 214 V CA -0.929 61.318 62.300 -0.089 0.000 0.872 214 V CB 2.038 33.796 31.823 -0.110 0.000 0.998 214 V HN 0.685 nan 8.190 nan 0.000 0.423 215 D N 3.393 123.739 120.400 -0.090 0.000 2.168 215 D HA 0.597 5.236 4.640 -0.000 0.000 0.246 215 D C -0.352 175.897 176.300 -0.085 0.000 1.050 215 D CA -0.449 53.492 54.000 -0.099 0.000 0.857 215 D CB 1.987 42.745 40.800 -0.069 0.000 1.169 215 D HN 0.397 nan 8.370 nan 0.000 0.453 216 K N 1.500 121.837 120.400 -0.104 0.000 2.579 216 K HA 0.273 4.592 4.320 -0.000 0.000 0.250 216 K C -0.849 175.745 176.600 -0.011 0.000 0.952 216 K CA -0.669 55.586 56.287 -0.053 0.000 0.857 216 K CB 1.013 33.477 32.500 -0.061 0.000 1.123 216 K HN 0.218 nan 8.250 nan 0.000 0.433 217 R N 3.532 124.052 120.500 0.033 0.000 2.316 217 R HA 0.258 4.598 4.340 -0.000 0.000 0.314 217 R C -0.897 175.479 176.300 0.127 0.000 1.069 217 R CA -0.368 55.785 56.100 0.087 0.000 0.959 217 R CB 0.529 30.869 30.300 0.068 0.000 0.987 217 R HN 0.378 nan 8.270 nan 0.000 0.446 218 V N 5.393 125.431 119.914 0.206 0.000 2.385 218 V HA 0.225 4.345 4.120 -0.000 0.000 0.269 218 V C -0.241 175.962 176.094 0.181 0.000 1.043 218 V CA -0.171 62.257 62.300 0.213 0.000 0.906 218 V CB 1.123 33.133 31.823 0.310 0.000 0.995 218 V HN 0.838 nan 8.190 nan 0.000 0.467 219 E N 5.492 125.771 120.200 0.132 0.000 2.293 219 E HA 0.579 4.929 4.350 -0.000 0.000 0.270 219 E C -2.542 174.109 176.600 0.085 0.000 0.879 219 E CA -1.675 54.790 56.400 0.107 0.000 0.756 219 E CB 2.191 31.944 29.700 0.088 0.000 1.208 219 E HN 0.507 nan 8.360 nan 0.000 0.428 220 P HA 0.000 nan 4.420 nan 0.000 0.216 220 P CA 0.000 63.132 63.100 0.053 0.000 0.800 220 P CB 0.000 31.726 31.700 0.043 0.000 0.726