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 3oqp_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTPRRALIVI DVQNEYVTGD LPIEYPDVQS SLANIARAXD AARAAGVPVV DATA SEQUENCE IVQNFAPAGS PLFARGSNGA ELHPVVSERA RDHYVEKSLP SAFTGTDLAG DATA SEQUENCE WLAARQIDTL TVTGYXTHNX DASTINHAVH SGLAVEFLHD ATGSVPYENS DATA SEQUENCE AGFASAEEIH RVFSVVLQSR FAAVASTDEW IAAVQGGTPL ARGNIYASNQ DATA SEQUENCE KARARRAT 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.700 174.700 0.000 0.000 1.109 2 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 2 T CB 0.000 68.869 68.868 0.001 0.000 0.612 3 T N 3.983 118.535 114.554 -0.003 0.000 2.780 3 T HA 0.587 4.938 4.350 0.001 0.000 0.294 3 T C -2.370 172.333 174.700 0.005 0.000 0.949 3 T CA -0.564 61.533 62.100 -0.006 0.000 1.074 3 T CB 0.661 69.520 68.868 -0.014 0.000 0.910 3 T HN 0.578 nan 8.240 nan 0.000 0.501 4 P HA 0.171 nan 4.420 nan 0.000 0.267 4 P C -0.320 177.000 177.300 0.034 0.000 1.200 4 P CA -0.283 62.838 63.100 0.035 0.000 0.772 4 P CB 0.484 32.218 31.700 0.056 0.000 0.855 5 R N 2.966 123.491 120.500 0.043 0.000 2.369 5 R HA 0.300 4.641 4.340 0.001 0.000 0.310 5 R C 0.242 176.588 176.300 0.078 0.000 1.141 5 R CA -0.392 55.734 56.100 0.044 0.000 1.116 5 R CB 0.606 30.921 30.300 0.025 0.000 1.135 5 R HN 0.410 nan 8.270 nan 0.000 0.529 6 R N 1.116 121.678 120.500 0.104 0.000 2.457 6 R HA 0.532 4.873 4.340 0.001 0.000 0.284 6 R C -0.392 176.015 176.300 0.177 0.000 1.024 6 R CA -0.416 55.784 56.100 0.167 0.000 1.025 6 R CB 1.581 32.024 30.300 0.239 0.000 1.063 6 R HN 0.457 nan 8.270 nan 0.000 0.493 7 A N 2.430 125.368 122.820 0.197 0.000 2.365 7 A HA 0.482 4.803 4.320 0.001 0.000 0.318 7 A C -1.379 176.309 177.584 0.173 0.000 1.091 7 A CA -0.708 51.455 52.037 0.210 0.000 0.763 7 A CB 1.317 20.462 19.000 0.242 0.000 1.248 7 A HN 0.526 nan 8.150 nan 0.000 0.442 8 L N 2.712 124.018 121.223 0.138 0.000 2.275 8 L HA 0.689 5.030 4.340 0.001 0.000 0.288 8 L C -0.634 176.213 176.870 -0.037 0.000 1.046 8 L CA -0.274 54.565 54.840 -0.001 0.000 0.805 8 L CB 0.808 42.864 42.059 -0.004 0.000 1.193 8 L HN 0.645 nan 8.230 nan 0.000 0.426 9 I N 5.370 125.882 120.570 -0.096 0.000 2.404 9 I HA 0.508 4.679 4.170 0.001 0.000 0.293 9 I C -1.161 174.853 176.117 -0.171 0.000 0.992 9 I CA -0.702 60.529 61.300 -0.115 0.000 1.149 9 I CB 1.699 39.636 38.000 -0.106 0.000 1.315 9 I HN 0.373 nan 8.210 nan 0.000 0.446 10 V N 8.593 128.403 119.914 -0.173 0.000 2.304 10 V HA 0.387 4.508 4.120 0.001 0.000 0.278 10 V C 0.041 176.017 176.094 -0.197 0.000 1.018 10 V CA -0.427 61.754 62.300 -0.198 0.000 0.814 10 V CB 0.961 32.687 31.823 -0.161 0.000 1.021 10 V HN 0.485 nan 8.190 nan 0.000 0.440 11 I N 4.061 124.495 120.570 -0.225 0.000 2.304 11 I HA 0.375 4.545 4.170 0.001 0.000 0.291 11 I C 0.137 176.157 176.117 -0.161 0.000 1.018 11 I CA -0.323 60.860 61.300 -0.195 0.000 1.260 11 I CB 0.931 38.826 38.000 -0.175 0.000 1.390 11 I HN 0.577 nan 8.210 nan 0.000 0.475 12 D N 4.015 124.353 120.400 -0.105 0.000 2.689 12 D HA -0.132 4.509 4.640 0.001 0.000 0.237 12 D C -0.215 176.209 176.300 0.207 0.000 1.148 12 D CA 0.613 54.625 54.000 0.020 0.000 0.656 12 D CB -1.060 39.761 40.800 0.036 0.000 1.050 12 D HN 0.152 nan 8.370 nan 0.000 0.426 13 V N 0.979 120.958 119.914 0.109 0.000 2.223 13 V HA 0.089 4.210 4.120 0.001 0.000 0.249 13 V C 0.821 177.084 176.094 0.281 0.000 1.233 13 V CA 0.248 62.673 62.300 0.207 0.000 1.131 13 V CB 0.239 32.071 31.823 0.015 0.000 1.298 13 V HN 0.117 nan 8.190 nan 0.000 0.498 14 Q N 1.813 121.862 119.800 0.415 0.000 2.351 14 Q HA 0.432 4.773 4.340 0.001 0.000 0.273 14 Q C 0.582 176.739 176.000 0.262 0.000 1.077 14 Q CA -0.900 55.085 55.803 0.303 0.000 0.843 14 Q CB 1.463 30.378 28.738 0.297 0.000 1.367 14 Q HN 0.347 nan 8.270 nan 0.000 0.449 15 N N 0.924 119.713 118.700 0.148 0.000 2.289 15 N HA -0.187 4.553 4.740 0.001 0.000 0.184 15 N C 1.179 176.679 175.510 -0.016 0.000 1.016 15 N CA 0.974 54.087 53.050 0.104 0.000 0.872 15 N CB 0.169 38.679 38.487 0.039 0.000 0.973 15 N HN 0.582 nan 8.380 nan 0.000 0.433 16 E N 0.159 120.245 120.200 -0.189 0.000 2.130 16 E HA -0.171 4.180 4.350 0.001 0.000 0.196 16 E C 1.005 177.412 176.600 -0.322 0.000 0.998 16 E CA 1.224 57.359 56.400 -0.441 0.000 0.806 16 E CB -0.208 28.829 29.700 -1.105 0.000 0.738 16 E HN 0.447 nan 8.360 nan 0.000 0.459 17 Y N -1.534 118.719 120.300 -0.078 0.000 2.544 17 Y HA 0.041 4.591 4.550 0.001 0.000 0.286 17 Y C 1.676 177.476 175.900 -0.166 0.000 1.141 17 Y CA 0.361 58.382 58.100 -0.131 0.000 1.299 17 Y CB 0.387 38.728 38.460 -0.198 0.000 1.030 17 Y HN -0.030 nan 8.280 nan 0.000 0.543 18 V N -2.027 117.914 119.914 0.044 0.000 3.001 18 V HA -0.037 4.084 4.120 0.001 0.000 0.228 18 V C 1.857 177.961 176.094 0.018 0.000 1.204 18 V CA 1.535 63.849 62.300 0.022 0.000 1.247 18 V CB -0.294 31.579 31.823 0.084 0.000 1.093 18 V HN 0.298 nan 8.190 nan 0.000 0.504 19 T N -1.780 112.790 114.554 0.026 0.000 3.023 19 T HA 0.371 4.721 4.350 0.001 0.000 0.253 19 T C 0.926 175.604 174.700 -0.035 0.000 1.038 19 T CA 0.627 62.728 62.100 0.002 0.000 0.962 19 T CB 0.371 69.248 68.868 0.015 0.000 1.018 19 T HN 0.471 nan 8.240 nan 0.000 0.521 20 G N 0.492 109.250 108.800 -0.070 0.000 2.695 20 G HA2 0.387 4.348 3.960 0.001 0.000 0.213 20 G HA3 0.387 4.348 3.960 0.001 0.000 0.213 20 G C -0.318 174.510 174.900 -0.120 0.000 1.406 20 G CA -0.327 44.700 45.100 -0.121 0.000 1.049 20 G HN 0.172 nan 8.290 nan 0.000 0.573 21 D N -1.052 119.248 120.400 -0.166 0.000 2.388 21 D HA 0.171 4.811 4.640 0.001 0.000 0.221 21 D C 0.015 176.247 176.300 -0.112 0.000 1.133 21 D CA -0.181 53.747 54.000 -0.119 0.000 0.831 21 D CB 0.214 40.948 40.800 -0.109 0.000 0.962 21 D HN 0.025 nan 8.370 nan 0.000 0.502 22 L N 1.632 122.768 121.223 -0.146 0.000 2.678 22 L HA 0.397 4.737 4.340 0.001 0.000 0.250 22 L C -2.639 174.252 176.870 0.036 0.000 1.455 22 L CA -1.800 53.010 54.840 -0.050 0.000 0.823 22 L CB 1.243 43.240 42.059 -0.105 0.000 1.107 22 L HN -0.256 nan 8.230 nan 0.000 0.514 23 P HA 0.132 nan 4.420 nan 0.000 0.276 23 P C 0.061 177.364 177.300 0.004 0.000 1.253 23 P CA -0.194 62.910 63.100 0.006 0.000 0.766 23 P CB 0.738 32.429 31.700 -0.015 0.000 0.845 24 I N 3.893 124.429 120.570 -0.057 0.000 2.752 24 I HA -0.058 4.113 4.170 0.001 0.000 0.289 24 I C 1.505 177.558 176.117 -0.105 0.000 1.197 24 I CA 0.928 62.134 61.300 -0.157 0.000 1.432 24 I CB -0.285 37.445 38.000 -0.449 0.000 1.359 24 I HN 0.504 nan 8.210 nan 0.000 0.571 25 E N 4.661 124.827 120.200 -0.057 0.000 2.453 25 E HA 0.072 4.422 4.350 0.001 0.000 0.211 25 E C -0.795 175.834 176.600 0.048 0.000 0.897 25 E CA 0.151 56.549 56.400 -0.005 0.000 1.063 25 E CB 0.984 30.699 29.700 0.026 0.000 1.080 25 E HN 0.548 nan 8.360 nan 0.000 0.512 26 Y N 0.787 121.020 120.300 -0.112 0.000 2.399 26 Y HA 0.264 4.815 4.550 0.001 0.000 0.327 26 Y C -2.827 172.903 175.900 -0.283 0.000 1.111 26 Y CA -2.482 55.539 58.100 -0.131 0.000 1.047 26 Y CB 1.830 40.246 38.460 -0.073 0.000 1.259 26 Y HN -0.154 nan 8.280 nan 0.000 0.434 27 P HA -0.018 nan 4.420 nan 0.000 0.271 27 P C -0.981 176.034 177.300 -0.475 0.000 1.238 27 P CA 0.056 62.547 63.100 -1.014 0.000 0.794 27 P CB 0.558 31.872 31.700 -0.643 0.000 0.959 28 D N -0.245 119.941 120.400 -0.357 0.000 2.531 28 D HA -0.098 4.542 4.640 0.001 0.000 0.239 28 D C 1.116 177.324 176.300 -0.154 0.000 1.144 28 D CA 0.334 54.224 54.000 -0.183 0.000 0.869 28 D CB 0.407 41.133 40.800 -0.124 0.000 1.160 28 D HN -0.038 nan 8.370 nan 0.000 0.484 29 V N 3.782 123.616 119.914 -0.134 0.000 2.515 29 V HA -0.197 3.924 4.120 0.001 0.000 0.250 29 V C 1.822 177.863 176.094 -0.088 0.000 1.058 29 V CA 1.588 63.809 62.300 -0.132 0.000 1.064 29 V CB -0.312 31.406 31.823 -0.175 0.000 0.675 29 V HN 0.624 nan 8.190 nan 0.000 0.461 30 Q N -0.325 119.430 119.800 -0.076 0.000 2.119 30 Q HA -0.118 4.223 4.340 0.001 0.000 0.201 30 Q C 2.458 178.425 176.000 -0.056 0.000 0.972 30 Q CA 1.850 57.618 55.803 -0.058 0.000 0.847 30 Q CB -0.591 28.125 28.738 -0.037 0.000 0.903 30 Q HN 0.650 nan 8.270 nan 0.000 0.433 31 S N 1.435 117.095 115.700 -0.067 0.000 2.348 31 S HA -0.142 4.328 4.470 0.001 0.000 0.221 31 S C 2.196 176.751 174.600 -0.074 0.000 1.033 31 S CA 1.611 59.770 58.200 -0.069 0.000 1.010 31 S CB -0.250 62.899 63.200 -0.085 0.000 0.891 31 S HN 0.614 nan 8.310 nan 0.000 0.442 32 S N 1.985 117.640 115.700 -0.076 0.000 2.383 32 S HA 0.024 4.495 4.470 0.001 0.000 0.227 32 S C 1.860 176.419 174.600 -0.068 0.000 1.026 32 S CA 0.794 58.953 58.200 -0.069 0.000 0.981 32 S CB -0.774 62.421 63.200 -0.007 0.000 0.818 32 S HN 0.394 nan 8.310 nan 0.000 0.472 33 L N 1.422 122.624 121.223 -0.036 0.000 2.042 33 L HA -0.098 4.243 4.340 0.001 0.000 0.210 33 L C 3.204 180.032 176.870 -0.071 0.000 1.076 33 L CA 1.313 56.109 54.840 -0.074 0.000 0.749 33 L CB -0.859 41.121 42.059 -0.132 0.000 0.893 33 L HN 0.491 nan 8.230 nan 0.000 0.432 34 A N -0.018 122.768 122.820 -0.056 0.000 1.933 34 A HA -0.196 4.124 4.320 0.001 0.000 0.218 34 A C 2.034 179.590 177.584 -0.047 0.000 1.175 34 A CA 1.810 53.824 52.037 -0.039 0.000 0.628 34 A CB -0.483 18.500 19.000 -0.029 0.000 0.814 34 A HN 0.431 nan 8.150 nan 0.000 0.444 35 N N -0.013 118.645 118.700 -0.071 0.000 2.270 35 N HA -0.026 4.714 4.740 0.001 0.000 0.181 35 N C 1.608 177.053 175.510 -0.109 0.000 1.016 35 N CA 1.167 54.166 53.050 -0.084 0.000 0.870 35 N CB -0.396 38.024 38.487 -0.111 0.000 0.979 35 N HN 0.557 nan 8.380 nan 0.000 0.431 36 I N 1.222 121.707 120.570 -0.141 0.000 2.208 36 I HA -0.265 3.906 4.170 0.001 0.000 0.245 36 I C 2.322 178.383 176.117 -0.094 0.000 1.097 36 I CA 1.049 62.252 61.300 -0.163 0.000 1.363 36 I CB -0.301 37.577 38.000 -0.203 0.000 1.051 36 I HN 0.053 nan 8.210 nan 0.000 0.413 37 A N 1.022 123.808 122.820 -0.057 0.000 1.883 37 A HA -0.251 4.070 4.320 0.001 0.000 0.217 37 A C 2.377 179.961 177.584 -0.001 0.000 1.186 37 A CA 1.881 53.907 52.037 -0.018 0.000 0.624 37 A CB -0.663 18.335 19.000 -0.003 0.000 0.822 37 A HN 0.346 nan 8.150 nan 0.000 0.444 38 R N -0.168 120.331 120.500 -0.002 0.000 2.115 38 R HA 0.128 4.469 4.340 0.001 0.000 0.230 38 R C 1.422 177.765 176.300 0.071 0.000 1.111 38 R CA 0.504 56.621 56.100 0.027 0.000 0.976 38 R CB -0.568 29.744 30.300 0.021 0.000 0.870 38 R HN 0.537 nan 8.270 nan 0.000 0.445 42 A N 1.421 124.304 122.820 0.105 0.000 1.898 42 A HA 0.206 4.527 4.320 0.001 0.000 0.216 42 A C 2.243 179.881 177.584 0.089 0.000 1.181 42 A CA 2.542 54.631 52.037 0.086 0.000 0.620 42 A CB -0.610 18.458 19.000 0.114 0.000 0.819 42 A HN 0.249 nan 8.150 nan 0.000 0.442 43 A N 0.040 122.983 122.820 0.206 0.000 1.883 43 A HA -0.210 4.110 4.320 0.001 0.000 0.217 43 A C 2.236 179.888 177.584 0.114 0.000 1.186 43 A CA 2.002 54.165 52.037 0.209 0.000 0.624 43 A CB -0.559 18.627 19.000 0.310 0.000 0.822 43 A HN 0.579 nan 8.150 nan 0.000 0.444 44 R N -0.312 120.246 120.500 0.097 0.000 2.083 44 R HA -0.142 4.199 4.340 0.001 0.000 0.237 44 R C 2.239 178.568 176.300 0.048 0.000 1.137 44 R CA 1.802 57.943 56.100 0.070 0.000 0.951 44 R CB -0.501 29.834 30.300 0.059 0.000 0.851 44 R HN 0.421 nan 8.270 nan 0.000 0.434 45 A N 0.239 123.082 122.820 0.037 0.000 1.972 45 A HA -0.039 4.281 4.320 0.001 0.000 0.219 45 A C 2.186 179.773 177.584 0.006 0.000 1.169 45 A CA 1.595 53.643 52.037 0.018 0.000 0.635 45 A CB -0.576 18.430 19.000 0.009 0.000 0.810 45 A HN 0.554 nan 8.150 nan 0.000 0.446 46 A N -1.887 120.933 122.820 0.000 0.000 2.251 46 A HA 0.420 4.740 4.320 0.001 0.000 0.209 46 A C 1.765 179.352 177.584 0.004 0.000 1.187 46 A CA 1.137 53.163 52.037 -0.018 0.000 0.823 46 A CB -0.863 18.099 19.000 -0.062 0.000 0.846 46 A HN 1.859 nan 8.150 nan 0.000 0.486 47 G N -1.034 107.783 108.800 0.028 0.000 2.160 47 G HA2 -0.197 3.763 3.960 0.001 0.000 0.251 47 G HA3 -0.197 3.763 3.960 0.001 0.000 0.251 47 G C 0.147 175.084 174.900 0.062 0.000 1.008 47 G CA 0.249 45.374 45.100 0.042 0.000 0.724 47 G HN 0.737 nan 8.290 nan 0.000 0.514 48 V N 2.771 122.733 119.914 0.080 0.000 2.488 48 V HA 0.374 4.495 4.120 0.001 0.000 0.277 48 V C -0.957 175.232 176.094 0.158 0.000 1.046 48 V CA -1.192 61.182 62.300 0.122 0.000 0.986 48 V CB 1.300 33.221 31.823 0.162 0.000 0.989 48 V HN 0.267 nan 8.190 nan 0.000 0.475 49 P HA 0.157 nan 4.420 nan 0.000 0.271 49 P C -0.844 176.585 177.300 0.215 0.000 1.218 49 P CA 0.000 63.248 63.100 0.245 0.000 0.780 49 P CB 0.977 32.907 31.700 0.383 0.000 0.901 50 V N 3.711 123.722 119.914 0.162 0.000 2.409 50 V HA 0.240 4.361 4.120 0.001 0.000 0.291 50 V C 0.221 176.320 176.094 0.008 0.000 1.020 50 V CA -0.659 61.687 62.300 0.078 0.000 0.848 50 V CB 1.983 33.842 31.823 0.060 0.000 0.990 50 V HN 0.255 nan 8.190 nan 0.000 0.430 51 V N 6.520 126.406 119.914 -0.048 0.000 2.417 51 V HA 0.519 4.640 4.120 0.001 0.000 0.291 51 V C -0.106 175.896 176.094 -0.153 0.000 1.024 51 V CA -0.460 61.750 62.300 -0.150 0.000 0.861 51 V CB 1.831 33.553 31.823 -0.169 0.000 0.985 51 V HN 0.669 nan 8.190 nan 0.000 0.436 52 I N 4.687 125.156 120.570 -0.170 0.000 2.392 52 I HA 0.513 4.684 4.170 0.001 0.000 0.295 52 I C -0.610 175.330 176.117 -0.295 0.000 0.985 52 I CA -0.643 60.570 61.300 -0.145 0.000 1.221 52 I CB 2.030 40.026 38.000 -0.006 0.000 1.366 52 I HN 0.309 nan 8.210 nan 0.000 0.467 53 V N 6.058 125.803 119.914 -0.281 0.000 2.555 53 V HA 0.415 4.536 4.120 0.001 0.000 0.302 53 V C -0.443 175.465 176.094 -0.309 0.000 1.038 53 V CA -0.622 61.454 62.300 -0.373 0.000 0.887 53 V CB 1.698 33.345 31.823 -0.292 0.000 0.991 53 V HN 0.712 nan 8.190 nan 0.000 0.434 54 Q N 3.225 122.786 119.800 -0.398 0.000 2.337 54 Q HA 0.481 4.822 4.340 0.001 0.000 0.270 54 Q C -1.033 174.719 176.000 -0.413 0.000 1.043 54 Q CA -0.597 55.008 55.803 -0.330 0.000 0.794 54 Q CB 1.966 30.589 28.738 -0.192 0.000 1.281 54 Q HN 0.833 nan 8.270 nan 0.000 0.446 55 N N 2.801 121.225 118.700 -0.460 0.000 2.408 55 N HA 0.478 5.219 4.740 0.001 0.000 0.280 55 N C -1.834 173.392 175.510 -0.473 0.000 1.002 55 N CA -0.144 52.654 53.050 -0.419 0.000 0.907 55 N CB 0.685 38.865 38.487 -0.512 0.000 1.161 55 N HN 0.303 nan 8.380 nan 0.000 0.488 56 F N 1.646 121.584 119.950 -0.020 0.000 2.546 56 F HA 0.743 5.270 4.527 0.001 0.000 0.320 56 F C 0.502 176.331 175.800 0.048 0.000 1.076 56 F CA -0.722 57.313 58.000 0.057 0.000 0.928 56 F CB 1.955 40.986 39.000 0.053 0.000 1.189 56 F HN 0.468 nan 8.300 nan 0.000 0.465 57 A N 2.758 125.767 122.820 0.314 0.000 2.313 57 A HA 0.899 5.220 4.320 0.001 0.000 0.323 57 A C -2.783 174.900 177.584 0.165 0.000 1.133 57 A CA -2.092 50.064 52.037 0.198 0.000 0.847 57 A CB 0.849 19.960 19.000 0.186 0.000 1.308 57 A HN 0.455 nan 8.150 nan 0.000 0.475 58 P HA 0.287 nan 4.420 nan 0.000 0.269 58 P C -0.196 177.139 177.300 0.059 0.000 1.215 58 P CA 0.281 63.418 63.100 0.062 0.000 0.780 58 P CB 0.449 32.173 31.700 0.042 0.000 0.898 59 A N 2.515 125.354 122.820 0.033 0.000 2.584 59 A HA 0.345 4.666 4.320 0.001 0.000 0.239 59 A C 1.593 179.191 177.584 0.022 0.000 1.043 59 A CA 0.987 53.038 52.037 0.024 0.000 0.756 59 A CB -1.549 17.452 19.000 0.001 0.000 0.963 59 A HN 0.897 nan 8.150 nan 0.000 0.511 60 G N 1.840 110.653 108.800 0.021 0.000 2.199 60 G HA2 -0.230 3.730 3.960 0.001 0.000 0.254 60 G HA3 -0.230 3.730 3.960 0.001 0.000 0.254 60 G C 0.607 175.517 174.900 0.016 0.000 0.982 60 G CA 0.482 45.590 45.100 0.014 0.000 0.632 60 G HN 1.277 nan 8.290 nan 0.000 0.529 61 S N 1.644 117.363 115.700 0.030 0.000 2.584 61 S HA 0.411 4.882 4.470 0.001 0.000 0.270 61 S C -0.254 174.354 174.600 0.013 0.000 1.346 61 S CA -0.158 58.062 58.200 0.034 0.000 1.018 61 S CB 1.287 64.526 63.200 0.065 0.000 0.899 61 S HN 0.280 nan 8.310 nan 0.000 0.542 62 P HA 0.091 nan 4.420 nan 0.000 0.221 62 P C -0.290 176.968 177.300 -0.069 0.000 1.150 62 P CA 0.986 64.072 63.100 -0.024 0.000 0.800 62 P CB 0.115 31.807 31.700 -0.013 0.000 0.787 63 L N -1.838 119.353 121.223 -0.054 0.000 2.408 63 L HA 0.376 4.716 4.340 0.001 0.000 0.268 63 L C -0.130 176.691 176.870 -0.081 0.000 0.986 63 L CA -1.082 53.634 54.840 -0.208 0.000 0.820 63 L CB 1.508 43.480 42.059 -0.145 0.000 1.303 63 L HN -0.225 nan 8.230 nan 0.000 0.411 64 F N 0.230 120.143 119.950 -0.062 0.000 3.057 64 F HA -0.258 4.269 4.527 0.000 0.000 0.287 64 F C 0.996 176.841 175.800 0.076 0.000 0.834 64 F CA 0.525 58.504 58.000 -0.035 0.000 1.147 64 F CB -1.806 37.149 39.000 -0.075 0.000 1.245 64 F HN 0.572 nan 8.300 nan 0.000 0.509 65 A N 0.914 123.813 122.820 0.132 0.000 2.488 65 A HA 0.385 4.705 4.320 0.001 0.000 0.249 65 A C 0.959 178.666 177.584 0.205 0.000 1.083 65 A CA -0.327 51.797 52.037 0.146 0.000 0.768 65 A CB 0.207 19.245 19.000 0.063 0.000 1.017 65 A HN 0.391 nan 8.150 nan 0.000 0.496 66 R N 1.634 122.259 120.500 0.209 0.000 2.537 66 R HA 0.257 4.598 4.340 0.001 0.000 0.281 66 R C 1.396 177.729 176.300 0.055 0.000 0.988 66 R CA 1.651 57.818 56.100 0.112 0.000 1.077 66 R CB -0.067 30.169 30.300 -0.108 0.000 0.932 66 R HN 1.641 nan 8.270 nan 0.000 0.409 67 G N 2.091 110.927 108.800 0.061 0.000 2.217 67 G HA2 -0.321 3.640 3.960 0.001 0.000 0.246 67 G HA3 -0.321 3.640 3.960 0.001 0.000 0.246 67 G C -0.049 174.880 174.900 0.048 0.000 0.990 67 G CA 0.301 45.423 45.100 0.036 0.000 0.627 67 G HN 0.812 nan 8.290 nan 0.000 0.522 68 S N -0.332 115.409 115.700 0.068 0.000 2.654 68 S HA 0.551 5.022 4.470 0.001 0.000 0.283 68 S C 1.165 175.785 174.600 0.034 0.000 1.180 68 S CA 0.378 58.599 58.200 0.034 0.000 1.021 68 S CB 1.795 65.004 63.200 0.014 0.000 1.018 68 S HN 0.318 nan 8.310 nan 0.000 0.532 69 N N 1.571 120.273 118.700 0.003 0.000 2.120 69 N HA -0.126 4.615 4.740 0.001 0.000 0.188 69 N C 1.797 177.296 175.510 -0.019 0.000 1.024 69 N CA 1.549 54.596 53.050 -0.005 0.000 0.852 69 N CB -0.959 37.516 38.487 -0.020 0.000 1.003 69 N HN 0.861 nan 8.380 nan 0.000 0.424 70 G N 0.305 109.068 108.800 -0.063 0.000 2.450 70 G HA2 -0.189 3.772 3.960 0.001 0.000 0.220 70 G HA3 -0.189 3.772 3.960 0.001 0.000 0.220 70 G C 1.532 176.361 174.900 -0.118 0.000 1.130 70 G CA 1.013 46.026 45.100 -0.144 0.000 0.760 70 G HN 0.499 nan 8.290 nan 0.000 0.557 71 A N -0.165 122.651 122.820 -0.007 0.000 2.067 71 A HA 0.195 4.515 4.320 0.001 0.000 0.217 71 A C 1.231 178.857 177.584 0.071 0.000 1.156 71 A CA 0.342 52.432 52.037 0.088 0.000 0.683 71 A CB -0.019 19.141 19.000 0.267 0.000 0.808 71 A HN 0.285 nan 8.150 nan 0.000 0.455 72 E N 0.131 120.380 120.200 0.081 0.000 2.398 72 E HA 0.207 4.558 4.350 0.001 0.000 0.263 72 E C -0.355 176.290 176.600 0.075 0.000 1.046 72 E CA -0.121 56.328 56.400 0.082 0.000 0.908 72 E CB 0.512 30.245 29.700 0.055 0.000 0.963 72 E HN 0.402 nan 8.360 nan 0.000 0.431 73 L N 2.918 124.189 121.223 0.080 0.000 2.490 73 L HA -0.028 4.313 4.340 0.001 0.000 0.274 73 L C 1.318 178.253 176.870 0.108 0.000 1.201 73 L CA 0.226 55.128 54.840 0.103 0.000 0.869 73 L CB 0.043 42.157 42.059 0.092 0.000 1.123 73 L HN 0.380 nan 8.230 nan 0.000 0.484 74 H N 5.690 124.800 119.070 0.068 0.000 2.897 74 H HA 0.017 4.574 4.556 0.001 0.000 0.347 74 H C -1.688 173.663 175.328 0.039 0.000 1.068 74 H CA -1.225 54.858 56.048 0.058 0.000 1.426 74 H CB 1.544 31.355 29.762 0.083 0.000 1.410 74 H HN 0.368 nan 8.280 nan 0.000 0.597 75 P HA -0.172 nan 4.420 nan 0.000 0.218 75 P C 1.709 179.053 177.300 0.073 0.000 1.146 75 P CA 0.711 63.751 63.100 -0.099 0.000 0.813 75 P CB 0.182 31.766 31.700 -0.194 0.000 0.778 76 V N -0.808 119.285 119.914 0.298 0.000 2.469 76 V HA -0.177 3.944 4.120 0.001 0.000 0.251 76 V C 2.454 178.617 176.094 0.114 0.000 1.064 76 V CA 1.650 64.076 62.300 0.209 0.000 1.066 76 V CB -0.878 31.077 31.823 0.221 0.000 0.667 76 V HN 0.014 nan 8.190 nan 0.000 0.461 77 V N 0.000 119.989 119.914 0.125 0.000 2.581 77 V HA -0.078 4.043 4.120 0.001 0.000 0.240 77 V C 2.577 178.700 176.094 0.050 0.000 1.054 77 V CA 1.525 63.863 62.300 0.064 0.000 1.076 77 V CB 0.041 31.898 31.823 0.057 0.000 0.748 77 V HN 0.699 nan 8.190 nan 0.000 0.474 78 S N 0.500 116.232 115.700 0.053 0.000 2.419 78 S HA -0.202 4.269 4.470 0.001 0.000 0.233 78 S C 1.551 176.158 174.600 0.011 0.000 1.016 78 S CA 1.661 59.877 58.200 0.028 0.000 0.974 78 S CB -0.430 62.781 63.200 0.019 0.000 0.786 78 S HN 0.725 nan 8.310 nan 0.000 0.492 79 E N 0.409 120.617 120.200 0.013 0.000 2.489 79 E HA 0.166 4.517 4.350 0.001 0.000 0.193 79 E C 0.656 177.264 176.600 0.013 0.000 1.057 79 E CA -0.064 56.340 56.400 0.008 0.000 0.866 79 E CB 0.239 29.942 29.700 0.005 0.000 0.916 79 E HN 0.502 nan 8.360 nan 0.000 0.500 80 R N 0.559 121.070 120.500 0.019 0.000 2.573 80 R HA 0.513 4.853 4.340 0.001 0.000 0.272 80 R C -0.172 176.139 176.300 0.018 0.000 1.009 80 R CA -0.587 55.525 56.100 0.020 0.000 1.059 80 R CB 1.149 31.463 30.300 0.023 0.000 1.112 80 R HN -0.015 nan 8.270 nan 0.000 0.517 81 A N 2.156 124.990 122.820 0.023 0.000 2.507 81 A HA 0.177 4.498 4.320 0.001 0.000 0.235 81 A C -0.101 177.501 177.584 0.030 0.000 1.070 81 A CA 0.196 52.250 52.037 0.028 0.000 0.768 81 A CB 0.215 19.237 19.000 0.036 0.000 1.011 81 A HN 0.730 nan 8.150 nan 0.000 0.502 82 R N 0.854 121.374 120.500 0.033 0.000 2.680 82 R HA 0.358 4.698 4.340 0.001 0.000 0.269 82 R C -1.219 175.115 176.300 0.056 0.000 1.026 82 R CA -0.570 55.550 56.100 0.033 0.000 0.889 82 R CB 0.477 30.783 30.300 0.010 0.000 1.241 82 R HN 0.613 nan 8.270 nan 0.000 0.463 83 D N -0.394 120.051 120.400 0.075 0.000 2.327 83 D HA 0.042 4.682 4.640 0.001 0.000 0.205 83 D C -0.319 176.031 176.300 0.082 0.000 0.989 83 D CA 1.010 55.100 54.000 0.150 0.000 0.873 83 D CB 0.350 41.330 40.800 0.301 0.000 0.955 83 D HN 0.513 nan 8.370 nan 0.000 0.515 84 H N -1.259 117.643 119.070 -0.280 0.000 3.068 84 H HA 0.304 4.860 4.556 0.001 0.000 0.342 84 H C -2.140 173.017 175.328 -0.286 0.000 1.284 84 H CA -0.844 54.891 56.048 -0.522 0.000 1.181 84 H CB 1.272 30.112 29.762 -1.538 0.000 1.898 84 H HN -0.146 nan 8.280 nan 0.000 0.540 85 Y N 3.246 122.986 120.300 -0.932 0.000 2.492 85 Y HA 0.648 5.199 4.550 0.001 0.000 0.346 85 Y C -1.948 173.529 175.900 -0.705 0.000 0.997 85 Y CA -0.616 57.121 58.100 -0.604 0.000 1.025 85 Y CB 1.542 39.804 38.460 -0.330 0.000 1.263 85 Y HN 0.501 nan 8.280 nan 0.000 0.454 86 V N 5.902 125.180 119.914 -1.060 0.000 2.569 86 V HA 0.301 4.422 4.120 0.001 0.000 0.301 86 V C -0.765 174.851 176.094 -0.796 0.000 1.044 86 V CA -0.948 60.918 62.300 -0.724 0.000 0.874 86 V CB 1.694 33.242 31.823 -0.457 0.000 1.002 86 V HN 0.819 nan 8.190 nan 0.000 0.424 87 E N 5.050 124.984 120.200 -0.443 0.000 2.231 87 E HA 0.618 4.969 4.350 0.001 0.000 0.277 87 E C -0.727 175.811 176.600 -0.104 0.000 0.999 87 E CA -0.585 55.703 56.400 -0.187 0.000 0.827 87 E CB 1.434 31.220 29.700 0.144 0.000 1.101 87 E HN 0.792 nan 8.360 nan 0.000 0.393 88 K N 0.642 120.995 120.400 -0.078 0.000 2.509 88 K HA 0.426 4.747 4.320 0.001 0.000 0.266 88 K C -0.397 176.197 176.600 -0.009 0.000 0.987 88 K CA -0.654 55.602 56.287 -0.051 0.000 0.868 88 K CB 1.650 34.090 32.500 -0.101 0.000 1.421 88 K HN 0.396 nan 8.250 nan 0.000 0.444 89 S N 0.250 115.953 115.700 0.004 0.000 2.787 89 S HA 0.277 4.747 4.470 0.001 0.000 0.255 89 S C 0.117 174.713 174.600 -0.005 0.000 1.051 89 S CA -0.629 57.580 58.200 0.014 0.000 1.124 89 S CB -0.134 63.098 63.200 0.053 0.000 1.104 89 S HN 0.468 nan 8.310 nan 0.000 0.623 90 L N 0.328 121.546 121.223 -0.007 0.000 2.271 90 L HA 0.553 4.893 4.340 0.001 0.000 0.265 90 L C -1.925 174.931 176.870 -0.023 0.000 1.013 90 L CA -2.820 52.019 54.840 -0.003 0.000 0.820 90 L CB 1.084 43.162 42.059 0.031 0.000 1.352 90 L HN -0.209 nan 8.230 nan 0.000 0.443 91 P HA -0.110 nan 4.420 nan 0.000 0.215 91 P C 0.384 177.673 177.300 -0.019 0.000 1.157 91 P CA 0.874 63.949 63.100 -0.042 0.000 0.863 91 P CB 0.189 31.866 31.700 -0.039 0.000 0.787 92 S N -0.766 114.963 115.700 0.048 0.000 2.531 92 S HA 0.297 4.768 4.470 0.001 0.000 0.279 92 S C 1.302 175.964 174.600 0.102 0.000 1.305 92 S CA -0.098 58.192 58.200 0.150 0.000 1.058 92 S CB 0.168 63.605 63.200 0.396 0.000 0.899 92 S HN 0.103 nan 8.310 nan 0.000 0.493 93 A N 4.793 127.623 122.820 0.016 0.000 2.209 93 A HA 0.174 4.495 4.320 0.001 0.000 0.212 93 A C 1.215 178.669 177.584 -0.217 0.000 1.158 93 A CA 0.601 52.548 52.037 -0.150 0.000 0.742 93 A CB -0.520 18.319 19.000 -0.267 0.000 0.790 93 A HN 0.849 nan 8.150 nan 0.000 0.472 94 F N 0.257 120.241 119.950 0.057 0.000 2.335 94 F HA 0.034 4.561 4.527 0.001 0.000 0.296 94 F C 1.161 176.948 175.800 -0.023 0.000 1.091 94 F CA 0.857 58.864 58.000 0.013 0.000 1.399 94 F CB -0.401 38.581 39.000 -0.031 0.000 1.067 94 F HN -0.084 nan 8.300 nan 0.000 0.520 95 T N 0.337 114.995 114.554 0.174 0.000 2.779 95 T HA 0.398 4.748 4.350 0.001 0.000 0.296 95 T C 1.008 175.745 174.700 0.061 0.000 0.938 95 T CA 0.435 62.593 62.100 0.095 0.000 1.119 95 T CB 0.539 69.485 68.868 0.130 0.000 0.891 95 T HN 0.532 nan 8.240 nan 0.000 0.526 96 G N 2.954 111.783 108.800 0.048 0.000 2.160 96 G HA2 -0.230 3.731 3.960 0.001 0.000 0.251 96 G HA3 -0.230 3.731 3.960 0.001 0.000 0.251 96 G C 0.311 175.229 174.900 0.031 0.000 1.008 96 G CA 0.438 45.560 45.100 0.038 0.000 0.724 96 G HN 1.178 nan 8.290 nan 0.000 0.514 97 T N -3.641 110.935 114.554 0.036 0.000 2.864 97 T HA 0.592 4.943 4.350 0.001 0.000 0.289 97 T C 0.490 175.231 174.700 0.067 0.000 1.082 97 T CA 0.405 62.519 62.100 0.024 0.000 1.009 97 T CB 1.954 70.799 68.868 -0.038 0.000 1.234 97 T HN 0.291 nan 8.240 nan 0.000 0.526 98 D N 0.241 120.697 120.400 0.093 0.000 2.336 98 D HA 0.037 4.677 4.640 0.001 0.000 0.228 98 D C 1.548 177.960 176.300 0.187 0.000 1.120 98 D CA -0.334 53.757 54.000 0.152 0.000 0.839 98 D CB -0.116 40.800 40.800 0.193 0.000 0.932 98 D HN 0.326 nan 8.370 nan 0.000 0.509 99 L N 1.197 122.489 121.223 0.115 0.000 2.017 99 L HA -0.028 4.313 4.340 0.001 0.000 0.208 99 L C 2.307 179.312 176.870 0.225 0.000 1.073 99 L CA 2.143 57.026 54.840 0.071 0.000 0.745 99 L CB -0.877 41.001 42.059 -0.301 0.000 0.894 99 L HN 0.109 nan 8.230 nan 0.000 0.432 100 A N -0.626 122.403 122.820 0.348 0.000 1.933 100 A HA -0.049 4.272 4.320 0.001 0.000 0.218 100 A C 2.331 180.052 177.584 0.228 0.000 1.175 100 A CA 1.486 53.760 52.037 0.394 0.000 0.628 100 A CB -1.579 17.620 19.000 0.332 0.000 0.814 100 A HN 0.547 nan 8.150 nan 0.000 0.444 101 G N -1.809 107.103 108.800 0.187 0.000 2.418 101 G HA2 -0.279 3.681 3.960 0.001 0.000 0.217 101 G HA3 -0.279 3.681 3.960 0.001 0.000 0.217 101 G C 1.420 176.389 174.900 0.115 0.000 1.158 101 G CA 1.011 46.187 45.100 0.127 0.000 0.771 101 G HN 0.678 nan 8.290 nan 0.000 0.545 102 W N 1.037 122.313 121.300 -0.039 0.000 2.381 102 W HA 0.085 4.746 4.660 0.001 0.000 0.301 102 W C 2.350 178.822 176.519 -0.078 0.000 1.205 102 W CA 0.940 58.202 57.345 -0.138 0.000 1.285 102 W CB -0.105 29.133 29.460 -0.370 0.000 1.133 102 W HN 0.107 nan 8.180 nan 0.000 0.521 103 L N 0.203 121.556 121.223 0.217 0.000 2.056 103 L HA -0.162 4.179 4.340 0.001 0.000 0.207 103 L C 2.683 179.538 176.870 -0.026 0.000 1.078 103 L CA 1.287 56.196 54.840 0.115 0.000 0.749 103 L CB -1.347 40.860 42.059 0.247 0.000 0.901 103 L HN 0.053 nan 8.230 nan 0.000 0.433 104 A N 0.103 122.929 122.820 0.009 0.000 1.933 104 A HA -0.130 4.191 4.320 0.001 0.000 0.218 104 A C 2.509 180.037 177.584 -0.093 0.000 1.175 104 A CA 1.598 53.623 52.037 -0.020 0.000 0.628 104 A CB -0.615 18.392 19.000 0.012 0.000 0.814 104 A HN 0.389 nan 8.150 nan 0.000 0.444 105 A N -0.569 122.153 122.820 -0.163 0.000 2.015 105 A HA -0.074 4.246 4.320 0.001 0.000 0.219 105 A C 2.085 179.508 177.584 -0.270 0.000 1.163 105 A CA 1.383 53.292 52.037 -0.212 0.000 0.646 105 A CB -0.288 18.553 19.000 -0.264 0.000 0.806 105 A HN 0.490 nan 8.150 nan 0.000 0.448 106 R N -1.015 119.268 120.500 -0.362 0.000 2.359 106 R HA 0.167 4.507 4.340 0.001 0.000 0.231 106 R C -0.244 175.952 176.300 -0.173 0.000 0.913 106 R CA 0.148 56.047 56.100 -0.334 0.000 1.075 106 R CB 0.003 29.966 30.300 -0.561 0.000 1.087 106 R HN 0.619 nan 8.270 nan 0.000 0.515 107 Q N 0.463 120.191 119.800 -0.119 0.000 2.475 107 Q HA -0.189 4.151 4.340 0.001 0.000 0.280 107 Q C -0.620 175.365 176.000 -0.025 0.000 1.234 107 Q CA 0.391 56.159 55.803 -0.058 0.000 0.873 107 Q CB -1.115 27.592 28.738 -0.051 0.000 1.256 107 Q HN 0.246 nan 8.270 nan 0.000 0.475 108 I N 1.663 122.224 120.570 -0.014 0.000 2.533 108 I HA -0.014 4.157 4.170 0.001 0.000 0.284 108 I C 1.362 177.514 176.117 0.057 0.000 1.109 108 I CA 0.555 61.878 61.300 0.038 0.000 1.412 108 I CB 0.738 38.786 38.000 0.080 0.000 1.396 108 I HN 0.287 nan 8.210 nan 0.000 0.543 109 D N 2.182 122.619 120.400 0.062 0.000 2.449 109 D HA 0.032 4.672 4.640 0.001 0.000 0.210 109 D C 0.068 176.420 176.300 0.085 0.000 1.094 109 D CA 0.101 54.139 54.000 0.063 0.000 0.846 109 D CB 0.437 41.262 40.800 0.043 0.000 1.003 109 D HN 0.358 nan 8.370 nan 0.000 0.504 110 T N 0.716 115.334 114.554 0.107 0.000 2.928 110 T HA 0.447 4.798 4.350 0.001 0.000 0.296 110 T C -1.447 173.347 174.700 0.156 0.000 1.000 110 T CA -0.646 61.532 62.100 0.129 0.000 0.989 110 T CB 1.946 70.894 68.868 0.133 0.000 1.005 110 T HN 0.026 nan 8.240 nan 0.000 0.442 111 L N 3.788 125.106 121.223 0.159 0.000 2.280 111 L HA 0.573 4.914 4.340 0.001 0.000 0.287 111 L C -0.183 176.756 176.870 0.115 0.000 1.023 111 L CA 0.063 54.995 54.840 0.153 0.000 0.819 111 L CB 1.151 43.324 42.059 0.189 0.000 1.212 111 L HN 0.616 nan 8.230 nan 0.000 0.420 112 T N 4.656 119.247 114.554 0.061 0.000 2.733 112 T HA 0.485 4.836 4.350 0.001 0.000 0.294 112 T C -0.247 174.349 174.700 -0.173 0.000 0.956 112 T CA -0.349 61.697 62.100 -0.090 0.000 0.987 112 T CB 1.000 69.708 68.868 -0.266 0.000 0.920 112 T HN 0.312 nan 8.240 nan 0.000 0.470 113 V N 4.827 124.659 119.914 -0.136 0.000 2.394 113 V HA 0.683 4.803 4.120 0.001 0.000 0.282 113 V C 0.627 176.550 176.094 -0.285 0.000 1.031 113 V CA -0.646 61.582 62.300 -0.120 0.000 0.881 113 V CB 1.415 33.284 31.823 0.077 0.000 0.982 113 V HN 1.113 nan 8.190 nan 0.000 0.451 114 T N 1.142 115.507 114.554 -0.314 0.000 2.901 114 T HA 0.931 5.282 4.350 0.001 0.000 0.293 114 T C 0.052 174.515 174.700 -0.396 0.000 1.084 114 T CA 0.035 61.891 62.100 -0.406 0.000 1.008 114 T CB 1.923 70.539 68.868 -0.422 0.000 1.170 114 T HN 1.877 nan 8.240 nan 0.000 0.509 115 G N 0.352 108.810 108.800 -0.571 0.000 2.548 115 G HA2 0.162 4.123 3.960 0.001 0.000 0.208 115 G HA3 0.162 4.123 3.960 0.001 0.000 0.208 115 G C -1.630 172.828 174.900 -0.737 0.000 1.308 115 G CA -0.327 44.276 45.100 -0.829 0.000 0.924 115 G HN 1.021 nan 8.290 nan 0.000 0.540 119 H N 0.841 119.588 119.070 -0.538 0.000 2.539 119 H HA 0.496 5.053 4.556 0.001 0.000 0.269 119 H C 0.540 175.537 175.328 -0.553 0.000 0.980 119 H CA 0.196 55.524 56.048 -1.201 0.000 1.152 119 H CB 0.312 29.368 29.762 -1.176 0.000 1.407 119 H HN 0.324 nan 8.280 nan 0.000 0.564 123 A N 0.907 123.667 122.820 -0.100 0.000 1.902 123 A HA -0.139 4.182 4.320 0.001 0.000 0.217 123 A C 2.167 179.704 177.584 -0.079 0.000 1.181 123 A CA 2.718 54.705 52.037 -0.084 0.000 0.623 123 A CB -0.609 18.380 19.000 -0.017 0.000 0.818 123 A HN 0.222 nan 8.150 nan 0.000 0.443 124 S N -0.995 114.657 115.700 -0.080 0.000 2.356 124 S HA -0.151 4.320 4.470 0.001 0.000 0.223 124 S C 2.086 176.663 174.600 -0.038 0.000 1.032 124 S CA 2.232 60.369 58.200 -0.105 0.000 1.005 124 S CB -0.607 62.541 63.200 -0.086 0.000 0.867 124 S HN 0.641 nan 8.310 nan 0.000 0.449 125 T N 2.332 116.932 114.554 0.076 0.000 2.746 125 T HA -0.002 4.348 4.350 0.001 0.000 0.267 125 T C 1.728 176.611 174.700 0.306 0.000 1.039 125 T CA 1.574 63.831 62.100 0.262 0.000 1.142 125 T CB -0.373 68.581 68.868 0.143 0.000 0.866 125 T HN 0.394 nan 8.240 nan 0.000 0.444 126 I N 1.338 122.002 120.570 0.157 0.000 2.252 126 I HA -0.166 4.004 4.170 0.001 0.000 0.245 126 I C 2.732 178.929 176.117 0.133 0.000 1.102 126 I CA 0.914 62.302 61.300 0.147 0.000 1.385 126 I CB -0.337 37.703 38.000 0.067 0.000 1.064 126 I HN 0.241 nan 8.210 nan 0.000 0.414 127 N N 0.440 119.163 118.700 0.038 0.000 2.120 127 N HA -0.199 4.542 4.740 0.001 0.000 0.188 127 N C 1.864 177.509 175.510 0.225 0.000 1.024 127 N CA 1.556 54.657 53.050 0.084 0.000 0.852 127 N CB -0.153 38.269 38.487 -0.109 0.000 1.003 127 N HN 0.498 nan 8.380 nan 0.000 0.424 128 H N 0.025 119.142 119.070 0.078 0.000 2.321 128 H HA -0.058 4.499 4.556 0.001 0.000 0.300 128 H C 2.065 177.265 175.328 -0.213 0.000 1.087 128 H CA 1.358 57.360 56.048 -0.075 0.000 1.319 128 H CB 0.084 29.765 29.762 -0.135 0.000 1.379 128 H HN 0.308 nan 8.280 nan 0.000 0.501 129 A N 0.482 123.277 122.820 -0.041 0.000 1.883 129 A HA -0.171 4.150 4.320 0.001 0.000 0.217 129 A C 2.623 180.220 177.584 0.022 0.000 1.186 129 A CA 1.753 53.751 52.037 -0.064 0.000 0.624 129 A CB -0.925 18.207 19.000 0.221 0.000 0.822 129 A HN 0.226 nan 8.150 nan 0.000 0.444 130 V N -0.386 119.586 119.914 0.096 0.000 2.287 130 V HA -0.302 3.818 4.120 0.001 0.000 0.248 130 V C 2.316 178.375 176.094 -0.059 0.000 1.053 130 V CA 2.517 64.836 62.300 0.033 0.000 1.027 130 V CB -1.109 30.766 31.823 0.087 0.000 0.646 130 V HN 0.751 nan 8.190 nan 0.000 0.447 131 H N -0.631 118.468 119.070 0.049 0.000 2.524 131 H HA 0.002 4.559 4.556 0.001 0.000 0.282 131 H C 2.072 177.389 175.328 -0.019 0.000 1.016 131 H CA 1.211 57.275 56.048 0.028 0.000 1.270 131 H CB 0.048 29.843 29.762 0.056 0.000 1.394 131 H HN 0.353 nan 8.280 nan 0.000 0.568 132 S N -0.802 114.910 115.700 0.019 0.000 2.597 132 S HA 0.233 4.703 4.470 0.001 0.000 0.224 132 S C 1.544 176.129 174.600 -0.023 0.000 0.955 132 S CA 0.479 58.655 58.200 -0.040 0.000 0.933 132 S CB 0.581 63.691 63.200 -0.150 0.000 0.788 132 S HN 0.749 nan 8.310 nan 0.000 0.488 133 G N 1.306 110.098 108.800 -0.014 0.000 2.175 133 G HA2 -0.215 3.746 3.960 0.001 0.000 0.244 133 G HA3 -0.215 3.746 3.960 0.001 0.000 0.244 133 G C 0.007 174.913 174.900 0.010 0.000 0.982 133 G CA -0.348 44.748 45.100 -0.007 0.000 0.641 133 G HN 0.445 nan 8.290 nan 0.000 0.527 134 L N 1.030 122.269 121.223 0.026 0.000 2.417 134 L HA 0.610 4.951 4.340 0.001 0.000 0.268 134 L C 1.208 178.116 176.870 0.063 0.000 1.158 134 L CA -0.103 54.774 54.840 0.061 0.000 0.819 134 L CB 1.058 43.181 42.059 0.106 0.000 1.112 134 L HN 0.343 nan 8.230 nan 0.000 0.458 135 A N 3.115 125.979 122.820 0.073 0.000 2.340 135 A HA 0.630 4.951 4.320 0.001 0.000 0.268 135 A C -0.470 177.181 177.584 0.112 0.000 1.100 135 A CA -0.356 51.728 52.037 0.078 0.000 0.803 135 A CB 0.753 19.797 19.000 0.075 0.000 1.043 135 A HN 0.422 nan 8.150 nan 0.000 0.488 136 V N 2.217 122.205 119.914 0.123 0.000 2.789 136 V HA 0.446 4.567 4.120 0.001 0.000 0.311 136 V C -0.319 175.869 176.094 0.156 0.000 1.073 136 V CA -0.603 61.786 62.300 0.149 0.000 0.921 136 V CB 1.818 33.741 31.823 0.166 0.000 1.009 136 V HN 1.032 nan 8.190 nan 0.000 0.426 137 E N 2.743 123.036 120.200 0.156 0.000 2.256 137 E HA 0.637 4.988 4.350 0.001 0.000 0.267 137 E C -1.705 174.991 176.600 0.160 0.000 0.892 137 E CA -0.625 55.870 56.400 0.157 0.000 0.775 137 E CB 3.082 32.870 29.700 0.148 0.000 1.207 137 E HN 0.534 nan 8.360 nan 0.000 0.420 138 F N 2.689 122.638 119.950 -0.002 0.000 2.562 138 F HA 0.371 4.899 4.527 0.001 0.000 0.319 138 F C -1.676 174.098 175.800 -0.043 0.000 1.154 138 F CA -0.761 57.222 58.000 -0.028 0.000 0.931 138 F CB 0.830 39.849 39.000 0.030 0.000 1.198 138 F HN 0.298 nan 8.300 nan 0.000 0.444 139 L N 7.135 127.949 121.223 -0.681 0.000 2.268 139 L HA 0.210 4.551 4.340 0.001 0.000 0.289 139 L C 0.759 177.199 176.870 -0.718 0.000 1.064 139 L CA -0.579 53.913 54.840 -0.579 0.000 0.824 139 L CB 0.712 42.457 42.059 -0.523 0.000 1.202 139 L HN 0.813 nan 8.230 nan 0.000 0.433 140 H N 0.282 119.175 119.070 -0.295 0.000 2.524 140 H HA -0.097 4.459 4.556 0.001 0.000 0.282 140 H C 0.824 176.189 175.328 0.062 0.000 1.016 140 H CA 0.940 56.953 56.048 -0.058 0.000 1.270 140 H CB -0.176 29.704 29.762 0.197 0.000 1.394 140 H HN 0.672 nan 8.280 nan 0.000 0.568 141 D N -0.158 120.106 120.400 -0.225 0.000 2.402 141 D HA 0.257 4.898 4.640 0.001 0.000 0.216 141 D C 1.029 177.219 176.300 -0.184 0.000 1.128 141 D CA 0.278 54.210 54.000 -0.113 0.000 0.833 141 D CB 0.034 40.767 40.800 -0.110 0.000 0.971 141 D HN 0.479 nan 8.370 nan 0.000 0.503 142 A N -0.045 122.615 122.820 -0.267 0.000 2.610 142 A HA 0.498 4.818 4.320 0.001 0.000 0.291 142 A C 0.497 177.857 177.584 -0.373 0.000 1.116 142 A CA 0.039 51.896 52.037 -0.301 0.000 0.963 142 A CB -0.049 18.747 19.000 -0.340 0.000 1.220 142 A HN 0.259 nan 8.150 nan 0.000 0.530 143 T N -4.316 110.084 114.554 -0.256 0.000 2.654 143 T HA 0.864 5.215 4.350 0.001 0.000 0.289 143 T C -0.014 174.738 174.700 0.087 0.000 1.062 143 T CA -0.378 61.624 62.100 -0.163 0.000 1.041 143 T CB 1.574 70.340 68.868 -0.171 0.000 1.417 143 T HN 1.595 nan 8.240 nan 0.000 0.510 144 G N -0.635 108.303 108.800 0.230 0.000 2.316 144 G HA2 0.530 4.490 3.960 0.001 0.000 0.296 144 G HA3 0.530 4.490 3.960 0.001 0.000 0.296 144 G C -1.458 173.527 174.900 0.142 0.000 1.399 144 G CA -0.479 44.654 45.100 0.054 0.000 0.833 144 G HN 0.889 nan 8.290 nan 0.000 0.565 145 S N -1.950 113.802 115.700 0.086 0.000 2.740 145 S HA 0.893 5.364 4.470 0.001 0.000 0.300 145 S C -0.270 174.345 174.600 0.025 0.000 1.147 145 S CA -0.132 58.160 58.200 0.153 0.000 0.871 145 S CB 1.718 65.034 63.200 0.194 0.000 1.173 145 S HN 1.895 nan 8.310 nan 0.000 0.510 146 V N -0.848 119.036 119.914 -0.049 0.000 3.102 146 V HA 0.829 4.950 4.120 0.001 0.000 0.312 146 V C -2.981 172.939 176.094 -0.288 0.000 1.135 146 V CA -2.737 59.500 62.300 -0.105 0.000 1.022 146 V CB 1.662 33.472 31.823 -0.022 0.000 1.056 146 V HN 0.703 nan 8.190 nan 0.000 0.436 147 P HA 0.437 nan 4.420 nan 0.000 0.277 147 P C -1.928 175.359 177.300 -0.022 0.000 1.240 147 P CA 0.060 63.094 63.100 -0.109 0.000 0.798 147 P CB 0.702 32.406 31.700 0.006 0.000 0.979 148 Y N -0.498 119.822 120.300 0.034 0.000 2.477 148 Y HA 0.493 5.045 4.550 0.003 0.000 0.347 148 Y C 0.343 176.297 175.900 0.089 0.000 0.981 148 Y CA -1.143 56.984 58.100 0.045 0.000 1.033 148 Y CB 2.164 40.632 38.460 0.015 0.000 1.245 148 Y HN 0.404 nan 8.280 nan 0.000 0.455 149 E N 2.775 123.125 120.200 0.250 0.000 2.263 149 E HA 0.498 4.848 4.350 0.001 0.000 0.268 149 E C -1.518 175.146 176.600 0.107 0.000 0.884 149 E CA -0.560 55.957 56.400 0.194 0.000 0.766 149 E CB 1.362 31.163 29.700 0.168 0.000 1.196 149 E HN 0.827 nan 8.360 nan 0.000 0.416 150 N N 0.617 119.368 118.700 0.085 0.000 3.344 150 N HA 0.118 4.859 4.740 0.001 0.000 0.296 150 N C 0.305 175.838 175.510 0.039 0.000 1.571 150 N CA -0.106 52.963 53.050 0.032 0.000 0.844 150 N CB 0.281 38.753 38.487 -0.025 0.000 1.718 150 N HN 0.243 nan 8.380 nan 0.000 0.589 151 S N -1.941 113.769 115.700 0.018 0.000 2.442 151 S HA -0.038 4.433 4.470 0.001 0.000 0.236 151 S C 1.535 176.146 174.600 0.018 0.000 1.007 151 S CA 0.787 58.998 58.200 0.020 0.000 0.965 151 S CB -0.866 62.339 63.200 0.009 0.000 0.773 151 S HN 0.806 nan 8.310 nan 0.000 0.504 152 A N 0.982 123.808 122.820 0.011 0.000 2.208 152 A HA 0.599 4.919 4.320 0.001 0.000 0.209 152 A C 1.305 178.882 177.584 -0.011 0.000 1.161 152 A CA 0.567 52.604 52.037 0.000 0.000 0.782 152 A CB -0.704 18.294 19.000 -0.003 0.000 0.816 152 A HN 1.377 nan 8.150 nan 0.000 0.477 153 G N -1.435 107.374 108.800 0.016 0.000 2.293 153 G HA2 0.358 4.319 3.960 0.001 0.000 0.282 153 G HA3 0.358 4.319 3.960 0.001 0.000 0.282 153 G C -0.657 174.294 174.900 0.085 0.000 1.299 153 G CA -0.412 44.682 45.100 -0.010 0.000 1.018 153 G HN 1.309 nan 8.290 nan 0.000 0.478 154 F N -1.125 118.847 119.950 0.037 0.000 2.576 154 F HA 0.975 5.502 4.527 0.000 0.000 0.313 154 F C -0.135 175.689 175.800 0.039 0.000 1.078 154 F CA -1.067 56.962 58.000 0.047 0.000 0.921 154 F CB 1.971 40.991 39.000 0.034 0.000 1.232 154 F HN 1.603 nan 8.300 nan 0.000 0.459 155 A N 1.900 124.848 122.820 0.213 0.000 2.488 155 A HA 0.686 5.007 4.320 0.001 0.000 0.298 155 A C -0.510 177.141 177.584 0.111 0.000 1.044 155 A CA -0.336 51.770 52.037 0.114 0.000 0.693 155 A CB 1.046 20.056 19.000 0.016 0.000 1.272 155 A HN 1.374 nan 8.150 nan 0.000 0.402 156 S N 1.371 117.125 115.700 0.091 0.000 2.600 156 S HA 0.515 4.985 4.470 0.001 0.000 0.265 156 S C 1.399 175.974 174.600 -0.043 0.000 1.325 156 S CA 0.133 58.351 58.200 0.029 0.000 1.002 156 S CB 1.179 64.391 63.200 0.020 0.000 0.921 156 S HN 1.984 nan 8.310 nan 0.000 0.554 157 A N 0.812 123.605 122.820 -0.046 0.000 1.902 157 A HA -0.113 4.208 4.320 0.001 0.000 0.217 157 A C 2.184 179.772 177.584 0.007 0.000 1.181 157 A CA 1.582 53.604 52.037 -0.026 0.000 0.623 157 A CB -1.091 17.936 19.000 0.044 0.000 0.818 157 A HN 0.953 nan 8.150 nan 0.000 0.443 158 E N 0.335 120.449 120.200 -0.143 0.000 2.058 158 E HA -0.227 4.124 4.350 0.001 0.000 0.194 158 E C 1.872 178.366 176.600 -0.177 0.000 0.997 158 E CA 1.738 57.860 56.400 -0.464 0.000 0.801 158 E CB -0.254 29.038 29.700 -0.679 0.000 0.746 158 E HN 0.759 nan 8.360 nan 0.000 0.450 159 E N 0.133 120.278 120.200 -0.091 0.000 2.051 159 E HA -0.149 4.201 4.350 0.001 0.000 0.192 159 E C 2.384 179.005 176.600 0.035 0.000 0.991 159 E CA 1.181 57.564 56.400 -0.028 0.000 0.799 159 E CB -0.106 29.584 29.700 -0.016 0.000 0.748 159 E HN 0.320 nan 8.360 nan 0.000 0.449 160 I N 0.260 120.854 120.570 0.040 0.000 2.179 160 I HA -0.284 3.887 4.170 0.001 0.000 0.242 160 I C 2.564 178.831 176.117 0.251 0.000 1.088 160 I CA 1.454 62.814 61.300 0.101 0.000 1.357 160 I CB -0.283 37.629 38.000 -0.147 0.000 1.051 160 I HN 0.161 nan 8.210 nan 0.000 0.409 161 H N 0.943 120.098 119.070 0.141 0.000 2.357 161 H HA -0.168 4.389 4.556 0.001 0.000 0.301 161 H C 2.379 177.848 175.328 0.235 0.000 1.082 161 H CA 1.853 58.048 56.048 0.244 0.000 1.342 161 H CB 0.016 29.977 29.762 0.332 0.000 1.389 161 H HN 0.087 nan 8.280 nan 0.000 0.511 162 R N -0.218 120.383 120.500 0.168 0.000 2.066 162 R HA -0.095 4.246 4.340 0.001 0.000 0.232 162 R C 2.120 178.433 176.300 0.021 0.000 1.131 162 R CA 1.567 57.705 56.100 0.064 0.000 0.955 162 R CB -0.465 29.856 30.300 0.035 0.000 0.851 162 R HN 0.255 nan 8.270 nan 0.000 0.432 163 V N 0.713 120.650 119.914 0.039 0.000 2.287 163 V HA -0.246 3.874 4.120 0.001 0.000 0.248 163 V C 2.060 178.100 176.094 -0.089 0.000 1.053 163 V CA 1.934 64.218 62.300 -0.028 0.000 1.027 163 V CB -0.543 31.259 31.823 -0.035 0.000 0.646 163 V HN 0.280 nan 8.190 nan 0.000 0.447 164 F N 0.411 120.307 119.950 -0.091 0.000 2.186 164 F HA -0.135 4.392 4.527 0.001 0.000 0.299 164 F C 2.652 178.305 175.800 -0.244 0.000 1.090 164 F CA 1.700 59.605 58.000 -0.157 0.000 1.307 164 F CB -0.507 38.407 39.000 -0.144 0.000 1.019 164 F HN 0.052 nan 8.300 nan 0.000 0.489 165 S N -0.284 115.365 115.700 -0.086 0.000 2.356 165 S HA -0.152 4.319 4.470 0.001 0.000 0.223 165 S C 2.292 176.865 174.600 -0.045 0.000 1.032 165 S CA 1.342 59.484 58.200 -0.097 0.000 1.005 165 S CB -0.577 62.596 63.200 -0.044 0.000 0.867 165 S HN 0.131 nan 8.310 nan 0.000 0.449 166 V N 1.427 121.316 119.914 -0.042 0.000 2.307 166 V HA -0.116 4.005 4.120 0.001 0.000 0.245 166 V C 2.310 178.385 176.094 -0.031 0.000 1.045 166 V CA 1.350 63.633 62.300 -0.028 0.000 1.024 166 V CB -0.719 31.085 31.823 -0.031 0.000 0.651 166 V HN 0.331 nan 8.190 nan 0.000 0.449 167 V N -0.280 119.588 119.914 -0.076 0.000 2.407 167 V HA -0.233 3.887 4.120 0.001 0.000 0.248 167 V C 2.294 178.428 176.094 0.066 0.000 1.055 167 V CA 1.777 64.049 62.300 -0.047 0.000 1.049 167 V CB -0.497 31.216 31.823 -0.184 0.000 0.662 167 V HN 0.436 nan 8.190 nan 0.000 0.455 168 L N -0.428 120.794 121.223 -0.001 0.000 2.046 168 L HA -0.218 4.122 4.340 0.001 0.000 0.208 168 L C 2.639 179.577 176.870 0.112 0.000 1.077 168 L CA 1.660 56.549 54.840 0.082 0.000 0.747 168 L CB -0.516 41.451 42.059 -0.154 0.000 0.896 168 L HN 0.345 nan 8.230 nan 0.000 0.432 169 Q N 0.193 120.030 119.800 0.063 0.000 2.170 169 Q HA -0.183 4.158 4.340 0.001 0.000 0.203 169 Q C 2.269 178.294 176.000 0.041 0.000 0.976 169 Q CA 1.909 57.752 55.803 0.068 0.000 0.858 169 Q CB -0.210 28.566 28.738 0.064 0.000 0.907 169 Q HN 0.533 nan 8.270 nan 0.000 0.433 170 S N -1.555 114.164 115.700 0.032 0.000 2.474 170 S HA -0.055 4.416 4.470 0.001 0.000 0.235 170 S C 1.724 176.290 174.600 -0.057 0.000 0.997 170 S CA 1.105 59.305 58.200 0.000 0.000 0.949 170 S CB 0.123 63.325 63.200 0.003 0.000 0.766 170 S HN 0.385 nan 8.310 nan 0.000 0.517 171 R N -1.415 119.028 120.500 -0.095 0.000 2.554 171 R HA 0.371 4.711 4.340 0.001 0.000 0.121 171 R C 0.582 176.622 176.300 -0.433 0.000 0.888 171 R CA 0.284 56.177 56.100 -0.345 0.000 2.274 171 R CB -0.752 29.140 30.300 -0.679 0.000 1.574 171 R HN 0.366 nan 8.270 nan 0.000 0.511 172 F N 0.234 120.168 119.950 -0.026 0.000 2.622 172 F HA 0.664 5.192 4.527 0.001 0.000 0.288 172 F C 0.706 176.510 175.800 0.006 0.000 1.120 172 F CA 0.522 58.509 58.000 -0.021 0.000 1.423 172 F CB 0.804 39.791 39.000 -0.022 0.000 1.127 172 F HN 0.099 nan 8.300 nan 0.000 0.588 173 A N -0.213 122.716 122.820 0.181 0.000 2.587 173 A HA 0.797 5.118 4.320 0.001 0.000 0.293 173 A C -1.237 176.431 177.584 0.141 0.000 1.087 173 A CA -0.544 51.590 52.037 0.162 0.000 0.692 173 A CB 0.435 19.551 19.000 0.193 0.000 1.291 173 A HN 0.050 nan 8.150 nan 0.000 0.407 174 A N 0.810 123.720 122.820 0.149 0.000 2.350 174 A HA 0.550 4.871 4.320 0.001 0.000 0.293 174 A C -0.256 177.449 177.584 0.201 0.000 1.231 174 A CA -0.188 51.940 52.037 0.151 0.000 0.883 174 A CB -0.493 18.591 19.000 0.140 0.000 1.133 174 A HN 1.209 nan 8.150 nan 0.000 0.533 175 V N 2.557 122.603 119.914 0.220 0.000 2.406 175 V HA 0.638 4.759 4.120 0.001 0.000 0.272 175 V C 0.595 176.861 176.094 0.288 0.000 1.043 175 V CA 0.544 63.031 62.300 0.312 0.000 0.915 175 V CB 0.549 32.571 31.823 0.331 0.000 0.988 175 V HN 1.178 nan 8.190 nan 0.000 0.466 176 A N 3.853 126.823 122.820 0.249 0.000 2.593 176 A HA 0.866 5.186 4.320 0.001 0.000 0.290 176 A C -0.133 177.380 177.584 -0.117 0.000 1.126 176 A CA -0.280 51.860 52.037 0.172 0.000 0.695 176 A CB 1.760 20.852 19.000 0.153 0.000 1.290 176 A HN 0.931 nan 8.150 nan 0.000 0.414 177 S N -0.400 115.217 115.700 -0.137 0.000 2.614 177 S HA 0.367 4.838 4.470 0.001 0.000 0.265 177 S C 0.974 175.500 174.600 -0.124 0.000 1.303 177 S CA 0.598 58.595 58.200 -0.338 0.000 1.000 177 S CB 0.728 63.876 63.200 -0.087 0.000 0.935 177 S HN 0.752 nan 8.310 nan 0.000 0.551 178 T N 1.435 115.905 114.554 -0.140 0.000 2.720 178 T HA -0.120 4.231 4.350 0.001 0.000 0.268 178 T C 1.122 175.881 174.700 0.099 0.000 1.037 178 T CA 1.868 63.964 62.100 -0.007 0.000 1.144 178 T CB -0.673 68.161 68.868 -0.057 0.000 0.864 178 T HN 0.674 nan 8.240 nan 0.000 0.444 179 D N 1.057 121.484 120.400 0.045 0.000 2.123 179 D HA -0.081 4.560 4.640 0.001 0.000 0.196 179 D C 2.210 178.547 176.300 0.061 0.000 0.992 179 D CA 1.043 55.074 54.000 0.052 0.000 0.833 179 D CB -0.268 40.551 40.800 0.032 0.000 0.954 179 D HN 0.535 nan 8.370 nan 0.000 0.455 180 E N -0.499 119.745 120.200 0.073 0.000 2.110 180 E HA -0.171 4.179 4.350 0.001 0.000 0.193 180 E C 1.894 178.556 176.600 0.103 0.000 0.988 180 E CA 0.616 57.063 56.400 0.079 0.000 0.804 180 E CB -0.125 29.631 29.700 0.094 0.000 0.745 180 E HN 0.346 nan 8.360 nan 0.000 0.458 181 W N 1.398 122.680 121.300 -0.030 0.000 2.379 181 W HA -0.113 4.548 4.660 0.002 0.000 0.307 181 W C 1.774 178.282 176.519 -0.019 0.000 1.200 181 W CA 1.239 58.569 57.345 -0.025 0.000 1.297 181 W CB -0.256 29.177 29.460 -0.045 0.000 1.140 181 W HN -0.068 nan 8.180 nan 0.000 0.507 182 I N 0.777 121.356 120.570 0.015 0.000 2.208 182 I HA -0.368 3.803 4.170 0.001 0.000 0.245 182 I C 2.573 178.562 176.117 -0.214 0.000 1.097 182 I CA 1.667 62.870 61.300 -0.162 0.000 1.363 182 I CB -1.103 36.904 38.000 0.012 0.000 1.051 182 I HN 0.092 nan 8.210 nan 0.000 0.413 183 A N 0.633 123.384 122.820 -0.114 0.000 1.902 183 A HA -0.157 4.164 4.320 0.001 0.000 0.217 183 A C 2.535 180.036 177.584 -0.138 0.000 1.181 183 A CA 1.850 53.828 52.037 -0.097 0.000 0.623 183 A CB -0.788 18.186 19.000 -0.042 0.000 0.818 183 A HN 0.447 nan 8.150 nan 0.000 0.443 184 A N -0.685 122.030 122.820 -0.174 0.000 1.930 184 A HA 0.043 4.364 4.320 0.001 0.000 0.217 184 A C 2.217 179.638 177.584 -0.271 0.000 1.175 184 A CA 1.685 53.613 52.037 -0.182 0.000 0.627 184 A CB -0.789 18.128 19.000 -0.139 0.000 0.815 184 A HN 0.358 nan 8.150 nan 0.000 0.443 185 V N -0.127 119.504 119.914 -0.471 0.000 2.307 185 V HA -0.296 3.825 4.120 0.001 0.000 0.245 185 V C 2.622 178.556 176.094 -0.266 0.000 1.045 185 V CA 2.223 64.239 62.300 -0.473 0.000 1.024 185 V CB -0.856 30.488 31.823 -0.799 0.000 0.651 185 V HN 0.638 nan 8.190 nan 0.000 0.449 186 Q N -0.004 119.661 119.800 -0.225 0.000 2.124 186 Q HA -0.107 4.234 4.340 0.001 0.000 0.202 186 Q C 2.190 178.129 176.000 -0.102 0.000 0.977 186 Q CA 1.554 57.275 55.803 -0.136 0.000 0.850 186 Q CB -0.400 28.273 28.738 -0.108 0.000 0.901 186 Q HN 0.698 nan 8.270 nan 0.000 0.429 187 G N -0.590 108.148 108.800 -0.104 0.000 2.985 187 G HA2 0.175 4.136 3.960 0.001 0.000 0.209 187 G HA3 0.175 4.136 3.960 0.001 0.000 0.209 187 G C 0.829 175.688 174.900 -0.067 0.000 1.165 187 G CA 0.218 45.274 45.100 -0.073 0.000 0.776 187 G HN 0.450 nan 8.290 nan 0.000 0.541 188 G N 0.481 109.229 108.800 -0.087 0.000 2.305 188 G HA2 -0.159 3.801 3.960 0.001 0.000 0.287 188 G HA3 -0.159 3.801 3.960 0.001 0.000 0.287 188 G C 0.399 175.269 174.900 -0.051 0.000 1.036 188 G CA 0.919 45.977 45.100 -0.069 0.000 0.887 188 G HN 1.309 nan 8.290 nan 0.000 0.505 189 T N -2.075 112.444 114.554 -0.057 0.000 2.932 189 T HA 0.820 5.171 4.350 0.001 0.000 0.289 189 T C -2.297 172.393 174.700 -0.017 0.000 1.039 189 T CA -1.722 60.359 62.100 -0.030 0.000 1.024 189 T CB 3.495 72.348 68.868 -0.025 0.000 1.090 189 T HN 0.082 nan 8.240 nan 0.000 0.496 190 P HA 0.469 nan 4.420 nan 0.000 0.277 190 P C -0.772 176.557 177.300 0.048 0.000 1.271 190 P CA -0.762 62.359 63.100 0.036 0.000 0.795 190 P CB 0.779 32.501 31.700 0.037 0.000 1.101 191 L N -0.087 121.185 121.223 0.081 0.000 2.334 191 L HA 0.596 4.936 4.340 0.001 0.000 0.272 191 L C 0.669 177.588 176.870 0.081 0.000 1.020 191 L CA -1.281 53.615 54.840 0.094 0.000 0.812 191 L CB 1.366 43.513 42.059 0.147 0.000 1.264 191 L HN 0.360 nan 8.230 nan 0.000 0.439 192 A N 2.431 125.296 122.820 0.075 0.000 2.440 192 A HA 0.459 4.780 4.320 0.001 0.000 0.251 192 A C -0.188 177.437 177.584 0.068 0.000 1.089 192 A CA -0.088 51.986 52.037 0.062 0.000 0.779 192 A CB 0.073 19.105 19.000 0.054 0.000 1.022 192 A HN 0.745 nan 8.150 nan 0.000 0.492 193 R N 1.491 122.022 120.500 0.051 0.000 2.589 193 R HA 0.534 4.874 4.340 0.001 0.000 0.293 193 R C 0.723 177.040 176.300 0.027 0.000 0.963 193 R CA -0.119 56.007 56.100 0.044 0.000 0.905 193 R CB 1.982 32.300 30.300 0.031 0.000 1.144 193 R HN 0.842 nan 8.270 nan 0.000 0.459 194 G N 0.724 109.539 108.800 0.025 0.000 2.510 194 G HA2 0.304 4.264 3.960 0.001 0.000 0.280 194 G HA3 0.304 4.264 3.960 0.001 0.000 0.280 194 G C -0.668 174.230 174.900 -0.004 0.000 1.386 194 G CA -0.552 44.556 45.100 0.013 0.000 1.047 194 G HN 0.773 nan 8.290 nan 0.000 0.527 195 N N -2.850 115.849 118.700 -0.003 0.000 2.591 195 N HA 0.276 5.016 4.740 0.001 0.000 0.263 195 N C 0.470 175.988 175.510 0.014 0.000 1.308 195 N CA -0.833 52.212 53.050 -0.008 0.000 0.837 195 N CB 1.349 39.839 38.487 0.005 0.000 1.548 195 N HN 0.248 nan 8.380 nan 0.000 0.493 196 I N -0.508 120.067 120.570 0.009 0.000 2.179 196 I HA -0.235 3.936 4.170 0.001 0.000 0.242 196 I C 1.562 177.744 176.117 0.109 0.000 1.088 196 I CA 1.158 62.473 61.300 0.025 0.000 1.357 196 I CB -0.341 37.649 38.000 -0.017 0.000 1.051 196 I HN 0.576 nan 8.210 nan 0.000 0.409 197 Y N 1.780 122.059 120.300 -0.035 0.000 2.145 197 Y HA -0.232 4.318 4.550 0.001 0.000 0.286 197 Y C 2.562 178.449 175.900 -0.021 0.000 1.145 197 Y CA 1.062 59.147 58.100 -0.026 0.000 1.148 197 Y CB -0.855 37.590 38.460 -0.025 0.000 0.981 197 Y HN 0.133 nan 8.280 nan 0.000 0.507 198 A N -1.008 121.842 122.820 0.050 0.000 1.908 198 A HA -0.183 4.138 4.320 0.001 0.000 0.218 198 A C 2.563 180.143 177.584 -0.007 0.000 1.181 198 A CA 2.065 54.075 52.037 -0.044 0.000 0.627 198 A CB -1.052 17.924 19.000 -0.040 0.000 0.818 198 A HN 0.455 nan 8.150 nan 0.000 0.445 199 S N -0.261 115.454 115.700 0.024 0.000 2.368 199 S HA -0.161 4.310 4.470 0.001 0.000 0.224 199 S C 2.039 176.654 174.600 0.025 0.000 1.029 199 S CA 1.165 59.375 58.200 0.017 0.000 0.988 199 S CB -0.482 62.728 63.200 0.016 0.000 0.838 199 S HN 0.792 nan 8.310 nan 0.000 0.462 200 N N 0.578 119.312 118.700 0.057 0.000 2.142 200 N HA -0.128 4.613 4.740 0.001 0.000 0.186 200 N C 1.771 177.314 175.510 0.055 0.000 1.023 200 N CA 0.786 53.874 53.050 0.062 0.000 0.852 200 N CB -0.072 38.471 38.487 0.094 0.000 0.998 200 N HN 0.326 nan 8.380 nan 0.000 0.424 201 Q N 1.219 121.050 119.800 0.052 0.000 2.062 201 Q HA -0.218 4.123 4.340 0.001 0.000 0.209 201 Q C 2.008 177.999 176.000 -0.014 0.000 0.996 201 Q CA 1.499 57.297 55.803 -0.008 0.000 0.859 201 Q CB -0.394 28.277 28.738 -0.112 0.000 0.920 201 Q HN 0.433 nan 8.270 nan 0.000 0.415 202 K N -0.090 120.300 120.400 -0.018 0.000 2.097 202 K HA -0.109 4.212 4.320 0.001 0.000 0.206 202 K C 1.978 178.574 176.600 -0.006 0.000 1.049 202 K CA 1.124 57.401 56.287 -0.015 0.000 0.933 202 K CB -0.056 32.435 32.500 -0.015 0.000 0.717 202 K HN 0.167 nan 8.250 nan 0.000 0.442 203 A N 1.150 123.970 122.820 -0.000 0.000 1.930 203 A HA -0.105 4.216 4.320 0.001 0.000 0.217 203 A C 2.015 179.600 177.584 0.002 0.000 1.175 203 A CA 1.151 53.188 52.037 0.001 0.000 0.627 203 A CB -0.353 18.647 19.000 0.001 0.000 0.815 203 A HN 0.295 nan 8.150 nan 0.000 0.443 204 R N -0.404 120.100 120.500 0.007 0.000 2.152 204 R HA -0.037 4.303 4.340 0.001 0.000 0.232 204 R C 2.249 178.551 176.300 0.003 0.000 1.117 204 R CA 0.966 57.071 56.100 0.009 0.000 0.981 204 R CB -0.407 29.904 30.300 0.019 0.000 0.870 204 R HN 0.499 nan 8.270 nan 0.000 0.451 205 A N 1.099 123.919 122.820 -0.001 0.000 2.125 205 A HA -0.151 4.169 4.320 0.001 0.000 0.219 205 A C 1.805 179.387 177.584 -0.003 0.000 1.156 205 A CA 0.995 53.030 52.037 -0.004 0.000 0.671 205 A CB -0.326 18.668 19.000 -0.010 0.000 0.794 205 A HN 0.231 nan 8.150 nan 0.000 0.459 206 R N -0.919 119.579 120.500 -0.002 0.000 2.193 206 R HA -0.082 4.259 4.340 0.001 0.000 0.229 206 R C 2.261 178.560 176.300 -0.001 0.000 1.110 206 R CA 1.114 57.213 56.100 -0.002 0.000 0.988 206 R CB -0.254 30.045 30.300 -0.002 0.000 0.871 206 R HN 0.574 nan 8.270 nan 0.000 0.458 207 R N 0.941 121.440 120.500 -0.000 0.000 2.120 207 R HA -0.101 4.240 4.340 0.001 0.000 0.234 207 R C 0.711 177.011 176.300 -0.000 0.000 1.123 207 R CA 1.160 57.260 56.100 0.000 0.000 0.975 207 R CB -0.037 30.264 30.300 0.001 0.000 0.866 207 R HN 0.197 nan 8.270 nan 0.000 0.446 208 A N 0.148 122.968 122.820 -0.001 0.000 2.869 208 A HA -0.176 4.145 4.320 0.001 0.000 0.280 208 A C 0.413 177.997 177.584 -0.001 0.000 1.458 208 A CA 1.111 53.147 52.037 -0.001 0.000 0.776 208 A CB -2.450 16.549 19.000 -0.001 0.000 1.028 208 A HN 0.501 nan 8.150 nan 0.000 0.547 209 T N 0.000 114.554 114.554 -0.000 0.000 3.816 209 T HA 0.000 4.351 4.350 0.001 0.000 0.228 209 T CA 0.000 62.100 62.100 0.000 0.000 1.349 209 T CB 0.000 68.869 68.868 0.001 0.000 0.612 209 T HN 0.000 nan 8.240 nan 0.000 0.658