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 1khz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKPDNLPVT FGKNDVEIIA RETLYRGFFS LDLYRFRHRL FNGQMSHEVR DATA SEQUENCE REIFERGHAA VLLPFDPVRD EVVLIEQIRI AAYDTSETPW LLEMVAGMIE DATA SEQUENCE EGESVEDVAR REAIEEAGLI VKRTKPVLSF LASPGGTSER SSIMVGEVDA DATA SEQUENCE TTASXXXXLA DENEDIRVHV VSREQAYQWV EEGKIDNAAS VIALQWLQLH DATA SEQUENCE HQALKNEWA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 L N 1.743 122.970 121.223 0.007 0.000 2.417 2 L HA 0.473 4.814 4.340 0.002 0.000 0.268 2 L C 0.036 176.912 176.870 0.009 0.000 1.158 2 L CA -0.585 54.260 54.840 0.008 0.000 0.819 2 L CB 0.576 42.640 42.059 0.008 0.000 1.112 2 L HN 0.582 nan 8.230 nan 0.000 0.458 3 K N 1.811 122.217 120.400 0.010 0.000 2.126 3 K HA 0.374 4.695 4.320 0.002 0.000 0.257 3 K C -2.172 174.435 176.600 0.013 0.000 1.007 3 K CA -1.504 54.790 56.287 0.011 0.000 0.928 3 K CB 0.183 32.689 32.500 0.010 0.000 1.013 3 K HN 0.339 nan 8.250 nan 0.000 0.473 4 P HA 0.088 nan 4.420 nan 0.000 0.274 4 P C -0.998 176.312 177.300 0.017 0.000 1.237 4 P CA -0.386 62.725 63.100 0.018 0.000 0.793 4 P CB 0.452 32.165 31.700 0.022 0.000 0.977 5 D N 0.739 121.150 120.400 0.019 0.000 2.368 5 D HA 0.078 4.719 4.640 0.002 0.000 0.240 5 D C 0.186 176.497 176.300 0.018 0.000 1.169 5 D CA 0.327 54.337 54.000 0.018 0.000 0.906 5 D CB 0.169 40.980 40.800 0.019 0.000 1.187 5 D HN 0.234 nan 8.370 nan 0.000 0.435 6 N N 0.903 119.613 118.700 0.016 0.000 2.499 6 N HA 0.319 5.061 4.740 0.002 0.000 0.281 6 N C -0.455 175.065 175.510 0.017 0.000 1.098 6 N CA -0.196 52.862 53.050 0.014 0.000 0.979 6 N CB 1.112 39.606 38.487 0.011 0.000 1.121 6 N HN 0.245 nan 8.380 nan 0.000 0.466 7 L N 2.601 123.833 121.223 0.015 0.000 2.354 7 L HA 0.467 4.808 4.340 0.002 0.000 0.269 7 L C -1.103 175.774 176.870 0.012 0.000 1.005 7 L CA -1.362 53.489 54.840 0.019 0.000 0.819 7 L CB 2.260 44.335 42.059 0.026 0.000 1.311 7 L HN 0.404 nan 8.230 nan 0.000 0.423 8 P HA 0.033 nan 4.420 nan 0.000 0.240 8 P C 0.004 177.308 177.300 0.007 0.000 1.190 8 P CA 0.415 63.521 63.100 0.010 0.000 0.781 8 P CB 0.442 32.153 31.700 0.017 0.000 0.931 9 V N -3.756 116.168 119.914 0.016 0.000 3.234 9 V HA 0.434 4.555 4.120 0.002 0.000 0.317 9 V C 1.451 177.533 176.094 -0.020 0.000 1.147 9 V CA -0.416 61.898 62.300 0.022 0.000 1.037 9 V CB 0.508 32.374 31.823 0.072 0.000 1.148 9 V HN -0.274 nan 8.190 nan 0.000 0.455 10 T N 0.383 114.903 114.554 -0.055 0.000 2.770 10 T HA 0.189 4.540 4.350 0.002 0.000 0.263 10 T C 0.207 174.637 174.700 -0.450 0.000 1.039 10 T CA 1.768 63.681 62.100 -0.311 0.000 1.142 10 T CB -0.400 68.203 68.868 -0.442 0.000 0.868 10 T HN 0.478 nan 8.240 nan 0.000 0.435 11 F N 0.230 120.245 119.950 0.107 0.000 2.507 11 F HA 0.680 5.208 4.527 0.001 0.000 0.327 11 F C 0.859 176.683 175.800 0.040 0.000 1.068 11 F CA -1.512 56.520 58.000 0.053 0.000 0.965 11 F CB 1.144 40.152 39.000 0.015 0.000 1.192 11 F HN 0.044 nan 8.300 nan 0.000 0.476 12 G N 0.490 109.435 108.800 0.241 0.000 2.705 12 G HA2 0.286 4.248 3.960 0.002 0.000 0.299 12 G HA3 0.286 4.248 3.960 0.002 0.000 0.299 12 G C 0.428 175.390 174.900 0.103 0.000 1.315 12 G CA -0.681 44.498 45.100 0.133 0.000 1.045 12 G HN 0.670 nan 8.290 nan 0.000 0.517 13 K N -0.603 119.834 120.400 0.063 0.000 2.211 13 K HA -0.114 4.207 4.320 0.002 0.000 0.204 13 K C 1.633 178.254 176.600 0.035 0.000 1.047 13 K CA 1.475 57.785 56.287 0.038 0.000 0.935 13 K CB 0.009 32.523 32.500 0.023 0.000 0.728 13 K HN 0.356 nan 8.250 nan 0.000 0.452 14 N N 1.132 119.858 118.700 0.044 0.000 2.515 14 N HA -0.074 4.667 4.740 0.002 0.000 0.185 14 N C -0.012 175.517 175.510 0.032 0.000 1.109 14 N CA 0.743 53.815 53.050 0.035 0.000 0.903 14 N CB 0.253 38.762 38.487 0.038 0.000 0.969 14 N HN 0.238 nan 8.380 nan 0.000 0.450 15 D N 0.073 120.497 120.400 0.040 0.000 2.342 15 D HA 0.057 4.698 4.640 0.002 0.000 0.221 15 D C -0.077 176.196 176.300 -0.043 0.000 1.101 15 D CA 0.170 54.160 54.000 -0.017 0.000 0.837 15 D CB 0.944 41.733 40.800 -0.018 0.000 0.938 15 D HN -0.056 nan 8.370 nan 0.000 0.508 16 V N 0.418 120.342 119.914 0.016 0.000 2.876 16 V HA 0.339 4.460 4.120 0.002 0.000 0.312 16 V C -1.527 174.608 176.094 0.068 0.000 1.085 16 V CA -0.816 61.528 62.300 0.072 0.000 0.945 16 V CB 2.981 34.853 31.823 0.082 0.000 1.017 16 V HN -0.082 nan 8.190 nan 0.000 0.428 17 E N 6.006 126.271 120.200 0.108 0.000 2.185 17 E HA 0.405 4.756 4.350 0.002 0.000 0.261 17 E C -1.087 175.598 176.600 0.142 0.000 0.879 17 E CA -0.769 55.682 56.400 0.084 0.000 0.756 17 E CB 1.363 31.092 29.700 0.048 0.000 1.152 17 E HN 0.661 nan 8.360 nan 0.000 0.416 18 I N 7.304 127.930 120.570 0.093 0.000 2.329 18 I HA 0.043 4.214 4.170 0.002 0.000 0.295 18 I C 1.345 177.499 176.117 0.062 0.000 1.109 18 I CA 0.236 61.596 61.300 0.099 0.000 1.297 18 I CB -0.019 37.966 38.000 -0.025 0.000 1.433 18 I HN 0.806 nan 8.210 nan 0.000 0.509 19 I N 4.593 125.223 120.570 0.099 0.000 2.133 19 I HA -0.099 4.072 4.170 0.002 0.000 0.238 19 I C 1.162 177.291 176.117 0.020 0.000 1.074 19 I CA 1.114 62.444 61.300 0.050 0.000 1.342 19 I CB 0.093 38.125 38.000 0.052 0.000 1.053 19 I HN 0.699 nan 8.210 nan 0.000 0.404 20 A N 0.174 123.010 122.820 0.027 0.000 2.606 20 A HA 0.762 5.083 4.320 0.002 0.000 0.293 20 A C -0.903 176.660 177.584 -0.035 0.000 1.082 20 A CA -0.636 51.396 52.037 -0.009 0.000 0.685 20 A CB 1.400 20.406 19.000 0.009 0.000 1.284 20 A HN 0.112 nan 8.150 nan 0.000 0.408 21 R N 0.900 121.351 120.500 -0.082 0.000 2.513 21 R HA 0.531 4.872 4.340 0.002 0.000 0.301 21 R C -1.326 174.961 176.300 -0.022 0.000 0.968 21 R CA -0.489 55.542 56.100 -0.115 0.000 0.872 21 R CB 2.256 32.388 30.300 -0.280 0.000 1.177 21 R HN 0.872 nan 8.270 nan 0.000 0.444 22 E N 1.513 121.739 120.200 0.044 0.000 2.266 22 E HA 0.310 4.661 4.350 0.002 0.000 0.268 22 E C -0.981 175.666 176.600 0.078 0.000 0.879 22 E CA -0.994 55.435 56.400 0.049 0.000 0.762 22 E CB 2.097 31.830 29.700 0.055 0.000 1.199 22 E HN 0.177 nan 8.360 nan 0.000 0.422 23 T N 3.052 117.640 114.554 0.057 0.000 2.737 23 T HA 0.143 4.494 4.350 0.002 0.000 0.296 23 T C 1.071 175.824 174.700 0.089 0.000 0.922 23 T CA -0.192 61.951 62.100 0.072 0.000 1.079 23 T CB 0.279 69.166 68.868 0.031 0.000 0.892 23 T HN 0.418 nan 8.240 nan 0.000 0.514 24 L N 2.678 123.983 121.223 0.136 0.000 2.209 24 L HA 0.248 4.589 4.340 0.002 0.000 0.207 24 L C 0.168 177.170 176.870 0.220 0.000 1.094 24 L CA 0.631 55.564 54.840 0.155 0.000 0.790 24 L CB 0.117 42.274 42.059 0.164 0.000 0.932 24 L HN 0.628 nan 8.230 nan 0.000 0.447 25 Y N -0.303 120.048 120.300 0.084 0.000 2.390 25 Y HA 0.387 4.938 4.550 0.002 0.000 0.324 25 Y C -0.862 175.092 175.900 0.089 0.000 1.151 25 Y CA -1.160 56.990 58.100 0.083 0.000 1.053 25 Y CB 1.020 39.538 38.460 0.097 0.000 1.277 25 Y HN -0.190 nan 8.280 nan 0.000 0.432 26 R N 4.260 124.434 120.500 -0.543 0.000 2.343 26 R HA 0.740 5.082 4.340 0.002 0.000 0.320 26 R C -0.595 175.439 176.300 -0.445 0.000 0.956 26 R CA -0.173 55.737 56.100 -0.317 0.000 0.836 26 R CB 1.095 31.278 30.300 -0.196 0.000 1.151 26 R HN 0.979 nan 8.270 nan 0.000 0.450 27 G N 1.841 110.583 108.800 -0.096 0.000 3.085 27 G HA2 0.091 4.053 3.960 0.002 0.000 0.264 27 G HA3 0.091 4.053 3.960 0.002 0.000 0.264 27 G C -0.244 174.696 174.900 0.067 0.000 1.206 27 G CA -0.494 44.646 45.100 0.066 0.000 0.809 27 G HN 0.479 nan 8.290 nan 0.000 0.592 28 F N 0.042 119.959 119.950 -0.055 0.000 2.091 28 F HA 0.206 4.735 4.527 0.002 0.000 0.299 28 F C 0.306 175.864 175.800 -0.404 0.000 1.103 28 F CA 0.929 58.757 58.000 -0.287 0.000 1.228 28 F CB -0.051 38.692 39.000 -0.428 0.000 0.984 28 F HN 0.024 nan 8.300 nan 0.000 0.477 29 F N -0.252 119.759 119.950 0.102 0.000 2.495 29 F HA 0.401 4.929 4.527 0.002 0.000 0.327 29 F C 0.391 176.213 175.800 0.036 0.000 1.103 29 F CA -1.248 56.692 58.000 -0.101 0.000 0.949 29 F CB 1.313 40.169 39.000 -0.239 0.000 1.142 29 F HN -0.443 nan 8.300 nan 0.000 0.457 30 S N 2.931 118.716 115.700 0.141 0.000 2.585 30 S HA 0.562 5.033 4.470 0.002 0.000 0.277 30 S C -0.968 173.780 174.600 0.248 0.000 1.241 30 S CA -0.512 57.796 58.200 0.179 0.000 1.041 30 S CB 1.350 64.596 63.200 0.075 0.000 0.987 30 S HN 0.482 nan 8.310 nan 0.000 0.512 31 L N 3.251 124.682 121.223 0.347 0.000 2.280 31 L HA 0.582 4.923 4.340 0.002 0.000 0.287 31 L C -0.958 176.057 176.870 0.242 0.000 1.023 31 L CA -0.093 54.953 54.840 0.344 0.000 0.819 31 L CB 0.727 42.995 42.059 0.347 0.000 1.212 31 L HN 0.452 nan 8.230 nan 0.000 0.420 32 D N 3.572 124.103 120.400 0.218 0.000 2.392 32 D HA 0.529 5.170 4.640 0.002 0.000 0.246 32 D C -1.313 175.129 176.300 0.238 0.000 1.013 32 D CA -0.242 53.893 54.000 0.226 0.000 0.993 32 D CB 1.762 42.736 40.800 0.292 0.000 1.219 32 D HN 0.352 nan 8.370 nan 0.000 0.538 33 L N 2.155 123.535 121.223 0.262 0.000 2.376 33 L HA 0.395 4.737 4.340 0.002 0.000 0.275 33 L C -1.682 175.423 176.870 0.392 0.000 0.987 33 L CA -0.553 54.442 54.840 0.259 0.000 0.828 33 L CB 0.539 42.699 42.059 0.168 0.000 1.249 33 L HN 0.367 nan 8.230 nan 0.000 0.409 34 Y N 4.393 124.779 120.300 0.143 0.000 2.323 34 Y HA 0.501 5.052 4.550 0.002 0.000 0.331 34 Y C 0.396 176.470 175.900 0.290 0.000 1.092 34 Y CA -0.744 57.469 58.100 0.189 0.000 1.150 34 Y CB 1.312 39.871 38.460 0.166 0.000 1.200 34 Y HN 0.422 nan 8.280 nan 0.000 0.472 35 R N 4.493 125.218 120.500 0.376 0.000 2.393 35 R HA 0.616 4.957 4.340 0.002 0.000 0.315 35 R C -1.464 175.034 176.300 0.331 0.000 0.952 35 R CA -0.563 55.685 56.100 0.246 0.000 0.842 35 R CB 1.149 31.517 30.300 0.113 0.000 1.163 35 R HN 0.581 nan 8.270 nan 0.000 0.450 36 F N -1.172 118.837 119.950 0.097 0.000 2.711 36 F HA 0.641 5.168 4.527 0.001 0.000 0.313 36 F C -1.127 174.724 175.800 0.084 0.000 1.141 36 F CA -1.389 56.663 58.000 0.087 0.000 0.941 36 F CB 1.518 40.590 39.000 0.120 0.000 1.349 36 F HN 0.156 nan 8.300 nan 0.000 0.464 37 R N 0.424 121.022 120.500 0.162 0.000 2.686 37 R HA 0.587 4.929 4.340 0.002 0.000 0.283 37 R C -1.675 174.710 176.300 0.142 0.000 0.978 37 R CA -1.057 55.048 56.100 0.008 0.000 0.897 37 R CB 2.458 32.725 30.300 -0.056 0.000 1.192 37 R HN 1.078 nan 8.270 nan 0.000 0.457 38 H N -0.961 118.090 119.070 -0.032 0.000 3.008 38 H HA 0.464 5.021 4.556 0.002 0.000 0.354 38 H C -0.945 174.225 175.328 -0.263 0.000 1.252 38 H CA -1.217 54.772 56.048 -0.098 0.000 1.117 38 H CB 1.026 30.783 29.762 -0.009 0.000 1.857 38 H HN 0.199 nan 8.280 nan 0.000 0.547 39 R N 1.271 121.537 120.500 -0.391 0.000 2.543 39 R HA 0.276 4.617 4.340 0.002 0.000 0.277 39 R C -0.318 175.589 176.300 -0.655 0.000 1.074 39 R CA -0.457 55.271 56.100 -0.620 0.000 1.076 39 R CB 0.700 30.415 30.300 -0.975 0.000 0.993 39 R HN 0.508 nan 8.270 nan 0.000 0.459 40 L N 1.619 122.583 121.223 -0.432 0.000 2.387 40 L HA 0.261 4.602 4.340 0.002 0.000 0.266 40 L C 1.187 178.036 176.870 -0.035 0.000 1.059 40 L CA -0.627 54.063 54.840 -0.251 0.000 0.801 40 L CB 0.357 42.339 42.059 -0.128 0.000 1.223 40 L HN 0.484 nan 8.230 nan 0.000 0.456 41 F N 0.621 120.761 119.950 0.317 0.000 2.333 41 F HA -0.159 4.369 4.527 0.002 0.000 0.300 41 F C 2.039 177.969 175.800 0.217 0.000 1.083 41 F CA 0.766 58.977 58.000 0.351 0.000 1.395 41 F CB -0.598 38.532 39.000 0.218 0.000 1.056 41 F HN 0.644 nan 8.300 nan 0.000 0.529 42 N N -0.298 118.568 118.700 0.276 0.000 2.449 42 N HA 0.143 4.884 4.740 0.002 0.000 0.191 42 N C 1.547 177.131 175.510 0.124 0.000 1.161 42 N CA 0.849 54.001 53.050 0.170 0.000 0.863 42 N CB -0.112 38.442 38.487 0.113 0.000 0.980 42 N HN 0.302 nan 8.380 nan 0.000 0.458 43 G N -1.008 107.880 108.800 0.147 0.000 2.241 43 G HA2 -0.297 3.664 3.960 0.002 0.000 0.244 43 G HA3 -0.297 3.664 3.960 0.002 0.000 0.244 43 G C -0.164 174.737 174.900 0.003 0.000 0.998 43 G CA 0.190 45.349 45.100 0.098 0.000 0.621 43 G HN 0.513 nan 8.290 nan 0.000 0.519 44 Q N -0.278 119.501 119.800 -0.035 0.000 2.256 44 Q HA 0.704 5.045 4.340 0.002 0.000 0.232 44 Q C 0.249 176.142 176.000 -0.179 0.000 0.965 44 Q CA -0.709 55.037 55.803 -0.094 0.000 0.908 44 Q CB 1.113 29.798 28.738 -0.089 0.000 1.209 44 Q HN 0.314 nan 8.270 nan 0.000 0.489 45 M N 1.263 120.745 119.600 -0.197 0.000 2.249 45 M HA 0.163 4.644 4.480 0.002 0.000 0.351 45 M C -0.422 175.674 176.300 -0.340 0.000 1.180 45 M CA 0.058 55.203 55.300 -0.257 0.000 1.127 45 M CB 1.156 33.640 32.600 -0.194 0.000 1.546 45 M HN 0.700 nan 8.290 nan 0.000 0.461 46 S N 2.485 117.922 115.700 -0.438 0.000 2.655 46 S HA 0.451 4.922 4.470 0.002 0.000 0.265 46 S C -0.038 174.322 174.600 -0.399 0.000 1.240 46 S CA -0.420 57.490 58.200 -0.483 0.000 0.986 46 S CB 0.252 63.044 63.200 -0.681 0.000 0.985 46 S HN 0.791 nan 8.310 nan 0.000 0.562 47 H N -0.131 118.823 119.070 -0.194 0.000 2.408 47 H HA 0.381 4.939 4.556 0.003 0.000 0.345 47 H C 0.336 175.555 175.328 -0.181 0.000 1.547 47 H CA -0.452 55.508 56.048 -0.146 0.000 1.447 47 H CB 0.271 29.967 29.762 -0.110 0.000 1.686 47 H HN 0.758 nan 8.280 nan 0.000 0.625 48 E N 1.117 121.317 120.200 -0.002 0.000 2.344 48 E HA 0.191 4.542 4.350 0.002 0.000 0.270 48 E C -0.990 175.507 176.600 -0.172 0.000 1.021 48 E CA -0.338 56.000 56.400 -0.103 0.000 0.887 48 E CB 0.792 30.458 29.700 -0.056 0.000 0.997 48 E HN 0.276 nan 8.360 nan 0.000 0.429 49 V N 4.886 124.563 119.914 -0.395 0.000 2.667 49 V HA 0.580 4.701 4.120 0.002 0.000 0.308 49 V C -1.007 174.843 176.094 -0.407 0.000 1.048 49 V CA -0.685 61.347 62.300 -0.446 0.000 0.928 49 V CB 1.600 33.053 31.823 -0.617 0.000 1.004 49 V HN 0.697 nan 8.190 nan 0.000 0.444 50 R N 5.308 125.730 120.500 -0.130 0.000 2.534 50 R HA 0.737 5.078 4.340 0.002 0.000 0.301 50 R C -1.041 175.335 176.300 0.128 0.000 0.961 50 R CA -0.822 55.304 56.100 0.044 0.000 0.871 50 R CB 1.924 32.247 30.300 0.038 0.000 1.170 50 R HN 0.624 nan 8.270 nan 0.000 0.446 51 R N 1.807 122.447 120.500 0.233 0.000 2.621 51 R HA 0.247 4.588 4.340 0.002 0.000 0.284 51 R C -0.887 175.474 176.300 0.102 0.000 0.998 51 R CA -0.816 55.385 56.100 0.168 0.000 0.895 51 R CB 2.235 32.660 30.300 0.208 0.000 1.195 51 R HN 0.666 nan 8.270 nan 0.000 0.450 52 E N 2.812 123.048 120.200 0.061 0.000 2.167 52 E HA 0.332 4.683 4.350 0.002 0.000 0.284 52 E C -0.129 176.478 176.600 0.012 0.000 1.016 52 E CA -0.384 56.052 56.400 0.062 0.000 0.817 52 E CB 1.131 30.868 29.700 0.062 0.000 1.080 52 E HN 0.184 nan 8.360 nan 0.000 0.397 53 I N 3.467 124.038 120.570 0.002 0.000 2.465 53 I HA 0.206 4.378 4.170 0.002 0.000 0.291 53 I C -0.518 175.673 176.117 0.124 0.000 1.014 53 I CA -0.898 60.373 61.300 -0.049 0.000 1.093 53 I CB 0.850 38.633 38.000 -0.361 0.000 1.267 53 I HN 0.477 nan 8.210 nan 0.000 0.431 54 F N 6.152 126.078 119.950 -0.040 0.000 2.375 54 F HA 0.294 4.822 4.527 0.002 0.000 0.362 54 F C 0.868 176.652 175.800 -0.026 0.000 1.129 54 F CA -0.514 57.481 58.000 -0.008 0.000 1.154 54 F CB 0.445 39.424 39.000 -0.035 0.000 1.205 54 F HN 0.351 nan 8.300 nan 0.000 0.513 55 E N 6.729 126.785 120.200 -0.239 0.000 1.791 55 E HA 0.043 4.395 4.350 0.002 0.000 0.263 55 E C 1.060 177.373 176.600 -0.477 0.000 1.213 55 E CA 0.050 56.310 56.400 -0.233 0.000 0.991 55 E CB 0.270 29.931 29.700 -0.065 0.000 1.068 55 E HN 0.740 nan 8.360 nan 0.000 0.417 56 R N 0.946 121.085 120.500 -0.601 0.000 2.140 56 R HA 0.041 4.382 4.340 0.002 0.000 0.213 56 R C 1.019 177.088 176.300 -0.384 0.000 1.059 56 R CA 0.963 56.558 56.100 -0.841 0.000 1.000 56 R CB 0.382 30.228 30.300 -0.756 0.000 0.910 56 R HN 0.648 nan 8.270 nan 0.000 0.455 57 G N -0.728 107.963 108.800 -0.181 0.000 2.317 57 G HA2 -0.163 3.798 3.960 0.002 0.000 0.196 57 G HA3 -0.163 3.798 3.960 0.002 0.000 0.196 57 G C -1.301 173.622 174.900 0.039 0.000 1.255 57 G CA -0.369 44.709 45.100 -0.037 0.000 1.243 57 G HN 0.379 nan 8.290 nan 0.000 0.535 58 H N 0.388 119.414 119.070 -0.073 0.000 3.042 58 H HA 0.641 5.198 4.556 0.002 0.000 0.345 58 H C -0.569 174.725 175.328 -0.058 0.000 1.052 58 H CA 0.292 56.293 56.048 -0.080 0.000 1.311 58 H CB 1.390 31.116 29.762 -0.061 0.000 1.810 58 H HN 1.371 nan 8.280 nan 0.000 0.505 59 A N 2.903 125.547 122.820 -0.293 0.000 2.384 59 A HA 0.830 5.151 4.320 0.002 0.000 0.312 59 A C -1.036 176.413 177.584 -0.225 0.000 1.113 59 A CA -0.171 51.760 52.037 -0.176 0.000 0.779 59 A CB 1.527 20.449 19.000 -0.130 0.000 1.307 59 A HN 0.678 nan 8.150 nan 0.000 0.436 60 A N 0.601 123.364 122.820 -0.094 0.000 2.318 60 A HA 0.677 4.998 4.320 0.002 0.000 0.324 60 A C -0.883 176.682 177.584 -0.032 0.000 1.170 60 A CA -0.437 51.560 52.037 -0.065 0.000 0.810 60 A CB 0.885 19.879 19.000 -0.010 0.000 1.198 60 A HN 1.182 nan 8.150 nan 0.000 0.484 61 V N 2.961 122.860 119.914 -0.024 0.000 2.588 61 V HA 0.564 4.685 4.120 0.002 0.000 0.304 61 V C -0.797 175.311 176.094 0.024 0.000 1.042 61 V CA -0.465 61.846 62.300 0.018 0.000 0.877 61 V CB 1.506 33.360 31.823 0.052 0.000 0.996 61 V HN 0.850 nan 8.190 nan 0.000 0.425 62 L N 5.547 126.797 121.223 0.045 0.000 2.381 62 L HA 0.698 5.039 4.340 0.002 0.000 0.274 62 L C -1.060 175.859 176.870 0.082 0.000 0.988 62 L CA -0.519 54.354 54.840 0.056 0.000 0.824 62 L CB 1.655 43.751 42.059 0.061 0.000 1.263 62 L HN 0.642 nan 8.230 nan 0.000 0.410 63 L N 8.100 129.376 121.223 0.089 0.000 2.259 63 L HA 0.639 4.980 4.340 0.002 0.000 0.288 63 L C -2.402 174.589 176.870 0.201 0.000 1.051 63 L CA -1.874 53.044 54.840 0.130 0.000 0.824 63 L CB 0.619 42.738 42.059 0.101 0.000 1.206 63 L HN 0.439 nan 8.230 nan 0.000 0.429 64 P HA 0.186 nan 4.420 nan 0.000 0.280 64 P C -1.469 176.035 177.300 0.340 0.000 1.300 64 P CA 0.153 63.387 63.100 0.223 0.000 0.785 64 P CB 0.211 32.007 31.700 0.159 0.000 0.874 65 F N 3.535 123.608 119.950 0.204 0.000 2.493 65 F HA 0.400 4.928 4.527 0.002 0.000 0.329 65 F C -0.580 175.359 175.800 0.231 0.000 1.126 65 F CA -1.283 56.859 58.000 0.237 0.000 0.937 65 F CB 1.458 40.650 39.000 0.320 0.000 1.146 65 F HN 0.107 nan 8.300 nan 0.000 0.442 66 D N 8.554 128.721 120.400 -0.387 0.000 2.443 66 D HA 0.290 4.932 4.640 0.002 0.000 0.221 66 D C -1.903 173.910 176.300 -0.811 0.000 1.097 66 D CA -2.385 51.378 54.000 -0.395 0.000 0.865 66 D CB 1.901 42.596 40.800 -0.176 0.000 1.034 66 D HN 0.291 nan 8.370 nan 0.000 0.511 67 P HA -0.118 nan 4.420 nan 0.000 0.221 67 P C 1.466 178.663 177.300 -0.173 0.000 1.150 67 P CA 0.352 63.157 63.100 -0.492 0.000 0.800 67 P CB 0.706 32.437 31.700 0.052 0.000 0.787 68 V N 0.546 120.384 119.914 -0.126 0.000 2.379 68 V HA -0.070 4.051 4.120 0.002 0.000 0.245 68 V C 2.472 178.534 176.094 -0.052 0.000 1.044 68 V CA 1.729 63.997 62.300 -0.053 0.000 1.036 68 V CB -1.002 30.797 31.823 -0.039 0.000 0.664 68 V HN 0.066 nan 8.190 nan 0.000 0.453 69 R N -0.525 119.925 120.500 -0.083 0.000 2.334 69 R HA 0.126 4.467 4.340 0.002 0.000 0.216 69 R C 0.421 176.700 176.300 -0.035 0.000 0.905 69 R CA 0.244 56.316 56.100 -0.046 0.000 1.064 69 R CB 0.051 30.328 30.300 -0.038 0.000 1.046 69 R HN 0.389 nan 8.270 nan 0.000 0.508 70 D N 1.876 122.230 120.400 -0.077 0.000 2.697 70 D HA -0.180 4.462 4.640 0.002 0.000 0.238 70 D C -1.075 175.287 176.300 0.103 0.000 1.152 70 D CA 1.064 55.086 54.000 0.037 0.000 0.666 70 D CB -0.734 40.132 40.800 0.110 0.000 1.037 70 D HN 0.404 nan 8.370 nan 0.000 0.423 71 E N -1.223 119.001 120.200 0.039 0.000 2.359 71 E HA 0.727 5.079 4.350 0.002 0.000 0.266 71 E C -0.530 176.210 176.600 0.233 0.000 0.920 71 E CA -1.207 55.262 56.400 0.116 0.000 0.788 71 E CB 2.266 31.997 29.700 0.052 0.000 1.279 71 E HN -0.030 nan 8.360 nan 0.000 0.438 72 V N 1.266 121.319 119.914 0.233 0.000 2.823 72 V HA 0.361 4.482 4.120 0.002 0.000 0.312 72 V C -0.759 175.454 176.094 0.198 0.000 1.072 72 V CA -0.863 61.599 62.300 0.270 0.000 0.937 72 V CB 2.116 34.094 31.823 0.258 0.000 1.013 72 V HN 0.399 nan 8.190 nan 0.000 0.430 73 V N 5.323 125.352 119.914 0.192 0.000 2.357 73 V HA 0.500 4.622 4.120 0.002 0.000 0.284 73 V C -0.256 175.948 176.094 0.184 0.000 1.018 73 V CA -0.339 62.063 62.300 0.170 0.000 0.841 73 V CB 1.215 33.117 31.823 0.133 0.000 0.991 73 V HN 0.585 nan 8.190 nan 0.000 0.437 74 L N 5.921 127.275 121.223 0.217 0.000 2.334 74 L HA 0.708 5.049 4.340 0.002 0.000 0.272 74 L C -0.269 176.746 176.870 0.241 0.000 1.020 74 L CA -0.800 54.169 54.840 0.215 0.000 0.812 74 L CB 2.017 44.211 42.059 0.224 0.000 1.264 74 L HN 0.621 nan 8.230 nan 0.000 0.439 75 I N -1.505 119.186 120.570 0.202 0.000 2.474 75 I HA 0.538 4.710 4.170 0.002 0.000 0.294 75 I C -0.614 175.635 176.117 0.220 0.000 1.005 75 I CA -0.537 60.891 61.300 0.213 0.000 1.113 75 I CB 2.044 40.132 38.000 0.145 0.000 1.289 75 I HN 0.631 nan 8.210 nan 0.000 0.436 76 E N 6.315 126.689 120.200 0.289 0.000 2.156 76 E HA 0.416 4.767 4.350 0.002 0.000 0.279 76 E C -1.357 175.409 176.600 0.277 0.000 0.965 76 E CA -0.473 56.091 56.400 0.274 0.000 0.789 76 E CB 1.294 31.230 29.700 0.394 0.000 1.098 76 E HN 0.819 nan 8.360 nan 0.000 0.397 77 Q N 3.857 123.800 119.800 0.238 0.000 2.472 77 Q HA 0.373 4.714 4.340 0.002 0.000 0.281 77 Q C -1.186 174.762 176.000 -0.088 0.000 0.997 77 Q CA -0.837 55.058 55.803 0.154 0.000 0.828 77 Q CB 1.141 29.927 28.738 0.080 0.000 1.443 77 Q HN 0.621 nan 8.270 nan 0.000 0.390 78 I N 1.685 121.999 120.570 -0.427 0.000 2.529 78 I HA 0.264 4.435 4.170 0.002 0.000 0.284 78 I C -0.800 175.111 176.117 -0.344 0.000 1.082 78 I CA -0.566 60.270 61.300 -0.774 0.000 1.406 78 I CB 0.399 37.673 38.000 -1.210 0.000 1.405 78 I HN 0.573 nan 8.210 nan 0.000 0.548 79 R N 7.659 128.003 120.500 -0.261 0.000 2.443 79 R HA 0.184 4.525 4.340 0.002 0.000 0.287 79 R C 0.466 176.702 176.300 -0.107 0.000 1.425 79 R CA -0.613 55.414 56.100 -0.123 0.000 1.300 79 R CB 0.636 30.903 30.300 -0.056 0.000 1.129 79 R HN 0.722 nan 8.270 nan 0.000 0.577 80 I N 2.434 122.935 120.570 -0.115 0.000 2.300 80 I HA -0.299 3.872 4.170 0.002 0.000 0.252 80 I C 1.828 177.945 176.117 -0.001 0.000 1.119 80 I CA 1.857 63.115 61.300 -0.069 0.000 1.384 80 I CB 0.105 38.045 38.000 -0.100 0.000 1.062 80 I HN 0.666 nan 8.210 nan 0.000 0.426 81 A N 0.013 122.830 122.820 -0.006 0.000 2.125 81 A HA 0.009 4.330 4.320 0.002 0.000 0.219 81 A C 2.339 179.941 177.584 0.030 0.000 1.156 81 A CA 1.394 53.436 52.037 0.008 0.000 0.671 81 A CB -0.991 18.010 19.000 0.001 0.000 0.794 81 A HN 0.510 nan 8.150 nan 0.000 0.459 82 A N -2.115 120.723 122.820 0.029 0.000 2.208 82 A HA 0.140 4.462 4.320 0.002 0.000 0.209 82 A C 1.728 179.344 177.584 0.053 0.000 1.161 82 A CA 0.794 52.846 52.037 0.025 0.000 0.782 82 A CB -0.653 18.347 19.000 -0.001 0.000 0.816 82 A HN 0.608 nan 8.150 nan 0.000 0.477 83 Y N 1.253 121.526 120.300 -0.045 0.000 2.128 83 Y HA -0.251 4.301 4.550 0.002 0.000 0.284 83 Y C 1.587 177.476 175.900 -0.018 0.000 1.154 83 Y CA 2.305 60.386 58.100 -0.031 0.000 1.149 83 Y CB 0.043 38.479 38.460 -0.040 0.000 0.976 83 Y HN 0.374 nan 8.280 nan 0.000 0.505 84 D N -1.271 119.260 120.400 0.218 0.000 2.312 84 D HA -0.068 4.573 4.640 0.002 0.000 0.211 84 D C 1.380 177.696 176.300 0.027 0.000 0.964 84 D CA 1.645 55.722 54.000 0.129 0.000 0.877 84 D CB -0.161 40.703 40.800 0.106 0.000 0.924 84 D HN 0.509 nan 8.370 nan 0.000 0.515 85 T N -2.979 111.577 114.554 0.003 0.000 3.288 85 T HA 0.374 4.725 4.350 0.002 0.000 0.293 85 T C 0.234 174.913 174.700 -0.035 0.000 1.008 85 T CA -0.511 61.580 62.100 -0.016 0.000 0.929 85 T CB 0.422 69.285 68.868 -0.007 0.000 1.152 85 T HN -0.241 nan 8.240 nan 0.000 0.517 86 S N 0.292 115.955 115.700 -0.062 0.000 2.618 86 S HA 0.487 4.958 4.470 0.002 0.000 0.277 86 S C 0.284 174.819 174.600 -0.108 0.000 1.138 86 S CA -0.787 57.372 58.200 -0.070 0.000 0.844 86 S CB 2.318 65.487 63.200 -0.053 0.000 1.127 86 S HN 0.053 nan 8.310 nan 0.000 0.474 87 E N 0.991 121.138 120.200 -0.088 0.000 2.358 87 E HA 0.036 4.388 4.350 0.002 0.000 0.195 87 E C 0.358 176.899 176.600 -0.099 0.000 1.010 87 E CA 0.751 57.093 56.400 -0.097 0.000 0.856 87 E CB 0.414 30.071 29.700 -0.072 0.000 0.795 87 E HN 0.582 nan 8.360 nan 0.000 0.504 88 T N -0.157 114.359 114.554 -0.063 0.000 3.097 88 T HA 0.226 4.577 4.350 0.002 0.000 0.332 88 T C -2.565 172.169 174.700 0.057 0.000 1.269 88 T CA -1.420 60.695 62.100 0.025 0.000 1.076 88 T CB 1.872 70.800 68.868 0.100 0.000 1.209 88 T HN -0.229 nan 8.240 nan 0.000 0.474 89 P HA 0.117 nan 4.420 nan 0.000 0.245 89 P C 0.052 177.310 177.300 -0.071 0.000 1.212 89 P CA -0.065 63.025 63.100 -0.018 0.000 0.774 89 P CB 0.188 31.864 31.700 -0.041 0.000 0.999 90 W N 1.212 122.506 121.300 -0.010 0.000 2.387 90 W HA 0.229 4.891 4.660 0.002 0.000 0.310 90 W C -0.376 176.120 176.519 -0.039 0.000 1.181 90 W CA -0.070 57.269 57.345 -0.010 0.000 1.333 90 W CB 0.837 30.290 29.460 -0.011 0.000 1.286 90 W HN -0.147 nan 8.180 nan 0.000 0.455 91 L N 3.743 125.038 121.223 0.119 0.000 2.334 91 L HA 0.426 4.767 4.340 0.002 0.000 0.272 91 L C -0.127 176.775 176.870 0.053 0.000 1.020 91 L CA -1.373 53.498 54.840 0.053 0.000 0.812 91 L CB 0.749 42.820 42.059 0.021 0.000 1.264 91 L HN 0.086 nan 8.230 nan 0.000 0.439 92 L N 2.451 123.673 121.223 -0.002 0.000 2.260 92 L HA 0.436 4.777 4.340 0.002 0.000 0.289 92 L C 0.244 177.145 176.870 0.052 0.000 1.057 92 L CA 0.325 55.164 54.840 -0.002 0.000 0.811 92 L CB 0.281 42.291 42.059 -0.083 0.000 1.184 92 L HN 0.644 nan 8.230 nan 0.000 0.429 93 E N 2.590 122.841 120.200 0.085 0.000 2.440 93 E HA 0.556 4.907 4.350 0.002 0.000 0.263 93 E C -0.851 175.814 176.600 0.108 0.000 0.938 93 E CA -1.059 55.395 56.400 0.090 0.000 0.831 93 E CB 1.829 31.577 29.700 0.079 0.000 1.456 93 E HN 0.317 nan 8.360 nan 0.000 0.427 94 M N 0.961 120.622 119.600 0.101 0.000 2.368 94 M HA 0.312 4.793 4.480 0.002 0.000 0.311 94 M C -0.034 176.322 176.300 0.093 0.000 1.168 94 M CA -0.821 54.541 55.300 0.103 0.000 1.044 94 M CB 0.963 33.620 32.600 0.097 0.000 1.506 94 M HN 0.238 nan 8.290 nan 0.000 0.475 95 V N 1.638 121.606 119.914 0.090 0.000 2.637 95 V HA 0.489 4.611 4.120 0.002 0.000 0.296 95 V C 0.287 176.420 176.094 0.065 0.000 1.046 95 V CA 0.028 62.374 62.300 0.077 0.000 1.066 95 V CB 0.710 32.578 31.823 0.074 0.000 0.968 95 V HN 0.977 nan 8.190 nan 0.000 0.483 96 A N 3.793 126.648 122.820 0.058 0.000 2.604 96 A HA 0.951 5.272 4.320 0.002 0.000 0.295 96 A C -0.343 177.269 177.584 0.046 0.000 1.067 96 A CA -0.009 52.057 52.037 0.047 0.000 0.683 96 A CB 2.073 21.103 19.000 0.050 0.000 1.281 96 A HN 1.346 nan 8.150 nan 0.000 0.407 97 G N 0.041 108.864 108.800 0.038 0.000 2.673 97 G HA2 0.569 4.530 3.960 0.002 0.000 0.292 97 G HA3 0.569 4.530 3.960 0.002 0.000 0.292 97 G C -0.910 174.019 174.900 0.050 0.000 1.450 97 G CA -0.782 44.348 45.100 0.050 0.000 0.837 97 G HN 0.696 nan 8.290 nan 0.000 0.505 98 M N 0.615 120.262 119.600 0.078 0.000 2.242 98 M HA 0.403 4.884 4.480 0.002 0.000 0.344 98 M C -0.245 176.105 176.300 0.083 0.000 1.140 98 M CA 0.070 55.424 55.300 0.091 0.000 1.160 98 M CB 1.146 33.835 32.600 0.147 0.000 1.491 98 M HN 0.262 nan 8.290 nan 0.000 0.459 99 I N 2.309 122.939 120.570 0.099 0.000 2.354 99 I HA 0.267 4.438 4.170 0.002 0.000 0.292 99 I C 0.017 176.180 176.117 0.076 0.000 0.989 99 I CA -0.601 60.762 61.300 0.105 0.000 1.188 99 I CB 1.028 39.144 38.000 0.193 0.000 1.342 99 I HN 0.568 nan 8.210 nan 0.000 0.457 100 E N 4.431 124.657 120.200 0.044 0.000 2.303 100 E HA 0.331 4.682 4.350 0.002 0.000 0.254 100 E C -0.411 176.188 176.600 -0.002 0.000 0.979 100 E CA -1.013 55.397 56.400 0.017 0.000 0.843 100 E CB 0.764 30.474 29.700 0.016 0.000 1.245 100 E HN 0.349 nan 8.360 nan 0.000 0.413 101 E N 0.273 120.463 120.200 -0.017 0.000 3.056 101 E HA -0.098 4.253 4.350 0.002 0.000 0.264 101 E C 0.773 177.364 176.600 -0.016 0.000 0.899 101 E CA 1.496 57.882 56.400 -0.024 0.000 0.966 101 E CB 0.092 29.777 29.700 -0.024 0.000 0.913 101 E HN 0.788 nan 8.360 nan 0.000 0.522 102 G N 3.776 112.564 108.800 -0.021 0.000 2.196 102 G HA2 -0.337 3.624 3.960 0.002 0.000 0.268 102 G HA3 -0.337 3.624 3.960 0.002 0.000 0.268 102 G C 0.133 175.030 174.900 -0.005 0.000 0.975 102 G CA 0.923 46.015 45.100 -0.014 0.000 0.648 102 G HN 0.524 nan 8.290 nan 0.000 0.538 103 E N 0.320 120.520 120.200 -0.001 0.000 2.222 103 E HA 0.604 4.955 4.350 0.002 0.000 0.272 103 E C 0.398 177.008 176.600 0.017 0.000 0.982 103 E CA -0.064 56.343 56.400 0.012 0.000 0.842 103 E CB 1.447 31.161 29.700 0.023 0.000 1.144 103 E HN 0.422 nan 8.360 nan 0.000 0.397 104 S N 0.199 115.913 115.700 0.024 0.000 2.681 104 S HA 0.241 4.713 4.470 0.002 0.000 0.299 104 S C 0.991 175.620 174.600 0.048 0.000 1.113 104 S CA -0.879 57.341 58.200 0.032 0.000 1.013 104 S CB 1.463 64.677 63.200 0.023 0.000 1.076 104 S HN 0.273 nan 8.310 nan 0.000 0.534 105 V N 1.330 121.281 119.914 0.062 0.000 2.287 105 V HA -0.181 3.940 4.120 0.002 0.000 0.248 105 V C 2.781 178.894 176.094 0.031 0.000 1.053 105 V CA 2.443 64.773 62.300 0.051 0.000 1.027 105 V CB -1.093 30.752 31.823 0.038 0.000 0.646 105 V HN 1.053 nan 8.190 nan 0.000 0.447 106 E N -0.235 119.982 120.200 0.029 0.000 2.077 106 E HA -0.265 4.086 4.350 0.002 0.000 0.193 106 E C 1.931 178.546 176.600 0.025 0.000 0.989 106 E CA 1.521 57.937 56.400 0.026 0.000 0.800 106 E CB -0.075 29.641 29.700 0.026 0.000 0.746 106 E HN 0.604 nan 8.360 nan 0.000 0.452 107 D N -0.082 120.333 120.400 0.024 0.000 2.104 107 D HA -0.150 4.491 4.640 0.002 0.000 0.194 107 D C 2.060 178.375 176.300 0.025 0.000 0.994 107 D CA 1.070 55.084 54.000 0.022 0.000 0.830 107 D CB -0.228 40.584 40.800 0.020 0.000 0.959 107 D HN 0.105 nan 8.370 nan 0.000 0.452 108 V N 1.467 121.399 119.914 0.030 0.000 2.295 108 V HA -0.227 3.894 4.120 0.002 0.000 0.246 108 V C 2.559 178.671 176.094 0.030 0.000 1.049 108 V CA 1.780 64.100 62.300 0.032 0.000 1.024 108 V CB -0.877 30.969 31.823 0.038 0.000 0.648 108 V HN 0.176 nan 8.190 nan 0.000 0.447 109 A N 0.066 122.903 122.820 0.028 0.000 1.908 109 A HA -0.252 4.069 4.320 0.002 0.000 0.218 109 A C 2.389 179.992 177.584 0.031 0.000 1.181 109 A CA 2.047 54.102 52.037 0.030 0.000 0.627 109 A CB -0.515 18.502 19.000 0.028 0.000 0.818 109 A HN 0.516 nan 8.150 nan 0.000 0.445 110 R N -1.245 119.271 120.500 0.026 0.000 2.075 110 R HA -0.073 4.268 4.340 0.002 0.000 0.232 110 R C 2.543 178.856 176.300 0.022 0.000 1.126 110 R CA 1.460 57.573 56.100 0.021 0.000 0.963 110 R CB -0.276 30.033 30.300 0.015 0.000 0.858 110 R HN 0.543 nan 8.270 nan 0.000 0.435 111 R N 0.751 121.265 120.500 0.023 0.000 2.092 111 R HA -0.111 4.230 4.340 0.002 0.000 0.231 111 R C 1.679 177.995 176.300 0.028 0.000 1.119 111 R CA 1.220 57.334 56.100 0.023 0.000 0.970 111 R CB 0.145 30.459 30.300 0.023 0.000 0.864 111 R HN 0.128 nan 8.270 nan 0.000 0.440 112 E N 0.290 120.510 120.200 0.033 0.000 2.150 112 E HA -0.121 4.230 4.350 0.002 0.000 0.193 112 E C 1.825 178.449 176.600 0.040 0.000 0.985 112 E CA 1.083 57.505 56.400 0.038 0.000 0.814 112 E CB -0.170 29.555 29.700 0.042 0.000 0.752 112 E HN 0.412 nan 8.360 nan 0.000 0.466 113 A N 1.123 123.966 122.820 0.039 0.000 1.940 113 A HA -0.160 4.161 4.320 0.002 0.000 0.219 113 A C 2.293 179.897 177.584 0.035 0.000 1.176 113 A CA 1.163 53.225 52.037 0.041 0.000 0.631 113 A CB -0.548 18.475 19.000 0.038 0.000 0.814 113 A HN 0.177 nan 8.150 nan 0.000 0.446 114 I N -1.018 119.568 120.570 0.028 0.000 2.277 114 I HA -0.175 3.996 4.170 0.002 0.000 0.243 114 I C 2.510 178.642 176.117 0.025 0.000 1.094 114 I CA 1.265 62.579 61.300 0.023 0.000 1.393 114 I CB -0.403 37.607 38.000 0.017 0.000 1.078 114 I HN 0.380 nan 8.210 nan 0.000 0.417 115 E N 0.762 120.979 120.200 0.028 0.000 2.047 115 E HA -0.215 4.136 4.350 0.002 0.000 0.191 115 E C 2.036 178.657 176.600 0.034 0.000 0.987 115 E CA 1.273 57.690 56.400 0.029 0.000 0.799 115 E CB 0.022 29.740 29.700 0.029 0.000 0.752 115 E HN 0.520 nan 8.360 nan 0.000 0.449 116 E N -0.318 119.907 120.200 0.041 0.000 2.140 116 E HA 0.025 4.376 4.350 0.002 0.000 0.191 116 E C 1.320 177.951 176.600 0.052 0.000 0.973 116 E CA 0.744 57.173 56.400 0.049 0.000 0.829 116 E CB 0.336 30.070 29.700 0.058 0.000 0.781 116 E HN 0.129 nan 8.360 nan 0.000 0.466 117 A N -0.034 122.816 122.820 0.049 0.000 2.508 117 A HA 0.434 4.755 4.320 0.002 0.000 0.250 117 A C 1.378 178.984 177.584 0.036 0.000 1.208 117 A CA 0.409 52.475 52.037 0.049 0.000 0.960 117 A CB 0.395 19.434 19.000 0.064 0.000 1.099 117 A HN 0.228 nan 8.150 nan 0.000 0.542 118 G N -0.109 108.709 108.800 0.029 0.000 2.225 118 G HA2 -0.236 3.726 3.960 0.002 0.000 0.267 118 G HA3 -0.236 3.726 3.960 0.002 0.000 0.267 118 G C 0.009 174.920 174.900 0.019 0.000 1.024 118 G CA 0.796 45.909 45.100 0.021 0.000 0.784 118 G HN 0.513 nan 8.290 nan 0.000 0.507 119 L N -0.371 120.866 121.223 0.023 0.000 2.325 119 L HA 0.658 4.999 4.340 0.002 0.000 0.278 119 L C 0.643 177.519 176.870 0.010 0.000 1.023 119 L CA -1.097 53.754 54.840 0.019 0.000 0.811 119 L CB 1.765 43.842 42.059 0.030 0.000 1.249 119 L HN 0.011 nan 8.230 nan 0.000 0.431 120 I N 2.951 123.520 120.570 -0.002 0.000 2.359 120 I HA 0.216 4.387 4.170 0.002 0.000 0.284 120 I C -0.140 175.961 176.117 -0.026 0.000 1.018 120 I CA -0.646 60.647 61.300 -0.011 0.000 1.173 120 I CB 1.660 39.651 38.000 -0.015 0.000 1.326 120 I HN 0.244 nan 8.210 nan 0.000 0.462 121 V N 7.604 127.504 119.914 -0.023 0.000 2.740 121 V HA 0.066 4.187 4.120 0.002 0.000 0.303 121 V C 0.820 176.867 176.094 -0.079 0.000 1.054 121 V CA 0.233 62.507 62.300 -0.043 0.000 1.106 121 V CB 0.920 32.734 31.823 -0.015 0.000 0.957 121 V HN 0.756 nan 8.190 nan 0.000 0.486 122 K N 3.212 123.525 120.400 -0.146 0.000 3.946 122 K HA 0.401 4.723 4.320 0.002 0.000 0.173 122 K C 0.313 176.791 176.600 -0.204 0.000 1.146 122 K CA -0.679 55.500 56.287 -0.181 0.000 1.694 122 K CB 0.159 32.509 32.500 -0.249 0.000 2.333 122 K HN 0.404 nan 8.250 nan 0.000 0.498 123 R N 1.648 121.930 120.500 -0.363 0.000 2.582 123 R HA 0.136 4.477 4.340 0.002 0.000 0.271 123 R C -0.274 175.939 176.300 -0.146 0.000 1.078 123 R CA 0.151 56.084 56.100 -0.279 0.000 1.127 123 R CB 0.923 30.957 30.300 -0.444 0.000 1.038 123 R HN 0.556 nan 8.270 nan 0.000 0.500 124 T N -1.015 113.603 114.554 0.108 0.000 2.916 124 T HA 0.537 4.888 4.350 0.002 0.000 0.292 124 T C -0.789 174.103 174.700 0.320 0.000 1.055 124 T CA -1.087 61.146 62.100 0.222 0.000 1.009 124 T CB 2.217 71.149 68.868 0.107 0.000 1.118 124 T HN 0.490 nan 8.240 nan 0.000 0.497 125 K N 1.692 122.255 120.400 0.271 0.000 2.553 125 K HA 0.444 4.765 4.320 0.002 0.000 0.250 125 K C -3.023 173.561 176.600 -0.027 0.000 0.953 125 K CA -2.146 54.225 56.287 0.139 0.000 0.800 125 K CB 2.168 34.746 32.500 0.129 0.000 1.243 125 K HN 0.406 nan 8.250 nan 0.000 0.435 126 P HA -0.005 nan 4.420 nan 0.000 0.271 126 P C 0.025 177.178 177.300 -0.245 0.000 1.220 126 P CA -0.295 62.739 63.100 -0.110 0.000 0.768 126 P CB 1.508 33.176 31.700 -0.053 0.000 0.848 127 V N 4.160 123.845 119.914 -0.381 0.000 2.635 127 V HA 0.217 4.338 4.120 0.002 0.000 0.233 127 V C 0.966 176.806 176.094 -0.423 0.000 1.097 127 V CA 0.974 62.840 62.300 -0.724 0.000 1.134 127 V CB -0.340 30.855 31.823 -1.048 0.000 0.841 127 V HN 0.417 nan 8.190 nan 0.000 0.496 128 L N -1.192 119.880 121.223 -0.251 0.000 2.622 128 L HA 0.547 4.889 4.340 0.002 0.000 0.258 128 L C -1.022 175.857 176.870 0.015 0.000 0.996 128 L CA -0.171 54.626 54.840 -0.071 0.000 0.858 128 L CB 2.165 44.215 42.059 -0.016 0.000 1.449 128 L HN 0.056 nan 8.230 nan 0.000 0.411 129 S N 1.081 116.816 115.700 0.058 0.000 2.647 129 S HA 0.826 5.297 4.470 0.002 0.000 0.300 129 S C -1.138 173.523 174.600 0.101 0.000 1.129 129 S CA -0.486 57.727 58.200 0.023 0.000 1.029 129 S CB 0.675 63.860 63.200 -0.026 0.000 1.007 129 S HN 0.419 nan 8.310 nan 0.000 0.484 130 F N 2.994 122.916 119.950 -0.046 0.000 2.611 130 F HA 0.770 5.298 4.527 0.002 0.000 0.324 130 F C -1.519 174.264 175.800 -0.029 0.000 1.061 130 F CA -1.462 56.522 58.000 -0.026 0.000 0.954 130 F CB 0.888 39.877 39.000 -0.018 0.000 1.301 130 F HN 0.302 nan 8.300 nan 0.000 0.482 131 L N 2.906 124.182 121.223 0.088 0.000 2.257 131 L HA 0.505 4.846 4.340 0.002 0.000 0.290 131 L C 1.182 178.153 176.870 0.168 0.000 1.044 131 L CA -0.704 54.136 54.840 0.000 0.000 0.810 131 L CB 1.424 43.498 42.059 0.026 0.000 1.193 131 L HN 1.065 nan 8.230 nan 0.000 0.425 132 A N 2.467 125.337 122.820 0.083 0.000 1.908 132 A HA -0.132 4.189 4.320 0.002 0.000 0.218 132 A C 1.273 178.948 177.584 0.152 0.000 1.181 132 A CA 1.866 54.046 52.037 0.239 0.000 0.627 132 A CB -0.056 19.019 19.000 0.125 0.000 0.818 132 A HN 0.610 nan 8.150 nan 0.000 0.445 133 S N -1.606 114.141 115.700 0.079 0.000 2.769 133 S HA 0.325 4.797 4.470 0.002 0.000 0.150 133 S C -2.436 172.180 174.600 0.027 0.000 1.034 133 S CA -0.278 57.954 58.200 0.053 0.000 1.096 133 S CB 0.907 64.134 63.200 0.045 0.000 1.567 133 S HN 0.205 nan 8.310 nan 0.000 0.435 134 P HA 0.061 nan 4.420 nan 0.000 0.231 134 P C 1.387 178.673 177.300 -0.022 0.000 1.158 134 P CA 0.757 63.852 63.100 -0.007 0.000 0.763 134 P CB -0.285 31.415 31.700 0.000 0.000 0.805 135 G N -0.231 108.566 108.800 -0.005 0.000 2.511 135 G HA2 0.038 4.000 3.960 0.002 0.000 0.217 135 G HA3 0.038 4.000 3.960 0.002 0.000 0.217 135 G C 1.412 176.301 174.900 -0.018 0.000 1.133 135 G CA 0.723 45.818 45.100 -0.008 0.000 0.792 135 G HN 0.444 nan 8.290 nan 0.000 0.539 136 G N -1.680 107.112 108.800 -0.013 0.000 3.040 136 G HA2 0.349 4.311 3.960 0.002 0.000 0.214 136 G HA3 0.349 4.311 3.960 0.002 0.000 0.214 136 G C 0.140 175.056 174.900 0.026 0.000 1.093 136 G CA 0.877 45.973 45.100 -0.006 0.000 0.931 136 G HN 0.460 nan 8.290 nan 0.000 0.632 137 T N -0.307 114.262 114.554 0.025 0.000 2.900 137 T HA 0.458 4.809 4.350 0.002 0.000 0.295 137 T C 1.294 175.980 174.700 -0.024 0.000 1.044 137 T CA 0.498 62.630 62.100 0.054 0.000 0.995 137 T CB 1.751 70.697 68.868 0.131 0.000 1.072 137 T HN 0.218 nan 8.240 nan 0.000 0.473 138 S N 2.059 117.725 115.700 -0.057 0.000 2.593 138 S HA 0.147 4.618 4.470 0.002 0.000 0.217 138 S C 0.611 175.167 174.600 -0.073 0.000 0.966 138 S CA -0.191 57.971 58.200 -0.065 0.000 0.914 138 S CB -0.392 62.778 63.200 -0.050 0.000 0.776 138 S HN 0.828 nan 8.310 nan 0.000 0.523 139 E N 1.875 122.015 120.200 -0.099 0.000 2.568 139 E HA -0.015 4.336 4.350 0.002 0.000 0.262 139 E C -0.126 176.381 176.600 -0.154 0.000 0.961 139 E CA 0.114 56.435 56.400 -0.131 0.000 0.945 139 E CB 0.352 29.970 29.700 -0.138 0.000 0.924 139 E HN 0.472 nan 8.360 nan 0.000 0.467 140 R N 1.830 122.210 120.500 -0.200 0.000 2.538 140 R HA 0.327 4.668 4.340 0.002 0.000 0.292 140 R C -1.820 174.172 176.300 -0.513 0.000 1.008 140 R CA -0.503 55.420 56.100 -0.295 0.000 0.896 140 R CB 1.769 32.013 30.300 -0.093 0.000 1.187 140 R HN 0.270 nan 8.270 nan 0.000 0.440 141 S N 2.240 117.493 115.700 -0.745 0.000 2.478 141 S HA 0.486 4.958 4.470 0.002 0.000 0.312 141 S C -1.029 173.250 174.600 -0.535 0.000 1.094 141 S CA -0.789 56.980 58.200 -0.718 0.000 1.081 141 S CB 1.756 64.420 63.200 -0.894 0.000 1.007 141 S HN 0.606 nan 8.310 nan 0.000 0.475 142 S N 3.093 118.580 115.700 -0.354 0.000 2.429 142 S HA 0.495 4.967 4.470 0.002 0.000 0.302 142 S C -0.088 174.456 174.600 -0.094 0.000 1.115 142 S CA -0.597 57.492 58.200 -0.184 0.000 1.095 142 S CB 0.216 63.322 63.200 -0.157 0.000 0.987 142 S HN 0.565 nan 8.310 nan 0.000 0.474 143 I N 3.880 124.423 120.570 -0.044 0.000 2.385 143 I HA 0.456 4.627 4.170 0.002 0.000 0.294 143 I C -0.030 176.016 176.117 -0.118 0.000 0.988 143 I CA -0.217 61.055 61.300 -0.048 0.000 1.265 143 I CB 1.130 39.114 38.000 -0.028 0.000 1.388 143 I HN 0.358 nan 8.210 nan 0.000 0.480 144 M N 5.698 125.243 119.600 -0.093 0.000 2.550 144 M HA 0.472 4.954 4.480 0.002 0.000 0.292 144 M C -0.963 175.303 176.300 -0.057 0.000 1.221 144 M CA -1.059 54.186 55.300 -0.092 0.000 0.873 144 M CB 2.821 35.411 32.600 -0.015 0.000 1.727 144 M HN 0.322 nan 8.290 nan 0.000 0.459 145 V N -0.328 119.567 119.914 -0.032 0.000 2.427 145 V HA 0.944 5.065 4.120 0.002 0.000 0.286 145 V C 0.069 176.378 176.094 0.357 0.000 1.034 145 V CA -0.484 61.895 62.300 0.132 0.000 0.893 145 V CB 0.915 32.801 31.823 0.104 0.000 0.982 145 V HN 0.938 nan 8.190 nan 0.000 0.452 146 G N 2.661 111.658 108.800 0.330 0.000 2.417 146 G HA2 0.503 4.464 3.960 0.002 0.000 0.320 146 G HA3 0.503 4.464 3.960 0.002 0.000 0.320 146 G C -0.547 174.466 174.900 0.190 0.000 1.204 146 G CA -0.591 44.648 45.100 0.231 0.000 0.923 146 G HN 0.974 nan 8.290 nan 0.000 0.466 147 E N 1.238 121.317 120.200 -0.202 0.000 2.299 147 E HA 0.366 4.717 4.350 0.002 0.000 0.272 147 E C 0.153 176.631 176.600 -0.204 0.000 1.043 147 E CA -0.394 55.726 56.400 -0.466 0.000 0.895 147 E CB 0.802 29.764 29.700 -1.230 0.000 1.011 147 E HN 0.409 nan 8.360 nan 0.000 0.432 148 V N 1.165 121.024 119.914 -0.092 0.000 3.167 148 V HA 0.492 4.613 4.120 0.002 0.000 0.310 148 V C -0.792 175.261 176.094 -0.068 0.000 1.207 148 V CA -1.103 61.161 62.300 -0.060 0.000 1.059 148 V CB 2.029 33.855 31.823 0.005 0.000 1.079 148 V HN 0.651 nan 8.190 nan 0.000 0.446 149 D N 1.008 121.378 120.400 -0.049 0.000 2.460 149 D HA 0.574 5.216 4.640 0.002 0.000 0.232 149 D C 0.849 177.136 176.300 -0.021 0.000 1.079 149 D CA 0.160 54.134 54.000 -0.044 0.000 0.864 149 D CB 1.845 42.620 40.800 -0.041 0.000 1.048 149 D HN 0.950 nan 8.370 nan 0.000 0.523 150 A N 3.017 125.826 122.820 -0.018 0.000 2.225 150 A HA -0.095 4.226 4.320 0.002 0.000 0.215 150 A C 1.907 179.495 177.584 0.005 0.000 1.164 150 A CA 1.084 53.124 52.037 0.005 0.000 0.710 150 A CB -0.172 18.835 19.000 0.011 0.000 0.780 150 A HN 0.570 nan 8.150 nan 0.000 0.473 151 T N 0.151 114.702 114.554 -0.005 0.000 2.821 151 T HA -0.120 4.231 4.350 0.002 0.000 0.267 151 T C 2.100 176.800 174.700 -0.000 0.000 1.046 151 T CA 1.950 64.048 62.100 -0.003 0.000 1.139 151 T CB -0.491 68.372 68.868 -0.009 0.000 0.871 151 T HN 0.828 nan 8.240 nan 0.000 0.454 152 T N -0.241 114.311 114.554 -0.002 0.000 3.163 152 T HA 0.442 4.794 4.350 0.002 0.000 0.260 152 T C 0.623 175.327 174.700 0.006 0.000 1.156 152 T CA 0.320 62.420 62.100 -0.001 0.000 1.072 152 T CB -0.233 68.632 68.868 -0.005 0.000 0.937 152 T HN 0.348 nan 8.240 nan 0.000 0.528 153 A N 1.142 123.969 122.820 0.011 0.000 2.312 153 A HA 0.855 5.176 4.320 0.002 0.000 0.310 153 A C 0.630 178.222 177.584 0.014 0.000 1.139 153 A CA -0.099 51.948 52.037 0.017 0.000 0.886 153 A CB 0.932 19.951 19.000 0.032 0.000 1.350 153 A HN 1.587 nan 8.150 nan 0.000 0.479 160 A N -0.283 122.544 122.820 0.011 0.000 2.272 160 A HA 0.450 4.771 4.320 0.002 0.000 0.275 160 A C 0.851 178.446 177.584 0.018 0.000 1.096 160 A CA 0.358 52.405 52.037 0.016 0.000 0.822 160 A CB 0.126 19.139 19.000 0.022 0.000 1.088 160 A HN 0.275 nan 8.150 nan 0.000 0.495 161 D N 0.343 120.755 120.400 0.020 0.000 2.182 161 D HA -0.143 4.498 4.640 0.002 0.000 0.193 161 D C 0.685 176.999 176.300 0.023 0.000 0.999 161 D CA 1.923 55.935 54.000 0.020 0.000 0.850 161 D CB -0.292 40.520 40.800 0.021 0.000 0.994 161 D HN 0.759 nan 8.370 nan 0.000 0.450 162 E N 0.740 120.958 120.200 0.029 0.000 2.545 162 E HA -0.008 4.343 4.350 0.002 0.000 0.271 162 E C 0.747 177.371 176.600 0.040 0.000 1.508 162 E CA -0.250 56.171 56.400 0.035 0.000 1.774 162 E CB -0.528 29.195 29.700 0.039 0.000 1.460 162 E HN 0.350 nan 8.360 nan 0.000 0.449 163 N N 0.362 119.081 118.700 0.033 0.000 2.459 163 N HA -0.224 4.517 4.740 0.002 0.000 0.181 163 N C 1.389 176.923 175.510 0.039 0.000 1.046 163 N CA 0.912 53.980 53.050 0.031 0.000 0.904 163 N CB -0.015 38.483 38.487 0.018 0.000 0.964 163 N HN 0.373 nan 8.380 nan 0.000 0.444 164 E N -1.077 119.149 120.200 0.043 0.000 2.442 164 E HA -0.026 4.326 4.350 0.002 0.000 0.195 164 E C 0.351 176.999 176.600 0.081 0.000 1.030 164 E CA 0.524 56.955 56.400 0.052 0.000 0.869 164 E CB 0.047 29.772 29.700 0.042 0.000 0.857 164 E HN 0.330 nan 8.360 nan 0.000 0.505 165 D N 0.426 120.876 120.400 0.083 0.000 2.423 165 D HA 0.178 4.820 4.640 0.002 0.000 0.212 165 D C 0.294 176.672 176.300 0.130 0.000 1.060 165 D CA 0.230 54.294 54.000 0.107 0.000 0.872 165 D CB 1.095 41.936 40.800 0.068 0.000 1.012 165 D HN 0.120 nan 8.370 nan 0.000 0.503 166 I N 1.192 121.826 120.570 0.107 0.000 2.466 166 I HA 0.320 4.491 4.170 0.002 0.000 0.289 166 I C -0.123 176.052 176.117 0.097 0.000 1.026 166 I CA -0.602 60.767 61.300 0.115 0.000 1.078 166 I CB 2.475 40.528 38.000 0.088 0.000 1.249 166 I HN -0.293 nan 8.210 nan 0.000 0.429 167 R N 4.883 125.454 120.500 0.119 0.000 2.437 167 R HA 0.654 4.995 4.340 0.002 0.000 0.310 167 R C -1.336 174.974 176.300 0.017 0.000 0.955 167 R CA -0.492 55.628 56.100 0.034 0.000 0.851 167 R CB 1.872 32.180 30.300 0.012 0.000 1.161 167 R HN 0.429 nan 8.270 nan 0.000 0.446 168 V N 4.893 124.767 119.914 -0.066 0.000 2.583 168 V HA 0.255 4.376 4.120 0.002 0.000 0.287 168 V C -0.052 175.925 176.094 -0.195 0.000 1.051 168 V CA -0.141 62.144 62.300 -0.025 0.000 1.010 168 V CB 1.171 32.997 31.823 0.004 0.000 0.988 168 V HN 0.749 nan 8.190 nan 0.000 0.478 169 H N 2.946 122.075 119.070 0.098 0.000 2.689 169 H HA 0.461 5.018 4.556 0.002 0.000 0.346 169 H C -1.131 174.274 175.328 0.128 0.000 1.037 169 H CA -0.525 55.594 56.048 0.119 0.000 1.234 169 H CB 2.224 32.079 29.762 0.155 0.000 1.572 169 H HN 0.395 nan 8.280 nan 0.000 0.524 170 V N 4.712 124.745 119.914 0.199 0.000 2.370 170 V HA 0.303 4.424 4.120 0.002 0.000 0.283 170 V C 0.339 176.524 176.094 0.152 0.000 1.023 170 V CA -0.627 61.764 62.300 0.152 0.000 0.857 170 V CB 1.287 33.165 31.823 0.093 0.000 0.985 170 V HN 0.571 nan 8.190 nan 0.000 0.443 171 V N 2.101 122.098 119.914 0.138 0.000 3.130 171 V HA 0.825 4.946 4.120 0.002 0.000 0.310 171 V C 0.048 176.162 176.094 0.033 0.000 1.158 171 V CA -0.768 61.572 62.300 0.068 0.000 1.029 171 V CB 2.101 33.942 31.823 0.030 0.000 1.057 171 V HN 0.837 nan 8.190 nan 0.000 0.436 172 S N 1.403 117.085 115.700 -0.029 0.000 2.572 172 S HA 0.257 4.728 4.470 0.002 0.000 0.279 172 S C 1.057 175.653 174.600 -0.006 0.000 1.341 172 S CA 0.405 58.598 58.200 -0.012 0.000 1.043 172 S CB 0.856 64.027 63.200 -0.047 0.000 0.887 172 S HN 1.158 nan 8.310 nan 0.000 0.516 173 R N 0.878 121.416 120.500 0.064 0.000 2.103 173 R HA -0.194 4.147 4.340 0.002 0.000 0.242 173 R C 1.942 178.227 176.300 -0.024 0.000 1.142 173 R CA 2.006 58.142 56.100 0.061 0.000 0.960 173 R CB -0.524 29.829 30.300 0.089 0.000 0.858 173 R HN 0.818 nan 8.270 nan 0.000 0.439 174 E N 0.378 120.541 120.200 -0.063 0.000 2.153 174 E HA -0.233 4.119 4.350 0.002 0.000 0.194 174 E C 1.871 178.404 176.600 -0.112 0.000 0.988 174 E CA 1.584 57.945 56.400 -0.065 0.000 0.811 174 E CB -0.072 29.584 29.700 -0.075 0.000 0.746 174 E HN 0.409 nan 8.360 nan 0.000 0.466 175 Q N -0.011 119.653 119.800 -0.227 0.000 2.079 175 Q HA 0.016 4.357 4.340 0.002 0.000 0.200 175 Q C 1.961 177.569 176.000 -0.653 0.000 0.974 175 Q CA 2.048 57.544 55.803 -0.511 0.000 0.840 175 Q CB -0.645 27.733 28.738 -0.600 0.000 0.898 175 Q HN 0.247 nan 8.270 nan 0.000 0.430 176 A N -0.360 122.265 122.820 -0.325 0.000 1.877 176 A HA -0.191 4.130 4.320 0.002 0.000 0.216 176 A C 2.067 179.678 177.584 0.044 0.000 1.186 176 A CA 1.543 53.539 52.037 -0.068 0.000 0.620 176 A CB -1.245 17.803 19.000 0.079 0.000 0.822 176 A HN 0.626 nan 8.150 nan 0.000 0.443 177 Y N 0.323 120.573 120.300 -0.083 0.000 2.165 177 Y HA -0.259 4.292 4.550 0.002 0.000 0.286 177 Y C 2.507 178.389 175.900 -0.029 0.000 1.155 177 Y CA 2.338 60.410 58.100 -0.047 0.000 1.164 177 Y CB -0.634 37.775 38.460 -0.086 0.000 0.978 177 Y HN 0.412 nan 8.280 nan 0.000 0.513 178 Q N -0.832 118.864 119.800 -0.173 0.000 2.096 178 Q HA -0.213 4.128 4.340 0.002 0.000 0.204 178 Q C 1.953 177.908 176.000 -0.075 0.000 0.982 178 Q CA 2.313 57.991 55.803 -0.208 0.000 0.850 178 Q CB -0.528 28.094 28.738 -0.193 0.000 0.901 178 Q HN 0.586 nan 8.270 nan 0.000 0.422 179 W N -0.829 120.407 121.300 -0.107 0.000 2.374 179 W HA -0.082 4.579 4.660 0.002 0.000 0.288 179 W C 1.939 178.386 176.519 -0.119 0.000 1.218 179 W CA 0.506 57.797 57.345 -0.089 0.000 1.245 179 W CB -0.846 28.584 29.460 -0.051 0.000 1.126 179 W HN 0.049 nan 8.180 nan 0.000 0.545 180 V N 0.434 120.381 119.914 0.055 0.000 2.307 180 V HA -0.241 3.880 4.120 0.002 0.000 0.245 180 V C 2.370 178.389 176.094 -0.126 0.000 1.045 180 V CA 1.859 64.132 62.300 -0.045 0.000 1.024 180 V CB -0.630 31.144 31.823 -0.082 0.000 0.651 180 V HN -0.049 nan 8.190 nan 0.000 0.449 181 E N 0.217 120.253 120.200 -0.273 0.000 2.110 181 E HA -0.220 4.131 4.350 0.002 0.000 0.193 181 E C 2.115 178.654 176.600 -0.101 0.000 0.988 181 E CA 1.198 57.457 56.400 -0.235 0.000 0.804 181 E CB -0.228 29.262 29.700 -0.349 0.000 0.745 181 E HN 0.701 nan 8.360 nan 0.000 0.458 182 E N -0.685 119.487 120.200 -0.047 0.000 2.427 182 E HA 0.059 4.410 4.350 0.002 0.000 0.196 182 E C 0.921 177.516 176.600 -0.009 0.000 1.028 182 E CA 0.452 56.851 56.400 -0.001 0.000 0.864 182 E CB 0.188 29.928 29.700 0.066 0.000 0.813 182 E HN 0.347 nan 8.360 nan 0.000 0.514 183 G N 1.581 110.372 108.800 -0.016 0.000 2.132 183 G HA2 -0.319 3.642 3.960 0.002 0.000 0.234 183 G HA3 -0.319 3.642 3.960 0.002 0.000 0.234 183 G C 0.742 175.620 174.900 -0.036 0.000 0.989 183 G CA 0.441 45.526 45.100 -0.025 0.000 0.676 183 G HN 0.214 nan 8.290 nan 0.000 0.522 184 K N -0.687 119.694 120.400 -0.032 0.000 2.400 184 K HA 0.375 4.696 4.320 0.002 0.000 0.194 184 K C 0.729 177.259 176.600 -0.117 0.000 1.033 184 K CA 0.491 56.700 56.287 -0.129 0.000 1.021 184 K CB 0.468 32.797 32.500 -0.285 0.000 0.808 184 K HN 0.486 nan 8.250 nan 0.000 0.505 185 I N 1.966 122.526 120.570 -0.016 0.000 2.468 185 I HA 0.052 4.223 4.170 0.002 0.000 0.284 185 I C -0.831 175.290 176.117 0.006 0.000 1.038 185 I CA -0.438 60.869 61.300 0.011 0.000 1.083 185 I CB 1.617 39.673 38.000 0.093 0.000 1.223 185 I HN 0.045 nan 8.210 nan 0.000 0.443 186 D N 3.592 123.989 120.400 -0.005 0.000 2.636 186 D HA 0.047 4.689 4.640 0.002 0.000 0.270 186 D C -0.301 175.998 176.300 -0.003 0.000 1.430 186 D CA -0.405 53.590 54.000 -0.008 0.000 0.796 186 D CB -0.246 40.543 40.800 -0.018 0.000 1.117 186 D HN 0.518 nan 8.370 nan 0.000 0.480 187 N N -0.448 118.258 118.700 0.009 0.000 2.479 187 N HA 0.499 5.240 4.740 0.002 0.000 0.285 187 N C 1.309 176.824 175.510 0.010 0.000 1.075 187 N CA -0.313 52.748 53.050 0.019 0.000 0.967 187 N CB 1.949 40.457 38.487 0.035 0.000 1.137 187 N HN -0.071 nan 8.380 nan 0.000 0.472 188 A N 2.817 125.638 122.820 0.002 0.000 1.896 188 A HA -0.292 4.030 4.320 0.002 0.000 0.220 188 A C 2.287 179.781 177.584 -0.150 0.000 1.206 188 A CA 2.499 54.485 52.037 -0.085 0.000 0.647 188 A CB -1.697 17.266 19.000 -0.061 0.000 0.828 188 A HN 0.938 nan 8.150 nan 0.000 0.455 189 A N -0.970 121.872 122.820 0.038 0.000 1.892 189 A HA -0.136 4.185 4.320 0.002 0.000 0.218 189 A C 2.475 180.079 177.584 0.033 0.000 1.188 189 A CA 2.441 54.541 52.037 0.105 0.000 0.631 189 A CB -1.003 18.144 19.000 0.245 0.000 0.822 189 A HN 0.531 nan 8.150 nan 0.000 0.447 190 S N -0.612 115.116 115.700 0.046 0.000 2.368 190 S HA -0.107 4.364 4.470 0.002 0.000 0.224 190 S C 1.913 176.541 174.600 0.047 0.000 1.029 190 S CA 1.322 59.558 58.200 0.060 0.000 0.988 190 S CB -0.518 62.725 63.200 0.073 0.000 0.838 190 S HN 0.349 nan 8.310 nan 0.000 0.462 191 V N 2.282 122.203 119.914 0.011 0.000 2.287 191 V HA -0.196 3.926 4.120 0.002 0.000 0.248 191 V C 2.093 178.195 176.094 0.014 0.000 1.053 191 V CA 1.682 63.989 62.300 0.012 0.000 1.027 191 V CB -0.701 31.108 31.823 -0.024 0.000 0.646 191 V HN 0.437 nan 8.190 nan 0.000 0.447 192 I N 0.354 120.883 120.570 -0.069 0.000 2.226 192 I HA -0.244 3.928 4.170 0.002 0.000 0.245 192 I C 2.649 178.796 176.117 0.050 0.000 1.100 192 I CA 1.550 62.807 61.300 -0.072 0.000 1.374 192 I CB -0.584 37.239 38.000 -0.294 0.000 1.057 192 I HN 0.291 nan 8.210 nan 0.000 0.413 193 A N 0.757 123.603 122.820 0.043 0.000 1.898 193 A HA -0.123 4.199 4.320 0.002 0.000 0.216 193 A C 2.286 179.978 177.584 0.180 0.000 1.181 193 A CA 1.342 53.434 52.037 0.093 0.000 0.620 193 A CB -0.747 18.289 19.000 0.060 0.000 0.819 193 A HN 0.383 nan 8.150 nan 0.000 0.442 194 L N -1.049 120.265 121.223 0.152 0.000 2.156 194 L HA -0.183 4.158 4.340 0.002 0.000 0.208 194 L C 2.832 179.816 176.870 0.190 0.000 1.095 194 L CA 1.140 56.082 54.840 0.171 0.000 0.770 194 L CB -0.546 41.624 42.059 0.185 0.000 0.914 194 L HN 0.483 nan 8.230 nan 0.000 0.439 195 Q N -1.031 118.891 119.800 0.203 0.000 2.079 195 Q HA -0.255 4.087 4.340 0.002 0.000 0.200 195 Q C 2.014 178.087 176.000 0.121 0.000 0.974 195 Q CA 1.955 57.864 55.803 0.177 0.000 0.840 195 Q CB -0.256 28.578 28.738 0.160 0.000 0.898 195 Q HN 0.550 nan 8.270 nan 0.000 0.430 196 W N 1.108 122.422 121.300 0.023 0.000 2.355 196 W HA -0.226 4.435 4.660 0.002 0.000 0.309 196 W C 1.817 178.379 176.519 0.072 0.000 1.206 196 W CA 1.107 58.491 57.345 0.064 0.000 1.284 196 W CB -0.240 29.210 29.460 -0.016 0.000 1.145 196 W HN 0.149 nan 8.180 nan 0.000 0.502 197 L N 1.167 122.550 121.223 0.267 0.000 2.083 197 L HA -0.203 4.138 4.340 0.002 0.000 0.209 197 L C 2.429 179.181 176.870 -0.196 0.000 1.083 197 L CA 2.421 57.254 54.840 -0.012 0.000 0.752 197 L CB -1.281 40.751 42.059 -0.045 0.000 0.899 197 L HN 0.121 nan 8.230 nan 0.000 0.433 198 Q N -0.791 118.881 119.800 -0.215 0.000 2.224 198 Q HA -0.104 4.237 4.340 0.002 0.000 0.203 198 Q C 1.980 177.831 176.000 -0.249 0.000 0.970 198 Q CA 1.602 57.181 55.803 -0.374 0.000 0.865 198 Q CB -0.210 28.069 28.738 -0.765 0.000 0.922 198 Q HN 0.613 nan 8.270 nan 0.000 0.445 199 L N -1.457 119.581 121.223 -0.310 0.000 2.375 199 L HA 0.005 4.346 4.340 0.002 0.000 0.215 199 L C 0.726 177.127 176.870 -0.781 0.000 1.108 199 L CA 0.648 55.196 54.840 -0.486 0.000 0.830 199 L CB 0.086 41.839 42.059 -0.510 0.000 0.959 199 L HN 0.269 nan 8.230 nan 0.000 0.457 200 H N -2.776 115.913 119.070 -0.635 0.000 2.916 200 H HA 0.084 4.641 4.556 0.002 0.000 0.262 200 H C 1.658 176.669 175.328 -0.529 0.000 1.178 200 H CA -0.212 55.404 56.048 -0.720 0.000 1.090 200 H CB 0.134 29.137 29.762 -1.266 0.000 1.657 200 H HN 0.232 nan 8.280 nan 0.000 0.601 201 H N 0.231 119.098 119.070 -0.338 0.000 2.352 201 H HA -0.111 4.446 4.556 0.002 0.000 0.299 201 H C 1.281 176.574 175.328 -0.058 0.000 1.097 201 H CA 1.140 57.066 56.048 -0.204 0.000 1.311 201 H CB 0.126 29.797 29.762 -0.152 0.000 1.377 201 H HN 0.247 nan 8.280 nan 0.000 0.504 202 Q N 1.162 120.549 119.800 -0.689 0.000 2.050 202 Q HA -0.007 4.334 4.340 0.002 0.000 0.202 202 Q C 2.700 178.589 176.000 -0.186 0.000 0.980 202 Q CA 1.821 57.396 55.803 -0.380 0.000 0.840 202 Q CB -0.652 27.825 28.738 -0.434 0.000 0.898 202 Q HN 0.641 nan 8.270 nan 0.000 0.424 203 A N 0.408 123.104 122.820 -0.207 0.000 1.933 203 A HA -0.155 4.167 4.320 0.002 0.000 0.218 203 A C 2.075 179.597 177.584 -0.104 0.000 1.175 203 A CA 1.301 53.261 52.037 -0.128 0.000 0.628 203 A CB -0.580 18.348 19.000 -0.120 0.000 0.814 203 A HN 0.353 nan 8.150 nan 0.000 0.444 204 L N 0.033 121.183 121.223 -0.121 0.000 2.093 204 L HA -0.068 4.273 4.340 0.002 0.000 0.208 204 L C 2.235 179.088 176.870 -0.030 0.000 1.085 204 L CA 2.453 57.188 54.840 -0.175 0.000 0.755 204 L CB -0.546 41.416 42.059 -0.162 0.000 0.904 204 L HN 0.475 nan 8.230 nan 0.000 0.435 205 K N -0.816 119.654 120.400 0.116 0.000 2.097 205 K HA -0.162 4.160 4.320 0.002 0.000 0.205 205 K C 1.637 178.312 176.600 0.124 0.000 1.050 205 K CA 1.492 57.892 56.287 0.188 0.000 0.938 205 K CB -0.024 32.584 32.500 0.180 0.000 0.718 205 K HN 0.406 nan 8.250 nan 0.000 0.442 206 N N 1.117 119.849 118.700 0.054 0.000 2.250 206 N HA -0.152 4.589 4.740 0.002 0.000 0.181 206 N C 1.576 177.125 175.510 0.066 0.000 1.017 206 N CA 0.918 53.995 53.050 0.045 0.000 0.866 206 N CB -0.133 38.357 38.487 0.005 0.000 0.985 206 N HN 0.401 nan 8.380 nan 0.000 0.429 207 E N -0.345 119.876 120.200 0.034 0.000 2.051 207 E HA -0.142 4.209 4.350 0.002 0.000 0.192 207 E C 0.591 177.325 176.600 0.223 0.000 0.991 207 E CA 0.884 57.312 56.400 0.047 0.000 0.799 207 E CB 0.013 29.653 29.700 -0.101 0.000 0.748 207 E HN 0.322 nan 8.360 nan 0.000 0.449 208 W N 0.824 122.172 121.300 0.080 0.000 3.256 208 W HA 0.394 5.055 4.660 0.002 0.000 0.269 208 W C 0.781 177.324 176.519 0.040 0.000 1.310 208 W CA -0.283 57.101 57.345 0.065 0.000 1.673 208 W CB -1.007 28.505 29.460 0.086 0.000 1.115 208 W HN 0.039 nan 8.180 nan 0.000 0.686 209 A N 0.000 122.960 122.820 0.234 0.000 2.254 209 A HA 0.000 4.321 4.320 0.002 0.000 0.244 209 A CA 0.000 52.118 52.037 0.136 0.000 0.836 209 A CB 0.000 19.057 19.000 0.095 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486