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 1nby_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSVTPGDSVS LScRASQSIS NNLHWYQQKS HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ SNSWPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVCFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTCEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.274 176.300 -0.044 0.000 2.045 1 D CA 0.000 53.964 54.000 -0.059 0.000 0.868 1 D CB 0.000 40.750 40.800 -0.083 0.000 0.688 2 I N 1.009 121.550 120.570 -0.048 0.000 2.618 2 I HA 0.149 4.319 4.170 -0.000 0.000 0.284 2 I C 0.255 176.349 176.117 -0.038 0.000 1.146 2 I CA -0.196 61.083 61.300 -0.035 0.000 1.425 2 I CB 0.549 38.527 38.000 -0.037 0.000 1.383 2 I HN 0.003 nan 8.210 nan 0.000 0.562 3 V N 7.841 127.743 119.914 -0.019 0.000 2.427 3 V HA 0.377 4.497 4.120 -0.000 0.000 0.286 3 V C 0.091 176.182 176.094 -0.005 0.000 1.034 3 V CA -0.591 61.703 62.300 -0.009 0.000 0.893 3 V CB 1.531 33.355 31.823 0.002 0.000 0.982 3 V HN 0.449 nan 8.190 nan 0.000 0.452 4 L N 4.385 125.605 121.223 -0.005 0.000 2.305 4 L HA 0.553 4.893 4.340 -0.000 0.000 0.284 4 L C -0.027 176.860 176.870 0.029 0.000 1.013 4 L CA -0.193 54.643 54.840 -0.006 0.000 0.819 4 L CB 1.903 43.928 42.059 -0.055 0.000 1.227 4 L HN 0.586 nan 8.230 nan 0.000 0.417 5 T N 2.680 117.259 114.554 0.043 0.000 2.770 5 T HA 0.386 4.736 4.350 -0.000 0.000 0.283 5 T C -0.323 174.424 174.700 0.078 0.000 0.988 5 T CA -0.569 61.565 62.100 0.056 0.000 0.957 5 T CB 1.432 70.330 68.868 0.050 0.000 0.930 5 T HN 0.475 nan 8.240 nan 0.000 0.443 6 Q N 1.557 121.409 119.800 0.087 0.000 2.235 6 Q HA 0.716 5.056 4.340 -0.000 0.000 0.256 6 Q C -0.517 175.541 176.000 0.097 0.000 0.951 6 Q CA -0.712 55.163 55.803 0.119 0.000 0.890 6 Q CB 1.991 30.811 28.738 0.137 0.000 1.279 6 Q HN 0.601 nan 8.270 nan 0.000 0.444 7 S N 1.511 117.276 115.700 0.108 0.000 2.541 7 S HA 0.650 5.120 4.470 -0.000 0.000 0.271 7 S C -2.707 171.935 174.600 0.071 0.000 1.133 7 S CA -1.389 56.855 58.200 0.074 0.000 0.876 7 S CB 1.388 64.625 63.200 0.061 0.000 1.105 7 S HN 0.283 nan 8.310 nan 0.000 0.470 8 P HA 0.413 nan 4.420 nan 0.000 0.278 8 P C 0.200 177.520 177.300 0.034 0.000 1.266 8 P CA -0.432 62.688 63.100 0.034 0.000 0.807 8 P CB 0.537 32.251 31.700 0.023 0.000 1.094 9 A N 0.109 122.941 122.820 0.019 0.000 1.933 9 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 9 A C 0.717 178.306 177.584 0.009 0.000 1.175 9 A CA 1.795 53.837 52.037 0.009 0.000 0.628 9 A CB -0.932 18.064 19.000 -0.007 0.000 0.814 9 A HN 0.587 nan 8.150 nan 0.000 0.444 10 T N -0.192 114.369 114.554 0.013 0.000 2.894 10 T HA 0.554 4.904 4.350 -0.000 0.000 0.309 10 T C -1.508 173.218 174.700 0.042 0.000 1.208 10 T CA -0.392 61.725 62.100 0.028 0.000 1.016 10 T CB 1.883 70.754 68.868 0.006 0.000 1.192 10 T HN 0.656 nan 8.240 nan 0.000 0.491 11 L N -0.449 120.819 121.223 0.074 0.000 2.526 11 L HA 0.813 5.153 4.340 -0.000 0.000 0.263 11 L C -1.040 175.912 176.870 0.136 0.000 0.943 11 L CA -0.842 54.046 54.840 0.080 0.000 0.859 11 L CB 0.953 43.043 42.059 0.052 0.000 1.313 11 L HN 0.549 nan 8.230 nan 0.000 0.406 12 S N 3.003 118.790 115.700 0.144 0.000 2.433 12 S HA 0.881 5.351 4.470 -0.000 0.000 0.310 12 S C 0.140 174.850 174.600 0.182 0.000 1.097 12 S CA -0.415 57.906 58.200 0.202 0.000 1.103 12 S CB 1.599 64.946 63.200 0.244 0.000 0.992 12 S HN 0.963 nan 8.310 nan 0.000 0.469 13 V N 0.922 120.979 119.914 0.237 0.000 3.160 13 V HA 0.774 4.894 4.120 -0.000 0.000 0.310 13 V C -0.373 175.853 176.094 0.221 0.000 1.181 13 V CA -0.872 61.541 62.300 0.189 0.000 1.047 13 V CB 1.697 33.605 31.823 0.142 0.000 1.068 13 V HN 0.591 nan 8.190 nan 0.000 0.441 14 T N 2.872 117.512 114.554 0.145 0.000 2.829 14 T HA 0.557 4.907 4.350 -0.000 0.000 0.282 14 T C -2.740 172.054 174.700 0.156 0.000 0.990 14 T CA -1.054 61.121 62.100 0.125 0.000 1.028 14 T CB 1.332 70.232 68.868 0.054 0.000 0.951 14 T HN 0.723 nan 8.240 nan 0.000 0.460 15 P HA 0.210 nan 4.420 nan 0.000 0.262 15 P C 1.023 178.354 177.300 0.051 0.000 1.182 15 P CA 1.036 64.226 63.100 0.149 0.000 0.761 15 P CB 0.334 32.136 31.700 0.171 0.000 0.795 16 G N 2.114 110.914 108.800 0.001 0.000 2.284 16 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.216 16 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.216 16 G C -0.016 174.863 174.900 -0.034 0.000 1.009 16 G CA -0.393 44.694 45.100 -0.021 0.000 0.625 16 G HN 0.490 nan 8.290 nan 0.000 0.501 17 D N 0.846 121.234 120.400 -0.020 0.000 2.357 17 D HA 0.541 5.181 4.640 -0.000 0.000 0.242 17 D C 0.311 176.568 176.300 -0.072 0.000 1.153 17 D CA 0.706 54.688 54.000 -0.030 0.000 0.918 17 D CB 1.569 42.367 40.800 -0.003 0.000 1.181 17 D HN 0.208 nan 8.370 nan 0.000 0.435 18 S N -0.123 115.531 115.700 -0.077 0.000 2.549 18 S HA 0.702 5.172 4.470 -0.000 0.000 0.297 18 S C -0.592 173.943 174.600 -0.108 0.000 1.115 18 S CA -0.642 57.491 58.200 -0.112 0.000 1.059 18 S CB 0.729 63.868 63.200 -0.101 0.000 1.046 18 S HN 0.296 nan 8.310 nan 0.000 0.506 19 V N 1.086 120.912 119.914 -0.147 0.000 3.130 19 V HA 0.906 5.026 4.120 -0.000 0.000 0.310 19 V C -0.769 175.227 176.094 -0.164 0.000 1.158 19 V CA -0.711 61.506 62.300 -0.138 0.000 1.029 19 V CB 1.750 33.484 31.823 -0.149 0.000 1.057 19 V HN 0.725 nan 8.190 nan 0.000 0.436 20 S N 2.324 117.942 115.700 -0.137 0.000 2.672 20 S HA 0.737 5.207 4.470 -0.000 0.000 0.291 20 S C -0.792 173.733 174.600 -0.124 0.000 1.145 20 S CA -0.535 57.580 58.200 -0.142 0.000 1.013 20 S CB 1.093 64.240 63.200 -0.089 0.000 1.017 20 S HN 0.733 nan 8.310 nan 0.000 0.487 21 L N 2.435 123.547 121.223 -0.185 0.000 2.307 21 L HA 0.628 4.968 4.340 -0.000 0.000 0.284 21 L C 0.376 177.276 176.870 0.051 0.000 1.023 21 L CA -0.599 54.184 54.840 -0.095 0.000 0.810 21 L CB 1.768 43.720 42.059 -0.178 0.000 1.231 21 L HN 0.573 nan 8.230 nan 0.000 0.423 22 S N 2.052 117.853 115.700 0.168 0.000 2.541 22 S HA 0.526 4.996 4.470 -0.000 0.000 0.283 22 S C -0.788 174.035 174.600 0.372 0.000 1.196 22 S CA -0.482 57.872 58.200 0.257 0.000 1.062 22 S CB 1.365 64.652 63.200 0.145 0.000 1.009 22 S HN 0.752 nan 8.310 nan 0.000 0.502 23 c N 5.652 124.495 118.600 0.405 0.000 2.516 23 c HA 0.709 5.279 4.570 -0.000 0.000 0.338 23 c C -0.846 173.403 174.090 0.266 0.000 1.132 23 c CA -0.557 55.928 56.329 0.262 0.000 1.310 23 c CB 0.036 42.569 42.510 0.039 0.000 1.898 23 c HN 1.081 nan 8.230 nan 0.000 0.452 24 R N 3.688 124.291 120.500 0.171 0.000 2.599 24 R HA 0.769 5.109 4.340 -0.000 0.000 0.295 24 R C -0.401 175.972 176.300 0.122 0.000 0.963 24 R CA -0.198 56.000 56.100 0.163 0.000 0.883 24 R CB 1.971 32.331 30.300 0.102 0.000 1.171 24 R HN 0.858 nan 8.270 nan 0.000 0.450 25 A N 0.879 123.791 122.820 0.153 0.000 2.306 25 A HA 0.292 4.611 4.320 -0.000 0.000 0.314 25 A C 0.911 178.533 177.584 0.064 0.000 1.164 25 A CA -0.555 51.539 52.037 0.096 0.000 0.822 25 A CB 1.034 20.117 19.000 0.139 0.000 1.130 25 A HN 0.884 nan 8.150 nan 0.000 0.496 26 S N 1.161 116.882 115.700 0.036 0.000 2.489 26 S HA 0.032 4.502 4.470 -0.000 0.000 0.228 26 S C 0.525 175.141 174.600 0.026 0.000 0.995 26 S CA 0.683 58.899 58.200 0.027 0.000 0.934 26 S CB -0.219 62.990 63.200 0.015 0.000 0.771 26 S HN 0.744 nan 8.310 nan 0.000 0.522 27 Q N 0.646 120.465 119.800 0.033 0.000 2.421 27 Q HA 0.515 4.855 4.340 -0.000 0.000 0.280 27 Q C -1.135 174.896 176.000 0.052 0.000 1.085 27 Q CA -0.632 55.191 55.803 0.033 0.000 0.807 27 Q CB 1.940 30.693 28.738 0.025 0.000 1.405 27 Q HN 0.193 nan 8.270 nan 0.000 0.419 28 S N 1.187 116.917 115.700 0.050 0.000 2.549 28 S HA 0.163 4.633 4.470 -0.000 0.000 0.286 28 S C 0.506 175.157 174.600 0.084 0.000 1.314 28 S CA -0.134 58.108 58.200 0.069 0.000 1.062 28 S CB 0.013 63.242 63.200 0.048 0.000 0.865 28 S HN 0.598 nan 8.310 nan 0.000 0.498 29 I N 2.425 123.076 120.570 0.135 0.000 3.966 29 I HA 0.356 4.526 4.170 -0.000 0.000 0.324 29 I C 0.711 176.910 176.117 0.137 0.000 1.517 29 I CA -0.296 61.064 61.300 0.100 0.000 1.117 29 I CB -0.287 37.725 38.000 0.020 0.000 1.190 29 I HN 0.728 nan 8.210 nan 0.000 0.466 30 S N 3.921 119.717 115.700 0.160 0.000 4.150 30 S HA -0.389 4.081 4.470 -0.000 0.000 0.551 30 S C 0.937 175.682 174.600 0.243 0.000 1.874 30 S CA 2.619 60.909 58.200 0.151 0.000 4.241 30 S CB -1.650 61.611 63.200 0.102 0.000 0.292 30 S HN 0.976 nan 8.310 nan 0.000 0.469 31 N N 0.704 119.519 118.700 0.191 0.000 2.187 31 N HA 0.290 5.030 4.740 -0.000 0.000 0.212 31 N C -0.268 175.304 175.510 0.102 0.000 1.152 31 N CA 0.085 53.271 53.050 0.226 0.000 0.872 31 N CB -0.283 38.323 38.487 0.199 0.000 1.025 31 N HN 0.514 nan 8.380 nan 0.000 0.514 32 N N 1.496 120.199 118.700 0.005 0.000 3.254 32 N HA 0.110 4.850 4.740 -0.000 0.000 0.308 32 N C -1.334 173.776 175.510 -0.667 0.000 1.281 32 N CA -0.064 52.872 53.050 -0.190 0.000 1.212 32 N CB 0.374 38.855 38.487 -0.011 0.000 1.478 32 N HN 0.278 nan 8.380 nan 0.000 0.548 33 L N 1.636 122.282 121.223 -0.962 0.000 2.410 33 L HA 0.445 4.785 4.340 -0.000 0.000 0.270 33 L C -1.167 174.974 176.870 -1.215 0.000 0.983 33 L CA -0.574 53.561 54.840 -1.176 0.000 0.822 33 L CB 1.247 42.389 42.059 -1.527 0.000 1.285 33 L HN 0.382 nan 8.230 nan 0.000 0.409 34 H N 2.810 121.531 119.070 -0.582 0.000 2.679 34 H HA 0.358 4.914 4.556 -0.000 0.000 0.367 34 H C -1.551 173.521 175.328 -0.426 0.000 1.162 34 H CA -0.419 55.367 56.048 -0.436 0.000 1.181 34 H CB 1.594 31.104 29.762 -0.420 0.000 1.693 34 H HN 0.585 nan 8.280 nan 0.000 0.538 35 W N 1.437 122.687 121.300 -0.083 0.000 2.587 35 W HA 0.401 5.060 4.660 -0.000 0.000 0.324 35 W C -0.847 175.601 176.519 -0.118 0.000 1.040 35 W CA -0.502 56.845 57.345 0.003 0.000 1.222 35 W CB 1.062 30.546 29.460 0.040 0.000 1.381 35 W HN 0.414 nan 8.180 nan 0.000 0.483 36 Y N 1.463 122.004 120.300 0.401 0.000 2.524 36 Y HA 0.373 4.923 4.550 -0.000 0.000 0.344 36 Y C 0.058 176.090 175.900 0.222 0.000 1.012 36 Y CA -1.156 57.101 58.100 0.262 0.000 1.068 36 Y CB 2.238 40.851 38.460 0.255 0.000 1.249 36 Y HN 0.304 nan 8.280 nan 0.000 0.468 37 Q N 2.481 122.388 119.800 0.179 0.000 2.342 37 Q HA 0.446 4.786 4.340 -0.000 0.000 0.267 37 Q C -1.672 174.305 176.000 -0.037 0.000 1.038 37 Q CA -0.933 54.746 55.803 -0.207 0.000 0.832 37 Q CB 2.074 30.608 28.738 -0.340 0.000 1.323 37 Q HN 0.795 nan 8.270 nan 0.000 0.448 38 Q N 3.426 123.172 119.800 -0.091 0.000 2.350 38 Q HA 0.335 4.675 4.340 -0.000 0.000 0.255 38 Q C -1.435 174.542 176.000 -0.038 0.000 0.951 38 Q CA -0.510 55.303 55.803 0.017 0.000 0.751 38 Q CB 1.390 30.220 28.738 0.154 0.000 1.296 38 Q HN 0.526 nan 8.270 nan 0.000 0.453 39 K N 1.183 121.560 120.400 -0.038 0.000 2.098 39 K HA 0.381 4.701 4.320 -0.000 0.000 0.244 39 K C -0.145 176.431 176.600 -0.041 0.000 1.014 39 K CA -0.651 55.617 56.287 -0.031 0.000 0.917 39 K CB 0.930 33.425 32.500 -0.008 0.000 1.072 39 K HN 0.511 nan 8.250 nan 0.000 0.477 40 S N 1.251 116.892 115.700 -0.098 0.000 2.563 40 S HA -0.029 4.441 4.470 -0.000 0.000 0.294 40 S C -0.080 174.374 174.600 -0.244 0.000 1.279 40 S CA 0.283 58.315 58.200 -0.281 0.000 1.069 40 S CB -0.457 62.467 63.200 -0.460 0.000 0.828 40 S HN 0.759 nan 8.310 nan 0.000 0.497 41 H N -0.346 118.742 119.070 0.030 0.000 2.820 41 H HA -0.169 4.387 4.556 -0.000 0.000 0.295 41 H C 0.090 175.426 175.328 0.014 0.000 1.187 41 H CA 0.887 56.947 56.048 0.020 0.000 1.144 41 H CB -1.319 28.455 29.762 0.020 0.000 1.354 41 H HN 0.630 nan 8.280 nan 0.000 0.395 42 E N -0.236 120.016 120.200 0.086 0.000 2.410 42 E HA 0.555 4.905 4.350 -0.000 0.000 0.269 42 E C -0.413 176.204 176.600 0.029 0.000 0.937 42 E CA -0.914 55.518 56.400 0.053 0.000 0.793 42 E CB 2.069 31.790 29.700 0.036 0.000 1.314 42 E HN 0.097 nan 8.360 nan 0.000 0.447 43 S N 1.366 117.076 115.700 0.018 0.000 2.652 43 S HA 0.385 4.855 4.470 -0.000 0.000 0.270 43 S C -2.342 172.260 174.600 0.004 0.000 1.243 43 S CA -1.122 57.075 58.200 -0.005 0.000 0.999 43 S CB 0.616 63.814 63.200 -0.004 0.000 0.973 43 S HN 0.279 nan 8.310 nan 0.000 0.544 44 P HA 0.211 nan 4.420 nan 0.000 0.267 44 P C -0.673 176.726 177.300 0.166 0.000 1.200 44 P CA -0.116 63.008 63.100 0.039 0.000 0.772 44 P CB 0.399 31.997 31.700 -0.169 0.000 0.855 45 R N 2.960 123.606 120.500 0.243 0.000 2.513 45 R HA 0.404 4.744 4.340 -0.000 0.000 0.301 45 R C -0.882 175.488 176.300 0.116 0.000 0.968 45 R CA -0.771 55.426 56.100 0.161 0.000 0.872 45 R CB 0.737 31.054 30.300 0.027 0.000 1.177 45 R HN 0.455 nan 8.270 nan 0.000 0.444 46 L N 6.867 128.064 121.223 -0.043 0.000 2.477 46 L HA 0.082 4.422 4.340 -0.000 0.000 0.272 46 L C 0.134 176.859 176.870 -0.242 0.000 1.157 46 L CA 0.287 54.861 54.840 -0.444 0.000 0.889 46 L CB 0.723 42.559 42.059 -0.372 0.000 1.158 46 L HN 0.913 nan 8.230 nan 0.000 0.473 47 L N 5.722 126.812 121.223 -0.222 0.000 2.445 47 L HA 0.254 4.594 4.340 -0.000 0.000 0.207 47 L C 0.048 176.886 176.870 -0.054 0.000 1.053 47 L CA 0.240 54.982 54.840 -0.162 0.000 0.841 47 L CB 0.423 42.346 42.059 -0.227 0.000 1.074 47 L HN 0.472 nan 8.230 nan 0.000 0.479 48 I N 0.966 121.547 120.570 0.018 0.000 2.619 48 I HA 0.262 4.432 4.170 -0.000 0.000 0.292 48 I C -0.648 175.526 176.117 0.095 0.000 1.100 48 I CA -0.490 60.871 61.300 0.101 0.000 1.043 48 I CB 2.013 40.139 38.000 0.210 0.000 1.239 48 I HN 0.156 nan 8.210 nan 0.000 0.420 49 K N 4.042 124.506 120.400 0.108 0.000 2.267 49 K HA 0.569 4.889 4.320 -0.000 0.000 0.246 49 K C -1.120 175.606 176.600 0.209 0.000 0.954 49 K CA -0.673 55.699 56.287 0.141 0.000 0.824 49 K CB 1.399 33.936 32.500 0.062 0.000 1.167 49 K HN 0.327 nan 8.250 nan 0.000 0.431 50 Y N 0.872 121.295 120.300 0.204 0.000 3.001 50 Y HA -0.330 4.220 4.550 -0.000 0.000 0.199 50 Y C 1.113 177.029 175.900 0.027 0.000 1.320 50 Y CA 1.037 59.147 58.100 0.017 0.000 0.974 50 Y CB -2.411 36.099 38.460 0.084 0.000 1.291 50 Y HN 1.062 nan 8.280 nan 0.000 0.465 51 A N -1.317 121.531 122.820 0.047 0.000 2.621 51 A HA -0.409 3.910 4.320 -0.000 0.000 0.235 51 A C 1.741 179.487 177.584 0.270 0.000 0.477 51 A CA 3.047 55.208 52.037 0.207 0.000 1.115 51 A CB -2.011 17.190 19.000 0.336 0.000 1.400 51 A HN 1.753 nan 8.150 nan 0.000 0.691 52 S N -1.669 114.159 115.700 0.213 0.000 2.820 52 S HA 0.361 4.831 4.470 -0.000 0.000 0.265 52 S C 0.074 174.757 174.600 0.138 0.000 1.043 52 S CA 0.474 58.774 58.200 0.167 0.000 1.245 52 S CB 0.031 63.313 63.200 0.137 0.000 1.187 52 S HN 0.733 nan 8.310 nan 0.000 0.673 53 Q N 2.243 122.140 119.800 0.161 0.000 2.304 53 Q HA 0.472 4.812 4.340 -0.000 0.000 0.260 53 Q C -0.522 175.546 176.000 0.113 0.000 0.965 53 Q CA -0.081 55.804 55.803 0.137 0.000 0.898 53 Q CB 1.027 29.871 28.738 0.177 0.000 1.196 53 Q HN 0.292 nan 8.270 nan 0.000 0.402 54 S N 2.203 117.954 115.700 0.085 0.000 2.592 54 S HA 0.353 4.823 4.470 -0.000 0.000 0.271 54 S C 0.072 174.708 174.600 0.061 0.000 1.326 54 S CA -0.363 57.879 58.200 0.071 0.000 1.024 54 S CB 0.458 63.693 63.200 0.059 0.000 0.921 54 S HN 0.388 nan 8.310 nan 0.000 0.527 55 I N 1.608 122.206 120.570 0.048 0.000 2.436 55 I HA 0.216 4.386 4.170 -0.000 0.000 0.289 55 I C 0.308 176.444 176.117 0.031 0.000 1.010 55 I CA -0.400 60.920 61.300 0.033 0.000 1.098 55 I CB 1.887 39.893 38.000 0.010 0.000 1.266 55 I HN 0.493 nan 8.210 nan 0.000 0.434 56 S N 4.262 119.980 115.700 0.029 0.000 2.544 56 S HA 0.310 4.780 4.470 -0.000 0.000 0.290 56 S C 1.070 175.686 174.600 0.026 0.000 1.276 56 S CA 1.143 59.360 58.200 0.028 0.000 1.075 56 S CB 0.095 63.310 63.200 0.025 0.000 0.849 56 S HN 1.089 nan 8.310 nan 0.000 0.494 57 G N 4.056 112.875 108.800 0.031 0.000 2.213 57 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.226 57 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.226 57 G C 0.016 174.939 174.900 0.039 0.000 0.992 57 G CA -0.071 45.048 45.100 0.031 0.000 0.632 57 G HN 0.642 nan 8.290 nan 0.000 0.511 58 I N 2.187 122.784 120.570 0.045 0.000 2.353 58 I HA 0.356 4.526 4.170 -0.000 0.000 0.293 58 I C -1.669 174.529 176.117 0.136 0.000 0.992 58 I CA -2.708 58.630 61.300 0.063 0.000 1.268 58 I CB 0.602 38.617 38.000 0.026 0.000 1.387 58 I HN -0.129 nan 8.210 nan 0.000 0.478 59 P HA -0.011 nan 4.420 nan 0.000 0.264 59 P C 0.932 178.344 177.300 0.188 0.000 1.179 59 P CA 0.159 63.382 63.100 0.205 0.000 0.763 59 P CB 0.477 32.336 31.700 0.265 0.000 0.806 60 S N 3.175 118.921 115.700 0.076 0.000 2.474 60 S HA -0.193 4.276 4.470 -0.000 0.000 0.235 60 S C 1.476 176.063 174.600 -0.021 0.000 0.997 60 S CA 0.622 58.845 58.200 0.038 0.000 0.949 60 S CB -0.626 62.580 63.200 0.010 0.000 0.766 60 S HN 0.584 nan 8.310 nan 0.000 0.517 61 R N -0.119 120.312 120.500 -0.115 0.000 2.285 61 R HA 0.122 4.462 4.340 -0.000 0.000 0.213 61 R C -0.514 175.547 176.300 -0.399 0.000 1.068 61 R CA 0.367 56.295 56.100 -0.286 0.000 1.004 61 R CB -0.596 29.455 30.300 -0.414 0.000 0.873 61 R HN 0.410 nan 8.270 nan 0.000 0.467 62 F N 2.000 121.913 119.950 -0.063 0.000 2.410 62 F HA 0.321 4.848 4.527 -0.000 0.000 0.349 62 F C 0.415 176.167 175.800 -0.079 0.000 1.117 62 F CA -0.428 57.520 58.000 -0.086 0.000 1.104 62 F CB 1.672 40.643 39.000 -0.049 0.000 1.122 62 F HN 0.068 nan 8.300 nan 0.000 0.483 63 S N 1.476 117.202 115.700 0.042 0.000 2.556 63 S HA 0.933 5.403 4.470 -0.000 0.000 0.271 63 S C -0.721 173.852 174.600 -0.045 0.000 1.135 63 S CA -0.826 57.380 58.200 0.011 0.000 0.858 63 S CB 1.794 64.987 63.200 -0.013 0.000 1.114 63 S HN 0.909 nan 8.310 nan 0.000 0.468 64 G N 0.325 109.132 108.800 0.010 0.000 2.519 64 G HA2 0.746 4.706 3.960 -0.000 0.000 0.307 64 G HA3 0.746 4.706 3.960 -0.000 0.000 0.307 64 G C -0.719 174.243 174.900 0.104 0.000 1.266 64 G CA -0.451 44.669 45.100 0.034 0.000 0.970 64 G HN 1.584 nan 8.290 nan 0.000 0.481 65 S N -0.713 115.074 115.700 0.146 0.000 2.638 65 S HA 0.960 5.430 4.470 -0.000 0.000 0.274 65 S C -0.036 174.671 174.600 0.180 0.000 1.157 65 S CA 0.056 58.334 58.200 0.131 0.000 0.826 65 S CB 1.731 64.962 63.200 0.052 0.000 1.139 65 S HN 2.667 nan 8.310 nan 0.000 0.474 66 G N 0.041 108.881 108.800 0.066 0.000 2.497 66 G HA2 0.454 4.414 3.960 -0.000 0.000 0.686 66 G HA3 0.454 4.414 3.960 -0.000 0.000 0.686 66 G C -0.583 174.203 174.900 -0.190 0.000 1.288 66 G CA -0.023 45.002 45.100 -0.125 0.000 0.899 66 G HN 2.417 nan 8.290 nan 0.000 0.608 67 S N -1.113 114.268 115.700 -0.530 0.000 2.578 67 S HA 0.947 5.417 4.470 -0.000 0.000 0.272 67 S C 1.022 175.366 174.600 -0.426 0.000 1.145 67 S CA 0.699 58.717 58.200 -0.303 0.000 0.835 67 S CB 1.288 64.446 63.200 -0.071 0.000 1.104 67 S HN 3.118 nan 8.310 nan 0.000 0.458 68 G N 1.619 110.354 108.800 -0.108 0.000 3.377 68 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.304 68 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.304 68 G C 0.829 175.734 174.900 0.010 0.000 1.366 68 G CA 1.401 46.474 45.100 -0.044 0.000 1.020 68 G HN 2.312 nan 8.290 nan 0.000 0.621 69 T N -2.289 112.190 114.554 -0.124 0.000 3.058 69 T HA 0.484 4.834 4.350 -0.000 0.000 0.278 69 T C -0.002 174.654 174.700 -0.074 0.000 0.974 69 T CA 1.182 63.297 62.100 0.026 0.000 0.893 69 T CB 0.897 69.781 68.868 0.027 0.000 1.138 69 T HN 0.637 nan 8.240 nan 0.000 0.529 70 D N 0.520 120.649 120.400 -0.451 0.000 2.471 70 D HA 0.570 5.210 4.640 -0.000 0.000 0.245 70 D C -1.360 174.577 176.300 -0.605 0.000 1.116 70 D CA -0.575 53.230 54.000 -0.325 0.000 0.853 70 D CB 0.698 41.384 40.800 -0.191 0.000 1.123 70 D HN 0.164 nan 8.370 nan 0.000 0.540 71 F N 1.166 121.186 119.950 0.117 0.000 2.577 71 F HA 0.612 5.139 4.527 0.000 0.000 0.318 71 F C 0.289 176.274 175.800 0.308 0.000 1.065 71 F CA -0.772 57.355 58.000 0.212 0.000 0.929 71 F CB 2.593 41.733 39.000 0.234 0.000 1.237 71 F HN -0.003 nan 8.300 nan 0.000 0.468 72 T N 2.934 117.753 114.554 0.441 0.000 2.921 72 T HA 0.511 4.861 4.350 -0.000 0.000 0.297 72 T C -1.635 172.998 174.700 -0.112 0.000 1.013 72 T CA -0.447 61.760 62.100 0.179 0.000 0.990 72 T CB 1.701 70.599 68.868 0.050 0.000 1.023 72 T HN 0.448 nan 8.240 nan 0.000 0.447 73 L N 3.026 123.880 121.223 -0.615 0.000 2.296 73 L HA 0.747 5.087 4.340 -0.000 0.000 0.286 73 L C -0.435 176.131 176.870 -0.506 0.000 1.023 73 L CA 0.127 54.377 54.840 -0.984 0.000 0.812 73 L CB 1.325 42.259 42.059 -1.876 0.000 1.223 73 L HN 0.582 nan 8.230 nan 0.000 0.421 74 S N 5.694 121.197 115.700 -0.327 0.000 2.501 74 S HA 0.718 5.188 4.470 -0.000 0.000 0.301 74 S C -0.514 173.939 174.600 -0.246 0.000 1.096 74 S CA -0.410 57.645 58.200 -0.241 0.000 1.063 74 S CB 1.274 64.377 63.200 -0.161 0.000 1.042 74 S HN 0.518 nan 8.310 nan 0.000 0.494 75 I N 2.860 123.257 120.570 -0.288 0.000 2.439 75 I HA 0.284 4.454 4.170 -0.000 0.000 0.285 75 I C -0.483 175.443 176.117 -0.318 0.000 1.021 75 I CA -0.689 60.371 61.300 -0.400 0.000 1.091 75 I CB 1.421 39.139 38.000 -0.470 0.000 1.242 75 I HN 0.420 nan 8.210 nan 0.000 0.439 76 N N 5.319 123.834 118.700 -0.308 0.000 2.399 76 N HA 0.063 4.803 4.740 -0.000 0.000 0.259 76 N C -0.131 175.249 175.510 -0.218 0.000 1.160 76 N CA 0.432 53.353 53.050 -0.215 0.000 0.946 76 N CB 0.742 39.123 38.487 -0.177 0.000 1.156 76 N HN 0.784 nan 8.380 nan 0.000 0.489 77 S N 0.083 115.681 115.700 -0.170 0.000 3.349 77 S HA -0.165 4.304 4.470 -0.000 0.000 0.437 77 S C 0.116 174.603 174.600 -0.188 0.000 0.771 77 S CA -0.339 57.775 58.200 -0.143 0.000 1.354 77 S CB -1.945 61.193 63.200 -0.104 0.000 1.126 77 S HN 0.260 nan 8.310 nan 0.000 0.687 78 V N 3.698 123.492 119.914 -0.201 0.000 2.694 78 V HA 0.154 4.273 4.120 -0.000 0.000 0.306 78 V C 1.079 177.061 176.094 -0.186 0.000 1.054 78 V CA 0.414 62.558 62.300 -0.261 0.000 1.161 78 V CB 0.425 32.070 31.823 -0.297 0.000 0.916 78 V HN 0.834 nan 8.190 nan 0.000 0.490 79 E N 1.799 121.884 120.200 -0.191 0.000 2.232 79 E HA 0.246 4.596 4.350 -0.000 0.000 0.264 79 E C 1.048 177.642 176.600 -0.011 0.000 0.973 79 E CA -0.429 55.928 56.400 -0.070 0.000 0.849 79 E CB 1.500 31.174 29.700 -0.043 0.000 1.198 79 E HN 0.656 nan 8.360 nan 0.000 0.407 80 T N 0.735 115.361 114.554 0.120 0.000 2.822 80 T HA -0.168 4.181 4.350 -0.000 0.000 0.270 80 T C 1.094 175.955 174.700 0.268 0.000 1.064 80 T CA 1.805 64.064 62.100 0.266 0.000 1.131 80 T CB 0.114 69.081 68.868 0.164 0.000 0.858 80 T HN 0.427 nan 8.240 nan 0.000 0.483 81 E N -0.126 120.157 120.200 0.139 0.000 2.465 81 E HA 0.015 4.365 4.350 -0.000 0.000 0.191 81 E C 0.438 177.109 176.600 0.118 0.000 1.053 81 E CA 0.217 56.698 56.400 0.136 0.000 0.869 81 E CB -0.001 29.760 29.700 0.102 0.000 0.977 81 E HN 0.452 nan 8.360 nan 0.000 0.483 82 D N 0.470 120.879 120.400 0.015 0.000 2.339 82 D HA 0.104 4.744 4.640 -0.000 0.000 0.217 82 D C -0.278 175.997 176.300 -0.042 0.000 1.050 82 D CA -0.007 54.005 54.000 0.021 0.000 0.856 82 D CB -0.198 40.564 40.800 -0.064 0.000 0.922 82 D HN 0.123 nan 8.370 nan 0.000 0.518 83 F N 0.849 120.898 119.950 0.165 0.000 2.484 83 F HA 0.464 4.991 4.527 -0.000 0.000 0.360 83 F C 1.605 177.468 175.800 0.106 0.000 1.101 83 F CA 0.474 58.566 58.000 0.152 0.000 1.251 83 F CB 1.217 40.272 39.000 0.091 0.000 1.132 83 F HN -0.037 nan 8.300 nan 0.000 0.570 84 G N 2.476 111.436 108.800 0.266 0.000 2.398 84 G HA2 0.198 4.157 3.960 -0.000 0.000 0.251 84 G HA3 0.198 4.157 3.960 -0.000 0.000 0.251 84 G C -1.602 173.306 174.900 0.015 0.000 1.277 84 G CA -1.138 44.013 45.100 0.085 0.000 0.927 84 G HN 0.234 nan 8.290 nan 0.000 0.477 85 M N 0.181 119.695 119.600 -0.144 0.000 2.367 85 M HA 0.623 5.103 4.480 -0.000 0.000 0.339 85 M C -1.345 174.667 176.300 -0.479 0.000 1.177 85 M CA -0.494 54.664 55.300 -0.235 0.000 1.068 85 M CB 1.066 33.523 32.600 -0.237 0.000 1.602 85 M HN 0.504 nan 8.290 nan 0.000 0.457 86 Y N 1.737 121.914 120.300 -0.206 0.000 2.391 86 Y HA 0.597 5.147 4.550 -0.000 0.000 0.341 86 Y C -0.924 174.935 175.900 -0.069 0.000 0.965 86 Y CA -0.471 57.648 58.100 0.031 0.000 1.067 86 Y CB 1.637 40.176 38.460 0.132 0.000 1.199 86 Y HN 0.468 nan 8.280 nan 0.000 0.450 87 F N 1.819 122.023 119.950 0.423 0.000 2.577 87 F HA 0.680 5.207 4.527 -0.000 0.000 0.318 87 F C -0.209 175.725 175.800 0.223 0.000 1.065 87 F CA -1.191 56.996 58.000 0.312 0.000 0.929 87 F CB 1.450 40.603 39.000 0.255 0.000 1.237 87 F HN 0.531 nan 8.300 nan 0.000 0.468 88 c N 0.935 119.589 118.600 0.089 0.000 2.454 88 c HA 0.844 5.414 4.570 -0.000 0.000 0.336 88 c C -0.783 173.184 174.090 -0.204 0.000 1.189 88 c CA -0.644 55.404 56.329 -0.468 0.000 1.877 88 c CB 1.476 43.322 42.510 -1.107 0.000 2.348 88 c HN 0.880 nan 8.230 nan 0.000 0.508 89 Q N 1.514 121.102 119.800 -0.354 0.000 2.315 89 Q HA 0.491 4.831 4.340 -0.000 0.000 0.273 89 Q C -1.461 174.247 176.000 -0.486 0.000 1.053 89 Q CA -0.045 55.462 55.803 -0.494 0.000 0.817 89 Q CB 2.340 30.697 28.738 -0.635 0.000 1.326 89 Q HN 0.974 nan 8.270 nan 0.000 0.423 90 Q N 0.701 120.224 119.800 -0.463 0.000 2.235 90 Q HA 0.546 4.886 4.340 -0.000 0.000 0.256 90 Q C -0.382 175.389 176.000 -0.381 0.000 0.951 90 Q CA -0.367 55.185 55.803 -0.419 0.000 0.890 90 Q CB 1.851 30.403 28.738 -0.309 0.000 1.279 90 Q HN 0.533 nan 8.270 nan 0.000 0.444 91 S N 0.362 115.850 115.700 -0.353 0.000 2.846 91 S HA 0.154 4.623 4.470 -0.000 0.000 0.249 91 S C 0.508 175.091 174.600 -0.028 0.000 1.028 91 S CA -0.097 57.823 58.200 -0.467 0.000 1.043 91 S CB -0.234 62.626 63.200 -0.566 0.000 0.990 91 S HN 0.688 nan 8.310 nan 0.000 0.564 92 N N 2.223 120.923 118.700 -0.000 0.000 2.142 92 N HA 0.045 4.785 4.740 -0.000 0.000 0.186 92 N C 0.345 175.947 175.510 0.154 0.000 1.023 92 N CA 1.234 54.331 53.050 0.078 0.000 0.852 92 N CB 0.179 38.687 38.487 0.036 0.000 0.998 92 N HN 0.421 nan 8.380 nan 0.000 0.424 93 S N -1.421 114.385 115.700 0.177 0.000 2.549 93 S HA 0.263 4.733 4.470 -0.000 0.000 0.280 93 S C -1.934 172.831 174.600 0.274 0.000 1.109 93 S CA -0.875 57.448 58.200 0.204 0.000 0.905 93 S CB 0.312 63.576 63.200 0.105 0.000 1.081 93 S HN 0.308 nan 8.310 nan 0.000 0.477 94 W N 6.078 127.417 121.300 0.066 0.000 2.365 94 W HA 0.444 5.103 4.660 -0.000 0.000 0.316 94 W C -2.337 174.168 176.519 -0.024 0.000 1.164 94 W CA -1.910 55.411 57.345 -0.039 0.000 1.204 94 W CB 1.084 30.470 29.460 -0.125 0.000 1.213 94 W HN 0.581 nan 8.180 nan 0.000 0.539 95 P HA 0.095 nan 4.420 nan 0.000 0.275 95 P C -0.998 175.870 177.300 -0.720 0.000 1.227 95 P CA 0.138 62.260 63.100 -1.629 0.000 0.781 95 P CB 0.929 31.901 31.700 -1.213 0.000 0.906 96 Y N 1.034 120.857 120.300 -0.794 0.000 2.597 96 Y HA 0.179 4.729 4.550 -0.000 0.000 0.336 96 Y C 1.507 177.171 175.900 -0.394 0.000 1.216 96 Y CA -0.235 57.650 58.100 -0.358 0.000 1.463 96 Y CB 0.728 39.081 38.460 -0.179 0.000 1.303 96 Y HN 0.409 nan 8.280 nan 0.000 0.576 97 T N -0.114 114.322 114.554 -0.197 0.000 2.903 97 T HA 0.619 4.969 4.350 -0.000 0.000 0.299 97 T C -1.076 173.440 174.700 -0.307 0.000 1.093 97 T CA -0.950 61.042 62.100 -0.179 0.000 1.002 97 T CB 1.461 70.264 68.868 -0.108 0.000 1.127 97 T HN 0.283 nan 8.240 nan 0.000 0.488 98 F N 0.390 120.290 119.950 -0.083 0.000 2.470 98 F HA 0.702 5.229 4.527 -0.000 0.000 0.329 98 F C 1.244 177.037 175.800 -0.013 0.000 1.072 98 F CA -0.519 57.441 58.000 -0.067 0.000 0.989 98 F CB 1.592 40.524 39.000 -0.114 0.000 1.193 98 F HN 1.008 nan 8.300 nan 0.000 0.481 99 G N 0.104 109.040 108.800 0.227 0.000 2.616 99 G HA2 0.382 4.342 3.960 -0.000 0.000 0.268 99 G HA3 0.382 4.342 3.960 -0.000 0.000 0.268 99 G C 0.949 176.018 174.900 0.283 0.000 1.213 99 G CA -0.279 44.925 45.100 0.173 0.000 0.926 99 G HN 0.927 nan 8.290 nan 0.000 0.523 100 G N -1.317 107.597 108.800 0.190 0.000 2.598 100 G HA2 0.461 4.421 3.960 -0.000 0.000 0.215 100 G HA3 0.461 4.421 3.960 -0.000 0.000 0.215 100 G C 1.014 176.012 174.900 0.164 0.000 1.131 100 G CA 0.962 46.173 45.100 0.186 0.000 0.785 100 G HN 1.974 nan 8.290 nan 0.000 0.539 101 G N -1.838 107.013 108.800 0.085 0.000 2.705 101 G HA2 0.109 4.069 3.960 -0.000 0.000 0.686 101 G HA3 0.109 4.069 3.960 -0.000 0.000 0.686 101 G C -0.568 174.254 174.900 -0.130 0.000 1.285 101 G CA -0.327 44.605 45.100 -0.280 0.000 0.800 101 G HN 0.579 nan 8.290 nan 0.000 0.611 102 T N 1.215 115.706 114.554 -0.105 0.000 2.848 102 T HA 0.562 4.911 4.350 -0.000 0.000 0.285 102 T C 0.149 174.866 174.700 0.029 0.000 0.995 102 T CA -0.527 61.582 62.100 0.015 0.000 0.970 102 T CB 1.610 70.536 68.868 0.097 0.000 0.976 102 T HN 0.748 nan 8.240 nan 0.000 0.441 103 K N 3.255 123.677 120.400 0.037 0.000 2.234 103 K HA 0.523 4.843 4.320 -0.000 0.000 0.277 103 K C -0.861 175.836 176.600 0.161 0.000 1.038 103 K CA -0.773 55.564 56.287 0.083 0.000 0.888 103 K CB 0.483 33.015 32.500 0.054 0.000 1.091 103 K HN 0.290 nan 8.250 nan 0.000 0.467 104 L N 4.622 125.999 121.223 0.256 0.000 2.257 104 L HA 0.347 4.687 4.340 -0.000 0.000 0.290 104 L C -0.978 176.173 176.870 0.469 0.000 1.044 104 L CA 0.449 55.472 54.840 0.304 0.000 0.810 104 L CB 0.696 42.926 42.059 0.284 0.000 1.193 104 L HN 0.758 nan 8.230 nan 0.000 0.425 105 E N 3.795 124.252 120.200 0.428 0.000 2.320 105 E HA 0.465 4.815 4.350 -0.000 0.000 0.264 105 E C -1.056 175.633 176.600 0.147 0.000 0.923 105 E CA -1.111 55.484 56.400 0.324 0.000 0.796 105 E CB 2.123 31.983 29.700 0.266 0.000 1.262 105 E HN 0.393 nan 8.360 nan 0.000 0.428 106 I N 1.886 122.265 120.570 -0.318 0.000 2.441 106 I HA 0.106 4.276 4.170 -0.000 0.000 0.287 106 I C 0.143 176.196 176.117 -0.106 0.000 1.049 106 I CA -0.224 60.781 61.300 -0.491 0.000 1.381 106 I CB 0.314 37.864 38.000 -0.750 0.000 1.409 106 I HN 0.237 nan 8.210 nan 0.000 0.523 107 K N 7.145 127.516 120.400 -0.048 0.000 2.205 107 K HA 0.661 4.981 4.320 -0.000 0.000 0.279 107 K C -0.338 176.104 176.600 -0.263 0.000 1.027 107 K CA -0.317 55.953 56.287 -0.029 0.000 0.932 107 K CB 0.727 33.264 32.500 0.061 0.000 1.032 107 K HN 0.747 nan 8.250 nan 0.000 0.466 108 R N 1.742 121.892 120.500 -0.583 0.000 2.781 108 R HA 0.737 5.077 4.340 -0.000 0.000 0.268 108 R C -1.207 174.807 176.300 -0.477 0.000 1.047 108 R CA -1.104 54.675 56.100 -0.534 0.000 0.925 108 R CB 0.446 30.391 30.300 -0.591 0.000 1.246 108 R HN 0.489 nan 8.270 nan 0.000 0.456 109 A N 0.931 123.605 122.820 -0.243 0.000 2.445 109 A HA 0.239 4.559 4.320 -0.000 0.000 0.242 109 A C -0.604 177.016 177.584 0.060 0.000 1.075 109 A CA -0.226 51.776 52.037 -0.059 0.000 0.777 109 A CB -0.107 18.880 19.000 -0.022 0.000 1.013 109 A HN 0.642 nan 8.150 nan 0.000 0.493 110 D N 0.321 120.850 120.400 0.214 0.000 2.399 110 D HA 0.470 5.110 4.640 -0.000 0.000 0.241 110 D C 0.063 176.528 176.300 0.275 0.000 1.133 110 D CA 1.337 55.556 54.000 0.364 0.000 0.890 110 D CB 1.052 42.017 40.800 0.274 0.000 1.201 110 D HN 0.765 nan 8.370 nan 0.000 0.432 111 A N 0.797 123.826 122.820 0.348 0.000 2.437 111 A HA 0.656 4.976 4.320 -0.000 0.000 0.293 111 A C -0.457 177.251 177.584 0.208 0.000 1.038 111 A CA -0.684 51.493 52.037 0.233 0.000 0.708 111 A CB 1.343 20.456 19.000 0.188 0.000 1.251 111 A HN 0.549 nan 8.150 nan 0.000 0.409 112 A N 3.750 126.644 122.820 0.123 0.000 2.386 112 A HA 0.736 5.056 4.320 -0.000 0.000 0.248 112 A C -2.176 175.404 177.584 -0.007 0.000 1.082 112 A CA -1.170 50.872 52.037 0.007 0.000 0.789 112 A CB -0.285 18.743 19.000 0.047 0.000 1.025 112 A HN 0.610 nan 8.150 nan 0.000 0.490 113 P HA 0.239 nan 4.420 nan 0.000 0.277 113 P C -0.611 176.713 177.300 0.041 0.000 1.240 113 P CA -0.056 63.066 63.100 0.036 0.000 0.798 113 P CB 0.850 32.465 31.700 -0.143 0.000 0.979 114 T N 1.555 116.167 114.554 0.096 0.000 2.743 114 T HA 0.318 4.668 4.350 -0.000 0.000 0.292 114 T C 0.060 174.817 174.700 0.096 0.000 0.972 114 T CA -0.300 61.846 62.100 0.077 0.000 0.967 114 T CB 0.277 69.194 68.868 0.081 0.000 0.926 114 T HN 0.086 nan 8.240 nan 0.000 0.459 115 V N 3.490 123.438 119.914 0.057 0.000 2.472 115 V HA 0.639 4.759 4.120 -0.000 0.000 0.290 115 V C 0.077 176.207 176.094 0.060 0.000 1.037 115 V CA -0.664 61.670 62.300 0.057 0.000 0.908 115 V CB 1.756 33.568 31.823 -0.018 0.000 0.985 115 V HN 0.912 nan 8.190 nan 0.000 0.454 116 S N 4.412 120.182 115.700 0.117 0.000 2.571 116 S HA 0.706 5.176 4.470 -0.000 0.000 0.284 116 S C -0.794 173.778 174.600 -0.046 0.000 1.128 116 S CA -0.373 57.852 58.200 0.040 0.000 0.970 116 S CB 1.913 65.264 63.200 0.252 0.000 1.039 116 S HN 0.615 nan 8.310 nan 0.000 0.485 117 I N 2.428 122.823 120.570 -0.292 0.000 2.562 117 I HA 0.744 4.913 4.170 -0.000 0.000 0.301 117 I C -1.861 173.914 176.117 -0.569 0.000 1.003 117 I CA -0.795 60.399 61.300 -0.177 0.000 1.127 117 I CB 0.886 38.909 38.000 0.038 0.000 1.304 117 I HN 0.551 nan 8.210 nan 0.000 0.446 118 F N 7.223 127.210 119.950 0.061 0.000 2.561 118 F HA 0.593 5.120 4.527 -0.000 0.000 0.313 118 F C -2.275 173.451 175.800 -0.124 0.000 1.126 118 F CA -1.678 56.287 58.000 -0.059 0.000 0.918 118 F CB 1.667 40.637 39.000 -0.050 0.000 1.199 118 F HN 0.301 nan 8.300 nan 0.000 0.444 119 P HA 0.314 nan 4.420 nan 0.000 0.277 119 P C -2.784 174.393 177.300 -0.204 0.000 1.271 119 P CA -1.800 61.078 63.100 -0.369 0.000 0.795 119 P CB 0.450 31.692 31.700 -0.763 0.000 1.101 120 P HA 0.051 nan 4.420 nan 0.000 0.268 120 P C 0.203 177.387 177.300 -0.193 0.000 1.205 120 P CA 0.291 63.199 63.100 -0.320 0.000 0.771 120 P CB 0.145 31.488 31.700 -0.594 0.000 0.858 121 S N 0.916 116.537 115.700 -0.132 0.000 2.603 121 S HA 0.125 4.595 4.470 -0.000 0.000 0.268 121 S C 1.246 175.803 174.600 -0.071 0.000 1.317 121 S CA -0.265 57.886 58.200 -0.081 0.000 1.012 121 S CB 0.516 63.679 63.200 -0.063 0.000 0.926 121 S HN 0.312 nan 8.310 nan 0.000 0.539 122 S N 1.257 116.932 115.700 -0.042 0.000 2.383 122 S HA -0.138 4.332 4.470 -0.000 0.000 0.229 122 S C 1.731 176.315 174.600 -0.027 0.000 1.030 122 S CA 1.654 59.839 58.200 -0.025 0.000 1.002 122 S CB -0.538 62.654 63.200 -0.012 0.000 0.829 122 S HN 0.849 nan 8.310 nan 0.000 0.467 123 E N 0.993 121.174 120.200 -0.032 0.000 2.077 123 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 123 E C 2.266 178.844 176.600 -0.038 0.000 0.989 123 E CA 0.997 57.379 56.400 -0.030 0.000 0.800 123 E CB -0.141 29.542 29.700 -0.029 0.000 0.746 123 E HN 0.522 nan 8.360 nan 0.000 0.452 124 Q N 0.662 120.430 119.800 -0.055 0.000 2.119 124 Q HA -0.155 4.185 4.340 -0.000 0.000 0.201 124 Q C 2.185 178.149 176.000 -0.060 0.000 0.972 124 Q CA 0.929 56.693 55.803 -0.065 0.000 0.847 124 Q CB 0.025 28.707 28.738 -0.093 0.000 0.903 124 Q HN 0.290 nan 8.270 nan 0.000 0.433 125 L N -0.113 121.072 121.223 -0.062 0.000 2.046 125 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 125 L C 2.463 179.327 176.870 -0.011 0.000 1.077 125 L CA 1.530 56.348 54.840 -0.036 0.000 0.747 125 L CB -0.567 41.481 42.059 -0.018 0.000 0.896 125 L HN 0.253 nan 8.230 nan 0.000 0.432 126 T N -0.902 113.644 114.554 -0.012 0.000 2.833 126 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 126 T C 1.936 176.631 174.700 -0.007 0.000 1.054 126 T CA 1.607 63.704 62.100 -0.005 0.000 1.135 126 T CB -0.194 68.670 68.868 -0.007 0.000 0.869 126 T HN 0.524 nan 8.240 nan 0.000 0.466 127 S N 0.196 115.887 115.700 -0.016 0.000 2.607 127 S HA 0.313 4.783 4.470 -0.000 0.000 0.224 127 S C 1.734 176.326 174.600 -0.013 0.000 0.969 127 S CA 0.652 58.843 58.200 -0.016 0.000 0.927 127 S CB -0.281 62.905 63.200 -0.022 0.000 0.772 127 S HN 0.710 nan 8.310 nan 0.000 0.533 128 G N -0.429 108.366 108.800 -0.010 0.000 2.157 128 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.248 128 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.248 128 G C 0.293 175.188 174.900 -0.009 0.000 0.979 128 G CA -0.201 44.898 45.100 -0.002 0.000 0.650 128 G HN 1.165 nan 8.290 nan 0.000 0.529 129 G N -1.226 107.556 108.800 -0.031 0.000 2.568 129 G HA2 0.919 4.879 3.960 -0.000 0.000 0.313 129 G HA3 0.919 4.879 3.960 -0.000 0.000 0.313 129 G C -0.452 174.390 174.900 -0.096 0.000 1.227 129 G CA -0.153 44.917 45.100 -0.051 0.000 0.979 129 G HN 1.718 nan 8.290 nan 0.000 0.486 130 A N 0.374 123.114 122.820 -0.134 0.000 2.684 130 A HA 0.670 4.990 4.320 -0.000 0.000 0.289 130 A C -0.390 177.031 177.584 -0.272 0.000 1.139 130 A CA -0.398 51.474 52.037 -0.275 0.000 0.793 130 A CB 0.902 19.698 19.000 -0.340 0.000 1.334 130 A HN 0.705 nan 8.150 nan 0.000 0.408 131 S N 0.798 116.345 115.700 -0.256 0.000 2.462 131 S HA 0.615 5.084 4.470 -0.000 0.000 0.294 131 S C -0.083 174.384 174.600 -0.222 0.000 1.144 131 S CA -0.466 57.602 58.200 -0.220 0.000 1.088 131 S CB 1.469 64.571 63.200 -0.162 0.000 1.009 131 S HN 0.660 nan 8.310 nan 0.000 0.484 132 V N 4.009 123.795 119.914 -0.213 0.000 2.384 132 V HA 0.480 4.600 4.120 -0.000 0.000 0.287 132 V C -0.294 175.814 176.094 0.023 0.000 1.020 132 V CA -0.669 61.600 62.300 -0.051 0.000 0.850 132 V CB 1.429 33.266 31.823 0.023 0.000 0.987 132 V HN 0.651 nan 8.190 nan 0.000 0.436 133 V N 3.762 123.765 119.914 0.149 0.000 2.513 133 V HA 0.478 4.598 4.120 -0.000 0.000 0.299 133 V C -0.218 175.975 176.094 0.165 0.000 1.035 133 V CA -0.480 61.859 62.300 0.066 0.000 0.889 133 V CB 1.812 33.516 31.823 -0.199 0.000 0.988 133 V HN 1.005 nan 8.190 nan 0.000 0.440 134 C N 6.161 125.505 119.300 0.073 0.000 2.364 134 C HA 0.754 5.214 4.460 -0.000 0.000 0.324 134 C C -0.828 174.086 174.990 -0.127 0.000 1.234 134 C CA -0.640 58.386 59.018 0.015 0.000 1.417 134 C CB -0.128 27.605 27.740 -0.012 0.000 2.101 134 C HN 0.684 nan 8.230 nan 0.000 0.466 135 F N 5.581 125.658 119.950 0.212 0.000 2.421 135 F HA 0.714 5.241 4.527 -0.000 0.000 0.337 135 F C -0.059 175.810 175.800 0.114 0.000 1.105 135 F CA -0.891 57.203 58.000 0.157 0.000 1.049 135 F CB 1.439 40.552 39.000 0.187 0.000 1.139 135 F HN 0.290 nan 8.300 nan 0.000 0.479 136 L N 4.687 126.104 121.223 0.323 0.000 2.401 136 L HA 0.427 4.767 4.340 -0.000 0.000 0.263 136 L C -0.729 176.385 176.870 0.406 0.000 1.004 136 L CA -0.358 54.626 54.840 0.240 0.000 0.881 136 L CB 0.705 42.809 42.059 0.076 0.000 1.219 136 L HN 0.439 nan 8.230 nan 0.000 0.441 137 N N 1.754 120.644 118.700 0.317 0.000 2.430 137 N HA 0.362 5.102 4.740 -0.000 0.000 0.298 137 N C -0.291 175.355 175.510 0.227 0.000 1.130 137 N CA -0.890 52.310 53.050 0.251 0.000 0.894 137 N CB 1.263 39.824 38.487 0.123 0.000 1.209 137 N HN 0.411 nan 8.380 nan 0.000 0.503 138 N N -0.273 118.478 118.700 0.086 0.000 2.667 138 N HA -0.218 4.522 4.740 -0.000 0.000 0.263 138 N C -1.262 174.315 175.510 0.113 0.000 1.038 138 N CA 0.652 53.715 53.050 0.022 0.000 0.749 138 N CB -1.520 36.983 38.487 0.027 0.000 0.892 138 N HN 0.470 nan 8.380 nan 0.000 0.546 139 F N -1.908 118.102 119.950 0.101 0.000 2.575 139 F HA 0.851 5.378 4.527 -0.000 0.000 0.330 139 F C -0.253 175.718 175.800 0.286 0.000 1.056 139 F CA -1.484 56.553 58.000 0.062 0.000 0.964 139 F CB 1.324 40.214 39.000 -0.184 0.000 1.258 139 F HN 0.029 nan 8.300 nan 0.000 0.484 140 Y N 2.101 122.664 120.300 0.439 0.000 2.480 140 Y HA 0.480 5.029 4.550 -0.000 0.000 0.329 140 Y C -2.955 173.257 175.900 0.519 0.000 1.127 140 Y CA -2.315 56.052 58.100 0.446 0.000 1.037 140 Y CB 2.388 40.993 38.460 0.241 0.000 1.320 140 Y HN 0.529 nan 8.280 nan 0.000 0.446 141 P HA 0.098 nan 4.420 nan 0.000 0.277 141 P C -0.117 177.101 177.300 -0.136 0.000 1.276 141 P CA -0.086 62.520 63.100 -0.823 0.000 0.788 141 P CB 1.284 32.624 31.700 -0.601 0.000 1.114 142 K N -0.311 119.813 120.400 -0.459 0.000 2.211 142 K HA -0.101 4.218 4.320 -0.000 0.000 0.203 142 K C 0.169 176.773 176.600 0.007 0.000 1.050 142 K CA 0.851 56.867 56.287 -0.451 0.000 0.945 142 K CB -0.491 31.249 32.500 -1.266 0.000 0.732 142 K HN 0.512 nan 8.250 nan 0.000 0.451 143 D N 1.141 121.495 120.400 -0.077 0.000 2.390 143 D HA 0.106 4.746 4.640 -0.000 0.000 0.249 143 D C 0.018 176.347 176.300 0.049 0.000 1.144 143 D CA -0.055 53.924 54.000 -0.035 0.000 0.880 143 D CB 0.949 41.691 40.800 -0.096 0.000 1.182 143 D HN -0.022 nan 8.370 nan 0.000 0.451 144 I N 0.918 121.523 120.570 0.060 0.000 2.984 144 I HA 0.342 4.512 4.170 -0.000 0.000 0.303 144 I C -1.998 174.143 176.117 0.039 0.000 1.381 144 I CA -0.663 60.650 61.300 0.022 0.000 0.988 144 I CB 2.269 40.166 38.000 -0.171 0.000 1.307 144 I HN 0.620 nan 8.210 nan 0.000 0.460 145 N N 5.064 123.766 118.700 0.004 0.000 2.314 145 N HA 0.469 5.209 4.740 -0.000 0.000 0.294 145 N C -2.069 173.433 175.510 -0.014 0.000 1.029 145 N CA -0.210 52.854 53.050 0.022 0.000 0.845 145 N CB 2.746 41.238 38.487 0.008 0.000 1.321 145 N HN 0.425 nan 8.380 nan 0.000 0.481 146 V N 3.412 123.332 119.914 0.010 0.000 2.487 146 V HA 0.527 4.647 4.120 -0.000 0.000 0.298 146 V C -0.935 175.141 176.094 -0.030 0.000 1.028 146 V CA -0.505 61.761 62.300 -0.058 0.000 0.860 146 V CB 1.204 32.994 31.823 -0.056 0.000 0.991 146 V HN 0.629 nan 8.190 nan 0.000 0.427 147 K N 5.463 125.796 120.400 -0.112 0.000 2.324 147 K HA 0.497 4.817 4.320 -0.000 0.000 0.253 147 K C -1.734 174.784 176.600 -0.136 0.000 0.932 147 K CA -0.403 55.860 56.287 -0.040 0.000 0.799 147 K CB 2.182 34.664 32.500 -0.031 0.000 1.154 147 K HN 0.656 nan 8.250 nan 0.000 0.425 148 W N 1.967 123.256 121.300 -0.017 0.000 2.551 148 W HA 0.420 5.080 4.660 -0.000 0.000 0.330 148 W C -0.206 176.286 176.519 -0.045 0.000 1.063 148 W CA -0.420 56.913 57.345 -0.021 0.000 1.222 148 W CB 1.434 30.891 29.460 -0.006 0.000 1.349 148 W HN 0.184 nan 8.180 nan 0.000 0.536 149 K N 3.449 123.956 120.400 0.177 0.000 2.482 149 K HA 0.484 4.804 4.320 -0.000 0.000 0.251 149 K C -1.317 175.260 176.600 -0.038 0.000 0.936 149 K CA -0.880 55.429 56.287 0.037 0.000 0.791 149 K CB 2.045 34.529 32.500 -0.028 0.000 1.213 149 K HN 0.150 nan 8.250 nan 0.000 0.428 150 I N 2.909 123.395 120.570 -0.140 0.000 2.389 150 I HA 0.162 4.332 4.170 -0.000 0.000 0.288 150 I C -0.207 175.740 176.117 -0.284 0.000 0.999 150 I CA -0.421 60.665 61.300 -0.357 0.000 1.129 150 I CB 1.224 38.956 38.000 -0.446 0.000 1.288 150 I HN 0.723 nan 8.210 nan 0.000 0.444 151 D N 5.353 125.583 120.400 -0.284 0.000 2.811 151 D HA -0.196 4.444 4.640 -0.000 0.000 0.231 151 D C 1.309 177.550 176.300 -0.099 0.000 1.157 151 D CA 1.693 55.604 54.000 -0.148 0.000 0.716 151 D CB -0.871 39.900 40.800 -0.049 0.000 1.077 151 D HN 1.150 nan 8.370 nan 0.000 0.428 152 G N -1.802 106.936 108.800 -0.104 0.000 2.176 152 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.253 152 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.253 152 G C 0.337 175.203 174.900 -0.056 0.000 0.979 152 G CA 0.409 45.468 45.100 -0.069 0.000 0.641 152 G HN 0.572 nan 8.290 nan 0.000 0.530 153 S N 0.420 116.080 115.700 -0.067 0.000 2.451 153 S HA 0.520 4.990 4.470 -0.000 0.000 0.301 153 S C 0.030 174.607 174.600 -0.038 0.000 1.116 153 S CA -0.468 57.702 58.200 -0.050 0.000 1.093 153 S CB 2.071 65.237 63.200 -0.056 0.000 1.017 153 S HN 0.530 nan 8.310 nan 0.000 0.482 154 E N 1.833 122.025 120.200 -0.014 0.000 2.414 154 E HA 0.111 4.461 4.350 -0.000 0.000 0.263 154 E C -0.109 176.502 176.600 0.019 0.000 1.000 154 E CA -0.119 56.290 56.400 0.015 0.000 0.914 154 E CB 0.496 30.206 29.700 0.017 0.000 0.948 154 E HN 0.399 nan 8.360 nan 0.000 0.444 155 R N 2.980 123.515 120.500 0.060 0.000 2.513 155 R HA 0.169 4.509 4.340 -0.000 0.000 0.301 155 R C -0.327 176.011 176.300 0.064 0.000 0.968 155 R CA -0.126 55.997 56.100 0.038 0.000 0.872 155 R CB 1.192 31.504 30.300 0.019 0.000 1.177 155 R HN 0.621 nan 8.270 nan 0.000 0.444 156 Q N 1.526 121.343 119.800 0.028 0.000 2.471 156 Q HA 0.317 4.657 4.340 -0.000 0.000 0.241 156 Q C -0.386 175.613 176.000 -0.003 0.000 0.886 156 Q CA 0.087 55.911 55.803 0.034 0.000 0.953 156 Q CB 0.460 29.221 28.738 0.038 0.000 1.108 156 Q HN 0.530 nan 8.270 nan 0.000 0.575 157 N N 0.443 119.132 118.700 -0.017 0.000 2.483 157 N HA 0.313 5.053 4.740 -0.000 0.000 0.264 157 N C 0.495 175.966 175.510 -0.065 0.000 1.197 157 N CA 1.399 54.431 53.050 -0.030 0.000 0.927 157 N CB 0.989 39.463 38.487 -0.022 0.000 1.065 157 N HN 0.409 nan 8.380 nan 0.000 0.461 158 G N 0.117 108.876 108.800 -0.068 0.000 2.175 158 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.244 158 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.244 158 G C -0.256 174.548 174.900 -0.160 0.000 0.982 158 G CA 0.028 45.065 45.100 -0.105 0.000 0.641 158 G HN 0.482 nan 8.290 nan 0.000 0.527 159 V N 1.724 121.554 119.914 -0.139 0.000 2.407 159 V HA 0.681 4.801 4.120 -0.000 0.000 0.278 159 V C 0.543 176.597 176.094 -0.066 0.000 1.037 159 V CA -0.331 61.873 62.300 -0.160 0.000 0.900 159 V CB 1.574 33.342 31.823 -0.092 0.000 0.983 159 V HN 0.302 nan 8.190 nan 0.000 0.459 160 L N 5.286 126.463 121.223 -0.077 0.000 2.385 160 L HA 0.612 4.952 4.340 -0.000 0.000 0.273 160 L C -0.534 176.289 176.870 -0.078 0.000 0.990 160 L CA -0.546 54.267 54.840 -0.045 0.000 0.821 160 L CB 2.195 44.226 42.059 -0.046 0.000 1.279 160 L HN 0.571 nan 8.230 nan 0.000 0.412 161 N N 1.153 119.777 118.700 -0.127 0.000 2.384 161 N HA 0.538 5.278 4.740 -0.000 0.000 0.301 161 N C -1.129 174.072 175.510 -0.516 0.000 1.133 161 N CA -0.435 52.372 53.050 -0.406 0.000 0.853 161 N CB 2.321 40.404 38.487 -0.673 0.000 1.241 161 N HN 0.402 nan 8.380 nan 0.000 0.502 162 S N 0.540 115.861 115.700 -0.633 0.000 2.575 162 S HA 0.605 5.075 4.470 -0.000 0.000 0.278 162 S C -1.777 172.627 174.600 -0.326 0.000 1.139 162 S CA -0.730 57.294 58.200 -0.292 0.000 0.954 162 S CB 0.642 63.809 63.200 -0.056 0.000 1.054 162 S HN 0.396 nan 8.310 nan 0.000 0.483 163 W N 3.223 124.607 121.300 0.141 0.000 2.666 163 W HA 0.364 5.024 4.660 -0.000 0.000 0.334 163 W C 0.401 177.003 176.519 0.139 0.000 1.051 163 W CA -0.800 56.642 57.345 0.162 0.000 1.224 163 W CB 1.695 31.248 29.460 0.156 0.000 1.405 163 W HN 0.746 nan 8.180 nan 0.000 0.513 164 T N -1.175 113.578 114.554 0.332 0.000 2.874 164 T HA 0.222 4.572 4.350 -0.000 0.000 0.281 164 T C 0.078 174.920 174.700 0.237 0.000 0.994 164 T CA -0.649 61.581 62.100 0.217 0.000 1.015 164 T CB 1.513 70.453 68.868 0.120 0.000 1.028 164 T HN 0.161 nan 8.240 nan 0.000 0.523 165 D N 0.471 120.964 120.400 0.155 0.000 2.377 165 D HA 0.116 4.756 4.640 -0.000 0.000 0.245 165 D C 0.397 176.705 176.300 0.014 0.000 1.196 165 D CA -0.331 53.747 54.000 0.129 0.000 0.962 165 D CB 0.372 41.209 40.800 0.062 0.000 1.127 165 D HN 0.699 nan 8.370 nan 0.000 0.471 166 Q N 0.704 120.452 119.800 -0.087 0.000 2.286 166 Q HA -0.075 4.265 4.340 -0.000 0.000 0.290 166 Q C -0.348 175.468 176.000 -0.307 0.000 1.049 166 Q CA 0.028 55.516 55.803 -0.524 0.000 0.923 166 Q CB 0.509 28.961 28.738 -0.476 0.000 1.183 166 Q HN 0.229 nan 8.270 nan 0.000 0.383 167 D N 2.269 122.463 120.400 -0.343 0.000 2.434 167 D HA -0.022 4.618 4.640 -0.000 0.000 0.252 167 D C 0.220 176.421 176.300 -0.166 0.000 1.185 167 D CA 0.308 54.188 54.000 -0.200 0.000 0.886 167 D CB 1.040 41.725 40.800 -0.192 0.000 1.148 167 D HN 0.602 nan 8.370 nan 0.000 0.483 168 S N 3.562 119.198 115.700 -0.107 0.000 2.400 168 S HA -0.161 4.309 4.470 -0.000 0.000 0.232 168 S C 1.686 176.236 174.600 -0.084 0.000 1.025 168 S CA 0.993 59.142 58.200 -0.085 0.000 0.993 168 S CB 0.198 63.371 63.200 -0.045 0.000 0.808 168 S HN 0.536 nan 8.310 nan 0.000 0.478 169 K N 0.801 121.153 120.400 -0.080 0.000 2.076 169 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 169 K C 0.945 177.495 176.600 -0.084 0.000 1.051 169 K CA 1.498 57.743 56.287 -0.070 0.000 0.949 169 K CB -0.035 32.431 32.500 -0.057 0.000 0.726 169 K HN 0.452 nan 8.250 nan 0.000 0.443 170 D N -2.146 118.190 120.400 -0.107 0.000 2.539 170 D HA 0.085 4.725 4.640 -0.000 0.000 0.232 170 D C -0.209 175.996 176.300 -0.158 0.000 1.256 170 D CA -0.183 53.749 54.000 -0.114 0.000 0.810 170 D CB 0.571 41.320 40.800 -0.086 0.000 1.090 170 D HN -0.148 nan 8.370 nan 0.000 0.519 171 S N -0.598 114.982 115.700 -0.200 0.000 3.476 171 S HA -0.183 4.287 4.470 -0.000 0.000 0.309 171 S C 0.647 175.082 174.600 -0.275 0.000 1.222 171 S CA 1.201 59.241 58.200 -0.266 0.000 0.922 171 S CB -2.252 60.782 63.200 -0.276 0.000 1.023 171 S HN 0.869 nan 8.310 nan 0.000 0.591 172 T N -1.524 112.881 114.554 -0.248 0.000 2.880 172 T HA 0.756 5.106 4.350 -0.000 0.000 0.279 172 T C -0.294 174.106 174.700 -0.500 0.000 0.990 172 T CA -0.563 61.423 62.100 -0.189 0.000 0.938 172 T CB 0.922 69.737 68.868 -0.089 0.000 1.206 172 T HN 0.168 nan 8.240 nan 0.000 0.573 173 Y N -1.027 119.052 120.300 -0.369 0.000 2.536 173 Y HA 0.666 5.216 4.550 -0.000 0.000 0.347 173 Y C 0.319 175.720 175.900 -0.831 0.000 1.000 173 Y CA -0.833 56.943 58.100 -0.539 0.000 1.051 173 Y CB 2.758 40.839 38.460 -0.632 0.000 1.259 173 Y HN 0.773 nan 8.280 nan 0.000 0.468 174 S N 2.766 118.346 115.700 -0.201 0.000 2.595 174 S HA 0.765 5.235 4.470 -0.000 0.000 0.281 174 S C -1.345 173.427 174.600 0.287 0.000 1.117 174 S CA -0.897 57.327 58.200 0.040 0.000 0.873 174 S CB 2.019 65.251 63.200 0.053 0.000 1.108 174 S HN 0.661 nan 8.310 nan 0.000 0.477 175 M N 1.970 121.803 119.600 0.389 0.000 2.465 175 M HA 0.603 5.082 4.480 -0.000 0.000 0.284 175 M C -1.751 174.642 176.300 0.155 0.000 1.212 175 M CA -0.409 55.002 55.300 0.186 0.000 0.910 175 M CB 2.026 34.730 32.600 0.173 0.000 1.725 175 M HN 0.697 nan 8.290 nan 0.000 0.477 176 S N 1.967 117.676 115.700 0.015 0.000 2.500 176 S HA 0.763 5.233 4.470 -0.000 0.000 0.301 176 S C -1.010 173.534 174.600 -0.093 0.000 1.092 176 S CA -0.636 57.597 58.200 0.056 0.000 1.030 176 S CB 1.906 65.193 63.200 0.145 0.000 1.031 176 S HN 0.737 nan 8.310 nan 0.000 0.483 177 S N 1.705 117.394 115.700 -0.017 0.000 2.561 177 S HA 0.730 5.200 4.470 -0.000 0.000 0.303 177 S C -1.057 173.650 174.600 0.179 0.000 1.110 177 S CA -0.395 57.863 58.200 0.096 0.000 1.034 177 S CB 1.197 64.555 63.200 0.262 0.000 1.010 177 S HN 0.836 nan 8.310 nan 0.000 0.482 178 T N 4.767 119.330 114.554 0.015 0.000 2.848 178 T HA 0.473 4.823 4.350 -0.000 0.000 0.285 178 T C -1.194 173.288 174.700 -0.363 0.000 0.995 178 T CA -0.453 61.568 62.100 -0.133 0.000 0.970 178 T CB 1.250 70.041 68.868 -0.129 0.000 0.976 178 T HN 0.529 nan 8.240 nan 0.000 0.441 179 L N 3.744 124.569 121.223 -0.663 0.000 2.276 179 L HA 0.601 4.941 4.340 -0.000 0.000 0.286 179 L C -0.386 176.243 176.870 -0.402 0.000 1.024 179 L CA 0.147 54.542 54.840 -0.740 0.000 0.826 179 L CB 0.905 42.185 42.059 -1.298 0.000 1.211 179 L HN 0.595 nan 8.230 nan 0.000 0.422 180 T N 6.651 121.047 114.554 -0.263 0.000 2.758 180 T HA 0.674 5.024 4.350 -0.000 0.000 0.285 180 T C -0.139 174.491 174.700 -0.118 0.000 0.981 180 T CA -0.261 61.735 62.100 -0.173 0.000 0.965 180 T CB 0.743 69.534 68.868 -0.129 0.000 0.927 180 T HN 0.474 nan 8.240 nan 0.000 0.448 181 L N 1.774 122.946 121.223 -0.085 0.000 2.230 181 L HA 0.698 5.038 4.340 -0.000 0.000 0.255 181 L C 0.832 177.699 176.870 -0.005 0.000 1.039 181 L CA -1.360 53.471 54.840 -0.015 0.000 0.846 181 L CB 1.807 43.904 42.059 0.065 0.000 1.419 181 L HN 0.604 nan 8.230 nan 0.000 0.435 182 T N -3.528 111.047 114.554 0.035 0.000 2.874 182 T HA 0.204 4.554 4.350 -0.000 0.000 0.281 182 T C 0.741 175.487 174.700 0.076 0.000 0.994 182 T CA -0.628 61.492 62.100 0.034 0.000 1.015 182 T CB 1.597 70.488 68.868 0.039 0.000 1.028 182 T HN 0.685 nan 8.240 nan 0.000 0.523 183 K N 0.278 120.715 120.400 0.062 0.000 2.063 183 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 183 K C 1.405 178.095 176.600 0.150 0.000 1.048 183 K CA 1.933 58.283 56.287 0.106 0.000 0.928 183 K CB -0.352 32.187 32.500 0.066 0.000 0.713 183 K HN 0.605 nan 8.250 nan 0.000 0.442 184 D N 0.756 121.217 120.400 0.101 0.000 2.123 184 D HA -0.149 4.491 4.640 -0.000 0.000 0.196 184 D C 1.758 178.129 176.300 0.119 0.000 0.992 184 D CA 1.271 55.324 54.000 0.089 0.000 0.833 184 D CB -0.058 40.777 40.800 0.058 0.000 0.954 184 D HN 0.404 nan 8.370 nan 0.000 0.455 185 E N -0.621 119.670 120.200 0.151 0.000 2.047 185 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 185 E C 1.998 178.798 176.600 0.333 0.000 0.987 185 E CA 0.548 57.078 56.400 0.216 0.000 0.799 185 E CB -0.213 29.597 29.700 0.183 0.000 0.752 185 E HN 0.325 nan 8.360 nan 0.000 0.449 186 Y N 2.183 122.590 120.300 0.178 0.000 2.165 186 Y HA -0.209 4.341 4.550 -0.000 0.000 0.286 186 Y C 1.661 177.707 175.900 0.243 0.000 1.155 186 Y CA 1.681 59.911 58.100 0.216 0.000 1.164 186 Y CB 0.054 38.545 38.460 0.050 0.000 0.978 186 Y HN -0.015 nan 8.280 nan 0.000 0.513 187 E N -0.363 119.893 120.200 0.094 0.000 2.482 187 E HA -0.106 4.244 4.350 -0.000 0.000 0.196 187 E C 1.923 178.486 176.600 -0.061 0.000 1.047 187 E CA 0.168 56.550 56.400 -0.029 0.000 0.869 187 E CB -0.046 29.685 29.700 0.052 0.000 0.836 187 E HN 0.428 nan 8.360 nan 0.000 0.520 188 R N 0.340 120.805 120.500 -0.059 0.000 2.276 188 R HA 0.027 4.367 4.340 -0.000 0.000 0.196 188 R C -0.073 175.894 176.300 -0.556 0.000 0.961 188 R CA 0.385 56.328 56.100 -0.262 0.000 1.024 188 R CB 0.306 30.446 30.300 -0.265 0.000 0.940 188 R HN 0.145 nan 8.270 nan 0.000 0.480 189 H N -2.348 116.694 119.070 -0.047 0.000 2.797 189 H HA 0.265 4.821 4.556 -0.000 0.000 0.362 189 H C -0.150 175.109 175.328 -0.115 0.000 1.183 189 H CA -0.835 55.146 56.048 -0.112 0.000 1.197 189 H CB 1.664 31.308 29.762 -0.197 0.000 1.835 189 H HN -0.143 nan 8.280 nan 0.000 0.567 190 N N -0.765 117.898 118.700 -0.062 0.000 2.646 190 N HA 0.027 4.767 4.740 -0.000 0.000 0.214 190 N C -0.138 175.306 175.510 -0.111 0.000 1.042 190 N CA 0.278 53.302 53.050 -0.044 0.000 0.925 190 N CB 0.686 39.147 38.487 -0.042 0.000 1.383 190 N HN 0.339 nan 8.380 nan 0.000 0.439 191 S N -0.098 115.439 115.700 -0.272 0.000 2.452 191 S HA 0.359 4.828 4.470 -0.000 0.000 0.284 191 S C -1.542 172.700 174.600 -0.597 0.000 1.171 191 S CA -0.388 57.628 58.200 -0.307 0.000 1.064 191 S CB -0.249 62.833 63.200 -0.198 0.000 0.967 191 S HN 0.238 nan 8.310 nan 0.000 0.484 192 Y N 2.742 122.793 120.300 -0.414 0.000 2.331 192 Y HA 0.444 4.994 4.550 -0.000 0.000 0.334 192 Y C 0.538 176.279 175.900 -0.266 0.000 0.960 192 Y CA -0.604 57.285 58.100 -0.351 0.000 1.130 192 Y CB 2.213 40.309 38.460 -0.607 0.000 1.164 192 Y HN 0.477 nan 8.280 nan 0.000 0.458 193 T N 2.664 117.228 114.554 0.018 0.000 2.912 193 T HA 0.509 4.858 4.350 -0.000 0.000 0.299 193 T C -1.185 173.349 174.700 -0.277 0.000 1.052 193 T CA -0.745 61.298 62.100 -0.096 0.000 0.996 193 T CB 0.849 69.650 68.868 -0.111 0.000 1.070 193 T HN 0.738 nan 8.240 nan 0.000 0.465 194 C N 1.911 120.901 119.300 -0.516 0.000 2.364 194 C HA 0.803 5.263 4.460 -0.000 0.000 0.324 194 C C -0.497 174.209 174.990 -0.474 0.000 1.234 194 C CA -0.896 57.579 59.018 -0.906 0.000 1.417 194 C CB 0.189 27.048 27.740 -1.467 0.000 2.101 194 C HN 0.924 nan 8.230 nan 0.000 0.466 195 E N 2.306 122.282 120.200 -0.373 0.000 2.171 195 E HA 0.647 4.997 4.350 -0.000 0.000 0.271 195 E C -0.504 175.978 176.600 -0.195 0.000 0.916 195 E CA -0.434 55.834 56.400 -0.221 0.000 0.774 195 E CB 2.206 31.817 29.700 -0.149 0.000 1.128 195 E HN 0.959 nan 8.360 nan 0.000 0.403 196 A N 2.580 125.306 122.820 -0.155 0.000 2.303 196 A HA 0.524 4.844 4.320 -0.000 0.000 0.320 196 A C -0.432 177.102 177.584 -0.083 0.000 1.192 196 A CA -0.609 51.347 52.037 -0.135 0.000 0.821 196 A CB 1.077 19.979 19.000 -0.164 0.000 1.188 196 A HN 0.492 nan 8.150 nan 0.000 0.492 197 T N 3.223 117.742 114.554 -0.058 0.000 2.770 197 T HA 0.526 4.876 4.350 -0.000 0.000 0.283 197 T C -0.623 174.091 174.700 0.023 0.000 0.988 197 T CA -0.102 61.986 62.100 -0.020 0.000 0.957 197 T CB 0.346 69.198 68.868 -0.025 0.000 0.930 197 T HN 0.713 nan 8.240 nan 0.000 0.443 198 H N 2.155 121.173 119.070 -0.086 0.000 2.961 198 H HA 0.257 4.813 4.556 -0.000 0.000 0.371 198 H C 0.707 176.013 175.328 -0.036 0.000 1.190 198 H CA -0.786 55.213 56.048 -0.082 0.000 1.138 198 H CB 1.869 31.563 29.762 -0.113 0.000 1.816 198 H HN 0.654 nan 8.280 nan 0.000 0.551 199 K N 0.631 120.756 120.400 -0.457 0.000 2.442 199 K HA -0.084 4.236 4.320 -0.000 0.000 0.199 199 K C 0.916 177.471 176.600 -0.075 0.000 1.044 199 K CA 1.806 57.949 56.287 -0.241 0.000 0.941 199 K CB -0.170 32.169 32.500 -0.268 0.000 0.759 199 K HN 0.462 nan 8.250 nan 0.000 0.472 200 T N -1.382 113.223 114.554 0.084 0.000 3.163 200 T HA -0.015 4.335 4.350 -0.000 0.000 0.260 200 T C 0.468 175.231 174.700 0.105 0.000 1.156 200 T CA 0.125 62.331 62.100 0.177 0.000 1.072 200 T CB -0.419 68.647 68.868 0.330 0.000 0.937 200 T HN 0.357 nan 8.240 nan 0.000 0.528 201 S N -1.630 114.111 115.700 0.069 0.000 2.578 201 S HA 0.318 4.788 4.470 -0.000 0.000 0.285 201 S C 0.186 174.797 174.600 0.018 0.000 1.126 201 S CA -0.742 57.481 58.200 0.040 0.000 0.878 201 S CB 1.147 64.372 63.200 0.041 0.000 1.091 201 S HN -0.038 nan 8.310 nan 0.000 0.450 202 T N 1.900 116.459 114.554 0.008 0.000 3.055 202 T HA 0.145 4.495 4.350 -0.000 0.000 0.265 202 T C 0.530 175.227 174.700 -0.004 0.000 1.111 202 T CA 0.952 63.051 62.100 -0.002 0.000 1.118 202 T CB -0.181 68.685 68.868 -0.003 0.000 0.909 202 T HN 0.676 nan 8.240 nan 0.000 0.501 203 S N 3.254 118.953 115.700 -0.001 0.000 2.438 203 S HA 0.370 4.840 4.470 -0.000 0.000 0.293 203 S C -2.366 172.228 174.600 -0.010 0.000 1.141 203 S CA -1.257 56.939 58.200 -0.007 0.000 1.080 203 S CB 1.168 64.365 63.200 -0.005 0.000 0.978 203 S HN 0.240 nan 8.310 nan 0.000 0.479 204 P HA 0.234 nan 4.420 nan 0.000 0.271 204 P C -0.655 176.621 177.300 -0.041 0.000 1.218 204 P CA -0.337 62.743 63.100 -0.033 0.000 0.780 204 P CB 0.517 32.190 31.700 -0.045 0.000 0.901 205 I N 2.257 122.797 120.570 -0.051 0.000 2.396 205 I HA 0.110 4.280 4.170 -0.000 0.000 0.289 205 I C 0.216 176.285 176.117 -0.080 0.000 1.056 205 I CA -0.375 60.892 61.300 -0.055 0.000 1.365 205 I CB 0.787 38.752 38.000 -0.058 0.000 1.407 205 I HN 0.017 nan 8.210 nan 0.000 0.509 206 V N 7.324 127.196 119.914 -0.071 0.000 2.409 206 V HA 0.419 4.539 4.120 -0.000 0.000 0.291 206 V C -0.049 175.998 176.094 -0.079 0.000 1.020 206 V CA -0.832 61.415 62.300 -0.088 0.000 0.848 206 V CB 1.483 33.263 31.823 -0.071 0.000 0.990 206 V HN 0.536 nan 8.190 nan 0.000 0.430 207 K N 2.635 122.972 120.400 -0.105 0.000 2.270 207 K HA 0.835 5.155 4.320 -0.000 0.000 0.255 207 K C -0.492 176.075 176.600 -0.054 0.000 0.936 207 K CA -0.307 55.938 56.287 -0.071 0.000 0.809 207 K CB 2.179 34.630 32.500 -0.081 0.000 1.131 207 K HN 0.717 nan 8.250 nan 0.000 0.427 208 S N 1.927 117.636 115.700 0.015 0.000 2.615 208 S HA 0.824 5.293 4.470 -0.000 0.000 0.269 208 S C -1.928 172.777 174.600 0.174 0.000 1.161 208 S CA -0.768 57.452 58.200 0.033 0.000 0.817 208 S CB 0.756 63.933 63.200 -0.038 0.000 1.131 208 S HN 0.466 nan 8.310 nan 0.000 0.467 209 F N 0.454 120.458 119.950 0.090 0.000 2.693 209 F HA 0.671 5.198 4.527 -0.000 0.000 0.309 209 F C -1.496 174.394 175.800 0.149 0.000 1.129 209 F CA -0.974 57.082 58.000 0.095 0.000 0.948 209 F CB 0.854 39.905 39.000 0.086 0.000 1.315 209 F HN 0.412 nan 8.300 nan 0.000 0.447 210 N N 2.247 121.133 118.700 0.309 0.000 2.392 210 N HA 0.295 5.035 4.740 -0.000 0.000 0.283 210 N C 0.558 176.282 175.510 0.356 0.000 1.003 210 N CA -0.673 52.497 53.050 0.199 0.000 0.892 210 N CB 2.439 40.990 38.487 0.106 0.000 1.193 210 N HN 0.892 nan 8.380 nan 0.000 0.487 211 R N 2.345 123.047 120.500 0.336 0.000 2.159 211 R HA -0.111 4.229 4.340 -0.000 0.000 0.237 211 R C 0.902 177.300 176.300 0.163 0.000 1.131 211 R CA 1.577 57.857 56.100 0.300 0.000 0.982 211 R CB 0.059 30.416 30.300 0.095 0.000 0.868 211 R HN 0.710 nan 8.270 nan 0.000 0.453 212 N N -1.177 117.589 118.700 0.110 0.000 2.205 212 N HA -0.048 4.692 4.740 -0.000 0.000 0.201 212 N C -0.340 175.210 175.510 0.066 0.000 1.128 212 N CA -0.192 52.900 53.050 0.069 0.000 0.867 212 N CB 0.597 39.105 38.487 0.034 0.000 0.996 212 N HN 0.104 nan 8.380 nan 0.000 0.503 213 E N 1.818 122.070 120.200 0.087 0.000 2.874 213 E HA 0.105 4.455 4.350 -0.000 0.000 0.320 213 E C -0.332 176.321 176.600 0.089 0.000 1.141 213 E CA -0.787 55.656 56.400 0.070 0.000 0.774 213 E CB 0.425 30.157 29.700 0.052 0.000 1.542 213 E HN 0.436 nan 8.360 nan 0.000 0.380 214 C N 0.000 119.351 119.300 0.085 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.066 59.018 0.081 0.000 1.963 214 C CB 0.000 27.771 27.740 0.052 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568