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 1gkf_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSSEIKIVRD EYGXPHIYAN DTWHLFYGYG YVVAQDRLFQ MEMARRSTQG DATA SEQUENCE TVAEVLGKDF VKFDKDIRRN YWPDAIRAQI AALSPEDMSI LQGYADGMNA DATA SEQUENCE WIDKVNTNPE TLLPKQFNTF GFTPKRWEPF DVAMIFVGTM ANRFSDSTSE DATA SEQUENCE IDNLALLTAL KDKYGVSQGM AVFNQLKWLV NPSAPTTIAV QESNYPLKFN DATA SEQUENCE QQNSQTA 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.531 174.600 -0.115 0.000 1.055 3 S CA 0.000 58.158 58.200 -0.069 0.000 1.107 3 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 4 S N 2.942 118.566 115.700 -0.127 0.000 2.428 4 S HA -0.007 4.467 4.470 0.007 0.000 0.230 4 S C 2.069 176.385 174.600 -0.473 0.000 1.014 4 S CA 1.424 59.499 58.200 -0.208 0.000 0.957 4 S CB -0.500 62.636 63.200 -0.106 0.000 0.784 4 S HN 0.986 nan 8.310 nan 0.000 0.499 5 S N 1.368 116.902 115.700 -0.277 0.000 2.406 5 S HA -0.029 4.445 4.470 0.007 0.000 0.228 5 S C 0.642 175.114 174.600 -0.213 0.000 1.020 5 S CA 0.209 58.289 58.200 -0.201 0.000 0.965 5 S CB -0.408 62.781 63.200 -0.018 0.000 0.798 5 S HN 0.579 nan 8.310 nan 0.000 0.488 6 E N 0.750 120.846 120.200 -0.173 0.000 2.344 6 E HA 0.434 4.788 4.350 0.007 0.000 0.270 6 E C -1.099 175.469 176.600 -0.053 0.000 1.021 6 E CA -0.186 56.165 56.400 -0.081 0.000 0.887 6 E CB 0.422 30.087 29.700 -0.058 0.000 0.997 6 E HN 0.454 nan 8.360 nan 0.000 0.429 7 I N 4.710 125.271 120.570 -0.014 0.000 2.447 7 I HA 0.259 4.433 4.170 0.007 0.000 0.287 7 I C -0.392 175.739 176.117 0.023 0.000 1.023 7 I CA -0.725 60.583 61.300 0.014 0.000 1.083 7 I CB 1.782 39.782 38.000 0.000 0.000 1.245 7 I HN 0.361 nan 8.210 nan 0.000 0.434 8 K N 7.386 127.835 120.400 0.082 0.000 2.235 8 K HA 0.660 4.984 4.320 0.007 0.000 0.266 8 K C -1.257 175.450 176.600 0.177 0.000 0.980 8 K CA -0.489 55.861 56.287 0.105 0.000 0.849 8 K CB 1.299 33.843 32.500 0.073 0.000 1.098 8 K HN 0.556 nan 8.250 nan 0.000 0.445 9 I N 4.614 125.253 120.570 0.115 0.000 2.362 9 I HA 0.251 4.425 4.170 0.007 0.000 0.289 9 I C -0.859 175.335 176.117 0.128 0.000 0.994 9 I CA -1.102 60.266 61.300 0.112 0.000 1.158 9 I CB 1.948 39.986 38.000 0.063 0.000 1.315 9 I HN 0.251 nan 8.210 nan 0.000 0.451 10 V N 6.916 126.943 119.914 0.188 0.000 2.409 10 V HA 0.469 4.592 4.120 0.007 0.000 0.291 10 V C -0.003 176.183 176.094 0.153 0.000 1.020 10 V CA -0.697 61.698 62.300 0.160 0.000 0.848 10 V CB 1.784 33.721 31.823 0.190 0.000 0.990 10 V HN 0.656 nan 8.190 nan 0.000 0.430 11 R N 2.704 123.260 120.500 0.094 0.000 2.407 11 R HA 0.456 4.800 4.340 0.007 0.000 0.303 11 R C -0.445 175.910 176.300 0.092 0.000 0.981 11 R CA -0.728 55.424 56.100 0.087 0.000 0.905 11 R CB 1.595 31.914 30.300 0.032 0.000 1.099 11 R HN 0.910 nan 8.270 nan 0.000 0.459 12 D N 0.983 121.460 120.400 0.129 0.000 2.440 12 D HA -0.030 4.614 4.640 0.007 0.000 0.269 12 D C 0.295 176.631 176.300 0.060 0.000 1.249 12 D CA -0.297 53.768 54.000 0.108 0.000 1.055 12 D CB 0.503 41.401 40.800 0.164 0.000 1.104 12 D HN 0.460 nan 8.370 nan 0.000 0.561 13 E N -1.802 118.419 120.200 0.035 0.000 2.418 13 E HA -0.109 4.245 4.350 0.007 0.000 0.197 13 E C 0.455 176.900 176.600 -0.258 0.000 1.026 13 E CA 0.603 56.945 56.400 -0.098 0.000 0.862 13 E CB -0.246 29.364 29.700 -0.150 0.000 0.799 13 E HN 0.423 nan 8.360 nan 0.000 0.518 14 Y N -0.013 120.294 120.300 0.012 0.000 2.555 14 Y HA 0.266 4.820 4.550 0.007 0.000 0.259 14 Y C 1.037 176.936 175.900 -0.002 0.000 1.179 14 Y CA 0.144 58.247 58.100 0.005 0.000 1.230 14 Y CB 0.912 39.375 38.460 0.005 0.000 1.146 14 Y HN 0.024 nan 8.280 nan 0.000 0.526 18 H N 1.715 120.727 119.070 -0.097 0.000 2.589 18 H HA 0.385 4.945 4.556 0.007 0.000 0.335 18 H C -0.380 174.790 175.328 -0.263 0.000 1.019 18 H CA -0.497 55.436 56.048 -0.192 0.000 1.213 18 H CB 2.023 31.743 29.762 -0.071 0.000 1.472 18 H HN 0.234 nan 8.280 nan 0.000 0.508 19 I N 4.225 124.579 120.570 -0.359 0.000 2.377 19 I HA 0.180 4.354 4.170 0.007 0.000 0.293 19 I C -0.395 175.397 176.117 -0.542 0.000 0.987 19 I CA -0.674 60.442 61.300 -0.306 0.000 1.185 19 I CB 0.561 38.400 38.000 -0.267 0.000 1.341 19 I HN 0.441 nan 8.210 nan 0.000 0.455 20 Y N 4.476 124.754 120.300 -0.037 0.000 2.328 20 Y HA 0.735 5.290 4.550 0.007 0.000 0.336 20 Y C 0.346 176.226 175.900 -0.034 0.000 0.960 20 Y CA -0.600 57.480 58.100 -0.034 0.000 1.134 20 Y CB 1.930 40.375 38.460 -0.026 0.000 1.166 20 Y HN 0.718 nan 8.280 nan 0.000 0.464 21 A N 2.018 124.874 122.820 0.061 0.000 2.599 21 A HA 0.527 4.851 4.320 0.007 0.000 0.290 21 A C -0.516 177.091 177.584 0.038 0.000 1.101 21 A CA -0.916 51.147 52.037 0.044 0.000 0.674 21 A CB 1.229 20.264 19.000 0.059 0.000 1.277 21 A HN 0.681 nan 8.150 nan 0.000 0.419 22 N N 0.311 119.020 118.700 0.015 0.000 2.205 22 N HA 0.145 4.889 4.740 0.007 0.000 0.201 22 N C -0.877 174.669 175.510 0.061 0.000 1.128 22 N CA 0.765 53.826 53.050 0.019 0.000 0.867 22 N CB 0.854 39.324 38.487 -0.028 0.000 0.996 22 N HN 0.833 nan 8.380 nan 0.000 0.503 23 D N -2.373 118.105 120.400 0.130 0.000 2.596 23 D HA 0.211 4.855 4.640 0.007 0.000 0.262 23 D C 0.637 177.106 176.300 0.281 0.000 1.210 23 D CA -0.506 53.615 54.000 0.201 0.000 0.873 23 D CB 0.536 41.469 40.800 0.221 0.000 1.408 23 D HN -0.310 nan 8.370 nan 0.000 0.441 24 T N -0.482 114.250 114.554 0.297 0.000 2.684 24 T HA -0.128 4.226 4.350 0.007 0.000 0.267 24 T C 1.193 176.181 174.700 0.479 0.000 1.036 24 T CA 1.703 64.030 62.100 0.378 0.000 1.148 24 T CB -0.563 68.498 68.868 0.321 0.000 0.863 24 T HN 0.559 nan 8.240 nan 0.000 0.436 25 W N 1.385 122.831 121.300 0.243 0.000 2.355 25 W HA -0.162 4.502 4.660 0.008 0.000 0.309 25 W C 2.149 178.770 176.519 0.170 0.000 1.206 25 W CA 1.435 58.895 57.345 0.193 0.000 1.284 25 W CB -0.443 29.060 29.460 0.071 0.000 1.145 25 W HN 0.417 nan 8.180 nan 0.000 0.502 26 H N -0.576 118.700 119.070 0.343 0.000 2.389 26 H HA -0.158 4.402 4.556 0.007 0.000 0.299 26 H C 1.937 177.255 175.328 -0.016 0.000 1.081 26 H CA 1.998 58.093 56.048 0.079 0.000 1.345 26 H CB -0.659 29.180 29.762 0.129 0.000 1.393 26 H HN 0.162 nan 8.280 nan 0.000 0.520 27 L N -0.386 120.910 121.223 0.122 0.000 2.017 27 L HA -0.130 4.214 4.340 0.007 0.000 0.208 27 L C 1.479 178.212 176.870 -0.228 0.000 1.073 27 L CA 1.616 56.391 54.840 -0.108 0.000 0.745 27 L CB -0.583 41.352 42.059 -0.207 0.000 0.894 27 L HN 0.139 nan 8.230 nan 0.000 0.432 28 F N -2.107 117.880 119.950 0.062 0.000 2.325 28 F HA -0.162 4.368 4.527 0.006 0.000 0.299 28 F C 2.271 178.025 175.800 -0.077 0.000 1.090 28 F CA 1.279 59.322 58.000 0.071 0.000 1.392 28 F CB -0.823 38.244 39.000 0.112 0.000 1.053 28 F HN 0.160 nan 8.300 nan 0.000 0.521 29 Y N 0.963 121.101 120.300 -0.270 0.000 2.145 29 Y HA -0.133 4.422 4.550 0.007 0.000 0.286 29 Y C 2.458 178.214 175.900 -0.239 0.000 1.145 29 Y CA 1.495 59.336 58.100 -0.432 0.000 1.148 29 Y CB -0.962 36.989 38.460 -0.847 0.000 0.981 29 Y HN 0.008 nan 8.280 nan 0.000 0.507 30 G N -0.865 107.998 108.800 0.104 0.000 2.422 30 G HA2 -0.329 3.635 3.960 0.007 0.000 0.218 30 G HA3 -0.329 3.635 3.960 0.007 0.000 0.218 30 G C 1.613 176.522 174.900 0.016 0.000 1.146 30 G CA 0.978 46.113 45.100 0.058 0.000 0.769 30 G HN 0.502 nan 8.290 nan 0.000 0.547 31 Y N 2.241 122.409 120.300 -0.221 0.000 2.114 31 Y HA -0.073 4.481 4.550 0.005 0.000 0.284 31 Y C 2.763 178.369 175.900 -0.491 0.000 1.143 31 Y CA 1.179 59.105 58.100 -0.291 0.000 1.135 31 Y CB -0.938 37.390 38.460 -0.220 0.000 0.980 31 Y HN 0.138 nan 8.280 nan 0.000 0.499 32 G N -1.158 107.247 108.800 -0.658 0.000 2.440 32 G HA2 -0.369 3.595 3.960 0.007 0.000 0.218 32 G HA3 -0.369 3.595 3.960 0.007 0.000 0.218 32 G C 1.729 176.322 174.900 -0.512 0.000 1.154 32 G CA 1.025 45.527 45.100 -0.996 0.000 0.767 32 G HN 0.535 nan 8.290 nan 0.000 0.552 33 Y N 1.708 121.740 120.300 -0.447 0.000 2.128 33 Y HA -0.219 4.336 4.550 0.007 0.000 0.284 33 Y C 2.974 178.678 175.900 -0.327 0.000 1.154 33 Y CA 2.336 60.246 58.100 -0.317 0.000 1.149 33 Y CB -0.344 37.987 38.460 -0.214 0.000 0.976 33 Y HN 0.129 nan 8.280 nan 0.000 0.505 34 V N -2.985 116.857 119.914 -0.120 0.000 2.515 34 V HA -0.180 3.944 4.120 0.007 0.000 0.250 34 V C 2.037 177.982 176.094 -0.248 0.000 1.058 34 V CA 1.626 63.801 62.300 -0.208 0.000 1.064 34 V CB -1.448 30.319 31.823 -0.094 0.000 0.675 34 V HN 0.254 nan 8.190 nan 0.000 0.461 35 V N 1.238 121.018 119.914 -0.223 0.000 2.295 35 V HA -0.157 3.967 4.120 0.007 0.000 0.246 35 V C 3.120 179.070 176.094 -0.241 0.000 1.049 35 V CA 2.275 64.452 62.300 -0.206 0.000 1.024 35 V CB -1.253 30.403 31.823 -0.279 0.000 0.648 35 V HN 0.655 nan 8.190 nan 0.000 0.447 36 A N -1.033 121.597 122.820 -0.317 0.000 2.015 36 A HA -0.251 4.073 4.320 0.007 0.000 0.219 36 A C 2.162 179.602 177.584 -0.239 0.000 1.163 36 A CA 1.678 53.591 52.037 -0.207 0.000 0.646 36 A CB -0.391 18.521 19.000 -0.147 0.000 0.806 36 A HN 0.647 nan 8.150 nan 0.000 0.448 37 Q N -0.660 118.769 119.800 -0.617 0.000 2.079 37 Q HA -0.140 4.204 4.340 0.007 0.000 0.200 37 Q C 1.166 177.005 176.000 -0.269 0.000 0.974 37 Q CA 1.422 56.789 55.803 -0.727 0.000 0.840 37 Q CB -0.091 28.053 28.738 -0.990 0.000 0.898 37 Q HN 0.572 nan 8.270 nan 0.000 0.430 38 D N -0.540 119.736 120.400 -0.207 0.000 2.240 38 D HA 0.004 4.648 4.640 0.007 0.000 0.206 38 D C 0.834 177.118 176.300 -0.028 0.000 0.963 38 D CA 0.746 54.687 54.000 -0.098 0.000 0.863 38 D CB 0.464 41.211 40.800 -0.088 0.000 0.973 38 D HN -0.000 nan 8.370 nan 0.000 0.501 39 R N 0.433 120.922 120.500 -0.018 0.000 2.599 39 R HA 0.139 4.483 4.340 0.007 0.000 0.451 39 R C 1.178 177.518 176.300 0.066 0.000 0.988 39 R CA -0.216 55.900 56.100 0.027 0.000 1.085 39 R CB -0.118 30.187 30.300 0.008 0.000 1.452 39 R HN 0.061 nan 8.270 nan 0.000 0.596 40 L N 0.367 121.665 121.223 0.125 0.000 2.012 40 L HA -0.057 4.287 4.340 0.007 0.000 0.210 40 L C 1.802 178.852 176.870 0.299 0.000 1.073 40 L CA 1.821 56.795 54.840 0.223 0.000 0.748 40 L CB -0.538 41.721 42.059 0.333 0.000 0.891 40 L HN 0.177 nan 8.230 nan 0.000 0.431 41 F N 0.079 120.078 119.950 0.081 0.000 2.134 41 F HA -0.242 4.287 4.527 0.003 0.000 0.299 41 F C 2.699 178.442 175.800 -0.094 0.000 1.097 41 F CA 2.068 59.949 58.000 -0.198 0.000 1.264 41 F CB -0.443 38.291 39.000 -0.444 0.000 1.001 41 F HN 0.331 nan 8.300 nan 0.000 0.479 42 Q N -0.404 119.385 119.800 -0.017 0.000 2.061 42 Q HA -0.241 4.103 4.340 0.007 0.000 0.204 42 Q C 2.115 178.080 176.000 -0.060 0.000 0.984 42 Q CA 2.015 57.776 55.803 -0.070 0.000 0.846 42 Q CB -0.109 28.639 28.738 0.016 0.000 0.902 42 Q HN 0.319 nan 8.270 nan 0.000 0.421 43 M N 0.312 119.938 119.600 0.043 0.000 2.132 43 M HA -0.140 4.344 4.480 0.007 0.000 0.263 43 M C 2.049 178.539 176.300 0.318 0.000 1.065 43 M CA 1.529 56.929 55.300 0.167 0.000 1.122 43 M CB -0.991 31.666 32.600 0.096 0.000 1.365 43 M HN 0.249 nan 8.290 nan 0.000 0.411 44 E N 0.634 120.989 120.200 0.258 0.000 2.077 44 E HA -0.154 4.200 4.350 0.007 0.000 0.193 44 E C 1.847 178.421 176.600 -0.043 0.000 0.989 44 E CA 1.423 57.966 56.400 0.237 0.000 0.800 44 E CB -0.038 29.842 29.700 0.299 0.000 0.746 44 E HN 0.237 nan 8.360 nan 0.000 0.452 45 M N -0.055 119.371 119.600 -0.291 0.000 2.319 45 M HA 0.117 4.601 4.480 0.007 0.000 0.265 45 M C 2.208 178.396 176.300 -0.187 0.000 1.068 45 M CA 1.328 56.415 55.300 -0.355 0.000 1.118 45 M CB -1.146 31.094 32.600 -0.600 0.000 1.395 45 M HN 0.277 nan 8.290 nan 0.000 0.435 46 A N 0.104 122.869 122.820 -0.092 0.000 1.930 46 A HA -0.175 4.149 4.320 0.007 0.000 0.217 46 A C 2.368 179.939 177.584 -0.022 0.000 1.175 46 A CA 1.718 53.738 52.037 -0.028 0.000 0.627 46 A CB -0.663 18.355 19.000 0.030 0.000 0.815 46 A HN 0.467 nan 8.150 nan 0.000 0.443 47 R N -0.232 120.261 120.500 -0.011 0.000 2.080 47 R HA -0.156 4.188 4.340 0.007 0.000 0.236 47 R C 2.346 178.565 176.300 -0.135 0.000 1.137 47 R CA 1.869 57.885 56.100 -0.140 0.000 0.943 47 R CB -0.279 29.793 30.300 -0.380 0.000 0.846 47 R HN 0.517 nan 8.270 nan 0.000 0.431 48 R N -0.266 120.162 120.500 -0.120 0.000 2.096 48 R HA -0.036 4.308 4.340 0.007 0.000 0.235 48 R C 2.457 178.756 176.300 -0.002 0.000 1.127 48 R CA 1.642 57.685 56.100 -0.095 0.000 0.968 48 R CB -0.144 30.064 30.300 -0.153 0.000 0.861 48 R HN 0.210 nan 8.270 nan 0.000 0.440 49 S N 0.127 115.830 115.700 0.005 0.000 2.368 49 S HA -0.126 4.348 4.470 0.007 0.000 0.224 49 S C 2.091 176.761 174.600 0.117 0.000 1.029 49 S CA 1.880 60.188 58.200 0.179 0.000 0.988 49 S CB -0.269 62.976 63.200 0.076 0.000 0.838 49 S HN 0.578 nan 8.310 nan 0.000 0.462 50 T N -0.196 114.337 114.554 -0.034 0.000 3.035 50 T HA 0.063 4.417 4.350 0.007 0.000 0.268 50 T C 1.370 175.928 174.700 -0.237 0.000 1.109 50 T CA 0.697 62.704 62.100 -0.155 0.000 1.119 50 T CB -0.154 68.602 68.868 -0.185 0.000 0.900 50 T HN 0.371 nan 8.240 nan 0.000 0.503 51 Q N 0.317 120.046 119.800 -0.119 0.000 2.217 51 Q HA 0.372 4.716 4.340 0.007 0.000 0.217 51 Q C 0.997 177.006 176.000 0.014 0.000 0.844 51 Q CA 0.035 55.818 55.803 -0.034 0.000 0.957 51 Q CB 0.910 29.660 28.738 0.021 0.000 1.127 51 Q HN 0.666 nan 8.270 nan 0.000 0.503 52 G N 2.323 111.119 108.800 -0.007 0.000 2.324 52 G HA2 -0.248 3.716 3.960 0.007 0.000 0.292 52 G HA3 -0.248 3.716 3.960 0.007 0.000 0.292 52 G C 0.323 175.248 174.900 0.041 0.000 1.079 52 G CA 0.696 45.799 45.100 0.004 0.000 1.026 52 G HN 0.361 nan 8.290 nan 0.000 0.506 53 T N -3.705 110.870 114.554 0.037 0.000 3.442 53 T HA 0.469 4.823 4.350 0.007 0.000 0.295 53 T C 1.667 176.335 174.700 -0.052 0.000 1.007 53 T CA 0.657 62.749 62.100 -0.013 0.000 0.962 53 T CB 0.824 69.664 68.868 -0.048 0.000 1.187 53 T HN 0.416 nan 8.240 nan 0.000 0.490 54 V N 1.252 121.165 119.914 -0.003 0.000 2.379 54 V HA 0.037 4.161 4.120 0.007 0.000 0.245 54 V C 3.115 179.128 176.094 -0.134 0.000 1.044 54 V CA 1.883 64.095 62.300 -0.147 0.000 1.036 54 V CB -1.086 30.613 31.823 -0.206 0.000 0.664 54 V HN 0.716 nan 8.190 nan 0.000 0.453 55 A N -0.170 122.674 122.820 0.040 0.000 2.019 55 A HA -0.256 4.068 4.320 0.007 0.000 0.219 55 A C 2.248 179.830 177.584 -0.003 0.000 1.164 55 A CA 1.768 53.855 52.037 0.084 0.000 0.644 55 A CB -0.517 18.569 19.000 0.144 0.000 0.805 55 A HN 0.648 nan 8.150 nan 0.000 0.449 56 E N 0.176 120.344 120.200 -0.052 0.000 2.160 56 E HA -0.180 4.174 4.350 0.007 0.000 0.195 56 E C 1.696 178.216 176.600 -0.134 0.000 0.991 56 E CA 2.020 58.371 56.400 -0.081 0.000 0.810 56 E CB -0.109 29.531 29.700 -0.099 0.000 0.742 56 E HN 0.600 nan 8.360 nan 0.000 0.466 57 V N -2.477 117.299 119.914 -0.229 0.000 3.379 57 V HA 0.127 4.251 4.120 0.007 0.000 0.249 57 V C 1.835 177.873 176.094 -0.093 0.000 1.184 57 V CA 0.217 62.350 62.300 -0.278 0.000 1.106 57 V CB 0.056 31.410 31.823 -0.781 0.000 0.826 57 V HN 0.155 nan 8.190 nan 0.000 0.465 58 L N 1.181 122.345 121.223 -0.098 0.000 2.664 58 L HA 0.700 5.043 4.340 0.007 0.000 0.233 58 L C 1.251 178.217 176.870 0.160 0.000 1.113 58 L CA 0.612 55.456 54.840 0.007 0.000 0.896 58 L CB -0.053 41.835 42.059 -0.285 0.000 1.163 58 L HN 0.654 nan 8.230 nan 0.000 0.497 59 G N 1.787 110.669 108.800 0.135 0.000 2.582 59 G HA2 -0.268 3.696 3.960 0.007 0.000 0.222 59 G HA3 -0.268 3.696 3.960 0.007 0.000 0.222 59 G C 0.504 175.516 174.900 0.187 0.000 1.311 59 G CA 0.038 45.226 45.100 0.147 0.000 0.915 59 G HN 0.294 nan 8.290 nan 0.000 0.528 60 K N -0.659 119.812 120.400 0.119 0.000 2.211 60 K HA -0.069 4.255 4.320 0.007 0.000 0.204 60 K C 1.317 177.944 176.600 0.046 0.000 1.047 60 K CA 2.157 58.491 56.287 0.079 0.000 0.935 60 K CB -0.100 32.426 32.500 0.043 0.000 0.728 60 K HN 0.313 nan 8.250 nan 0.000 0.452 61 D N 0.264 120.678 120.400 0.022 0.000 2.350 61 D HA -0.079 4.565 4.640 0.007 0.000 0.216 61 D C 0.559 176.599 176.300 -0.432 0.000 0.968 61 D CA 0.855 54.728 54.000 -0.211 0.000 0.894 61 D CB -0.043 40.585 40.800 -0.287 0.000 0.909 61 D HN 0.326 nan 8.370 nan 0.000 0.520 62 F N -0.684 119.289 119.950 0.039 0.000 2.661 62 F HA 0.113 4.641 4.527 0.002 0.000 0.306 62 F C 1.878 177.759 175.800 0.134 0.000 1.094 62 F CA -0.211 57.838 58.000 0.081 0.000 1.254 62 F CB 0.273 39.288 39.000 0.025 0.000 1.040 62 F HN -0.224 nan 8.300 nan 0.000 0.562 63 V N 0.513 120.532 119.914 0.176 0.000 2.261 63 V HA -0.326 3.798 4.120 0.007 0.000 0.246 63 V C 2.603 178.759 176.094 0.104 0.000 1.047 63 V CA 2.115 64.490 62.300 0.126 0.000 1.015 63 V CB -0.415 31.449 31.823 0.069 0.000 0.642 63 V HN 0.306 nan 8.190 nan 0.000 0.446 64 K N -0.524 119.922 120.400 0.076 0.000 2.057 64 K HA -0.235 4.089 4.320 0.007 0.000 0.207 64 K C 2.156 178.798 176.600 0.070 0.000 1.049 64 K CA 1.922 58.239 56.287 0.049 0.000 0.931 64 K CB -0.347 32.168 32.500 0.026 0.000 0.714 64 K HN 0.379 nan 8.250 nan 0.000 0.440 65 F N 2.530 122.488 119.950 0.014 0.000 2.043 65 F HA -0.305 4.226 4.527 0.008 0.000 0.297 65 F C 1.718 177.547 175.800 0.049 0.000 1.121 65 F CA 2.182 60.208 58.000 0.044 0.000 1.199 65 F CB -0.438 38.632 39.000 0.118 0.000 0.968 65 F HN 0.135 nan 8.300 nan 0.000 0.478 66 D N 0.444 120.880 120.400 0.061 0.000 2.123 66 D HA -0.175 4.469 4.640 0.007 0.000 0.196 66 D C 2.212 178.444 176.300 -0.113 0.000 0.992 66 D CA 1.557 55.532 54.000 -0.042 0.000 0.833 66 D CB -0.335 40.529 40.800 0.107 0.000 0.954 66 D HN 0.399 nan 8.370 nan 0.000 0.455 67 K N 0.378 120.742 120.400 -0.059 0.000 2.057 67 K HA -0.126 4.197 4.320 0.007 0.000 0.207 67 K C 1.641 178.190 176.600 -0.085 0.000 1.049 67 K CA 1.143 57.400 56.287 -0.050 0.000 0.931 67 K CB 0.013 32.500 32.500 -0.021 0.000 0.714 67 K HN 0.068 nan 8.250 nan 0.000 0.440 68 D N 0.805 121.123 120.400 -0.137 0.000 2.144 68 D HA -0.116 4.528 4.640 0.007 0.000 0.200 68 D C 1.881 178.070 176.300 -0.185 0.000 0.978 68 D CA 0.820 54.733 54.000 -0.145 0.000 0.833 68 D CB -0.063 40.644 40.800 -0.156 0.000 0.961 68 D HN 0.057 nan 8.370 nan 0.000 0.470 69 I N 0.998 121.368 120.570 -0.333 0.000 2.179 69 I HA -0.205 3.969 4.170 0.007 0.000 0.242 69 I C 2.299 178.404 176.117 -0.019 0.000 1.088 69 I CA 1.144 62.282 61.300 -0.270 0.000 1.357 69 I CB -0.727 37.021 38.000 -0.420 0.000 1.051 69 I HN 0.041 nan 8.210 nan 0.000 0.409 70 R N 0.224 120.731 120.500 0.012 0.000 2.092 70 R HA -0.112 4.232 4.340 0.007 0.000 0.231 70 R C 2.332 178.681 176.300 0.082 0.000 1.119 70 R CA 0.900 57.067 56.100 0.112 0.000 0.970 70 R CB -0.298 30.011 30.300 0.016 0.000 0.864 70 R HN 0.312 nan 8.270 nan 0.000 0.440 71 R N 0.351 120.875 120.500 0.039 0.000 2.189 71 R HA -0.056 4.288 4.340 0.007 0.000 0.223 71 R C 1.362 177.723 176.300 0.101 0.000 1.092 71 R CA 0.888 57.021 56.100 0.056 0.000 0.989 71 R CB -0.114 30.201 30.300 0.025 0.000 0.876 71 R HN 0.076 nan 8.270 nan 0.000 0.457 72 N N -0.148 118.618 118.700 0.111 0.000 2.370 72 N HA -0.034 4.710 4.740 0.007 0.000 0.198 72 N C -1.112 174.549 175.510 0.251 0.000 1.156 72 N CA 0.052 53.176 53.050 0.124 0.000 0.839 72 N CB 0.307 38.816 38.487 0.037 0.000 0.989 72 N HN 0.162 nan 8.380 nan 0.000 0.468 73 Y N -3.441 116.900 120.300 0.067 0.000 2.705 73 Y HA 0.518 5.073 4.550 0.008 0.000 0.332 73 Y C -1.873 174.157 175.900 0.217 0.000 1.221 73 Y CA -1.994 56.178 58.100 0.120 0.000 1.059 73 Y CB 0.389 38.887 38.460 0.064 0.000 1.298 73 Y HN -0.070 nan 8.280 nan 0.000 0.459 74 W N 5.644 126.814 121.300 -0.218 0.000 2.492 74 W HA 0.328 4.991 4.660 0.006 0.000 0.287 74 W C -2.324 174.017 176.519 -0.298 0.000 1.008 74 W CA -2.176 54.998 57.345 -0.285 0.000 1.557 74 W CB 1.963 31.365 29.460 -0.096 0.000 1.419 74 W HN 0.575 nan 8.180 nan 0.000 0.408 75 P HA -0.215 nan 4.420 nan 0.000 0.217 75 P C 0.976 178.213 177.300 -0.104 0.000 1.148 75 P CA 1.646 64.569 63.100 -0.295 0.000 0.828 75 P CB 0.436 31.937 31.700 -0.332 0.000 0.783 76 D N -0.007 120.239 120.400 -0.257 0.000 2.178 76 D HA -0.086 4.558 4.640 0.007 0.000 0.201 76 D C 2.114 178.483 176.300 0.115 0.000 0.980 76 D CA 1.439 55.394 54.000 -0.075 0.000 0.842 76 D CB -0.703 40.074 40.800 -0.037 0.000 0.948 76 D HN 0.148 nan 8.370 nan 0.000 0.472 77 A N 0.893 123.866 122.820 0.255 0.000 1.930 77 A HA -0.122 4.202 4.320 0.007 0.000 0.217 77 A C 2.125 179.828 177.584 0.198 0.000 1.175 77 A CA 0.717 52.901 52.037 0.245 0.000 0.627 77 A CB -0.380 18.791 19.000 0.284 0.000 0.815 77 A HN 0.104 nan 8.150 nan 0.000 0.443 78 I N -0.160 120.556 120.570 0.244 0.000 2.226 78 I HA -0.196 3.978 4.170 0.007 0.000 0.245 78 I C 2.510 178.779 176.117 0.253 0.000 1.100 78 I CA 1.395 62.857 61.300 0.269 0.000 1.374 78 I CB -1.327 36.898 38.000 0.377 0.000 1.057 78 I HN 0.361 nan 8.210 nan 0.000 0.413 79 R N 0.722 121.364 120.500 0.237 0.000 2.120 79 R HA -0.073 4.271 4.340 0.007 0.000 0.234 79 R C 2.343 178.703 176.300 0.100 0.000 1.123 79 R CA 1.367 57.554 56.100 0.146 0.000 0.975 79 R CB -0.301 29.994 30.300 -0.007 0.000 0.866 79 R HN 0.356 nan 8.270 nan 0.000 0.446 80 A N 1.075 123.951 122.820 0.094 0.000 1.930 80 A HA -0.185 4.139 4.320 0.007 0.000 0.217 80 A C 1.996 179.624 177.584 0.074 0.000 1.175 80 A CA 1.054 53.136 52.037 0.074 0.000 0.627 80 A CB -0.240 18.806 19.000 0.076 0.000 0.815 80 A HN 0.310 nan 8.150 nan 0.000 0.443 81 Q N -0.511 119.343 119.800 0.089 0.000 2.119 81 Q HA -0.062 4.282 4.340 0.007 0.000 0.201 81 Q C 1.962 178.001 176.000 0.064 0.000 0.972 81 Q CA 1.410 57.257 55.803 0.074 0.000 0.847 81 Q CB -0.290 28.498 28.738 0.083 0.000 0.903 81 Q HN 0.740 nan 8.270 nan 0.000 0.433 82 I N 0.569 121.188 120.570 0.082 0.000 2.226 82 I HA -0.256 3.918 4.170 0.007 0.000 0.245 82 I C 2.333 178.485 176.117 0.057 0.000 1.100 82 I CA 0.974 62.318 61.300 0.072 0.000 1.374 82 I CB -0.350 37.714 38.000 0.106 0.000 1.057 82 I HN 0.147 nan 8.210 nan 0.000 0.413 83 A N 0.559 123.414 122.820 0.057 0.000 2.067 83 A HA -0.022 4.302 4.320 0.007 0.000 0.219 83 A C 2.371 179.977 177.584 0.037 0.000 1.158 83 A CA 1.518 53.582 52.037 0.044 0.000 0.661 83 A CB -0.572 18.451 19.000 0.038 0.000 0.801 83 A HN 0.434 nan 8.150 nan 0.000 0.452 84 A N -0.707 122.135 122.820 0.037 0.000 2.208 84 A HA 0.395 4.719 4.320 0.007 0.000 0.209 84 A C 0.921 178.521 177.584 0.026 0.000 1.161 84 A CA -0.154 51.901 52.037 0.030 0.000 0.782 84 A CB -0.362 18.657 19.000 0.031 0.000 0.816 84 A HN 0.444 nan 8.150 nan 0.000 0.477 85 L N 1.336 122.575 121.223 0.026 0.000 2.467 85 L HA 0.146 4.490 4.340 0.007 0.000 0.270 85 L C 1.187 178.070 176.870 0.022 0.000 1.205 85 L CA -0.352 54.500 54.840 0.020 0.000 0.828 85 L CB 0.740 42.809 42.059 0.016 0.000 1.101 85 L HN 0.433 nan 8.230 nan 0.000 0.479 86 S N 1.456 117.167 115.700 0.019 0.000 2.589 86 S HA 0.167 4.641 4.470 0.007 0.000 0.265 86 S C -1.836 172.782 174.600 0.029 0.000 1.342 86 S CA -1.076 57.138 58.200 0.023 0.000 1.005 86 S CB 0.778 63.991 63.200 0.022 0.000 0.909 86 S HN 0.427 nan 8.310 nan 0.000 0.555 87 P HA -0.123 nan 4.420 nan 0.000 0.216 87 P C 1.536 178.870 177.300 0.056 0.000 1.153 87 P CA 1.121 64.246 63.100 0.042 0.000 0.858 87 P CB 0.048 31.769 31.700 0.036 0.000 0.789 88 E N -0.386 119.846 120.200 0.053 0.000 2.051 88 E HA -0.176 4.178 4.350 0.007 0.000 0.192 88 E C 1.675 178.303 176.600 0.047 0.000 0.991 88 E CA 1.224 57.663 56.400 0.065 0.000 0.799 88 E CB -0.798 28.938 29.700 0.060 0.000 0.748 88 E HN 0.294 nan 8.360 nan 0.000 0.449 89 D N 0.154 120.565 120.400 0.020 0.000 2.117 89 D HA -0.142 4.502 4.640 0.007 0.000 0.198 89 D C 1.937 178.223 176.300 -0.022 0.000 0.982 89 D CA 0.790 54.779 54.000 -0.019 0.000 0.828 89 D CB -0.271 40.514 40.800 -0.025 0.000 0.967 89 D HN 0.100 nan 8.370 nan 0.000 0.464 90 M N 0.826 120.437 119.600 0.018 0.000 2.202 90 M HA -0.102 4.382 4.480 0.007 0.000 0.262 90 M C 1.925 178.273 176.300 0.080 0.000 1.063 90 M CA 1.191 56.516 55.300 0.041 0.000 1.097 90 M CB -0.410 32.227 32.600 0.060 0.000 1.382 90 M HN -0.238 nan 8.290 nan 0.000 0.413 91 S N 0.313 116.084 115.700 0.119 0.000 2.400 91 S HA -0.093 4.381 4.470 0.007 0.000 0.232 91 S C 1.835 176.531 174.600 0.160 0.000 1.025 91 S CA 1.504 59.845 58.200 0.235 0.000 0.993 91 S CB -0.600 62.755 63.200 0.258 0.000 0.808 91 S HN 0.595 nan 8.310 nan 0.000 0.478 92 I N 1.162 121.699 120.570 -0.056 0.000 2.142 92 I HA -0.198 3.976 4.170 0.007 0.000 0.240 92 I C 2.029 177.998 176.117 -0.246 0.000 1.078 92 I CA 1.205 62.246 61.300 -0.432 0.000 1.343 92 I CB -0.394 37.191 38.000 -0.691 0.000 1.046 92 I HN 0.248 nan 8.210 nan 0.000 0.405 93 L N -0.178 120.962 121.223 -0.137 0.000 2.056 93 L HA -0.211 4.132 4.340 0.007 0.000 0.207 93 L C 2.658 179.574 176.870 0.076 0.000 1.078 93 L CA 1.164 55.966 54.840 -0.063 0.000 0.749 93 L CB -0.622 41.407 42.059 -0.050 0.000 0.901 93 L HN 0.245 nan 8.230 nan 0.000 0.433 94 Q N 0.578 120.463 119.800 0.141 0.000 2.046 94 Q HA -0.121 4.223 4.340 0.007 0.000 0.200 94 Q C 2.151 178.291 176.000 0.233 0.000 0.975 94 Q CA 1.961 57.914 55.803 0.250 0.000 0.836 94 Q CB -0.565 28.376 28.738 0.338 0.000 0.896 94 Q HN 0.391 nan 8.270 nan 0.000 0.428 95 G N -0.738 108.123 108.800 0.103 0.000 2.440 95 G HA2 -0.324 3.640 3.960 0.007 0.000 0.218 95 G HA3 -0.324 3.640 3.960 0.007 0.000 0.218 95 G C 1.268 176.066 174.900 -0.171 0.000 1.154 95 G CA 0.963 45.807 45.100 -0.426 0.000 0.767 95 G HN 0.478 nan 8.290 nan 0.000 0.552 96 Y N 2.008 122.255 120.300 -0.088 0.000 2.128 96 Y HA -0.057 4.497 4.550 0.006 0.000 0.284 96 Y C 2.982 178.780 175.900 -0.170 0.000 1.154 96 Y CA 1.447 59.474 58.100 -0.121 0.000 1.149 96 Y CB -0.543 37.850 38.460 -0.111 0.000 0.976 96 Y HN 0.254 nan 8.280 nan 0.000 0.505 97 A N -0.020 122.926 122.820 0.209 0.000 1.908 97 A HA -0.209 4.115 4.320 0.007 0.000 0.218 97 A C 1.965 179.578 177.584 0.048 0.000 1.181 97 A CA 2.074 54.219 52.037 0.181 0.000 0.627 97 A CB -0.878 18.276 19.000 0.256 0.000 0.818 97 A HN 0.529 nan 8.150 nan 0.000 0.445 98 D N -0.420 119.993 120.400 0.021 0.000 2.144 98 D HA -0.067 4.577 4.640 0.007 0.000 0.199 98 D C 2.058 178.117 176.300 -0.401 0.000 0.984 98 D CA 1.417 55.420 54.000 0.005 0.000 0.834 98 D CB -0.660 40.316 40.800 0.293 0.000 0.955 98 D HN 0.445 nan 8.370 nan 0.000 0.465 99 G N 0.605 108.930 108.800 -0.792 0.000 2.402 99 G HA2 -0.203 3.761 3.960 0.007 0.000 0.216 99 G HA3 -0.203 3.761 3.960 0.007 0.000 0.216 99 G C 1.602 176.215 174.900 -0.479 0.000 1.162 99 G CA 0.378 44.776 45.100 -1.169 0.000 0.777 99 G HN 0.105 nan 8.290 nan 0.000 0.539 100 M N 1.146 120.507 119.600 -0.400 0.000 2.082 100 M HA -0.087 4.397 4.480 0.007 0.000 0.258 100 M C 2.243 178.454 176.300 -0.148 0.000 1.069 100 M CA 1.157 56.255 55.300 -0.337 0.000 1.102 100 M CB -1.006 31.278 32.600 -0.526 0.000 1.336 100 M HN 0.163 nan 8.290 nan 0.000 0.404 101 N N 0.593 119.246 118.700 -0.079 0.000 2.244 101 N HA -0.027 4.717 4.740 0.007 0.000 0.183 101 N C 1.744 177.275 175.510 0.034 0.000 1.016 101 N CA 1.447 54.515 53.050 0.030 0.000 0.866 101 N CB -0.437 38.105 38.487 0.092 0.000 0.980 101 N HN 0.346 nan 8.380 nan 0.000 0.430 102 A N 0.753 123.589 122.820 0.026 0.000 1.908 102 A HA -0.162 4.162 4.320 0.007 0.000 0.218 102 A C 2.073 179.759 177.584 0.170 0.000 1.181 102 A CA 1.014 53.145 52.037 0.156 0.000 0.627 102 A CB -0.983 18.175 19.000 0.263 0.000 0.818 102 A HN 0.548 nan 8.150 nan 0.000 0.445 103 W N 0.366 121.620 121.300 -0.077 0.000 2.409 103 W HA -0.105 4.558 4.660 0.006 0.000 0.299 103 W C 1.784 178.220 176.519 -0.138 0.000 1.203 103 W CA 1.394 58.606 57.345 -0.222 0.000 1.298 103 W CB -0.157 28.979 29.460 -0.539 0.000 1.127 103 W HN 0.324 nan 8.180 nan 0.000 0.528 104 I N 0.978 121.490 120.570 -0.097 0.000 2.208 104 I HA -0.353 3.821 4.170 0.007 0.000 0.245 104 I C 1.989 177.986 176.117 -0.200 0.000 1.097 104 I CA 1.762 62.978 61.300 -0.140 0.000 1.363 104 I CB -0.659 37.339 38.000 -0.002 0.000 1.051 104 I HN -0.176 nan 8.210 nan 0.000 0.413 105 D N 0.942 121.264 120.400 -0.129 0.000 2.144 105 D HA -0.153 4.491 4.640 0.007 0.000 0.199 105 D C 2.185 178.362 176.300 -0.206 0.000 0.984 105 D CA 1.161 55.092 54.000 -0.114 0.000 0.834 105 D CB -0.142 40.638 40.800 -0.032 0.000 0.955 105 D HN 0.320 nan 8.370 nan 0.000 0.465 106 K N 0.271 120.468 120.400 -0.338 0.000 2.057 106 K HA -0.067 4.257 4.320 0.007 0.000 0.207 106 K C 2.178 178.466 176.600 -0.520 0.000 1.049 106 K CA 0.596 56.603 56.287 -0.466 0.000 0.931 106 K CB -0.139 31.934 32.500 -0.712 0.000 0.714 106 K HN -0.005 nan 8.250 nan 0.000 0.440 107 V N 2.109 121.637 119.914 -0.642 0.000 2.287 107 V HA -0.285 3.838 4.120 0.007 0.000 0.248 107 V C 1.520 177.448 176.094 -0.276 0.000 1.053 107 V CA 1.981 64.011 62.300 -0.449 0.000 1.027 107 V CB -0.631 30.958 31.823 -0.391 0.000 0.646 107 V HN 0.387 nan 8.190 nan 0.000 0.447 108 N N -0.909 117.649 118.700 -0.238 0.000 2.457 108 N HA -0.099 4.645 4.740 0.007 0.000 0.180 108 N C 1.608 177.041 175.510 -0.129 0.000 1.050 108 N CA 1.208 54.160 53.050 -0.164 0.000 0.906 108 N CB 0.010 38.418 38.487 -0.132 0.000 0.968 108 N HN 0.421 nan 8.380 nan 0.000 0.445 109 T N -0.154 114.313 114.554 -0.145 0.000 3.009 109 T HA 0.063 4.417 4.350 0.007 0.000 0.258 109 T C 0.245 174.886 174.700 -0.100 0.000 1.063 109 T CA 0.794 62.831 62.100 -0.105 0.000 1.139 109 T CB 0.031 68.836 68.868 -0.104 0.000 0.890 109 T HN 0.187 nan 8.240 nan 0.000 0.471 110 N N 1.049 119.673 118.700 -0.126 0.000 2.723 110 N HA 0.208 4.952 4.740 0.007 0.000 0.290 110 N C -2.234 173.217 175.510 -0.098 0.000 1.882 110 N CA -1.117 51.874 53.050 -0.098 0.000 0.851 110 N CB 1.798 40.231 38.487 -0.090 0.000 1.234 110 N HN 0.142 nan 8.380 nan 0.000 0.491 111 P HA -0.184 nan 4.420 nan 0.000 0.221 111 P C 1.074 178.348 177.300 -0.044 0.000 1.150 111 P CA 1.164 64.217 63.100 -0.079 0.000 0.800 111 P CB 0.388 32.039 31.700 -0.081 0.000 0.787 112 E N 1.014 121.193 120.200 -0.035 0.000 2.209 112 E HA -0.154 4.200 4.350 0.007 0.000 0.196 112 E C 1.203 177.797 176.600 -0.010 0.000 0.993 112 E CA 2.204 58.593 56.400 -0.018 0.000 0.819 112 E CB -1.415 28.276 29.700 -0.016 0.000 0.745 112 E HN 0.371 nan 8.360 nan 0.000 0.477 113 T N -2.678 111.869 114.554 -0.011 0.000 2.958 113 T HA 0.305 4.659 4.350 0.007 0.000 0.256 113 T C 1.870 176.583 174.700 0.021 0.000 0.983 113 T CA -0.245 61.859 62.100 0.007 0.000 0.924 113 T CB -0.189 68.686 68.868 0.013 0.000 1.136 113 T HN 0.111 nan 8.240 nan 0.000 0.506 114 L N 0.185 121.405 121.223 -0.005 0.000 2.638 114 L HA 0.503 4.847 4.340 0.007 0.000 0.232 114 L C 0.293 177.180 176.870 0.029 0.000 1.099 114 L CA -0.319 54.533 54.840 0.020 0.000 0.883 114 L CB 0.358 42.360 42.059 -0.095 0.000 1.136 114 L HN 0.211 nan 8.230 nan 0.000 0.492 115 L N 2.894 124.117 121.223 -0.000 0.000 2.369 115 L HA 0.307 4.651 4.340 0.007 0.000 0.279 115 L C -2.072 174.868 176.870 0.116 0.000 1.108 115 L CA -1.412 53.441 54.840 0.022 0.000 0.852 115 L CB 0.047 42.091 42.059 -0.025 0.000 1.169 115 L HN -0.199 nan 8.230 nan 0.000 0.452 116 P HA -0.042 nan 4.420 nan 0.000 0.264 116 P C 0.238 177.599 177.300 0.102 0.000 1.183 116 P CA 0.102 63.312 63.100 0.185 0.000 0.763 116 P CB 0.469 32.334 31.700 0.275 0.000 0.807 117 K N 2.731 123.131 120.400 -0.001 0.000 2.113 117 K HA -0.281 4.043 4.320 0.007 0.000 0.208 117 K C 1.432 177.953 176.600 -0.131 0.000 1.047 117 K CA 1.720 57.979 56.287 -0.047 0.000 0.928 117 K CB -0.030 32.438 32.500 -0.054 0.000 0.716 117 K HN 0.343 nan 8.250 nan 0.000 0.446 118 Q N -0.349 119.255 119.800 -0.326 0.000 2.226 118 Q HA -0.117 4.227 4.340 0.007 0.000 0.204 118 Q C 1.687 177.346 176.000 -0.568 0.000 0.975 118 Q CA 1.642 57.070 55.803 -0.626 0.000 0.866 118 Q CB -0.204 27.560 28.738 -1.623 0.000 0.915 118 Q HN 0.302 nan 8.270 nan 0.000 0.440 119 F N 0.583 120.326 119.950 -0.346 0.000 2.171 119 F HA -0.151 4.382 4.527 0.010 0.000 0.300 119 F C 1.851 177.570 175.800 -0.134 0.000 1.090 119 F CA 0.889 58.724 58.000 -0.275 0.000 1.293 119 F CB -0.254 38.587 39.000 -0.264 0.000 1.013 119 F HN 0.151 nan 8.300 nan 0.000 0.486 120 N N -0.398 118.342 118.700 0.066 0.000 2.171 120 N HA -0.113 4.631 4.740 0.007 0.000 0.184 120 N C 1.886 177.399 175.510 0.006 0.000 1.021 120 N CA 1.800 54.872 53.050 0.036 0.000 0.854 120 N CB -0.897 37.595 38.487 0.009 0.000 0.994 120 N HN 0.185 nan 8.380 nan 0.000 0.426 121 T N 0.472 114.991 114.554 -0.058 0.000 2.684 121 T HA -0.070 4.284 4.350 0.007 0.000 0.267 121 T C 1.466 176.049 174.700 -0.194 0.000 1.036 121 T CA 1.071 63.069 62.100 -0.171 0.000 1.148 121 T CB -0.323 68.371 68.868 -0.290 0.000 0.863 121 T HN 0.181 nan 8.240 nan 0.000 0.436 122 F N 0.676 120.626 119.950 0.001 0.000 2.789 122 F HA 0.352 4.882 4.527 0.004 0.000 0.300 122 F C 1.824 177.807 175.800 0.305 0.000 1.132 122 F CA 0.076 58.179 58.000 0.172 0.000 1.404 122 F CB -0.160 39.028 39.000 0.313 0.000 1.114 122 F HN 0.300 nan 8.300 nan 0.000 0.584 123 G N 1.086 110.088 108.800 0.337 0.000 2.212 123 G HA2 -0.281 3.683 3.960 0.007 0.000 0.255 123 G HA3 -0.281 3.683 3.960 0.007 0.000 0.255 123 G C -0.207 174.950 174.900 0.430 0.000 1.062 123 G CA 0.307 45.586 45.100 0.298 0.000 0.815 123 G HN 0.450 nan 8.290 nan 0.000 0.497 124 F N -1.896 118.212 119.950 0.263 0.000 2.745 124 F HA 0.879 5.409 4.527 0.005 0.000 0.316 124 F C -0.250 175.715 175.800 0.274 0.000 1.155 124 F CA -0.851 57.291 58.000 0.237 0.000 0.937 124 F CB 0.909 40.046 39.000 0.228 0.000 1.361 124 F HN 0.583 nan 8.300 nan 0.000 0.472 125 T N -0.530 114.104 114.554 0.133 0.000 2.907 125 T HA 0.746 5.100 4.350 0.007 0.000 0.292 125 T C -3.124 171.488 174.700 -0.146 0.000 1.043 125 T CA -2.106 59.873 62.100 -0.201 0.000 1.003 125 T CB 1.921 70.709 68.868 -0.133 0.000 1.084 125 T HN 0.657 nan 8.240 nan 0.000 0.483 126 P HA 0.365 nan 4.420 nan 0.000 0.275 126 P C -0.832 176.466 177.300 -0.004 0.000 1.227 126 P CA -0.530 62.465 63.100 -0.175 0.000 0.781 126 P CB 0.838 32.328 31.700 -0.351 0.000 0.906 127 K N 2.030 122.493 120.400 0.104 0.000 2.238 127 K HA 0.442 4.766 4.320 0.007 0.000 0.239 127 K C 0.639 177.336 176.600 0.161 0.000 0.987 127 K CA -0.906 55.433 56.287 0.086 0.000 0.857 127 K CB 1.667 34.198 32.500 0.053 0.000 1.154 127 K HN 0.330 nan 8.250 nan 0.000 0.439 128 R N 0.276 120.868 120.500 0.154 0.000 2.827 128 R HA 0.062 4.406 4.340 0.007 0.000 0.269 128 R C -0.633 175.829 176.300 0.269 0.000 1.048 128 R CA 0.239 56.491 56.100 0.253 0.000 1.173 128 R CB 0.285 30.683 30.300 0.163 0.000 1.070 128 R HN 0.420 nan 8.270 nan 0.000 0.498 129 W N 0.521 121.860 121.300 0.065 0.000 2.639 129 W HA 0.287 4.950 4.660 0.004 0.000 0.347 129 W C -0.068 176.507 176.519 0.093 0.000 1.067 129 W CA -0.602 56.792 57.345 0.082 0.000 1.218 129 W CB 1.054 30.565 29.460 0.085 0.000 1.393 129 W HN 0.564 nan 8.180 nan 0.000 0.557 130 E N 1.279 121.647 120.200 0.280 0.000 2.339 130 E HA 0.534 4.888 4.350 0.007 0.000 0.262 130 E C -2.274 174.474 176.600 0.247 0.000 0.934 130 E CA -1.963 54.577 56.400 0.233 0.000 0.802 130 E CB 2.211 32.013 29.700 0.171 0.000 1.275 130 E HN -0.054 nan 8.360 nan 0.000 0.427 131 P HA -0.182 nan 4.420 nan 0.000 0.216 131 P C 0.973 178.371 177.300 0.163 0.000 1.154 131 P CA 1.173 64.370 63.100 0.161 0.000 0.865 131 P CB -0.068 31.714 31.700 0.136 0.000 0.789 132 F N 0.938 120.918 119.950 0.051 0.000 2.126 132 F HA -0.216 4.316 4.527 0.008 0.000 0.299 132 F C 1.625 177.442 175.800 0.030 0.000 1.096 132 F CA 1.724 59.746 58.000 0.036 0.000 1.255 132 F CB -0.638 38.377 39.000 0.024 0.000 0.997 132 F HN -0.147 nan 8.300 nan 0.000 0.479 133 D N 0.147 120.587 120.400 0.067 0.000 2.117 133 D HA -0.149 4.494 4.640 0.007 0.000 0.197 133 D C 2.567 178.868 176.300 0.003 0.000 0.987 133 D CA 1.673 55.606 54.000 -0.112 0.000 0.829 133 D CB -0.669 40.021 40.800 -0.184 0.000 0.961 133 D HN 0.283 nan 8.370 nan 0.000 0.460 134 V N 1.725 121.730 119.914 0.152 0.000 2.295 134 V HA -0.231 3.893 4.120 0.007 0.000 0.246 134 V C 2.621 178.652 176.094 -0.104 0.000 1.049 134 V CA 1.784 64.106 62.300 0.037 0.000 1.024 134 V CB -0.881 30.872 31.823 -0.116 0.000 0.648 134 V HN 0.172 nan 8.190 nan 0.000 0.447 135 A N -0.402 122.342 122.820 -0.127 0.000 1.908 135 A HA -0.239 4.085 4.320 0.007 0.000 0.218 135 A C 2.184 179.692 177.584 -0.126 0.000 1.181 135 A CA 2.130 54.092 52.037 -0.125 0.000 0.627 135 A CB -0.496 18.444 19.000 -0.100 0.000 0.818 135 A HN 0.413 nan 8.150 nan 0.000 0.445 136 M N -0.319 119.097 119.600 -0.306 0.000 2.374 136 M HA -0.019 4.465 4.480 0.007 0.000 0.264 136 M C 1.865 178.056 176.300 -0.183 0.000 1.067 136 M CA 0.686 55.780 55.300 -0.343 0.000 1.103 136 M CB -1.052 31.175 32.600 -0.620 0.000 1.402 136 M HN 0.326 nan 8.290 nan 0.000 0.444 137 I N -0.595 119.927 120.570 -0.080 0.000 2.163 137 I HA -0.305 3.869 4.170 0.007 0.000 0.243 137 I C 2.408 178.528 176.117 0.004 0.000 1.085 137 I CA 1.581 62.877 61.300 -0.007 0.000 1.347 137 I CB -1.365 36.679 38.000 0.072 0.000 1.044 137 I HN 0.189 nan 8.210 nan 0.000 0.408 138 F N 1.438 121.323 119.950 -0.109 0.000 2.146 138 F HA -0.159 4.374 4.527 0.009 0.000 0.298 138 F C 2.456 178.208 175.800 -0.080 0.000 1.096 138 F CA 1.340 59.291 58.000 -0.081 0.000 1.275 138 F CB -0.276 38.669 39.000 -0.092 0.000 1.008 138 F HN -0.214 nan 8.300 nan 0.000 0.480 139 V N 0.475 120.374 119.914 -0.024 0.000 2.295 139 V HA -0.263 3.861 4.120 0.007 0.000 0.246 139 V C 2.731 178.687 176.094 -0.229 0.000 1.049 139 V CA 2.092 64.309 62.300 -0.138 0.000 1.024 139 V CB -1.626 30.145 31.823 -0.086 0.000 0.648 139 V HN 0.547 nan 8.190 nan 0.000 0.447 140 G N -0.460 108.203 108.800 -0.229 0.000 2.443 140 G HA2 -0.206 3.758 3.960 0.007 0.000 0.219 140 G HA3 -0.206 3.758 3.960 0.007 0.000 0.219 140 G C 1.612 176.413 174.900 -0.165 0.000 1.131 140 G CA 1.550 46.518 45.100 -0.219 0.000 0.775 140 G HN 0.601 nan 8.290 nan 0.000 0.547 141 T N -3.634 110.826 114.554 -0.156 0.000 3.001 141 T HA 0.312 4.666 4.350 0.007 0.000 0.251 141 T C 1.837 176.488 174.700 -0.082 0.000 1.040 141 T CA 0.782 62.821 62.100 -0.101 0.000 0.985 141 T CB 0.294 69.136 68.868 -0.043 0.000 1.011 141 T HN 0.127 nan 8.240 nan 0.000 0.509 142 M N 1.692 121.158 119.600 -0.223 0.000 3.101 142 M HA 0.665 5.149 4.480 0.007 0.000 0.236 142 M C 2.316 178.515 176.300 -0.168 0.000 1.538 142 M CA 1.176 56.358 55.300 -0.197 0.000 1.309 142 M CB -0.614 31.606 32.600 -0.633 0.000 1.141 142 M HN 0.101 nan 8.290 nan 0.000 0.579 143 A N 0.799 123.422 122.820 -0.329 0.000 1.877 143 A HA -0.097 4.226 4.320 0.007 0.000 0.216 143 A C 1.811 179.328 177.584 -0.112 0.000 1.186 143 A CA 2.048 53.979 52.037 -0.176 0.000 0.620 143 A CB -1.040 17.872 19.000 -0.146 0.000 0.822 143 A HN 0.675 nan 8.150 nan 0.000 0.443 144 N N -1.204 117.413 118.700 -0.139 0.000 2.446 144 N HA -0.046 4.698 4.740 0.007 0.000 0.179 144 N C 1.704 177.117 175.510 -0.162 0.000 1.054 144 N CA 1.039 54.014 53.050 -0.124 0.000 0.905 144 N CB -0.143 38.263 38.487 -0.135 0.000 0.973 144 N HN 0.484 nan 8.380 nan 0.000 0.448 145 R N -0.070 120.299 120.500 -0.218 0.000 2.105 145 R HA 0.208 4.552 4.340 0.007 0.000 0.214 145 R C 0.622 176.555 176.300 -0.611 0.000 1.091 145 R CA 1.042 56.884 56.100 -0.429 0.000 1.007 145 R CB -0.277 29.717 30.300 -0.509 0.000 0.912 145 R HN 0.067 nan 8.270 nan 0.000 0.450 146 F N -1.113 118.785 119.950 -0.087 0.000 2.688 146 F HA 0.415 4.943 4.527 0.001 0.000 0.310 146 F C 0.994 176.753 175.800 -0.068 0.000 1.098 146 F CA -0.165 57.793 58.000 -0.071 0.000 1.228 146 F CB 0.958 39.916 39.000 -0.071 0.000 1.042 146 F HN -0.040 nan 8.300 nan 0.000 0.557 147 S N -0.651 115.059 115.700 0.017 0.000 3.009 147 S HA 0.093 4.567 4.470 0.007 0.000 0.254 147 S C -0.403 174.194 174.600 -0.005 0.000 1.004 147 S CA -0.159 58.054 58.200 0.022 0.000 1.119 147 S CB -0.097 63.117 63.200 0.024 0.000 1.075 147 S HN 0.180 nan 8.310 nan 0.000 0.618 148 D N 1.344 121.725 120.400 -0.031 0.000 2.886 148 D HA 0.378 5.022 4.640 0.007 0.000 0.355 148 D C -0.989 175.289 176.300 -0.037 0.000 1.274 148 D CA 0.037 54.019 54.000 -0.030 0.000 0.836 148 D CB 0.532 41.310 40.800 -0.037 0.000 1.109 148 D HN 0.028 nan 8.370 nan 0.000 0.488 149 S N 0.401 116.083 115.700 -0.031 0.000 2.474 149 S HA 0.624 5.098 4.470 0.007 0.000 0.321 149 S C -0.471 174.112 174.600 -0.028 0.000 1.080 149 S CA -0.550 57.628 58.200 -0.036 0.000 1.106 149 S CB 1.676 64.853 63.200 -0.037 0.000 0.984 149 S HN 0.268 nan 8.310 nan 0.000 0.464 150 T N 0.977 115.516 114.554 -0.026 0.000 2.894 150 T HA 0.537 4.891 4.350 0.007 0.000 0.309 150 T C -0.351 174.338 174.700 -0.018 0.000 1.208 150 T CA -0.552 61.536 62.100 -0.019 0.000 1.016 150 T CB 1.239 70.100 68.868 -0.012 0.000 1.192 150 T HN 0.456 nan 8.240 nan 0.000 0.491 151 S N 1.994 117.687 115.700 -0.012 0.000 2.977 151 S HA 0.295 4.769 4.470 0.007 0.000 0.250 151 S C 0.793 175.401 174.600 0.013 0.000 1.005 151 S CA -0.507 57.690 58.200 -0.005 0.000 1.081 151 S CB 0.049 63.242 63.200 -0.012 0.000 1.018 151 S HN 0.760 nan 8.310 nan 0.000 0.539 152 E N 1.423 121.631 120.200 0.012 0.000 2.153 152 E HA -0.045 4.308 4.350 0.007 0.000 0.194 152 E C 1.321 177.930 176.600 0.015 0.000 0.988 152 E CA 1.396 57.810 56.400 0.022 0.000 0.811 152 E CB -0.302 29.405 29.700 0.013 0.000 0.746 152 E HN 0.645 nan 8.360 nan 0.000 0.466 153 I N 1.358 121.932 120.570 0.007 0.000 2.252 153 I HA -0.237 3.937 4.170 0.007 0.000 0.245 153 I C 1.868 177.990 176.117 0.008 0.000 1.102 153 I CA 0.912 62.213 61.300 0.001 0.000 1.385 153 I CB -0.176 37.823 38.000 -0.002 0.000 1.064 153 I HN -0.008 nan 8.210 nan 0.000 0.414 154 D N 0.923 121.332 120.400 0.014 0.000 2.117 154 D HA -0.144 4.500 4.640 0.007 0.000 0.197 154 D C 1.910 178.241 176.300 0.051 0.000 0.987 154 D CA 1.090 55.104 54.000 0.023 0.000 0.829 154 D CB -0.406 40.403 40.800 0.015 0.000 0.961 154 D HN 0.268 nan 8.370 nan 0.000 0.460 155 N N 0.612 119.358 118.700 0.077 0.000 2.069 155 N HA -0.143 4.601 4.740 0.007 0.000 0.191 155 N C 1.833 177.394 175.510 0.084 0.000 1.031 155 N CA 0.376 53.533 53.050 0.178 0.000 0.852 155 N CB -0.574 38.052 38.487 0.231 0.000 1.018 155 N HN 0.167 nan 8.380 nan 0.000 0.423 156 L N 0.800 122.019 121.223 -0.007 0.000 2.083 156 L HA 0.006 4.350 4.340 0.007 0.000 0.209 156 L C 1.987 178.830 176.870 -0.045 0.000 1.083 156 L CA 1.388 56.182 54.840 -0.076 0.000 0.752 156 L CB -0.801 41.221 42.059 -0.061 0.000 0.899 156 L HN 0.152 nan 8.230 nan 0.000 0.433 157 A N -0.782 122.035 122.820 -0.005 0.000 1.898 157 A HA -0.159 4.165 4.320 0.007 0.000 0.216 157 A C 2.199 179.798 177.584 0.025 0.000 1.181 157 A CA 1.658 53.698 52.037 0.004 0.000 0.620 157 A CB -0.916 18.089 19.000 0.009 0.000 0.819 157 A HN 0.469 nan 8.150 nan 0.000 0.442 158 L N -0.606 120.656 121.223 0.064 0.000 2.017 158 L HA -0.120 4.224 4.340 0.007 0.000 0.208 158 L C 2.219 179.158 176.870 0.115 0.000 1.073 158 L CA 2.128 57.036 54.840 0.113 0.000 0.745 158 L CB -0.651 41.520 42.059 0.188 0.000 0.894 158 L HN 0.328 nan 8.230 nan 0.000 0.432 159 L N -0.802 120.441 121.223 0.033 0.000 2.042 159 L HA -0.183 4.161 4.340 0.007 0.000 0.210 159 L C 2.315 179.160 176.870 -0.041 0.000 1.076 159 L CA 2.488 57.267 54.840 -0.102 0.000 0.749 159 L CB -1.125 40.645 42.059 -0.482 0.000 0.893 159 L HN 0.372 nan 8.230 nan 0.000 0.432 160 T N -0.209 114.322 114.554 -0.039 0.000 2.746 160 T HA -0.138 4.216 4.350 0.007 0.000 0.267 160 T C 1.898 176.602 174.700 0.006 0.000 1.039 160 T CA 1.329 63.417 62.100 -0.020 0.000 1.142 160 T CB -0.515 68.339 68.868 -0.024 0.000 0.866 160 T HN 0.530 nan 8.240 nan 0.000 0.444 161 A N 1.100 123.933 122.820 0.021 0.000 1.898 161 A HA 0.055 4.379 4.320 0.007 0.000 0.216 161 A C 2.293 179.906 177.584 0.048 0.000 1.181 161 A CA 1.094 53.146 52.037 0.025 0.000 0.620 161 A CB -0.777 18.240 19.000 0.028 0.000 0.819 161 A HN 0.466 nan 8.150 nan 0.000 0.442 162 L N -0.798 120.489 121.223 0.107 0.000 2.056 162 L HA -0.174 4.170 4.340 0.007 0.000 0.207 162 L C 2.529 179.511 176.870 0.187 0.000 1.078 162 L CA 1.590 56.555 54.840 0.209 0.000 0.749 162 L CB -0.380 41.835 42.059 0.260 0.000 0.901 162 L HN 0.336 nan 8.230 nan 0.000 0.433 163 K N -0.225 120.236 120.400 0.103 0.000 2.148 163 K HA -0.201 4.123 4.320 0.007 0.000 0.204 163 K C 1.659 178.286 176.600 0.046 0.000 1.050 163 K CA 1.582 57.915 56.287 0.077 0.000 0.942 163 K CB -0.146 32.374 32.500 0.033 0.000 0.724 163 K HN 0.264 nan 8.250 nan 0.000 0.446 164 D N 1.190 121.600 120.400 0.017 0.000 2.144 164 D HA -0.169 4.475 4.640 0.007 0.000 0.200 164 D C 1.930 178.202 176.300 -0.046 0.000 0.978 164 D CA 1.224 55.217 54.000 -0.012 0.000 0.833 164 D CB 0.210 40.999 40.800 -0.018 0.000 0.961 164 D HN 0.034 nan 8.370 nan 0.000 0.470 165 K N -1.473 118.868 120.400 -0.098 0.000 2.076 165 K HA -0.108 4.216 4.320 0.007 0.000 0.204 165 K C 1.005 177.412 176.600 -0.322 0.000 1.051 165 K CA 0.955 57.075 56.287 -0.279 0.000 0.949 165 K CB -0.029 32.178 32.500 -0.487 0.000 0.726 165 K HN 0.232 nan 8.250 nan 0.000 0.443 166 Y N -0.346 119.965 120.300 0.019 0.000 2.444 166 Y HA 0.316 4.869 4.550 0.006 0.000 0.249 166 Y C 0.580 176.491 175.900 0.018 0.000 1.134 166 Y CA 0.233 58.345 58.100 0.021 0.000 1.261 166 Y CB 1.352 39.829 38.460 0.029 0.000 1.143 166 Y HN 0.289 nan 8.280 nan 0.000 0.523 167 G N -0.380 108.498 108.800 0.130 0.000 2.662 167 G HA2 -0.175 3.789 3.960 0.007 0.000 0.686 167 G HA3 -0.175 3.789 3.960 0.007 0.000 0.686 167 G C 0.395 175.345 174.900 0.084 0.000 1.271 167 G CA -0.507 44.645 45.100 0.086 0.000 0.816 167 G HN -0.072 nan 8.290 nan 0.000 0.608 168 V N 0.514 120.459 119.914 0.052 0.000 2.261 168 V HA -0.141 3.983 4.120 0.007 0.000 0.246 168 V C 3.012 179.132 176.094 0.043 0.000 1.047 168 V CA 3.205 65.528 62.300 0.038 0.000 1.015 168 V CB -0.675 31.162 31.823 0.022 0.000 0.642 168 V HN 1.130 nan 8.190 nan 0.000 0.446 169 S N -1.186 114.540 115.700 0.043 0.000 2.345 169 S HA -0.258 4.216 4.470 0.007 0.000 0.219 169 S C 2.114 176.739 174.600 0.043 0.000 1.031 169 S CA 1.967 60.191 58.200 0.039 0.000 0.984 169 S CB -0.253 62.966 63.200 0.032 0.000 0.874 169 S HN 0.642 nan 8.310 nan 0.000 0.451 170 Q N -0.058 119.774 119.800 0.052 0.000 2.119 170 Q HA -0.045 4.299 4.340 0.007 0.000 0.201 170 Q C 2.091 178.109 176.000 0.030 0.000 0.972 170 Q CA 1.471 57.289 55.803 0.025 0.000 0.847 170 Q CB -0.715 28.045 28.738 0.038 0.000 0.903 170 Q HN 0.665 nan 8.270 nan 0.000 0.433 171 G N 0.900 109.768 108.800 0.113 0.000 2.418 171 G HA2 -0.303 3.661 3.960 0.007 0.000 0.217 171 G HA3 -0.303 3.661 3.960 0.007 0.000 0.217 171 G C 1.303 176.271 174.900 0.114 0.000 1.158 171 G CA 0.993 46.184 45.100 0.152 0.000 0.771 171 G HN 0.351 nan 8.290 nan 0.000 0.545 172 M N 1.438 121.086 119.600 0.080 0.000 2.117 172 M HA 0.200 4.684 4.480 0.007 0.000 0.262 172 M C 2.627 179.008 176.300 0.135 0.000 1.065 172 M CA 1.639 56.992 55.300 0.089 0.000 1.114 172 M CB -0.334 32.294 32.600 0.046 0.000 1.361 172 M HN 0.216 nan 8.290 nan 0.000 0.408 173 A N -1.176 121.690 122.820 0.078 0.000 1.930 173 A HA -0.052 4.272 4.320 0.007 0.000 0.217 173 A C 2.123 179.732 177.584 0.042 0.000 1.175 173 A CA 1.733 53.805 52.037 0.058 0.000 0.627 173 A CB -1.082 17.928 19.000 0.017 0.000 0.815 173 A HN 0.368 nan 8.150 nan 0.000 0.443 174 V N -1.301 118.612 119.914 -0.002 0.000 2.427 174 V HA -0.205 3.919 4.120 0.007 0.000 0.248 174 V C 2.232 178.365 176.094 0.066 0.000 1.051 174 V CA 1.888 64.162 62.300 -0.044 0.000 1.048 174 V CB -0.947 30.753 31.823 -0.206 0.000 0.666 174 V HN 0.627 nan 8.190 nan 0.000 0.456 175 F N 1.877 121.824 119.950 -0.005 0.000 2.126 175 F HA -0.194 4.337 4.527 0.007 0.000 0.299 175 F C 2.265 178.074 175.800 0.016 0.000 1.096 175 F CA 1.815 59.818 58.000 0.005 0.000 1.255 175 F CB -0.270 38.737 39.000 0.012 0.000 0.997 175 F HN 0.192 nan 8.300 nan 0.000 0.479 176 N N 0.238 119.029 118.700 0.151 0.000 2.453 176 N HA -0.178 4.566 4.740 0.007 0.000 0.183 176 N C 1.761 177.338 175.510 0.111 0.000 1.041 176 N CA 0.959 54.078 53.050 0.115 0.000 0.900 176 N CB -0.375 38.208 38.487 0.161 0.000 0.961 176 N HN 0.572 nan 8.380 nan 0.000 0.443 177 Q N 0.116 119.959 119.800 0.071 0.000 2.250 177 Q HA 0.109 4.453 4.340 0.007 0.000 0.200 177 Q C 1.703 177.756 176.000 0.089 0.000 0.941 177 Q CA 0.441 56.318 55.803 0.123 0.000 0.872 177 Q CB 0.298 29.065 28.738 0.048 0.000 0.965 177 Q HN 0.287 nan 8.270 nan 0.000 0.480 178 L N -0.160 121.000 121.223 -0.105 0.000 2.298 178 L HA 0.114 4.458 4.340 0.007 0.000 0.209 178 L C 1.013 177.576 176.870 -0.513 0.000 1.084 178 L CA 0.531 55.225 54.840 -0.244 0.000 0.816 178 L CB 0.389 42.321 42.059 -0.212 0.000 0.967 178 L HN -0.090 nan 8.230 nan 0.000 0.460 179 K N 0.655 120.686 120.400 -0.615 0.000 3.253 179 K HA 0.129 4.453 4.320 0.007 0.000 0.174 179 K C -0.971 175.309 176.600 -0.533 0.000 1.071 179 K CA -0.707 55.123 56.287 -0.762 0.000 0.836 179 K CB -0.203 31.737 32.500 -0.934 0.000 0.922 179 K HN 0.087 nan 8.250 nan 0.000 0.565 180 W N 1.590 122.773 121.300 -0.194 0.000 2.209 180 W HA 0.136 4.800 4.660 0.008 0.000 0.344 180 W C 0.814 177.287 176.519 -0.076 0.000 1.285 180 W CA -0.681 56.601 57.345 -0.105 0.000 1.267 180 W CB 0.131 29.551 29.460 -0.066 0.000 1.167 180 W HN 0.238 nan 8.180 nan 0.000 0.574 181 L N 2.698 124.071 121.223 0.249 0.000 2.023 181 L HA -0.002 4.342 4.340 0.007 0.000 0.205 181 L C 0.754 177.754 176.870 0.216 0.000 1.073 181 L CA 1.440 56.376 54.840 0.159 0.000 0.745 181 L CB -0.318 41.830 42.059 0.147 0.000 0.900 181 L HN 0.500 nan 8.230 nan 0.000 0.435 182 V N -3.473 116.586 119.914 0.242 0.000 3.078 182 V HA 0.447 4.571 4.120 0.007 0.000 0.311 182 V C -1.035 175.056 176.094 -0.005 0.000 1.138 182 V CA -0.844 61.558 62.300 0.170 0.000 1.007 182 V CB 1.627 33.519 31.823 0.115 0.000 1.045 182 V HN 0.292 nan 8.190 nan 0.000 0.432 183 N N 2.752 121.344 118.700 -0.180 0.000 2.504 183 N HA 0.523 5.267 4.740 0.007 0.000 0.280 183 N C -2.022 173.346 175.510 -0.236 0.000 1.052 183 N CA -1.675 51.091 53.050 -0.473 0.000 0.887 183 N CB 2.816 40.659 38.487 -1.073 0.000 1.323 183 N HN 0.582 nan 8.380 nan 0.000 0.509 184 P HA -0.047 nan 4.420 nan 0.000 0.225 184 P C 0.589 177.831 177.300 -0.097 0.000 1.148 184 P CA 0.822 63.865 63.100 -0.095 0.000 0.779 184 P CB 0.359 32.017 31.700 -0.069 0.000 0.780 185 S N -0.250 115.363 115.700 -0.145 0.000 2.489 185 S HA 0.140 4.614 4.470 0.007 0.000 0.228 185 S C 1.255 175.806 174.600 -0.081 0.000 0.995 185 S CA 0.194 58.325 58.200 -0.115 0.000 0.934 185 S CB -0.584 62.526 63.200 -0.152 0.000 0.771 185 S HN 0.265 nan 8.310 nan 0.000 0.522 186 A N 3.118 125.889 122.820 -0.082 0.000 2.546 186 A HA 0.312 4.636 4.320 0.007 0.000 0.243 186 A C -2.436 175.141 177.584 -0.012 0.000 1.063 186 A CA -0.896 51.125 52.037 -0.026 0.000 0.757 186 A CB -0.337 18.665 19.000 0.004 0.000 0.991 186 A HN 0.114 nan 8.150 nan 0.000 0.503 187 P HA 0.211 nan 4.420 nan 0.000 0.267 187 P C -0.126 177.177 177.300 0.005 0.000 1.205 187 P CA 0.413 63.513 63.100 0.001 0.000 0.765 187 P CB 0.733 32.436 31.700 0.004 0.000 0.828 188 T N -1.074 113.483 114.554 0.004 0.000 2.807 188 T HA 0.273 4.627 4.350 0.007 0.000 0.279 188 T C 1.109 175.813 174.700 0.006 0.000 0.993 188 T CA -0.557 61.547 62.100 0.006 0.000 0.970 188 T CB 0.910 69.784 68.868 0.009 0.000 0.950 188 T HN 0.112 nan 8.240 nan 0.000 0.441 189 T N 2.647 117.204 114.554 0.005 0.000 2.720 189 T HA 0.023 4.377 4.350 0.007 0.000 0.268 189 T C 0.863 175.567 174.700 0.008 0.000 1.037 189 T CA 1.118 63.220 62.100 0.004 0.000 1.144 189 T CB -0.425 68.444 68.868 0.002 0.000 0.864 189 T HN 0.621 nan 8.240 nan 0.000 0.444 190 I N 1.536 122.114 120.570 0.012 0.000 2.342 190 I HA 0.401 4.575 4.170 0.007 0.000 0.291 190 I C 0.493 176.621 176.117 0.017 0.000 1.010 190 I CA -0.982 60.328 61.300 0.017 0.000 1.308 190 I CB 1.053 39.068 38.000 0.026 0.000 1.400 190 I HN 0.096 nan 8.210 nan 0.000 0.488 191 A N 5.334 128.163 122.820 0.015 0.000 2.386 191 A HA 0.155 4.479 4.320 0.007 0.000 0.248 191 A C 1.139 178.734 177.584 0.017 0.000 1.082 191 A CA -0.286 51.759 52.037 0.013 0.000 0.789 191 A CB 0.836 19.841 19.000 0.010 0.000 1.025 191 A HN 0.677 nan 8.150 nan 0.000 0.490 192 V N 1.035 120.958 119.914 0.015 0.000 2.594 192 V HA -0.230 3.894 4.120 0.007 0.000 0.253 192 V C 2.224 178.328 176.094 0.016 0.000 1.069 192 V CA 2.715 65.026 62.300 0.018 0.000 1.082 192 V CB -0.843 30.988 31.823 0.014 0.000 0.680 192 V HN 0.991 nan 8.190 nan 0.000 0.469 193 Q N -0.183 119.624 119.800 0.012 0.000 2.170 193 Q HA -0.157 4.187 4.340 0.007 0.000 0.203 193 Q C 2.198 178.206 176.000 0.013 0.000 0.976 193 Q CA 1.869 57.679 55.803 0.011 0.000 0.858 193 Q CB -0.199 28.544 28.738 0.008 0.000 0.907 193 Q HN 0.632 nan 8.270 nan 0.000 0.433 194 E N 0.095 120.305 120.200 0.017 0.000 2.051 194 E HA 0.015 4.369 4.350 0.007 0.000 0.189 194 E C 0.544 177.158 176.600 0.024 0.000 0.979 194 E CA 1.192 57.603 56.400 0.019 0.000 0.803 194 E CB 0.216 29.929 29.700 0.021 0.000 0.761 194 E HN 0.350 nan 8.360 nan 0.000 0.451 195 S N 0.118 115.836 115.700 0.031 0.000 2.645 195 S HA 0.387 4.861 4.470 0.007 0.000 0.268 195 S C -1.125 173.507 174.600 0.053 0.000 1.110 195 S CA -1.147 57.077 58.200 0.040 0.000 0.823 195 S CB 1.514 64.743 63.200 0.047 0.000 1.091 195 S HN 0.236 nan 8.310 nan 0.000 0.466 196 N N -0.247 118.493 118.700 0.067 0.000 2.494 196 N HA 0.333 5.077 4.740 0.007 0.000 0.270 196 N C -1.941 173.656 175.510 0.145 0.000 1.285 196 N CA -0.595 52.514 53.050 0.098 0.000 0.812 196 N CB 1.320 39.851 38.487 0.074 0.000 1.557 196 N HN 0.667 nan 8.380 nan 0.000 0.487 197 Y N 1.906 122.231 120.300 0.042 0.000 2.377 197 Y HA 0.279 4.834 4.550 0.008 0.000 0.330 197 Y C -1.167 174.760 175.900 0.045 0.000 1.108 197 Y CA -1.140 56.993 58.100 0.055 0.000 1.308 197 Y CB 0.900 39.414 38.460 0.089 0.000 1.216 197 Y HN 0.472 nan 8.280 nan 0.000 0.518 198 P HA 0.053 nan 4.420 nan 0.000 0.251 198 P C -0.494 176.652 177.300 -0.258 0.000 1.223 198 P CA 0.603 63.567 63.100 -0.227 0.000 0.796 198 P CB 0.574 32.147 31.700 -0.211 0.000 1.068 199 L N 0.612 121.591 121.223 -0.407 0.000 2.350 199 L HA 0.331 4.675 4.340 0.007 0.000 0.275 199 L C 0.649 177.381 176.870 -0.230 0.000 1.099 199 L CA -0.423 54.203 54.840 -0.358 0.000 0.808 199 L CB 0.881 42.653 42.059 -0.480 0.000 1.149 199 L HN -0.211 nan 8.230 nan 0.000 0.442 200 K N 2.929 123.138 120.400 -0.319 0.000 2.270 200 K HA 0.580 4.904 4.320 0.007 0.000 0.255 200 K C -1.345 175.036 176.600 -0.366 0.000 0.936 200 K CA -0.548 55.642 56.287 -0.161 0.000 0.809 200 K CB 2.118 34.585 32.500 -0.054 0.000 1.131 200 K HN 0.182 nan 8.250 nan 0.000 0.427 201 F N 0.788 120.782 119.950 0.074 0.000 2.492 201 F HA 0.247 4.779 4.527 0.008 0.000 0.327 201 F C 1.010 176.848 175.800 0.063 0.000 1.079 201 F CA -0.942 57.101 58.000 0.072 0.000 0.967 201 F CB 1.045 40.099 39.000 0.090 0.000 1.169 201 F HN 0.458 nan 8.300 nan 0.000 0.472 202 N N 2.021 120.853 118.700 0.220 0.000 2.458 202 N HA -0.029 4.715 4.740 0.007 0.000 0.258 202 N C -0.242 175.374 175.510 0.176 0.000 1.219 202 N CA 0.229 53.370 53.050 0.152 0.000 0.902 202 N CB 0.746 39.302 38.487 0.114 0.000 1.076 202 N HN 0.857 nan 8.380 nan 0.000 0.455 203 Q N 1.144 121.028 119.800 0.140 0.000 2.115 203 Q HA 0.132 4.476 4.340 0.007 0.000 0.249 203 Q C -0.404 175.670 176.000 0.124 0.000 0.830 203 Q CA -0.270 55.624 55.803 0.151 0.000 1.104 203 Q CB -0.060 28.775 28.738 0.161 0.000 1.207 203 Q HN 0.681 nan 8.270 nan 0.000 0.464 204 Q N -0.148 119.702 119.800 0.084 0.000 2.088 204 Q HA 0.256 4.600 4.340 0.007 0.000 0.270 204 Q C -0.387 175.622 176.000 0.014 0.000 0.854 204 Q CA -0.603 55.231 55.803 0.050 0.000 1.104 204 Q CB 0.143 28.907 28.738 0.043 0.000 1.251 204 Q HN 0.191 nan 8.270 nan 0.000 0.436 205 N N 0.330 119.036 118.700 0.010 0.000 2.727 205 N HA -0.188 4.556 4.740 0.007 0.000 0.249 205 N C -0.462 175.045 175.510 -0.004 0.000 1.048 205 N CA 1.022 54.060 53.050 -0.020 0.000 0.714 205 N CB -1.288 37.150 38.487 -0.081 0.000 0.959 205 N HN 0.475 nan 8.380 nan 0.000 0.544 206 S N -0.509 115.202 115.700 0.018 0.000 2.515 206 S HA -0.136 4.338 4.470 0.007 0.000 0.231 206 S C 1.797 176.404 174.600 0.012 0.000 0.987 206 S CA 0.834 59.043 58.200 0.016 0.000 0.936 206 S CB -0.024 63.191 63.200 0.024 0.000 0.766 206 S HN 0.697 nan 8.310 nan 0.000 0.528 207 Q N 1.301 121.109 119.800 0.014 0.000 2.291 207 Q HA -0.119 4.225 4.340 0.007 0.000 0.206 207 Q C 1.257 177.258 176.000 0.001 0.000 0.976 207 Q CA 1.696 57.505 55.803 0.010 0.000 0.875 207 Q CB -1.086 27.660 28.738 0.013 0.000 0.927 207 Q HN 0.622 nan 8.270 nan 0.000 0.450 208 T N -3.103 111.447 114.554 -0.007 0.000 3.129 208 T HA 0.675 5.029 4.350 0.007 0.000 0.267 208 T C 0.633 175.327 174.700 -0.009 0.000 1.018 208 T CA -0.033 62.060 62.100 -0.011 0.000 0.903 208 T CB 0.508 69.364 68.868 -0.020 0.000 1.067 208 T HN 0.400 nan 8.240 nan 0.000 0.549 209 A N 0.000 122.817 122.820 -0.005 0.000 2.254 209 A HA 0.000 4.324 4.320 0.007 0.000 0.244 209 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 209 A CB 0.000 19.001 19.000 0.002 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486