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 2cgp_1_A DATA FIRST_RESID 8 DATA SEQUENCE DPTLEWFLSH CHIHKYPSKS TLIHQGEKAE TLYYIVKGSV AVLIKDEEGK DATA SEQUENCE EMILSYLNQG DFIGELGLFE EGQERSAWVR AKTACEVAEI SYKKFRQLIQ DATA SEQUENCE VNPDILMRLS AQMARRLQVT SEKVGNLAFL DVTGRIAQTL LNLAKQPDAM DATA SEQUENCE THPDGMQIKI TRQEIGQIVG CSRETVGRIL KMLEDQNLIS AHGKTIVVYG 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.370 176.300 0.117 0.000 2.045 8 D CA 0.000 54.061 54.000 0.102 0.000 0.868 8 D CB 0.000 40.871 40.800 0.119 0.000 0.688 9 P HA -0.027 nan 4.420 nan 0.000 0.216 9 P C 1.244 178.659 177.300 0.191 0.000 1.153 9 P CA 1.196 64.366 63.100 0.116 0.000 0.844 9 P CB 0.367 32.105 31.700 0.063 0.000 0.787 10 T N -0.443 114.225 114.554 0.190 0.000 2.867 10 T HA -0.047 4.302 4.350 -0.001 0.000 0.268 10 T C 1.764 176.726 174.700 0.438 0.000 1.057 10 T CA 0.922 63.210 62.100 0.314 0.000 1.136 10 T CB -0.722 68.279 68.868 0.222 0.000 0.874 10 T HN 0.039 nan 8.240 nan 0.000 0.466 11 L N 0.654 122.045 121.223 0.282 0.000 2.023 11 L HA -0.024 4.316 4.340 -0.001 0.000 0.205 11 L C 2.823 179.829 176.870 0.227 0.000 1.073 11 L CA 1.366 56.349 54.840 0.238 0.000 0.745 11 L CB -0.538 41.604 42.059 0.139 0.000 0.900 11 L HN 0.263 nan 8.230 nan 0.000 0.435 12 E N -0.638 119.675 120.200 0.188 0.000 2.160 12 E HA -0.282 4.067 4.350 -0.001 0.000 0.195 12 E C 1.868 178.565 176.600 0.161 0.000 0.991 12 E CA 1.560 58.039 56.400 0.132 0.000 0.810 12 E CB -0.189 29.581 29.700 0.117 0.000 0.742 12 E HN 0.551 nan 8.360 nan 0.000 0.466 13 W N 1.129 122.489 121.300 0.101 0.000 2.379 13 W HA -0.223 4.436 4.660 -0.001 0.000 0.307 13 W C 1.991 178.644 176.519 0.224 0.000 1.200 13 W CA 1.326 58.752 57.345 0.134 0.000 1.297 13 W CB -0.630 28.915 29.460 0.141 0.000 1.140 13 W HN 0.058 nan 8.180 nan 0.000 0.507 14 F N 1.187 121.000 119.950 -0.228 0.000 2.134 14 F HA -0.170 4.357 4.527 -0.001 0.000 0.299 14 F C 1.918 177.552 175.800 -0.278 0.000 1.097 14 F CA 2.189 59.905 58.000 -0.472 0.000 1.264 14 F CB -0.848 38.070 39.000 -0.137 0.000 1.001 14 F HN -0.113 nan 8.300 nan 0.000 0.479 15 L N 0.592 121.522 121.223 -0.490 0.000 2.362 15 L HA -0.149 4.191 4.340 -0.001 0.000 0.219 15 L C 2.476 179.100 176.870 -0.409 0.000 1.134 15 L CA 1.192 55.697 54.840 -0.558 0.000 0.807 15 L CB -0.918 40.989 42.059 -0.253 0.000 0.927 15 L HN 0.404 nan 8.230 nan 0.000 0.447 16 S N -2.386 113.108 115.700 -0.343 0.000 2.561 16 S HA -0.112 4.357 4.470 -0.001 0.000 0.225 16 S C 1.212 175.491 174.600 -0.536 0.000 0.977 16 S CA 0.364 58.350 58.200 -0.356 0.000 0.926 16 S CB -0.374 62.653 63.200 -0.287 0.000 0.769 16 S HN 0.514 nan 8.310 nan 0.000 0.533 17 H N -0.629 118.150 119.070 -0.485 0.000 2.594 17 H HA 0.473 5.029 4.556 -0.001 0.000 0.279 17 H C -0.105 174.899 175.328 -0.539 0.000 1.042 17 H CA -0.405 55.367 56.048 -0.460 0.000 1.177 17 H CB 0.246 29.732 29.762 -0.461 0.000 1.524 17 H HN 0.359 nan 8.280 nan 0.000 0.537 18 C N 0.174 119.176 119.300 -0.498 0.000 2.399 18 C HA 0.369 4.829 4.460 -0.001 0.000 0.348 18 C C 0.136 174.862 174.990 -0.440 0.000 1.183 18 C CA -0.686 58.039 59.018 -0.488 0.000 2.023 18 C CB 0.789 28.225 27.740 -0.505 0.000 2.361 18 C HN 0.573 nan 8.230 nan 0.000 0.521 19 H N 0.816 119.818 119.070 -0.114 0.000 2.551 19 H HA 0.459 5.015 4.556 -0.001 0.000 0.321 19 H C -0.325 174.944 175.328 -0.099 0.000 1.028 19 H CA -0.358 55.620 56.048 -0.117 0.000 1.215 19 H CB 0.741 30.453 29.762 -0.083 0.000 1.414 19 H HN 0.487 nan 8.280 nan 0.000 0.480 20 I N 4.540 125.092 120.570 -0.030 0.000 2.496 20 I HA 0.067 4.236 4.170 -0.001 0.000 0.285 20 I C 0.221 176.229 176.117 -0.181 0.000 1.080 20 I CA 0.158 61.441 61.300 -0.029 0.000 1.404 20 I CB 0.272 38.260 38.000 -0.021 0.000 1.403 20 I HN 0.576 nan 8.210 nan 0.000 0.539 21 H N 5.894 124.982 119.070 0.029 0.000 2.622 21 H HA 0.499 5.055 4.556 -0.001 0.000 0.363 21 H C -0.799 174.485 175.328 -0.073 0.000 1.151 21 H CA -0.935 55.072 56.048 -0.070 0.000 1.184 21 H CB 2.307 32.002 29.762 -0.111 0.000 1.643 21 H HN 0.445 nan 8.280 nan 0.000 0.531 22 K N 1.948 122.295 120.400 -0.088 0.000 2.208 22 K HA 0.441 4.760 4.320 -0.001 0.000 0.247 22 K C -1.280 175.184 176.600 -0.227 0.000 0.953 22 K CA -0.677 55.587 56.287 -0.039 0.000 0.837 22 K CB 1.755 34.244 32.500 -0.018 0.000 1.131 22 K HN 0.415 nan 8.250 nan 0.000 0.431 23 Y N 1.188 121.533 120.300 0.075 0.000 2.421 23 Y HA 0.263 4.813 4.550 -0.001 0.000 0.339 23 Y C -2.226 173.696 175.900 0.037 0.000 0.996 23 Y CA -2.117 56.020 58.100 0.062 0.000 1.046 23 Y CB 1.837 40.335 38.460 0.064 0.000 1.226 23 Y HN 0.468 nan 8.280 nan 0.000 0.445 24 P HA 0.076 nan 4.420 nan 0.000 0.276 24 P C -0.067 177.287 177.300 0.090 0.000 1.244 24 P CA -0.308 62.851 63.100 0.099 0.000 0.801 24 P CB 1.503 33.244 31.700 0.068 0.000 1.006 25 S N 0.866 116.596 115.700 0.051 0.000 2.563 25 S HA -0.000 4.469 4.470 -0.001 0.000 0.284 25 S C 0.759 175.370 174.600 0.019 0.000 1.331 25 S CA 0.404 58.619 58.200 0.026 0.000 1.047 25 S CB -0.690 62.514 63.200 0.006 0.000 0.859 25 S HN 0.518 nan 8.310 nan 0.000 0.514 26 K N -0.261 120.140 120.400 0.001 0.000 3.587 26 K HA -0.158 4.162 4.320 -0.001 0.000 0.294 26 K C 0.295 176.891 176.600 -0.006 0.000 1.279 26 K CA 1.092 57.373 56.287 -0.010 0.000 1.004 26 K CB -2.380 30.113 32.500 -0.011 0.000 1.276 26 K HN 0.834 nan 8.250 nan 0.000 0.459 27 S N 0.799 116.514 115.700 0.024 0.000 2.614 27 S HA 0.303 4.773 4.470 -0.001 0.000 0.265 27 S C 0.326 174.917 174.600 -0.015 0.000 1.303 27 S CA 0.002 58.229 58.200 0.045 0.000 1.000 27 S CB 1.666 64.953 63.200 0.145 0.000 0.935 27 S HN 0.270 nan 8.310 nan 0.000 0.551 28 T N 0.504 115.043 114.554 -0.024 0.000 2.756 28 T HA 0.487 4.836 4.350 -0.001 0.000 0.290 28 T C 0.589 175.198 174.700 -0.151 0.000 0.985 28 T CA -0.855 61.172 62.100 -0.121 0.000 0.955 28 T CB 0.430 69.182 68.868 -0.194 0.000 0.930 28 T HN 0.384 nan 8.240 nan 0.000 0.451 29 L N 4.476 125.526 121.223 -0.289 0.000 2.095 29 L HA 0.453 4.792 4.340 -0.001 0.000 0.204 29 L C 0.777 177.502 176.870 -0.241 0.000 1.080 29 L CA 1.182 55.765 54.840 -0.428 0.000 0.759 29 L CB -0.252 41.386 42.059 -0.703 0.000 0.914 29 L HN 0.716 nan 8.230 nan 0.000 0.439 30 I N -1.508 118.909 120.570 -0.254 0.000 2.608 30 I HA 0.245 4.415 4.170 -0.001 0.000 0.295 30 I C -0.681 175.337 176.117 -0.164 0.000 1.049 30 I CA -0.620 60.581 61.300 -0.165 0.000 1.063 30 I CB 1.804 39.629 38.000 -0.291 0.000 1.248 30 I HN 0.042 nan 8.210 nan 0.000 0.424 31 H N 5.008 123.951 119.070 -0.211 0.000 2.511 31 H HA 0.229 4.785 4.556 -0.001 0.000 0.328 31 H C -0.570 174.243 175.328 -0.858 0.000 1.044 31 H CA -0.768 54.967 56.048 -0.520 0.000 1.212 31 H CB 2.135 31.768 29.762 -0.215 0.000 1.428 31 H HN 0.476 nan 8.280 nan 0.000 0.483 32 Q N 1.427 120.286 119.800 -1.569 0.000 2.330 32 Q HA 0.054 4.393 4.340 -0.001 0.000 0.279 32 Q C 0.951 176.593 176.000 -0.596 0.000 1.024 32 Q CA 1.269 56.452 55.803 -1.033 0.000 0.900 32 Q CB 0.784 28.751 28.738 -1.284 0.000 1.221 32 Q HN 1.104 nan 8.270 nan 0.000 0.396 33 G N 3.748 112.364 108.800 -0.308 0.000 2.258 33 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.233 33 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.233 33 G C 0.004 174.834 174.900 -0.117 0.000 1.006 33 G CA 0.239 45.240 45.100 -0.164 0.000 0.620 33 G HN 0.607 nan 8.290 nan 0.000 0.511 34 E N 0.998 121.115 120.200 -0.137 0.000 2.371 34 E HA 0.413 4.762 4.350 -0.001 0.000 0.257 34 E C 0.107 176.672 176.600 -0.060 0.000 1.134 34 E CA -0.666 55.680 56.400 -0.090 0.000 0.919 34 E CB 0.495 30.136 29.700 -0.098 0.000 1.025 34 E HN -0.010 nan 8.360 nan 0.000 0.438 35 K N 0.869 121.243 120.400 -0.043 0.000 2.451 35 K HA 0.134 4.453 4.320 -0.001 0.000 0.280 35 K C -0.579 176.005 176.600 -0.027 0.000 1.020 35 K CA -0.029 56.244 56.287 -0.023 0.000 1.008 35 K CB 0.856 33.343 32.500 -0.021 0.000 0.917 35 K HN 0.494 nan 8.250 nan 0.000 0.478 36 A N 3.633 126.458 122.820 0.008 0.000 2.260 36 A HA 0.260 4.580 4.320 -0.001 0.000 0.312 36 A C 0.348 177.862 177.584 -0.118 0.000 1.321 36 A CA -0.309 51.730 52.037 0.002 0.000 0.928 36 A CB 0.185 19.285 19.000 0.166 0.000 1.158 36 A HN 0.820 nan 8.150 nan 0.000 0.542 37 E N 0.955 120.890 120.200 -0.442 0.000 2.702 37 E HA 0.108 4.457 4.350 -0.001 0.000 0.225 37 E C -0.703 175.297 176.600 -1.000 0.000 0.942 37 E CA 0.209 56.242 56.400 -0.611 0.000 1.210 37 E CB 1.173 30.745 29.700 -0.214 0.000 1.143 37 E HN 0.651 nan 8.360 nan 0.000 0.544 38 T N 0.886 114.847 114.554 -0.989 0.000 2.893 38 T HA 0.478 4.828 4.350 -0.001 0.000 0.293 38 T C -1.215 173.297 174.700 -0.315 0.000 1.027 38 T CA -0.620 61.121 62.100 -0.598 0.000 0.988 38 T CB 2.214 70.872 68.868 -0.351 0.000 1.043 38 T HN -0.056 nan 8.240 nan 0.000 0.461 39 L N 2.690 123.858 121.223 -0.091 0.000 2.325 39 L HA 0.729 5.069 4.340 -0.001 0.000 0.278 39 L C -1.649 175.269 176.870 0.081 0.000 1.023 39 L CA -0.424 54.528 54.840 0.186 0.000 0.811 39 L CB 0.703 42.832 42.059 0.117 0.000 1.249 39 L HN 0.607 nan 8.230 nan 0.000 0.431 40 Y N 3.600 124.003 120.300 0.173 0.000 2.650 40 Y HA 0.617 5.167 4.550 -0.000 0.000 0.331 40 Y C -1.199 174.860 175.900 0.265 0.000 1.082 40 Y CA -0.725 57.483 58.100 0.181 0.000 1.171 40 Y CB 1.534 40.051 38.460 0.094 0.000 1.326 40 Y HN 0.537 nan 8.280 nan 0.000 0.513 41 Y N 0.905 121.329 120.300 0.207 0.000 2.299 41 Y HA 0.434 4.984 4.550 -0.000 0.000 0.318 41 Y C -1.577 174.344 175.900 0.034 0.000 1.205 41 Y CA -0.998 57.099 58.100 -0.006 0.000 1.106 41 Y CB 0.751 39.178 38.460 -0.056 0.000 1.246 41 Y HN 0.530 nan 8.280 nan 0.000 0.415 42 I N 7.651 127.974 120.570 -0.411 0.000 2.483 42 I HA 0.031 4.201 4.170 -0.001 0.000 0.291 42 I C 0.679 176.648 176.117 -0.247 0.000 1.112 42 I CA 0.040 61.198 61.300 -0.237 0.000 1.350 42 I CB 0.732 38.612 38.000 -0.200 0.000 1.419 42 I HN 0.628 nan 8.210 nan 0.000 0.523 43 V N 5.586 125.506 119.914 0.011 0.000 2.591 43 V HA -0.027 4.092 4.120 -0.001 0.000 0.249 43 V C 0.847 176.963 176.094 0.036 0.000 1.053 43 V CA 1.337 63.691 62.300 0.089 0.000 1.068 43 V CB -0.456 31.453 31.823 0.142 0.000 0.689 43 V HN 0.727 nan 8.190 nan 0.000 0.462 44 K N -1.416 118.998 120.400 0.023 0.000 2.562 44 K HA 0.518 4.838 4.320 -0.001 0.000 0.267 44 K C -0.281 176.324 176.600 0.009 0.000 0.938 44 K CA 0.214 56.511 56.287 0.016 0.000 0.840 44 K CB 1.964 34.483 32.500 0.031 0.000 1.390 44 K HN 0.322 nan 8.250 nan 0.000 0.428 45 G N 0.938 109.735 108.800 -0.005 0.000 2.728 45 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.294 45 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.294 45 G C -1.015 173.865 174.900 -0.034 0.000 1.342 45 G CA -0.279 44.813 45.100 -0.013 0.000 0.866 45 G HN 1.089 nan 8.290 nan 0.000 0.534 46 S N -1.724 113.949 115.700 -0.046 0.000 2.627 46 S HA 0.971 5.440 4.470 -0.001 0.000 0.283 46 S C -0.078 174.486 174.600 -0.060 0.000 1.127 46 S CA 0.353 58.518 58.200 -0.060 0.000 0.863 46 S CB 2.084 65.231 63.200 -0.089 0.000 1.121 46 S HN 2.452 nan 8.310 nan 0.000 0.479 47 V N -2.620 117.270 119.914 -0.040 0.000 3.167 47 V HA 1.040 5.160 4.120 -0.001 0.000 0.310 47 V C -0.603 175.531 176.094 0.066 0.000 1.207 47 V CA -0.931 61.355 62.300 -0.025 0.000 1.059 47 V CB 1.107 32.896 31.823 -0.057 0.000 1.079 47 V HN 1.690 nan 8.190 nan 0.000 0.446 48 A N 0.719 123.592 122.820 0.089 0.000 2.356 48 A HA 0.839 5.159 4.320 -0.001 0.000 0.310 48 A C -0.849 176.785 177.584 0.083 0.000 1.075 48 A CA -0.650 51.507 52.037 0.199 0.000 0.746 48 A CB 1.648 20.792 19.000 0.240 0.000 1.221 48 A HN 1.351 nan 8.150 nan 0.000 0.443 49 V N 3.574 123.522 119.914 0.058 0.000 2.383 49 V HA 0.581 4.700 4.120 -0.001 0.000 0.275 49 V C -0.290 175.823 176.094 0.030 0.000 1.036 49 V CA -0.127 62.189 62.300 0.028 0.000 0.889 49 V CB 0.405 32.230 31.823 0.003 0.000 0.985 49 V HN 0.899 nan 8.190 nan 0.000 0.459 50 L N 4.909 126.181 121.223 0.081 0.000 2.415 50 L HA 0.871 5.211 4.340 -0.001 0.000 0.256 50 L C -0.651 176.329 176.870 0.183 0.000 1.010 50 L CA -0.831 54.061 54.840 0.087 0.000 0.826 50 L CB 2.087 44.177 42.059 0.051 0.000 1.405 50 L HN 0.607 nan 8.230 nan 0.000 0.410 51 I N -1.708 118.941 120.570 0.132 0.000 2.846 51 I HA 0.766 4.935 4.170 -0.001 0.000 0.307 51 I C -1.022 175.171 176.117 0.126 0.000 1.053 51 I CA -0.839 60.565 61.300 0.174 0.000 1.050 51 I CB 2.309 40.361 38.000 0.086 0.000 1.239 51 I HN 0.666 nan 8.210 nan 0.000 0.439 52 K N 2.010 122.504 120.400 0.156 0.000 2.385 52 K HA 0.378 4.698 4.320 -0.001 0.000 0.248 52 K C -1.398 175.244 176.600 0.070 0.000 0.955 52 K CA -0.845 55.491 56.287 0.080 0.000 0.816 52 K CB 2.026 34.567 32.500 0.067 0.000 1.250 52 K HN 0.771 nan 8.250 nan 0.000 0.434 53 D N 0.576 120.996 120.400 0.034 0.000 2.451 53 D HA -0.040 4.600 4.640 -0.001 0.000 0.259 53 D C 0.934 177.253 176.300 0.031 0.000 1.201 53 D CA -0.327 53.690 54.000 0.028 0.000 1.028 53 D CB 0.519 41.326 40.800 0.011 0.000 1.095 53 D HN 0.561 nan 8.370 nan 0.000 0.539 54 E N -0.072 120.143 120.200 0.025 0.000 2.273 54 E HA -0.264 4.085 4.350 -0.001 0.000 0.198 54 E C 0.282 176.892 176.600 0.017 0.000 1.002 54 E CA 1.328 57.743 56.400 0.024 0.000 0.828 54 E CB -0.458 29.253 29.700 0.018 0.000 0.747 54 E HN 0.665 nan 8.360 nan 0.000 0.491 55 E N -0.588 119.617 120.200 0.009 0.000 2.651 55 E HA 0.339 4.689 4.350 -0.001 0.000 0.208 55 E C 0.647 177.241 176.600 -0.009 0.000 0.997 55 E CA 0.327 56.728 56.400 0.000 0.000 1.020 55 E CB 0.944 30.642 29.700 -0.003 0.000 1.052 55 E HN 0.380 nan 8.360 nan 0.000 0.465 56 G N 1.185 109.979 108.800 -0.011 0.000 2.253 56 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.251 56 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.251 56 G C 0.327 175.202 174.900 -0.042 0.000 0.998 56 G CA -0.113 44.966 45.100 -0.035 0.000 0.621 56 G HN 0.236 nan 8.290 nan 0.000 0.524 57 K N 1.473 121.857 120.400 -0.026 0.000 2.484 57 K HA 0.315 4.635 4.320 -0.001 0.000 0.280 57 K C 0.260 176.843 176.600 -0.029 0.000 1.013 57 K CA 0.599 56.869 56.287 -0.027 0.000 1.029 57 K CB 0.375 32.864 32.500 -0.018 0.000 0.902 57 K HN 0.516 nan 8.250 nan 0.000 0.481 58 E N 2.190 122.367 120.200 -0.038 0.000 2.191 58 E HA 0.331 4.681 4.350 -0.001 0.000 0.274 58 E C -0.911 175.674 176.600 -0.026 0.000 0.948 58 E CA -0.840 55.538 56.400 -0.037 0.000 0.802 58 E CB 1.736 31.398 29.700 -0.064 0.000 1.137 58 E HN 0.315 nan 8.360 nan 0.000 0.397 59 M N 3.204 122.795 119.600 -0.016 0.000 2.259 59 M HA 0.402 4.882 4.480 -0.001 0.000 0.304 59 M C -1.884 174.397 176.300 -0.031 0.000 1.019 59 M CA -0.234 55.051 55.300 -0.026 0.000 0.922 59 M CB 1.056 33.643 32.600 -0.022 0.000 1.600 59 M HN 0.457 nan 8.290 nan 0.000 0.433 60 I N 6.296 126.829 120.570 -0.062 0.000 2.337 60 I HA 0.108 4.277 4.170 -0.001 0.000 0.291 60 I C 0.617 176.654 176.117 -0.133 0.000 1.046 60 I CA -0.068 61.173 61.300 -0.099 0.000 1.324 60 I CB 0.885 38.789 38.000 -0.160 0.000 1.409 60 I HN 0.877 nan 8.210 nan 0.000 0.494 61 L N 4.115 125.280 121.223 -0.097 0.000 2.162 61 L HA 0.081 4.420 4.340 -0.001 0.000 0.205 61 L C 0.922 177.714 176.870 -0.129 0.000 1.086 61 L CA 0.812 55.597 54.840 -0.091 0.000 0.778 61 L CB -0.070 41.962 42.059 -0.047 0.000 0.928 61 L HN 0.683 nan 8.230 nan 0.000 0.446 62 S N -2.682 112.922 115.700 -0.159 0.000 2.597 62 S HA 0.426 4.896 4.470 -0.001 0.000 0.274 62 S C -1.832 172.696 174.600 -0.121 0.000 1.132 62 S CA -0.704 57.394 58.200 -0.171 0.000 0.835 62 S CB 0.780 63.943 63.200 -0.062 0.000 1.092 62 S HN -0.051 nan 8.310 nan 0.000 0.457 63 Y N 1.575 121.866 120.300 -0.014 0.000 2.420 63 Y HA 0.755 5.304 4.550 -0.001 0.000 0.334 63 Y C 0.078 175.965 175.900 -0.021 0.000 1.094 63 Y CA -1.077 57.011 58.100 -0.020 0.000 1.126 63 Y CB 1.319 39.768 38.460 -0.019 0.000 1.217 63 Y HN 0.578 nan 8.280 nan 0.000 0.462 64 L N 3.317 124.624 121.223 0.140 0.000 2.401 64 L HA 0.566 4.905 4.340 -0.001 0.000 0.266 64 L C -0.556 176.320 176.870 0.009 0.000 0.991 64 L CA -0.716 54.156 54.840 0.052 0.000 0.818 64 L CB 2.157 44.229 42.059 0.021 0.000 1.321 64 L HN 0.688 nan 8.230 nan 0.000 0.413 65 N N 0.467 119.156 118.700 -0.019 0.000 3.283 65 N HA 0.320 5.060 4.740 -0.001 0.000 0.338 65 N C -1.177 174.276 175.510 -0.094 0.000 1.517 65 N CA -0.953 52.069 53.050 -0.046 0.000 0.733 65 N CB 0.643 39.114 38.487 -0.026 0.000 1.797 65 N HN 0.452 nan 8.380 nan 0.000 0.637 66 Q N 0.081 119.831 119.800 -0.084 0.000 2.398 66 Q HA 0.203 4.542 4.340 -0.001 0.000 0.329 66 Q C 0.968 176.870 176.000 -0.163 0.000 1.079 66 Q CA 1.820 57.556 55.803 -0.112 0.000 1.041 66 Q CB -0.368 28.343 28.738 -0.046 0.000 1.084 66 Q HN 0.926 nan 8.270 nan 0.000 0.386 67 G N 2.041 110.632 108.800 -0.349 0.000 2.176 67 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.253 67 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.253 67 G C -0.502 174.119 174.900 -0.465 0.000 0.979 67 G CA -0.076 44.794 45.100 -0.384 0.000 0.641 67 G HN 0.586 nan 8.290 nan 0.000 0.530 68 D N -0.141 119.972 120.400 -0.478 0.000 2.163 68 D HA 0.621 5.261 4.640 -0.001 0.000 0.248 68 D C 0.323 176.462 176.300 -0.268 0.000 1.035 68 D CA -0.316 53.550 54.000 -0.222 0.000 0.872 68 D CB 0.884 41.640 40.800 -0.074 0.000 1.183 68 D HN 0.022 nan 8.370 nan 0.000 0.445 69 F N 1.144 121.095 119.950 0.000 0.000 2.380 69 F HA 0.438 4.965 4.527 -0.001 0.000 0.325 69 F C 0.882 176.719 175.800 0.062 0.000 1.136 69 F CA -0.262 57.801 58.000 0.104 0.000 1.171 69 F CB 0.685 39.749 39.000 0.107 0.000 1.230 69 F HN 0.065 nan 8.300 nan 0.000 0.554 70 I N -0.528 120.226 120.570 0.306 0.000 3.095 70 I HA 0.542 4.712 4.170 -0.001 0.000 0.310 70 I C 0.580 176.827 176.117 0.216 0.000 1.196 70 I CA -1.213 60.178 61.300 0.152 0.000 0.985 70 I CB 1.835 39.823 38.000 -0.020 0.000 1.250 70 I HN 0.650 nan 8.210 nan 0.000 0.446 71 G N 2.231 111.091 108.800 0.101 0.000 2.168 71 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.257 71 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.257 71 G C 0.843 175.910 174.900 0.278 0.000 0.997 71 G CA 0.778 45.987 45.100 0.182 0.000 0.708 71 G HN 0.926 nan 8.290 nan 0.000 0.520 72 E N 0.311 120.629 120.200 0.196 0.000 2.299 72 E HA 0.029 4.379 4.350 -0.001 0.000 0.193 72 E C 2.454 179.131 176.600 0.129 0.000 0.998 72 E CA 0.642 57.121 56.400 0.132 0.000 0.851 72 E CB -0.502 29.244 29.700 0.076 0.000 0.795 72 E HN 0.564 nan 8.360 nan 0.000 0.492 73 L N 0.769 122.078 121.223 0.144 0.000 2.353 73 L HA -0.022 4.317 4.340 -0.001 0.000 0.220 73 L C 2.275 179.227 176.870 0.136 0.000 1.133 73 L CA 1.211 56.138 54.840 0.145 0.000 0.798 73 L CB -0.447 41.664 42.059 0.088 0.000 0.922 73 L HN 0.252 nan 8.230 nan 0.000 0.445 74 G N -0.698 108.181 108.800 0.131 0.000 2.986 74 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.213 74 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.213 74 G C 1.415 176.181 174.900 -0.222 0.000 1.156 74 G CA -0.238 44.934 45.100 0.119 0.000 0.763 74 G HN 0.166 nan 8.290 nan 0.000 0.547 75 L N 0.103 120.883 121.223 -0.739 0.000 2.083 75 L HA 0.150 4.490 4.340 -0.001 0.000 0.209 75 L C 1.683 177.965 176.870 -0.979 0.000 1.083 75 L CA 1.535 55.526 54.840 -1.414 0.000 0.752 75 L CB -0.502 40.648 42.059 -1.515 0.000 0.899 75 L HN 0.215 nan 8.230 nan 0.000 0.433 76 F N -0.352 119.469 119.950 -0.215 0.000 2.773 76 F HA 0.317 4.844 4.527 -0.001 0.000 0.304 76 F C 0.726 176.484 175.800 -0.070 0.000 1.129 76 F CA -0.085 57.846 58.000 -0.115 0.000 1.378 76 F CB -0.251 38.699 39.000 -0.084 0.000 1.095 76 F HN 0.147 nan 8.300 nan 0.000 0.565 77 E N 0.533 120.743 120.200 0.016 0.000 2.388 77 E HA 0.126 4.476 4.350 -0.001 0.000 0.289 77 E C -0.859 175.758 176.600 0.029 0.000 0.944 77 E CA -0.612 55.810 56.400 0.036 0.000 0.792 77 E CB 1.315 31.050 29.700 0.059 0.000 1.239 77 E HN -0.119 nan 8.360 nan 0.000 0.412 78 E N 0.977 121.197 120.200 0.033 0.000 2.418 78 E HA 0.203 4.553 4.350 -0.001 0.000 0.261 78 E C 0.670 177.298 176.600 0.048 0.000 1.070 78 E CA 1.148 57.576 56.400 0.046 0.000 0.931 78 E CB 0.730 30.452 29.700 0.037 0.000 0.954 78 E HN 0.849 nan 8.360 nan 0.000 0.439 79 G N 1.891 110.724 108.800 0.054 0.000 2.273 79 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.280 79 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.280 79 G C 0.201 175.126 174.900 0.043 0.000 1.047 79 G CA 0.868 45.993 45.100 0.042 0.000 0.869 79 G HN 0.396 nan 8.290 nan 0.000 0.502 80 Q N -0.230 119.609 119.800 0.064 0.000 2.230 80 Q HA 0.630 4.970 4.340 -0.001 0.000 0.248 80 Q C 0.386 176.414 176.000 0.048 0.000 0.915 80 Q CA -0.314 55.524 55.803 0.060 0.000 0.900 80 Q CB 0.727 29.517 28.738 0.087 0.000 1.229 80 Q HN 0.566 nan 8.270 nan 0.000 0.439 81 E N 1.631 121.843 120.200 0.020 0.000 2.212 81 E HA 0.379 4.729 4.350 -0.001 0.000 0.270 81 E C -0.735 175.850 176.600 -0.025 0.000 0.956 81 E CA -1.084 55.309 56.400 -0.012 0.000 0.825 81 E CB 1.025 30.705 29.700 -0.033 0.000 1.167 81 E HN 0.346 nan 8.360 nan 0.000 0.400 82 R N 1.153 121.615 120.500 -0.063 0.000 2.538 82 R HA -0.017 4.322 4.340 -0.001 0.000 0.282 82 R C 0.961 177.185 176.300 -0.126 0.000 1.009 82 R CA 0.176 56.220 56.100 -0.093 0.000 1.063 82 R CB 0.199 30.403 30.300 -0.159 0.000 0.945 82 R HN 0.681 nan 8.270 nan 0.000 0.414 83 S N 0.749 116.397 115.700 -0.086 0.000 2.527 83 S HA 0.198 4.668 4.470 -0.001 0.000 0.222 83 S C 0.745 175.282 174.600 -0.105 0.000 0.985 83 S CA 0.309 58.463 58.200 -0.077 0.000 0.921 83 S CB 0.341 63.522 63.200 -0.032 0.000 0.772 83 S HN 0.718 nan 8.310 nan 0.000 0.529 84 A N -0.317 122.409 122.820 -0.157 0.000 2.557 84 A HA 0.664 4.984 4.320 -0.001 0.000 0.292 84 A C -2.032 175.396 177.584 -0.261 0.000 1.139 84 A CA -1.170 50.781 52.037 -0.143 0.000 0.665 84 A CB 0.092 19.076 19.000 -0.026 0.000 1.285 84 A HN 0.408 nan 8.150 nan 0.000 0.433 85 W N -0.303 120.959 121.300 -0.064 0.000 2.512 85 W HA 0.604 5.264 4.660 0.000 0.000 0.335 85 W C -0.563 175.883 176.519 -0.122 0.000 1.088 85 W CA -0.334 56.949 57.345 -0.103 0.000 1.236 85 W CB 1.915 31.314 29.460 -0.101 0.000 1.307 85 W HN 0.397 nan 8.180 nan 0.000 0.567 86 V N 3.708 123.659 119.914 0.062 0.000 2.525 86 V HA 0.533 4.653 4.120 -0.001 0.000 0.299 86 V C -0.259 175.788 176.094 -0.078 0.000 1.034 86 V CA -1.305 60.967 62.300 -0.046 0.000 0.863 86 V CB 1.419 33.140 31.823 -0.170 0.000 0.999 86 V HN 0.537 nan 8.190 nan 0.000 0.423 87 R N 2.530 122.997 120.500 -0.055 0.000 2.740 87 R HA 0.801 5.141 4.340 -0.001 0.000 0.282 87 R C -0.297 175.959 176.300 -0.074 0.000 0.969 87 R CA -0.719 55.337 56.100 -0.074 0.000 0.918 87 R CB 2.359 32.630 30.300 -0.049 0.000 1.175 87 R HN 0.804 nan 8.270 nan 0.000 0.464 88 A N 2.140 124.911 122.820 -0.082 0.000 2.454 88 A HA 0.115 4.435 4.320 -0.001 0.000 0.260 88 A C 0.599 178.158 177.584 -0.041 0.000 1.106 88 A CA 0.040 52.042 52.037 -0.058 0.000 0.780 88 A CB 0.347 19.334 19.000 -0.020 0.000 1.044 88 A HN 0.812 nan 8.150 nan 0.000 0.498 89 K N 0.436 120.803 120.400 -0.054 0.000 2.262 89 K HA 0.033 4.353 4.320 -0.001 0.000 0.200 89 K C 0.494 177.056 176.600 -0.064 0.000 1.049 89 K CA 1.480 57.722 56.287 -0.076 0.000 0.979 89 K CB 0.176 32.589 32.500 -0.145 0.000 0.773 89 K HN 0.926 nan 8.250 nan 0.000 0.474 90 T N -2.832 111.694 114.554 -0.046 0.000 2.865 90 T HA 0.596 4.946 4.350 -0.001 0.000 0.294 90 T C -0.629 174.073 174.700 0.003 0.000 1.119 90 T CA -1.118 60.966 62.100 -0.027 0.000 1.007 90 T CB 1.793 70.640 68.868 -0.034 0.000 1.225 90 T HN 0.026 nan 8.240 nan 0.000 0.515 91 A N 0.299 123.129 122.820 0.018 0.000 2.540 91 A HA 0.506 4.826 4.320 -0.001 0.000 0.239 91 A C 0.420 178.039 177.584 0.059 0.000 1.061 91 A CA -0.452 51.614 52.037 0.048 0.000 0.758 91 A CB -0.991 18.033 19.000 0.040 0.000 0.991 91 A HN 0.988 nan 8.150 nan 0.000 0.502 92 C N 1.168 120.534 119.300 0.110 0.000 2.562 92 C HA 0.747 5.206 4.460 -0.001 0.000 0.332 92 C C 0.273 175.367 174.990 0.173 0.000 1.201 92 C CA -0.514 58.580 59.018 0.125 0.000 1.803 92 C CB 1.364 29.180 27.740 0.127 0.000 2.328 92 C HN 0.919 nan 8.230 nan 0.000 0.500 93 E N 0.981 121.268 120.200 0.144 0.000 2.255 93 E HA 0.613 4.962 4.350 -0.001 0.000 0.256 93 E C -1.771 174.933 176.600 0.174 0.000 0.887 93 E CA -0.148 56.339 56.400 0.145 0.000 0.782 93 E CB 1.199 30.951 29.700 0.087 0.000 1.214 93 E HN 0.535 nan 8.360 nan 0.000 0.417 94 V N 2.918 122.989 119.914 0.261 0.000 2.531 94 V HA 0.613 4.733 4.120 -0.001 0.000 0.301 94 V C 0.155 176.413 176.094 0.272 0.000 1.034 94 V CA -0.888 61.584 62.300 0.287 0.000 0.865 94 V CB 1.367 33.438 31.823 0.414 0.000 0.995 94 V HN 0.801 nan 8.190 nan 0.000 0.424 95 A N 4.287 127.244 122.820 0.228 0.000 2.340 95 A HA 0.758 5.078 4.320 -0.001 0.000 0.268 95 A C -0.043 177.604 177.584 0.105 0.000 1.100 95 A CA -0.228 51.887 52.037 0.130 0.000 0.803 95 A CB 0.435 19.467 19.000 0.053 0.000 1.043 95 A HN 0.895 nan 8.150 nan 0.000 0.488 96 E N -0.035 120.177 120.200 0.020 0.000 2.367 96 E HA 0.720 5.069 4.350 -0.001 0.000 0.273 96 E C -1.382 175.146 176.600 -0.120 0.000 0.903 96 E CA -0.493 55.836 56.400 -0.120 0.000 0.764 96 E CB 2.656 32.234 29.700 -0.203 0.000 1.252 96 E HN 0.615 nan 8.360 nan 0.000 0.446 97 I N 0.996 121.484 120.570 -0.135 0.000 2.785 97 I HA 0.210 4.380 4.170 -0.001 0.000 0.293 97 I C -0.951 175.144 176.117 -0.037 0.000 1.446 97 I CA -0.472 60.785 61.300 -0.071 0.000 1.028 97 I CB 1.921 39.909 38.000 -0.020 0.000 1.349 97 I HN 0.730 nan 8.210 nan 0.000 0.438 98 S N 5.335 121.030 115.700 -0.008 0.000 2.579 98 S HA 0.186 4.655 4.470 -0.001 0.000 0.275 98 S C 0.873 175.562 174.600 0.148 0.000 1.345 98 S CA -0.180 58.016 58.200 -0.007 0.000 1.031 98 S CB 0.710 63.917 63.200 0.011 0.000 0.892 98 S HN 0.593 nan 8.310 nan 0.000 0.529 99 Y N 1.700 122.019 120.300 0.031 0.000 2.097 99 Y HA -0.125 4.425 4.550 -0.001 0.000 0.282 99 Y C 2.539 178.486 175.900 0.077 0.000 1.152 99 Y CA 1.527 59.656 58.100 0.047 0.000 1.136 99 Y CB -1.044 37.411 38.460 -0.008 0.000 0.975 99 Y HN 0.882 nan 8.280 nan 0.000 0.498 100 K N 0.650 121.179 120.400 0.216 0.000 2.034 100 K HA -0.297 4.023 4.320 -0.001 0.000 0.214 100 K C 2.264 178.920 176.600 0.094 0.000 1.051 100 K CA 2.358 58.716 56.287 0.118 0.000 0.931 100 K CB -0.259 32.289 32.500 0.080 0.000 0.715 100 K HN 0.208 nan 8.250 nan 0.000 0.446 101 K N -0.580 119.879 120.400 0.099 0.000 2.097 101 K HA -0.142 4.178 4.320 -0.001 0.000 0.205 101 K C 2.041 178.683 176.600 0.070 0.000 1.050 101 K CA 1.205 57.525 56.287 0.056 0.000 0.938 101 K CB -0.200 32.320 32.500 0.034 0.000 0.718 101 K HN 0.170 nan 8.250 nan 0.000 0.442 102 F N 1.771 121.738 119.950 0.028 0.000 2.171 102 F HA -0.107 4.420 4.527 -0.000 0.000 0.300 102 F C 1.967 177.773 175.800 0.010 0.000 1.090 102 F CA 1.390 59.420 58.000 0.050 0.000 1.293 102 F CB 0.021 39.093 39.000 0.120 0.000 1.013 102 F HN -0.072 nan 8.300 nan 0.000 0.486 103 R N -0.144 120.364 120.500 0.013 0.000 2.120 103 R HA -0.180 4.160 4.340 -0.001 0.000 0.234 103 R C 2.173 178.404 176.300 -0.115 0.000 1.123 103 R CA 1.746 57.797 56.100 -0.082 0.000 0.975 103 R CB -0.415 29.874 30.300 -0.017 0.000 0.866 103 R HN 0.476 nan 8.270 nan 0.000 0.446 104 Q N 0.221 119.972 119.800 -0.082 0.000 2.123 104 Q HA -0.044 4.295 4.340 -0.001 0.000 0.199 104 Q C 2.152 178.103 176.000 -0.082 0.000 0.966 104 Q CA 0.929 56.693 55.803 -0.065 0.000 0.845 104 Q CB 0.062 28.777 28.738 -0.038 0.000 0.907 104 Q HN 0.362 nan 8.270 nan 0.000 0.439 105 L N 0.310 121.439 121.223 -0.156 0.000 2.141 105 L HA -0.143 4.196 4.340 -0.001 0.000 0.209 105 L C 2.255 179.109 176.870 -0.026 0.000 1.094 105 L CA 0.808 55.611 54.840 -0.063 0.000 0.763 105 L CB -0.417 41.472 42.059 -0.283 0.000 0.908 105 L HN 0.260 nan 8.230 nan 0.000 0.437 106 I N -0.483 119.929 120.570 -0.263 0.000 2.286 106 I HA -0.265 3.905 4.170 -0.001 0.000 0.248 106 I C 2.734 178.797 176.117 -0.089 0.000 1.115 106 I CA 1.008 62.175 61.300 -0.222 0.000 1.392 106 I CB -0.188 37.646 38.000 -0.277 0.000 1.065 106 I HN 0.367 nan 8.210 nan 0.000 0.418 107 Q N 0.204 119.963 119.800 -0.069 0.000 2.046 107 Q HA -0.139 4.200 4.340 -0.001 0.000 0.200 107 Q C 2.484 178.467 176.000 -0.027 0.000 0.975 107 Q CA 1.936 57.715 55.803 -0.038 0.000 0.836 107 Q CB -0.822 27.898 28.738 -0.030 0.000 0.896 107 Q HN 0.598 nan 8.270 nan 0.000 0.428 108 V N -0.881 119.029 119.914 -0.006 0.000 2.515 108 V HA -0.004 4.116 4.120 -0.001 0.000 0.250 108 V C 0.627 176.673 176.094 -0.080 0.000 1.058 108 V CA 1.414 63.703 62.300 -0.019 0.000 1.064 108 V CB -0.246 31.597 31.823 0.034 0.000 0.675 108 V HN 0.180 nan 8.190 nan 0.000 0.461 109 N N 0.650 119.316 118.700 -0.055 0.000 2.599 109 N HA 0.373 5.112 4.740 -0.001 0.000 0.283 109 N C -2.428 173.062 175.510 -0.034 0.000 1.160 109 N CA -1.581 51.403 53.050 -0.109 0.000 0.869 109 N CB 2.087 40.382 38.487 -0.321 0.000 1.448 109 N HN 0.088 nan 8.380 nan 0.000 0.535 110 P HA 0.058 nan 4.420 nan 0.000 0.245 110 P C 0.299 177.595 177.300 -0.007 0.000 1.212 110 P CA 0.504 63.587 63.100 -0.028 0.000 0.774 110 P CB 0.635 32.319 31.700 -0.026 0.000 0.999 111 D N -0.330 120.071 120.400 0.001 0.000 2.264 111 D HA -0.113 4.527 4.640 -0.001 0.000 0.208 111 D C 1.688 178.028 176.300 0.066 0.000 0.966 111 D CA 0.411 54.426 54.000 0.026 0.000 0.864 111 D CB -0.435 40.376 40.800 0.017 0.000 0.933 111 D HN -0.025 nan 8.370 nan 0.000 0.499 112 I N 0.009 120.634 120.570 0.091 0.000 2.617 112 I HA -0.038 4.132 4.170 -0.001 0.000 0.256 112 I C 1.625 177.787 176.117 0.076 0.000 1.167 112 I CA 0.576 61.945 61.300 0.114 0.000 1.469 112 I CB -0.027 38.071 38.000 0.163 0.000 1.098 112 I HN 0.087 nan 8.210 nan 0.000 0.436 113 L N -0.465 120.776 121.223 0.031 0.000 2.240 113 L HA -0.036 4.303 4.340 -0.001 0.000 0.211 113 L C 2.159 179.047 176.870 0.029 0.000 1.106 113 L CA 1.537 56.416 54.840 0.066 0.000 0.793 113 L CB -0.597 41.495 42.059 0.054 0.000 0.927 113 L HN 0.249 nan 8.230 nan 0.000 0.446 114 M N -0.943 118.671 119.600 0.023 0.000 2.175 114 M HA -0.081 4.399 4.480 -0.001 0.000 0.264 114 M C 2.127 178.440 176.300 0.022 0.000 1.063 114 M CA 1.418 56.729 55.300 0.018 0.000 1.119 114 M CB -0.287 32.328 32.600 0.024 0.000 1.377 114 M HN 0.103 nan 8.290 nan 0.000 0.415 115 R N -0.379 120.145 120.500 0.040 0.000 2.090 115 R HA -0.033 4.306 4.340 -0.001 0.000 0.228 115 R C 2.271 178.567 176.300 -0.007 0.000 1.110 115 R CA 1.097 57.251 56.100 0.091 0.000 0.973 115 R CB -1.324 29.103 30.300 0.212 0.000 0.869 115 R HN 0.427 nan 8.270 nan 0.000 0.440 116 L N 0.745 121.819 121.223 -0.250 0.000 2.005 116 L HA -0.141 4.199 4.340 -0.001 0.000 0.207 116 L C 2.019 178.790 176.870 -0.166 0.000 1.072 116 L CA 1.485 56.024 54.840 -0.501 0.000 0.744 116 L CB -0.274 41.477 42.059 -0.513 0.000 0.895 116 L HN 0.138 nan 8.230 nan 0.000 0.433 117 S N 0.109 115.761 115.700 -0.079 0.000 2.400 117 S HA -0.171 4.298 4.470 -0.001 0.000 0.232 117 S C 2.046 176.627 174.600 -0.031 0.000 1.025 117 S CA 1.107 59.274 58.200 -0.056 0.000 0.993 117 S CB -0.330 62.838 63.200 -0.053 0.000 0.808 117 S HN 0.603 nan 8.310 nan 0.000 0.478 118 A N 1.470 124.286 122.820 -0.006 0.000 1.940 118 A HA -0.203 4.117 4.320 -0.001 0.000 0.219 118 A C 2.121 179.723 177.584 0.030 0.000 1.176 118 A CA 1.472 53.521 52.037 0.020 0.000 0.631 118 A CB -0.546 18.482 19.000 0.047 0.000 0.814 118 A HN 0.579 nan 8.150 nan 0.000 0.446 119 Q N -1.123 118.704 119.800 0.045 0.000 2.187 119 Q HA 0.006 4.346 4.340 -0.001 0.000 0.199 119 Q C 2.151 178.170 176.000 0.033 0.000 0.957 119 Q CA 1.295 57.138 55.803 0.066 0.000 0.857 119 Q CB -0.223 28.598 28.738 0.138 0.000 0.929 119 Q HN 0.725 nan 8.270 nan 0.000 0.453 120 M N 0.194 119.796 119.600 0.003 0.000 2.175 120 M HA -0.108 4.371 4.480 -0.001 0.000 0.264 120 M C 2.377 178.664 176.300 -0.021 0.000 1.063 120 M CA 1.354 56.646 55.300 -0.014 0.000 1.119 120 M CB -0.321 32.251 32.600 -0.047 0.000 1.377 120 M HN 0.217 nan 8.290 nan 0.000 0.415 121 A N 0.527 123.333 122.820 -0.023 0.000 1.877 121 A HA -0.193 4.126 4.320 -0.001 0.000 0.216 121 A C 2.167 179.746 177.584 -0.008 0.000 1.186 121 A CA 1.922 53.946 52.037 -0.022 0.000 0.620 121 A CB -0.706 18.282 19.000 -0.019 0.000 0.822 121 A HN 0.424 nan 8.150 nan 0.000 0.443 122 R N -0.565 119.938 120.500 0.005 0.000 2.096 122 R HA -0.100 4.240 4.340 -0.001 0.000 0.235 122 R C 2.398 178.703 176.300 0.008 0.000 1.127 122 R CA 1.626 57.733 56.100 0.012 0.000 0.968 122 R CB -0.207 30.109 30.300 0.026 0.000 0.861 122 R HN 0.534 nan 8.270 nan 0.000 0.440 123 R N -0.278 120.227 120.500 0.008 0.000 2.092 123 R HA -0.118 4.221 4.340 -0.001 0.000 0.231 123 R C 2.182 178.477 176.300 -0.008 0.000 1.119 123 R CA 1.219 57.320 56.100 0.003 0.000 0.970 123 R CB -0.380 29.925 30.300 0.008 0.000 0.864 123 R HN 0.169 nan 8.270 nan 0.000 0.440 124 L N 1.278 122.492 121.223 -0.014 0.000 2.093 124 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 124 L C 1.954 178.814 176.870 -0.016 0.000 1.085 124 L CA 1.726 56.554 54.840 -0.020 0.000 0.755 124 L CB -0.291 41.751 42.059 -0.027 0.000 0.904 124 L HN 0.125 nan 8.230 nan 0.000 0.435 125 Q N -1.270 118.524 119.800 -0.010 0.000 2.046 125 Q HA -0.175 4.164 4.340 -0.001 0.000 0.200 125 Q C 2.311 178.308 176.000 -0.006 0.000 0.975 125 Q CA 2.202 58.002 55.803 -0.005 0.000 0.836 125 Q CB -0.328 28.410 28.738 0.000 0.000 0.896 125 Q HN 0.592 nan 8.270 nan 0.000 0.428 126 V N -1.420 118.491 119.914 -0.006 0.000 2.591 126 V HA -0.132 3.988 4.120 -0.001 0.000 0.249 126 V C 1.768 177.849 176.094 -0.021 0.000 1.053 126 V CA 2.037 64.331 62.300 -0.010 0.000 1.068 126 V CB -0.555 31.264 31.823 -0.007 0.000 0.689 126 V HN 0.257 nan 8.190 nan 0.000 0.462 127 T N 0.567 115.107 114.554 -0.024 0.000 2.904 127 T HA -0.069 4.280 4.350 -0.001 0.000 0.267 127 T C 2.075 176.754 174.700 -0.036 0.000 1.059 127 T CA 1.793 63.873 62.100 -0.033 0.000 1.137 127 T CB -0.282 68.568 68.868 -0.031 0.000 0.879 127 T HN 0.607 nan 8.240 nan 0.000 0.467 128 S N 1.270 116.953 115.700 -0.028 0.000 2.383 128 S HA -0.062 4.407 4.470 -0.001 0.000 0.227 128 S C 2.028 176.610 174.600 -0.030 0.000 1.026 128 S CA 0.835 59.017 58.200 -0.030 0.000 0.981 128 S CB -0.169 63.020 63.200 -0.018 0.000 0.818 128 S HN 0.593 nan 8.310 nan 0.000 0.472 129 E N 0.909 121.099 120.200 -0.017 0.000 2.204 129 E HA -0.095 4.254 4.350 -0.001 0.000 0.194 129 E C 2.013 178.598 176.600 -0.025 0.000 0.989 129 E CA 0.663 57.059 56.400 -0.007 0.000 0.824 129 E CB -0.016 29.686 29.700 0.003 0.000 0.756 129 E HN 0.362 nan 8.360 nan 0.000 0.477 130 K N 0.745 121.121 120.400 -0.040 0.000 2.155 130 K HA -0.087 4.233 4.320 -0.001 0.000 0.203 130 K C 1.997 178.549 176.600 -0.078 0.000 1.052 130 K CA 0.577 56.831 56.287 -0.054 0.000 0.948 130 K CB 0.211 32.676 32.500 -0.057 0.000 0.728 130 K HN -0.052 nan 8.250 nan 0.000 0.448 131 V N 0.657 120.517 119.914 -0.089 0.000 2.343 131 V HA -0.185 3.935 4.120 -0.001 0.000 0.247 131 V C 2.348 178.311 176.094 -0.219 0.000 1.051 131 V CA 2.181 64.402 62.300 -0.131 0.000 1.036 131 V CB -0.795 30.959 31.823 -0.116 0.000 0.654 131 V HN 0.588 nan 8.190 nan 0.000 0.451 132 G N -0.234 108.445 108.800 -0.201 0.000 2.422 132 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.218 132 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.218 132 G C 1.374 176.138 174.900 -0.227 0.000 1.146 132 G CA 1.140 46.052 45.100 -0.313 0.000 0.769 132 G HN 0.636 nan 8.290 nan 0.000 0.547 133 N N -0.058 118.591 118.700 -0.085 0.000 2.188 133 N HA 0.031 4.770 4.740 -0.001 0.000 0.184 133 N C 2.096 177.571 175.510 -0.058 0.000 1.018 133 N CA 0.419 53.455 53.050 -0.025 0.000 0.858 133 N CB -0.132 38.346 38.487 -0.015 0.000 0.989 133 N HN 0.221 nan 8.380 nan 0.000 0.426 134 L N 0.271 121.431 121.223 -0.105 0.000 2.201 134 L HA -0.032 4.307 4.340 -0.001 0.000 0.212 134 L C 2.268 179.062 176.870 -0.127 0.000 1.105 134 L CA 0.576 55.359 54.840 -0.096 0.000 0.775 134 L CB -0.203 41.799 42.059 -0.095 0.000 0.913 134 L HN 0.238 nan 8.230 nan 0.000 0.440 135 A N -1.131 121.535 122.820 -0.256 0.000 1.997 135 A HA 0.028 4.348 4.320 -0.001 0.000 0.212 135 A C 1.697 179.185 177.584 -0.160 0.000 1.178 135 A CA 0.636 52.478 52.037 -0.325 0.000 0.698 135 A CB -0.165 18.459 19.000 -0.627 0.000 0.842 135 A HN 0.289 nan 8.150 nan 0.000 0.458 136 F N -0.271 119.675 119.950 -0.008 0.000 2.622 136 F HA 0.408 4.934 4.527 -0.001 0.000 0.288 136 F C 0.531 176.327 175.800 -0.006 0.000 1.120 136 F CA -0.508 57.488 58.000 -0.007 0.000 1.423 136 F CB -0.232 38.764 39.000 -0.006 0.000 1.127 136 F HN -0.069 nan 8.300 nan 0.000 0.588 137 L N 1.164 122.480 121.223 0.155 0.000 2.325 137 L HA 0.357 4.696 4.340 -0.001 0.000 0.278 137 L C -0.229 176.670 176.870 0.048 0.000 1.023 137 L CA -1.263 53.630 54.840 0.088 0.000 0.811 137 L CB 1.077 43.176 42.059 0.067 0.000 1.249 137 L HN -0.013 nan 8.230 nan 0.000 0.431 138 D N 1.411 121.833 120.400 0.037 0.000 2.384 138 D HA 0.060 4.700 4.640 -0.001 0.000 0.244 138 D C 1.066 177.373 176.300 0.012 0.000 1.251 138 D CA -0.610 53.403 54.000 0.022 0.000 0.961 138 D CB 0.784 41.596 40.800 0.018 0.000 1.116 138 D HN 0.168 nan 8.370 nan 0.000 0.484 139 V N 0.152 120.069 119.914 0.005 0.000 2.380 139 V HA -0.274 3.845 4.120 -0.001 0.000 0.251 139 V C 2.422 178.516 176.094 -0.000 0.000 1.063 139 V CA 2.467 64.766 62.300 -0.001 0.000 1.055 139 V CB -1.077 30.744 31.823 -0.004 0.000 0.657 139 V HN 0.688 nan 8.190 nan 0.000 0.455 140 T N 0.374 114.930 114.554 0.002 0.000 2.746 140 T HA -0.097 4.252 4.350 -0.001 0.000 0.267 140 T C 1.941 176.644 174.700 0.005 0.000 1.039 140 T CA 1.536 63.637 62.100 0.002 0.000 1.142 140 T CB -0.625 68.245 68.868 0.003 0.000 0.866 140 T HN 0.628 nan 8.240 nan 0.000 0.444 141 G N 1.527 110.333 108.800 0.011 0.000 2.422 141 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.218 141 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.218 141 G C 1.739 176.646 174.900 0.012 0.000 1.146 141 G CA 0.231 45.340 45.100 0.015 0.000 0.769 141 G HN 0.407 nan 8.290 nan 0.000 0.547 142 R N -0.139 120.367 120.500 0.008 0.000 2.075 142 R HA 0.098 4.438 4.340 -0.001 0.000 0.232 142 R C 2.548 178.846 176.300 -0.003 0.000 1.126 142 R CA 0.899 57.000 56.100 0.001 0.000 0.963 142 R CB -0.405 29.892 30.300 -0.006 0.000 0.858 142 R HN 0.376 nan 8.270 nan 0.000 0.435 143 I N 0.859 121.426 120.570 -0.004 0.000 2.202 143 I HA -0.237 3.933 4.170 -0.001 0.000 0.242 143 I C 2.693 178.807 176.117 -0.006 0.000 1.091 143 I CA 1.157 62.453 61.300 -0.007 0.000 1.368 143 I CB -0.520 37.474 38.000 -0.009 0.000 1.058 143 I HN 0.155 nan 8.210 nan 0.000 0.410 144 A N 0.180 122.998 122.820 -0.003 0.000 1.892 144 A HA -0.324 3.996 4.320 -0.001 0.000 0.218 144 A C 2.330 179.914 177.584 0.001 0.000 1.188 144 A CA 2.138 54.174 52.037 -0.002 0.000 0.631 144 A CB -0.844 18.159 19.000 0.004 0.000 0.822 144 A HN 0.535 nan 8.150 nan 0.000 0.447 145 Q N -1.051 118.751 119.800 0.005 0.000 2.079 145 Q HA -0.154 4.186 4.340 -0.001 0.000 0.200 145 Q C 2.049 178.052 176.000 0.005 0.000 0.974 145 Q CA 1.971 57.778 55.803 0.007 0.000 0.840 145 Q CB -0.273 28.471 28.738 0.010 0.000 0.898 145 Q HN 0.626 nan 8.270 nan 0.000 0.430 146 T N 1.687 116.241 114.554 0.001 0.000 2.746 146 T HA -0.128 4.221 4.350 -0.001 0.000 0.267 146 T C 1.857 176.562 174.700 0.007 0.000 1.039 146 T CA 1.196 63.297 62.100 0.002 0.000 1.142 146 T CB -0.191 68.676 68.868 -0.003 0.000 0.866 146 T HN 0.249 nan 8.240 nan 0.000 0.444 147 L N 0.462 121.684 121.223 -0.001 0.000 2.017 147 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 147 L C 2.499 179.366 176.870 -0.006 0.000 1.073 147 L CA 0.812 55.646 54.840 -0.009 0.000 0.745 147 L CB -0.573 41.471 42.059 -0.024 0.000 0.894 147 L HN 0.238 nan 8.230 nan 0.000 0.432 148 L N -0.082 121.140 121.223 -0.001 0.000 2.083 148 L HA -0.192 4.148 4.340 -0.001 0.000 0.209 148 L C 2.366 179.243 176.870 0.012 0.000 1.083 148 L CA 1.605 56.448 54.840 0.005 0.000 0.752 148 L CB -1.511 40.554 42.059 0.010 0.000 0.899 148 L HN 0.373 nan 8.230 nan 0.000 0.433 149 N N -0.002 118.707 118.700 0.016 0.000 2.106 149 N HA -0.136 4.603 4.740 -0.001 0.000 0.188 149 N C 1.994 177.522 175.510 0.031 0.000 1.029 149 N CA 0.999 54.063 53.050 0.024 0.000 0.848 149 N CB -0.247 38.255 38.487 0.025 0.000 1.007 149 N HN 0.294 nan 8.380 nan 0.000 0.423 150 L N 0.613 121.855 121.223 0.032 0.000 2.131 150 L HA -0.069 4.271 4.340 -0.001 0.000 0.210 150 L C 2.192 179.072 176.870 0.017 0.000 1.092 150 L CA 0.955 55.815 54.840 0.034 0.000 0.759 150 L CB -0.434 41.644 42.059 0.032 0.000 0.903 150 L HN 0.101 nan 8.230 nan 0.000 0.435 151 A N -0.360 122.465 122.820 0.008 0.000 2.168 151 A HA -0.133 4.187 4.320 -0.001 0.000 0.215 151 A C 2.203 179.795 177.584 0.013 0.000 1.152 151 A CA 1.183 53.221 52.037 0.003 0.000 0.716 151 A CB -0.198 18.799 19.000 -0.005 0.000 0.794 151 A HN 0.344 nan 8.150 nan 0.000 0.465 152 K N -0.634 119.776 120.400 0.018 0.000 2.334 152 K HA 0.105 4.424 4.320 -0.001 0.000 0.195 152 K C 0.660 177.273 176.600 0.021 0.000 1.045 152 K CA -0.122 56.177 56.287 0.021 0.000 1.004 152 K CB 0.167 32.680 32.500 0.022 0.000 0.837 152 K HN 0.561 nan 8.250 nan 0.000 0.510 153 Q N 1.226 121.039 119.800 0.023 0.000 2.614 153 Q HA -0.042 4.297 4.340 -0.001 0.000 0.244 153 Q C -1.609 174.400 176.000 0.014 0.000 1.097 153 Q CA -0.853 54.963 55.803 0.021 0.000 0.986 153 Q CB 0.183 28.935 28.738 0.023 0.000 1.308 153 Q HN 0.015 nan 8.270 nan 0.000 0.546 154 P HA -0.199 nan 4.420 nan 0.000 0.214 154 P C 0.398 177.699 177.300 0.001 0.000 1.162 154 P CA 1.549 64.653 63.100 0.006 0.000 0.879 154 P CB -0.142 31.560 31.700 0.003 0.000 0.786 155 D N 0.253 120.648 120.400 -0.008 0.000 2.400 155 D HA 0.013 4.653 4.640 -0.001 0.000 0.242 155 D C 0.498 176.794 176.300 -0.007 0.000 1.077 155 D CA 0.065 54.057 54.000 -0.013 0.000 0.943 155 D CB -0.646 40.136 40.800 -0.030 0.000 0.882 155 D HN 0.108 nan 8.370 nan 0.000 0.529 156 A N 0.827 123.648 122.820 0.001 0.000 2.366 156 A HA 0.413 4.733 4.320 -0.001 0.000 0.272 156 A C 0.463 178.055 177.584 0.014 0.000 1.135 156 A CA -0.515 51.525 52.037 0.006 0.000 0.804 156 A CB 0.500 19.505 19.000 0.009 0.000 1.064 156 A HN 0.075 nan 8.150 nan 0.000 0.499 157 M N 1.739 121.350 119.600 0.019 0.000 2.277 157 M HA 0.258 4.737 4.480 -0.001 0.000 0.350 157 M C 0.831 177.164 176.300 0.054 0.000 1.180 157 M CA -0.028 55.291 55.300 0.032 0.000 1.103 157 M CB 0.949 33.569 32.600 0.034 0.000 1.577 157 M HN 0.797 nan 8.290 nan 0.000 0.459 158 T N 1.650 116.239 114.554 0.057 0.000 2.898 158 T HA 0.277 4.626 4.350 -0.001 0.000 0.301 158 T C -0.985 173.794 174.700 0.132 0.000 1.049 158 T CA 0.256 62.403 62.100 0.077 0.000 1.095 158 T CB 0.283 69.180 68.868 0.048 0.000 0.976 158 T HN 0.751 nan 8.240 nan 0.000 0.539 159 H N 2.948 122.032 119.070 0.024 0.000 3.046 159 H HA 0.422 4.978 4.556 -0.001 0.000 0.363 159 H C -1.935 173.419 175.328 0.043 0.000 1.203 159 H CA -1.475 54.591 56.048 0.031 0.000 1.169 159 H CB 1.976 31.759 29.762 0.035 0.000 1.851 159 H HN 0.387 nan 8.280 nan 0.000 0.546 160 P HA -0.140 nan 4.420 nan 0.000 0.217 160 P C -0.008 177.383 177.300 0.151 0.000 1.148 160 P CA 1.330 64.420 63.100 -0.017 0.000 0.828 160 P CB 0.450 32.073 31.700 -0.128 0.000 0.783 161 D N -1.180 119.471 120.400 0.418 0.000 2.369 161 D HA 0.250 4.890 4.640 -0.001 0.000 0.211 161 D C 1.443 177.958 176.300 0.358 0.000 1.077 161 D CA 0.646 54.865 54.000 0.364 0.000 0.842 161 D CB 1.253 42.311 40.800 0.430 0.000 0.947 161 D HN 0.275 nan 8.370 nan 0.000 0.509 162 G N 0.133 109.105 108.800 0.286 0.000 2.579 162 G HA2 0.189 4.148 3.960 -0.001 0.000 0.080 162 G HA3 0.189 4.148 3.960 -0.001 0.000 0.080 162 G C -1.384 173.586 174.900 0.116 0.000 1.040 162 G CA -0.567 44.632 45.100 0.165 0.000 1.118 162 G HN -0.054 nan 8.290 nan 0.000 0.485 163 M N 0.806 120.427 119.600 0.035 0.000 2.518 163 M HA 0.560 5.040 4.480 -0.001 0.000 0.300 163 M C -0.800 175.472 176.300 -0.047 0.000 1.175 163 M CA -0.556 54.759 55.300 0.025 0.000 0.890 163 M CB 1.684 34.294 32.600 0.017 0.000 1.710 163 M HN 0.672 nan 8.290 nan 0.000 0.453 164 Q N 3.268 123.058 119.800 -0.018 0.000 2.316 164 Q HA 0.820 5.160 4.340 -0.001 0.000 0.264 164 Q C -1.382 174.601 176.000 -0.028 0.000 0.987 164 Q CA -0.557 55.212 55.803 -0.057 0.000 0.852 164 Q CB 2.060 30.799 28.738 0.001 0.000 1.287 164 Q HN 0.796 nan 8.270 nan 0.000 0.448 165 I N -0.637 119.908 120.570 -0.042 0.000 2.892 165 I HA 0.635 4.805 4.170 -0.001 0.000 0.306 165 I C -1.373 174.731 176.117 -0.022 0.000 1.078 165 I CA -1.134 60.151 61.300 -0.025 0.000 1.032 165 I CB 2.379 40.365 38.000 -0.024 0.000 1.229 165 I HN 0.399 nan 8.210 nan 0.000 0.435 166 K N 5.009 125.399 120.400 -0.016 0.000 2.323 166 K HA 0.754 5.074 4.320 -0.001 0.000 0.259 166 K C -1.394 175.198 176.600 -0.014 0.000 0.947 166 K CA -0.654 55.624 56.287 -0.013 0.000 0.819 166 K CB 2.560 35.053 32.500 -0.012 0.000 1.109 166 K HN 0.693 nan 8.250 nan 0.000 0.429 167 I N 1.339 121.904 120.570 -0.009 0.000 2.800 167 I HA 0.136 4.305 4.170 -0.001 0.000 0.294 167 I C -0.550 175.566 176.117 -0.002 0.000 1.538 167 I CA -0.432 60.865 61.300 -0.004 0.000 1.010 167 I CB 2.319 40.323 38.000 0.008 0.000 1.381 167 I HN 0.723 nan 8.210 nan 0.000 0.462 168 T N 2.491 117.044 114.554 -0.000 0.000 2.868 168 T HA 0.388 4.737 4.350 -0.001 0.000 0.292 168 T C 0.896 175.595 174.700 -0.001 0.000 1.028 168 T CA -0.306 61.792 62.100 -0.003 0.000 1.059 168 T CB 1.335 70.200 68.868 -0.004 0.000 0.991 168 T HN 0.749 nan 8.240 nan 0.000 0.531 169 R N 0.017 120.513 120.500 -0.006 0.000 2.193 169 R HA 0.005 4.345 4.340 -0.001 0.000 0.213 169 R C 2.635 178.930 176.300 -0.007 0.000 1.055 169 R CA 0.719 56.814 56.100 -0.008 0.000 0.995 169 R CB -0.159 30.134 30.300 -0.013 0.000 0.893 169 R HN 0.750 nan 8.270 nan 0.000 0.459 170 Q N 0.872 120.668 119.800 -0.007 0.000 2.079 170 Q HA -0.206 4.134 4.340 -0.001 0.000 0.200 170 Q C 1.771 177.770 176.000 -0.003 0.000 0.974 170 Q CA 1.545 57.343 55.803 -0.009 0.000 0.840 170 Q CB 0.189 28.920 28.738 -0.012 0.000 0.898 170 Q HN 0.329 nan 8.270 nan 0.000 0.430 171 E N 0.019 120.224 120.200 0.008 0.000 2.152 171 E HA -0.133 4.216 4.350 -0.001 0.000 0.192 171 E C 1.918 178.534 176.600 0.026 0.000 0.983 171 E CA 0.730 57.147 56.400 0.028 0.000 0.818 171 E CB -0.007 29.726 29.700 0.054 0.000 0.758 171 E HN 0.401 nan 8.360 nan 0.000 0.467 172 I N 0.314 120.894 120.570 0.016 0.000 2.252 172 I HA -0.159 4.011 4.170 -0.001 0.000 0.245 172 I C 2.438 178.552 176.117 -0.006 0.000 1.102 172 I CA 1.131 62.435 61.300 0.007 0.000 1.385 172 I CB -0.418 37.583 38.000 0.001 0.000 1.064 172 I HN 0.238 nan 8.210 nan 0.000 0.414 173 G N -0.083 108.712 108.800 -0.008 0.000 2.448 173 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.219 173 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.219 173 G C 1.567 176.455 174.900 -0.019 0.000 1.127 173 G CA 0.355 45.446 45.100 -0.014 0.000 0.766 173 G HN 0.428 nan 8.290 nan 0.000 0.552 174 Q N -0.634 119.155 119.800 -0.017 0.000 2.311 174 Q HA 0.200 4.539 4.340 -0.001 0.000 0.203 174 Q C 2.362 178.339 176.000 -0.039 0.000 0.954 174 Q CA 0.319 56.108 55.803 -0.024 0.000 0.885 174 Q CB 0.096 28.824 28.738 -0.017 0.000 0.963 174 Q HN 0.520 nan 8.270 nan 0.000 0.471 175 I N -0.051 120.494 120.570 -0.042 0.000 2.400 175 I HA -0.147 4.022 4.170 -0.001 0.000 0.248 175 I C 2.133 178.213 176.117 -0.061 0.000 1.109 175 I CA 0.666 61.921 61.300 -0.074 0.000 1.425 175 I CB 0.118 38.071 38.000 -0.078 0.000 1.094 175 I HN 0.083 nan 8.210 nan 0.000 0.425 176 V N -1.637 118.253 119.914 -0.041 0.000 3.052 176 V HA 0.409 4.529 4.120 -0.001 0.000 0.254 176 V C 1.235 177.310 176.094 -0.031 0.000 1.100 176 V CA 0.589 62.868 62.300 -0.034 0.000 1.112 176 V CB -0.409 31.400 31.823 -0.023 0.000 0.738 176 V HN 0.524 nan 8.190 nan 0.000 0.469 177 G N 0.488 109.270 108.800 -0.030 0.000 2.356 177 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.233 177 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.233 177 G C -0.072 174.816 174.900 -0.021 0.000 1.105 177 G CA 0.191 45.275 45.100 -0.026 0.000 0.861 177 G HN 1.809 nan 8.290 nan 0.000 0.493 178 C N -1.185 118.104 119.300 -0.019 0.000 3.291 178 C HA 0.956 5.416 4.460 -0.001 0.000 0.316 178 C C 0.894 175.875 174.990 -0.015 0.000 1.391 178 C CA -0.117 58.891 59.018 -0.016 0.000 1.394 178 C CB 1.381 29.113 27.740 -0.014 0.000 1.744 178 C HN 1.837 nan 8.230 nan 0.000 0.461 179 S N 1.037 116.729 115.700 -0.014 0.000 2.584 179 S HA 0.235 4.705 4.470 -0.001 0.000 0.270 179 S C 1.146 175.737 174.600 -0.014 0.000 1.346 179 S CA 0.064 58.255 58.200 -0.014 0.000 1.018 179 S CB 0.542 63.734 63.200 -0.013 0.000 0.899 179 S HN 1.118 nan 8.310 nan 0.000 0.542 180 R N 0.925 121.416 120.500 -0.015 0.000 2.091 180 R HA -0.176 4.163 4.340 -0.001 0.000 0.238 180 R C 1.692 177.984 176.300 -0.014 0.000 1.136 180 R CA 2.166 58.257 56.100 -0.014 0.000 0.959 180 R CB -0.576 29.715 30.300 -0.015 0.000 0.856 180 R HN 0.870 nan 8.270 nan 0.000 0.437 181 E N -0.677 119.515 120.200 -0.013 0.000 2.110 181 E HA -0.111 4.238 4.350 -0.001 0.000 0.193 181 E C 1.906 178.498 176.600 -0.013 0.000 0.988 181 E CA 1.905 58.297 56.400 -0.013 0.000 0.804 181 E CB -0.142 29.551 29.700 -0.012 0.000 0.745 181 E HN 0.315 nan 8.360 nan 0.000 0.458 182 T N 0.162 114.709 114.554 -0.012 0.000 2.777 182 T HA -0.099 4.251 4.350 -0.001 0.000 0.266 182 T C 2.008 176.701 174.700 -0.013 0.000 1.040 182 T CA 0.992 63.085 62.100 -0.012 0.000 1.141 182 T CB -0.207 68.654 68.868 -0.011 0.000 0.868 182 T HN -0.028 nan 8.240 nan 0.000 0.444 183 V N 1.511 121.417 119.914 -0.014 0.000 2.287 183 V HA -0.141 3.979 4.120 -0.001 0.000 0.248 183 V C 2.859 178.942 176.094 -0.018 0.000 1.053 183 V CA 2.055 64.346 62.300 -0.015 0.000 1.027 183 V CB -1.369 30.446 31.823 -0.014 0.000 0.646 183 V HN 0.593 nan 8.190 nan 0.000 0.447 184 G N -0.141 108.648 108.800 -0.019 0.000 2.440 184 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.218 184 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.218 184 G C 1.730 176.616 174.900 -0.023 0.000 1.154 184 G CA 0.819 45.906 45.100 -0.022 0.000 0.767 184 G HN 0.470 nan 8.290 nan 0.000 0.552 185 R N -0.223 120.266 120.500 -0.018 0.000 2.115 185 R HA 0.124 4.464 4.340 -0.001 0.000 0.230 185 R C 2.489 178.779 176.300 -0.016 0.000 1.111 185 R CA 0.920 57.010 56.100 -0.017 0.000 0.976 185 R CB -0.274 30.018 30.300 -0.013 0.000 0.870 185 R HN 0.395 nan 8.270 nan 0.000 0.445 186 I N 0.122 120.683 120.570 -0.016 0.000 2.584 186 I HA -0.181 3.988 4.170 -0.001 0.000 0.255 186 I C 1.742 177.848 176.117 -0.019 0.000 1.145 186 I CA 0.414 61.706 61.300 -0.014 0.000 1.462 186 I CB -0.062 37.931 38.000 -0.012 0.000 1.102 186 I HN 0.077 nan 8.210 nan 0.000 0.433 187 L N 1.219 122.427 121.223 -0.025 0.000 2.046 187 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 187 L C 2.472 179.320 176.870 -0.037 0.000 1.077 187 L CA 1.811 56.630 54.840 -0.034 0.000 0.747 187 L CB -1.038 40.997 42.059 -0.040 0.000 0.896 187 L HN 0.201 nan 8.230 nan 0.000 0.432 188 K N -1.016 119.363 120.400 -0.035 0.000 2.097 188 K HA -0.180 4.139 4.320 -0.001 0.000 0.206 188 K C 2.058 178.645 176.600 -0.022 0.000 1.049 188 K CA 1.417 57.684 56.287 -0.034 0.000 0.933 188 K CB -0.038 32.443 32.500 -0.031 0.000 0.717 188 K HN 0.245 nan 8.250 nan 0.000 0.442 189 M N 0.511 120.101 119.600 -0.015 0.000 2.200 189 M HA -0.109 4.370 4.480 -0.001 0.000 0.265 189 M C 2.047 178.346 176.300 -0.002 0.000 1.066 189 M CA 1.253 56.548 55.300 -0.007 0.000 1.127 189 M CB -0.139 32.458 32.600 -0.005 0.000 1.379 189 M HN 0.139 nan 8.290 nan 0.000 0.420 190 L N -0.219 121.000 121.223 -0.007 0.000 2.201 190 L HA -0.166 4.173 4.340 -0.001 0.000 0.212 190 L C 2.423 179.296 176.870 0.006 0.000 1.105 190 L CA 1.069 55.907 54.840 -0.002 0.000 0.775 190 L CB -0.540 41.510 42.059 -0.015 0.000 0.913 190 L HN 0.384 nan 8.230 nan 0.000 0.440 191 E N 0.328 120.525 120.200 -0.005 0.000 2.072 191 E HA -0.212 4.137 4.350 -0.001 0.000 0.190 191 E C 1.459 178.080 176.600 0.034 0.000 0.982 191 E CA 1.142 57.546 56.400 0.008 0.000 0.803 191 E CB 0.203 29.887 29.700 -0.026 0.000 0.755 191 E HN 0.370 nan 8.360 nan 0.000 0.453 192 D N 0.474 120.884 120.400 0.017 0.000 2.263 192 D HA -0.130 4.510 4.640 -0.001 0.000 0.208 192 D C 1.125 177.443 176.300 0.029 0.000 0.971 192 D CA 0.868 54.880 54.000 0.020 0.000 0.867 192 D CB -0.017 40.788 40.800 0.009 0.000 0.929 192 D HN 0.325 nan 8.370 nan 0.000 0.492 193 Q N -0.062 119.759 119.800 0.034 0.000 2.320 193 Q HA 0.090 4.430 4.340 -0.001 0.000 0.201 193 Q C -0.208 175.831 176.000 0.065 0.000 0.910 193 Q CA -0.220 55.606 55.803 0.039 0.000 0.946 193 Q CB 0.354 29.110 28.738 0.031 0.000 1.062 193 Q HN 0.041 nan 8.270 nan 0.000 0.503 194 N N -0.276 118.480 118.700 0.095 0.000 2.714 194 N HA -0.204 4.535 4.740 -0.001 0.000 0.250 194 N C 0.155 175.829 175.510 0.272 0.000 1.117 194 N CA 0.722 53.873 53.050 0.169 0.000 0.719 194 N CB -1.320 37.217 38.487 0.082 0.000 1.081 194 N HN 0.346 nan 8.380 nan 0.000 0.557 195 L N -0.793 120.540 121.223 0.183 0.000 2.354 195 L HA 0.271 4.611 4.340 -0.001 0.000 0.212 195 L C 1.314 178.210 176.870 0.043 0.000 1.091 195 L CA 0.671 55.608 54.840 0.162 0.000 0.828 195 L CB 0.008 42.106 42.059 0.066 0.000 0.973 195 L HN 0.328 nan 8.230 nan 0.000 0.461 196 I N -5.935 114.581 120.570 -0.091 0.000 3.279 196 I HA 0.541 4.711 4.170 -0.001 0.000 0.315 196 I C -0.741 175.182 176.117 -0.324 0.000 1.225 196 I CA -0.739 60.327 61.300 -0.390 0.000 0.947 196 I CB 2.290 40.157 38.000 -0.221 0.000 1.293 196 I HN -0.340 nan 8.210 nan 0.000 0.468 197 S N 1.820 117.295 115.700 -0.376 0.000 2.707 197 S HA 0.850 5.320 4.470 -0.001 0.000 0.303 197 S C -0.825 173.738 174.600 -0.063 0.000 1.132 197 S CA -0.243 57.886 58.200 -0.119 0.000 1.046 197 S CB 1.150 64.335 63.200 -0.026 0.000 1.004 197 S HN 1.061 nan 8.310 nan 0.000 0.483 198 A N 4.255 127.029 122.820 -0.076 0.000 2.304 198 A HA 0.706 5.025 4.320 -0.001 0.000 0.314 198 A C -1.168 176.302 177.584 -0.189 0.000 1.187 198 A CA -0.568 51.422 52.037 -0.078 0.000 0.810 198 A CB 0.436 19.379 19.000 -0.095 0.000 1.183 198 A HN 0.951 nan 8.150 nan 0.000 0.487 199 H N 1.622 120.671 119.070 -0.035 0.000 2.569 199 H HA 0.497 5.054 4.556 0.000 0.000 0.247 199 H C 1.037 176.355 175.328 -0.017 0.000 1.346 199 H CA 0.765 56.802 56.048 -0.017 0.000 1.502 199 H CB 0.960 30.718 29.762 -0.007 0.000 1.512 199 H HN 1.427 nan 8.280 nan 0.000 0.502 200 G N 1.660 110.477 108.800 0.029 0.000 2.557 200 G HA2 -0.395 3.565 3.960 -0.001 0.000 0.292 200 G HA3 -0.395 3.565 3.960 -0.001 0.000 0.292 200 G C 1.009 175.916 174.900 0.011 0.000 1.162 200 G CA 0.382 45.493 45.100 0.019 0.000 0.964 200 G HN 0.503 nan 8.290 nan 0.000 0.541 201 K N 0.949 121.358 120.400 0.016 0.000 2.426 201 K HA 0.230 4.549 4.320 -0.001 0.000 0.193 201 K C 0.495 177.098 176.600 0.005 0.000 1.028 201 K CA 0.776 57.066 56.287 0.005 0.000 1.047 201 K CB 0.265 32.766 32.500 0.002 0.000 0.821 201 K HN 0.350 nan 8.250 nan 0.000 0.513 202 T N 1.812 116.378 114.554 0.021 0.000 2.767 202 T HA 0.411 4.761 4.350 -0.001 0.000 0.288 202 T C -0.124 174.576 174.700 0.001 0.000 0.963 202 T CA -0.248 61.860 62.100 0.014 0.000 1.019 202 T CB 0.968 69.853 68.868 0.029 0.000 0.923 202 T HN 0.003 nan 8.240 nan 0.000 0.468 203 I N 3.236 123.781 120.570 -0.040 0.000 2.447 203 I HA 0.354 4.523 4.170 -0.001 0.000 0.287 203 I C -0.586 175.438 176.117 -0.154 0.000 1.023 203 I CA -1.108 60.142 61.300 -0.084 0.000 1.083 203 I CB 2.116 40.070 38.000 -0.077 0.000 1.245 203 I HN 0.265 nan 8.210 nan 0.000 0.434 204 V N 7.192 126.955 119.914 -0.253 0.000 2.333 204 V HA 0.240 4.360 4.120 -0.001 0.000 0.274 204 V C 0.145 175.951 176.094 -0.480 0.000 1.028 204 V CA -0.627 61.425 62.300 -0.412 0.000 0.851 204 V CB 1.580 33.033 31.823 -0.617 0.000 1.000 204 V HN 0.390 nan 8.190 nan 0.000 0.456 205 V N 6.432 126.159 119.914 -0.312 0.000 2.368 205 V HA 0.289 4.409 4.120 -0.001 0.000 0.266 205 V C -0.246 175.746 176.094 -0.170 0.000 1.045 205 V CA -0.691 61.464 62.300 -0.242 0.000 0.899 205 V CB 0.221 31.980 31.823 -0.106 0.000 1.006 205 V HN 0.650 nan 8.190 nan 0.000 0.470 206 Y N 3.424 123.708 120.300 -0.026 0.000 2.497 206 Y HA 0.588 5.138 4.550 -0.001 0.000 0.334 206 Y C 0.991 176.893 175.900 0.005 0.000 1.199 206 Y CA 0.471 58.567 58.100 -0.006 0.000 1.425 206 Y CB 0.880 39.341 38.460 0.002 0.000 1.291 206 Y HN 0.809 nan 8.280 nan 0.000 0.562 207 G N 0.000 108.918 108.800 0.196 0.000 5.446 207 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 207 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 207 G CA 0.000 45.166 45.100 0.109 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925