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 3lxs_1_A DATA FIRST_RESID 1 DATA SEQUENCE APAAVDWRAR GAVTAVKDQG QcGSCWAFSA IGNVECQWFL AGHPLTNLSE DATA SEQUENCE QMLVScDKTD SGcSGGLMNN AFEWIVQENN GAVYTEDSYP YASGEGISPP DATA SEQUENCE cTTSGHTVGA TITGHVELPQ DEAQIAAWLA VNGPVAVAVD ASSWMTYTGG DATA SEQUENCE VMTScVSEQL DHGVLLVGYN DSAAVPYWII KNSWTTQWGE EGYIRIAKGS DATA SEQUENCE NQcLVKEEAS SAVVG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.634 177.584 0.084 0.000 1.274 1 A CA 0.000 52.080 52.037 0.072 0.000 0.836 1 A CB 0.000 19.049 19.000 0.081 0.000 0.831 2 P HA 0.446 nan 4.420 nan 0.000 0.267 2 P C 1.110 178.462 177.300 0.087 0.000 1.201 2 P CA 0.402 63.532 63.100 0.049 0.000 0.775 2 P CB 0.645 32.336 31.700 -0.016 0.000 0.854 3 A N 1.299 124.122 122.820 0.004 0.000 1.972 3 A HA 0.272 4.592 4.320 -0.001 0.000 0.219 3 A C 0.994 178.542 177.584 -0.060 0.000 1.169 3 A CA 1.675 53.712 52.037 -0.001 0.000 0.635 3 A CB -0.600 18.372 19.000 -0.046 0.000 0.810 3 A HN 0.776 nan 8.150 nan 0.000 0.446 4 A N -1.789 120.882 122.820 -0.249 0.000 2.547 4 A HA 0.592 4.911 4.320 -0.001 0.000 0.297 4 A C -1.196 176.013 177.584 -0.626 0.000 1.056 4 A CA -0.339 51.387 52.037 -0.518 0.000 0.688 4 A CB 1.289 20.090 19.000 -0.332 0.000 1.282 4 A HN 0.548 nan 8.150 nan 0.000 0.400 5 V N 1.641 121.014 119.914 -0.903 0.000 2.709 5 V HA 0.668 4.787 4.120 -0.001 0.000 0.308 5 V C -1.391 174.405 176.094 -0.496 0.000 1.062 5 V CA -0.477 61.413 62.300 -0.684 0.000 0.901 5 V CB 2.191 33.610 31.823 -0.674 0.000 1.003 5 V HN 0.924 nan 8.190 nan 0.000 0.425 6 D N 2.203 122.346 120.400 -0.427 0.000 2.402 6 D HA 0.281 4.920 4.640 -0.001 0.000 0.252 6 D C 0.105 176.283 176.300 -0.203 0.000 1.294 6 D CA -0.460 53.409 54.000 -0.219 0.000 0.948 6 D CB 1.045 41.760 40.800 -0.141 0.000 1.202 6 D HN 0.503 nan 8.370 nan 0.000 0.561 7 W N 2.515 123.831 121.300 0.028 0.000 2.525 7 W HA -0.002 4.657 4.660 -0.001 0.000 0.259 7 W C 2.113 178.641 176.519 0.016 0.000 1.253 7 W CA 0.034 57.407 57.345 0.047 0.000 1.262 7 W CB 0.253 29.771 29.460 0.097 0.000 1.122 7 W HN 0.291 nan 8.180 nan 0.000 0.607 8 R N 0.056 120.656 120.500 0.166 0.000 2.092 8 R HA -0.087 4.252 4.340 -0.001 0.000 0.231 8 R C 2.359 178.674 176.300 0.024 0.000 1.119 8 R CA 1.394 57.535 56.100 0.068 0.000 0.970 8 R CB -0.858 29.420 30.300 -0.038 0.000 0.864 8 R HN 0.117 nan 8.270 nan 0.000 0.440 9 A N 1.107 123.921 122.820 -0.010 0.000 2.067 9 A HA -0.104 4.215 4.320 -0.001 0.000 0.219 9 A C 1.800 179.388 177.584 0.005 0.000 1.158 9 A CA 0.984 53.005 52.037 -0.027 0.000 0.661 9 A CB -0.184 18.774 19.000 -0.069 0.000 0.801 9 A HN 0.189 nan 8.150 nan 0.000 0.452 10 R N -1.421 119.110 120.500 0.052 0.000 2.317 10 R HA 0.222 4.561 4.340 -0.001 0.000 0.208 10 R C 1.131 177.540 176.300 0.182 0.000 0.914 10 R CA 0.502 56.685 56.100 0.139 0.000 1.060 10 R CB 0.010 30.428 30.300 0.197 0.000 1.015 10 R HN 0.626 nan 8.270 nan 0.000 0.498 11 G N 0.217 109.046 108.800 0.049 0.000 2.136 11 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.242 11 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.242 11 G C 0.598 175.185 174.900 -0.521 0.000 0.989 11 G CA 0.243 45.273 45.100 -0.117 0.000 0.682 11 G HN 0.437 nan 8.290 nan 0.000 0.522 12 A N -0.995 121.653 122.820 -0.287 0.000 2.308 12 A HA 0.685 5.005 4.320 -0.001 0.000 0.217 12 A C 0.757 178.226 177.584 -0.192 0.000 1.216 12 A CA 1.066 52.845 52.037 -0.430 0.000 0.864 12 A CB 0.611 19.715 19.000 0.174 0.000 0.902 12 A HN 1.054 nan 8.150 nan 0.000 0.499 13 V N 1.368 121.231 119.914 -0.084 0.000 2.531 13 V HA 0.376 4.495 4.120 -0.001 0.000 0.301 13 V C 0.568 176.676 176.094 0.023 0.000 1.034 13 V CA -0.321 62.000 62.300 0.035 0.000 0.865 13 V CB 1.403 33.321 31.823 0.158 0.000 0.995 13 V HN 0.484 nan 8.190 nan 0.000 0.424 14 T N 2.259 116.833 114.554 0.033 0.000 2.726 14 T HA 0.652 5.001 4.350 -0.001 0.000 0.294 14 T C 0.585 175.331 174.700 0.075 0.000 1.013 14 T CA 0.110 62.233 62.100 0.038 0.000 0.996 14 T CB 0.941 69.830 68.868 0.035 0.000 1.016 14 T HN 1.200 nan 8.240 nan 0.000 0.529 15 A N 0.664 123.526 122.820 0.069 0.000 2.507 15 A HA 0.439 4.759 4.320 -0.001 0.000 0.235 15 A C 0.554 178.180 177.584 0.071 0.000 1.070 15 A CA -0.647 51.441 52.037 0.085 0.000 0.768 15 A CB -0.366 18.676 19.000 0.071 0.000 1.011 15 A HN 0.857 nan 8.150 nan 0.000 0.502 16 V N 3.696 123.651 119.914 0.068 0.000 2.585 16 V HA 0.100 4.219 4.120 -0.001 0.000 0.296 16 V C 0.539 176.645 176.094 0.020 0.000 1.035 16 V CA 0.206 62.505 62.300 -0.001 0.000 1.084 16 V CB 0.271 32.079 31.823 -0.024 0.000 0.953 16 V HN 0.897 nan 8.190 nan 0.000 0.483 17 K N 2.911 123.313 120.400 0.003 0.000 2.416 17 K HA 0.536 4.855 4.320 -0.001 0.000 0.244 17 K C -0.627 175.914 176.600 -0.098 0.000 1.044 17 K CA -0.822 55.476 56.287 0.018 0.000 0.972 17 K CB 0.939 33.547 32.500 0.179 0.000 1.286 17 K HN 0.649 nan 8.250 nan 0.000 0.500 18 D N 0.984 121.292 120.400 -0.154 0.000 2.476 18 D HA 0.070 4.709 4.640 -0.001 0.000 0.251 18 D C 0.530 176.589 176.300 -0.402 0.000 1.291 18 D CA -0.245 53.638 54.000 -0.195 0.000 0.939 18 D CB 0.961 41.745 40.800 -0.026 0.000 1.221 18 D HN 0.465 nan 8.370 nan 0.000 0.567 19 Q N 2.750 122.138 119.800 -0.686 0.000 2.364 19 Q HA 0.137 4.476 4.340 -0.001 0.000 0.207 19 Q C 1.152 177.144 176.000 -0.013 0.000 0.970 19 Q CA 0.629 56.035 55.803 -0.661 0.000 0.888 19 Q CB -0.045 28.302 28.738 -0.651 0.000 0.951 19 Q HN 0.538 nan 8.270 nan 0.000 0.469 20 G N 1.610 110.394 108.800 -0.027 0.000 2.601 20 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.252 20 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.252 20 G C -0.638 174.246 174.900 -0.028 0.000 1.294 20 G CA 0.085 45.199 45.100 0.023 0.000 0.912 20 G HN 0.459 nan 8.290 nan 0.000 0.574 21 Q N -0.218 119.573 119.800 -0.015 0.000 3.207 21 Q HA 0.464 4.803 4.340 -0.001 0.000 0.335 21 Q C -0.068 175.923 176.000 -0.016 0.000 1.374 21 Q CA 0.133 55.909 55.803 -0.044 0.000 1.023 21 Q CB 0.277 28.988 28.738 -0.045 0.000 1.576 21 Q HN 0.752 nan 8.270 nan 0.000 0.515 22 c N -0.934 117.669 118.600 0.005 0.000 2.811 22 c HA 0.556 5.125 4.570 -0.001 0.000 0.352 22 c C 0.932 175.061 174.090 0.066 0.000 1.098 22 c CA -0.537 55.825 56.329 0.054 0.000 1.295 22 c CB 1.081 43.664 42.510 0.122 0.000 1.758 22 c HN 0.741 nan 8.230 nan 0.000 0.488 23 G N 3.553 112.407 108.800 0.089 0.000 3.471 23 G HA2 0.256 4.215 3.960 -0.001 0.000 0.254 23 G HA3 0.256 4.215 3.960 -0.001 0.000 0.254 23 G C 0.842 175.895 174.900 0.255 0.000 1.199 23 G CA 0.518 45.698 45.100 0.134 0.000 1.683 23 G HN 1.272 nan 8.290 nan 0.000 0.625 24 S N -1.120 114.681 115.700 0.169 0.000 2.614 24 S HA -0.056 4.413 4.470 -0.001 0.000 0.230 24 S C 2.251 176.775 174.600 -0.127 0.000 0.952 24 S CA 0.206 58.397 58.200 -0.016 0.000 0.949 24 S CB -0.908 62.366 63.200 0.124 0.000 0.786 24 S HN 0.718 nan 8.310 nan 0.000 0.478 25 C N 1.437 120.790 119.300 0.088 0.000 2.396 25 C HA -0.138 4.322 4.460 -0.001 0.000 0.277 25 C C 2.698 177.690 174.990 0.004 0.000 1.231 25 C CA 0.720 59.810 59.018 0.119 0.000 1.775 25 C CB -2.136 25.819 27.740 0.359 0.000 2.036 25 C HN 0.892 nan 8.230 nan 0.000 0.484 26 W N 2.541 123.850 121.300 0.015 0.000 2.342 26 W HA 0.001 4.660 4.660 -0.002 0.000 0.297 26 W C 2.205 178.649 176.519 -0.125 0.000 1.213 26 W CA 1.456 58.748 57.345 -0.088 0.000 1.251 26 W CB -1.497 27.900 29.460 -0.105 0.000 1.136 26 W HN 0.488 nan 8.180 nan 0.000 0.526 27 A N 0.575 122.711 122.820 -1.140 0.000 1.929 27 A HA -0.014 4.305 4.320 -0.001 0.000 0.216 27 A C 1.849 179.049 177.584 -0.640 0.000 1.176 27 A CA 1.118 52.503 52.037 -1.087 0.000 0.628 27 A CB -1.287 16.820 19.000 -1.489 0.000 0.816 27 A HN 0.190 nan 8.150 nan 0.000 0.444 28 F N 0.121 119.776 119.950 -0.492 0.000 2.146 28 F HA -0.122 4.404 4.527 -0.001 0.000 0.298 28 F C 2.958 178.606 175.800 -0.253 0.000 1.096 28 F CA 1.530 59.324 58.000 -0.342 0.000 1.275 28 F CB -0.485 38.331 39.000 -0.307 0.000 1.008 28 F HN 0.266 nan 8.300 nan 0.000 0.480 29 S N -0.102 115.549 115.700 -0.081 0.000 2.356 29 S HA -0.191 4.278 4.470 -0.001 0.000 0.223 29 S C 2.310 176.862 174.600 -0.079 0.000 1.032 29 S CA 1.270 59.414 58.200 -0.092 0.000 1.005 29 S CB -0.579 62.550 63.200 -0.118 0.000 0.867 29 S HN 0.291 nan 8.310 nan 0.000 0.449 30 A N 1.749 124.462 122.820 -0.177 0.000 1.873 30 A HA 0.053 4.373 4.320 -0.001 0.000 0.215 30 A C 2.142 179.714 177.584 -0.020 0.000 1.186 30 A CA 1.373 53.283 52.037 -0.211 0.000 0.616 30 A CB -0.676 18.015 19.000 -0.515 0.000 0.823 30 A HN 0.562 nan 8.150 nan 0.000 0.442 31 I N 0.074 120.555 120.570 -0.149 0.000 2.226 31 I HA -0.178 3.991 4.170 -0.001 0.000 0.245 31 I C 2.671 178.756 176.117 -0.055 0.000 1.100 31 I CA 1.541 62.760 61.300 -0.135 0.000 1.374 31 I CB -1.891 35.931 38.000 -0.296 0.000 1.057 31 I HN 0.364 nan 8.210 nan 0.000 0.413 32 G N 1.180 109.951 108.800 -0.048 0.000 2.418 32 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.217 32 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.217 32 G C 1.516 176.451 174.900 0.059 0.000 1.158 32 G CA 0.814 45.918 45.100 0.007 0.000 0.771 32 G HN 0.438 nan 8.290 nan 0.000 0.545 33 N N 0.621 119.378 118.700 0.096 0.000 2.069 33 N HA -0.142 4.597 4.740 -0.001 0.000 0.191 33 N C 2.281 177.872 175.510 0.135 0.000 1.031 33 N CA 1.879 55.014 53.050 0.143 0.000 0.852 33 N CB -0.232 38.402 38.487 0.245 0.000 1.018 33 N HN 0.194 nan 8.380 nan 0.000 0.423 34 V N 1.588 121.592 119.914 0.150 0.000 2.343 34 V HA -0.189 3.930 4.120 -0.001 0.000 0.247 34 V C 2.237 178.411 176.094 0.135 0.000 1.051 34 V CA 1.762 64.136 62.300 0.123 0.000 1.036 34 V CB -0.666 31.208 31.823 0.084 0.000 0.654 34 V HN 0.348 nan 8.190 nan 0.000 0.451 35 E N -0.604 119.657 120.200 0.100 0.000 2.058 35 E HA -0.254 4.095 4.350 -0.001 0.000 0.194 35 E C 2.272 178.997 176.600 0.209 0.000 0.997 35 E CA 1.933 58.416 56.400 0.139 0.000 0.801 35 E CB -0.346 29.400 29.700 0.076 0.000 0.746 35 E HN 0.628 nan 8.360 nan 0.000 0.450 36 C N 0.916 120.300 119.300 0.140 0.000 2.446 36 C HA -0.077 4.382 4.460 -0.001 0.000 0.277 36 C C 2.592 177.665 174.990 0.139 0.000 1.275 36 C CA 0.275 59.361 59.018 0.114 0.000 1.727 36 C CB -0.620 27.132 27.740 0.020 0.000 2.010 36 C HN 0.439 nan 8.230 nan 0.000 0.486 37 Q N -0.494 119.383 119.800 0.128 0.000 2.124 37 Q HA -0.182 4.157 4.340 -0.001 0.000 0.202 37 Q C 2.060 178.185 176.000 0.210 0.000 0.977 37 Q CA 1.330 57.203 55.803 0.116 0.000 0.850 37 Q CB -0.590 28.216 28.738 0.114 0.000 0.901 37 Q HN 0.883 nan 8.270 nan 0.000 0.429 38 W N 0.328 121.675 121.300 0.078 0.000 2.355 38 W HA -0.244 4.415 4.660 -0.001 0.000 0.309 38 W C 1.948 178.590 176.519 0.205 0.000 1.206 38 W CA 1.048 58.460 57.345 0.111 0.000 1.284 38 W CB -0.521 28.970 29.460 0.051 0.000 1.145 38 W HN 0.149 nan 8.180 nan 0.000 0.502 39 F N 1.542 121.572 119.950 0.132 0.000 2.091 39 F HA -0.269 4.258 4.527 -0.001 0.000 0.299 39 F C 2.150 177.912 175.800 -0.064 0.000 1.103 39 F CA 2.189 60.202 58.000 0.021 0.000 1.228 39 F CB -0.736 38.303 39.000 0.066 0.000 0.984 39 F HN -0.259 nan 8.300 nan 0.000 0.477 40 L N -0.076 121.113 121.223 -0.056 0.000 2.465 40 L HA -0.023 4.316 4.340 -0.001 0.000 0.224 40 L C 2.211 178.930 176.870 -0.251 0.000 1.145 40 L CA 0.595 55.307 54.840 -0.213 0.000 0.834 40 L CB -0.779 41.177 42.059 -0.172 0.000 0.944 40 L HN 0.262 nan 8.230 nan 0.000 0.451 41 A N -0.425 122.255 122.820 -0.233 0.000 2.278 41 A HA 0.392 4.711 4.320 -0.001 0.000 0.212 41 A C 1.638 178.929 177.584 -0.489 0.000 1.213 41 A CA 0.637 52.512 52.037 -0.270 0.000 0.840 41 A CB -0.271 18.636 19.000 -0.154 0.000 0.866 41 A HN 0.474 nan 8.150 nan 0.000 0.489 42 G N -1.237 107.230 108.800 -0.554 0.000 2.159 42 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.227 42 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.227 42 G C 0.050 174.552 174.900 -0.663 0.000 0.986 42 G CA 0.105 44.846 45.100 -0.599 0.000 0.651 42 G HN 0.658 nan 8.290 nan 0.000 0.523 43 H N 0.690 119.433 119.070 -0.545 0.000 2.488 43 H HA 0.393 4.948 4.556 -0.001 0.000 0.347 43 H C -2.252 172.998 175.328 -0.129 0.000 1.174 43 H CA -1.480 54.302 56.048 -0.443 0.000 1.307 43 H CB 0.941 30.121 29.762 -0.970 0.000 1.517 43 H HN 0.075 nan 8.280 nan 0.000 0.554 44 P HA -0.065 nan 4.420 nan 0.000 0.268 44 P C -0.098 177.457 177.300 0.425 0.000 1.205 44 P CA -0.384 62.895 63.100 0.298 0.000 0.771 44 P CB 0.477 32.315 31.700 0.230 0.000 0.858 45 L N 3.976 125.470 121.223 0.451 0.000 2.477 45 L HA 0.195 4.534 4.340 -0.001 0.000 0.272 45 L C -0.237 176.760 176.870 0.212 0.000 1.157 45 L CA 1.542 56.553 54.840 0.285 0.000 0.889 45 L CB -0.476 41.575 42.059 -0.012 0.000 1.158 45 L HN 0.352 nan 8.230 nan 0.000 0.473 46 T N 4.489 119.175 114.554 0.219 0.000 2.921 46 T HA 0.370 4.719 4.350 -0.001 0.000 0.297 46 T C -0.482 174.271 174.700 0.089 0.000 1.013 46 T CA -0.837 61.356 62.100 0.155 0.000 0.990 46 T CB 1.027 70.004 68.868 0.181 0.000 1.023 46 T HN 0.462 nan 8.240 nan 0.000 0.447 47 N N 2.815 121.549 118.700 0.056 0.000 2.483 47 N HA 0.341 5.080 4.740 -0.001 0.000 0.264 47 N C -0.444 175.060 175.510 -0.009 0.000 1.197 47 N CA 0.073 53.133 53.050 0.018 0.000 0.927 47 N CB 0.656 39.154 38.487 0.019 0.000 1.065 47 N HN 0.492 nan 8.380 nan 0.000 0.461 48 L N -0.089 121.101 121.223 -0.054 0.000 2.260 48 L HA 0.416 4.755 4.340 -0.001 0.000 0.265 48 L C 0.721 177.510 176.870 -0.135 0.000 1.015 48 L CA -0.912 53.876 54.840 -0.086 0.000 0.826 48 L CB 1.268 43.257 42.059 -0.116 0.000 1.373 48 L HN 0.341 nan 8.230 nan 0.000 0.450 49 S N -0.496 115.119 115.700 -0.142 0.000 2.415 49 S HA 0.169 4.638 4.470 -0.001 0.000 0.313 49 S C 0.491 174.878 174.600 -0.355 0.000 1.067 49 S CA -0.525 57.552 58.200 -0.205 0.000 1.099 49 S CB 0.480 63.596 63.200 -0.141 0.000 0.991 49 S HN 0.582 nan 8.310 nan 0.000 0.491 50 E N 2.879 122.788 120.200 -0.485 0.000 2.153 50 E HA -0.137 4.212 4.350 -0.001 0.000 0.194 50 E C 1.848 178.163 176.600 -0.476 0.000 0.988 50 E CA 0.918 56.920 56.400 -0.662 0.000 0.811 50 E CB -0.082 28.870 29.700 -1.247 0.000 0.746 50 E HN 0.659 nan 8.360 nan 0.000 0.466 51 Q N 0.266 119.855 119.800 -0.352 0.000 2.124 51 Q HA -0.129 4.210 4.340 -0.001 0.000 0.202 51 Q C 2.020 177.584 176.000 -0.727 0.000 0.977 51 Q CA 1.522 57.081 55.803 -0.407 0.000 0.850 51 Q CB -0.218 28.310 28.738 -0.350 0.000 0.901 51 Q HN 0.409 nan 8.270 nan 0.000 0.429 52 M N -0.780 118.246 119.600 -0.958 0.000 2.073 52 M HA -0.249 4.230 4.480 -0.001 0.000 0.258 52 M C 1.613 177.643 176.300 -0.451 0.000 1.070 52 M CA 1.718 56.580 55.300 -0.731 0.000 1.103 52 M CB -0.171 32.258 32.600 -0.284 0.000 1.321 52 M HN 0.366 nan 8.290 nan 0.000 0.405 53 L N -0.523 120.440 121.223 -0.434 0.000 2.005 53 L HA -0.195 4.144 4.340 -0.001 0.000 0.207 53 L C 2.432 179.135 176.870 -0.279 0.000 1.072 53 L CA 1.056 55.642 54.840 -0.423 0.000 0.744 53 L CB -0.809 40.992 42.059 -0.430 0.000 0.895 53 L HN 0.201 nan 8.230 nan 0.000 0.433 54 V N -0.853 118.886 119.914 -0.291 0.000 2.332 54 V HA -0.296 3.823 4.120 -0.001 0.000 0.248 54 V C 2.517 178.582 176.094 -0.048 0.000 1.055 54 V CA 2.198 64.455 62.300 -0.071 0.000 1.038 54 V CB -0.486 31.290 31.823 -0.079 0.000 0.651 54 V HN 0.374 nan 8.190 nan 0.000 0.450 55 S N -1.687 113.935 115.700 -0.131 0.000 2.406 55 S HA -0.110 4.359 4.470 -0.001 0.000 0.224 55 S C 1.779 176.333 174.600 -0.076 0.000 1.030 55 S CA 1.477 59.642 58.200 -0.059 0.000 0.958 55 S CB -0.148 63.063 63.200 0.017 0.000 0.811 55 S HN 0.660 nan 8.310 nan 0.000 0.489 56 c N 0.881 119.364 118.600 -0.196 0.000 2.791 56 c HA 0.242 4.811 4.570 -0.001 0.000 0.288 56 c C 0.831 174.594 174.090 -0.545 0.000 1.271 56 c CA -0.871 55.339 56.329 -0.198 0.000 1.726 56 c CB -0.634 41.870 42.510 -0.010 0.000 2.145 56 c HN 0.475 nan 8.230 nan 0.000 0.572 57 D N 1.591 121.431 120.400 -0.935 0.000 2.402 57 D HA 0.077 4.716 4.640 -0.001 0.000 0.235 57 D C 0.979 177.000 176.300 -0.466 0.000 1.226 57 D CA 0.271 53.528 54.000 -1.238 0.000 0.918 57 D CB 0.394 40.575 40.800 -1.032 0.000 1.043 57 D HN 0.119 nan 8.370 nan 0.000 0.506 58 K N 1.731 121.988 120.400 -0.238 0.000 2.487 58 K HA -0.005 4.314 4.320 -0.001 0.000 0.192 58 K C 1.529 178.077 176.600 -0.086 0.000 1.027 58 K CA 0.334 56.562 56.287 -0.098 0.000 1.054 58 K CB -0.287 32.212 32.500 -0.001 0.000 0.824 58 K HN 0.520 nan 8.250 nan 0.000 0.510 59 T N -2.026 112.473 114.554 -0.093 0.000 3.100 59 T HA 0.051 4.400 4.350 -0.001 0.000 0.253 59 T C 0.401 174.964 174.700 -0.228 0.000 1.118 59 T CA 0.083 62.127 62.100 -0.093 0.000 1.058 59 T CB 0.271 69.134 68.868 -0.009 0.000 0.953 59 T HN -0.077 nan 8.240 nan 0.000 0.515 60 D N 0.542 120.732 120.400 -0.349 0.000 2.553 60 D HA 0.469 5.109 4.640 -0.001 0.000 0.249 60 D C -0.407 175.639 176.300 -0.424 0.000 1.062 60 D CA -0.696 52.946 54.000 -0.597 0.000 1.085 60 D CB 2.121 42.173 40.800 -1.247 0.000 1.350 60 D HN 0.045 nan 8.370 nan 0.000 0.575 61 S N -0.274 115.152 115.700 -0.456 0.000 2.661 61 S HA 0.425 4.895 4.470 -0.001 0.000 0.245 61 S C 0.850 175.436 174.600 -0.024 0.000 1.117 61 S CA -0.074 58.009 58.200 -0.195 0.000 1.091 61 S CB 0.547 63.640 63.200 -0.178 0.000 0.887 61 S HN 0.762 nan 8.310 nan 0.000 0.491 62 G N 1.489 110.376 108.800 0.145 0.000 2.660 62 G HA2 -0.392 3.567 3.960 -0.001 0.000 0.321 62 G HA3 -0.392 3.567 3.960 -0.001 0.000 0.321 62 G C 1.004 176.114 174.900 0.351 0.000 1.246 62 G CA 0.566 45.844 45.100 0.296 0.000 1.000 62 G HN 0.548 nan 8.290 nan 0.000 0.550 63 c N 1.149 119.858 118.600 0.183 0.000 2.539 63 c HA 0.440 5.009 4.570 -0.001 0.000 0.271 63 c C 2.631 176.796 174.090 0.126 0.000 1.412 63 c CA 1.142 57.564 56.329 0.156 0.000 1.729 63 c CB -1.078 41.480 42.510 0.079 0.000 1.739 63 c HN 0.556 nan 8.230 nan 0.000 0.570 64 S N -0.079 115.682 115.700 0.102 0.000 2.554 64 S HA 0.468 4.938 4.470 -0.001 0.000 0.226 64 S C 0.769 175.376 174.600 0.011 0.000 0.980 64 S CA 0.727 58.950 58.200 0.039 0.000 0.939 64 S CB 0.211 63.408 63.200 -0.004 0.000 0.832 64 S HN 0.865 nan 8.310 nan 0.000 0.486 65 G N -0.254 108.590 108.800 0.073 0.000 2.479 65 G HA2 0.400 4.359 3.960 -0.001 0.000 0.686 65 G HA3 0.400 4.359 3.960 -0.001 0.000 0.686 65 G C -0.440 174.051 174.900 -0.681 0.000 1.295 65 G CA -0.526 44.545 45.100 -0.048 0.000 0.922 65 G HN 0.796 nan 8.290 nan 0.000 0.582 66 G N -1.672 106.581 108.800 -0.912 0.000 2.430 66 G HA2 0.683 4.642 3.960 -0.001 0.000 0.300 66 G HA3 0.683 4.642 3.960 -0.001 0.000 0.300 66 G C -1.624 172.938 174.900 -0.564 0.000 1.330 66 G CA -0.461 43.856 45.100 -1.304 0.000 0.813 66 G HN 1.259 nan 8.290 nan 0.000 0.487 67 L N 0.699 121.653 121.223 -0.448 0.000 2.362 67 L HA 0.361 4.700 4.340 -0.001 0.000 0.275 67 L C 1.134 177.924 176.870 -0.134 0.000 0.998 67 L CA -0.966 53.756 54.840 -0.198 0.000 0.820 67 L CB 2.098 44.051 42.059 -0.176 0.000 1.270 67 L HN 0.562 nan 8.230 nan 0.000 0.415 68 M N 1.151 120.685 119.600 -0.110 0.000 2.159 68 M HA -0.128 4.351 4.480 -0.001 0.000 0.263 68 M C 1.742 177.751 176.300 -0.485 0.000 1.063 68 M CA 1.590 56.704 55.300 -0.311 0.000 1.110 68 M CB -0.546 31.866 32.600 -0.314 0.000 1.374 68 M HN 0.539 nan 8.290 nan 0.000 0.411 69 N N 0.382 118.949 118.700 -0.222 0.000 2.166 69 N HA -0.123 4.617 4.740 -0.001 0.000 0.186 69 N C 1.402 176.796 175.510 -0.193 0.000 1.019 69 N CA 1.111 54.054 53.050 -0.179 0.000 0.856 69 N CB -0.590 37.896 38.487 -0.002 0.000 0.993 69 N HN 0.382 nan 8.380 nan 0.000 0.426 70 N N 1.208 119.823 118.700 -0.141 0.000 2.120 70 N HA -0.055 4.684 4.740 -0.001 0.000 0.188 70 N C 1.687 177.175 175.510 -0.037 0.000 1.024 70 N CA 1.254 54.252 53.050 -0.087 0.000 0.852 70 N CB -0.520 37.880 38.487 -0.145 0.000 1.003 70 N HN 0.233 nan 8.380 nan 0.000 0.424 71 A N 0.321 123.085 122.820 -0.094 0.000 1.883 71 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 71 A C 1.886 179.497 177.584 0.044 0.000 1.186 71 A CA 1.172 53.213 52.037 0.007 0.000 0.624 71 A CB -0.911 18.064 19.000 -0.042 0.000 0.822 71 A HN 0.196 nan 8.150 nan 0.000 0.444 72 F N 0.262 120.185 119.950 -0.045 0.000 2.134 72 F HA -0.091 4.435 4.527 -0.001 0.000 0.299 72 F C 2.413 178.194 175.800 -0.032 0.000 1.097 72 F CA 1.380 59.321 58.000 -0.098 0.000 1.264 72 F CB -0.824 37.975 39.000 -0.334 0.000 1.001 72 F HN 0.327 nan 8.300 nan 0.000 0.479 73 E N -1.256 119.014 120.200 0.118 0.000 2.072 73 E HA -0.257 4.093 4.350 -0.001 0.000 0.191 73 E C 2.016 178.698 176.600 0.137 0.000 0.985 73 E CA 1.243 57.730 56.400 0.145 0.000 0.801 73 E CB -0.502 29.273 29.700 0.126 0.000 0.750 73 E HN 0.545 nan 8.360 nan 0.000 0.452 74 W N 1.616 122.924 121.300 0.013 0.000 2.335 74 W HA -0.193 4.466 4.660 -0.001 0.000 0.311 74 W C 1.812 178.340 176.519 0.015 0.000 1.213 74 W CA 1.520 58.871 57.345 0.011 0.000 1.274 74 W CB -0.229 29.233 29.460 0.004 0.000 1.148 74 W HN -0.063 nan 8.180 nan 0.000 0.498 75 I N -0.176 120.511 120.570 0.195 0.000 2.127 75 I HA -0.376 3.793 4.170 -0.001 0.000 0.241 75 I C 2.171 178.182 176.117 -0.177 0.000 1.075 75 I CA 1.752 63.047 61.300 -0.009 0.000 1.334 75 I CB -1.080 37.014 38.000 0.156 0.000 1.040 75 I HN -0.141 nan 8.210 nan 0.000 0.405 76 V N -0.052 119.827 119.914 -0.058 0.000 2.307 76 V HA -0.223 3.896 4.120 -0.001 0.000 0.245 76 V C 2.360 178.378 176.094 -0.126 0.000 1.045 76 V CA 1.608 63.871 62.300 -0.061 0.000 1.024 76 V CB -0.570 31.270 31.823 0.028 0.000 0.651 76 V HN 0.437 nan 8.190 nan 0.000 0.449 77 Q N -0.749 118.966 119.800 -0.142 0.000 2.250 77 Q HA -0.007 4.332 4.340 -0.001 0.000 0.200 77 Q C 2.029 177.884 176.000 -0.241 0.000 0.941 77 Q CA 0.848 56.568 55.803 -0.139 0.000 0.872 77 Q CB 0.098 28.793 28.738 -0.071 0.000 0.965 77 Q HN 0.607 nan 8.270 nan 0.000 0.480 78 E N -0.339 119.580 120.200 -0.468 0.000 2.447 78 E HA 0.053 4.403 4.350 -0.001 0.000 0.204 78 E C 0.486 176.660 176.600 -0.710 0.000 0.977 78 E CA 0.193 56.222 56.400 -0.617 0.000 0.950 78 E CB 0.288 29.448 29.700 -0.899 0.000 0.975 78 E HN 0.123 nan 8.360 nan 0.000 0.496 79 N N 0.903 119.143 118.700 -0.766 0.000 2.238 79 N HA -0.012 4.727 4.740 -0.001 0.000 0.235 79 N C -0.576 174.747 175.510 -0.311 0.000 1.209 79 N CA 0.381 53.090 53.050 -0.568 0.000 0.879 79 N CB -0.207 37.836 38.487 -0.740 0.000 1.136 79 N HN 0.108 nan 8.380 nan 0.000 0.517 80 N N -1.038 117.515 118.700 -0.245 0.000 2.708 80 N HA -0.235 4.505 4.740 -0.001 0.000 0.249 80 N C 0.826 176.260 175.510 -0.126 0.000 1.097 80 N CA 1.245 54.207 53.050 -0.146 0.000 0.710 80 N CB -1.621 36.805 38.487 -0.103 0.000 1.032 80 N HN 0.219 nan 8.380 nan 0.000 0.551 81 G N -2.822 105.892 108.800 -0.142 0.000 2.205 81 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.261 81 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.261 81 G C 0.341 175.150 174.900 -0.151 0.000 0.980 81 G CA 0.544 45.581 45.100 -0.105 0.000 0.632 81 G HN 1.652 nan 8.290 nan 0.000 0.533 82 A N -0.104 122.588 122.820 -0.213 0.000 2.363 82 A HA 0.697 5.016 4.320 -0.001 0.000 0.270 82 A C 0.118 177.477 177.584 -0.375 0.000 1.121 82 A CA 0.327 52.184 52.037 -0.300 0.000 0.800 82 A CB 1.207 20.009 19.000 -0.332 0.000 1.052 82 A HN 1.186 nan 8.150 nan 0.000 0.493 83 V N 3.848 123.526 119.914 -0.393 0.000 2.443 83 V HA 0.247 4.367 4.120 -0.001 0.000 0.293 83 V C -0.764 175.132 176.094 -0.330 0.000 1.021 83 V CA -0.473 61.620 62.300 -0.346 0.000 0.848 83 V CB 0.620 32.300 31.823 -0.238 0.000 0.998 83 V HN 0.827 nan 8.190 nan 0.000 0.424 84 Y N 2.019 122.291 120.300 -0.046 0.000 2.357 84 Y HA 0.320 4.869 4.550 -0.001 0.000 0.340 84 Y C 1.622 177.492 175.900 -0.050 0.000 1.260 84 Y CA -0.178 57.914 58.100 -0.014 0.000 1.425 84 Y CB 0.699 39.211 38.460 0.086 0.000 1.326 84 Y HN 0.739 nan 8.280 nan 0.000 0.580 85 T N -1.753 112.903 114.554 0.169 0.000 2.900 85 T HA 0.009 4.358 4.350 -0.001 0.000 0.307 85 T C 0.957 175.713 174.700 0.094 0.000 1.065 85 T CA -0.564 61.586 62.100 0.083 0.000 1.105 85 T CB 1.220 70.138 68.868 0.084 0.000 0.979 85 T HN 0.786 nan 8.240 nan 0.000 0.544 86 E N 1.030 121.257 120.200 0.044 0.000 2.085 86 E HA -0.189 4.160 4.350 -0.001 0.000 0.194 86 E C 1.639 178.291 176.600 0.087 0.000 0.994 86 E CA 1.890 58.317 56.400 0.045 0.000 0.801 86 E CB -0.594 29.117 29.700 0.018 0.000 0.743 86 E HN 0.901 nan 8.360 nan 0.000 0.453 87 D N -0.968 119.481 120.400 0.081 0.000 2.144 87 D HA -0.127 4.513 4.640 -0.001 0.000 0.199 87 D C 1.753 178.111 176.300 0.096 0.000 0.984 87 D CA 1.732 55.781 54.000 0.082 0.000 0.834 87 D CB -0.183 40.658 40.800 0.069 0.000 0.955 87 D HN 0.258 nan 8.370 nan 0.000 0.465 88 S N -2.039 113.732 115.700 0.119 0.000 2.528 88 S HA -0.028 4.441 4.470 -0.001 0.000 0.219 88 S C 0.626 175.368 174.600 0.237 0.000 0.985 88 S CA -0.299 57.983 58.200 0.138 0.000 0.914 88 S CB -0.133 63.141 63.200 0.124 0.000 0.776 88 S HN 0.443 nan 8.310 nan 0.000 0.526 89 Y N 2.546 122.870 120.300 0.041 0.000 2.513 89 Y HA 0.387 4.936 4.550 -0.001 0.000 0.341 89 Y C -2.951 172.928 175.900 -0.036 0.000 1.075 89 Y CA -2.627 55.419 58.100 -0.088 0.000 1.190 89 Y CB 1.293 39.493 38.460 -0.433 0.000 1.111 89 Y HN 0.191 nan 8.280 nan 0.000 0.644 90 P HA -0.019 nan 4.420 nan 0.000 0.274 90 P C -0.924 176.481 177.300 0.176 0.000 1.237 90 P CA 0.032 63.234 63.100 0.171 0.000 0.793 90 P CB 1.177 32.956 31.700 0.133 0.000 0.977 91 Y N 1.411 121.718 120.300 0.012 0.000 2.526 91 Y HA 0.277 4.826 4.550 -0.001 0.000 0.330 91 Y C 0.897 176.819 175.900 0.036 0.000 1.156 91 Y CA 0.338 58.436 58.100 -0.003 0.000 1.419 91 Y CB 0.295 38.772 38.460 0.028 0.000 1.250 91 Y HN 0.503 nan 8.280 nan 0.000 0.540 92 A N 3.019 125.567 122.820 -0.453 0.000 2.671 92 A HA 0.230 4.549 4.320 -0.001 0.000 0.265 92 A C 0.788 178.105 177.584 -0.445 0.000 1.148 92 A CA 0.111 51.957 52.037 -0.318 0.000 0.977 92 A CB -0.023 18.909 19.000 -0.113 0.000 1.242 92 A HN 0.554 nan 8.150 nan 0.000 0.591 93 S N -0.209 114.956 115.700 -0.891 0.000 2.568 93 S HA 0.187 4.657 4.470 -0.001 0.000 0.232 93 S C 1.627 176.031 174.600 -0.328 0.000 0.975 93 S CA 0.398 58.279 58.200 -0.530 0.000 0.949 93 S CB 0.441 63.386 63.200 -0.425 0.000 0.829 93 S HN 0.662 nan 8.310 nan 0.000 0.479 94 G N 1.674 110.306 108.800 -0.280 0.000 2.559 94 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.216 94 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.216 94 G C 0.859 175.754 174.900 -0.009 0.000 1.126 94 G CA 0.285 45.393 45.100 0.014 0.000 0.778 94 G HN 0.502 nan 8.290 nan 0.000 0.543 95 E N -0.528 119.644 120.200 -0.048 0.000 2.465 95 E HA 0.314 4.663 4.350 -0.001 0.000 0.195 95 E C 1.542 178.121 176.600 -0.034 0.000 1.028 95 E CA 0.147 56.526 56.400 -0.033 0.000 0.899 95 E CB 0.333 30.014 29.700 -0.032 0.000 1.032 95 E HN 0.343 nan 8.360 nan 0.000 0.468 96 G N 1.533 110.312 108.800 -0.036 0.000 2.176 96 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.232 96 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.232 96 G C 0.192 175.077 174.900 -0.026 0.000 0.986 96 G CA -0.270 44.817 45.100 -0.022 0.000 0.643 96 G HN 0.240 nan 8.290 nan 0.000 0.522 97 I N 1.699 122.241 120.570 -0.046 0.000 2.389 97 I HA 0.498 4.667 4.170 -0.001 0.000 0.288 97 I C 0.139 176.218 176.117 -0.063 0.000 0.999 97 I CA -0.717 60.558 61.300 -0.041 0.000 1.129 97 I CB 2.008 39.988 38.000 -0.034 0.000 1.288 97 I HN 0.108 nan 8.210 nan 0.000 0.444 98 S N 7.630 123.303 115.700 -0.044 0.000 2.438 98 S HA 0.515 4.984 4.470 -0.001 0.000 0.293 98 S C -2.249 172.337 174.600 -0.023 0.000 1.141 98 S CA -1.201 56.969 58.200 -0.050 0.000 1.080 98 S CB 0.683 63.869 63.200 -0.023 0.000 0.978 98 S HN 0.287 nan 8.310 nan 0.000 0.479 99 P HA 0.311 nan 4.420 nan 0.000 0.272 99 P C -2.590 174.734 177.300 0.039 0.000 1.240 99 P CA -1.125 61.983 63.100 0.014 0.000 0.791 99 P CB -0.304 31.413 31.700 0.028 0.000 0.978 100 P HA -0.055 nan 4.420 nan 0.000 0.267 100 P C -0.078 177.278 177.300 0.095 0.000 1.200 100 P CA -0.176 62.955 63.100 0.052 0.000 0.772 100 P CB 0.166 31.889 31.700 0.038 0.000 0.855 101 c N 3.765 122.428 118.600 0.106 0.000 2.596 101 c HA 0.297 4.866 4.570 -0.001 0.000 0.414 101 c C 0.491 174.680 174.090 0.165 0.000 1.396 101 c CA 0.686 57.118 56.329 0.173 0.000 1.698 101 c CB -1.755 40.846 42.510 0.152 0.000 2.572 101 c HN 0.756 nan 8.230 nan 0.000 0.604 102 T N 2.628 117.309 114.554 0.211 0.000 2.900 102 T HA 0.561 4.910 4.350 -0.001 0.000 0.295 102 T C 0.222 175.032 174.700 0.184 0.000 1.044 102 T CA -0.498 61.670 62.100 0.113 0.000 0.995 102 T CB 1.801 70.669 68.868 0.001 0.000 1.072 102 T HN 0.612 nan 8.240 nan 0.000 0.473 103 T N 0.907 115.516 114.554 0.090 0.000 3.114 103 T HA 0.248 4.597 4.350 -0.001 0.000 0.240 103 T C 1.163 175.812 174.700 -0.085 0.000 0.983 103 T CA 0.514 62.691 62.100 0.130 0.000 1.151 103 T CB -0.192 68.768 68.868 0.153 0.000 0.974 103 T HN 0.938 nan 8.240 nan 0.000 0.442 104 S N 0.574 116.176 115.700 -0.163 0.000 2.572 104 S HA 0.471 4.940 4.470 -0.001 0.000 0.279 104 S C 1.475 175.770 174.600 -0.507 0.000 1.341 104 S CA 0.327 58.385 58.200 -0.236 0.000 1.043 104 S CB 0.712 63.822 63.200 -0.150 0.000 0.887 104 S HN 0.952 nan 8.310 nan 0.000 0.516 105 G N 1.104 109.644 108.800 -0.433 0.000 2.213 105 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.236 105 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.236 105 G C 0.019 174.592 174.900 -0.546 0.000 0.991 105 G CA 0.170 44.971 45.100 -0.499 0.000 0.629 105 G HN 0.935 nan 8.290 nan 0.000 0.517 106 H N 0.587 119.438 119.070 -0.365 0.000 2.502 106 H HA 0.648 5.203 4.556 -0.001 0.000 0.338 106 H C -0.332 174.867 175.328 -0.214 0.000 1.155 106 H CA 0.389 56.158 56.048 -0.465 0.000 1.237 106 H CB 1.434 30.507 29.762 -1.149 0.000 1.534 106 H HN 0.103 nan 8.280 nan 0.000 0.523 107 T N 2.289 116.916 114.554 0.122 0.000 2.779 107 T HA 0.215 4.564 4.350 -0.001 0.000 0.280 107 T C 0.250 175.150 174.700 0.332 0.000 0.987 107 T CA -0.717 61.496 62.100 0.188 0.000 0.966 107 T CB 1.167 70.100 68.868 0.108 0.000 0.933 107 T HN 0.219 nan 8.240 nan 0.000 0.442 108 V N 3.677 123.758 119.914 0.279 0.000 2.485 108 V HA 0.280 4.399 4.120 -0.001 0.000 0.287 108 V C 1.504 177.579 176.094 -0.032 0.000 1.022 108 V CA 0.343 62.706 62.300 0.105 0.000 1.067 108 V CB 0.773 32.592 31.823 -0.007 0.000 0.967 108 V HN 1.159 nan 8.190 nan 0.000 0.479 109 G N 3.230 111.948 108.800 -0.137 0.000 2.656 109 G HA2 0.513 4.472 3.960 -0.001 0.000 0.211 109 G HA3 0.513 4.472 3.960 -0.001 0.000 0.211 109 G C 0.363 174.827 174.900 -0.727 0.000 1.137 109 G CA 0.762 45.712 45.100 -0.250 0.000 0.802 109 G HN 1.021 nan 8.290 nan 0.000 0.527 110 A N -1.135 121.128 122.820 -0.929 0.000 2.606 110 A HA 0.749 5.068 4.320 -0.001 0.000 0.293 110 A C -1.022 175.989 177.584 -0.954 0.000 1.082 110 A CA -0.392 50.577 52.037 -1.779 0.000 0.685 110 A CB 1.273 19.364 19.000 -1.516 0.000 1.284 110 A HN 0.079 nan 8.150 nan 0.000 0.408 111 T N 1.543 115.636 114.554 -0.769 0.000 2.886 111 T HA 0.649 4.999 4.350 -0.001 0.000 0.292 111 T C -0.272 174.416 174.700 -0.020 0.000 1.012 111 T CA -0.156 61.805 62.100 -0.231 0.000 0.982 111 T CB 1.006 69.834 68.868 -0.067 0.000 1.018 111 T HN 1.027 nan 8.240 nan 0.000 0.451 112 I N -0.356 120.204 120.570 -0.017 0.000 2.846 112 I HA 0.710 4.879 4.170 -0.001 0.000 0.307 112 I C 0.847 176.982 176.117 0.029 0.000 1.053 112 I CA -0.992 60.331 61.300 0.039 0.000 1.050 112 I CB 2.408 40.425 38.000 0.029 0.000 1.239 112 I HN 0.662 nan 8.210 nan 0.000 0.439 113 T N -0.062 114.516 114.554 0.039 0.000 3.001 113 T HA 0.651 5.000 4.350 -0.001 0.000 0.251 113 T C 0.636 175.352 174.700 0.027 0.000 1.040 113 T CA 0.182 62.299 62.100 0.028 0.000 0.985 113 T CB 0.210 69.097 68.868 0.032 0.000 1.011 113 T HN 1.236 nan 8.240 nan 0.000 0.509 114 G N 0.710 109.531 108.800 0.035 0.000 2.325 114 G HA2 0.483 4.442 3.960 -0.001 0.000 0.295 114 G HA3 0.483 4.442 3.960 -0.001 0.000 0.295 114 G C -1.938 172.996 174.900 0.056 0.000 1.274 114 G CA -0.532 44.598 45.100 0.050 0.000 0.857 114 G HN 0.814 nan 8.290 nan 0.000 0.499 115 H N -1.884 117.136 119.070 -0.084 0.000 3.037 115 H HA 0.726 5.281 4.556 -0.001 0.000 0.355 115 H C -1.226 174.033 175.328 -0.114 0.000 1.263 115 H CA -0.443 55.489 56.048 -0.194 0.000 1.129 115 H CB 1.417 30.996 29.762 -0.304 0.000 1.861 115 H HN 1.296 nan 8.280 nan 0.000 0.546 116 V N -0.484 119.300 119.914 -0.216 0.000 2.667 116 V HA 0.573 4.692 4.120 -0.001 0.000 0.308 116 V C -0.205 175.784 176.094 -0.175 0.000 1.048 116 V CA -0.917 61.238 62.300 -0.240 0.000 0.928 116 V CB 1.877 33.602 31.823 -0.163 0.000 1.004 116 V HN 0.819 nan 8.190 nan 0.000 0.444 117 E N 3.931 124.035 120.200 -0.160 0.000 2.113 117 E HA 0.557 4.906 4.350 -0.001 0.000 0.273 117 E C -0.968 175.538 176.600 -0.155 0.000 0.924 117 E CA -0.523 55.823 56.400 -0.089 0.000 0.764 117 E CB 2.081 31.774 29.700 -0.012 0.000 1.104 117 E HN 0.640 nan 8.360 nan 0.000 0.406 118 L N 4.011 125.109 121.223 -0.208 0.000 2.421 118 L HA 0.380 4.719 4.340 -0.001 0.000 0.263 118 L C -1.948 174.850 176.870 -0.119 0.000 1.122 118 L CA -2.120 52.576 54.840 -0.239 0.000 0.804 118 L CB 0.111 41.956 42.059 -0.356 0.000 1.150 118 L HN 0.277 nan 8.230 nan 0.000 0.457 119 P HA 0.001 nan 4.420 nan 0.000 0.268 119 P C -1.092 176.196 177.300 -0.020 0.000 1.208 119 P CA -0.147 62.935 63.100 -0.031 0.000 0.777 119 P CB 0.286 31.985 31.700 -0.002 0.000 0.875 120 Q N 1.635 121.431 119.800 -0.007 0.000 3.026 120 Q HA 0.157 4.497 4.340 -0.001 0.000 0.258 120 Q C -0.424 175.592 176.000 0.026 0.000 1.388 120 Q CA 0.359 56.165 55.803 0.003 0.000 1.000 120 Q CB -0.193 28.547 28.738 0.003 0.000 1.634 120 Q HN 0.344 nan 8.270 nan 0.000 0.571 121 D N 0.628 121.053 120.400 0.042 0.000 2.591 121 D HA 0.035 4.674 4.640 -0.001 0.000 0.222 121 D C 0.048 176.414 176.300 0.111 0.000 1.360 121 D CA -0.131 53.908 54.000 0.065 0.000 0.967 121 D CB 1.135 41.965 40.800 0.050 0.000 1.456 121 D HN 0.223 nan 8.370 nan 0.000 0.588 122 E N 1.693 121.988 120.200 0.159 0.000 2.110 122 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 122 E C 1.841 178.571 176.600 0.216 0.000 0.988 122 E CA 1.290 57.872 56.400 0.303 0.000 0.804 122 E CB 0.246 30.163 29.700 0.363 0.000 0.745 122 E HN 0.540 nan 8.360 nan 0.000 0.458 123 A N 1.269 124.137 122.820 0.079 0.000 1.898 123 A HA -0.241 4.078 4.320 -0.001 0.000 0.216 123 A C 2.056 179.674 177.584 0.056 0.000 1.181 123 A CA 1.332 53.370 52.037 0.003 0.000 0.620 123 A CB -0.397 18.596 19.000 -0.012 0.000 0.819 123 A HN 0.168 nan 8.150 nan 0.000 0.442 124 Q N -0.632 119.222 119.800 0.090 0.000 2.119 124 Q HA -0.079 4.261 4.340 -0.001 0.000 0.201 124 Q C 2.009 178.121 176.000 0.185 0.000 0.972 124 Q CA 1.360 57.234 55.803 0.119 0.000 0.847 124 Q CB -0.300 28.493 28.738 0.091 0.000 0.903 124 Q HN 0.748 nan 8.270 nan 0.000 0.433 125 I N 0.634 121.320 120.570 0.193 0.000 2.226 125 I HA -0.278 3.892 4.170 -0.001 0.000 0.245 125 I C 2.445 178.801 176.117 0.398 0.000 1.100 125 I CA 0.981 62.427 61.300 0.244 0.000 1.374 125 I CB -0.406 37.686 38.000 0.153 0.000 1.057 125 I HN 0.147 nan 8.210 nan 0.000 0.413 126 A N 0.755 123.804 122.820 0.382 0.000 1.883 126 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 126 A C 2.532 180.228 177.584 0.186 0.000 1.186 126 A CA 2.020 54.149 52.037 0.153 0.000 0.624 126 A CB -0.898 17.766 19.000 -0.561 0.000 0.822 126 A HN 0.438 nan 8.150 nan 0.000 0.444 127 A N -1.907 121.006 122.820 0.154 0.000 1.930 127 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 127 A C 2.002 179.741 177.584 0.258 0.000 1.175 127 A CA 1.410 53.552 52.037 0.175 0.000 0.627 127 A CB -0.866 18.206 19.000 0.121 0.000 0.815 127 A HN 0.822 nan 8.150 nan 0.000 0.443 128 W N 0.397 121.778 121.300 0.135 0.000 2.355 128 W HA -0.171 4.488 4.660 -0.001 0.000 0.309 128 W C 1.924 178.562 176.519 0.199 0.000 1.206 128 W CA 1.821 59.247 57.345 0.136 0.000 1.284 128 W CB -0.193 29.327 29.460 0.100 0.000 1.145 128 W HN 0.317 nan 8.180 nan 0.000 0.502 129 L N 0.895 122.503 121.223 0.643 0.000 2.079 129 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 129 L C 2.433 179.661 176.870 0.596 0.000 1.081 129 L CA 2.161 57.379 54.840 0.629 0.000 0.752 129 L CB -0.868 41.617 42.059 0.710 0.000 0.896 129 L HN 0.060 nan 8.230 nan 0.000 0.433 130 A N -0.874 122.242 122.820 0.493 0.000 1.940 130 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 130 A C 2.147 179.925 177.584 0.323 0.000 1.176 130 A CA 2.110 54.376 52.037 0.380 0.000 0.631 130 A CB -0.808 18.363 19.000 0.284 0.000 0.814 130 A HN 0.352 nan 8.150 nan 0.000 0.446 131 V N -0.338 119.660 119.914 0.140 0.000 2.599 131 V HA -0.093 4.026 4.120 -0.001 0.000 0.245 131 V C 1.542 177.562 176.094 -0.123 0.000 1.046 131 V CA 1.987 64.289 62.300 0.003 0.000 1.065 131 V CB -0.669 31.087 31.823 -0.111 0.000 0.703 131 V HN 0.659 nan 8.190 nan 0.000 0.464 132 N N -0.825 117.636 118.700 -0.398 0.000 2.184 132 N HA 0.450 5.190 4.740 -0.001 0.000 0.206 132 N C 0.531 175.717 175.510 -0.540 0.000 1.151 132 N CA 0.610 53.222 53.050 -0.730 0.000 0.878 132 N CB 1.468 38.844 38.487 -1.851 0.000 1.014 132 N HN 0.500 nan 8.380 nan 0.000 0.512 133 G N 0.898 109.498 108.800 -0.332 0.000 2.631 133 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.504 133 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.504 133 G C -2.926 171.898 174.900 -0.126 0.000 1.306 133 G CA -1.264 43.435 45.100 -0.668 0.000 0.897 133 G HN -0.124 nan 8.290 nan 0.000 0.520 134 P HA 0.392 nan 4.420 nan 0.000 0.267 134 P C -0.135 177.278 177.300 0.189 0.000 1.200 134 P CA -0.182 62.979 63.100 0.101 0.000 0.772 134 P CB 0.940 32.678 31.700 0.064 0.000 0.855 135 V N 2.371 122.395 119.914 0.183 0.000 2.540 135 V HA 0.557 4.677 4.120 -0.001 0.000 0.302 135 V C 0.238 176.361 176.094 0.049 0.000 1.035 135 V CA -1.003 61.358 62.300 0.102 0.000 0.873 135 V CB 1.584 33.440 31.823 0.054 0.000 0.992 135 V HN 0.626 nan 8.190 nan 0.000 0.428 136 A N 4.713 127.575 122.820 0.070 0.000 2.450 136 A HA 0.687 5.006 4.320 -0.001 0.000 0.255 136 A C -0.147 177.427 177.584 -0.017 0.000 1.096 136 A CA -0.132 51.938 52.037 0.056 0.000 0.778 136 A CB 0.438 19.539 19.000 0.168 0.000 1.031 136 A HN 1.530 nan 8.150 nan 0.000 0.494 137 V N -0.414 119.457 119.914 -0.071 0.000 2.841 137 V HA 0.880 4.999 4.120 -0.001 0.000 0.310 137 V C 0.085 176.108 176.094 -0.119 0.000 1.090 137 V CA -0.510 61.727 62.300 -0.105 0.000 0.930 137 V CB 1.111 32.840 31.823 -0.158 0.000 1.014 137 V HN 1.591 nan 8.190 nan 0.000 0.425 138 A N 3.436 126.196 122.820 -0.101 0.000 2.316 138 A HA 0.941 5.261 4.320 -0.001 0.000 0.284 138 A C 0.024 177.542 177.584 -0.110 0.000 1.115 138 A CA 0.039 52.012 52.037 -0.107 0.000 0.812 138 A CB 1.113 20.069 19.000 -0.073 0.000 1.064 138 A HN 2.326 nan 8.150 nan 0.000 0.489 139 V N -0.881 118.951 119.914 -0.137 0.000 3.159 139 V HA 0.591 4.710 4.120 -0.001 0.000 0.308 139 V C -0.863 175.130 176.094 -0.168 0.000 1.190 139 V CA -1.025 61.192 62.300 -0.139 0.000 1.037 139 V CB 1.987 33.705 31.823 -0.174 0.000 1.060 139 V HN 0.755 nan 8.190 nan 0.000 0.437 140 D N 1.841 122.151 120.400 -0.150 0.000 2.365 140 D HA 0.591 5.231 4.640 -0.001 0.000 0.237 140 D C 0.578 176.631 176.300 -0.411 0.000 1.190 140 D CA 0.410 54.300 54.000 -0.182 0.000 0.867 140 D CB 1.539 42.294 40.800 -0.076 0.000 1.050 140 D HN 0.986 nan 8.370 nan 0.000 0.491 141 A N 2.908 125.363 122.820 -0.608 0.000 2.465 141 A HA 0.062 4.382 4.320 -0.001 0.000 0.255 141 A C 1.881 179.201 177.584 -0.440 0.000 1.274 141 A CA 0.316 51.648 52.037 -1.175 0.000 0.920 141 A CB -0.190 18.055 19.000 -1.258 0.000 1.033 141 A HN 0.528 nan 8.150 nan 0.000 0.516 142 S N 0.722 116.299 115.700 -0.205 0.000 2.387 142 S HA -0.186 4.283 4.470 -0.001 0.000 0.230 142 S C 1.718 176.371 174.600 0.088 0.000 1.035 142 S CA 1.797 59.973 58.200 -0.040 0.000 1.014 142 S CB -0.776 62.407 63.200 -0.028 0.000 0.836 142 S HN 1.028 nan 8.310 nan 0.000 0.466 143 S N -1.167 114.632 115.700 0.164 0.000 2.660 143 S HA 0.214 4.683 4.470 -0.001 0.000 0.227 143 S C 0.225 175.156 174.600 0.551 0.000 0.948 143 S CA -0.679 57.704 58.200 0.305 0.000 0.948 143 S CB -0.692 62.667 63.200 0.266 0.000 0.779 143 S HN 0.655 nan 8.310 nan 0.000 0.487 144 W N 1.063 122.522 121.300 0.266 0.000 3.316 144 W HA 0.494 5.153 4.660 -0.001 0.000 0.327 144 W C 1.395 178.272 176.519 0.598 0.000 1.232 144 W CA -1.153 56.461 57.345 0.449 0.000 1.805 144 W CB -0.557 29.204 29.460 0.502 0.000 1.090 144 W HN 0.306 nan 8.180 nan 0.000 0.654 145 M N -0.287 119.650 119.600 0.562 0.000 2.319 145 M HA -0.029 4.450 4.480 -0.001 0.000 0.265 145 M C 1.630 178.164 176.300 0.389 0.000 1.068 145 M CA 1.612 57.160 55.300 0.414 0.000 1.118 145 M CB -1.891 30.828 32.600 0.198 0.000 1.395 145 M HN 0.072 nan 8.290 nan 0.000 0.435 146 T N -4.175 110.575 114.554 0.328 0.000 3.129 146 T HA 0.094 4.443 4.350 -0.001 0.000 0.267 146 T C 0.158 174.940 174.700 0.137 0.000 1.018 146 T CA -0.533 61.686 62.100 0.199 0.000 0.903 146 T CB -0.704 68.239 68.868 0.125 0.000 1.067 146 T HN 0.193 nan 8.240 nan 0.000 0.549 147 Y N 3.259 123.605 120.300 0.076 0.000 2.632 147 Y HA 0.285 4.835 4.550 -0.001 0.000 0.329 147 Y C 1.328 176.996 175.900 -0.386 0.000 1.174 147 Y CA 0.744 58.750 58.100 -0.157 0.000 1.469 147 Y CB 0.882 39.215 38.460 -0.211 0.000 1.242 147 Y HN 0.312 nan 8.280 nan 0.000 0.540 148 T N 1.566 115.580 114.554 -0.900 0.000 3.043 148 T HA 0.597 4.946 4.350 -0.001 0.000 0.272 148 T C 0.355 174.487 174.700 -0.947 0.000 0.990 148 T CA 0.136 61.761 62.100 -0.791 0.000 0.897 148 T CB 0.062 68.690 68.868 -0.400 0.000 1.111 148 T HN 1.088 nan 8.240 nan 0.000 0.529 149 G N -1.006 106.908 108.800 -1.478 0.000 2.350 149 G HA2 0.549 4.508 3.960 -0.001 0.000 0.304 149 G HA3 0.549 4.508 3.960 -0.001 0.000 0.304 149 G C -0.138 174.460 174.900 -0.504 0.000 1.421 149 G CA -0.019 44.562 45.100 -0.864 0.000 0.934 149 G HN 1.519 nan 8.290 nan 0.000 0.632 150 G N -2.231 106.455 108.800 -0.190 0.000 2.685 150 G HA2 0.316 4.275 3.960 -0.001 0.000 0.387 150 G HA3 0.316 4.275 3.960 -0.001 0.000 0.387 150 G C -0.549 174.371 174.900 0.033 0.000 1.324 150 G CA 0.113 45.171 45.100 -0.071 0.000 0.878 150 G HN 1.819 nan 8.290 nan 0.000 0.527 151 V N 1.441 121.352 119.914 -0.005 0.000 2.350 151 V HA 0.550 4.669 4.120 -0.001 0.000 0.276 151 V C 1.020 177.149 176.094 0.059 0.000 1.028 151 V CA -0.091 62.211 62.300 0.003 0.000 0.860 151 V CB 1.402 33.225 31.823 0.001 0.000 0.990 151 V HN 0.843 nan 8.190 nan 0.000 0.453 152 M N 4.961 124.590 119.600 0.047 0.000 2.188 152 M HA 0.177 4.657 4.480 -0.001 0.000 0.354 152 M C 0.908 177.258 176.300 0.084 0.000 1.342 152 M CA 0.292 55.626 55.300 0.057 0.000 1.117 152 M CB 1.040 33.614 32.600 -0.043 0.000 1.670 152 M HN 0.859 nan 8.290 nan 0.000 0.466 153 T N -1.367 113.241 114.554 0.090 0.000 3.043 153 T HA 0.193 4.542 4.350 -0.001 0.000 0.272 153 T C 0.435 175.192 174.700 0.095 0.000 0.990 153 T CA 0.213 62.368 62.100 0.092 0.000 0.897 153 T CB -0.159 68.754 68.868 0.075 0.000 1.111 153 T HN 0.685 nan 8.240 nan 0.000 0.529 154 S N 0.185 115.948 115.700 0.105 0.000 2.794 154 S HA 0.327 4.796 4.470 -0.001 0.000 0.244 154 S C 0.267 174.947 174.600 0.134 0.000 1.045 154 S CA -0.718 57.546 58.200 0.106 0.000 1.114 154 S CB -1.010 62.242 63.200 0.088 0.000 1.085 154 S HN 0.488 nan 8.310 nan 0.000 0.488 155 c N 2.443 121.142 118.600 0.164 0.000 2.538 155 c HA 0.293 4.862 4.570 -0.001 0.000 0.408 155 c C 0.919 175.113 174.090 0.172 0.000 1.421 155 c CA 0.245 56.708 56.329 0.224 0.000 1.642 155 c CB -0.951 41.731 42.510 0.288 0.000 2.553 155 c HN 0.597 nan 8.230 nan 0.000 0.604 156 V N 8.056 128.069 119.914 0.164 0.000 2.446 156 V HA 0.163 4.282 4.120 -0.001 0.000 0.276 156 V C 0.661 176.805 176.094 0.084 0.000 1.030 156 V CA 0.746 63.110 62.300 0.107 0.000 1.033 156 V CB 1.113 32.990 31.823 0.091 0.000 0.993 156 V HN 0.988 nan 8.190 nan 0.000 0.477 157 S N 4.743 120.485 115.700 0.069 0.000 2.080 157 S HA 0.372 4.841 4.470 -0.001 0.000 0.162 157 S C 0.568 175.188 174.600 0.032 0.000 1.618 157 S CA -0.623 57.610 58.200 0.055 0.000 1.200 157 S CB 0.326 63.569 63.200 0.072 0.000 1.135 157 S HN 0.888 nan 8.310 nan 0.000 0.455 158 E N 0.855 121.065 120.200 0.016 0.000 2.441 158 E HA 0.121 4.470 4.350 -0.001 0.000 0.207 158 E C 0.191 176.789 176.600 -0.004 0.000 0.803 158 E CA 0.090 56.495 56.400 0.009 0.000 1.240 158 E CB 0.485 30.192 29.700 0.011 0.000 1.233 158 E HN 0.324 nan 8.360 nan 0.000 0.590 159 Q N 1.169 120.960 119.800 -0.015 0.000 2.263 159 Q HA 0.300 4.639 4.340 -0.001 0.000 0.262 159 Q C -1.739 174.237 176.000 -0.040 0.000 0.984 159 Q CA -0.200 55.588 55.803 -0.025 0.000 0.813 159 Q CB 1.366 30.089 28.738 -0.025 0.000 1.299 159 Q HN 0.052 nan 8.270 nan 0.000 0.428 160 L N 3.991 125.191 121.223 -0.039 0.000 2.513 160 L HA 0.206 4.546 4.340 -0.001 0.000 0.272 160 L C 0.238 177.080 176.870 -0.047 0.000 1.187 160 L CA 0.650 55.460 54.840 -0.050 0.000 0.895 160 L CB 0.361 42.393 42.059 -0.045 0.000 1.147 160 L HN 0.860 nan 8.230 nan 0.000 0.483 161 D N -0.579 119.792 120.400 -0.049 0.000 2.480 161 D HA 0.095 4.734 4.640 -0.001 0.000 0.276 161 D C -0.074 176.250 176.300 0.039 0.000 1.294 161 D CA -0.169 53.814 54.000 -0.028 0.000 0.829 161 D CB 0.231 40.998 40.800 -0.055 0.000 1.242 161 D HN 0.444 nan 8.370 nan 0.000 0.513 162 H N -0.605 118.389 119.070 -0.126 0.000 3.037 162 H HA 0.691 5.247 4.556 -0.001 0.000 0.355 162 H C -1.176 174.080 175.328 -0.120 0.000 1.263 162 H CA -0.349 55.622 56.048 -0.129 0.000 1.129 162 H CB 2.077 31.673 29.762 -0.275 0.000 1.861 162 H HN 0.077 nan 8.280 nan 0.000 0.546 163 G N 1.608 110.182 108.800 -0.377 0.000 2.590 163 G HA2 0.605 4.564 3.960 -0.001 0.000 0.310 163 G HA3 0.605 4.564 3.960 -0.001 0.000 0.310 163 G C -1.000 173.533 174.900 -0.612 0.000 1.347 163 G CA -0.083 44.800 45.100 -0.361 0.000 0.963 163 G HN 0.801 nan 8.290 nan 0.000 0.494 164 V N -0.216 119.452 119.914 -0.410 0.000 3.076 164 V HA 0.879 4.998 4.120 -0.001 0.000 0.311 164 V C -1.458 174.551 176.094 -0.142 0.000 1.346 164 V CA -1.315 60.792 62.300 -0.321 0.000 1.056 164 V CB 1.680 33.336 31.823 -0.279 0.000 1.093 164 V HN 0.821 nan 8.190 nan 0.000 0.468 165 L N 0.933 122.114 121.223 -0.071 0.000 2.376 165 L HA 0.634 4.973 4.340 -0.001 0.000 0.275 165 L C -0.807 176.106 176.870 0.071 0.000 0.987 165 L CA -0.372 54.473 54.840 0.008 0.000 0.828 165 L CB 1.408 43.487 42.059 0.032 0.000 1.249 165 L HN 0.729 nan 8.230 nan 0.000 0.409 166 L N 5.837 127.098 121.223 0.064 0.000 2.418 166 L HA 0.206 4.546 4.340 -0.001 0.000 0.274 166 L C 1.048 178.083 176.870 0.275 0.000 1.135 166 L CA -0.192 54.730 54.840 0.137 0.000 0.870 166 L CB 1.020 43.087 42.059 0.013 0.000 1.154 166 L HN 0.695 nan 8.230 nan 0.000 0.462 167 V N -0.330 119.803 119.914 0.364 0.000 3.528 167 V HA 0.661 4.780 4.120 -0.001 0.000 0.294 167 V C 0.570 176.957 176.094 0.488 0.000 1.404 167 V CA 0.519 63.080 62.300 0.434 0.000 1.065 167 V CB 0.184 32.245 31.823 0.398 0.000 0.904 167 V HN 0.851 nan 8.190 nan 0.000 0.435 168 G N -0.054 109.028 108.800 0.472 0.000 2.340 168 G HA2 0.555 4.515 3.960 -0.001 0.000 0.299 168 G HA3 0.555 4.515 3.960 -0.001 0.000 0.299 168 G C -1.645 173.522 174.900 0.445 0.000 1.291 168 G CA -0.081 45.214 45.100 0.325 0.000 0.841 168 G HN 1.122 nan 8.290 nan 0.000 0.500 169 Y N -1.672 118.696 120.300 0.113 0.000 2.713 169 Y HA 0.826 5.376 4.550 -0.001 0.000 0.335 169 Y C -1.464 174.242 175.900 -0.323 0.000 1.222 169 Y CA -1.634 56.399 58.100 -0.112 0.000 1.061 169 Y CB 1.831 40.090 38.460 -0.335 0.000 1.314 169 Y HN 0.676 nan 8.280 nan 0.000 0.453 170 N N 1.185 119.592 118.700 -0.488 0.000 2.558 170 N HA 0.249 4.988 4.740 -0.001 0.000 0.285 170 N C -1.097 174.185 175.510 -0.380 0.000 1.112 170 N CA -0.400 52.314 53.050 -0.561 0.000 0.857 170 N CB 1.244 39.167 38.487 -0.940 0.000 1.376 170 N HN 0.837 nan 8.380 nan 0.000 0.526 171 D N 0.809 121.139 120.400 -0.116 0.000 2.347 171 D HA 0.071 4.710 4.640 -0.001 0.000 0.213 171 D C 0.796 177.033 176.300 -0.105 0.000 0.985 171 D CA 0.646 54.579 54.000 -0.111 0.000 0.879 171 D CB 0.502 41.275 40.800 -0.044 0.000 0.919 171 D HN 0.410 nan 8.370 nan 0.000 0.526 172 S N 0.198 115.830 115.700 -0.113 0.000 2.478 172 S HA 0.160 4.629 4.470 -0.001 0.000 0.222 172 S C 1.114 175.678 174.600 -0.059 0.000 1.008 172 S CA -0.161 57.993 58.200 -0.076 0.000 0.928 172 S CB 0.341 63.498 63.200 -0.072 0.000 0.781 172 S HN 0.294 nan 8.310 nan 0.000 0.518 173 A N 1.261 124.036 122.820 -0.076 0.000 2.406 173 A HA 0.644 4.963 4.320 -0.001 0.000 0.243 173 A C 1.643 179.237 177.584 0.017 0.000 1.082 173 A CA 0.296 52.336 52.037 0.005 0.000 0.786 173 A CB -0.150 18.904 19.000 0.091 0.000 1.029 173 A HN 0.338 nan 8.150 nan 0.000 0.495 174 A N 1.098 123.942 122.820 0.041 0.000 1.917 174 A HA 0.071 4.390 4.320 -0.001 0.000 0.219 174 A C 0.895 178.503 177.584 0.039 0.000 1.182 174 A CA 2.039 54.095 52.037 0.032 0.000 0.633 174 A CB -0.592 18.428 19.000 0.034 0.000 0.819 174 A HN 1.055 nan 8.150 nan 0.000 0.448 175 V N 1.413 121.372 119.914 0.074 0.000 2.304 175 V HA 0.285 4.404 4.120 -0.001 0.000 0.278 175 V C -2.614 173.550 176.094 0.116 0.000 1.018 175 V CA -1.758 60.593 62.300 0.084 0.000 0.814 175 V CB 1.098 32.978 31.823 0.096 0.000 1.021 175 V HN 0.142 nan 8.190 nan 0.000 0.440 176 P HA 0.193 nan 4.420 nan 0.000 0.267 176 P C -1.195 176.095 177.300 -0.018 0.000 1.200 176 P CA 0.349 63.395 63.100 -0.090 0.000 0.772 176 P CB 0.194 31.811 31.700 -0.139 0.000 0.855 177 Y N -1.213 119.040 120.300 -0.078 0.000 2.588 177 Y HA 0.683 5.233 4.550 -0.001 0.000 0.343 177 Y C -1.349 174.521 175.900 -0.050 0.000 1.065 177 Y CA -1.626 56.450 58.100 -0.040 0.000 1.038 177 Y CB 0.609 39.091 38.460 0.038 0.000 1.297 177 Y HN 0.314 nan 8.280 nan 0.000 0.467 178 W N 2.185 123.687 121.300 0.336 0.000 2.381 178 W HA 0.722 5.382 4.660 -0.001 0.000 0.329 178 W C -0.830 175.903 176.519 0.356 0.000 1.157 178 W CA -0.708 56.821 57.345 0.307 0.000 1.240 178 W CB 1.400 30.991 29.460 0.219 0.000 1.199 178 W HN 0.355 nan 8.180 nan 0.000 0.579 179 I N 3.940 124.875 120.570 0.607 0.000 2.362 179 I HA 0.376 4.545 4.170 -0.001 0.000 0.289 179 I C -0.413 175.941 176.117 0.396 0.000 0.994 179 I CA -0.646 60.912 61.300 0.429 0.000 1.158 179 I CB 0.715 38.917 38.000 0.338 0.000 1.315 179 I HN 0.154 nan 8.210 nan 0.000 0.451 180 I N 6.149 126.923 120.570 0.339 0.000 2.465 180 I HA 0.310 4.479 4.170 -0.001 0.000 0.291 180 I C -0.150 176.106 176.117 0.231 0.000 1.014 180 I CA -0.813 60.635 61.300 0.247 0.000 1.093 180 I CB 2.081 40.166 38.000 0.141 0.000 1.267 180 I HN 0.507 nan 8.210 nan 0.000 0.431 181 K N 5.282 125.740 120.400 0.095 0.000 2.276 181 K HA 0.239 4.559 4.320 -0.001 0.000 0.285 181 K C -0.549 175.891 176.600 -0.267 0.000 1.062 181 K CA -0.299 55.802 56.287 -0.310 0.000 0.918 181 K CB 0.689 33.092 32.500 -0.162 0.000 1.055 181 K HN 0.493 nan 8.250 nan 0.000 0.477 182 N N 0.709 119.200 118.700 -0.349 0.000 2.530 182 N HA 0.224 4.963 4.740 -0.001 0.000 0.283 182 N C -0.745 174.529 175.510 -0.394 0.000 1.238 182 N CA -0.507 52.289 53.050 -0.423 0.000 0.971 182 N CB 1.507 39.605 38.487 -0.647 0.000 1.195 182 N HN 0.527 nan 8.380 nan 0.000 0.583 183 S N -0.376 115.031 115.700 -0.487 0.000 2.668 183 S HA 0.300 4.769 4.470 -0.001 0.000 0.244 183 S C -0.752 173.758 174.600 -0.149 0.000 1.140 183 S CA -0.674 57.318 58.200 -0.347 0.000 1.134 183 S CB -0.486 62.430 63.200 -0.474 0.000 0.954 183 S HN 0.518 nan 8.310 nan 0.000 0.490 184 W N 3.298 124.443 121.300 -0.258 0.000 2.145 184 W HA 0.407 5.066 4.660 -0.001 0.000 0.370 184 W C 0.750 177.237 176.519 -0.053 0.000 0.850 184 W CA -0.303 56.904 57.345 -0.230 0.000 2.615 184 W CB -1.225 27.984 29.460 -0.419 0.000 1.376 184 W HN 0.702 nan 8.180 nan 0.000 0.654 185 T N -3.400 111.234 114.554 0.133 0.000 0.541 185 T HA -0.271 4.078 4.350 -0.001 0.000 0.774 185 T C 0.944 175.750 174.700 0.178 0.000 0.992 185 T CA 0.986 63.163 62.100 0.128 0.000 4.077 185 T CB -0.793 68.153 68.868 0.129 0.000 2.303 185 T HN 0.306 nan 8.240 nan 0.000 0.398 186 T N -1.174 113.466 114.554 0.143 0.000 3.118 186 T HA 0.062 4.412 4.350 -0.001 0.000 0.260 186 T C 1.591 176.389 174.700 0.164 0.000 1.139 186 T CA 1.135 63.329 62.100 0.157 0.000 1.085 186 T CB -0.050 68.892 68.868 0.124 0.000 0.934 186 T HN 0.697 nan 8.240 nan 0.000 0.518 187 Q N -0.431 119.475 119.800 0.176 0.000 2.432 187 Q HA 0.164 4.503 4.340 -0.001 0.000 0.205 187 Q C 0.118 176.242 176.000 0.206 0.000 0.945 187 Q CA 0.141 56.036 55.803 0.152 0.000 0.924 187 Q CB -0.110 28.704 28.738 0.126 0.000 1.016 187 Q HN 0.818 nan 8.270 nan 0.000 0.503 188 W N 1.066 122.437 121.300 0.118 0.000 2.438 188 W HA 0.436 5.096 4.660 -0.001 0.000 0.324 188 W C 0.912 177.523 176.519 0.153 0.000 1.119 188 W CA 1.009 58.456 57.345 0.170 0.000 1.221 188 W CB 0.645 30.284 29.460 0.298 0.000 1.253 188 W HN 0.378 nan 8.180 nan 0.000 0.555 189 G N 3.730 112.050 108.800 -0.801 0.000 2.547 189 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.271 189 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.271 189 G C -0.442 174.282 174.900 -0.294 0.000 1.209 189 G CA 0.146 44.776 45.100 -0.783 0.000 0.959 189 G HN 0.678 nan 8.290 nan 0.000 0.563 190 E N 1.811 121.961 120.200 -0.083 0.000 2.026 190 E HA 0.389 4.738 4.350 -0.001 0.000 0.253 190 E C -0.056 176.625 176.600 0.135 0.000 1.056 190 E CA -0.106 56.290 56.400 -0.007 0.000 0.927 190 E CB 0.354 30.061 29.700 0.012 0.000 1.172 190 E HN 0.418 nan 8.360 nan 0.000 0.445 191 E N 1.215 121.478 120.200 0.106 0.000 2.360 191 E HA -0.273 4.077 4.350 -0.001 0.000 0.238 191 E C 0.794 177.564 176.600 0.284 0.000 1.186 191 E CA 1.107 57.612 56.400 0.176 0.000 0.719 191 E CB -1.658 28.137 29.700 0.159 0.000 1.236 191 E HN 1.047 nan 8.360 nan 0.000 0.386 192 G N -1.657 107.302 108.800 0.266 0.000 2.175 192 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.244 192 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.244 192 G C -0.004 174.979 174.900 0.137 0.000 0.982 192 G CA 0.427 45.675 45.100 0.246 0.000 0.641 192 G HN 0.294 nan 8.290 nan 0.000 0.527 193 Y N -0.473 119.962 120.300 0.224 0.000 2.534 193 Y HA 0.786 5.335 4.550 -0.001 0.000 0.329 193 Y C 0.508 176.493 175.900 0.141 0.000 1.154 193 Y CA -0.807 57.400 58.100 0.178 0.000 1.192 193 Y CB 1.728 40.248 38.460 0.100 0.000 1.275 193 Y HN 0.267 nan 8.280 nan 0.000 0.491 194 I N 1.429 122.103 120.570 0.173 0.000 2.647 194 I HA 0.525 4.694 4.170 -0.001 0.000 0.295 194 I C -1.271 174.785 176.117 -0.102 0.000 1.078 194 I CA -0.931 60.254 61.300 -0.190 0.000 1.048 194 I CB 1.489 39.031 38.000 -0.765 0.000 1.239 194 I HN 0.608 nan 8.210 nan 0.000 0.421 195 R N 7.740 128.166 120.500 -0.124 0.000 2.255 195 R HA 0.576 4.916 4.340 -0.001 0.000 0.326 195 R C -0.661 175.592 176.300 -0.079 0.000 0.986 195 R CA -0.603 55.462 56.100 -0.057 0.000 0.847 195 R CB 1.425 31.568 30.300 -0.262 0.000 1.111 195 R HN 0.600 nan 8.270 nan 0.000 0.452 196 I N -0.721 119.898 120.570 0.082 0.000 2.562 196 I HA 0.657 4.826 4.170 -0.001 0.000 0.301 196 I C 0.137 176.412 176.117 0.263 0.000 1.003 196 I CA -1.129 60.249 61.300 0.130 0.000 1.127 196 I CB 1.921 40.019 38.000 0.163 0.000 1.304 196 I HN 0.535 nan 8.210 nan 0.000 0.446 197 A N 4.625 127.567 122.820 0.205 0.000 2.483 197 A HA 0.215 4.534 4.320 -0.001 0.000 0.238 197 A C -0.023 177.686 177.584 0.207 0.000 1.070 197 A CA -0.103 52.046 52.037 0.188 0.000 0.770 197 A CB 0.257 19.338 19.000 0.134 0.000 1.008 197 A HN 0.855 nan 8.150 nan 0.000 0.497 198 K N 0.827 121.259 120.400 0.052 0.000 2.323 198 K HA 0.537 4.856 4.320 -0.001 0.000 0.259 198 K C 0.585 177.153 176.600 -0.053 0.000 0.947 198 K CA 0.211 56.424 56.287 -0.123 0.000 0.819 198 K CB 0.874 32.979 32.500 -0.658 0.000 1.109 198 K HN 1.466 nan 8.250 nan 0.000 0.429 199 G N 1.817 110.646 108.800 0.049 0.000 2.296 199 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.188 199 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.188 199 G C 0.208 175.155 174.900 0.078 0.000 1.000 199 G CA 0.236 45.360 45.100 0.040 0.000 0.672 199 G HN 0.737 nan 8.290 nan 0.000 0.483 200 S N -0.024 115.743 115.700 0.112 0.000 2.754 200 S HA 0.392 4.861 4.470 -0.001 0.000 0.247 200 S C 0.626 175.298 174.600 0.120 0.000 1.031 200 S CA 0.779 59.040 58.200 0.101 0.000 1.014 200 S CB 0.144 63.398 63.200 0.091 0.000 0.918 200 S HN 1.183 nan 8.310 nan 0.000 0.519 201 N N 2.709 121.498 118.700 0.149 0.000 2.716 201 N HA -0.172 4.567 4.740 -0.001 0.000 0.250 201 N C -0.603 174.991 175.510 0.141 0.000 1.033 201 N CA 0.553 53.687 53.050 0.140 0.000 0.727 201 N CB -1.203 37.341 38.487 0.095 0.000 0.950 201 N HN 0.618 nan 8.380 nan 0.000 0.541 202 Q N -0.370 119.540 119.800 0.183 0.000 2.283 202 Q HA 0.028 4.368 4.340 -0.001 0.000 0.301 202 Q C 1.227 177.338 176.000 0.184 0.000 1.063 202 Q CA 1.084 57.001 55.803 0.189 0.000 0.952 202 Q CB 0.009 28.884 28.738 0.228 0.000 1.166 202 Q HN 0.610 nan 8.270 nan 0.000 0.381 203 c N 0.974 119.677 118.600 0.172 0.000 4.326 203 c HA -0.225 4.344 4.570 -0.001 0.000 0.284 203 c C 1.055 175.184 174.090 0.065 0.000 1.419 203 c CA 0.317 56.733 56.329 0.145 0.000 1.920 203 c CB -2.857 39.808 42.510 0.258 0.000 1.306 203 c HN 1.017 nan 8.230 nan 0.000 0.786 204 L N -2.855 118.405 121.223 0.062 0.000 3.865 204 L HA -0.253 4.086 4.340 -0.001 0.000 0.408 204 L C 1.389 178.262 176.870 0.006 0.000 1.209 204 L CA 0.607 55.465 54.840 0.030 0.000 0.940 204 L CB -1.785 40.279 42.059 0.007 0.000 1.971 204 L HN 0.528 nan 8.230 nan 0.000 0.899 205 V N 1.077 121.000 119.914 0.014 0.000 2.720 205 V HA -0.233 3.887 4.120 -0.001 0.000 0.256 205 V C 2.396 178.430 176.094 -0.100 0.000 1.082 205 V CA 2.570 64.830 62.300 -0.067 0.000 1.101 205 V CB -0.226 31.523 31.823 -0.123 0.000 0.693 205 V HN 0.738 nan 8.190 nan 0.000 0.479 206 K N -0.397 119.986 120.400 -0.028 0.000 2.426 206 K HA -0.069 4.250 4.320 -0.001 0.000 0.193 206 K C 1.819 178.401 176.600 -0.029 0.000 1.028 206 K CA 1.269 57.543 56.287 -0.022 0.000 1.047 206 K CB -0.074 32.451 32.500 0.042 0.000 0.821 206 K HN 0.582 nan 8.250 nan 0.000 0.513 207 E N 1.493 121.676 120.200 -0.029 0.000 2.158 207 E HA -0.105 4.245 4.350 -0.001 0.000 0.191 207 E C 0.025 176.607 176.600 -0.031 0.000 0.982 207 E CA 0.638 57.025 56.400 -0.022 0.000 0.823 207 E CB 0.422 30.112 29.700 -0.017 0.000 0.766 207 E HN 0.394 nan 8.360 nan 0.000 0.468 208 E N 0.088 120.261 120.200 -0.045 0.000 3.626 208 E HA 0.349 4.699 4.350 -0.001 0.000 0.245 208 E C -1.716 174.854 176.600 -0.051 0.000 1.236 208 E CA -0.369 56.007 56.400 -0.039 0.000 1.072 208 E CB 1.033 30.712 29.700 -0.036 0.000 1.309 208 E HN 0.220 nan 8.360 nan 0.000 0.400 209 A N 1.592 124.372 122.820 -0.068 0.000 2.292 209 A HA 0.778 5.097 4.320 -0.001 0.000 0.319 209 A C -0.271 177.256 177.584 -0.096 0.000 1.206 209 A CA -0.267 51.711 52.037 -0.098 0.000 0.835 209 A CB 1.066 19.981 19.000 -0.142 0.000 1.164 209 A HN 0.431 nan 8.150 nan 0.000 0.505 210 S N 0.682 116.344 115.700 -0.063 0.000 2.615 210 S HA 0.839 5.308 4.470 -0.001 0.000 0.269 210 S C -0.685 173.872 174.600 -0.073 0.000 1.161 210 S CA -0.259 57.916 58.200 -0.042 0.000 0.817 210 S CB 1.450 64.761 63.200 0.185 0.000 1.131 210 S HN 1.694 nan 8.310 nan 0.000 0.467 211 S N -0.175 115.397 115.700 -0.214 0.000 2.536 211 S HA 0.742 5.211 4.470 -0.001 0.000 0.271 211 S C -0.234 174.050 174.600 -0.527 0.000 1.134 211 S CA -0.182 57.848 58.200 -0.283 0.000 0.897 211 S CB 1.219 64.355 63.200 -0.108 0.000 1.094 211 S HN 1.737 nan 8.310 nan 0.000 0.473 212 A N 2.459 124.810 122.820 -0.781 0.000 2.448 212 A HA 0.568 4.888 4.320 -0.001 0.000 0.239 212 A C -0.341 177.165 177.584 -0.130 0.000 1.080 212 A CA -0.127 51.590 52.037 -0.535 0.000 0.779 212 A CB 0.063 18.846 19.000 -0.362 0.000 1.026 212 A HN 0.939 nan 8.150 nan 0.000 0.499 213 V N 2.055 121.938 119.914 -0.053 0.000 2.448 213 V HA 0.397 4.516 4.120 -0.001 0.000 0.295 213 V C -0.270 175.858 176.094 0.056 0.000 1.025 213 V CA -0.536 61.784 62.300 0.033 0.000 0.859 213 V CB 1.519 33.361 31.823 0.031 0.000 0.988 213 V HN 0.628 nan 8.190 nan 0.000 0.431 214 V N 4.479 124.446 119.914 0.087 0.000 2.394 214 V HA 0.899 5.018 4.120 -0.001 0.000 0.282 214 V C 0.747 176.897 176.094 0.094 0.000 1.031 214 V CA 0.642 63.026 62.300 0.139 0.000 0.881 214 V CB 0.745 32.697 31.823 0.215 0.000 0.982 214 V HN 1.360 nan 8.190 nan 0.000 0.451 215 G N 0.000 108.861 108.800 0.102 0.000 5.446 215 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 215 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 215 G CA 0.000 45.140 45.100 0.066 0.000 0.502 215 G HN 0.000 nan 8.290 nan 0.000 0.925