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 1wse_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLKQVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYT RTTNNRMALM DATA SEQUENCE AAIVALEALK EHCEVILSTD SQYVRQGITQ WIHNWKARGW KTADKKPVKN DATA SEQUENCE VDLWQRLDAA LGQHQIKWEW VKGHAGHPEN ERCDELARAA AMNPTLEDTG DATA SEQUENCE YQVEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 L N 3.089 124.327 121.223 0.026 0.000 2.456 2 L HA 0.268 4.607 4.340 -0.000 0.000 0.272 2 L C 0.308 177.199 176.870 0.035 0.000 1.189 2 L CA -0.258 54.603 54.840 0.034 0.000 0.846 2 L CB 0.441 42.521 42.059 0.035 0.000 1.111 2 L HN 0.602 nan 8.230 nan 0.000 0.475 3 K N 2.867 123.285 120.400 0.029 0.000 2.448 3 K HA 0.035 4.355 4.320 -0.000 0.000 0.278 3 K C -0.202 176.419 176.600 0.035 0.000 1.009 3 K CA 0.040 56.353 56.287 0.043 0.000 0.995 3 K CB 0.498 32.960 32.500 -0.063 0.000 0.917 3 K HN 0.491 nan 8.250 nan 0.000 0.481 4 Q N 2.520 122.376 119.800 0.093 0.000 2.257 4 Q HA 0.334 4.674 4.340 -0.000 0.000 0.255 4 Q C -1.310 174.741 176.000 0.085 0.000 0.920 4 Q CA -0.623 55.209 55.803 0.049 0.000 0.927 4 Q CB 1.397 30.158 28.738 0.038 0.000 1.229 4 Q HN 0.316 nan 8.270 nan 0.000 0.433 5 V N 3.357 123.263 119.914 -0.013 0.000 2.789 5 V HA 0.366 4.486 4.120 -0.000 0.000 0.311 5 V C -0.940 175.094 176.094 -0.100 0.000 1.073 5 V CA -0.804 61.488 62.300 -0.014 0.000 0.921 5 V CB 2.250 34.016 31.823 -0.095 0.000 1.009 5 V HN 0.808 nan 8.190 nan 0.000 0.426 6 E N 3.801 123.958 120.200 -0.072 0.000 2.151 6 E HA 0.628 4.978 4.350 -0.000 0.000 0.275 6 E C -1.274 175.174 176.600 -0.255 0.000 0.936 6 E CA -0.427 55.846 56.400 -0.211 0.000 0.777 6 E CB 2.417 32.059 29.700 -0.096 0.000 1.108 6 E HN 0.475 nan 8.360 nan 0.000 0.401 7 I N 3.459 123.743 120.570 -0.478 0.000 2.465 7 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 7 I C -1.036 174.724 176.117 -0.596 0.000 1.014 7 I CA -0.739 60.349 61.300 -0.353 0.000 1.093 7 I CB 1.105 38.943 38.000 -0.270 0.000 1.267 7 I HN 0.396 nan 8.210 nan 0.000 0.431 8 F N 3.302 123.246 119.950 -0.010 0.000 2.482 8 F HA 0.608 5.135 4.527 -0.000 0.000 0.331 8 F C 0.349 176.187 175.800 0.062 0.000 1.115 8 F CA -0.579 57.433 58.000 0.021 0.000 0.955 8 F CB 2.314 41.337 39.000 0.039 0.000 1.136 8 F HN 0.329 nan 8.300 nan 0.000 0.452 9 T N -0.803 113.884 114.554 0.222 0.000 2.916 9 T HA 0.694 5.044 4.350 -0.000 0.000 0.305 9 T C -1.757 173.068 174.700 0.208 0.000 1.119 9 T CA -0.684 61.531 62.100 0.193 0.000 1.008 9 T CB 2.516 71.461 68.868 0.129 0.000 1.129 9 T HN 0.476 nan 8.240 nan 0.000 0.480 10 D N -0.398 120.122 120.400 0.201 0.000 2.736 10 D HA 0.637 5.276 4.640 -0.000 0.000 0.223 10 D C -0.568 175.841 176.300 0.181 0.000 1.231 10 D CA -0.109 54.001 54.000 0.183 0.000 0.818 10 D CB 2.165 43.065 40.800 0.166 0.000 1.587 10 D HN 1.025 nan 8.370 nan 0.000 0.463 11 G N 0.150 109.042 108.800 0.153 0.000 2.482 11 G HA2 0.575 4.535 3.960 -0.000 0.000 0.317 11 G HA3 0.575 4.535 3.960 -0.000 0.000 0.317 11 G C -1.245 173.717 174.900 0.104 0.000 1.241 11 G CA -0.546 44.638 45.100 0.140 0.000 0.967 11 G HN 0.305 nan 8.290 nan 0.000 0.482 12 S N -0.786 114.967 115.700 0.090 0.000 2.536 12 S HA 0.631 5.101 4.470 -0.000 0.000 0.271 12 S C -1.369 173.254 174.600 0.038 0.000 1.134 12 S CA -0.586 57.649 58.200 0.058 0.000 0.897 12 S CB 1.385 64.619 63.200 0.056 0.000 1.094 12 S HN 1.170 nan 8.310 nan 0.000 0.473 13 C N 5.149 124.458 119.300 0.016 0.000 2.782 13 C HA 0.549 5.009 4.460 -0.000 0.000 0.328 13 C C 0.182 175.168 174.990 -0.007 0.000 1.145 13 C CA -0.617 58.398 59.018 -0.004 0.000 1.358 13 C CB 0.585 28.305 27.740 -0.033 0.000 1.841 13 C HN 0.990 nan 8.230 nan 0.000 0.477 14 L N 4.573 125.790 121.223 -0.010 0.000 2.653 14 L HA 0.481 4.821 4.340 -0.000 0.000 0.232 14 L C 1.101 177.962 176.870 -0.014 0.000 1.169 14 L CA 0.746 55.581 54.840 -0.008 0.000 0.951 14 L CB -0.541 41.515 42.059 -0.005 0.000 1.181 14 L HN 0.911 nan 8.230 nan 0.000 0.460 15 G N -0.498 108.286 108.800 -0.026 0.000 2.430 15 G HA2 0.251 4.211 3.960 -0.000 0.000 0.300 15 G HA3 0.251 4.211 3.960 -0.000 0.000 0.300 15 G C -1.869 173.002 174.900 -0.047 0.000 1.330 15 G CA -0.572 44.511 45.100 -0.029 0.000 0.813 15 G HN -0.066 nan 8.290 nan 0.000 0.487 16 N N 1.016 119.693 118.700 -0.039 0.000 2.710 16 N HA 0.441 5.181 4.740 -0.000 0.000 0.244 16 N C -2.058 173.442 175.510 -0.016 0.000 1.321 16 N CA -0.875 52.147 53.050 -0.046 0.000 0.758 16 N CB 1.382 39.854 38.487 -0.026 0.000 1.284 16 N HN 0.579 nan 8.380 nan 0.000 0.530 17 P HA 0.752 nan 4.420 nan 0.000 0.277 17 P C 0.036 177.271 177.300 -0.109 0.000 1.271 17 P CA -0.231 62.773 63.100 -0.160 0.000 0.795 17 P CB 1.274 32.821 31.700 -0.255 0.000 1.101 18 G N -1.200 107.513 108.800 -0.145 0.000 2.313 18 G HA2 0.352 4.312 3.960 -0.000 0.000 0.296 18 G HA3 0.352 4.312 3.960 -0.000 0.000 0.296 18 G C -3.444 171.418 174.900 -0.063 0.000 1.356 18 G CA -0.893 44.163 45.100 -0.074 0.000 0.833 18 G HN 0.294 nan 8.290 nan 0.000 0.552 19 P HA 0.429 nan 4.420 nan 0.000 0.263 19 P C 0.378 177.680 177.300 0.004 0.000 1.195 19 P CA 0.805 63.904 63.100 -0.001 0.000 0.762 19 P CB 1.221 32.920 31.700 -0.001 0.000 0.799 20 G N 1.438 110.261 108.800 0.039 0.000 2.766 20 G HA2 0.771 4.730 3.960 -0.000 0.000 0.288 20 G HA3 0.771 4.730 3.960 -0.000 0.000 0.288 20 G C -1.218 173.749 174.900 0.112 0.000 1.408 20 G CA -0.846 44.285 45.100 0.052 0.000 0.852 20 G HN 0.628 nan 8.290 nan 0.000 0.487 21 G N -1.587 107.278 108.800 0.108 0.000 2.673 21 G HA2 0.687 4.647 3.960 -0.000 0.000 0.292 21 G HA3 0.687 4.647 3.960 -0.000 0.000 0.292 21 G C -1.552 173.432 174.900 0.140 0.000 1.450 21 G CA -0.486 44.673 45.100 0.098 0.000 0.837 21 G HN 1.334 nan 8.290 nan 0.000 0.505 22 Y N -0.892 119.494 120.300 0.142 0.000 2.549 22 Y HA 0.884 5.434 4.550 -0.000 0.000 0.339 22 Y C 0.181 176.152 175.900 0.118 0.000 1.053 22 Y CA -1.695 56.474 58.100 0.115 0.000 1.105 22 Y CB 2.117 40.643 38.460 0.111 0.000 1.258 22 Y HN 0.883 nan 8.280 nan 0.000 0.478 23 G N 0.309 109.328 108.800 0.365 0.000 2.701 23 G HA2 0.754 4.714 3.960 -0.000 0.000 0.300 23 G HA3 0.754 4.714 3.960 -0.000 0.000 0.300 23 G C -1.993 173.096 174.900 0.315 0.000 1.410 23 G CA -0.553 44.713 45.100 0.277 0.000 1.014 23 G HN 1.170 nan 8.290 nan 0.000 0.509 24 A N 1.349 124.371 122.820 0.337 0.000 2.572 24 A HA 0.885 5.204 4.320 -0.000 0.000 0.295 24 A C -1.304 176.486 177.584 0.343 0.000 1.072 24 A CA -0.617 51.606 52.037 0.309 0.000 0.691 24 A CB 1.396 20.547 19.000 0.253 0.000 1.291 24 A HN 0.782 nan 8.150 nan 0.000 0.404 25 I N 1.245 122.010 120.570 0.326 0.000 2.534 25 I HA 0.404 4.574 4.170 -0.000 0.000 0.288 25 I C -1.096 175.215 176.117 0.324 0.000 1.077 25 I CA -0.385 61.109 61.300 0.323 0.000 1.051 25 I CB 2.049 40.210 38.000 0.269 0.000 1.234 25 I HN 0.616 nan 8.210 nan 0.000 0.425 26 L N 6.542 127.946 121.223 0.302 0.000 2.298 26 L HA 0.560 4.900 4.340 -0.000 0.000 0.284 26 L C -0.657 176.335 176.870 0.204 0.000 1.013 26 L CA -0.421 54.550 54.840 0.219 0.000 0.824 26 L CB 0.815 43.026 42.059 0.254 0.000 1.221 26 L HN 0.595 nan 8.230 nan 0.000 0.418 27 R N 4.494 125.109 120.500 0.191 0.000 2.445 27 R HA 0.331 4.671 4.340 -0.000 0.000 0.308 27 R C -1.972 174.454 176.300 0.210 0.000 0.961 27 R CA -0.570 55.646 56.100 0.193 0.000 0.862 27 R CB 1.877 32.315 30.300 0.230 0.000 1.144 27 R HN 0.706 nan 8.270 nan 0.000 0.447 28 Y N 3.605 123.931 120.300 0.044 0.000 2.317 28 Y HA 0.221 4.771 4.550 -0.000 0.000 0.325 28 Y C -0.361 175.554 175.900 0.024 0.000 1.066 28 Y CA -0.615 57.498 58.100 0.023 0.000 1.203 28 Y CB 0.893 39.363 38.460 0.016 0.000 1.127 28 Y HN 0.734 nan 8.280 nan 0.000 0.451 29 R N 4.654 124.929 120.500 -0.374 0.000 3.205 29 R HA -0.247 4.092 4.340 -0.000 0.000 0.249 29 R C 1.004 177.198 176.300 -0.176 0.000 0.937 29 R CA 1.094 56.974 56.100 -0.367 0.000 0.641 29 R CB -1.820 28.099 30.300 -0.635 0.000 1.114 29 R HN 1.409 nan 8.270 nan 0.000 0.451 30 G N -0.364 108.393 108.800 -0.071 0.000 2.458 30 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.237 30 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.237 30 G C 0.394 175.293 174.900 -0.002 0.000 1.113 30 G CA 0.679 45.763 45.100 -0.027 0.000 0.655 30 G HN 0.459 nan 8.290 nan 0.000 0.513 31 R N 1.851 122.347 120.500 -0.008 0.000 2.582 31 R HA 0.535 4.875 4.340 -0.000 0.000 0.271 31 R C 0.388 176.732 176.300 0.072 0.000 1.078 31 R CA 0.573 56.690 56.100 0.029 0.000 1.127 31 R CB 0.527 30.848 30.300 0.035 0.000 1.038 31 R HN 0.736 nan 8.270 nan 0.000 0.500 32 E N 1.336 121.575 120.200 0.065 0.000 2.356 32 E HA 0.399 4.748 4.350 -0.000 0.000 0.275 32 E C -1.387 175.247 176.600 0.057 0.000 0.904 32 E CA -1.108 55.345 56.400 0.088 0.000 0.757 32 E CB 2.090 31.842 29.700 0.086 0.000 1.232 32 E HN 0.271 nan 8.360 nan 0.000 0.442 33 K N 1.207 121.652 120.400 0.075 0.000 2.259 33 K HA 0.471 4.790 4.320 -0.000 0.000 0.252 33 K C -0.945 175.614 176.600 -0.068 0.000 0.936 33 K CA -0.793 55.472 56.287 -0.037 0.000 0.810 33 K CB 2.352 34.834 32.500 -0.029 0.000 1.143 33 K HN 0.503 nan 8.250 nan 0.000 0.427 34 T N 1.725 116.122 114.554 -0.262 0.000 2.925 34 T HA 0.629 4.979 4.350 -0.000 0.000 0.285 34 T C -0.955 173.432 174.700 -0.523 0.000 1.021 34 T CA -0.512 61.481 62.100 -0.178 0.000 1.042 34 T CB 0.435 69.250 68.868 -0.088 0.000 1.037 34 T HN 0.282 nan 8.240 nan 0.000 0.481 35 F N 0.456 120.469 119.950 0.104 0.000 2.596 35 F HA 0.653 5.180 4.527 -0.000 0.000 0.311 35 F C 0.200 176.094 175.800 0.156 0.000 1.116 35 F CA -0.702 57.389 58.000 0.152 0.000 0.957 35 F CB 2.429 41.557 39.000 0.213 0.000 1.250 35 F HN 0.498 nan 8.300 nan 0.000 0.444 36 S N 1.430 117.243 115.700 0.189 0.000 2.543 36 S HA 0.905 5.375 4.470 -0.000 0.000 0.274 36 S C -1.774 172.580 174.600 -0.410 0.000 1.149 36 S CA -0.397 57.697 58.200 -0.176 0.000 0.866 36 S CB 1.728 64.873 63.200 -0.093 0.000 1.111 36 S HN 1.159 nan 8.310 nan 0.000 0.457 37 A N 1.522 123.849 122.820 -0.822 0.000 2.582 37 A HA 0.777 5.097 4.320 -0.000 0.000 0.297 37 A C -0.413 176.895 177.584 -0.460 0.000 1.059 37 A CA -0.148 51.555 52.037 -0.557 0.000 0.705 37 A CB 0.986 19.752 19.000 -0.390 0.000 1.279 37 A HN 1.205 nan 8.150 nan 0.000 0.404 38 G N 0.141 108.723 108.800 -0.363 0.000 2.416 38 G HA2 0.640 4.600 3.960 -0.000 0.000 0.329 38 G HA3 0.640 4.600 3.960 -0.000 0.000 0.329 38 G C -1.405 173.268 174.900 -0.379 0.000 1.173 38 G CA -0.397 44.577 45.100 -0.211 0.000 0.929 38 G HN 0.525 nan 8.290 nan 0.000 0.475 39 Y N -0.034 120.250 120.300 -0.027 0.000 2.485 39 Y HA 0.363 4.913 4.550 -0.000 0.000 0.345 39 Y C 1.783 177.670 175.900 -0.021 0.000 0.998 39 Y CA -0.456 57.639 58.100 -0.008 0.000 1.059 39 Y CB 2.345 40.812 38.460 0.011 0.000 1.234 39 Y HN 0.673 nan 8.280 nan 0.000 0.461 40 T N -1.280 113.342 114.554 0.112 0.000 2.777 40 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 40 T C 0.837 175.564 174.700 0.045 0.000 1.040 40 T CA 1.037 63.172 62.100 0.058 0.000 1.141 40 T CB -0.028 68.866 68.868 0.044 0.000 0.868 40 T HN 0.369 nan 8.240 nan 0.000 0.444 41 R N 0.863 121.395 120.500 0.053 0.000 2.472 41 R HA 0.612 4.952 4.340 -0.000 0.000 0.294 41 R C -0.870 175.326 176.300 -0.173 0.000 1.243 41 R CA -0.140 55.944 56.100 -0.027 0.000 1.023 41 R CB 1.271 31.603 30.300 0.052 0.000 1.157 41 R HN 0.303 nan 8.270 nan 0.000 0.530 42 T N 0.403 114.788 114.554 -0.282 0.000 2.647 42 T HA 0.628 4.978 4.350 -0.000 0.000 0.295 42 T C -1.138 173.294 174.700 -0.447 0.000 1.126 42 T CA -0.171 61.663 62.100 -0.444 0.000 1.040 42 T CB 1.229 69.968 68.868 -0.215 0.000 1.472 42 T HN 0.530 nan 8.240 nan 0.000 0.500 43 T N -0.301 114.038 114.554 -0.357 0.000 2.924 43 T HA 0.415 4.765 4.350 -0.000 0.000 0.291 43 T C 0.901 175.515 174.700 -0.143 0.000 1.045 43 T CA -0.565 61.394 62.100 -0.235 0.000 1.015 43 T CB 1.578 70.324 68.868 -0.204 0.000 1.103 43 T HN 0.532 nan 8.240 nan 0.000 0.496 44 N N 1.478 120.116 118.700 -0.103 0.000 2.104 44 N HA -0.155 4.585 4.740 -0.000 0.000 0.190 44 N C 1.487 176.958 175.510 -0.065 0.000 1.024 44 N CA 2.212 55.228 53.050 -0.056 0.000 0.853 44 N CB -0.599 37.869 38.487 -0.033 0.000 1.008 44 N HN 0.720 nan 8.380 nan 0.000 0.424 45 N N -0.397 118.207 118.700 -0.161 0.000 2.025 45 N HA -0.123 4.617 4.740 -0.000 0.000 0.194 45 N C 1.752 177.201 175.510 -0.102 0.000 1.044 45 N CA 1.184 54.076 53.050 -0.264 0.000 0.851 45 N CB -0.112 37.889 38.487 -0.811 0.000 1.036 45 N HN 0.248 nan 8.380 nan 0.000 0.422 46 R N 0.230 120.655 120.500 -0.124 0.000 2.091 46 R HA -0.076 4.263 4.340 -0.000 0.000 0.238 46 R C 2.163 178.399 176.300 -0.106 0.000 1.136 46 R CA 1.192 57.227 56.100 -0.108 0.000 0.959 46 R CB -0.169 30.061 30.300 -0.117 0.000 0.856 46 R HN 0.285 nan 8.270 nan 0.000 0.437 47 M N 0.017 119.579 119.600 -0.064 0.000 2.117 47 M HA -0.080 4.400 4.480 -0.000 0.000 0.262 47 M C 2.466 178.794 176.300 0.047 0.000 1.065 47 M CA 1.542 56.856 55.300 0.023 0.000 1.114 47 M CB -1.045 31.603 32.600 0.080 0.000 1.361 47 M HN 0.203 nan 8.290 nan 0.000 0.408 48 A N 0.440 123.289 122.820 0.048 0.000 1.908 48 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 48 A C 2.330 179.927 177.584 0.022 0.000 1.181 48 A CA 1.493 53.582 52.037 0.085 0.000 0.627 48 A CB -0.960 18.129 19.000 0.148 0.000 0.818 48 A HN 0.474 nan 8.150 nan 0.000 0.445 49 L N -2.092 119.095 121.223 -0.061 0.000 2.027 49 L HA -0.190 4.150 4.340 -0.000 0.000 0.206 49 L C 2.757 179.511 176.870 -0.194 0.000 1.074 49 L CA 1.635 56.362 54.840 -0.188 0.000 0.745 49 L CB -0.441 41.396 42.059 -0.369 0.000 0.898 49 L HN 0.406 nan 8.230 nan 0.000 0.433 50 M N 0.077 119.542 119.600 -0.225 0.000 2.082 50 M HA -0.223 4.256 4.480 -0.000 0.000 0.258 50 M C 2.326 178.299 176.300 -0.545 0.000 1.069 50 M CA 2.111 57.182 55.300 -0.382 0.000 1.102 50 M CB -0.561 31.801 32.600 -0.396 0.000 1.336 50 M HN 0.254 nan 8.290 nan 0.000 0.404 51 A N -0.403 122.199 122.820 -0.364 0.000 1.859 51 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 51 A C 2.385 179.867 177.584 -0.170 0.000 1.198 51 A CA 2.809 54.721 52.037 -0.208 0.000 0.629 51 A CB -1.638 17.410 19.000 0.078 0.000 0.830 51 A HN 0.637 nan 8.150 nan 0.000 0.446 52 A N -0.395 122.372 122.820 -0.089 0.000 1.883 52 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 52 A C 2.181 179.688 177.584 -0.128 0.000 1.186 52 A CA 1.718 53.721 52.037 -0.057 0.000 0.624 52 A CB -0.686 18.353 19.000 0.065 0.000 0.822 52 A HN 0.535 nan 8.150 nan 0.000 0.444 53 I N -0.659 119.814 120.570 -0.162 0.000 2.142 53 I HA -0.237 3.933 4.170 -0.000 0.000 0.240 53 I C 2.421 178.403 176.117 -0.225 0.000 1.078 53 I CA 1.383 62.583 61.300 -0.167 0.000 1.343 53 I CB -0.435 37.456 38.000 -0.180 0.000 1.046 53 I HN 0.173 nan 8.210 nan 0.000 0.405 54 V N 1.085 120.804 119.914 -0.324 0.000 2.255 54 V HA -0.356 3.764 4.120 -0.000 0.000 0.247 54 V C 2.708 178.491 176.094 -0.518 0.000 1.051 54 V CA 2.212 64.293 62.300 -0.365 0.000 1.018 54 V CB -1.125 30.462 31.823 -0.393 0.000 0.641 54 V HN 0.533 nan 8.190 nan 0.000 0.445 55 A N -0.492 122.018 122.820 -0.517 0.000 1.883 55 A HA -0.180 4.139 4.320 -0.000 0.000 0.217 55 A C 2.232 179.569 177.584 -0.411 0.000 1.186 55 A CA 1.977 53.652 52.037 -0.603 0.000 0.624 55 A CB -0.586 18.234 19.000 -0.301 0.000 0.822 55 A HN 0.502 nan 8.150 nan 0.000 0.444 56 L N -0.682 120.373 121.223 -0.281 0.000 2.017 56 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 56 L C 2.504 179.309 176.870 -0.109 0.000 1.073 56 L CA 1.744 56.464 54.840 -0.201 0.000 0.745 56 L CB -0.593 41.402 42.059 -0.107 0.000 0.894 56 L HN 0.473 nan 8.230 nan 0.000 0.432 57 E N -0.104 120.023 120.200 -0.121 0.000 2.338 57 E HA -0.153 4.197 4.350 -0.000 0.000 0.197 57 E C 2.130 178.677 176.600 -0.089 0.000 1.007 57 E CA 0.726 57.082 56.400 -0.073 0.000 0.849 57 E CB -0.069 29.582 29.700 -0.081 0.000 0.774 57 E HN 0.497 nan 8.360 nan 0.000 0.506 58 A N 1.182 123.895 122.820 -0.179 0.000 2.014 58 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 58 A C 1.193 178.753 177.584 -0.040 0.000 1.163 58 A CA 0.279 52.249 52.037 -0.113 0.000 0.652 58 A CB -0.315 18.536 19.000 -0.249 0.000 0.808 58 A HN 0.103 nan 8.150 nan 0.000 0.449 59 L N 0.529 121.710 121.223 -0.071 0.000 2.499 59 L HA 0.056 4.396 4.340 -0.000 0.000 0.273 59 L C 0.697 177.564 176.870 -0.006 0.000 1.195 59 L CA -0.329 54.482 54.840 -0.048 0.000 0.882 59 L CB 0.370 42.372 42.059 -0.094 0.000 1.133 59 L HN 0.146 nan 8.230 nan 0.000 0.483 60 K N 3.007 123.387 120.400 -0.033 0.000 2.397 60 K HA 0.162 4.481 4.320 -0.000 0.000 0.202 60 K C -0.178 176.370 176.600 -0.088 0.000 1.022 60 K CA 0.155 56.413 56.287 -0.049 0.000 1.141 60 K CB 0.150 32.627 32.500 -0.039 0.000 0.857 60 K HN 0.765 nan 8.250 nan 0.000 0.514 61 E N -1.236 118.912 120.200 -0.087 0.000 2.388 61 E HA 0.229 4.579 4.350 -0.000 0.000 0.280 61 E C -1.328 175.223 176.600 -0.083 0.000 1.019 61 E CA -0.880 55.426 56.400 -0.157 0.000 0.806 61 E CB 0.378 30.024 29.700 -0.090 0.000 1.246 61 E HN 0.086 nan 8.360 nan 0.000 0.443 62 H N -0.226 118.863 119.070 0.033 0.000 3.094 62 H HA 0.199 4.755 4.556 -0.000 0.000 0.320 62 H C -0.357 175.052 175.328 0.134 0.000 1.000 62 H CA 0.547 56.641 56.048 0.078 0.000 1.413 62 H CB 0.318 30.071 29.762 -0.014 0.000 1.405 62 H HN 0.465 nan 8.280 nan 0.000 0.586 63 C N 1.880 121.396 119.300 0.360 0.000 3.259 63 C HA 0.350 4.810 4.460 -0.000 0.000 0.328 63 C C -0.004 175.022 174.990 0.060 0.000 1.425 63 C CA -0.912 58.164 59.018 0.097 0.000 1.465 63 C CB 1.970 29.662 27.740 -0.079 0.000 1.890 63 C HN 0.826 nan 8.230 nan 0.000 0.450 64 E N 0.953 121.141 120.200 -0.020 0.000 2.113 64 E HA 0.560 4.910 4.350 -0.000 0.000 0.273 64 E C -1.608 174.918 176.600 -0.123 0.000 0.924 64 E CA -0.037 56.334 56.400 -0.049 0.000 0.764 64 E CB 1.068 30.746 29.700 -0.036 0.000 1.104 64 E HN 0.494 nan 8.360 nan 0.000 0.406 65 V N 6.123 125.923 119.914 -0.189 0.000 2.417 65 V HA 0.275 4.395 4.120 -0.000 0.000 0.291 65 V C 0.043 175.933 176.094 -0.340 0.000 1.024 65 V CA -0.861 61.268 62.300 -0.285 0.000 0.861 65 V CB 1.470 33.068 31.823 -0.376 0.000 0.985 65 V HN 0.642 nan 8.190 nan 0.000 0.436 66 I N 5.989 126.358 120.570 -0.335 0.000 2.269 66 I HA 0.303 4.473 4.170 -0.000 0.000 0.293 66 I C -0.063 175.753 176.117 -0.502 0.000 1.106 66 I CA -0.121 60.953 61.300 -0.377 0.000 1.248 66 I CB 0.682 38.495 38.000 -0.313 0.000 1.444 66 I HN 0.456 nan 8.210 nan 0.000 0.497 67 L N 5.071 125.943 121.223 -0.584 0.000 2.278 67 L HA 0.243 4.583 4.340 -0.000 0.000 0.287 67 L C 0.462 177.079 176.870 -0.422 0.000 1.072 67 L CA 0.021 54.503 54.840 -0.597 0.000 0.819 67 L CB 0.978 42.454 42.059 -0.971 0.000 1.176 67 L HN 0.569 nan 8.230 nan 0.000 0.435 68 S N 3.271 118.749 115.700 -0.370 0.000 2.474 68 S HA 0.573 5.042 4.470 -0.000 0.000 0.321 68 S C -0.468 174.174 174.600 0.070 0.000 1.080 68 S CA -0.369 57.722 58.200 -0.181 0.000 1.106 68 S CB 1.156 64.179 63.200 -0.294 0.000 0.984 68 S HN 0.682 nan 8.310 nan 0.000 0.464 69 T N 1.986 116.676 114.554 0.227 0.000 2.896 69 T HA 0.452 4.802 4.350 -0.000 0.000 0.297 69 T C -0.236 174.679 174.700 0.358 0.000 1.108 69 T CA -0.630 61.663 62.100 0.321 0.000 1.004 69 T CB 1.419 70.537 68.868 0.417 0.000 1.159 69 T HN 0.721 nan 8.240 nan 0.000 0.499 70 D N 0.941 121.514 120.400 0.289 0.000 2.441 70 D HA 0.102 4.742 4.640 -0.000 0.000 0.210 70 D C 0.720 177.145 176.300 0.209 0.000 1.102 70 D CA -0.165 53.986 54.000 0.251 0.000 0.840 70 D CB 0.087 41.008 40.800 0.203 0.000 0.990 70 D HN 0.357 nan 8.370 nan 0.000 0.505 71 S N 0.871 116.704 115.700 0.221 0.000 2.498 71 S HA -0.030 4.439 4.470 -0.000 0.000 0.281 71 S C 1.070 175.760 174.600 0.150 0.000 1.265 71 S CA -0.236 58.079 58.200 0.191 0.000 1.071 71 S CB 1.261 64.592 63.200 0.219 0.000 0.894 71 S HN 0.209 nan 8.310 nan 0.000 0.491 72 Q N 3.974 123.842 119.800 0.114 0.000 2.230 72 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 72 Q C 1.289 177.333 176.000 0.075 0.000 0.963 72 Q CA 1.199 57.020 55.803 0.030 0.000 0.866 72 Q CB -0.164 28.592 28.738 0.031 0.000 0.931 72 Q HN 1.003 nan 8.270 nan 0.000 0.452 73 Y N -0.098 120.243 120.300 0.069 0.000 2.181 73 Y HA -0.221 4.329 4.550 -0.000 0.000 0.288 73 Y C 1.838 177.882 175.900 0.240 0.000 1.146 73 Y CA 1.490 59.688 58.100 0.164 0.000 1.164 73 Y CB -0.265 38.313 38.460 0.196 0.000 0.982 73 Y HN -0.072 nan 8.280 nan 0.000 0.515 74 V N 1.038 121.076 119.914 0.207 0.000 2.307 74 V HA -0.279 3.841 4.120 -0.000 0.000 0.245 74 V C 2.538 178.611 176.094 -0.034 0.000 1.045 74 V CA 2.265 64.661 62.300 0.160 0.000 1.024 74 V CB -0.765 31.182 31.823 0.207 0.000 0.651 74 V HN 0.381 nan 8.190 nan 0.000 0.449 75 R N -0.014 120.332 120.500 -0.257 0.000 2.081 75 R HA -0.231 4.108 4.340 -0.000 0.000 0.235 75 R C 2.394 178.255 176.300 -0.732 0.000 1.131 75 R CA 2.106 57.650 56.100 -0.927 0.000 0.960 75 R CB -0.363 29.165 30.300 -1.286 0.000 0.856 75 R HN 0.599 nan 8.270 nan 0.000 0.436 76 Q N -0.556 118.954 119.800 -0.483 0.000 2.096 76 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 76 Q C 1.917 177.521 176.000 -0.660 0.000 0.982 76 Q CA 1.924 57.413 55.803 -0.525 0.000 0.850 76 Q CB -0.291 28.260 28.738 -0.311 0.000 0.901 76 Q HN 0.569 nan 8.270 nan 0.000 0.422 77 G N 0.883 109.435 108.800 -0.413 0.000 2.402 77 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 77 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 77 G C 1.393 175.962 174.900 -0.553 0.000 1.162 77 G CA 0.588 45.374 45.100 -0.523 0.000 0.777 77 G HN 0.263 nan 8.290 nan 0.000 0.539 78 I N 2.090 122.476 120.570 -0.306 0.000 2.133 78 I HA -0.116 4.054 4.170 -0.000 0.000 0.238 78 I C 2.986 178.888 176.117 -0.359 0.000 1.074 78 I CA 1.977 63.123 61.300 -0.257 0.000 1.342 78 I CB -1.575 36.187 38.000 -0.398 0.000 1.053 78 I HN 0.331 nan 8.210 nan 0.000 0.404 79 T N -2.073 112.201 114.554 -0.467 0.000 3.227 79 T HA 0.003 4.353 4.350 -0.000 0.000 0.257 79 T C 1.324 175.714 174.700 -0.517 0.000 1.162 79 T CA 0.729 62.579 62.100 -0.418 0.000 1.051 79 T CB 0.110 68.713 68.868 -0.442 0.000 0.953 79 T HN 0.448 nan 8.240 nan 0.000 0.535 80 Q N -1.530 117.846 119.800 -0.707 0.000 2.536 80 Q HA 0.258 4.598 4.340 -0.000 0.000 0.212 80 Q C 1.015 176.463 176.000 -0.919 0.000 0.743 80 Q CA -0.237 54.992 55.803 -0.956 0.000 0.929 80 Q CB 0.638 28.417 28.738 -1.598 0.000 1.313 80 Q HN 0.542 nan 8.270 nan 0.000 0.524 81 W N -0.218 120.593 121.300 -0.815 0.000 2.865 81 W HA 0.285 4.945 4.660 -0.000 0.000 0.300 81 W C 1.564 177.255 176.519 -1.380 0.000 1.096 81 W CA -0.450 56.138 57.345 -1.262 0.000 1.524 81 W CB 0.066 28.351 29.460 -1.959 0.000 0.991 81 W HN 0.116 nan 8.180 nan 0.000 0.571 82 I N 1.398 121.507 120.570 -0.769 0.000 2.143 82 I HA -0.373 3.797 4.170 -0.000 0.000 0.245 82 I C 2.341 178.366 176.117 -0.154 0.000 1.068 82 I CA 2.388 63.546 61.300 -0.236 0.000 1.326 82 I CB -1.071 36.947 38.000 0.030 0.000 1.028 82 I HN 0.074 nan 8.210 nan 0.000 0.412 83 H N 1.660 120.590 119.070 -0.232 0.000 2.253 83 H HA -0.146 4.410 4.556 -0.000 0.000 0.296 83 H C 1.969 177.166 175.328 -0.219 0.000 1.074 83 H CA 2.430 58.376 56.048 -0.170 0.000 1.263 83 H CB -0.163 29.514 29.762 -0.142 0.000 1.363 83 H HN 0.339 nan 8.280 nan 0.000 0.489 84 N N -0.171 118.411 118.700 -0.195 0.000 2.272 84 N HA -0.188 4.552 4.740 -0.000 0.000 0.185 84 N C 1.657 177.017 175.510 -0.250 0.000 1.014 84 N CA 1.036 53.958 53.050 -0.214 0.000 0.870 84 N CB -0.334 38.062 38.487 -0.152 0.000 0.975 84 N HN 0.509 nan 8.380 nan 0.000 0.433 85 W N 1.886 122.926 121.300 -0.432 0.000 2.354 85 W HA -0.003 4.657 4.660 -0.000 0.000 0.315 85 W C 2.382 178.222 176.519 -1.133 0.000 1.206 85 W CA 0.442 57.372 57.345 -0.693 0.000 1.290 85 W CB -0.971 28.032 29.460 -0.761 0.000 1.152 85 W HN 0.114 nan 8.180 nan 0.000 0.489 86 K N 0.240 120.041 120.400 -0.998 0.000 2.152 86 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 86 K C 1.990 178.305 176.600 -0.475 0.000 1.048 86 K CA 1.676 57.424 56.287 -0.899 0.000 0.933 86 K CB -0.211 32.061 32.500 -0.380 0.000 0.721 86 K HN -0.018 nan 8.250 nan 0.000 0.447 87 A N 0.395 122.970 122.820 -0.408 0.000 2.123 87 A HA 0.027 4.347 4.320 -0.000 0.000 0.214 87 A C 1.590 179.067 177.584 -0.178 0.000 1.152 87 A CA 0.542 52.423 52.037 -0.261 0.000 0.728 87 A CB 0.015 18.852 19.000 -0.272 0.000 0.814 87 A HN 0.186 nan 8.150 nan 0.000 0.464 88 R N -0.851 119.531 120.500 -0.197 0.000 2.609 88 R HA 0.248 4.588 4.340 -0.000 0.000 0.326 88 R C 0.813 177.063 176.300 -0.084 0.000 1.090 88 R CA 0.424 56.459 56.100 -0.107 0.000 1.072 88 R CB -0.114 30.149 30.300 -0.062 0.000 1.330 88 R HN 0.555 nan 8.270 nan 0.000 0.572 89 G N 0.872 109.607 108.800 -0.108 0.000 2.249 89 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.273 89 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.273 89 G C -0.249 174.740 174.900 0.149 0.000 1.036 89 G CA 0.345 45.466 45.100 0.036 0.000 0.824 89 G HN 0.637 nan 8.290 nan 0.000 0.504 90 W N -2.027 119.279 121.300 0.010 0.000 5.271 90 W HA -0.207 4.453 4.660 -0.000 0.000 0.364 90 W C 0.933 177.380 176.519 -0.119 0.000 1.342 90 W CA 1.258 58.562 57.345 -0.067 0.000 0.899 90 W CB -1.653 27.764 29.460 -0.071 0.000 2.450 90 W HN 0.570 nan 8.180 nan 0.000 1.508 91 K N -0.566 119.856 120.400 0.038 0.000 2.350 91 K HA 0.634 4.954 4.320 -0.000 0.000 0.241 91 K C 0.892 177.486 176.600 -0.009 0.000 0.994 91 K CA -0.364 55.927 56.287 0.007 0.000 0.839 91 K CB 1.718 34.228 32.500 0.017 0.000 1.244 91 K HN -0.081 nan 8.250 nan 0.000 0.443 92 T N -2.187 112.352 114.554 -0.025 0.000 2.793 92 T HA 0.257 4.607 4.350 -0.000 0.000 0.299 92 T C 1.351 176.039 174.700 -0.020 0.000 1.038 92 T CA -0.136 61.949 62.100 -0.025 0.000 0.948 92 T CB 0.817 69.657 68.868 -0.046 0.000 1.231 92 T HN 0.551 nan 8.240 nan 0.000 0.538 93 A N 0.734 123.536 122.820 -0.030 0.000 2.019 93 A HA -0.005 4.315 4.320 -0.000 0.000 0.219 93 A C 1.614 179.186 177.584 -0.021 0.000 1.164 93 A CA 1.580 53.601 52.037 -0.026 0.000 0.644 93 A CB -1.010 17.971 19.000 -0.032 0.000 0.805 93 A HN 0.940 nan 8.150 nan 0.000 0.449 94 D N -1.636 118.751 120.400 -0.022 0.000 2.491 94 D HA 0.114 4.753 4.640 -0.000 0.000 0.228 94 D C -0.042 176.249 176.300 -0.015 0.000 1.183 94 D CA -0.223 53.766 54.000 -0.018 0.000 0.827 94 D CB -0.085 40.704 40.800 -0.019 0.000 0.989 94 D HN 0.087 nan 8.370 nan 0.000 0.494 95 K N -0.163 120.229 120.400 -0.013 0.000 3.069 95 K HA -0.209 4.111 4.320 -0.000 0.000 0.267 95 K C -0.460 176.135 176.600 -0.009 0.000 1.082 95 K CA 0.638 56.920 56.287 -0.008 0.000 0.782 95 K CB -2.206 30.290 32.500 -0.005 0.000 1.230 95 K HN 0.504 nan 8.250 nan 0.000 0.488 96 K N 0.350 120.740 120.400 -0.017 0.000 2.203 96 K HA 0.404 4.724 4.320 -0.000 0.000 0.251 96 K C -2.581 174.003 176.600 -0.027 0.000 0.944 96 K CA -2.335 53.940 56.287 -0.020 0.000 0.829 96 K CB 1.418 33.903 32.500 -0.025 0.000 1.125 96 K HN -0.275 nan 8.250 nan 0.000 0.430 97 P HA -0.096 nan 4.420 nan 0.000 0.262 97 P C -0.388 176.872 177.300 -0.067 0.000 1.182 97 P CA -0.254 62.827 63.100 -0.032 0.000 0.761 97 P CB 0.332 32.015 31.700 -0.028 0.000 0.795 98 V N 1.525 121.368 119.914 -0.119 0.000 2.811 98 V HA 0.164 4.284 4.120 -0.000 0.000 0.302 98 V C 0.600 176.612 176.094 -0.137 0.000 1.063 98 V CA -0.738 61.430 62.300 -0.220 0.000 1.088 98 V CB 0.260 31.730 31.823 -0.587 0.000 0.982 98 V HN 0.435 nan 8.190 nan 0.000 0.485 99 K N 3.678 124.031 120.400 -0.078 0.000 2.524 99 K HA -0.051 4.269 4.320 -0.000 0.000 0.279 99 K C 0.561 177.239 176.600 0.131 0.000 0.993 99 K CA 0.729 57.039 56.287 0.039 0.000 1.030 99 K CB -0.158 32.410 32.500 0.113 0.000 0.891 99 K HN 1.021 nan 8.250 nan 0.000 0.488 100 N N 1.628 120.403 118.700 0.125 0.000 2.708 100 N HA -0.218 4.522 4.740 -0.000 0.000 0.249 100 N C 0.793 176.396 175.510 0.154 0.000 1.097 100 N CA 0.882 54.019 53.050 0.146 0.000 0.710 100 N CB -1.567 37.059 38.487 0.231 0.000 1.032 100 N HN 0.509 nan 8.380 nan 0.000 0.551 101 V N 1.010 120.954 119.914 0.049 0.000 2.380 101 V HA -0.308 3.812 4.120 -0.000 0.000 0.251 101 V C 2.246 178.272 176.094 -0.114 0.000 1.063 101 V CA 2.811 65.097 62.300 -0.023 0.000 1.055 101 V CB -0.116 31.667 31.823 -0.066 0.000 0.657 101 V HN 0.498 nan 8.190 nan 0.000 0.455 102 D N 0.053 120.397 120.400 -0.094 0.000 2.104 102 D HA -0.249 4.390 4.640 -0.000 0.000 0.194 102 D C 1.996 178.214 176.300 -0.138 0.000 0.994 102 D CA 2.268 56.192 54.000 -0.126 0.000 0.830 102 D CB -0.771 39.978 40.800 -0.085 0.000 0.959 102 D HN 0.525 nan 8.370 nan 0.000 0.452 103 L N -1.733 119.418 121.223 -0.120 0.000 2.179 103 L HA 0.050 4.390 4.340 -0.000 0.000 0.208 103 L C 2.665 179.429 176.870 -0.177 0.000 1.096 103 L CA 0.552 55.284 54.840 -0.181 0.000 0.779 103 L CB -0.523 41.390 42.059 -0.245 0.000 0.922 103 L HN 0.038 nan 8.230 nan 0.000 0.443 104 W N 0.766 122.026 121.300 -0.068 0.000 2.381 104 W HA -0.151 4.509 4.660 -0.000 0.000 0.301 104 W C 2.796 179.215 176.519 -0.167 0.000 1.205 104 W CA 0.686 58.041 57.345 0.018 0.000 1.285 104 W CB -0.120 29.410 29.460 0.116 0.000 1.133 104 W HN 0.132 nan 8.180 nan 0.000 0.521 105 Q N -0.072 119.484 119.800 -0.406 0.000 2.124 105 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 105 Q C 2.215 178.059 176.000 -0.260 0.000 0.977 105 Q CA 1.303 56.626 55.803 -0.801 0.000 0.850 105 Q CB -0.406 27.734 28.738 -0.997 0.000 0.901 105 Q HN 0.326 nan 8.270 nan 0.000 0.429 106 R N 0.428 120.825 120.500 -0.172 0.000 2.075 106 R HA -0.147 4.192 4.340 -0.000 0.000 0.232 106 R C 2.247 178.537 176.300 -0.016 0.000 1.126 106 R CA 0.827 56.872 56.100 -0.093 0.000 0.963 106 R CB -0.151 30.086 30.300 -0.105 0.000 0.858 106 R HN 0.177 nan 8.270 nan 0.000 0.435 107 L N 1.541 122.780 121.223 0.026 0.000 2.017 107 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 107 L C 1.947 178.946 176.870 0.215 0.000 1.073 107 L CA 2.108 57.013 54.840 0.108 0.000 0.745 107 L CB -0.859 41.279 42.059 0.130 0.000 0.894 107 L HN 0.258 nan 8.230 nan 0.000 0.432 108 D N -0.550 120.034 120.400 0.306 0.000 2.123 108 D HA -0.237 4.403 4.640 -0.000 0.000 0.196 108 D C 1.858 178.299 176.300 0.235 0.000 0.992 108 D CA 1.423 55.644 54.000 0.367 0.000 0.833 108 D CB 0.311 41.455 40.800 0.573 0.000 0.954 108 D HN 0.484 nan 8.370 nan 0.000 0.455 109 A N 0.928 123.837 122.820 0.148 0.000 1.930 109 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 109 A C 2.426 180.050 177.584 0.067 0.000 1.175 109 A CA 2.009 54.100 52.037 0.089 0.000 0.627 109 A CB -0.646 18.373 19.000 0.032 0.000 0.815 109 A HN 0.372 nan 8.150 nan 0.000 0.443 110 A N -0.285 122.577 122.820 0.071 0.000 1.897 110 A HA 0.062 4.381 4.320 -0.000 0.000 0.215 110 A C 2.144 179.801 177.584 0.122 0.000 1.181 110 A CA 1.268 53.346 52.037 0.069 0.000 0.620 110 A CB -0.569 18.461 19.000 0.050 0.000 0.821 110 A HN 0.442 nan 8.150 nan 0.000 0.443 111 L N -0.432 120.883 121.223 0.154 0.000 2.012 111 L HA -0.167 4.172 4.340 -0.000 0.000 0.210 111 L C 2.751 179.701 176.870 0.134 0.000 1.073 111 L CA 1.231 56.175 54.840 0.175 0.000 0.748 111 L CB -0.818 41.392 42.059 0.252 0.000 0.891 111 L HN 0.485 nan 8.230 nan 0.000 0.431 112 G N -1.287 107.582 108.800 0.115 0.000 2.527 112 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 112 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 112 G C 1.468 176.366 174.900 -0.003 0.000 1.117 112 G CA 0.187 45.331 45.100 0.073 0.000 0.759 112 G HN 0.334 nan 8.290 nan 0.000 0.556 113 Q N -0.135 119.602 119.800 -0.105 0.000 2.435 113 Q HA 0.048 4.387 4.340 -0.000 0.000 0.207 113 Q C 0.293 175.983 176.000 -0.518 0.000 0.956 113 Q CA 0.724 56.322 55.803 -0.342 0.000 0.917 113 Q CB 0.191 28.544 28.738 -0.642 0.000 0.997 113 Q HN 0.650 nan 8.270 nan 0.000 0.497 114 H N -1.422 117.693 119.070 0.075 0.000 2.943 114 H HA 0.306 4.862 4.556 -0.000 0.000 0.323 114 H C -0.506 174.813 175.328 -0.014 0.000 1.296 114 H CA -0.795 55.273 56.048 0.034 0.000 1.155 114 H CB 0.760 30.503 29.762 -0.032 0.000 1.882 114 H HN -0.166 nan 8.280 nan 0.000 0.553 115 Q N 1.783 121.648 119.800 0.108 0.000 2.406 115 Q HA 0.254 4.594 4.340 -0.000 0.000 0.242 115 Q C -0.173 175.796 176.000 -0.051 0.000 1.036 115 Q CA -0.384 55.429 55.803 0.017 0.000 0.904 115 Q CB 0.420 29.158 28.738 -0.001 0.000 1.244 115 Q HN 0.324 nan 8.270 nan 0.000 0.478 116 I N 2.369 122.890 120.570 -0.082 0.000 2.396 116 I HA 0.278 4.448 4.170 -0.000 0.000 0.292 116 I C 0.382 176.346 176.117 -0.255 0.000 0.999 116 I CA -0.263 60.883 61.300 -0.257 0.000 1.310 116 I CB 1.072 38.876 38.000 -0.327 0.000 1.404 116 I HN 0.334 nan 8.210 nan 0.000 0.496 117 K N 6.321 126.489 120.400 -0.386 0.000 2.656 117 K HA 0.309 4.629 4.320 -0.000 0.000 0.241 117 K C -1.652 174.702 176.600 -0.410 0.000 0.967 117 K CA -0.443 55.683 56.287 -0.267 0.000 0.946 117 K CB 0.843 33.232 32.500 -0.185 0.000 1.164 117 K HN 0.361 nan 8.250 nan 0.000 0.459 118 W N 2.373 123.459 121.300 -0.357 0.000 2.218 118 W HA 0.238 4.898 4.660 -0.000 0.000 0.326 118 W C 0.172 176.202 176.519 -0.815 0.000 1.276 118 W CA -0.159 56.758 57.345 -0.713 0.000 1.210 118 W CB 0.889 29.697 29.460 -1.087 0.000 1.143 118 W HN 0.512 nan 8.180 nan 0.000 0.563 119 E N 2.874 122.712 120.200 -0.603 0.000 2.580 119 E HA 0.189 4.539 4.350 -0.000 0.000 0.248 119 E C -1.482 174.934 176.600 -0.308 0.000 1.018 119 E CA -0.688 55.456 56.400 -0.426 0.000 0.775 119 E CB 0.315 29.863 29.700 -0.252 0.000 1.378 119 E HN 0.414 nan 8.360 nan 0.000 0.401 120 W N 3.507 124.888 121.300 0.136 0.000 2.381 120 W HA 0.150 4.810 4.660 -0.000 0.000 0.321 120 W C 0.581 177.175 176.519 0.125 0.000 1.407 120 W CA -0.993 56.426 57.345 0.123 0.000 1.274 120 W CB 0.435 29.941 29.460 0.077 0.000 1.310 120 W HN 0.165 nan 8.180 nan 0.000 0.551 121 V N 4.987 125.104 119.914 0.338 0.000 2.954 121 V HA -0.273 3.847 4.120 -0.000 0.000 0.254 121 V C 1.204 177.473 176.094 0.293 0.000 0.947 121 V CA 1.322 63.800 62.300 0.298 0.000 1.154 121 V CB -1.044 30.959 31.823 0.300 0.000 0.870 121 V HN 0.779 nan 8.190 nan 0.000 0.470 122 K N 2.727 123.245 120.400 0.196 0.000 2.450 122 K HA 0.254 4.574 4.320 -0.000 0.000 0.206 122 K C 1.657 178.143 176.600 -0.191 0.000 1.148 122 K CA 0.569 56.888 56.287 0.054 0.000 1.014 122 K CB 0.637 33.188 32.500 0.083 0.000 0.966 122 K HN 0.491 nan 8.250 nan 0.000 0.566 123 G N 0.729 109.531 108.800 0.004 0.000 2.939 123 G HA2 0.083 4.043 3.960 -0.000 0.000 0.210 123 G HA3 0.083 4.043 3.960 -0.000 0.000 0.210 123 G C -0.218 174.693 174.900 0.019 0.000 1.160 123 G CA 0.215 45.309 45.100 -0.009 0.000 0.770 123 G HN 0.472 nan 8.290 nan 0.000 0.543 124 H N -1.084 118.077 119.070 0.153 0.000 1.452 124 H HA -0.307 4.249 4.556 -0.000 0.000 0.090 124 H C 2.008 177.399 175.328 0.104 0.000 1.168 124 H CA 0.016 56.133 56.048 0.115 0.000 1.901 124 H CB -1.070 28.734 29.762 0.069 0.000 2.257 124 H HN 0.317 nan 8.280 nan 0.000 0.961 125 A N 1.405 124.357 122.820 0.221 0.000 2.248 125 A HA 0.110 4.429 4.320 -0.000 0.000 0.210 125 A C 2.315 179.915 177.584 0.027 0.000 1.174 125 A CA 1.351 53.448 52.037 0.101 0.000 0.750 125 A CB -0.950 18.087 19.000 0.061 0.000 0.780 125 A HN 0.709 nan 8.150 nan 0.000 0.478 126 G N -1.291 107.504 108.800 -0.008 0.000 2.527 126 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.219 126 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.219 126 G C 0.565 175.205 174.900 -0.433 0.000 1.117 126 G CA 0.469 45.445 45.100 -0.206 0.000 0.759 126 G HN 0.668 nan 8.290 nan 0.000 0.556 127 H N -0.679 118.408 119.070 0.028 0.000 2.716 127 H HA 0.220 4.776 4.556 -0.000 0.000 0.260 127 H C -1.985 173.256 175.328 -0.145 0.000 1.280 127 H CA -1.707 54.307 56.048 -0.057 0.000 1.506 127 H CB 1.899 31.700 29.762 0.064 0.000 1.514 127 H HN 0.036 nan 8.280 nan 0.000 0.502 128 P HA -0.158 nan 4.420 nan 0.000 0.224 128 P C 1.069 178.281 177.300 -0.146 0.000 1.142 128 P CA 1.128 64.180 63.100 -0.080 0.000 0.778 128 P CB 0.536 32.193 31.700 -0.072 0.000 0.764 129 E N -0.729 119.264 120.200 -0.344 0.000 2.106 129 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 129 E C 1.648 178.107 176.600 -0.235 0.000 0.984 129 E CA 1.198 57.292 56.400 -0.509 0.000 0.806 129 E CB -0.851 27.953 29.700 -1.493 0.000 0.750 129 E HN 0.385 nan 8.360 nan 0.000 0.458 130 N N 0.386 119.024 118.700 -0.103 0.000 2.120 130 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 130 N C 1.709 177.269 175.510 0.083 0.000 1.024 130 N CA 1.291 54.412 53.050 0.118 0.000 0.852 130 N CB -0.029 38.583 38.487 0.209 0.000 1.003 130 N HN 0.189 nan 8.380 nan 0.000 0.424 131 E N 0.748 120.974 120.200 0.043 0.000 2.072 131 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 131 E C 2.046 178.662 176.600 0.026 0.000 0.985 131 E CA 0.685 57.108 56.400 0.038 0.000 0.801 131 E CB 0.111 29.825 29.700 0.022 0.000 0.750 131 E HN 0.157 nan 8.360 nan 0.000 0.452 132 R N -0.194 120.307 120.500 0.000 0.000 2.096 132 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 132 R C 2.224 178.544 176.300 0.033 0.000 1.127 132 R CA 1.700 57.800 56.100 0.000 0.000 0.968 132 R CB -0.511 29.770 30.300 -0.032 0.000 0.861 132 R HN 0.269 nan 8.270 nan 0.000 0.440 133 C N -0.001 119.335 119.300 0.060 0.000 2.440 133 C HA -0.048 4.412 4.460 -0.000 0.000 0.278 133 C C 2.184 177.233 174.990 0.098 0.000 1.295 133 C CA 0.987 60.069 59.018 0.108 0.000 1.738 133 C CB -0.815 27.024 27.740 0.165 0.000 1.987 133 C HN 0.647 nan 8.230 nan 0.000 0.492 134 D N 0.450 120.901 120.400 0.084 0.000 2.117 134 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 134 D C 2.047 178.378 176.300 0.052 0.000 0.987 134 D CA 1.387 55.431 54.000 0.073 0.000 0.829 134 D CB -0.047 40.791 40.800 0.065 0.000 0.961 134 D HN 0.543 nan 8.370 nan 0.000 0.460 135 E N -0.288 119.936 120.200 0.039 0.000 2.031 135 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 135 E C 2.349 178.961 176.600 0.020 0.000 0.994 135 E CA 0.868 57.282 56.400 0.023 0.000 0.800 135 E CB -0.110 29.598 29.700 0.014 0.000 0.752 135 E HN 0.372 nan 8.360 nan 0.000 0.447 136 L N 0.516 121.756 121.223 0.028 0.000 2.042 136 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 136 L C 2.576 179.452 176.870 0.009 0.000 1.076 136 L CA 1.077 55.928 54.840 0.019 0.000 0.749 136 L CB -0.528 41.557 42.059 0.043 0.000 0.893 136 L HN 0.161 nan 8.230 nan 0.000 0.432 137 A N 0.200 123.045 122.820 0.041 0.000 1.898 137 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 137 A C 2.406 180.003 177.584 0.021 0.000 1.181 137 A CA 1.343 53.407 52.037 0.044 0.000 0.620 137 A CB -0.397 18.659 19.000 0.093 0.000 0.819 137 A HN 0.340 nan 8.150 nan 0.000 0.442 138 R N -0.585 119.929 120.500 0.022 0.000 2.115 138 R HA 0.060 4.400 4.340 -0.000 0.000 0.226 138 R C 2.386 178.683 176.300 -0.004 0.000 1.100 138 R CA 0.937 57.044 56.100 0.012 0.000 0.980 138 R CB -0.354 29.956 30.300 0.016 0.000 0.875 138 R HN 0.496 nan 8.270 nan 0.000 0.445 139 A N 1.470 124.284 122.820 -0.011 0.000 1.898 139 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 139 A C 2.371 179.932 177.584 -0.038 0.000 1.181 139 A CA 1.461 53.484 52.037 -0.022 0.000 0.620 139 A CB -0.483 18.503 19.000 -0.023 0.000 0.819 139 A HN 0.345 nan 8.150 nan 0.000 0.442 140 A N -0.114 122.673 122.820 -0.055 0.000 1.933 140 A HA 0.195 4.515 4.320 -0.000 0.000 0.218 140 A C 2.405 179.951 177.584 -0.063 0.000 1.175 140 A CA 1.852 53.837 52.037 -0.088 0.000 0.628 140 A CB -0.856 18.054 19.000 -0.150 0.000 0.814 140 A HN 1.044 nan 8.150 nan 0.000 0.444 141 A N -1.250 121.552 122.820 -0.030 0.000 2.067 141 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 141 A C 1.983 179.558 177.584 -0.015 0.000 1.158 141 A CA 1.496 53.528 52.037 -0.009 0.000 0.661 141 A CB -0.366 18.639 19.000 0.008 0.000 0.801 141 A HN 0.427 nan 8.150 nan 0.000 0.452 142 M N -1.032 118.556 119.600 -0.021 0.000 2.541 142 M HA 0.080 4.560 4.480 -0.000 0.000 0.252 142 M C 0.854 177.137 176.300 -0.028 0.000 1.125 142 M CA 0.733 56.021 55.300 -0.020 0.000 1.091 142 M CB -0.869 31.721 32.600 -0.017 0.000 1.420 142 M HN 0.589 nan 8.290 nan 0.000 0.486 143 N N 1.270 119.945 118.700 -0.041 0.000 2.646 143 N HA 0.160 4.900 4.740 -0.000 0.000 0.303 143 N C -2.594 172.874 175.510 -0.071 0.000 1.921 143 N CA -1.118 51.902 53.050 -0.050 0.000 0.872 143 N CB 1.318 39.774 38.487 -0.052 0.000 1.327 143 N HN -0.060 nan 8.380 nan 0.000 0.492 144 P HA 0.030 nan 4.420 nan 0.000 0.262 144 P C 0.404 177.644 177.300 -0.100 0.000 1.199 144 P CA 0.363 63.409 63.100 -0.089 0.000 0.763 144 P CB 1.295 32.971 31.700 -0.040 0.000 0.790 145 T N 0.605 115.067 114.554 -0.155 0.000 3.043 145 T HA 0.314 4.664 4.350 -0.000 0.000 0.272 145 T C 0.574 175.186 174.700 -0.147 0.000 0.990 145 T CA -0.073 61.951 62.100 -0.127 0.000 0.897 145 T CB 0.090 68.886 68.868 -0.119 0.000 1.111 145 T HN 0.201 nan 8.240 nan 0.000 0.529 146 L N 0.375 121.453 121.223 -0.241 0.000 2.283 146 L HA 0.691 5.030 4.340 -0.000 0.000 0.259 146 L C -0.648 176.184 176.870 -0.064 0.000 1.027 146 L CA -1.192 53.518 54.840 -0.216 0.000 0.828 146 L CB 2.551 44.348 42.059 -0.438 0.000 1.380 146 L HN 0.101 nan 8.230 nan 0.000 0.425 147 E N 0.226 120.487 120.200 0.102 0.000 2.195 147 E HA 0.114 4.464 4.350 -0.000 0.000 0.271 147 E C -1.354 175.483 176.600 0.395 0.000 0.923 147 E CA -0.630 55.900 56.400 0.218 0.000 0.790 147 E CB 1.607 31.382 29.700 0.125 0.000 1.155 147 E HN 0.425 nan 8.360 nan 0.000 0.402 148 D N 3.293 123.898 120.400 0.341 0.000 2.619 148 D HA -0.001 4.639 4.640 -0.000 0.000 0.224 148 D C 0.909 177.287 176.300 0.130 0.000 1.133 148 D CA -0.055 54.029 54.000 0.140 0.000 1.017 148 D CB 0.160 40.924 40.800 -0.061 0.000 1.077 148 D HN 0.534 nan 8.370 nan 0.000 0.503 149 T N -1.003 113.624 114.554 0.121 0.000 2.969 149 T HA -0.105 4.245 4.350 -0.000 0.000 0.271 149 T C 1.699 176.428 174.700 0.049 0.000 1.127 149 T CA 0.921 63.070 62.100 0.082 0.000 1.102 149 T CB -0.067 68.841 68.868 0.067 0.000 0.855 149 T HN 0.278 nan 8.240 nan 0.000 0.536 150 G N -0.521 108.304 108.800 0.042 0.000 2.887 150 G HA2 0.128 4.088 3.960 -0.000 0.000 0.211 150 G HA3 0.128 4.088 3.960 -0.000 0.000 0.211 150 G C 0.155 175.078 174.900 0.038 0.000 1.152 150 G CA -0.642 44.466 45.100 0.014 0.000 0.769 150 G HN 0.693 nan 8.290 nan 0.000 0.541 151 Y N 1.891 122.164 120.300 -0.045 0.000 2.697 151 Y HA 0.318 4.868 4.550 -0.000 0.000 0.349 151 Y C 0.733 176.620 175.900 -0.023 0.000 1.120 151 Y CA -0.931 57.145 58.100 -0.040 0.000 1.468 151 Y CB 0.359 38.796 38.460 -0.038 0.000 1.182 151 Y HN 0.054 nan 8.280 nan 0.000 0.525 152 Q N 6.221 125.760 119.800 -0.435 0.000 2.371 152 Q HA 0.130 4.469 4.340 -0.000 0.000 0.254 152 Q C -0.454 175.079 176.000 -0.778 0.000 1.264 152 Q CA -0.173 55.372 55.803 -0.431 0.000 0.904 152 Q CB -0.292 28.299 28.738 -0.245 0.000 1.507 152 Q HN 0.648 nan 8.270 nan 0.000 0.495 153 V N 1.844 121.358 119.914 -0.668 0.000 2.814 153 V HA 0.074 4.194 4.120 -0.000 0.000 0.307 153 V C 0.286 176.208 176.094 -0.286 0.000 1.089 153 V CA -0.018 61.961 62.300 -0.536 0.000 1.212 153 V CB 0.256 31.978 31.823 -0.167 0.000 0.912 153 V HN 0.748 nan 8.190 nan 0.000 0.497 154 E N 2.823 122.929 120.200 -0.157 0.000 2.404 154 E HA 0.808 5.157 4.350 -0.000 0.000 0.264 154 E C -0.576 176.026 176.600 0.004 0.000 0.946 154 E CA -1.104 55.260 56.400 -0.059 0.000 0.806 154 E CB 2.000 31.683 29.700 -0.029 0.000 1.334 154 E HN 0.779 nan 8.360 nan 0.000 0.429 155 V N 0.000 119.919 119.914 0.008 0.000 2.409 155 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 155 V CA 0.000 62.311 62.300 0.019 0.000 1.235 155 V CB 0.000 31.846 31.823 0.038 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556