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 2w2b_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKTFKTLDDF LGTHFIYTFD NGWEYEWYAK NDHTVDYRIH GGMVAGRWVT DATA SEQUENCE DQKADIVMLT EGIYKISWTE PTGTDVALDF MPNEKKLHGT IFFPKWVEEH DATA SEQUENCE PEITVTYQNE HIDLMEQSRE KYATYPKLVV PEFANITYMG DAGQNNEDVI DATA SEQUENCE SEAPYKEMPN DIRNGKYFDQ NYHRLNK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.712 174.700 0.020 0.000 1.109 2 T CA 0.000 62.119 62.100 0.032 0.000 1.349 2 T CB 0.000 68.908 68.868 0.067 0.000 0.612 3 K N 1.286 121.673 120.400 -0.022 0.000 2.258 3 K HA 0.560 4.875 4.320 -0.008 0.000 0.264 3 K C -0.530 176.038 176.600 -0.054 0.000 1.007 3 K CA -0.259 55.971 56.287 -0.096 0.000 0.941 3 K CB 0.510 32.868 32.500 -0.236 0.000 0.966 3 K HN 0.453 nan 8.250 nan 0.000 0.480 4 T N 3.084 117.608 114.554 -0.050 0.000 2.799 4 T HA 0.310 4.655 4.350 -0.008 0.000 0.286 4 T C -0.729 173.979 174.700 0.015 0.000 0.973 4 T CA -0.455 61.685 62.100 0.068 0.000 1.035 4 T CB 0.106 69.018 68.868 0.074 0.000 0.932 4 T HN 0.343 nan 8.240 nan 0.000 0.469 5 F N 2.615 122.658 119.950 0.155 0.000 2.411 5 F HA 0.399 4.922 4.527 -0.007 0.000 0.355 5 F C 1.469 177.403 175.800 0.222 0.000 1.117 5 F CA -0.376 57.764 58.000 0.234 0.000 1.139 5 F CB 1.145 40.369 39.000 0.374 0.000 1.120 5 F HN 0.524 nan 8.300 nan 0.000 0.493 6 K N 0.232 120.833 120.400 0.335 0.000 2.493 6 K HA 0.114 4.429 4.320 -0.008 0.000 0.201 6 K C 0.490 177.239 176.600 0.248 0.000 1.355 6 K CA 0.350 56.774 56.287 0.227 0.000 0.953 6 K CB 0.852 33.428 32.500 0.127 0.000 1.316 6 K HN 0.674 nan 8.250 nan 0.000 0.522 7 T N -1.409 113.324 114.554 0.297 0.000 2.949 7 T HA 0.243 4.588 4.350 -0.008 0.000 0.287 7 T C 0.888 175.847 174.700 0.432 0.000 1.034 7 T CA -0.812 61.456 62.100 0.280 0.000 1.018 7 T CB 1.596 70.566 68.868 0.169 0.000 1.135 7 T HN -0.073 nan 8.240 nan 0.000 0.532 8 L N 0.763 122.208 121.223 0.369 0.000 2.046 8 L HA 0.039 4.375 4.340 -0.008 0.000 0.208 8 L C 2.104 179.111 176.870 0.227 0.000 1.077 8 L CA 2.230 57.284 54.840 0.357 0.000 0.747 8 L CB -1.102 41.121 42.059 0.273 0.000 0.896 8 L HN 0.962 nan 8.230 nan 0.000 0.432 9 D N -0.984 119.515 120.400 0.165 0.000 2.178 9 D HA -0.217 4.418 4.640 -0.008 0.000 0.201 9 D C 1.655 178.001 176.300 0.077 0.000 0.980 9 D CA 1.269 55.327 54.000 0.096 0.000 0.842 9 D CB -0.008 40.831 40.800 0.065 0.000 0.948 9 D HN 0.414 nan 8.370 nan 0.000 0.472 10 D N -0.810 119.662 120.400 0.120 0.000 2.144 10 D HA -0.161 4.474 4.640 -0.008 0.000 0.199 10 D C 1.612 178.030 176.300 0.196 0.000 0.984 10 D CA 0.604 54.648 54.000 0.074 0.000 0.834 10 D CB -0.314 40.549 40.800 0.105 0.000 0.955 10 D HN 0.317 nan 8.370 nan 0.000 0.465 11 F N 1.162 121.126 119.950 0.023 0.000 2.179 11 F HA 0.112 4.634 4.527 -0.008 0.000 0.292 11 F C 0.779 176.554 175.800 -0.043 0.000 1.089 11 F CA 0.216 58.147 58.000 -0.115 0.000 1.295 11 F CB -0.150 38.236 39.000 -1.023 0.000 1.041 11 F HN -0.230 nan 8.300 nan 0.000 0.487 12 L N 0.847 122.021 121.223 -0.082 0.000 2.525 12 L HA 0.186 4.521 4.340 -0.008 0.000 0.278 12 L C 1.487 178.236 176.870 -0.202 0.000 1.218 12 L CA 0.743 55.474 54.840 -0.182 0.000 0.878 12 L CB -0.375 41.654 42.059 -0.049 0.000 1.127 12 L HN 0.579 nan 8.230 nan 0.000 0.492 13 G N 1.711 110.356 108.800 -0.258 0.000 2.176 13 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.253 13 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.253 13 G C 0.315 175.158 174.900 -0.095 0.000 0.979 13 G CA 0.126 45.153 45.100 -0.121 0.000 0.641 13 G HN 0.575 nan 8.290 nan 0.000 0.530 14 T N 0.792 115.210 114.554 -0.228 0.000 2.856 14 T HA 0.503 4.848 4.350 -0.008 0.000 0.292 14 T C -0.180 174.413 174.700 -0.178 0.000 0.980 14 T CA -0.019 61.886 62.100 -0.324 0.000 1.091 14 T CB 1.382 69.957 68.868 -0.487 0.000 0.936 14 T HN 0.399 nan 8.240 nan 0.000 0.503 15 H N 2.801 121.663 119.070 -0.346 0.000 2.511 15 H HA 0.469 5.020 4.556 -0.008 0.000 0.328 15 H C -1.373 173.951 175.328 -0.008 0.000 1.044 15 H CA -0.927 55.108 56.048 -0.021 0.000 1.212 15 H CB 0.404 30.133 29.762 -0.056 0.000 1.428 15 H HN 0.437 nan 8.280 nan 0.000 0.483 16 F N 5.050 125.271 119.950 0.452 0.000 2.508 16 F HA 0.454 4.977 4.527 -0.007 0.000 0.325 16 F C -0.119 175.958 175.800 0.462 0.000 1.090 16 F CA -0.788 57.498 58.000 0.477 0.000 0.945 16 F CB 1.694 41.138 39.000 0.740 0.000 1.156 16 F HN 0.357 nan 8.300 nan 0.000 0.463 17 I N 3.061 123.982 120.570 0.586 0.000 2.545 17 I HA 0.450 4.615 4.170 -0.008 0.000 0.292 17 I C -1.336 175.018 176.117 0.396 0.000 1.040 17 I CA -1.033 60.471 61.300 0.339 0.000 1.068 17 I CB 1.907 39.985 38.000 0.130 0.000 1.251 17 I HN 0.555 nan 8.210 nan 0.000 0.424 18 Y N 1.614 122.051 120.300 0.227 0.000 2.562 18 Y HA 0.770 5.315 4.550 -0.008 0.000 0.345 18 Y C -0.858 175.009 175.900 -0.054 0.000 1.045 18 Y CA -1.087 57.039 58.100 0.043 0.000 1.028 18 Y CB 1.431 39.841 38.460 -0.083 0.000 1.297 18 Y HN 0.310 nan 8.280 nan 0.000 0.463 19 T N 2.939 117.494 114.554 0.001 0.000 2.824 19 T HA 0.533 4.878 4.350 -0.008 0.000 0.282 19 T C -0.807 173.785 174.700 -0.181 0.000 0.993 19 T CA -0.553 61.527 62.100 -0.034 0.000 0.967 19 T CB 0.622 69.513 68.868 0.040 0.000 0.960 19 T HN 0.468 nan 8.240 nan 0.000 0.441 20 F N 1.107 121.045 119.950 -0.021 0.000 2.375 20 F HA 0.264 4.786 4.527 -0.008 0.000 0.313 20 F C 1.759 177.489 175.800 -0.117 0.000 1.176 20 F CA -0.641 57.292 58.000 -0.111 0.000 1.142 20 F CB 0.506 39.358 39.000 -0.246 0.000 1.275 20 F HN 0.492 nan 8.300 nan 0.000 0.544 21 D N 0.210 120.648 120.400 0.065 0.000 2.221 21 D HA -0.167 4.468 4.640 -0.008 0.000 0.204 21 D C 1.594 177.850 176.300 -0.073 0.000 0.982 21 D CA 1.275 55.265 54.000 -0.018 0.000 0.857 21 D CB -0.442 40.340 40.800 -0.030 0.000 0.934 21 D HN 0.461 nan 8.370 nan 0.000 0.475 22 N N -0.410 118.181 118.700 -0.181 0.000 2.521 22 N HA 0.023 4.758 4.740 -0.008 0.000 0.188 22 N C 1.402 176.836 175.510 -0.127 0.000 1.146 22 N CA 1.053 53.928 53.050 -0.292 0.000 0.893 22 N CB 0.073 38.122 38.487 -0.731 0.000 0.975 22 N HN 0.172 nan 8.380 nan 0.000 0.451 23 G N -1.759 107.048 108.800 0.012 0.000 2.195 23 G HA2 -0.232 3.723 3.960 -0.008 0.000 0.246 23 G HA3 -0.232 3.723 3.960 -0.008 0.000 0.246 23 G C -0.555 174.545 174.900 0.334 0.000 0.984 23 G CA -0.090 45.102 45.100 0.154 0.000 0.633 23 G HN 0.228 nan 8.290 nan 0.000 0.525 24 W N 1.607 122.984 121.300 0.129 0.000 2.210 24 W HA 0.607 5.262 4.660 -0.009 0.000 0.330 24 W C 0.650 177.304 176.519 0.225 0.000 1.334 24 W CA -0.933 56.520 57.345 0.180 0.000 1.227 24 W CB 0.206 29.750 29.460 0.139 0.000 1.178 24 W HN 0.295 nan 8.180 nan 0.000 0.560 25 E N 2.257 122.754 120.200 0.494 0.000 2.145 25 E HA 0.287 4.632 4.350 -0.008 0.000 0.270 25 E C -1.329 175.637 176.600 0.610 0.000 0.906 25 E CA -0.490 56.130 56.400 0.367 0.000 0.761 25 E CB 0.730 30.547 29.700 0.195 0.000 1.116 25 E HN 0.192 nan 8.360 nan 0.000 0.408 26 Y N 1.602 121.931 120.300 0.048 0.000 2.549 26 Y HA 0.450 4.995 4.550 -0.009 0.000 0.339 26 Y C -0.144 175.612 175.900 -0.240 0.000 1.053 26 Y CA -1.420 56.658 58.100 -0.036 0.000 1.105 26 Y CB 1.901 40.337 38.460 -0.040 0.000 1.258 26 Y HN 0.523 nan 8.280 nan 0.000 0.478 27 E N 1.442 121.795 120.200 0.254 0.000 2.292 27 E HA 0.425 4.770 4.350 -0.008 0.000 0.272 27 E C -2.209 174.812 176.600 0.703 0.000 0.881 27 E CA -0.589 56.062 56.400 0.419 0.000 0.754 27 E CB 2.084 32.078 29.700 0.490 0.000 1.201 27 E HN 0.660 nan 8.360 nan 0.000 0.425 28 W N 5.287 126.979 121.300 0.654 0.000 3.372 28 W HA 0.463 5.119 4.660 -0.007 0.000 0.315 28 W C -2.358 174.600 176.519 0.732 0.000 1.223 28 W CA -0.626 57.146 57.345 0.711 0.000 1.202 28 W CB 1.414 31.383 29.460 0.848 0.000 1.367 28 W HN 0.507 nan 8.180 nan 0.000 0.531 29 Y N 4.753 124.888 120.300 -0.275 0.000 2.354 29 Y HA 0.695 5.240 4.550 -0.008 0.000 0.330 29 Y C -0.715 174.594 175.900 -0.985 0.000 1.011 29 Y CA -1.513 56.361 58.100 -0.377 0.000 1.099 29 Y CB 1.599 39.937 38.460 -0.203 0.000 1.179 29 Y HN 0.627 nan 8.280 nan 0.000 0.442 30 A N 6.972 129.137 122.820 -1.092 0.000 2.805 30 A HA 0.243 4.558 4.320 -0.008 0.000 0.301 30 A C 1.269 178.176 177.584 -1.127 0.000 1.557 30 A CA -0.187 51.225 52.037 -1.041 0.000 1.254 30 A CB -0.355 18.246 19.000 -0.665 0.000 1.114 30 A HN 0.973 nan 8.150 nan 0.000 0.553 31 K N 1.714 121.328 120.400 -1.311 0.000 2.057 31 K HA -0.138 4.177 4.320 -0.008 0.000 0.206 31 K C 0.682 176.937 176.600 -0.575 0.000 1.050 31 K CA 1.893 57.452 56.287 -1.213 0.000 0.935 31 K CB -0.034 31.984 32.500 -0.804 0.000 0.715 31 K HN 0.925 nan 8.250 nan 0.000 0.439 32 N N -1.633 116.791 118.700 -0.461 0.000 3.344 32 N HA -0.021 4.715 4.740 -0.008 0.000 0.296 32 N C -0.564 174.828 175.510 -0.197 0.000 1.571 32 N CA -0.232 52.645 53.050 -0.289 0.000 0.844 32 N CB 0.177 38.500 38.487 -0.273 0.000 1.718 32 N HN -0.075 nan 8.380 nan 0.000 0.589 33 D N -1.573 118.802 120.400 -0.041 0.000 2.392 33 D HA -0.165 4.470 4.640 -0.008 0.000 0.228 33 D C 0.287 176.691 176.300 0.174 0.000 1.003 33 D CA 1.229 55.290 54.000 0.102 0.000 0.917 33 D CB -0.522 40.372 40.800 0.156 0.000 0.890 33 D HN 0.761 nan 8.370 nan 0.000 0.532 34 H N -2.766 116.314 119.070 0.016 0.000 3.297 34 H HA 0.309 4.859 4.556 -0.009 0.000 0.254 34 H C -0.825 174.499 175.328 -0.006 0.000 1.192 34 H CA -0.459 55.609 56.048 0.034 0.000 1.058 34 H CB -0.250 29.532 29.762 0.033 0.000 1.777 34 H HN -0.124 nan 8.280 nan 0.000 0.696 35 T N 2.104 116.469 114.554 -0.316 0.000 2.971 35 T HA 0.484 4.829 4.350 -0.008 0.000 0.304 35 T C -0.390 174.079 174.700 -0.385 0.000 1.038 35 T CA -0.542 61.358 62.100 -0.333 0.000 1.007 35 T CB 2.589 71.197 68.868 -0.433 0.000 1.055 35 T HN 0.325 nan 8.240 nan 0.000 0.451 36 V N -0.454 119.228 119.914 -0.388 0.000 2.823 36 V HA 0.897 5.012 4.120 -0.008 0.000 0.312 36 V C -1.546 174.293 176.094 -0.426 0.000 1.072 36 V CA -0.910 61.051 62.300 -0.565 0.000 0.937 36 V CB 2.336 33.807 31.823 -0.586 0.000 1.013 36 V HN 0.726 nan 8.190 nan 0.000 0.430 37 D N 2.686 122.853 120.400 -0.388 0.000 2.342 37 D HA 0.721 5.356 4.640 -0.008 0.000 0.243 37 D C -0.976 175.357 176.300 0.056 0.000 1.019 37 D CA 0.210 54.146 54.000 -0.106 0.000 0.864 37 D CB 2.083 42.929 40.800 0.076 0.000 1.315 37 D HN 0.928 nan 8.370 nan 0.000 0.468 38 Y N -1.394 118.974 120.300 0.113 0.000 2.625 38 Y HA 0.728 5.273 4.550 -0.008 0.000 0.338 38 Y C -1.312 174.750 175.900 0.270 0.000 1.123 38 Y CA -1.305 56.952 58.100 0.262 0.000 1.046 38 Y CB 1.860 40.577 38.460 0.428 0.000 1.299 38 Y HN 0.303 nan 8.280 nan 0.000 0.464 39 R N 2.708 123.498 120.500 0.484 0.000 2.535 39 R HA 0.567 4.903 4.340 -0.008 0.000 0.274 39 R C -2.295 174.014 176.300 0.015 0.000 1.090 39 R CA -0.614 55.602 56.100 0.194 0.000 0.930 39 R CB 1.462 31.788 30.300 0.043 0.000 1.223 39 R HN 0.769 nan 8.270 nan 0.000 0.441 40 I N 5.153 125.655 120.570 -0.112 0.000 2.339 40 I HA 0.247 4.412 4.170 -0.008 0.000 0.290 40 I C 0.730 176.675 176.117 -0.285 0.000 0.994 40 I CA -0.434 60.733 61.300 -0.222 0.000 1.191 40 I CB 1.414 39.271 38.000 -0.238 0.000 1.343 40 I HN 0.811 nan 8.210 nan 0.000 0.458 41 H N 3.806 122.903 119.070 0.046 0.000 2.639 41 H HA 0.319 4.870 4.556 -0.008 0.000 0.267 41 H C 0.948 176.287 175.328 0.018 0.000 0.958 41 H CA 0.232 56.293 56.048 0.022 0.000 1.221 41 H CB 1.873 31.648 29.762 0.021 0.000 1.446 41 H HN 0.685 nan 8.280 nan 0.000 0.512 42 G N -1.026 107.864 108.800 0.149 0.000 2.672 42 G HA2 0.484 4.439 3.960 -0.008 0.000 0.292 42 G HA3 0.484 4.439 3.960 -0.008 0.000 0.292 42 G C -0.077 174.572 174.900 -0.417 0.000 1.375 42 G CA -0.086 44.999 45.100 -0.026 0.000 0.890 42 G HN 0.450 nan 8.290 nan 0.000 0.476 43 G N -0.144 108.115 108.800 -0.901 0.000 2.542 43 G HA2 -0.145 3.810 3.960 -0.008 0.000 0.235 43 G HA3 -0.145 3.810 3.960 -0.008 0.000 0.235 43 G C 1.248 175.540 174.900 -1.013 0.000 1.286 43 G CA 0.786 44.753 45.100 -1.889 0.000 0.904 43 G HN 1.387 nan 8.290 nan 0.000 0.577 44 M N -0.208 118.719 119.600 -1.121 0.000 2.108 44 M HA -0.091 4.384 4.480 -0.008 0.000 0.257 44 M C 2.040 178.154 176.300 -0.310 0.000 1.071 44 M CA 3.266 58.276 55.300 -0.484 0.000 1.093 44 M CB -0.225 32.174 32.600 -0.334 0.000 1.345 44 M HN 1.343 nan 8.290 nan 0.000 0.403 45 V N -2.550 117.199 119.914 -0.275 0.000 2.915 45 V HA 0.565 4.680 4.120 -0.008 0.000 0.364 45 V C 0.335 176.355 176.094 -0.122 0.000 1.354 45 V CA -0.479 61.736 62.300 -0.143 0.000 1.213 45 V CB -1.202 30.588 31.823 -0.055 0.000 1.268 45 V HN 0.285 nan 8.190 nan 0.000 0.557 46 A N 0.848 123.566 122.820 -0.171 0.000 2.566 46 A HA 0.493 4.808 4.320 -0.008 0.000 0.245 46 A C 1.665 179.214 177.584 -0.059 0.000 1.056 46 A CA 1.229 53.194 52.037 -0.119 0.000 0.757 46 A CB -0.648 18.277 19.000 -0.125 0.000 0.979 46 A HN 2.139 nan 8.150 nan 0.000 0.508 47 G N 1.664 110.439 108.800 -0.043 0.000 2.278 47 G HA2 -0.217 3.738 3.960 -0.008 0.000 0.210 47 G HA3 -0.217 3.738 3.960 -0.008 0.000 0.210 47 G C 0.550 175.531 174.900 0.134 0.000 1.000 47 G CA 0.246 45.360 45.100 0.024 0.000 0.635 47 G HN 1.070 nan 8.290 nan 0.000 0.495 48 R N 1.097 121.661 120.500 0.107 0.000 2.537 48 R HA 0.438 4.773 4.340 -0.008 0.000 0.280 48 R C 0.175 176.634 176.300 0.265 0.000 1.058 48 R CA 0.204 56.404 56.100 0.168 0.000 1.057 48 R CB 0.109 30.485 30.300 0.126 0.000 0.973 48 R HN 0.631 nan 8.270 nan 0.000 0.438 49 W N 2.610 123.897 121.300 -0.021 0.000 3.167 49 W HA 0.577 5.232 4.660 -0.008 0.000 0.324 49 W C -2.279 174.208 176.519 -0.052 0.000 1.230 49 W CA -1.001 56.293 57.345 -0.085 0.000 1.184 49 W CB 0.510 29.931 29.460 -0.066 0.000 1.414 49 W HN 0.240 nan 8.180 nan 0.000 0.551 50 V N 2.291 122.087 119.914 -0.197 0.000 2.777 50 V HA 0.575 4.690 4.120 -0.008 0.000 0.306 50 V C -0.136 175.873 176.094 -0.142 0.000 1.112 50 V CA -0.522 61.571 62.300 -0.345 0.000 0.917 50 V CB 1.953 33.346 31.823 -0.716 0.000 1.018 50 V HN 0.722 nan 8.190 nan 0.000 0.426 51 T N -0.783 113.733 114.554 -0.064 0.000 2.908 51 T HA 0.644 4.989 4.350 -0.008 0.000 0.290 51 T C -0.322 174.326 174.700 -0.087 0.000 1.034 51 T CA -0.427 61.668 62.100 -0.007 0.000 1.010 51 T CB 1.792 70.742 68.868 0.137 0.000 1.068 51 T HN 0.653 nan 8.240 nan 0.000 0.481 52 D N -0.381 119.961 120.400 -0.095 0.000 2.870 52 D HA -0.141 4.494 4.640 -0.008 0.000 0.228 52 D C 0.048 176.274 176.300 -0.122 0.000 1.147 52 D CA 1.089 55.024 54.000 -0.107 0.000 0.757 52 D CB -0.938 39.823 40.800 -0.066 0.000 1.091 52 D HN 0.830 nan 8.370 nan 0.000 0.429 53 Q N 1.072 120.766 119.800 -0.177 0.000 2.286 53 Q HA 0.125 4.460 4.340 -0.008 0.000 0.267 53 Q C -0.210 175.695 176.000 -0.159 0.000 1.028 53 Q CA 0.044 55.733 55.803 -0.190 0.000 0.901 53 Q CB 0.644 29.174 28.738 -0.345 0.000 1.183 53 Q HN -0.138 nan 8.270 nan 0.000 0.392 54 K N 2.637 123.015 120.400 -0.037 0.000 2.350 54 K HA 0.608 4.923 4.320 -0.008 0.000 0.279 54 K C -0.844 175.824 176.600 0.114 0.000 1.027 54 K CA 0.041 56.358 56.287 0.049 0.000 0.969 54 K CB 1.083 33.645 32.500 0.104 0.000 0.954 54 K HN 0.714 nan 8.250 nan 0.000 0.474 55 A N 2.053 124.969 122.820 0.161 0.000 2.587 55 A HA 0.329 4.645 4.320 -0.008 0.000 0.293 55 A C -1.364 176.384 177.584 0.274 0.000 1.087 55 A CA -0.838 51.371 52.037 0.286 0.000 0.692 55 A CB 1.300 20.508 19.000 0.346 0.000 1.291 55 A HN 0.637 nan 8.150 nan 0.000 0.407 56 D N 0.567 121.141 120.400 0.291 0.000 2.277 56 D HA 0.567 5.202 4.640 -0.008 0.000 0.249 56 D C -0.710 175.754 176.300 0.274 0.000 1.134 56 D CA 0.230 54.372 54.000 0.238 0.000 0.863 56 D CB 0.372 41.284 40.800 0.188 0.000 1.143 56 D HN 0.370 nan 8.370 nan 0.000 0.458 57 I N 4.906 125.628 120.570 0.253 0.000 2.439 57 I HA 0.335 4.500 4.170 -0.008 0.000 0.285 57 I C -0.543 175.710 176.117 0.227 0.000 1.021 57 I CA -1.070 60.402 61.300 0.286 0.000 1.091 57 I CB 1.595 39.797 38.000 0.338 0.000 1.242 57 I HN 0.219 nan 8.210 nan 0.000 0.439 58 V N 3.082 123.115 119.914 0.198 0.000 3.040 58 V HA 0.611 4.726 4.120 -0.008 0.000 0.312 58 V C -0.504 175.682 176.094 0.154 0.000 1.115 58 V CA -0.980 61.413 62.300 0.155 0.000 0.998 58 V CB 2.163 34.045 31.823 0.098 0.000 1.042 58 V HN 0.807 nan 8.190 nan 0.000 0.433 59 M N 2.816 122.499 119.600 0.138 0.000 2.108 59 M HA 0.446 4.922 4.480 -0.008 0.000 0.354 59 M C 0.173 176.433 176.300 -0.067 0.000 1.229 59 M CA -0.396 54.913 55.300 0.014 0.000 1.081 59 M CB 1.135 33.773 32.600 0.064 0.000 1.606 59 M HN 0.847 nan 8.290 nan 0.000 0.467 60 L N 2.571 123.705 121.223 -0.149 0.000 2.072 60 L HA 0.060 4.395 4.340 -0.008 0.000 0.205 60 L C 1.166 177.970 176.870 -0.110 0.000 1.079 60 L CA 0.822 55.596 54.840 -0.111 0.000 0.752 60 L CB -0.261 41.722 42.059 -0.127 0.000 0.906 60 L HN 0.774 nan 8.230 nan 0.000 0.436 61 T N -2.015 112.439 114.554 -0.167 0.000 2.733 61 T HA 0.057 4.402 4.350 -0.008 0.000 0.312 61 T C -1.457 173.137 174.700 -0.178 0.000 1.590 61 T CA -0.748 61.276 62.100 -0.127 0.000 1.005 61 T CB 1.374 70.184 68.868 -0.096 0.000 1.528 61 T HN 0.166 nan 8.240 nan 0.000 0.496 62 E N 0.617 120.757 120.200 -0.100 0.000 2.868 62 E HA 0.234 4.579 4.350 -0.008 0.000 0.246 62 E C 1.184 177.711 176.600 -0.121 0.000 0.962 62 E CA 1.577 57.935 56.400 -0.070 0.000 0.955 62 E CB -0.614 29.081 29.700 -0.009 0.000 0.903 62 E HN 1.143 nan 8.360 nan 0.000 0.524 63 G N 4.359 113.058 108.800 -0.168 0.000 2.162 63 G HA2 -0.210 3.745 3.960 -0.008 0.000 0.260 63 G HA3 -0.210 3.745 3.960 -0.008 0.000 0.260 63 G C 0.036 174.653 174.900 -0.471 0.000 0.976 63 G CA 0.254 45.283 45.100 -0.118 0.000 0.655 63 G HN 0.494 nan 8.290 nan 0.000 0.533 64 I N 0.124 120.186 120.570 -0.848 0.000 2.466 64 I HA 0.560 4.725 4.170 -0.008 0.000 0.289 64 I C -0.582 174.972 176.117 -0.938 0.000 1.026 64 I CA -1.537 59.361 61.300 -0.669 0.000 1.078 64 I CB 1.284 39.093 38.000 -0.318 0.000 1.249 64 I HN 0.062 nan 8.210 nan 0.000 0.429 65 Y N 4.009 124.141 120.300 -0.280 0.000 2.425 65 Y HA 0.547 5.092 4.550 -0.008 0.000 0.344 65 Y C 0.085 175.851 175.900 -0.223 0.000 0.969 65 Y CA -0.859 57.005 58.100 -0.393 0.000 1.052 65 Y CB 2.408 40.202 38.460 -1.110 0.000 1.215 65 Y HN 0.425 nan 8.280 nan 0.000 0.451 66 K N 3.252 123.668 120.400 0.027 0.000 2.345 66 K HA 0.753 5.069 4.320 -0.008 0.000 0.255 66 K C -1.958 174.741 176.600 0.166 0.000 0.934 66 K CA -0.600 55.721 56.287 0.057 0.000 0.801 66 K CB 1.083 33.591 32.500 0.014 0.000 1.137 66 K HN 0.693 nan 8.250 nan 0.000 0.424 67 I N 2.242 122.943 120.570 0.218 0.000 2.436 67 I HA 0.268 4.433 4.170 -0.008 0.000 0.289 67 I C -0.827 175.481 176.117 0.317 0.000 1.010 67 I CA -0.305 61.224 61.300 0.382 0.000 1.098 67 I CB 2.263 40.649 38.000 0.643 0.000 1.266 67 I HN 0.433 nan 8.210 nan 0.000 0.434 68 S N 5.189 121.094 115.700 0.341 0.000 2.502 68 S HA 0.768 5.234 4.470 -0.008 0.000 0.304 68 S C -1.408 173.439 174.600 0.411 0.000 1.097 68 S CA -0.681 57.658 58.200 0.232 0.000 1.045 68 S CB 1.123 64.409 63.200 0.143 0.000 1.019 68 S HN 0.654 nan 8.310 nan 0.000 0.481 69 W N 0.765 122.155 121.300 0.149 0.000 3.074 69 W HA 0.767 5.424 4.660 -0.005 0.000 0.332 69 W C -1.333 175.261 176.519 0.123 0.000 1.253 69 W CA -0.709 56.725 57.345 0.149 0.000 1.180 69 W CB 0.791 30.372 29.460 0.200 0.000 1.445 69 W HN 0.495 nan 8.180 nan 0.000 0.573 70 T N 1.323 116.111 114.554 0.390 0.000 2.893 70 T HA 0.478 4.823 4.350 -0.008 0.000 0.291 70 T C -1.040 173.890 174.700 0.384 0.000 1.028 70 T CA -0.435 61.818 62.100 0.255 0.000 0.995 70 T CB 1.360 70.312 68.868 0.140 0.000 1.051 70 T HN 0.571 nan 8.240 nan 0.000 0.470 71 E N 3.243 123.635 120.200 0.319 0.000 2.232 71 E HA 0.296 4.641 4.350 -0.008 0.000 0.264 71 E C -1.781 174.960 176.600 0.235 0.000 0.973 71 E CA -2.256 54.343 56.400 0.333 0.000 0.849 71 E CB 1.487 31.410 29.700 0.372 0.000 1.198 71 E HN 0.335 nan 8.360 nan 0.000 0.407 72 P HA -0.173 nan 4.420 nan 0.000 0.220 72 P C 1.185 178.628 177.300 0.238 0.000 1.144 72 P CA 1.469 64.672 63.100 0.171 0.000 0.800 72 P CB 0.014 31.789 31.700 0.124 0.000 0.772 73 T N -5.972 108.765 114.554 0.305 0.000 3.088 73 T HA 0.260 4.605 4.350 -0.008 0.000 0.259 73 T C 1.648 176.620 174.700 0.454 0.000 1.122 73 T CA 0.779 63.167 62.100 0.480 0.000 1.095 73 T CB -0.585 68.488 68.868 0.343 0.000 0.930 73 T HN 0.228 nan 8.240 nan 0.000 0.508 74 G N 0.693 109.663 108.800 0.283 0.000 2.213 74 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.226 74 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.226 74 G C 0.254 175.232 174.900 0.130 0.000 0.992 74 G CA -0.026 45.201 45.100 0.212 0.000 0.632 74 G HN 0.689 nan 8.290 nan 0.000 0.511 75 T N 2.535 117.157 114.554 0.114 0.000 2.928 75 T HA 0.433 4.778 4.350 -0.008 0.000 0.305 75 T C -0.246 174.445 174.700 -0.014 0.000 1.035 75 T CA 0.500 62.609 62.100 0.015 0.000 1.145 75 T CB 1.042 69.897 68.868 -0.020 0.000 0.963 75 T HN 0.262 nan 8.240 nan 0.000 0.545 76 D N 2.042 122.412 120.400 -0.051 0.000 2.185 76 D HA 0.546 5.181 4.640 -0.008 0.000 0.247 76 D C -0.564 175.650 176.300 -0.143 0.000 1.027 76 D CA -0.306 53.650 54.000 -0.074 0.000 0.861 76 D CB 1.850 42.598 40.800 -0.086 0.000 1.202 76 D HN 0.180 nan 8.370 nan 0.000 0.453 77 V N 0.636 120.304 119.914 -0.410 0.000 2.638 77 V HA 0.727 4.842 4.120 -0.008 0.000 0.306 77 V C -0.528 175.291 176.094 -0.459 0.000 1.052 77 V CA -0.906 61.000 62.300 -0.657 0.000 0.885 77 V CB 1.851 32.752 31.823 -1.537 0.000 0.999 77 V HN 0.702 nan 8.190 nan 0.000 0.424 78 A N 6.038 128.695 122.820 -0.271 0.000 2.340 78 A HA 0.855 5.170 4.320 -0.008 0.000 0.297 78 A C -1.044 176.422 177.584 -0.196 0.000 1.195 78 A CA -0.374 51.575 52.037 -0.147 0.000 0.769 78 A CB 0.657 19.654 19.000 -0.004 0.000 1.163 78 A HN 0.766 nan 8.150 nan 0.000 0.472 79 L N 1.953 123.071 121.223 -0.175 0.000 2.329 79 L HA 0.524 4.859 4.340 -0.008 0.000 0.279 79 L C -1.122 175.622 176.870 -0.210 0.000 1.014 79 L CA -0.739 53.943 54.840 -0.262 0.000 0.814 79 L CB 2.108 43.989 42.059 -0.296 0.000 1.257 79 L HN 0.643 nan 8.230 nan 0.000 0.424 80 D N 2.455 122.652 120.400 -0.338 0.000 2.492 80 D HA 0.483 5.118 4.640 -0.008 0.000 0.248 80 D C -1.070 174.977 176.300 -0.421 0.000 1.101 80 D CA -0.082 53.766 54.000 -0.254 0.000 0.840 80 D CB 1.586 42.267 40.800 -0.199 0.000 1.209 80 D HN 0.078 nan 8.370 nan 0.000 0.524 81 F N 1.694 121.467 119.950 -0.295 0.000 2.420 81 F HA 0.456 4.979 4.527 -0.008 0.000 0.342 81 F C 0.196 175.884 175.800 -0.186 0.000 1.113 81 F CA -0.838 56.978 58.000 -0.307 0.000 1.059 81 F CB 1.351 40.144 39.000 -0.344 0.000 1.128 81 F HN 0.136 nan 8.300 nan 0.000 0.475 82 M N 5.953 125.551 119.600 -0.003 0.000 2.634 82 M HA 0.251 4.726 4.480 -0.008 0.000 0.211 82 M C -1.892 174.430 176.300 0.037 0.000 1.019 82 M CA -1.717 53.587 55.300 0.005 0.000 0.834 82 M CB 0.675 33.265 32.600 -0.016 0.000 1.376 82 M HN 0.143 nan 8.290 nan 0.000 0.465 83 P HA -0.101 nan 4.420 nan 0.000 0.220 83 P C 0.521 177.859 177.300 0.064 0.000 1.148 83 P CA 1.308 64.390 63.100 -0.029 0.000 0.803 83 P CB 0.182 31.529 31.700 -0.588 0.000 0.782 84 N N 0.342 119.120 118.700 0.131 0.000 2.453 84 N HA -0.114 4.621 4.740 -0.008 0.000 0.183 84 N C 1.015 176.593 175.510 0.113 0.000 1.041 84 N CA 0.996 54.158 53.050 0.187 0.000 0.900 84 N CB -0.198 38.400 38.487 0.186 0.000 0.961 84 N HN 0.408 nan 8.380 nan 0.000 0.443 85 E N -0.031 120.213 120.200 0.073 0.000 2.583 85 E HA 0.188 4.533 4.350 -0.008 0.000 0.213 85 E C -0.454 176.168 176.600 0.037 0.000 0.989 85 E CA -0.178 56.246 56.400 0.040 0.000 0.991 85 E CB 0.419 30.124 29.700 0.009 0.000 1.040 85 E HN 0.055 nan 8.360 nan 0.000 0.481 86 K N 1.282 121.723 120.400 0.069 0.000 3.077 86 K HA -0.191 4.124 4.320 -0.008 0.000 0.264 86 K C -0.626 175.994 176.600 0.033 0.000 1.008 86 K CA 0.668 57.005 56.287 0.083 0.000 0.740 86 K CB -0.877 31.674 32.500 0.086 0.000 1.273 86 K HN -0.021 nan 8.250 nan 0.000 0.477 87 K N 0.559 120.958 120.400 -0.002 0.000 2.426 87 K HA 0.553 4.868 4.320 -0.008 0.000 0.251 87 K C -0.633 175.874 176.600 -0.155 0.000 0.941 87 K CA -0.837 55.418 56.287 -0.052 0.000 0.808 87 K CB 2.241 34.728 32.500 -0.021 0.000 1.265 87 K HN 0.200 nan 8.250 nan 0.000 0.432 88 L N 0.966 122.018 121.223 -0.285 0.000 2.388 88 L HA 0.512 4.847 4.340 -0.008 0.000 0.264 88 L C -1.140 175.502 176.870 -0.380 0.000 0.998 88 L CA -0.551 53.922 54.840 -0.612 0.000 0.817 88 L CB 2.115 43.454 42.059 -1.199 0.000 1.338 88 L HN 0.622 nan 8.230 nan 0.000 0.414 89 H N 2.876 121.616 119.070 -0.550 0.000 2.658 89 H HA 0.608 5.158 4.556 -0.009 0.000 0.337 89 H C -1.165 173.845 175.328 -0.529 0.000 1.009 89 H CA -0.240 55.447 56.048 -0.602 0.000 1.231 89 H CB 1.914 31.191 29.762 -0.809 0.000 1.508 89 H HN 0.895 nan 8.280 nan 0.000 0.517 90 G N 2.823 111.247 108.800 -0.627 0.000 2.461 90 G HA2 0.407 4.362 3.960 -0.008 0.000 0.323 90 G HA3 0.407 4.362 3.960 -0.008 0.000 0.323 90 G C -0.931 173.709 174.900 -0.433 0.000 1.229 90 G CA -0.497 44.364 45.100 -0.399 0.000 0.941 90 G HN 0.531 nan 8.290 nan 0.000 0.477 91 T N 2.476 116.828 114.554 -0.336 0.000 2.786 91 T HA 0.483 4.829 4.350 -0.008 0.000 0.283 91 T C -0.007 174.344 174.700 -0.580 0.000 0.992 91 T CA -0.069 61.750 62.100 -0.469 0.000 0.954 91 T CB 0.911 69.499 68.868 -0.466 0.000 0.934 91 T HN 0.343 nan 8.240 nan 0.000 0.440 92 I N 3.348 123.531 120.570 -0.645 0.000 2.378 92 I HA 0.429 4.594 4.170 -0.008 0.000 0.291 92 I C -0.892 174.767 176.117 -0.763 0.000 0.992 92 I CA -0.876 60.006 61.300 -0.697 0.000 1.154 92 I CB 1.269 38.789 38.000 -0.799 0.000 1.315 92 I HN 0.546 nan 8.210 nan 0.000 0.448 93 F N 6.114 125.803 119.950 -0.436 0.000 2.293 93 F HA 0.420 4.940 4.527 -0.012 0.000 0.370 93 F C -0.233 175.405 175.800 -0.271 0.000 1.090 93 F CA -0.517 57.330 58.000 -0.254 0.000 1.133 93 F CB 0.198 39.108 39.000 -0.151 0.000 1.360 93 F HN 0.194 nan 8.300 nan 0.000 0.489 94 F N 3.912 123.873 119.950 0.019 0.000 2.410 94 F HA 0.424 4.945 4.527 -0.010 0.000 0.348 94 F C -1.947 173.802 175.800 -0.085 0.000 1.106 94 F CA -2.779 55.180 58.000 -0.068 0.000 1.163 94 F CB 0.471 39.398 39.000 -0.121 0.000 1.129 94 F HN 0.238 nan 8.300 nan 0.000 0.516 95 P HA 0.010 nan 4.420 nan 0.000 0.269 95 P C 0.501 177.756 177.300 -0.075 0.000 1.215 95 P CA -0.244 62.833 63.100 -0.039 0.000 0.780 95 P CB 0.779 32.469 31.700 -0.018 0.000 0.898 96 K N 3.644 124.041 120.400 -0.006 0.000 2.089 96 K HA -0.178 4.137 4.320 -0.008 0.000 0.210 96 K C 1.668 178.268 176.600 -0.000 0.000 1.048 96 K CA 2.036 58.332 56.287 0.014 0.000 0.926 96 K CB -1.082 31.461 32.500 0.071 0.000 0.714 96 K HN 0.672 nan 8.250 nan 0.000 0.448 97 W N -0.053 121.257 121.300 0.017 0.000 2.374 97 W HA -0.102 4.552 4.660 -0.010 0.000 0.288 97 W C 1.295 177.806 176.519 -0.013 0.000 1.218 97 W CA 0.918 58.280 57.345 0.028 0.000 1.245 97 W CB -0.844 28.744 29.460 0.214 0.000 1.126 97 W HN -0.095 nan 8.180 nan 0.000 0.545 98 V N 1.601 121.019 119.914 -0.828 0.000 2.453 98 V HA -0.268 3.847 4.120 -0.008 0.000 0.247 98 V C 2.633 178.431 176.094 -0.493 0.000 1.048 98 V CA 2.385 64.194 62.300 -0.818 0.000 1.049 98 V CB -0.928 30.430 31.823 -0.775 0.000 0.672 98 V HN 0.207 nan 8.190 nan 0.000 0.457 99 E N 0.307 120.267 120.200 -0.401 0.000 2.106 99 E HA -0.289 4.056 4.350 -0.008 0.000 0.192 99 E C 2.180 178.611 176.600 -0.282 0.000 0.984 99 E CA 1.582 57.778 56.400 -0.340 0.000 0.806 99 E CB 0.106 29.674 29.700 -0.220 0.000 0.750 99 E HN 0.652 nan 8.360 nan 0.000 0.458 100 E N -0.237 119.776 120.200 -0.313 0.000 2.072 100 E HA -0.103 4.242 4.350 -0.008 0.000 0.190 100 E C 0.227 176.489 176.600 -0.562 0.000 0.982 100 E CA 1.000 57.115 56.400 -0.476 0.000 0.803 100 E CB 0.236 29.539 29.700 -0.662 0.000 0.755 100 E HN 0.300 nan 8.360 nan 0.000 0.453 101 H N -0.762 118.259 119.070 -0.081 0.000 2.386 101 H HA 0.195 4.747 4.556 -0.008 0.000 0.232 101 H C -2.014 173.275 175.328 -0.064 0.000 1.416 101 H CA -1.568 54.447 56.048 -0.056 0.000 1.285 101 H CB 0.885 30.624 29.762 -0.037 0.000 1.625 101 H HN 0.238 nan 8.280 nan 0.000 0.521 102 P HA -0.182 nan 4.420 nan 0.000 0.220 102 P C 1.565 178.842 177.300 -0.040 0.000 1.148 102 P CA 1.076 64.097 63.100 -0.132 0.000 0.803 102 P CB 0.460 32.038 31.700 -0.203 0.000 0.782 103 E N 0.989 121.188 120.200 -0.002 0.000 2.209 103 E HA -0.174 4.171 4.350 -0.008 0.000 0.196 103 E C 2.014 178.641 176.600 0.045 0.000 0.993 103 E CA 0.979 57.386 56.400 0.012 0.000 0.819 103 E CB -1.365 28.342 29.700 0.011 0.000 0.745 103 E HN 0.315 nan 8.360 nan 0.000 0.477 104 I N 2.203 122.838 120.570 0.108 0.000 2.335 104 I HA -0.216 3.949 4.170 -0.008 0.000 0.251 104 I C 2.580 178.788 176.117 0.151 0.000 1.129 104 I CA 1.875 63.271 61.300 0.161 0.000 1.402 104 I CB -0.526 37.680 38.000 0.342 0.000 1.069 104 I HN 0.262 nan 8.210 nan 0.000 0.424 105 T N -1.998 112.634 114.554 0.131 0.000 3.100 105 T HA 0.113 4.458 4.350 -0.008 0.000 0.253 105 T C 0.735 175.475 174.700 0.067 0.000 1.118 105 T CA -0.018 62.148 62.100 0.111 0.000 1.058 105 T CB -0.407 68.508 68.868 0.080 0.000 0.953 105 T HN 0.010 nan 8.240 nan 0.000 0.515 106 V N 2.417 122.355 119.914 0.040 0.000 2.326 106 V HA 0.543 4.658 4.120 -0.008 0.000 0.249 106 V C 0.381 176.499 176.094 0.039 0.000 1.114 106 V CA 0.013 62.336 62.300 0.038 0.000 1.028 106 V CB -0.645 31.187 31.823 0.015 0.000 1.170 106 V HN 0.669 nan 8.190 nan 0.000 0.494 107 T N 2.898 117.491 114.554 0.065 0.000 2.663 107 T HA 0.270 4.615 4.350 -0.008 0.000 0.305 107 T C -1.730 173.019 174.700 0.082 0.000 1.660 107 T CA -0.501 61.640 62.100 0.069 0.000 0.976 107 T CB 0.968 69.778 68.868 -0.097 0.000 1.705 107 T HN 0.304 nan 8.240 nan 0.000 0.494 108 Y N 2.916 123.147 120.300 -0.115 0.000 2.624 108 Y HA 0.310 4.855 4.550 -0.008 0.000 0.354 108 Y C 1.586 177.313 175.900 -0.290 0.000 1.051 108 Y CA -0.314 57.425 58.100 -0.603 0.000 1.377 108 Y CB 0.445 38.529 38.460 -0.627 0.000 1.168 108 Y HN 0.783 nan 8.280 nan 0.000 0.525 109 Q N 3.567 123.135 119.800 -0.387 0.000 2.181 109 Q HA -0.255 4.081 4.340 -0.008 0.000 0.205 109 Q C 0.987 176.726 176.000 -0.435 0.000 0.980 109 Q CA 2.146 57.787 55.803 -0.270 0.000 0.862 109 Q CB 0.202 28.832 28.738 -0.181 0.000 0.905 109 Q HN 0.792 nan 8.270 nan 0.000 0.429 110 N N 0.579 118.728 118.700 -0.919 0.000 2.272 110 N HA -0.154 4.582 4.740 -0.008 0.000 0.185 110 N C 0.597 175.744 175.510 -0.605 0.000 1.014 110 N CA 1.400 53.966 53.050 -0.808 0.000 0.870 110 N CB 0.052 37.891 38.487 -1.079 0.000 0.975 110 N HN 0.376 nan 8.380 nan 0.000 0.433 111 E N -0.842 118.968 120.200 -0.650 0.000 2.479 111 E HA 0.058 4.403 4.350 -0.008 0.000 0.193 111 E C -0.094 176.060 176.600 -0.742 0.000 1.049 111 E CA 0.260 56.322 56.400 -0.563 0.000 0.870 111 E CB 0.289 29.694 29.700 -0.492 0.000 0.944 111 E HN 0.529 nan 8.360 nan 0.000 0.492 112 H N -0.443 118.521 119.070 -0.177 0.000 2.885 112 H HA 0.128 4.679 4.556 -0.008 0.000 0.237 112 H C 1.115 176.401 175.328 -0.070 0.000 1.229 112 H CA -0.230 55.763 56.048 -0.093 0.000 0.947 112 H CB 0.656 30.383 29.762 -0.058 0.000 2.223 112 H HN 0.082 nan 8.280 nan 0.000 0.628 113 I N 0.712 121.261 120.570 -0.035 0.000 2.163 113 I HA -0.233 3.932 4.170 -0.008 0.000 0.243 113 I C 1.782 177.906 176.117 0.012 0.000 1.085 113 I CA 1.266 62.556 61.300 -0.015 0.000 1.347 113 I CB -0.469 37.500 38.000 -0.052 0.000 1.044 113 I HN 0.176 nan 8.210 nan 0.000 0.408 114 D N 0.730 121.126 120.400 -0.007 0.000 2.123 114 D HA -0.191 4.444 4.640 -0.008 0.000 0.196 114 D C 2.196 178.495 176.300 -0.001 0.000 0.992 114 D CA 0.985 54.980 54.000 -0.009 0.000 0.833 114 D CB -0.341 40.446 40.800 -0.021 0.000 0.954 114 D HN 0.205 nan 8.370 nan 0.000 0.455 115 L N 0.470 121.712 121.223 0.031 0.000 2.046 115 L HA -0.150 4.185 4.340 -0.008 0.000 0.208 115 L C 2.076 178.960 176.870 0.023 0.000 1.077 115 L CA 1.431 56.289 54.840 0.031 0.000 0.747 115 L CB -0.404 41.705 42.059 0.084 0.000 0.896 115 L HN -0.079 nan 8.230 nan 0.000 0.432 116 M N -0.716 118.935 119.600 0.085 0.000 2.086 116 M HA -0.194 4.281 4.480 -0.008 0.000 0.261 116 M C 2.190 178.537 176.300 0.078 0.000 1.067 116 M CA 1.636 57.032 55.300 0.160 0.000 1.116 116 M CB -1.338 31.390 32.600 0.213 0.000 1.348 116 M HN 0.361 nan 8.290 nan 0.000 0.407 117 E N -0.096 120.127 120.200 0.037 0.000 2.106 117 E HA -0.204 4.141 4.350 -0.008 0.000 0.192 117 E C 2.135 178.683 176.600 -0.086 0.000 0.984 117 E CA 0.999 57.400 56.400 0.002 0.000 0.806 117 E CB -0.151 29.552 29.700 0.006 0.000 0.750 117 E HN 0.608 nan 8.360 nan 0.000 0.458 118 Q N 0.267 119.997 119.800 -0.117 0.000 2.084 118 Q HA -0.112 4.223 4.340 -0.008 0.000 0.202 118 Q C 2.351 178.138 176.000 -0.356 0.000 0.978 118 Q CA 1.474 57.162 55.803 -0.191 0.000 0.844 118 Q CB 0.047 28.692 28.738 -0.155 0.000 0.898 118 Q HN 0.079 nan 8.270 nan 0.000 0.426 119 S N 0.866 116.310 115.700 -0.426 0.000 2.368 119 S HA -0.181 4.284 4.470 -0.008 0.000 0.225 119 S C 1.812 175.782 174.600 -1.050 0.000 1.030 119 S CA 1.519 59.245 58.200 -0.790 0.000 0.999 119 S CB -0.286 62.397 63.200 -0.861 0.000 0.844 119 S HN 0.442 nan 8.310 nan 0.000 0.459 120 R N 1.194 121.277 120.500 -0.694 0.000 2.189 120 R HA 0.043 4.378 4.340 -0.008 0.000 0.223 120 R C 1.309 177.477 176.300 -0.220 0.000 1.092 120 R CA 1.165 57.053 56.100 -0.354 0.000 0.989 120 R CB -0.234 30.179 30.300 0.188 0.000 0.876 120 R HN 0.271 nan 8.270 nan 0.000 0.457 121 E N 1.299 121.348 120.200 -0.253 0.000 2.216 121 E HA -0.064 4.281 4.350 -0.008 0.000 0.192 121 E C 1.550 178.007 176.600 -0.239 0.000 0.973 121 E CA 0.690 56.984 56.400 -0.177 0.000 0.851 121 E CB 0.077 29.695 29.700 -0.136 0.000 0.804 121 E HN 0.433 nan 8.360 nan 0.000 0.477 122 K N -0.096 120.044 120.400 -0.433 0.000 2.076 122 K HA -0.053 4.262 4.320 -0.008 0.000 0.204 122 K C 0.276 176.608 176.600 -0.448 0.000 1.051 122 K CA 0.703 56.669 56.287 -0.536 0.000 0.949 122 K CB 0.162 32.137 32.500 -0.875 0.000 0.726 122 K HN -0.100 nan 8.250 nan 0.000 0.443 123 Y N 0.217 120.391 120.300 -0.210 0.000 2.496 123 Y HA 0.470 5.014 4.550 -0.009 0.000 0.325 123 Y C 0.361 176.279 175.900 0.030 0.000 1.271 123 Y CA -1.371 56.691 58.100 -0.063 0.000 1.368 123 Y CB 0.262 38.719 38.460 -0.005 0.000 1.415 123 Y HN -0.006 nan 8.280 nan 0.000 0.527 124 A N 0.012 123.032 122.820 0.333 0.000 2.407 124 A HA 0.371 4.686 4.320 -0.008 0.000 0.248 124 A C 0.640 178.366 177.584 0.237 0.000 1.082 124 A CA 0.136 52.313 52.037 0.233 0.000 0.785 124 A CB -0.137 18.983 19.000 0.200 0.000 1.020 124 A HN 0.856 nan 8.150 nan 0.000 0.489 125 T N 0.589 115.171 114.554 0.047 0.000 3.034 125 T HA 0.190 4.535 4.350 -0.008 0.000 0.248 125 T C -0.377 174.049 174.700 -0.457 0.000 1.040 125 T CA 1.131 63.083 62.100 -0.247 0.000 1.107 125 T CB -0.166 68.347 68.868 -0.593 0.000 0.932 125 T HN 0.556 nan 8.240 nan 0.000 0.474 126 Y N 1.674 122.055 120.300 0.134 0.000 2.468 126 Y HA 0.532 5.083 4.550 0.001 0.000 0.342 126 Y C -2.330 173.619 175.900 0.082 0.000 1.021 126 Y CA -3.272 54.886 58.100 0.097 0.000 1.079 126 Y CB 0.636 39.142 38.460 0.076 0.000 1.226 126 Y HN -0.092 nan 8.280 nan 0.000 0.460 127 P HA 0.204 nan 4.420 nan 0.000 0.278 127 P C -0.966 176.437 177.300 0.171 0.000 1.238 127 P CA -0.680 62.562 63.100 0.236 0.000 0.794 127 P CB 1.162 32.948 31.700 0.145 0.000 0.955 128 K N 1.319 121.841 120.400 0.205 0.000 2.295 128 K HA 0.208 4.523 4.320 -0.008 0.000 0.270 128 K C -0.021 176.658 176.600 0.132 0.000 1.011 128 K CA -0.675 55.704 56.287 0.153 0.000 0.953 128 K CB 0.418 33.040 32.500 0.204 0.000 0.956 128 K HN 0.384 nan 8.250 nan 0.000 0.477 129 L N 3.110 124.415 121.223 0.136 0.000 2.255 129 L HA 0.183 4.518 4.340 -0.008 0.000 0.289 129 L C -1.009 175.946 176.870 0.141 0.000 1.046 129 L CA -0.360 54.555 54.840 0.126 0.000 0.816 129 L CB 1.105 43.227 42.059 0.104 0.000 1.197 129 L HN 0.224 nan 8.230 nan 0.000 0.427 130 V N 6.118 126.054 119.914 0.037 0.000 2.370 130 V HA 0.431 4.546 4.120 -0.008 0.000 0.279 130 V C -0.261 175.737 176.094 -0.161 0.000 1.029 130 V CA -0.602 61.625 62.300 -0.121 0.000 0.870 130 V CB 1.588 33.343 31.823 -0.114 0.000 0.984 130 V HN 0.488 nan 8.190 nan 0.000 0.451 131 V N 7.540 127.299 119.914 -0.258 0.000 2.289 131 V HA 0.362 4.477 4.120 -0.008 0.000 0.272 131 V C -2.507 173.376 176.094 -0.350 0.000 1.026 131 V CA -1.438 60.724 62.300 -0.231 0.000 0.807 131 V CB 1.572 33.327 31.823 -0.114 0.000 1.044 131 V HN 0.765 nan 8.190 nan 0.000 0.443 132 P HA 0.586 nan 4.420 nan 0.000 0.294 132 P C -0.732 176.333 177.300 -0.392 0.000 1.389 132 P CA -0.219 62.693 63.100 -0.314 0.000 0.875 132 P CB 1.394 33.010 31.700 -0.140 0.000 1.018 133 E N 2.461 122.244 120.200 -0.695 0.000 2.356 133 E HA 0.383 4.728 4.350 -0.008 0.000 0.275 133 E C -0.685 175.525 176.600 -0.652 0.000 0.904 133 E CA -0.688 55.429 56.400 -0.472 0.000 0.757 133 E CB 1.613 31.194 29.700 -0.198 0.000 1.232 133 E HN 0.212 nan 8.360 nan 0.000 0.442 134 F N 1.067 120.870 119.950 -0.245 0.000 2.382 134 F HA 0.518 5.040 4.527 -0.008 0.000 0.331 134 F C 0.793 176.451 175.800 -0.236 0.000 1.121 134 F CA -0.015 57.863 58.000 -0.203 0.000 1.183 134 F CB 1.047 39.995 39.000 -0.086 0.000 1.207 134 F HN 0.431 nan 8.300 nan 0.000 0.555 135 A N 2.266 124.952 122.820 -0.223 0.000 2.498 135 A HA 0.569 4.884 4.320 -0.008 0.000 0.298 135 A C -1.108 176.339 177.584 -0.229 0.000 1.075 135 A CA -1.001 50.762 52.037 -0.457 0.000 0.714 135 A CB 1.162 19.509 19.000 -1.088 0.000 1.299 135 A HN 0.657 nan 8.150 nan 0.000 0.407 136 N N 1.151 119.767 118.700 -0.142 0.000 2.434 136 N HA 0.358 5.093 4.740 -0.008 0.000 0.272 136 N C -0.761 174.772 175.510 0.037 0.000 1.040 136 N CA -0.006 53.017 53.050 -0.045 0.000 0.956 136 N CB 1.277 39.752 38.487 -0.020 0.000 1.108 136 N HN 0.569 nan 8.380 nan 0.000 0.481 137 I N 1.460 122.081 120.570 0.085 0.000 2.396 137 I HA 0.009 4.174 4.170 -0.008 0.000 0.289 137 I C 1.710 177.946 176.117 0.198 0.000 1.056 137 I CA 0.040 61.474 61.300 0.222 0.000 1.365 137 I CB 0.788 38.961 38.000 0.289 0.000 1.407 137 I HN 0.585 nan 8.210 nan 0.000 0.509 138 T N 2.547 117.237 114.554 0.227 0.000 3.001 138 T HA 0.114 4.459 4.350 -0.008 0.000 0.251 138 T C -0.137 174.712 174.700 0.247 0.000 1.040 138 T CA 0.028 62.238 62.100 0.183 0.000 0.985 138 T CB 0.062 69.011 68.868 0.136 0.000 1.011 138 T HN 0.456 nan 8.240 nan 0.000 0.509 139 Y N 0.881 121.260 120.300 0.131 0.000 2.442 139 Y HA 0.635 5.179 4.550 -0.009 0.000 0.330 139 Y C -1.965 173.982 175.900 0.078 0.000 1.100 139 Y CA -1.546 56.600 58.100 0.076 0.000 1.034 139 Y CB 1.837 40.301 38.460 0.007 0.000 1.285 139 Y HN 0.052 nan 8.280 nan 0.000 0.440 140 M N 5.860 125.056 119.600 -0.674 0.000 2.124 140 M HA 0.518 4.993 4.480 -0.008 0.000 0.280 140 M C -0.410 175.372 176.300 -0.862 0.000 0.954 140 M CA -0.680 54.221 55.300 -0.664 0.000 0.958 140 M CB 2.033 34.473 32.600 -0.266 0.000 1.611 140 M HN 0.889 nan 8.290 nan 0.000 0.449 141 G N 0.830 109.169 108.800 -0.769 0.000 2.452 141 G HA2 0.441 4.396 3.960 -0.008 0.000 0.324 141 G HA3 0.441 4.396 3.960 -0.008 0.000 0.324 141 G C -1.420 173.281 174.900 -0.332 0.000 1.214 141 G CA -0.280 44.619 45.100 -0.334 0.000 0.947 141 G HN 0.609 nan 8.290 nan 0.000 0.478 142 D N 1.839 122.061 120.400 -0.297 0.000 2.453 142 D HA 0.392 5.027 4.640 -0.008 0.000 0.223 142 D C 1.182 177.068 176.300 -0.690 0.000 1.183 142 D CA -0.194 53.585 54.000 -0.370 0.000 0.933 142 D CB 1.111 41.778 40.800 -0.222 0.000 1.038 142 D HN 0.311 nan 8.370 nan 0.000 0.513 143 A N 2.882 125.139 122.820 -0.938 0.000 2.178 143 A HA 0.491 4.806 4.320 -0.008 0.000 0.211 143 A C 1.298 178.557 177.584 -0.541 0.000 1.157 143 A CA 0.649 51.897 52.037 -1.315 0.000 0.780 143 A CB -0.547 17.657 19.000 -1.327 0.000 0.828 143 A HN 0.857 nan 8.150 nan 0.000 0.476 144 G N -0.879 107.734 108.800 -0.312 0.000 2.860 144 G HA2 -0.179 3.776 3.960 -0.008 0.000 0.553 144 G HA3 -0.179 3.776 3.960 -0.008 0.000 0.553 144 G C -0.496 174.379 174.900 -0.042 0.000 1.439 144 G CA -0.208 44.805 45.100 -0.144 0.000 0.879 144 G HN 0.621 nan 8.290 nan 0.000 0.545 145 Q N 0.370 120.150 119.800 -0.033 0.000 2.260 145 Q HA 0.430 4.765 4.340 -0.008 0.000 0.242 145 Q C 0.829 176.838 176.000 0.015 0.000 0.932 145 Q CA -0.291 55.493 55.803 -0.033 0.000 0.891 145 Q CB 0.494 29.192 28.738 -0.067 0.000 1.222 145 Q HN 0.680 nan 8.270 nan 0.000 0.453 146 N N 1.716 120.413 118.700 -0.005 0.000 2.727 146 N HA -0.194 4.541 4.740 -0.008 0.000 0.249 146 N C -1.072 174.490 175.510 0.086 0.000 1.048 146 N CA 0.577 53.638 53.050 0.017 0.000 0.714 146 N CB -1.093 37.389 38.487 -0.008 0.000 0.959 146 N HN 0.562 nan 8.380 nan 0.000 0.544 147 N N 1.475 120.279 118.700 0.174 0.000 2.500 147 N HA 0.093 4.828 4.740 -0.008 0.000 0.236 147 N C 0.772 176.364 175.510 0.137 0.000 1.022 147 N CA -0.154 52.977 53.050 0.135 0.000 0.935 147 N CB 0.666 39.173 38.487 0.033 0.000 1.147 147 N HN 0.012 nan 8.380 nan 0.000 0.512 148 E N 1.792 122.059 120.200 0.112 0.000 2.482 148 E HA -0.056 4.289 4.350 -0.008 0.000 0.196 148 E C 0.030 176.700 176.600 0.116 0.000 1.047 148 E CA 0.462 56.927 56.400 0.109 0.000 0.869 148 E CB 0.324 30.069 29.700 0.075 0.000 0.836 148 E HN 0.585 nan 8.360 nan 0.000 0.520 149 D N -0.148 120.334 120.400 0.137 0.000 2.289 149 D HA -0.047 4.588 4.640 -0.008 0.000 0.207 149 D C 1.948 178.408 176.300 0.267 0.000 0.966 149 D CA 0.201 54.322 54.000 0.202 0.000 0.868 149 D CB 0.191 41.166 40.800 0.292 0.000 0.943 149 D HN -0.036 nan 8.370 nan 0.000 0.514 150 V N 0.966 120.934 119.914 0.090 0.000 2.255 150 V HA -0.167 3.948 4.120 -0.008 0.000 0.247 150 V C 1.067 177.179 176.094 0.030 0.000 1.051 150 V CA 1.047 63.305 62.300 -0.069 0.000 1.018 150 V CB -0.111 31.174 31.823 -0.896 0.000 0.641 150 V HN 0.185 nan 8.190 nan 0.000 0.445 151 I N 1.026 121.616 120.570 0.033 0.000 2.460 151 I HA 0.287 4.452 4.170 -0.008 0.000 0.277 151 I C 0.456 176.665 176.117 0.152 0.000 1.057 151 I CA 0.434 61.790 61.300 0.093 0.000 1.179 151 I CB 0.625 38.736 38.000 0.185 0.000 1.329 151 I HN 0.364 nan 8.210 nan 0.000 0.478 152 S N 3.481 119.192 115.700 0.019 0.000 2.900 152 S HA 0.371 4.836 4.470 -0.008 0.000 0.253 152 S C 0.029 174.487 174.600 -0.237 0.000 1.029 152 S CA -0.490 57.734 58.200 0.039 0.000 1.096 152 S CB 0.377 63.629 63.200 0.086 0.000 1.067 152 S HN 0.686 nan 8.310 nan 0.000 0.610 153 E N -0.080 119.645 120.200 -0.792 0.000 2.416 153 E HA 0.687 5.032 4.350 -0.008 0.000 0.280 153 E C -0.803 174.766 176.600 -1.719 0.000 1.055 153 E CA -1.378 54.389 56.400 -1.054 0.000 0.825 153 E CB 0.726 30.206 29.700 -0.368 0.000 1.312 153 E HN 0.175 nan 8.360 nan 0.000 0.452 154 A N 1.520 123.545 122.820 -1.325 0.000 2.466 154 A HA 0.409 4.724 4.320 -0.008 0.000 0.238 154 A C -2.003 175.255 177.584 -0.544 0.000 1.074 154 A CA -0.771 50.635 52.037 -1.052 0.000 0.774 154 A CB -0.543 18.286 19.000 -0.286 0.000 1.015 154 A HN 0.505 nan 8.150 nan 0.000 0.498 155 P HA 0.308 nan 4.420 nan 0.000 0.272 155 P C -1.208 176.050 177.300 -0.070 0.000 1.223 155 P CA 0.486 63.420 63.100 -0.277 0.000 0.784 155 P CB 0.320 31.802 31.700 -0.362 0.000 0.923 156 Y N -1.137 119.137 120.300 -0.043 0.000 2.605 156 Y HA 0.475 5.020 4.550 -0.008 0.000 0.343 156 Y C 1.651 177.559 175.900 0.014 0.000 1.036 156 Y CA -1.408 56.679 58.100 -0.022 0.000 1.065 156 Y CB 0.648 39.084 38.460 -0.039 0.000 1.288 156 Y HN 0.289 nan 8.280 nan 0.000 0.481 157 K N 0.136 120.656 120.400 0.199 0.000 2.032 157 K HA -0.222 4.094 4.320 -0.008 0.000 0.218 157 K C 0.695 177.308 176.600 0.020 0.000 1.054 157 K CA 2.481 58.826 56.287 0.097 0.000 0.941 157 K CB -0.093 32.468 32.500 0.103 0.000 0.720 157 K HN 0.883 nan 8.250 nan 0.000 0.449 158 E N 0.458 120.717 120.200 0.098 0.000 2.437 158 E HA -0.039 4.306 4.350 -0.008 0.000 0.189 158 E C 1.378 177.883 176.600 -0.159 0.000 1.054 158 E CA -0.024 56.385 56.400 0.015 0.000 0.874 158 E CB 0.124 29.887 29.700 0.106 0.000 1.011 158 E HN 0.479 nan 8.360 nan 0.000 0.474 159 M N 1.250 120.504 119.600 -0.577 0.000 2.080 159 M HA -0.118 4.357 4.480 -0.008 0.000 0.260 159 M C -1.019 174.944 176.300 -0.562 0.000 1.068 159 M CA 1.960 56.726 55.300 -0.891 0.000 1.109 159 M CB -0.766 31.049 32.600 -1.309 0.000 1.342 159 M HN -0.064 nan 8.290 nan 0.000 0.405 160 P HA -0.111 nan 4.420 nan 0.000 0.216 160 P C 0.713 177.823 177.300 -0.317 0.000 1.150 160 P CA 1.332 64.143 63.100 -0.481 0.000 0.837 160 P CB -0.344 31.054 31.700 -0.503 0.000 0.786 161 N N -0.536 118.031 118.700 -0.221 0.000 2.120 161 N HA -0.134 4.601 4.740 -0.008 0.000 0.188 161 N C 1.325 176.769 175.510 -0.110 0.000 1.024 161 N CA 1.258 54.232 53.050 -0.127 0.000 0.852 161 N CB -0.975 37.470 38.487 -0.069 0.000 1.003 161 N HN 0.112 nan 8.380 nan 0.000 0.424 162 D N 0.716 121.052 120.400 -0.106 0.000 2.149 162 D HA -0.063 4.572 4.640 -0.008 0.000 0.198 162 D C 2.096 178.342 176.300 -0.089 0.000 0.990 162 D CA 0.529 54.506 54.000 -0.039 0.000 0.839 162 D CB -0.192 40.658 40.800 0.084 0.000 0.948 162 D HN 0.304 nan 8.370 nan 0.000 0.460 163 I N 0.468 120.891 120.570 -0.244 0.000 2.163 163 I HA -0.205 3.960 4.170 -0.008 0.000 0.240 163 I C 2.494 178.429 176.117 -0.302 0.000 1.081 163 I CA 0.966 62.075 61.300 -0.319 0.000 1.353 163 I CB -0.095 37.590 38.000 -0.526 0.000 1.054 163 I HN -0.114 nan 8.210 nan 0.000 0.407 164 R N 0.633 120.945 120.500 -0.314 0.000 2.120 164 R HA -0.095 4.240 4.340 -0.008 0.000 0.234 164 R C 1.591 177.904 176.300 0.021 0.000 1.123 164 R CA 1.077 57.116 56.100 -0.102 0.000 0.975 164 R CB -0.352 29.923 30.300 -0.040 0.000 0.866 164 R HN 0.385 nan 8.270 nan 0.000 0.446 165 N N -0.227 118.464 118.700 -0.014 0.000 2.461 165 N HA -0.006 4.729 4.740 -0.008 0.000 0.188 165 N C 0.802 176.328 175.510 0.026 0.000 1.134 165 N CA 1.024 54.082 53.050 0.014 0.000 0.878 165 N CB 0.782 39.269 38.487 0.001 0.000 0.972 165 N HN 0.407 nan 8.380 nan 0.000 0.456 166 G N 0.923 109.744 108.800 0.035 0.000 2.147 166 G HA2 -0.316 3.639 3.960 -0.008 0.000 0.244 166 G HA3 -0.316 3.639 3.960 -0.008 0.000 0.244 166 G C 0.859 175.771 174.900 0.020 0.000 1.005 166 G CA 0.373 45.502 45.100 0.048 0.000 0.713 166 G HN 0.378 nan 8.290 nan 0.000 0.515 167 K N -1.570 118.834 120.400 0.007 0.000 2.361 167 K HA 0.259 4.574 4.320 -0.008 0.000 0.194 167 K C 1.622 178.196 176.600 -0.044 0.000 1.032 167 K CA 0.278 56.558 56.287 -0.012 0.000 1.048 167 K CB 0.274 32.774 32.500 -0.000 0.000 0.842 167 K HN 0.452 nan 8.250 nan 0.000 0.526 168 Y N -0.067 120.102 120.300 -0.220 0.000 2.301 168 Y HA 0.148 4.694 4.550 -0.008 0.000 0.295 168 Y C 0.090 175.670 175.900 -0.533 0.000 1.126 168 Y CA 0.386 58.233 58.100 -0.421 0.000 1.154 168 Y CB 0.562 38.637 38.460 -0.643 0.000 1.075 168 Y HN -0.251 nan 8.280 nan 0.000 0.534 169 F N 1.465 121.374 119.950 -0.069 0.000 2.458 169 F HA 0.281 4.803 4.527 -0.009 0.000 0.330 169 F C 0.336 176.040 175.800 -0.161 0.000 1.082 169 F CA -1.565 56.321 58.000 -0.190 0.000 0.995 169 F CB 0.482 39.220 39.000 -0.436 0.000 1.170 169 F HN 0.040 nan 8.300 nan 0.000 0.478 170 D N 0.086 120.535 120.400 0.082 0.000 2.398 170 D HA 0.019 4.654 4.640 -0.008 0.000 0.264 170 D C 0.968 177.278 176.300 0.017 0.000 1.263 170 D CA -0.343 53.677 54.000 0.034 0.000 1.037 170 D CB 0.137 40.961 40.800 0.041 0.000 1.101 170 D HN 0.641 nan 8.370 nan 0.000 0.551 171 Q N -1.050 118.757 119.800 0.012 0.000 2.297 171 Q HA -0.143 4.192 4.340 -0.008 0.000 0.208 171 Q C 0.169 176.160 176.000 -0.014 0.000 0.981 171 Q CA 1.055 56.862 55.803 0.007 0.000 0.876 171 Q CB -0.037 28.708 28.738 0.012 0.000 0.921 171 Q HN 0.380 nan 8.270 nan 0.000 0.446 172 N N -0.659 118.006 118.700 -0.058 0.000 2.238 172 N HA -0.001 4.734 4.740 -0.008 0.000 0.222 172 N C -0.859 174.404 175.510 -0.411 0.000 1.133 172 N CA -0.054 52.884 53.050 -0.186 0.000 0.854 172 N CB 0.423 38.826 38.487 -0.140 0.000 1.041 172 N HN 0.192 nan 8.380 nan 0.000 0.510 173 Y N 0.472 120.569 120.300 -0.338 0.000 3.689 173 Y HA -0.339 4.206 4.550 -0.008 0.000 0.221 173 Y C -0.554 175.152 175.900 -0.323 0.000 1.247 173 Y CA 0.549 58.411 58.100 -0.397 0.000 1.671 173 Y CB -2.271 35.887 38.460 -0.502 0.000 1.521 173 Y HN 0.338 nan 8.280 nan 0.000 0.632 174 H N -0.950 118.224 119.070 0.174 0.000 2.771 174 H HA 0.671 5.222 4.556 -0.008 0.000 0.367 174 H C -0.014 175.428 175.328 0.190 0.000 1.172 174 H CA -1.336 54.827 56.048 0.192 0.000 1.186 174 H CB 1.027 30.843 29.762 0.091 0.000 1.790 174 H HN 0.039 nan 8.280 nan 0.000 0.556 175 R N 1.366 122.008 120.500 0.237 0.000 2.265 175 R HA 0.053 4.388 4.340 -0.008 0.000 0.314 175 R C 0.543 176.821 176.300 -0.036 0.000 1.053 175 R CA -0.448 55.630 56.100 -0.036 0.000 0.931 175 R CB 1.193 31.411 30.300 -0.137 0.000 1.024 175 R HN 0.434 nan 8.270 nan 0.000 0.457 176 L N 2.571 123.740 121.223 -0.090 0.000 2.046 176 L HA -0.084 4.251 4.340 -0.008 0.000 0.208 176 L C -0.235 176.589 176.870 -0.077 0.000 1.077 176 L CA 1.930 56.731 54.840 -0.065 0.000 0.747 176 L CB -0.125 41.887 42.059 -0.079 0.000 0.896 176 L HN 0.531 nan 8.230 nan 0.000 0.432 177 N N 0.087 118.715 118.700 -0.119 0.000 2.407 177 N HA 0.408 5.143 4.740 -0.008 0.000 0.277 177 N C -0.977 174.465 175.510 -0.113 0.000 0.995 177 N CA -0.432 52.556 53.050 -0.105 0.000 0.903 177 N CB 1.544 39.964 38.487 -0.111 0.000 1.218 177 N HN 0.107 nan 8.380 nan 0.000 0.487 178 K N 0.000 120.356 120.400 -0.074 0.000 2.780 178 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 178 K CA 0.000 56.253 56.287 -0.056 0.000 0.838 178 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543