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 1qxr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYKEPFGVKV DFETGIIEGA KKSVRRLSDM EGYFVDERAW KELVEKEDPV DATA SEQUENCE VYEVYAVEQE EKEGDLNFAT TVLYPGKVGK EFFFTKGHFH AKLDRAEVYV DATA SEQUENCE ALKGKGGMLL QTPEGDAKWI SMEPGTVVYV PPYWAHRTVN IGDEPFIFLA DATA SEQUENCE IYPADAGHDY GTIAEKGFSK IVIEENGEVK VVDNPRW 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 0.000 176.220 176.300 -0.133 0.000 1.140 1 M CA 0.000 55.179 55.300 -0.202 0.000 0.988 1 M CB 0.000 32.553 32.600 -0.078 0.000 1.302 2 Y N 2.811 123.123 120.300 0.019 0.000 2.457 2 Y HA 0.272 4.797 4.550 -0.041 0.000 0.341 2 Y C 0.515 176.434 175.900 0.033 0.000 1.240 2 Y CA -0.089 58.024 58.100 0.022 0.000 1.437 2 Y CB 0.650 39.121 38.460 0.019 0.000 1.328 2 Y HN 0.452 nan 8.280 nan 0.000 0.588 3 K N 1.365 121.896 120.400 0.218 0.000 2.118 3 K HA 0.140 4.435 4.320 -0.042 0.000 0.264 3 K C -0.581 176.111 176.600 0.153 0.000 1.000 3 K CA -0.832 55.548 56.287 0.156 0.000 0.929 3 K CB 0.881 33.465 32.500 0.140 0.000 1.021 3 K HN 0.511 nan 8.250 nan 0.000 0.463 4 E N 2.736 123.033 120.200 0.161 0.000 2.259 4 E HA 0.142 4.467 4.350 -0.042 0.000 0.281 4 E C -2.343 174.380 176.600 0.205 0.000 1.037 4 E CA -1.797 54.700 56.400 0.162 0.000 0.854 4 E CB 0.485 30.280 29.700 0.159 0.000 1.051 4 E HN 0.170 nan 8.360 nan 0.000 0.409 5 P HA 0.254 nan 4.420 nan 0.000 0.272 5 P C -1.125 176.258 177.300 0.139 0.000 1.223 5 P CA -0.063 63.046 63.100 0.015 0.000 0.784 5 P CB 0.295 31.975 31.700 -0.033 0.000 0.923 6 F N -1.932 118.039 119.950 0.034 0.000 2.713 6 F HA 0.786 5.292 4.527 -0.036 0.000 0.311 6 F C -0.586 175.237 175.800 0.038 0.000 1.141 6 F CA -1.140 56.883 58.000 0.038 0.000 0.939 6 F CB 1.035 40.068 39.000 0.054 0.000 1.325 6 F HN 0.403 nan 8.300 nan 0.000 0.453 7 G N 0.539 109.515 108.800 0.293 0.000 2.495 7 G HA2 0.678 4.613 3.960 -0.042 0.000 0.318 7 G HA3 0.678 4.613 3.960 -0.042 0.000 0.318 7 G C -1.700 173.381 174.900 0.301 0.000 1.257 7 G CA -0.912 44.300 45.100 0.187 0.000 0.962 7 G HN 1.419 nan 8.290 nan 0.000 0.483 8 V N -0.817 119.263 119.914 0.277 0.000 2.789 8 V HA 0.733 4.828 4.120 -0.042 0.000 0.311 8 V C -0.319 175.858 176.094 0.139 0.000 1.073 8 V CA -1.596 60.845 62.300 0.235 0.000 0.921 8 V CB 1.710 33.736 31.823 0.338 0.000 1.009 8 V HN 0.800 nan 8.190 nan 0.000 0.426 9 K N 2.939 123.388 120.400 0.081 0.000 2.297 9 K HA 0.603 4.898 4.320 -0.042 0.000 0.286 9 K C -0.978 175.643 176.600 0.036 0.000 1.053 9 K CA -0.240 56.063 56.287 0.027 0.000 0.940 9 K CB 1.212 33.707 32.500 -0.009 0.000 1.019 9 K HN 0.717 nan 8.250 nan 0.000 0.475 10 V N 4.490 124.424 119.914 0.034 0.000 2.417 10 V HA 0.138 4.233 4.120 -0.042 0.000 0.291 10 V C -0.535 175.569 176.094 0.016 0.000 1.024 10 V CA -0.851 61.500 62.300 0.084 0.000 0.861 10 V CB 1.474 33.439 31.823 0.238 0.000 0.985 10 V HN 0.832 nan 8.190 nan 0.000 0.436 11 D N 4.046 124.459 120.400 0.022 0.000 2.347 11 D HA 0.219 4.834 4.640 -0.042 0.000 0.235 11 D C 0.590 176.994 176.300 0.173 0.000 1.149 11 D CA -0.345 53.655 54.000 0.001 0.000 0.850 11 D CB 0.948 41.729 40.800 -0.030 0.000 1.061 11 D HN 0.311 nan 8.370 nan 0.000 0.487 12 F N 1.927 121.859 119.950 -0.030 0.000 2.451 12 F HA -0.031 4.474 4.527 -0.038 0.000 0.299 12 F C 2.033 177.821 175.800 -0.021 0.000 1.101 12 F CA 0.412 58.397 58.000 -0.024 0.000 1.436 12 F CB -0.266 38.728 39.000 -0.011 0.000 1.074 12 F HN 0.431 nan 8.300 nan 0.000 0.553 13 E N -0.549 119.745 120.200 0.156 0.000 2.122 13 E HA -0.054 4.271 4.350 -0.042 0.000 0.190 13 E C 2.206 178.842 176.600 0.059 0.000 0.977 13 E CA 1.684 58.138 56.400 0.091 0.000 0.820 13 E CB -0.538 29.199 29.700 0.061 0.000 0.770 13 E HN 0.415 nan 8.360 nan 0.000 0.462 14 T N -4.051 110.526 114.554 0.038 0.000 2.985 14 T HA 0.330 4.655 4.350 -0.042 0.000 0.254 14 T C 1.541 176.223 174.700 -0.030 0.000 1.021 14 T CA 0.684 62.792 62.100 0.014 0.000 0.957 14 T CB 0.655 69.523 68.868 0.000 0.000 1.047 14 T HN 0.191 nan 8.240 nan 0.000 0.511 15 G N 1.798 110.574 108.800 -0.039 0.000 2.189 15 G HA2 -0.240 3.695 3.960 -0.042 0.000 0.267 15 G HA3 -0.240 3.695 3.960 -0.042 0.000 0.267 15 G C 0.106 174.820 174.900 -0.310 0.000 0.975 15 G CA 0.244 45.287 45.100 -0.095 0.000 0.644 15 G HN 0.672 nan 8.290 nan 0.000 0.537 16 I N 1.357 121.692 120.570 -0.392 0.000 2.556 16 I HA 0.274 4.419 4.170 -0.042 0.000 0.284 16 I C 0.791 176.674 176.117 -0.391 0.000 1.114 16 I CA 0.036 60.904 61.300 -0.721 0.000 1.418 16 I CB 0.626 38.367 38.000 -0.433 0.000 1.394 16 I HN 0.027 nan 8.210 nan 0.000 0.552 17 I N 6.590 126.921 120.570 -0.397 0.000 2.362 17 I HA 0.228 4.373 4.170 -0.042 0.000 0.289 17 I C 0.150 176.260 176.117 -0.012 0.000 0.994 17 I CA -0.748 60.513 61.300 -0.065 0.000 1.158 17 I CB 1.121 39.173 38.000 0.087 0.000 1.315 17 I HN 0.549 nan 8.210 nan 0.000 0.451 18 E N 4.373 124.585 120.200 0.020 0.000 2.452 18 E HA 0.139 4.464 4.350 -0.042 0.000 0.261 18 E C 1.110 177.732 176.600 0.037 0.000 0.987 18 E CA 0.682 57.098 56.400 0.027 0.000 0.926 18 E CB 0.406 30.126 29.700 0.032 0.000 0.934 18 E HN 0.976 nan 8.360 nan 0.000 0.452 19 G N 1.777 110.585 108.800 0.014 0.000 2.189 19 G HA2 -0.338 3.597 3.960 -0.042 0.000 0.267 19 G HA3 -0.338 3.597 3.960 -0.042 0.000 0.267 19 G C 0.356 175.242 174.900 -0.022 0.000 0.975 19 G CA 0.177 45.261 45.100 -0.026 0.000 0.644 19 G HN 0.790 nan 8.290 nan 0.000 0.537 20 A N -0.284 122.560 122.820 0.039 0.000 2.304 20 A HA 0.700 4.995 4.320 -0.042 0.000 0.271 20 A C 0.536 178.161 177.584 0.067 0.000 1.091 20 A CA 0.455 52.522 52.037 0.051 0.000 0.812 20 A CB 0.606 19.691 19.000 0.141 0.000 1.056 20 A HN 0.772 nan 8.150 nan 0.000 0.489 21 K N 1.497 121.913 120.400 0.027 0.000 2.234 21 K HA 0.294 4.589 4.320 -0.042 0.000 0.277 21 K C -0.317 176.265 176.600 -0.030 0.000 1.038 21 K CA -0.371 55.918 56.287 0.003 0.000 0.888 21 K CB 0.619 33.111 32.500 -0.013 0.000 1.091 21 K HN 0.635 nan 8.250 nan 0.000 0.467 22 K N 2.184 122.537 120.400 -0.079 0.000 2.144 22 K HA 0.182 4.477 4.320 -0.042 0.000 0.270 22 K C -1.067 175.423 176.600 -0.184 0.000 1.005 22 K CA -0.378 55.768 56.287 -0.236 0.000 0.932 22 K CB 1.255 33.588 32.500 -0.278 0.000 1.021 22 K HN 0.536 nan 8.250 nan 0.000 0.462 23 S N 1.820 117.383 115.700 -0.228 0.000 2.557 23 S HA 0.443 4.888 4.470 -0.042 0.000 0.291 23 S C -1.484 172.992 174.600 -0.206 0.000 1.116 23 S CA -0.752 57.345 58.200 -0.171 0.000 0.992 23 S CB 1.727 64.853 63.200 -0.124 0.000 1.028 23 S HN 0.350 nan 8.310 nan 0.000 0.484 24 V N 4.547 124.347 119.914 -0.191 0.000 2.487 24 V HA 0.599 4.694 4.120 -0.042 0.000 0.298 24 V C -0.610 175.325 176.094 -0.264 0.000 1.028 24 V CA -0.875 61.303 62.300 -0.203 0.000 0.860 24 V CB 1.747 33.486 31.823 -0.139 0.000 0.991 24 V HN 0.650 nan 8.190 nan 0.000 0.427 25 R N 3.800 124.052 120.500 -0.413 0.000 2.310 25 R HA 0.574 4.889 4.340 -0.042 0.000 0.324 25 R C -0.256 175.851 176.300 -0.321 0.000 0.955 25 R CA -0.541 55.273 56.100 -0.476 0.000 0.830 25 R CB 1.600 31.325 30.300 -0.959 0.000 1.154 25 R HN 0.652 nan 8.270 nan 0.000 0.458 26 R N 1.197 121.584 120.500 -0.189 0.000 2.549 26 R HA 0.213 4.528 4.340 -0.042 0.000 0.267 26 R C 1.449 177.701 176.300 -0.080 0.000 1.045 26 R CA -0.762 55.263 56.100 -0.125 0.000 1.115 26 R CB 0.689 30.933 30.300 -0.094 0.000 1.121 26 R HN 0.245 nan 8.270 nan 0.000 0.543 27 L N 1.285 122.456 121.223 -0.087 0.000 2.081 27 L HA -0.232 4.083 4.340 -0.042 0.000 0.212 27 L C 1.860 178.848 176.870 0.197 0.000 1.080 27 L CA 2.128 56.964 54.840 -0.007 0.000 0.754 27 L CB -0.611 41.346 42.059 -0.170 0.000 0.893 27 L HN 0.821 nan 8.230 nan 0.000 0.433 28 S N -1.783 113.949 115.700 0.053 0.000 2.419 28 S HA -0.176 4.269 4.470 -0.042 0.000 0.235 28 S C 1.531 176.309 174.600 0.298 0.000 1.019 28 S CA 1.184 59.491 58.200 0.177 0.000 0.982 28 S CB -0.692 62.522 63.200 0.023 0.000 0.789 28 S HN 0.527 nan 8.310 nan 0.000 0.490 29 D N 1.246 121.737 120.400 0.152 0.000 2.378 29 D HA 0.095 4.710 4.640 -0.042 0.000 0.227 29 D C 0.352 176.727 176.300 0.125 0.000 1.012 29 D CA 0.719 54.773 54.000 0.090 0.000 0.905 29 D CB -0.067 40.708 40.800 -0.041 0.000 0.895 29 D HN 0.519 nan 8.370 nan 0.000 0.532 30 M N 0.957 120.717 119.600 0.266 0.000 3.080 30 M HA 0.150 4.605 4.480 -0.042 0.000 0.288 30 M C -0.078 176.391 176.300 0.281 0.000 1.224 30 M CA -0.281 55.160 55.300 0.234 0.000 0.787 30 M CB 1.309 33.990 32.600 0.134 0.000 1.368 30 M HN -0.220 nan 8.290 nan 0.000 0.511 31 E N 0.502 120.772 120.200 0.116 0.000 2.338 31 E HA 0.365 4.690 4.350 -0.042 0.000 0.272 31 E C 1.120 177.587 176.600 -0.220 0.000 1.029 31 E CA 0.768 56.925 56.400 -0.406 0.000 0.872 31 E CB 0.713 30.277 29.700 -0.227 0.000 1.015 31 E HN 0.691 nan 8.360 nan 0.000 0.417 32 G N 3.325 111.894 108.800 -0.386 0.000 2.159 32 G HA2 -0.323 3.611 3.960 -0.042 0.000 0.256 32 G HA3 -0.323 3.611 3.960 -0.042 0.000 0.256 32 G C 0.276 175.035 174.900 -0.234 0.000 0.977 32 G CA 0.566 45.513 45.100 -0.255 0.000 0.652 32 G HN 0.660 nan 8.290 nan 0.000 0.531 33 Y N -0.841 119.385 120.300 -0.124 0.000 2.389 33 Y HA 0.491 5.017 4.550 -0.041 0.000 0.292 33 Y C 1.506 177.382 175.900 -0.040 0.000 1.117 33 Y CA 0.358 58.427 58.100 -0.052 0.000 1.195 33 Y CB 0.219 38.640 38.460 -0.065 0.000 1.076 33 Y HN 0.230 nan 8.280 nan 0.000 0.548 34 F N -1.252 118.838 119.950 0.233 0.000 2.377 34 F HA 0.235 4.737 4.527 -0.042 0.000 0.328 34 F C 1.080 176.966 175.800 0.145 0.000 1.094 34 F CA -0.554 57.585 58.000 0.232 0.000 1.093 34 F CB 0.903 40.003 39.000 0.167 0.000 1.214 34 F HN -0.389 nan 8.300 nan 0.000 0.518 35 V N -0.165 119.958 119.914 0.348 0.000 2.453 35 V HA -0.189 3.905 4.120 -0.042 0.000 0.247 35 V C 0.795 176.998 176.094 0.182 0.000 1.048 35 V CA 1.562 63.991 62.300 0.215 0.000 1.049 35 V CB -0.387 31.549 31.823 0.189 0.000 0.672 35 V HN 0.683 nan 8.190 nan 0.000 0.457 36 D N 0.402 120.928 120.400 0.210 0.000 2.522 36 D HA 0.043 4.658 4.640 -0.042 0.000 0.218 36 D C 1.382 177.801 176.300 0.199 0.000 1.149 36 D CA 0.028 54.126 54.000 0.163 0.000 0.981 36 D CB 0.623 41.502 40.800 0.131 0.000 1.041 36 D HN 0.377 nan 8.370 nan 0.000 0.518 37 E N 2.736 123.041 120.200 0.175 0.000 2.160 37 E HA -0.205 4.120 4.350 -0.042 0.000 0.195 37 E C 1.498 178.256 176.600 0.265 0.000 0.991 37 E CA 0.733 57.260 56.400 0.212 0.000 0.810 37 E CB 0.377 30.153 29.700 0.126 0.000 0.742 37 E HN 0.446 nan 8.360 nan 0.000 0.466 38 R N -0.345 120.258 120.500 0.172 0.000 2.066 38 R HA -0.089 4.226 4.340 -0.042 0.000 0.232 38 R C 2.387 178.760 176.300 0.122 0.000 1.131 38 R CA 1.147 57.327 56.100 0.133 0.000 0.955 38 R CB -0.242 30.108 30.300 0.083 0.000 0.851 38 R HN 0.105 nan 8.270 nan 0.000 0.432 39 A N 0.074 122.962 122.820 0.113 0.000 1.972 39 A HA -0.202 4.093 4.320 -0.042 0.000 0.219 39 A C 1.824 179.457 177.584 0.081 0.000 1.169 39 A CA 1.122 53.199 52.037 0.066 0.000 0.635 39 A CB -0.749 18.274 19.000 0.039 0.000 0.810 39 A HN 0.609 nan 8.150 nan 0.000 0.446 40 W N 0.681 121.966 121.300 -0.025 0.000 2.353 40 W HA -0.180 4.454 4.660 -0.043 0.000 0.319 40 W C 2.192 178.705 176.519 -0.009 0.000 1.207 40 W CA 2.218 59.542 57.345 -0.036 0.000 1.291 40 W CB -0.217 29.269 29.460 0.043 0.000 1.159 40 W HN 0.215 nan 8.180 nan 0.000 0.478 41 K N 0.078 120.588 120.400 0.183 0.000 2.103 41 K HA -0.297 3.998 4.320 -0.042 0.000 0.207 41 K C 2.059 178.550 176.600 -0.181 0.000 1.048 41 K CA 2.075 58.313 56.287 -0.082 0.000 0.930 41 K CB -0.326 32.287 32.500 0.187 0.000 0.716 41 K HN 0.336 nan 8.250 nan 0.000 0.444 42 E N 0.429 120.577 120.200 -0.087 0.000 2.047 42 E HA -0.210 4.115 4.350 -0.042 0.000 0.191 42 E C 1.902 178.415 176.600 -0.145 0.000 0.987 42 E CA 1.019 57.365 56.400 -0.090 0.000 0.799 42 E CB -0.195 29.480 29.700 -0.042 0.000 0.752 42 E HN 0.132 nan 8.360 nan 0.000 0.449 43 L N 0.366 121.482 121.223 -0.177 0.000 2.083 43 L HA -0.100 4.214 4.340 -0.042 0.000 0.209 43 L C 2.285 178.999 176.870 -0.259 0.000 1.083 43 L CA 1.276 56.005 54.840 -0.184 0.000 0.752 43 L CB -0.519 41.448 42.059 -0.154 0.000 0.899 43 L HN 0.177 nan 8.230 nan 0.000 0.433 44 V N -0.486 119.162 119.914 -0.444 0.000 2.261 44 V HA -0.285 3.810 4.120 -0.042 0.000 0.246 44 V C 2.462 178.386 176.094 -0.284 0.000 1.047 44 V CA 1.921 63.937 62.300 -0.473 0.000 1.015 44 V CB -0.533 30.787 31.823 -0.838 0.000 0.642 44 V HN 0.467 nan 8.190 nan 0.000 0.446 45 E N -0.142 119.911 120.200 -0.245 0.000 2.058 45 E HA -0.260 4.065 4.350 -0.042 0.000 0.194 45 E C 2.335 178.866 176.600 -0.116 0.000 0.997 45 E CA 1.449 57.760 56.400 -0.149 0.000 0.801 45 E CB -0.186 29.446 29.700 -0.113 0.000 0.746 45 E HN 0.452 nan 8.360 nan 0.000 0.450 46 K N 0.417 120.749 120.400 -0.114 0.000 1.991 46 K HA -0.222 4.073 4.320 -0.042 0.000 0.212 46 K C 1.760 178.310 176.600 -0.083 0.000 1.049 46 K CA 2.091 58.327 56.287 -0.086 0.000 0.932 46 K CB 0.115 32.567 32.500 -0.079 0.000 0.717 46 K HN 0.219 nan 8.250 nan 0.000 0.441 47 E N -1.509 118.633 120.200 -0.097 0.000 2.633 47 E HA 0.010 4.335 4.350 -0.042 0.000 0.222 47 E C -0.531 176.013 176.600 -0.095 0.000 0.899 47 E CA 0.092 56.442 56.400 -0.083 0.000 1.292 47 E CB 0.209 29.872 29.700 -0.062 0.000 1.257 47 E HN 0.083 nan 8.360 nan 0.000 0.626 48 D N 2.896 123.216 120.400 -0.133 0.000 2.802 48 D HA -0.107 4.507 4.640 -0.042 0.000 0.229 48 D C -2.147 174.094 176.300 -0.097 0.000 1.203 48 D CA 0.604 54.517 54.000 -0.147 0.000 0.712 48 D CB -0.109 40.607 40.800 -0.140 0.000 0.973 48 D HN 0.261 nan 8.370 nan 0.000 0.407 49 P HA 0.062 nan 4.420 nan 0.000 0.272 49 P C 0.019 177.293 177.300 -0.044 0.000 1.240 49 P CA -0.550 62.538 63.100 -0.020 0.000 0.791 49 P CB 0.700 32.458 31.700 0.096 0.000 0.978 50 V N 2.434 122.310 119.914 -0.064 0.000 2.508 50 V HA -0.037 4.058 4.120 -0.042 0.000 0.281 50 V C 1.789 177.913 176.094 0.050 0.000 1.041 50 V CA 0.246 62.507 62.300 -0.065 0.000 1.016 50 V CB 0.919 32.668 31.823 -0.123 0.000 0.984 50 V HN 0.338 nan 8.190 nan 0.000 0.478 51 V N 5.261 125.167 119.914 -0.013 0.000 2.500 51 V HA 0.092 4.187 4.120 -0.042 0.000 0.243 51 V C 0.279 176.645 176.094 0.454 0.000 1.039 51 V CA 1.200 63.518 62.300 0.031 0.000 1.053 51 V CB -0.537 31.172 31.823 -0.191 0.000 0.695 51 V HN 0.946 nan 8.190 nan 0.000 0.463 52 Y N -1.880 118.532 120.300 0.186 0.000 2.656 52 Y HA 0.780 5.305 4.550 -0.041 0.000 0.334 52 Y C -1.073 174.897 175.900 0.115 0.000 1.179 52 Y CA -1.600 56.611 58.100 0.184 0.000 1.050 52 Y CB 1.105 39.628 38.460 0.106 0.000 1.308 52 Y HN 0.002 nan 8.280 nan 0.000 0.456 53 E N 1.282 121.599 120.200 0.195 0.000 2.266 53 E HA 0.690 5.015 4.350 -0.042 0.000 0.268 53 E C -1.640 174.953 176.600 -0.011 0.000 0.879 53 E CA -1.243 55.157 56.400 0.001 0.000 0.762 53 E CB 3.237 32.934 29.700 -0.004 0.000 1.199 53 E HN 0.515 nan 8.360 nan 0.000 0.422 54 V N 2.666 122.508 119.914 -0.120 0.000 2.604 54 V HA 0.364 4.459 4.120 -0.042 0.000 0.305 54 V C -1.299 174.653 176.094 -0.236 0.000 1.043 54 V CA -0.835 61.434 62.300 -0.051 0.000 0.888 54 V CB 0.997 32.861 31.823 0.069 0.000 0.995 54 V HN 0.616 nan 8.190 nan 0.000 0.429 55 Y N 2.578 122.893 120.300 0.024 0.000 2.388 55 Y HA 0.728 5.250 4.550 -0.046 0.000 0.328 55 Y C 0.390 176.296 175.900 0.010 0.000 0.963 55 Y CA -0.412 57.698 58.100 0.016 0.000 1.240 55 Y CB 1.805 40.277 38.460 0.020 0.000 1.118 55 Y HN 0.739 nan 8.280 nan 0.000 0.484 56 A N 2.758 125.634 122.820 0.093 0.000 2.330 56 A HA 0.827 5.121 4.320 -0.042 0.000 0.327 56 A C -1.209 176.313 177.584 -0.103 0.000 1.155 56 A CA -0.712 51.344 52.037 0.031 0.000 0.803 56 A CB 0.993 20.044 19.000 0.086 0.000 1.208 56 A HN 0.473 nan 8.150 nan 0.000 0.477 57 V N 3.483 123.196 119.914 -0.335 0.000 2.325 57 V HA 0.323 4.418 4.120 -0.042 0.000 0.280 57 V C -0.317 175.564 176.094 -0.356 0.000 1.016 57 V CA -0.276 61.761 62.300 -0.437 0.000 0.818 57 V CB 0.703 31.992 31.823 -0.891 0.000 1.019 57 V HN 0.994 nan 8.190 nan 0.000 0.434 58 E N 3.451 123.567 120.200 -0.140 0.000 2.244 58 E HA 0.625 4.950 4.350 -0.042 0.000 0.266 58 E C -1.012 175.577 176.600 -0.017 0.000 0.914 58 E CA -0.962 55.394 56.400 -0.073 0.000 0.794 58 E CB 2.201 31.908 29.700 0.010 0.000 1.210 58 E HN 0.468 nan 8.360 nan 0.000 0.414 59 Q N 0.927 120.724 119.800 -0.005 0.000 2.252 59 Q HA 0.304 4.619 4.340 -0.042 0.000 0.256 59 Q C -0.566 175.449 176.000 0.026 0.000 1.020 59 Q CA -0.842 54.977 55.803 0.027 0.000 0.913 59 Q CB 0.930 29.689 28.738 0.036 0.000 1.286 59 Q HN 0.453 nan 8.270 nan 0.000 0.480 60 E N 1.326 121.545 120.200 0.032 0.000 2.415 60 E HA -0.061 4.264 4.350 -0.042 0.000 0.262 60 E C -0.525 176.091 176.600 0.027 0.000 1.038 60 E CA 0.156 56.575 56.400 0.031 0.000 0.921 60 E CB 0.453 30.171 29.700 0.030 0.000 0.950 60 E HN 0.424 nan 8.360 nan 0.000 0.438 61 E N 3.127 123.346 120.200 0.031 0.000 1.985 61 E HA 0.047 4.372 4.350 -0.042 0.000 0.268 61 E C -0.947 175.665 176.600 0.020 0.000 1.219 61 E CA 0.026 56.442 56.400 0.027 0.000 0.942 61 E CB 0.262 29.983 29.700 0.036 0.000 1.045 61 E HN 0.133 nan 8.360 nan 0.000 0.413 62 K N 3.183 123.591 120.400 0.013 0.000 2.501 62 K HA 0.205 4.500 4.320 -0.042 0.000 0.252 62 K C -1.147 175.457 176.600 0.006 0.000 0.934 62 K CA -0.652 55.643 56.287 0.013 0.000 0.797 62 K CB 1.643 34.154 32.500 0.018 0.000 1.270 62 K HN 0.438 nan 8.250 nan 0.000 0.431 63 E N 0.656 120.860 120.200 0.006 0.000 2.502 63 E HA 0.067 4.392 4.350 -0.042 0.000 0.261 63 E C 0.756 177.358 176.600 0.003 0.000 0.974 63 E CA 1.474 57.875 56.400 0.003 0.000 0.936 63 E CB 0.357 30.061 29.700 0.006 0.000 0.926 63 E HN 0.849 nan 8.360 nan 0.000 0.459 64 G N 2.923 111.722 108.800 -0.002 0.000 2.253 64 G HA2 -0.254 3.681 3.960 -0.042 0.000 0.251 64 G HA3 -0.254 3.681 3.960 -0.042 0.000 0.251 64 G C 0.240 175.137 174.900 -0.006 0.000 0.998 64 G CA 0.272 45.371 45.100 -0.002 0.000 0.621 64 G HN 0.603 nan 8.290 nan 0.000 0.524 65 D N 0.105 120.501 120.400 -0.007 0.000 2.387 65 D HA 0.715 5.330 4.640 -0.042 0.000 0.251 65 D C 0.451 176.732 176.300 -0.031 0.000 1.141 65 D CA -0.114 53.880 54.000 -0.009 0.000 0.987 65 D CB 0.829 41.631 40.800 0.003 0.000 1.116 65 D HN 0.286 nan 8.370 nan 0.000 0.491 66 L N 1.896 123.099 121.223 -0.035 0.000 2.422 66 L HA 0.402 4.717 4.340 -0.042 0.000 0.264 66 L C -0.434 176.381 176.870 -0.093 0.000 0.984 66 L CA -1.018 53.779 54.840 -0.071 0.000 0.819 66 L CB 2.041 44.080 42.059 -0.033 0.000 1.330 66 L HN 0.214 nan 8.230 nan 0.000 0.410 67 N N 1.793 120.299 118.700 -0.324 0.000 2.443 67 N HA 0.744 5.459 4.740 -0.042 0.000 0.293 67 N C -1.124 174.178 175.510 -0.347 0.000 1.159 67 N CA -0.275 52.487 53.050 -0.479 0.000 0.904 67 N CB 1.953 39.841 38.487 -0.999 0.000 1.214 67 N HN 0.422 nan 8.380 nan 0.000 0.513 68 F N -1.751 118.062 119.950 -0.229 0.000 2.613 68 F HA 0.919 5.450 4.527 0.005 0.000 0.310 68 F C -1.075 174.827 175.800 0.169 0.000 1.085 68 F CA -1.279 56.717 58.000 -0.007 0.000 0.945 68 F CB 1.362 40.367 39.000 0.008 0.000 1.298 68 F HN 0.488 nan 8.300 nan 0.000 0.455 69 A N 1.160 124.206 122.820 0.377 0.000 2.566 69 A HA 0.716 5.011 4.320 -0.042 0.000 0.297 69 A C -0.743 176.968 177.584 0.212 0.000 1.059 69 A CA -0.399 51.792 52.037 0.258 0.000 0.691 69 A CB 1.157 20.334 19.000 0.294 0.000 1.282 69 A HN 1.188 nan 8.150 nan 0.000 0.401 70 T N -0.477 114.177 114.554 0.167 0.000 2.934 70 T HA 0.793 5.118 4.350 -0.042 0.000 0.283 70 T C -0.036 174.629 174.700 -0.058 0.000 1.005 70 T CA -0.481 61.634 62.100 0.025 0.000 1.041 70 T CB 1.520 70.407 68.868 0.032 0.000 1.042 70 T HN 0.639 nan 8.240 nan 0.000 0.505 71 T N 1.272 115.559 114.554 -0.446 0.000 2.861 71 T HA 0.536 4.861 4.350 -0.042 0.000 0.287 71 T C -0.732 173.629 174.700 -0.565 0.000 1.003 71 T CA -0.631 61.167 62.100 -0.504 0.000 0.977 71 T CB 1.515 69.885 68.868 -0.831 0.000 0.996 71 T HN 0.582 nan 8.240 nan 0.000 0.448 72 V N 4.417 124.182 119.914 -0.249 0.000 2.313 72 V HA 0.398 4.493 4.120 -0.042 0.000 0.278 72 V C -0.197 175.711 176.094 -0.311 0.000 1.017 72 V CA -0.733 61.380 62.300 -0.312 0.000 0.823 72 V CB 1.169 32.850 31.823 -0.235 0.000 1.010 72 V HN 0.710 nan 8.190 nan 0.000 0.443 73 L N 5.991 127.091 121.223 -0.206 0.000 2.255 73 L HA 0.519 4.834 4.340 -0.042 0.000 0.289 73 L C -0.673 176.246 176.870 0.082 0.000 1.046 73 L CA -0.460 54.430 54.840 0.084 0.000 0.816 73 L CB 0.844 43.094 42.059 0.319 0.000 1.197 73 L HN 0.538 nan 8.230 nan 0.000 0.427 74 Y N 5.719 126.240 120.300 0.368 0.000 2.326 74 Y HA 0.227 4.755 4.550 -0.036 0.000 0.333 74 Y C -1.716 174.420 175.900 0.392 0.000 1.240 74 Y CA -1.935 56.374 58.100 0.347 0.000 1.365 74 Y CB 0.048 38.698 38.460 0.316 0.000 1.289 74 Y HN 0.469 nan 8.280 nan 0.000 0.548 75 P HA 0.402 nan 4.420 nan 0.000 0.279 75 P C -0.249 176.963 177.300 -0.147 0.000 1.239 75 P CA -0.035 63.166 63.100 0.167 0.000 0.789 75 P CB 1.496 33.273 31.700 0.128 0.000 0.933 76 G N 1.153 109.670 108.800 -0.471 0.000 2.325 76 G HA2 0.370 4.305 3.960 -0.042 0.000 0.297 76 G HA3 0.370 4.305 3.960 -0.042 0.000 0.297 76 G C -2.030 172.312 174.900 -0.929 0.000 1.448 76 G CA -0.732 43.629 45.100 -1.232 0.000 0.838 76 G HN 0.424 nan 8.290 nan 0.000 0.579 77 K N -0.483 119.493 120.400 -0.706 0.000 2.469 77 K HA 0.628 4.923 4.320 -0.042 0.000 0.254 77 K C -1.135 175.361 176.600 -0.173 0.000 0.939 77 K CA -0.885 55.223 56.287 -0.299 0.000 0.812 77 K CB 3.147 35.465 32.500 -0.303 0.000 1.301 77 K HN 0.292 nan 8.250 nan 0.000 0.433 78 V N 3.089 122.937 119.914 -0.110 0.000 2.294 78 V HA 0.317 4.412 4.120 -0.042 0.000 0.272 78 V C 0.894 176.953 176.094 -0.058 0.000 1.027 78 V CA 0.431 62.626 62.300 -0.176 0.000 0.823 78 V CB 0.027 31.476 31.823 -0.623 0.000 1.030 78 V HN 1.154 nan 8.190 nan 0.000 0.457 79 G N 5.763 114.529 108.800 -0.056 0.000 2.601 79 G HA2 -0.334 3.601 3.960 -0.042 0.000 0.306 79 G HA3 -0.334 3.601 3.960 -0.042 0.000 0.306 79 G C 0.878 175.729 174.900 -0.082 0.000 1.172 79 G CA 0.818 45.897 45.100 -0.036 0.000 0.966 79 G HN 0.582 nan 8.290 nan 0.000 0.542 80 K N 1.331 121.694 120.400 -0.062 0.000 2.361 80 K HA 0.231 4.525 4.320 -0.042 0.000 0.194 80 K C 0.856 177.337 176.600 -0.199 0.000 1.032 80 K CA 0.153 56.359 56.287 -0.134 0.000 1.048 80 K CB 0.501 32.954 32.500 -0.078 0.000 0.842 80 K HN 0.505 nan 8.250 nan 0.000 0.526 81 E N 0.895 121.070 120.200 -0.042 0.000 2.229 81 E HA 0.138 4.462 4.350 -0.042 0.000 0.283 81 E C -0.884 175.781 176.600 0.107 0.000 1.030 81 E CA -0.470 55.993 56.400 0.104 0.000 0.836 81 E CB 0.547 30.483 29.700 0.393 0.000 1.068 81 E HN -0.064 nan 8.360 nan 0.000 0.401 82 F N 2.987 123.084 119.950 0.245 0.000 2.506 82 F HA 0.034 4.538 4.527 -0.039 0.000 0.351 82 F C 0.826 176.887 175.800 0.434 0.000 1.136 82 F CA -0.388 57.757 58.000 0.241 0.000 1.298 82 F CB 0.341 39.453 39.000 0.187 0.000 1.145 82 F HN 0.413 nan 8.300 nan 0.000 0.593 83 F N 3.353 123.517 119.950 0.356 0.000 2.629 83 F HA 0.064 4.565 4.527 -0.043 0.000 0.377 83 F C 0.153 176.156 175.800 0.338 0.000 1.101 83 F CA -0.459 57.705 58.000 0.273 0.000 1.301 83 F CB -0.647 38.508 39.000 0.259 0.000 1.062 83 F HN 0.262 nan 8.300 nan 0.000 0.583 84 F N -0.997 119.235 119.950 0.469 0.000 2.662 84 F HA 0.633 5.134 4.527 -0.044 0.000 0.312 84 F C -0.508 175.299 175.800 0.012 0.000 1.113 84 F CA -1.779 56.338 58.000 0.195 0.000 0.951 84 F CB 0.215 39.264 39.000 0.082 0.000 1.344 84 F HN 0.357 nan 8.300 nan 0.000 0.462 85 T N -1.628 113.027 114.554 0.168 0.000 2.882 85 T HA 0.308 4.632 4.350 -0.042 0.000 0.287 85 T C 0.742 175.524 174.700 0.137 0.000 1.014 85 T CA -0.609 61.326 62.100 -0.275 0.000 1.049 85 T CB 1.317 69.955 68.868 -0.383 0.000 1.001 85 T HN 0.794 nan 8.240 nan 0.000 0.525 86 K N 1.030 121.525 120.400 0.158 0.000 2.074 86 K HA 0.106 4.401 4.320 -0.042 0.000 0.209 86 K C 1.217 177.993 176.600 0.294 0.000 1.048 86 K CA 1.181 57.529 56.287 0.101 0.000 0.926 86 K CB -0.893 31.633 32.500 0.043 0.000 0.713 86 K HN 1.109 nan 8.250 nan 0.000 0.444 87 G N 1.787 110.756 108.800 0.281 0.000 2.721 87 G HA2 -0.168 3.766 3.960 -0.042 0.000 0.686 87 G HA3 -0.168 3.766 3.960 -0.042 0.000 0.686 87 G C -0.880 174.149 174.900 0.215 0.000 1.236 87 G CA -0.190 45.015 45.100 0.175 0.000 0.786 87 G HN 0.538 nan 8.290 nan 0.000 0.616 88 H N -0.680 118.248 119.070 -0.238 0.000 2.987 88 H HA 0.658 5.186 4.556 -0.047 0.000 0.316 88 H C -1.447 173.563 175.328 -0.530 0.000 1.380 88 H CA -1.132 54.689 56.048 -0.379 0.000 1.160 88 H CB 0.726 30.060 29.762 -0.714 0.000 1.865 88 H HN 0.534 nan 8.280 nan 0.000 0.521 89 F N 0.454 120.303 119.950 -0.169 0.000 2.408 89 F HA 0.330 4.833 4.527 -0.041 0.000 0.325 89 F C 1.025 176.813 175.800 -0.020 0.000 1.082 89 F CA -0.306 57.593 58.000 -0.169 0.000 1.032 89 F CB 0.866 39.825 39.000 -0.069 0.000 1.259 89 F HN 0.490 nan 8.300 nan 0.000 0.503 90 H N -0.083 119.173 119.070 0.310 0.000 2.562 90 H HA 0.337 4.865 4.556 -0.046 0.000 0.352 90 H C 0.702 176.094 175.328 0.106 0.000 1.125 90 H CA -0.040 56.109 56.048 0.167 0.000 1.379 90 H CB 1.256 31.085 29.762 0.112 0.000 1.464 90 H HN 0.763 nan 8.280 nan 0.000 0.563 91 A N 3.199 126.127 122.820 0.181 0.000 1.908 91 A HA -0.133 4.162 4.320 -0.042 0.000 0.218 91 A C 0.848 178.480 177.584 0.080 0.000 1.181 91 A CA 1.201 53.301 52.037 0.106 0.000 0.627 91 A CB -0.141 18.907 19.000 0.079 0.000 0.818 91 A HN 0.625 nan 8.150 nan 0.000 0.445 92 K N 0.842 121.284 120.400 0.071 0.000 2.206 92 K HA 0.390 4.684 4.320 -0.042 0.000 0.268 92 K C 0.372 176.995 176.600 0.039 0.000 1.111 92 K CA -0.294 56.011 56.287 0.031 0.000 0.955 92 K CB 0.658 33.156 32.500 -0.004 0.000 1.406 92 K HN 0.358 nan 8.250 nan 0.000 0.427 93 L N 1.644 122.883 121.223 0.026 0.000 2.064 93 L HA -0.288 4.027 4.340 -0.042 0.000 0.216 93 L C 1.711 178.421 176.870 -0.267 0.000 1.077 93 L CA 1.680 56.512 54.840 -0.012 0.000 0.766 93 L CB -0.232 41.854 42.059 0.045 0.000 0.890 93 L HN 0.679 nan 8.230 nan 0.000 0.435 94 D N -1.268 118.874 120.400 -0.431 0.000 2.336 94 D HA -0.069 4.546 4.640 -0.042 0.000 0.229 94 D C 0.640 176.822 176.300 -0.197 0.000 1.061 94 D CA -0.002 53.641 54.000 -0.594 0.000 0.875 94 D CB -0.177 40.331 40.800 -0.488 0.000 0.904 94 D HN -0.001 nan 8.370 nan 0.000 0.525 95 R N 0.746 121.207 120.500 -0.066 0.000 2.389 95 R HA 0.633 4.948 4.340 -0.042 0.000 0.295 95 R C 0.217 176.559 176.300 0.071 0.000 1.075 95 R CA -0.352 55.710 56.100 -0.064 0.000 1.005 95 R CB 0.787 30.924 30.300 -0.271 0.000 0.987 95 R HN 0.189 nan 8.270 nan 0.000 0.452 96 A N 1.930 124.768 122.820 0.030 0.000 2.239 96 A HA 0.620 4.915 4.320 -0.042 0.000 0.303 96 A C -0.561 177.066 177.584 0.071 0.000 1.114 96 A CA -0.261 51.793 52.037 0.028 0.000 0.871 96 A CB 0.693 19.688 19.000 -0.008 0.000 1.201 96 A HN 0.683 nan 8.150 nan 0.000 0.506 97 E N -1.254 118.938 120.200 -0.012 0.000 2.390 97 E HA 0.573 4.898 4.350 -0.042 0.000 0.277 97 E C -2.123 174.506 176.600 0.047 0.000 0.939 97 E CA -0.527 55.917 56.400 0.073 0.000 0.769 97 E CB 2.273 32.048 29.700 0.126 0.000 1.251 97 E HN 0.412 nan 8.360 nan 0.000 0.450 98 V N 3.441 123.429 119.914 0.123 0.000 2.531 98 V HA 0.428 4.523 4.120 -0.042 0.000 0.301 98 V C -1.367 174.808 176.094 0.135 0.000 1.034 98 V CA -0.631 61.752 62.300 0.139 0.000 0.865 98 V CB 1.221 33.114 31.823 0.117 0.000 0.995 98 V HN 0.594 nan 8.190 nan 0.000 0.424 99 Y N 3.044 123.309 120.300 -0.059 0.000 2.409 99 Y HA 0.704 5.243 4.550 -0.018 0.000 0.339 99 Y C 0.032 175.896 175.900 -0.060 0.000 1.033 99 Y CA -0.963 57.094 58.100 -0.071 0.000 1.094 99 Y CB 2.211 40.533 38.460 -0.230 0.000 1.210 99 Y HN 0.341 nan 8.280 nan 0.000 0.456 100 V N 2.937 122.903 119.914 0.087 0.000 2.443 100 V HA 0.658 4.753 4.120 -0.042 0.000 0.293 100 V C -0.194 175.909 176.094 0.015 0.000 1.021 100 V CA -1.260 61.049 62.300 0.014 0.000 0.848 100 V CB 1.185 32.977 31.823 -0.052 0.000 0.998 100 V HN 0.899 nan 8.190 nan 0.000 0.424 101 A N 4.835 127.662 122.820 0.012 0.000 2.409 101 A HA 0.720 5.015 4.320 -0.042 0.000 0.262 101 A C 0.599 178.148 177.584 -0.059 0.000 1.113 101 A CA -0.114 51.936 52.037 0.023 0.000 0.790 101 A CB 0.450 19.522 19.000 0.120 0.000 1.046 101 A HN 0.907 nan 8.150 nan 0.000 0.496 102 L N 0.840 122.003 121.223 -0.099 0.000 2.526 102 L HA 0.364 4.679 4.340 -0.042 0.000 0.210 102 L C 0.875 177.718 176.870 -0.045 0.000 1.048 102 L CA 0.556 55.290 54.840 -0.177 0.000 0.852 102 L CB 0.157 42.036 42.059 -0.300 0.000 1.128 102 L HN 0.724 nan 8.230 nan 0.000 0.482 103 K N -0.483 119.922 120.400 0.008 0.000 2.546 103 K HA 0.523 4.818 4.320 -0.042 0.000 0.264 103 K C -0.559 176.161 176.600 0.200 0.000 0.937 103 K CA 0.103 56.438 56.287 0.081 0.000 0.833 103 K CB 2.192 34.725 32.500 0.055 0.000 1.378 103 K HN 0.072 nan 8.250 nan 0.000 0.432 104 G N 2.265 111.182 108.800 0.196 0.000 2.698 104 G HA2 -0.176 3.759 3.960 -0.042 0.000 0.225 104 G HA3 -0.176 3.759 3.960 -0.042 0.000 0.225 104 G C -1.397 173.635 174.900 0.221 0.000 1.345 104 G CA -0.678 44.563 45.100 0.236 0.000 0.871 104 G HN 0.485 nan 8.290 nan 0.000 0.540 105 K N 0.275 120.709 120.400 0.058 0.000 2.323 105 K HA 0.658 4.953 4.320 -0.042 0.000 0.259 105 K C 0.414 176.658 176.600 -0.593 0.000 0.947 105 K CA 0.030 56.218 56.287 -0.165 0.000 0.819 105 K CB 1.625 34.053 32.500 -0.120 0.000 1.109 105 K HN 1.248 nan 8.250 nan 0.000 0.429 106 G N 0.727 108.977 108.800 -0.917 0.000 2.731 106 G HA2 0.762 4.697 3.960 -0.042 0.000 0.309 106 G HA3 0.762 4.697 3.960 -0.042 0.000 0.309 106 G C -1.129 173.328 174.900 -0.739 0.000 1.273 106 G CA -0.501 43.783 45.100 -1.361 0.000 0.798 106 G HN 0.707 nan 8.290 nan 0.000 0.509 107 G N -1.370 107.038 108.800 -0.653 0.000 2.559 107 G HA2 0.576 4.511 3.960 -0.042 0.000 0.291 107 G HA3 0.576 4.511 3.960 -0.042 0.000 0.291 107 G C -1.552 172.899 174.900 -0.748 0.000 1.424 107 G CA -0.501 44.032 45.100 -0.944 0.000 0.786 107 G HN 0.730 nan 8.290 nan 0.000 0.485 108 M N 1.144 120.190 119.600 -0.925 0.000 2.393 108 M HA 0.609 5.064 4.480 -0.042 0.000 0.316 108 M C -1.305 174.758 176.300 -0.394 0.000 1.087 108 M CA -0.923 54.037 55.300 -0.568 0.000 0.937 108 M CB 1.774 34.011 32.600 -0.604 0.000 1.668 108 M HN 0.404 nan 8.290 nan 0.000 0.438 109 L N 5.507 126.626 121.223 -0.173 0.000 2.295 109 L HA 0.576 4.891 4.340 -0.042 0.000 0.285 109 L C -1.610 175.232 176.870 -0.048 0.000 1.035 109 L CA -0.674 54.142 54.840 -0.040 0.000 0.806 109 L CB 1.425 43.343 42.059 -0.235 0.000 1.214 109 L HN 0.716 nan 8.230 nan 0.000 0.426 110 L N 4.150 125.433 121.223 0.099 0.000 2.371 110 L HA 0.565 4.880 4.340 -0.042 0.000 0.262 110 L C -0.574 176.551 176.870 0.427 0.000 1.006 110 L CA -0.313 54.667 54.840 0.234 0.000 0.818 110 L CB 2.115 44.185 42.059 0.017 0.000 1.354 110 L HN 0.584 nan 8.230 nan 0.000 0.415 111 Q N -0.529 119.510 119.800 0.398 0.000 2.482 111 Q HA 0.677 4.992 4.340 -0.042 0.000 0.286 111 Q C -1.177 174.796 176.000 -0.046 0.000 1.007 111 Q CA -0.951 54.971 55.803 0.199 0.000 0.801 111 Q CB 2.053 30.757 28.738 -0.057 0.000 1.455 111 Q HN 0.625 nan 8.270 nan 0.000 0.398 112 T N -2.042 112.333 114.554 -0.299 0.000 2.816 112 T HA 0.340 4.665 4.350 -0.042 0.000 0.282 112 T C -1.868 172.860 174.700 0.047 0.000 0.993 112 T CA -1.426 60.454 62.100 -0.365 0.000 0.994 112 T CB 0.541 69.065 68.868 -0.573 0.000 1.025 112 T HN 0.469 nan 8.240 nan 0.000 0.529 113 P HA -0.059 nan 4.420 nan 0.000 0.220 113 P C 0.832 178.124 177.300 -0.014 0.000 1.144 113 P CA 1.013 64.070 63.100 -0.072 0.000 0.800 113 P CB 0.025 31.600 31.700 -0.208 0.000 0.772 114 E N -2.437 117.745 120.200 -0.031 0.000 2.447 114 E HA 0.250 4.575 4.350 -0.042 0.000 0.195 114 E C 1.487 178.153 176.600 0.110 0.000 1.028 114 E CA 0.705 57.117 56.400 0.020 0.000 0.876 114 E CB -0.342 29.334 29.700 -0.039 0.000 0.885 114 E HN 0.164 nan 8.360 nan 0.000 0.500 115 G N 0.456 109.283 108.800 0.045 0.000 2.201 115 G HA2 -0.192 3.743 3.960 -0.042 0.000 0.212 115 G HA3 -0.192 3.743 3.960 -0.042 0.000 0.212 115 G C -0.452 174.321 174.900 -0.212 0.000 0.994 115 G CA -0.215 44.825 45.100 -0.099 0.000 0.644 115 G HN 0.181 nan 8.290 nan 0.000 0.508 116 D N 1.713 122.045 120.400 -0.114 0.000 2.383 116 D HA 0.536 5.151 4.640 -0.042 0.000 0.252 116 D C 0.688 177.012 176.300 0.042 0.000 1.166 116 D CA 1.134 55.101 54.000 -0.055 0.000 0.879 116 D CB 1.469 42.251 40.800 -0.029 0.000 1.164 116 D HN 0.664 nan 8.370 nan 0.000 0.462 117 A N 2.964 125.823 122.820 0.065 0.000 2.311 117 A HA 0.673 4.968 4.320 -0.042 0.000 0.334 117 A C -0.033 177.669 177.584 0.197 0.000 1.139 117 A CA -0.561 51.567 52.037 0.152 0.000 0.830 117 A CB 1.331 20.356 19.000 0.042 0.000 1.234 117 A HN 0.432 nan 8.150 nan 0.000 0.483 118 K N 0.137 120.652 120.400 0.190 0.000 2.508 118 K HA 0.455 4.750 4.320 -0.042 0.000 0.260 118 K C -1.766 174.906 176.600 0.120 0.000 0.949 118 K CA -0.383 55.961 56.287 0.094 0.000 0.834 118 K CB 2.021 34.485 32.500 -0.061 0.000 1.365 118 K HN 0.785 nan 8.250 nan 0.000 0.437 119 W N 5.774 127.012 121.300 -0.102 0.000 2.683 119 W HA 0.575 5.217 4.660 -0.030 0.000 0.329 119 W C -1.702 174.734 176.519 -0.139 0.000 1.037 119 W CA -0.656 56.614 57.345 -0.124 0.000 1.232 119 W CB 0.741 30.142 29.460 -0.098 0.000 1.390 119 W HN 0.412 nan 8.180 nan 0.000 0.465 120 I N 6.092 126.146 120.570 -0.861 0.000 2.410 120 I HA 0.071 4.216 4.170 -0.042 0.000 0.286 120 I C 0.636 176.089 176.117 -1.107 0.000 1.009 120 I CA -0.543 60.295 61.300 -0.771 0.000 1.111 120 I CB 2.209 39.902 38.000 -0.512 0.000 1.262 120 I HN 0.381 nan 8.210 nan 0.000 0.443 121 S N 7.143 122.356 115.700 -0.811 0.000 2.580 121 S HA 0.645 5.089 4.470 -0.042 0.000 0.274 121 S C -0.455 173.916 174.600 -0.382 0.000 1.329 121 S CA -0.514 57.330 58.200 -0.595 0.000 1.036 121 S CB 1.154 64.231 63.200 -0.205 0.000 0.919 121 S HN 0.592 nan 8.310 nan 0.000 0.515 122 M N 2.480 121.893 119.600 -0.311 0.000 2.263 122 M HA 0.435 4.890 4.480 -0.042 0.000 0.295 122 M C -0.648 175.633 176.300 -0.031 0.000 1.028 122 M CA -0.277 54.946 55.300 -0.127 0.000 0.921 122 M CB 2.328 34.933 32.600 0.008 0.000 1.601 122 M HN 0.964 nan 8.290 nan 0.000 0.440 123 E N 2.283 122.499 120.200 0.026 0.000 2.416 123 E HA 0.685 5.009 4.350 -0.042 0.000 0.273 123 E C -2.980 173.665 176.600 0.076 0.000 0.935 123 E CA -2.483 53.953 56.400 0.060 0.000 0.784 123 E CB 1.601 31.308 29.700 0.011 0.000 1.301 123 E HN 0.175 nan 8.360 nan 0.000 0.454 124 P HA 0.030 nan 4.420 nan 0.000 0.262 124 P C 0.557 177.865 177.300 0.013 0.000 1.182 124 P CA 1.903 65.028 63.100 0.041 0.000 0.761 124 P CB 0.467 32.192 31.700 0.042 0.000 0.795 125 G N 1.792 110.586 108.800 -0.011 0.000 2.254 125 G HA2 -0.210 3.725 3.960 -0.042 0.000 0.225 125 G HA3 -0.210 3.725 3.960 -0.042 0.000 0.225 125 G C 0.339 175.228 174.900 -0.020 0.000 1.003 125 G CA -0.113 44.976 45.100 -0.018 0.000 0.622 125 G HN 0.578 nan 8.290 nan 0.000 0.507 126 T N 1.508 116.054 114.554 -0.013 0.000 2.902 126 T HA 0.451 4.775 4.350 -0.042 0.000 0.301 126 T C 0.179 174.864 174.700 -0.025 0.000 1.012 126 T CA 0.379 62.462 62.100 -0.028 0.000 1.151 126 T CB 2.092 70.936 68.868 -0.039 0.000 0.946 126 T HN 0.495 nan 8.240 nan 0.000 0.542 127 V N 4.885 124.782 119.914 -0.029 0.000 2.448 127 V HA 0.400 4.495 4.120 -0.042 0.000 0.295 127 V C -0.075 176.005 176.094 -0.023 0.000 1.025 127 V CA -0.684 61.610 62.300 -0.011 0.000 0.859 127 V CB 1.935 33.757 31.823 -0.003 0.000 0.988 127 V HN 0.678 nan 8.190 nan 0.000 0.431 128 V N 5.313 125.215 119.914 -0.021 0.000 2.435 128 V HA 0.358 4.453 4.120 -0.042 0.000 0.290 128 V C -0.761 175.327 176.094 -0.009 0.000 1.030 128 V CA -0.813 61.438 62.300 -0.082 0.000 0.881 128 V CB 1.604 33.286 31.823 -0.236 0.000 0.983 128 V HN 0.791 nan 8.190 nan 0.000 0.445 129 Y N 4.858 125.074 120.300 -0.141 0.000 2.367 129 Y HA 0.564 5.078 4.550 -0.060 0.000 0.342 129 Y C -0.200 175.588 175.900 -0.187 0.000 0.979 129 Y CA -0.530 57.500 58.100 -0.117 0.000 1.161 129 Y CB 1.342 39.743 38.460 -0.099 0.000 1.155 129 Y HN 0.415 nan 8.280 nan 0.000 0.503 130 V N 9.770 129.270 119.914 -0.691 0.000 2.320 130 V HA 0.288 4.383 4.120 -0.042 0.000 0.265 130 V C -2.163 173.459 176.094 -0.787 0.000 1.048 130 V CA -1.960 59.939 62.300 -0.668 0.000 0.865 130 V CB 0.347 31.839 31.823 -0.553 0.000 1.043 130 V HN 0.737 nan 8.190 nan 0.000 0.474 131 P HA 0.235 nan 4.420 nan 0.000 0.272 131 P C -2.606 174.755 177.300 0.102 0.000 1.240 131 P CA -1.457 61.445 63.100 -0.330 0.000 0.791 131 P CB -0.161 31.579 31.700 0.066 0.000 0.978 132 P HA -0.097 nan 4.420 nan 0.000 0.263 132 P C -0.530 176.916 177.300 0.244 0.000 1.175 132 P CA 0.945 64.090 63.100 0.076 0.000 0.761 132 P CB -0.304 31.410 31.700 0.023 0.000 0.794 133 Y N -1.983 118.449 120.300 0.220 0.000 4.936 133 Y HA -0.202 4.325 4.550 -0.038 0.000 0.260 133 Y C -0.003 175.986 175.900 0.149 0.000 0.928 133 Y CA 0.630 58.815 58.100 0.141 0.000 1.869 133 Y CB -2.775 35.674 38.460 -0.018 0.000 1.344 133 Y HN 0.383 nan 8.280 nan 0.000 0.521 134 W N 1.310 122.722 121.300 0.186 0.000 2.361 134 W HA 0.737 5.374 4.660 -0.038 0.000 0.309 134 W C 0.411 176.847 176.519 -0.137 0.000 1.122 134 W CA -0.345 57.033 57.345 0.056 0.000 1.208 134 W CB 0.926 30.372 29.460 -0.024 0.000 1.246 134 W HN 0.177 nan 8.180 nan 0.000 0.490 135 A N 4.254 126.833 122.820 -0.402 0.000 2.332 135 A HA 0.573 4.868 4.320 -0.042 0.000 0.258 135 A C -0.384 177.083 177.584 -0.194 0.000 1.087 135 A CA -0.137 51.365 52.037 -0.892 0.000 0.802 135 A CB 0.202 18.040 19.000 -1.938 0.000 1.042 135 A HN 0.712 nan 8.150 nan 0.000 0.489 136 H N -0.069 118.833 119.070 -0.279 0.000 2.974 136 H HA 0.743 5.278 4.556 -0.034 0.000 0.366 136 H C -0.981 174.222 175.328 -0.207 0.000 1.155 136 H CA -0.869 55.062 56.048 -0.195 0.000 1.186 136 H CB 1.160 30.706 29.762 -0.360 0.000 1.799 136 H HN 0.857 nan 8.280 nan 0.000 0.541 137 R N 1.572 121.902 120.500 -0.285 0.000 2.651 137 R HA 0.444 4.759 4.340 -0.042 0.000 0.278 137 R C -1.379 174.743 176.300 -0.297 0.000 1.010 137 R CA -0.449 55.419 56.100 -0.387 0.000 0.896 137 R CB 2.170 31.951 30.300 -0.866 0.000 1.211 137 R HN 0.875 nan 8.270 nan 0.000 0.456 138 T N 0.057 114.530 114.554 -0.135 0.000 2.925 138 T HA 0.652 4.977 4.350 -0.042 0.000 0.285 138 T C -0.435 174.373 174.700 0.179 0.000 1.021 138 T CA -0.724 61.366 62.100 -0.017 0.000 1.042 138 T CB 1.917 70.820 68.868 0.058 0.000 1.037 138 T HN 0.250 nan 8.240 nan 0.000 0.481 139 V N 2.136 122.180 119.914 0.217 0.000 2.686 139 V HA 0.487 4.582 4.120 -0.042 0.000 0.306 139 V C -0.555 175.611 176.094 0.121 0.000 1.065 139 V CA -1.074 61.404 62.300 0.296 0.000 0.894 139 V CB 1.968 33.998 31.823 0.345 0.000 1.004 139 V HN 0.971 nan 8.190 nan 0.000 0.424 140 N N 4.044 122.859 118.700 0.191 0.000 2.420 140 N HA 0.332 5.047 4.740 -0.042 0.000 0.249 140 N C 0.354 175.745 175.510 -0.199 0.000 1.033 140 N CA -0.447 52.605 53.050 0.004 0.000 0.944 140 N CB 1.181 39.816 38.487 0.246 0.000 1.113 140 N HN 0.808 nan 8.380 nan 0.000 0.502 141 I N 0.538 120.819 120.570 -0.482 0.000 3.891 141 I HA 0.511 4.656 4.170 -0.042 0.000 0.331 141 I C 0.696 176.480 176.117 -0.555 0.000 1.406 141 I CA -0.583 60.114 61.300 -1.006 0.000 1.139 141 I CB 0.313 37.845 38.000 -0.780 0.000 1.056 141 I HN 0.265 nan 8.210 nan 0.000 0.399 142 G N 0.715 109.377 108.800 -0.230 0.000 3.211 142 G HA2 0.359 4.294 3.960 -0.042 0.000 0.262 142 G HA3 0.359 4.294 3.960 -0.042 0.000 0.262 142 G C -0.816 174.106 174.900 0.036 0.000 1.352 142 G CA -0.229 44.832 45.100 -0.066 0.000 1.004 142 G HN 0.153 nan 8.290 nan 0.000 0.559 143 D N -0.377 120.053 120.400 0.049 0.000 2.379 143 D HA 0.186 4.801 4.640 -0.042 0.000 0.208 143 D C 0.491 176.841 176.300 0.083 0.000 1.065 143 D CA 0.425 54.463 54.000 0.064 0.000 0.848 143 D CB 0.788 41.619 40.800 0.051 0.000 0.949 143 D HN 0.314 nan 8.370 nan 0.000 0.509 144 E N 0.357 120.615 120.200 0.096 0.000 2.339 144 E HA 0.400 4.725 4.350 -0.042 0.000 0.262 144 E C -2.627 174.064 176.600 0.152 0.000 0.934 144 E CA -2.236 54.237 56.400 0.121 0.000 0.802 144 E CB 1.140 30.900 29.700 0.101 0.000 1.275 144 E HN -0.174 nan 8.360 nan 0.000 0.427 145 P HA -0.013 nan 4.420 nan 0.000 0.266 145 P C -0.797 176.601 177.300 0.164 0.000 1.195 145 P CA 0.244 63.399 63.100 0.092 0.000 0.768 145 P CB 0.125 31.811 31.700 -0.023 0.000 0.838 146 F N 5.020 124.969 119.950 -0.003 0.000 2.361 146 F HA 0.502 5.011 4.527 -0.031 0.000 0.364 146 F C -0.739 175.067 175.800 0.010 0.000 1.117 146 F CA -1.148 56.885 58.000 0.055 0.000 1.071 146 F CB 0.052 39.129 39.000 0.127 0.000 1.188 146 F HN 0.117 nan 8.300 nan 0.000 0.464 147 I N 8.107 128.498 120.570 -0.299 0.000 2.433 147 I HA 0.493 4.638 4.170 -0.042 0.000 0.292 147 I C -1.025 174.837 176.117 -0.426 0.000 1.001 147 I CA -0.877 60.167 61.300 -0.425 0.000 1.119 147 I CB 1.694 39.568 38.000 -0.210 0.000 1.289 147 I HN 0.548 nan 8.210 nan 0.000 0.438 148 F N 4.817 124.545 119.950 -0.371 0.000 2.645 148 F HA 0.756 5.243 4.527 -0.066 0.000 0.310 148 F C -1.758 173.943 175.800 -0.166 0.000 1.102 148 F CA -1.288 56.536 58.000 -0.292 0.000 0.952 148 F CB 1.357 40.165 39.000 -0.319 0.000 1.326 148 F HN 0.245 nan 8.300 nan 0.000 0.456 149 L N 2.552 123.841 121.223 0.109 0.000 2.334 149 L HA 0.945 5.260 4.340 -0.042 0.000 0.276 149 L C -0.891 176.007 176.870 0.047 0.000 1.014 149 L CA -0.743 54.142 54.840 0.074 0.000 0.815 149 L CB 1.413 43.484 42.059 0.020 0.000 1.268 149 L HN 1.040 nan 8.230 nan 0.000 0.428 150 A N 5.172 128.002 122.820 0.017 0.000 2.386 150 A HA 0.867 5.161 4.320 -0.042 0.000 0.311 150 A C -1.324 176.368 177.584 0.180 0.000 1.068 150 A CA -0.424 51.499 52.037 -0.189 0.000 0.743 150 A CB 1.058 19.719 19.000 -0.564 0.000 1.258 150 A HN 0.581 nan 8.150 nan 0.000 0.429 151 I N 2.323 122.998 120.570 0.175 0.000 2.466 151 I HA 0.569 4.714 4.170 -0.042 0.000 0.289 151 I C -1.029 175.252 176.117 0.274 0.000 1.026 151 I CA -0.290 61.139 61.300 0.215 0.000 1.078 151 I CB 1.691 39.741 38.000 0.084 0.000 1.249 151 I HN 0.630 nan 8.210 nan 0.000 0.429 152 Y N 4.005 124.343 120.300 0.064 0.000 2.562 152 Y HA 0.811 5.323 4.550 -0.062 0.000 0.345 152 Y C -3.151 172.743 175.900 -0.009 0.000 1.045 152 Y CA -3.870 54.243 58.100 0.022 0.000 1.028 152 Y CB 0.583 39.076 38.460 0.055 0.000 1.297 152 Y HN 0.280 nan 8.280 nan 0.000 0.463 153 P HA 0.116 nan 4.420 nan 0.000 0.264 153 P C 0.463 177.721 177.300 -0.070 0.000 1.193 153 P CA 0.822 63.888 63.100 -0.056 0.000 0.763 153 P CB 1.099 32.761 31.700 -0.062 0.000 0.810 154 A N 3.950 126.716 122.820 -0.089 0.000 2.032 154 A HA -0.210 4.085 4.320 -0.042 0.000 0.221 154 A C 1.389 178.965 177.584 -0.012 0.000 1.165 154 A CA 2.142 54.141 52.037 -0.064 0.000 0.645 154 A CB -0.975 18.000 19.000 -0.041 0.000 0.807 154 A HN 0.644 nan 8.150 nan 0.000 0.453 155 D N -1.317 119.071 120.400 -0.020 0.000 2.388 155 D HA 0.439 5.054 4.640 -0.042 0.000 0.221 155 D C 1.188 177.468 176.300 -0.034 0.000 1.133 155 D CA 0.594 54.588 54.000 -0.011 0.000 0.831 155 D CB -0.261 40.535 40.800 -0.007 0.000 0.962 155 D HN 0.273 nan 8.370 nan 0.000 0.502 156 A N 0.764 123.540 122.820 -0.072 0.000 1.897 156 A HA 0.403 4.698 4.320 -0.042 0.000 0.215 156 A C 1.702 179.219 177.584 -0.111 0.000 1.181 156 A CA 1.203 53.130 52.037 -0.184 0.000 0.620 156 A CB -1.078 17.644 19.000 -0.463 0.000 0.821 156 A HN 0.656 nan 8.150 nan 0.000 0.443 157 G N -1.641 107.079 108.800 -0.133 0.000 2.641 157 G HA2 -0.131 3.804 3.960 -0.042 0.000 0.254 157 G HA3 -0.131 3.804 3.960 -0.042 0.000 0.254 157 G C -0.360 174.317 174.900 -0.372 0.000 1.315 157 G CA 0.289 45.307 45.100 -0.135 0.000 0.907 157 G HN 1.160 nan 8.290 nan 0.000 0.572 158 H N -0.687 118.416 119.070 0.055 0.000 2.954 158 H HA 0.547 5.076 4.556 -0.045 0.000 0.361 158 H C -1.292 174.014 175.328 -0.036 0.000 1.122 158 H CA -0.247 55.736 56.048 -0.109 0.000 1.217 158 H CB 2.191 31.780 29.762 -0.287 0.000 1.776 158 H HN 0.552 nan 8.280 nan 0.000 0.533 159 D N 2.443 122.886 120.400 0.071 0.000 2.438 159 D HA 0.121 4.736 4.640 -0.042 0.000 0.257 159 D C -0.353 176.009 176.300 0.104 0.000 1.148 159 D CA -0.279 53.799 54.000 0.129 0.000 0.902 159 D CB 0.214 41.115 40.800 0.168 0.000 1.062 159 D HN 0.529 nan 8.370 nan 0.000 0.518 160 Y N 1.350 121.786 120.300 0.228 0.000 2.448 160 Y HA 0.150 4.674 4.550 -0.043 0.000 0.289 160 Y C 2.430 178.447 175.900 0.195 0.000 1.114 160 Y CA 0.626 58.866 58.100 0.233 0.000 1.235 160 Y CB 0.311 38.887 38.460 0.193 0.000 1.045 160 Y HN 0.491 nan 8.280 nan 0.000 0.554 161 G N -0.147 108.824 108.800 0.285 0.000 2.476 161 G HA2 -0.302 3.633 3.960 -0.042 0.000 0.218 161 G HA3 -0.302 3.633 3.960 -0.042 0.000 0.218 161 G C 1.710 176.679 174.900 0.115 0.000 1.164 161 G CA 1.907 47.109 45.100 0.169 0.000 0.768 161 G HN 0.306 nan 8.290 nan 0.000 0.560 162 T N 1.451 116.082 114.554 0.128 0.000 2.708 162 T HA -0.085 4.240 4.350 -0.042 0.000 0.266 162 T C 2.339 177.096 174.700 0.095 0.000 1.037 162 T CA 1.048 63.206 62.100 0.096 0.000 1.146 162 T CB -0.086 68.863 68.868 0.136 0.000 0.865 162 T HN 0.079 nan 8.240 nan 0.000 0.435 163 I N 1.798 122.452 120.570 0.140 0.000 2.252 163 I HA -0.024 4.121 4.170 -0.042 0.000 0.245 163 I C 2.879 179.018 176.117 0.036 0.000 1.102 163 I CA 0.624 61.978 61.300 0.090 0.000 1.385 163 I CB -1.698 36.396 38.000 0.157 0.000 1.064 163 I HN 0.182 nan 8.210 nan 0.000 0.414 164 A N 0.110 122.941 122.820 0.019 0.000 1.972 164 A HA -0.244 4.051 4.320 -0.042 0.000 0.219 164 A C 2.340 179.760 177.584 -0.273 0.000 1.169 164 A CA 2.025 53.882 52.037 -0.301 0.000 0.635 164 A CB -0.519 18.430 19.000 -0.085 0.000 0.810 164 A HN 0.502 nan 8.150 nan 0.000 0.446 165 E N -0.186 119.942 120.200 -0.120 0.000 2.060 165 E HA -0.039 4.286 4.350 -0.042 0.000 0.189 165 E C 1.776 178.304 176.600 -0.120 0.000 0.974 165 E CA 1.256 57.587 56.400 -0.114 0.000 0.808 165 E CB -0.010 29.642 29.700 -0.079 0.000 0.768 165 E HN 0.556 nan 8.360 nan 0.000 0.453 166 K N -0.353 119.992 120.400 -0.091 0.000 2.354 166 K HA 0.280 4.575 4.320 -0.042 0.000 0.194 166 K C 0.793 177.461 176.600 0.113 0.000 1.045 166 K CA 0.324 56.541 56.287 -0.116 0.000 1.026 166 K CB 1.105 33.453 32.500 -0.252 0.000 0.866 166 K HN 0.250 nan 8.250 nan 0.000 0.530 167 G N 1.887 110.761 108.800 0.124 0.000 2.698 167 G HA2 -0.290 3.645 3.960 -0.042 0.000 0.233 167 G HA3 -0.290 3.645 3.960 -0.042 0.000 0.233 167 G C -0.693 174.401 174.900 0.323 0.000 1.352 167 G CA -0.590 44.652 45.100 0.235 0.000 0.879 167 G HN 0.094 nan 8.290 nan 0.000 0.567 168 F N 0.702 120.673 119.950 0.034 0.000 2.399 168 F HA 0.538 5.039 4.527 -0.044 0.000 0.328 168 F C 1.915 177.475 175.800 -0.400 0.000 1.084 168 F CA 0.215 58.141 58.000 -0.123 0.000 1.053 168 F CB 1.899 40.783 39.000 -0.193 0.000 1.209 168 F HN 0.694 nan 8.300 nan 0.000 0.502 169 S N 0.227 115.456 115.700 -0.785 0.000 2.500 169 S HA 0.015 4.459 4.470 -0.042 0.000 0.239 169 S C 0.422 174.746 174.600 -0.460 0.000 0.989 169 S CA 0.652 58.067 58.200 -1.308 0.000 0.951 169 S CB -0.386 61.907 63.200 -1.513 0.000 0.759 169 S HN 0.419 nan 8.310 nan 0.000 0.523 170 K N 0.885 121.168 120.400 -0.196 0.000 2.443 170 K HA 0.653 4.948 4.320 -0.042 0.000 0.251 170 K C -0.410 176.164 176.600 -0.043 0.000 0.972 170 K CA -0.801 55.430 56.287 -0.093 0.000 0.833 170 K CB 2.194 34.649 32.500 -0.075 0.000 1.317 170 K HN 0.384 nan 8.250 nan 0.000 0.441 171 I N -2.547 118.002 120.570 -0.034 0.000 2.934 171 I HA 0.599 4.744 4.170 -0.042 0.000 0.306 171 I C -0.774 175.323 176.117 -0.033 0.000 1.110 171 I CA -1.261 60.040 61.300 0.001 0.000 1.019 171 I CB 2.219 40.266 38.000 0.079 0.000 1.227 171 I HN 0.059 nan 8.210 nan 0.000 0.434 172 V N 4.939 124.869 119.914 0.027 0.000 2.376 172 V HA 0.544 4.639 4.120 -0.042 0.000 0.287 172 V C -0.011 176.195 176.094 0.186 0.000 1.015 172 V CA -0.359 61.936 62.300 -0.009 0.000 0.834 172 V CB 1.026 32.789 31.823 -0.099 0.000 1.001 172 V HN 0.732 nan 8.190 nan 0.000 0.428 173 I N 0.484 121.114 120.570 0.099 0.000 3.108 173 I HA 0.745 4.889 4.170 -0.042 0.000 0.312 173 I C -0.423 175.686 176.117 -0.014 0.000 1.095 173 I CA -0.927 60.368 61.300 -0.009 0.000 1.000 173 I CB 2.405 40.388 38.000 -0.027 0.000 1.229 173 I HN 0.500 nan 8.210 nan 0.000 0.454 174 E N 1.966 122.009 120.200 -0.261 0.000 2.109 174 E HA 0.297 4.622 4.350 -0.042 0.000 0.278 174 E C -1.259 175.296 176.600 -0.075 0.000 0.954 174 E CA -0.376 55.951 56.400 -0.122 0.000 0.779 174 E CB 1.082 30.634 29.700 -0.246 0.000 1.093 174 E HN 0.629 nan 8.360 nan 0.000 0.401 175 E N 4.158 124.346 120.200 -0.020 0.000 2.244 175 E HA 0.189 4.514 4.350 -0.042 0.000 0.260 175 E C -1.111 175.485 176.600 -0.007 0.000 0.884 175 E CA -0.383 56.005 56.400 -0.020 0.000 0.777 175 E CB 0.490 30.180 29.700 -0.017 0.000 1.197 175 E HN 0.720 nan 8.360 nan 0.000 0.416 176 N N 3.220 121.915 118.700 -0.009 0.000 2.756 176 N HA -0.247 4.468 4.740 -0.042 0.000 0.248 176 N C 0.589 176.103 175.510 0.006 0.000 1.062 176 N CA 0.406 53.454 53.050 -0.002 0.000 0.696 176 N CB -0.916 37.570 38.487 -0.002 0.000 0.946 176 N HN 0.918 nan 8.380 nan 0.000 0.548 177 G N -1.004 107.802 108.800 0.010 0.000 2.196 177 G HA2 -0.367 3.568 3.960 -0.042 0.000 0.268 177 G HA3 -0.367 3.568 3.960 -0.042 0.000 0.268 177 G C -0.077 174.851 174.900 0.045 0.000 0.975 177 G CA 1.066 46.181 45.100 0.026 0.000 0.648 177 G HN 0.581 nan 8.290 nan 0.000 0.538 178 E N -0.788 119.438 120.200 0.042 0.000 2.207 178 E HA 0.563 4.888 4.350 -0.042 0.000 0.270 178 E C 0.121 176.768 176.600 0.078 0.000 0.927 178 E CA -0.875 55.553 56.400 0.047 0.000 0.799 178 E CB 2.337 32.048 29.700 0.018 0.000 1.172 178 E HN 0.102 nan 8.360 nan 0.000 0.404 179 V N 3.398 123.359 119.914 0.079 0.000 2.555 179 V HA 0.175 4.270 4.120 -0.042 0.000 0.286 179 V C -0.104 175.968 176.094 -0.036 0.000 1.044 179 V CA 0.182 62.533 62.300 0.084 0.000 1.026 179 V CB 0.433 32.240 31.823 -0.027 0.000 0.981 179 V HN 0.568 nan 8.190 nan 0.000 0.480 180 K N 3.473 123.840 120.400 -0.055 0.000 2.468 180 K HA 0.653 4.948 4.320 -0.042 0.000 0.252 180 K C -1.556 174.926 176.600 -0.198 0.000 0.932 180 K CA -0.804 55.409 56.287 -0.123 0.000 0.794 180 K CB 2.702 35.164 32.500 -0.062 0.000 1.241 180 K HN 0.381 nan 8.250 nan 0.000 0.428 181 V N 3.452 123.205 119.914 -0.268 0.000 2.350 181 V HA 0.355 4.450 4.120 -0.042 0.000 0.276 181 V C -0.017 175.989 176.094 -0.147 0.000 1.028 181 V CA -0.690 61.440 62.300 -0.284 0.000 0.860 181 V CB 0.890 32.477 31.823 -0.393 0.000 0.990 181 V HN 0.605 nan 8.190 nan 0.000 0.453 182 V N 0.976 120.830 119.914 -0.099 0.000 3.141 182 V HA 0.705 4.800 4.120 -0.042 0.000 0.312 182 V C -0.456 175.613 176.094 -0.042 0.000 1.157 182 V CA -1.147 61.119 62.300 -0.057 0.000 1.041 182 V CB 2.052 33.855 31.823 -0.034 0.000 1.071 182 V HN 0.565 nan 8.190 nan 0.000 0.441 183 D N 2.503 122.887 120.400 -0.026 0.000 2.472 183 D HA 0.125 4.740 4.640 -0.042 0.000 0.237 183 D C -0.047 176.261 176.300 0.014 0.000 1.141 183 D CA 0.783 54.773 54.000 -0.016 0.000 0.875 183 D CB 0.150 40.954 40.800 0.006 0.000 1.192 183 D HN 0.733 nan 8.370 nan 0.000 0.450 184 N N 2.647 121.362 118.700 0.025 0.000 2.430 184 N HA 0.110 4.824 4.740 -0.042 0.000 0.265 184 N C -1.796 173.797 175.510 0.139 0.000 1.100 184 N CA -1.779 51.327 53.050 0.093 0.000 0.961 184 N CB 1.271 39.834 38.487 0.126 0.000 1.075 184 N HN 0.094 nan 8.380 nan 0.000 0.478 185 P HA -0.050 nan 4.420 nan 0.000 0.221 185 P C 0.880 178.254 177.300 0.122 0.000 1.150 185 P CA 0.821 63.983 63.100 0.105 0.000 0.800 185 P CB 0.451 32.198 31.700 0.078 0.000 0.787 186 R N -2.267 118.317 120.500 0.140 0.000 2.357 186 R HA -0.027 4.288 4.340 -0.042 0.000 0.202 186 R C 0.694 177.080 176.300 0.142 0.000 1.047 186 R CA 0.285 56.456 56.100 0.119 0.000 1.034 186 R CB -0.207 30.162 30.300 0.115 0.000 0.875 186 R HN 0.240 nan 8.270 nan 0.000 0.473 187 W N 0.000 121.304 121.300 0.007 0.000 2.388 187 W HA 0.000 4.635 4.660 -0.042 0.000 0.303 187 W CA 0.000 57.345 57.345 -0.001 0.000 1.226 187 W CB 0.000 29.464 29.460 0.007 0.000 1.126 187 W HN 0.000 nan 8.180 nan 0.000 0.535