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 1vt2_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKTFTAKPET VKRDWYVVDA TGKTLGRLAT ELARRLRGKH KAEYTPHVDT DATA SEQUENCE GDYIIVLNAD KVAVTGNKRT DKVYYHHTGH IGGIKQATFE EMIARRPERV DATA SEQUENCE IEIAVKGMLP KGPLGRAMFR KLKVYAGNEH NHAAQQPQVL DI 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 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.617 32.600 0.027 0.000 1.302 2 K N 1.722 122.141 120.400 0.033 0.000 2.450 2 K HA 0.526 4.846 4.320 0.000 0.000 0.257 2 K C -0.594 176.030 176.600 0.040 0.000 0.953 2 K CA -0.524 55.782 56.287 0.031 0.000 0.844 2 K CB 1.752 34.260 32.500 0.014 0.000 1.103 2 K HN 0.634 nan 8.250 nan 0.000 0.429 3 T N -0.197 114.396 114.554 0.065 0.000 2.788 3 T HA 0.237 4.587 4.350 0.000 0.000 0.287 3 T C 0.393 175.039 174.700 -0.091 0.000 1.007 3 T CA -0.735 61.419 62.100 0.089 0.000 1.005 3 T CB 0.570 69.612 68.868 0.290 0.000 1.012 3 T HN 0.384 nan 8.240 nan 0.000 0.530 4 F N 0.476 120.150 119.950 -0.459 0.000 2.380 4 F HA 0.415 4.942 4.527 0.000 0.000 0.295 4 F C 0.908 175.839 175.800 -1.448 0.000 1.292 4 F CA 0.597 58.148 58.000 -0.747 0.000 1.248 4 F CB 0.658 39.329 39.000 -0.549 0.000 1.338 4 F HN 0.795 nan 8.300 nan 0.000 0.524 5 T N 1.791 115.280 114.554 -1.775 0.000 4.412 5 T HA 0.402 4.752 4.350 0.000 0.000 0.341 5 T C -1.209 173.056 174.700 -0.725 0.000 0.789 5 T CA -0.357 61.173 62.100 -0.950 0.000 0.944 5 T CB -0.507 68.140 68.868 -0.368 0.000 1.145 5 T HN 0.969 nan 8.240 nan 0.000 0.464 6 A N 5.871 128.541 122.820 -0.249 0.000 2.594 6 A HA 0.407 4.727 4.320 0.000 0.000 0.291 6 A C 0.872 178.410 177.584 -0.076 0.000 1.374 6 A CA 0.016 51.994 52.037 -0.097 0.000 1.025 6 A CB -0.237 18.838 19.000 0.124 0.000 1.072 6 A HN 0.664 nan 8.150 nan 0.000 0.555 7 K N 3.634 123.947 120.400 -0.145 0.000 2.485 7 K HA 0.047 4.367 4.320 0.000 0.000 0.277 7 K C -1.604 174.986 176.600 -0.017 0.000 0.990 7 K CA -1.581 54.661 56.287 -0.075 0.000 0.994 7 K CB 0.340 32.788 32.500 -0.087 0.000 0.906 7 K HN 0.402 nan 8.250 nan 0.000 0.488 8 P HA -0.171 nan 4.420 nan 0.000 0.213 8 P C 1.186 178.500 177.300 0.024 0.000 1.170 8 P CA 1.210 64.321 63.100 0.018 0.000 0.889 8 P CB 0.217 31.930 31.700 0.021 0.000 0.782 9 E N -0.139 120.073 120.200 0.019 0.000 2.171 9 E HA -0.111 4.239 4.350 0.000 0.000 0.197 9 E C -0.078 176.540 176.600 0.030 0.000 0.997 9 E CA 1.023 57.438 56.400 0.026 0.000 0.810 9 E CB -0.267 29.443 29.700 0.017 0.000 0.738 9 E HN 0.147 nan 8.360 nan 0.000 0.467 10 T N 2.363 116.929 114.554 0.021 0.000 3.029 10 T HA 0.355 4.705 4.350 0.000 0.000 0.346 10 T C -0.336 174.389 174.700 0.042 0.000 1.211 10 T CA -0.362 61.756 62.100 0.029 0.000 1.009 10 T CB 0.807 69.684 68.868 0.016 0.000 1.084 10 T HN 0.135 nan 8.240 nan 0.000 0.536 11 V N 0.452 120.400 119.914 0.056 0.000 3.084 11 V HA 0.716 4.836 4.120 0.000 0.000 0.311 11 V C -0.191 175.947 176.094 0.074 0.000 1.311 11 V CA -1.095 61.243 62.300 0.064 0.000 1.062 11 V CB 2.061 33.915 31.823 0.053 0.000 1.113 11 V HN 0.238 nan 8.190 nan 0.000 0.468 12 K N -0.506 119.938 120.400 0.073 0.000 2.409 12 K HA 0.452 4.772 4.320 0.000 0.000 0.237 12 K C -0.150 176.518 176.600 0.113 0.000 1.083 12 K CA 0.002 56.341 56.287 0.086 0.000 0.914 12 K CB -0.365 32.181 32.500 0.075 0.000 1.300 12 K HN 0.735 nan 8.250 nan 0.000 0.454 13 R N 2.180 122.734 120.500 0.091 0.000 1.884 13 R HA -0.094 4.246 4.340 0.000 0.000 0.377 13 R C -0.949 175.455 176.300 0.173 0.000 1.211 13 R CA 0.474 56.636 56.100 0.104 0.000 1.026 13 R CB -1.084 29.301 30.300 0.142 0.000 3.052 13 R HN 0.495 nan 8.270 nan 0.000 0.489 14 D N 0.701 121.189 120.400 0.146 0.000 2.569 14 D HA 0.440 5.080 4.640 0.000 0.000 0.266 14 D C -0.160 176.145 176.300 0.008 0.000 1.164 14 D CA -0.267 53.812 54.000 0.133 0.000 1.071 14 D CB 0.818 41.658 40.800 0.066 0.000 1.183 14 D HN 0.204 nan 8.370 nan 0.000 0.613 15 W N 0.114 121.311 121.300 -0.171 0.000 2.702 15 W HA 0.410 5.070 4.660 0.000 0.000 0.331 15 W C -0.814 175.467 176.519 -0.397 0.000 1.049 15 W CA -0.458 56.816 57.345 -0.118 0.000 1.230 15 W CB 0.980 30.395 29.460 -0.075 0.000 1.408 15 W HN 0.235 nan 8.180 nan 0.000 0.492 16 Y N 0.808 121.236 120.300 0.213 0.000 2.609 16 Y HA 0.743 5.293 4.550 0.000 0.000 0.342 16 Y C -0.606 175.337 175.900 0.072 0.000 1.058 16 Y CA -1.488 56.677 58.100 0.107 0.000 1.055 16 Y CB 1.793 40.273 38.460 0.033 0.000 1.292 16 Y HN -0.045 nan 8.280 nan 0.000 0.476 17 V N 2.087 122.121 119.914 0.199 0.000 2.577 17 V HA 0.585 4.705 4.120 0.000 0.000 0.303 17 V C -1.465 174.678 176.094 0.082 0.000 1.042 17 V CA -0.761 61.584 62.300 0.076 0.000 0.872 17 V CB 1.952 33.762 31.823 -0.022 0.000 0.998 17 V HN 0.515 nan 8.190 nan 0.000 0.423 18 V N 5.269 125.220 119.914 0.062 0.000 2.482 18 V HA 0.485 4.605 4.120 0.000 0.000 0.295 18 V C -0.528 175.594 176.094 0.047 0.000 1.026 18 V CA -0.444 61.883 62.300 0.044 0.000 0.856 18 V CB 1.776 33.609 31.823 0.016 0.000 1.001 18 V HN 0.969 nan 8.190 nan 0.000 0.424 19 D N 6.087 126.514 120.400 0.045 0.000 2.339 19 D HA 0.306 4.946 4.640 0.000 0.000 0.256 19 D C 0.158 176.481 176.300 0.038 0.000 1.214 19 D CA 0.171 54.200 54.000 0.047 0.000 0.877 19 D CB 1.817 42.644 40.800 0.044 0.000 1.111 19 D HN 0.786 nan 8.370 nan 0.000 0.478 20 A N 3.728 126.575 122.820 0.044 0.000 3.173 20 A HA 0.306 4.626 4.320 0.000 0.000 0.304 20 A C 0.918 178.529 177.584 0.045 0.000 1.318 20 A CA -0.515 51.546 52.037 0.039 0.000 1.069 20 A CB 0.407 19.431 19.000 0.041 0.000 1.147 20 A HN 0.576 nan 8.150 nan 0.000 0.547 21 T N -0.400 114.177 114.554 0.040 0.000 2.980 21 T HA 0.091 4.441 4.350 0.000 0.000 0.239 21 T C 2.062 176.785 174.700 0.039 0.000 1.011 21 T CA 1.241 63.366 62.100 0.041 0.000 1.171 21 T CB -0.147 68.743 68.868 0.036 0.000 0.873 21 T HN 0.541 nan 8.240 nan 0.000 0.431 22 G N 2.288 111.106 108.800 0.030 0.000 2.464 22 G HA2 -0.019 3.941 3.960 0.000 0.000 0.217 22 G HA3 -0.019 3.941 3.960 0.000 0.000 0.217 22 G C 0.513 175.427 174.900 0.023 0.000 1.138 22 G CA 0.047 45.162 45.100 0.025 0.000 0.793 22 G HN 0.252 nan 8.290 nan 0.000 0.539 23 K N 0.984 121.397 120.400 0.022 0.000 2.611 23 K HA -0.023 4.297 4.320 0.000 0.000 0.280 23 K C 1.263 177.876 176.600 0.021 0.000 0.964 23 K CA 0.554 56.851 56.287 0.016 0.000 1.029 23 K CB 0.043 32.553 32.500 0.017 0.000 0.862 23 K HN 0.094 nan 8.250 nan 0.000 0.501 24 T N 1.398 115.958 114.554 0.009 0.000 3.067 24 T HA 0.022 4.372 4.350 0.000 0.000 0.257 24 T C 0.604 175.309 174.700 0.008 0.000 1.105 24 T CA -0.294 61.808 62.100 0.004 0.000 1.104 24 T CB -0.226 68.636 68.868 -0.009 0.000 0.925 24 T HN 0.601 nan 8.240 nan 0.000 0.498 25 L N 0.162 121.397 121.223 0.020 0.000 0.762 25 L HA -0.205 4.135 4.340 0.000 0.000 0.363 25 L C 0.687 177.566 176.870 0.014 0.000 1.004 25 L CA 1.209 56.070 54.840 0.035 0.000 1.223 25 L CB -1.482 40.623 42.059 0.077 0.000 0.295 25 L HN 0.671 nan 8.230 nan 0.000 0.182 26 G N 4.335 113.145 108.800 0.018 0.000 2.562 26 G HA2 -0.382 3.578 3.960 0.000 0.000 0.241 26 G HA3 -0.382 3.578 3.960 0.000 0.000 0.241 26 G C 1.017 175.910 174.900 -0.011 0.000 1.120 26 G CA 0.709 45.811 45.100 0.003 0.000 0.673 26 G HN 0.884 nan 8.290 nan 0.000 0.519 27 R N -0.386 120.106 120.500 -0.013 0.000 2.210 27 R HA 0.337 4.677 4.340 0.000 0.000 0.203 27 R C 2.457 178.744 176.300 -0.022 0.000 1.010 27 R CA 1.111 57.199 56.100 -0.019 0.000 1.008 27 R CB -0.242 30.046 30.300 -0.019 0.000 0.923 27 R HN 0.517 nan 8.270 nan 0.000 0.469 28 L N 0.466 121.681 121.223 -0.014 0.000 2.121 28 L HA 0.151 4.491 4.340 0.000 0.000 0.200 28 L C 2.242 179.094 176.870 -0.031 0.000 1.077 28 L CA 1.647 56.475 54.840 -0.020 0.000 0.766 28 L CB -0.783 41.275 42.059 -0.002 0.000 0.931 28 L HN 0.057 nan 8.230 nan 0.000 0.452 29 A N -1.462 121.347 122.820 -0.019 0.000 1.958 29 A HA -0.321 3.999 4.320 0.000 0.000 0.221 29 A C 2.418 179.977 177.584 -0.043 0.000 1.178 29 A CA 2.602 54.621 52.037 -0.030 0.000 0.642 29 A CB -1.435 17.562 19.000 -0.005 0.000 0.816 29 A HN 0.554 nan 8.150 nan 0.000 0.453 30 T N -1.342 113.191 114.554 -0.035 0.000 2.708 30 T HA -0.158 4.192 4.350 0.000 0.000 0.266 30 T C 1.748 176.417 174.700 -0.052 0.000 1.037 30 T CA 1.908 63.985 62.100 -0.038 0.000 1.146 30 T CB -0.206 68.643 68.868 -0.031 0.000 0.865 30 T HN 0.538 nan 8.240 nan 0.000 0.435 31 E N -0.254 119.910 120.200 -0.060 0.000 2.502 31 E HA 0.209 4.559 4.350 0.000 0.000 0.194 31 E C 1.691 178.229 176.600 -0.103 0.000 1.062 31 E CA 0.147 56.499 56.400 -0.081 0.000 0.867 31 E CB -0.206 29.444 29.700 -0.083 0.000 0.888 31 E HN 0.529 nan 8.360 nan 0.000 0.510 32 L N -1.045 120.122 121.223 -0.093 0.000 2.262 32 L HA 0.202 4.542 4.340 0.000 0.000 0.197 32 L C 2.278 179.082 176.870 -0.111 0.000 1.073 32 L CA 0.730 55.502 54.840 -0.113 0.000 0.800 32 L CB -0.519 41.473 42.059 -0.112 0.000 0.987 32 L HN 0.156 nan 8.230 nan 0.000 0.470 33 A N 0.235 122.997 122.820 -0.096 0.000 1.997 33 A HA -0.236 4.084 4.320 0.000 0.000 0.221 33 A C 2.335 179.880 177.584 -0.065 0.000 1.172 33 A CA 1.558 53.544 52.037 -0.086 0.000 0.645 33 A CB -0.509 18.454 19.000 -0.062 0.000 0.813 33 A HN 0.295 nan 8.150 nan 0.000 0.454 34 R N -0.748 119.720 120.500 -0.054 0.000 2.066 34 R HA -0.062 4.278 4.340 0.000 0.000 0.232 34 R C 2.250 178.565 176.300 0.026 0.000 1.131 34 R CA 1.617 57.703 56.100 -0.022 0.000 0.955 34 R CB -0.378 29.904 30.300 -0.029 0.000 0.851 34 R HN 0.564 nan 8.270 nan 0.000 0.432 35 R N 0.123 120.618 120.500 -0.009 0.000 2.173 35 R HA 0.107 4.447 4.340 0.000 0.000 0.208 35 R C 2.179 178.476 176.300 -0.005 0.000 1.035 35 R CA 0.204 56.338 56.100 0.057 0.000 1.004 35 R CB -0.009 30.185 30.300 -0.178 0.000 0.917 35 R HN 0.070 nan 8.270 nan 0.000 0.462 36 L N 0.650 121.819 121.223 -0.091 0.000 2.093 36 L HA -0.112 4.228 4.340 0.000 0.000 0.208 36 L C 2.282 179.072 176.870 -0.133 0.000 1.085 36 L CA 1.679 56.429 54.840 -0.149 0.000 0.755 36 L CB -0.706 41.237 42.059 -0.193 0.000 0.904 36 L HN 0.154 nan 8.230 nan 0.000 0.435 37 R N -0.412 120.032 120.500 -0.093 0.000 2.240 37 R HA 0.026 4.366 4.340 0.000 0.000 0.203 37 R C 1.112 177.351 176.300 -0.101 0.000 1.011 37 R CA 0.782 56.828 56.100 -0.089 0.000 1.007 37 R CB 0.136 30.395 30.300 -0.068 0.000 0.911 37 R HN 0.406 nan 8.270 nan 0.000 0.468 38 G N 1.442 110.185 108.800 -0.096 0.000 2.149 38 G HA2 -0.273 3.687 3.960 0.000 0.000 0.235 38 G HA3 -0.273 3.687 3.960 0.000 0.000 0.235 38 G C 0.389 175.169 174.900 -0.200 0.000 1.018 38 G CA 0.392 45.366 45.100 -0.209 0.000 0.728 38 G HN 0.247 nan 8.290 nan 0.000 0.508 39 K N 0.823 121.187 120.400 -0.060 0.000 2.632 39 K HA 0.132 4.452 4.320 0.000 0.000 0.196 39 K C 1.404 178.017 176.600 0.022 0.000 1.023 39 K CA 1.073 57.342 56.287 -0.030 0.000 1.098 39 K CB -0.575 31.920 32.500 -0.007 0.000 0.862 39 K HN 0.913 nan 8.250 nan 0.000 0.504 40 H N -3.139 115.899 119.070 -0.054 0.000 2.916 40 H HA 0.413 4.969 4.556 0.000 0.000 0.262 40 H C -0.026 175.283 175.328 -0.031 0.000 1.178 40 H CA -0.749 55.270 56.048 -0.048 0.000 1.090 40 H CB 0.402 30.125 29.762 -0.066 0.000 1.657 40 H HN -0.114 nan 8.280 nan 0.000 0.601 41 K N 0.215 120.485 120.400 -0.218 0.000 2.082 41 K HA 0.702 5.022 4.320 0.000 0.000 0.246 41 K C -0.186 176.370 176.600 -0.073 0.000 1.061 41 K CA -1.008 55.187 56.287 -0.153 0.000 0.952 41 K CB 0.857 33.226 32.500 -0.218 0.000 1.513 41 K HN 0.049 nan 8.250 nan 0.000 0.631 42 A N 2.294 125.078 122.820 -0.060 0.000 3.046 42 A HA -0.032 4.288 4.320 0.000 0.000 0.259 42 A C 0.851 178.468 177.584 0.055 0.000 1.843 42 A CA 0.315 52.324 52.037 -0.046 0.000 1.451 42 A CB -0.794 18.116 19.000 -0.151 0.000 1.025 42 A HN 0.605 nan 8.150 nan 0.000 0.625 43 E N 0.712 120.921 120.200 0.015 0.000 2.533 43 E HA -0.165 4.185 4.350 0.000 0.000 0.201 43 E C -0.308 176.327 176.600 0.060 0.000 1.097 43 E CA -0.226 56.173 56.400 -0.001 0.000 0.887 43 E CB -0.249 29.409 29.700 -0.068 0.000 0.855 43 E HN 0.730 nan 8.360 nan 0.000 0.540 44 Y N 1.173 121.503 120.300 0.049 0.000 2.833 44 Y HA -0.141 4.409 4.550 0.000 0.000 0.391 44 Y C -0.184 175.708 175.900 -0.013 0.000 1.389 44 Y CA 1.420 59.570 58.100 0.084 0.000 1.817 44 Y CB -0.185 38.467 38.460 0.321 0.000 1.258 44 Y HN -0.052 nan 8.280 nan 0.000 0.488 45 T N 6.149 120.578 114.554 -0.208 0.000 4.041 45 T HA 0.056 4.406 4.350 0.000 0.000 0.149 45 T C -2.227 172.162 174.700 -0.518 0.000 0.492 45 T CA -0.453 61.425 62.100 -0.370 0.000 0.876 45 T CB -0.516 68.329 68.868 -0.038 0.000 1.330 45 T HN 0.381 nan 8.240 nan 0.000 0.509 46 P HA -0.048 nan 4.420 nan 0.000 0.226 46 P C 1.075 178.210 177.300 -0.274 0.000 1.146 46 P CA 1.026 63.880 63.100 -0.410 0.000 0.773 46 P CB -0.081 31.444 31.700 -0.292 0.000 0.772 47 H N -3.014 116.037 119.070 -0.031 0.000 2.582 47 H HA 0.241 4.797 4.556 0.000 0.000 0.269 47 H C 0.790 176.116 175.328 -0.004 0.000 0.962 47 H CA 0.277 56.317 56.048 -0.013 0.000 1.230 47 H CB -0.070 29.690 29.762 -0.003 0.000 1.445 47 H HN -0.037 nan 8.280 nan 0.000 0.528 48 V N 2.554 122.477 119.914 0.015 0.000 3.046 48 V HA 0.154 4.274 4.120 0.000 0.000 0.316 48 V C -0.417 175.656 176.094 -0.035 0.000 1.104 48 V CA -1.152 61.155 62.300 0.011 0.000 1.006 48 V CB 2.526 34.367 31.823 0.031 0.000 1.058 48 V HN 0.235 nan 8.190 nan 0.000 0.440 49 D N 0.110 120.487 120.400 -0.039 0.000 2.317 49 D HA 0.198 4.838 4.640 0.000 0.000 0.234 49 D C 0.640 176.892 176.300 -0.081 0.000 1.112 49 D CA -0.284 53.671 54.000 -0.076 0.000 0.840 49 D CB 1.524 42.265 40.800 -0.098 0.000 1.078 49 D HN 0.670 nan 8.370 nan 0.000 0.486 50 T N -0.921 113.579 114.554 -0.090 0.000 3.105 50 T HA 0.319 4.669 4.350 0.000 0.000 0.253 50 T C 1.080 175.700 174.700 -0.134 0.000 1.047 50 T CA -0.520 61.530 62.100 -0.083 0.000 0.944 50 T CB 0.028 68.861 68.868 -0.058 0.000 1.016 50 T HN 0.447 nan 8.240 nan 0.000 0.544 51 G N 1.403 110.105 108.800 -0.165 0.000 2.491 51 G HA2 0.401 4.361 3.960 0.000 0.000 0.242 51 G HA3 0.401 4.361 3.960 0.000 0.000 0.242 51 G C -0.655 174.119 174.900 -0.210 0.000 1.266 51 G CA -0.577 44.417 45.100 -0.177 0.000 0.844 51 G HN 0.297 nan 8.290 nan 0.000 0.571 52 D N 0.220 120.565 120.400 -0.092 0.000 2.302 52 D HA 0.145 4.785 4.640 0.000 0.000 0.248 52 D C -0.111 176.025 176.300 -0.274 0.000 1.094 52 D CA 0.292 54.251 54.000 -0.067 0.000 0.897 52 D CB 0.793 41.746 40.800 0.255 0.000 1.200 52 D HN 0.360 nan 8.370 nan 0.000 0.429 53 Y N 0.756 120.719 120.300 -0.561 0.000 2.526 53 Y HA 0.215 4.765 4.550 0.000 0.000 0.330 53 Y C 0.690 176.262 175.900 -0.547 0.000 1.156 53 Y CA -0.347 57.234 58.100 -0.865 0.000 1.419 53 Y CB 0.381 37.588 38.460 -2.088 0.000 1.250 53 Y HN 0.245 nan 8.280 nan 0.000 0.540 54 I N 5.839 126.302 120.570 -0.178 0.000 2.656 54 I HA 0.546 4.716 4.170 0.000 0.000 0.292 54 I C -1.374 174.745 176.117 0.003 0.000 1.144 54 I CA -1.104 60.195 61.300 -0.002 0.000 1.038 54 I CB 1.663 39.651 38.000 -0.021 0.000 1.244 54 I HN 0.519 nan 8.210 nan 0.000 0.420 55 I N 7.251 127.870 120.570 0.081 0.000 2.447 55 I HA 0.695 4.865 4.170 0.000 0.000 0.287 55 I C -0.267 175.904 176.117 0.091 0.000 1.023 55 I CA -0.919 60.437 61.300 0.092 0.000 1.083 55 I CB 1.610 39.719 38.000 0.181 0.000 1.245 55 I HN 0.549 nan 8.210 nan 0.000 0.434 56 V N 4.368 124.325 119.914 0.072 0.000 3.546 56 V HA 0.319 4.439 4.120 0.000 0.000 0.296 56 V C 0.184 176.357 176.094 0.132 0.000 1.082 56 V CA -0.046 62.298 62.300 0.074 0.000 1.086 56 V CB 1.316 33.167 31.823 0.047 0.000 1.174 56 V HN 0.877 nan 8.190 nan 0.000 0.464 57 L N -0.183 121.109 121.223 0.116 0.000 3.609 57 L HA 0.499 4.839 4.340 0.000 0.000 0.177 57 L C 0.863 177.805 176.870 0.120 0.000 1.172 57 L CA 0.524 55.450 54.840 0.142 0.000 0.849 57 L CB -0.961 41.164 42.059 0.111 0.000 1.539 57 L HN 0.763 nan 8.230 nan 0.000 0.623 58 N N 1.288 120.039 118.700 0.085 0.000 3.103 58 N HA 0.269 5.009 4.740 0.000 0.000 0.305 58 N C 1.002 176.550 175.510 0.062 0.000 1.232 58 N CA 0.647 53.739 53.050 0.069 0.000 1.190 58 N CB 0.382 38.901 38.487 0.054 0.000 1.461 58 N HN 0.415 nan 8.380 nan 0.000 0.538 59 A N 1.113 123.973 122.820 0.067 0.000 1.902 59 A HA -0.189 4.131 4.320 0.000 0.000 0.217 59 A C 1.772 179.374 177.584 0.029 0.000 1.181 59 A CA 1.415 53.483 52.037 0.052 0.000 0.623 59 A CB -0.224 18.804 19.000 0.046 0.000 0.818 59 A HN 0.557 nan 8.150 nan 0.000 0.443 60 D N -0.024 120.385 120.400 0.015 0.000 2.311 60 D HA -0.168 4.472 4.640 0.000 0.000 0.212 60 D C 1.085 177.387 176.300 0.004 0.000 0.972 60 D CA 1.274 55.265 54.000 -0.015 0.000 0.887 60 D CB -0.283 40.511 40.800 -0.011 0.000 0.915 60 D HN 0.546 nan 8.370 nan 0.000 0.497 61 K N 0.318 120.738 120.400 0.034 0.000 2.413 61 K HA 0.179 4.499 4.320 0.000 0.000 0.204 61 K C 0.326 176.970 176.600 0.073 0.000 1.041 61 K CA -0.330 55.986 56.287 0.048 0.000 1.082 61 K CB 1.908 34.432 32.500 0.040 0.000 0.871 61 K HN -0.026 nan 8.250 nan 0.000 0.535 62 V N 1.652 121.622 119.914 0.093 0.000 2.843 62 V HA 0.319 4.439 4.120 0.000 0.000 0.305 62 V C -0.299 175.895 176.094 0.167 0.000 1.065 62 V CA -0.253 62.117 62.300 0.118 0.000 1.116 62 V CB 0.790 32.689 31.823 0.126 0.000 0.968 62 V HN 0.294 nan 8.190 nan 0.000 0.487 63 A N 5.203 128.090 122.820 0.111 0.000 2.306 63 A HA 0.594 4.914 4.320 0.000 0.000 0.314 63 A C 0.615 178.211 177.584 0.020 0.000 1.164 63 A CA 0.139 52.226 52.037 0.084 0.000 0.822 63 A CB 1.695 20.721 19.000 0.043 0.000 1.130 63 A HN 1.225 nan 8.150 nan 0.000 0.496 64 V N 1.683 121.549 119.914 -0.080 0.000 2.685 64 V HA 0.091 4.211 4.120 0.000 0.000 0.244 64 V C 0.504 176.506 176.094 -0.153 0.000 1.054 64 V CA 1.916 64.060 62.300 -0.260 0.000 1.076 64 V CB -0.728 30.701 31.823 -0.657 0.000 0.725 64 V HN 1.259 nan 8.190 nan 0.000 0.467 65 T N 1.065 115.562 114.554 -0.096 0.000 2.260 65 T HA 0.148 4.498 4.350 0.000 0.000 0.543 65 T C 0.085 174.745 174.700 -0.067 0.000 0.855 65 T CA 0.838 62.902 62.100 -0.060 0.000 2.888 65 T CB -1.845 66.999 68.868 -0.041 0.000 1.762 65 T HN 1.482 nan 8.240 nan 0.000 0.477 66 G N 1.809 110.575 108.800 -0.056 0.000 2.356 66 G HA2 0.345 4.305 3.960 0.000 0.000 0.266 66 G HA3 0.345 4.305 3.960 0.000 0.000 0.266 66 G C -0.317 174.560 174.900 -0.038 0.000 1.312 66 G CA -0.121 44.950 45.100 -0.048 0.000 0.922 66 G HN 0.464 nan 8.290 nan 0.000 0.480 67 N N 0.764 119.444 118.700 -0.033 0.000 2.295 67 N HA 0.088 4.828 4.740 0.000 0.000 0.221 67 N C 1.431 176.926 175.510 -0.025 0.000 1.129 67 N CA 0.581 53.619 53.050 -0.019 0.000 0.836 67 N CB 0.003 38.484 38.487 -0.010 0.000 1.040 67 N HN 0.638 nan 8.380 nan 0.000 0.494 68 K N -1.058 119.305 120.400 -0.061 0.000 2.358 68 K HA 0.168 4.488 4.320 0.000 0.000 0.197 68 K C 1.516 178.044 176.600 -0.120 0.000 1.025 68 K CA -0.296 55.938 56.287 -0.088 0.000 1.104 68 K CB 0.435 32.856 32.500 -0.132 0.000 0.855 68 K HN -0.175 nan 8.250 nan 0.000 0.531 69 R N 2.158 122.615 120.500 -0.072 0.000 2.200 69 R HA -0.090 4.250 4.340 0.000 0.000 0.234 69 R C 0.879 177.318 176.300 0.231 0.000 1.127 69 R CA 2.033 58.176 56.100 0.073 0.000 0.989 69 R CB -0.225 30.145 30.300 0.118 0.000 0.869 69 R HN 0.421 nan 8.270 nan 0.000 0.459 70 T N -5.264 109.362 114.554 0.119 0.000 3.403 70 T HA 0.255 4.605 4.350 0.000 0.000 0.308 70 T C -0.198 174.551 174.700 0.081 0.000 0.952 70 T CA -0.524 61.645 62.100 0.116 0.000 0.970 70 T CB 0.403 69.318 68.868 0.080 0.000 1.189 70 T HN -0.050 nan 8.240 nan 0.000 0.528 71 D N 0.428 120.867 120.400 0.065 0.000 2.594 71 D HA 0.280 4.920 4.640 0.000 0.000 0.256 71 D C 0.592 176.910 176.300 0.029 0.000 1.393 71 D CA -0.321 53.703 54.000 0.040 0.000 0.797 71 D CB 0.644 41.456 40.800 0.020 0.000 1.110 71 D HN 0.117 nan 8.370 nan 0.000 0.495 72 K N 0.119 120.557 120.400 0.064 0.000 2.462 72 K HA 0.245 4.565 4.320 0.000 0.000 0.257 72 K C 1.439 178.033 176.600 -0.010 0.000 1.062 72 K CA -0.006 56.301 56.287 0.033 0.000 0.923 72 K CB 0.549 33.147 32.500 0.163 0.000 1.210 72 K HN -0.037 nan 8.250 nan 0.000 0.502 73 V N -3.727 116.109 119.914 -0.131 0.000 3.449 73 V HA 0.182 4.302 4.120 0.000 0.000 0.208 73 V C -0.202 175.656 176.094 -0.392 0.000 1.269 73 V CA -0.210 61.898 62.300 -0.321 0.000 1.301 73 V CB -0.968 30.748 31.823 -0.179 0.000 1.306 73 V HN 0.664 nan 8.190 nan 0.000 0.531 74 Y N 0.857 121.043 120.300 -0.190 0.000 2.945 74 Y HA -0.192 4.358 4.550 0.000 0.000 0.161 74 Y C -0.484 175.352 175.900 -0.107 0.000 1.672 74 Y CA 0.511 58.565 58.100 -0.076 0.000 0.920 74 Y CB -2.193 36.256 38.460 -0.020 0.000 1.489 74 Y HN 0.511 nan 8.280 nan 0.000 0.354 75 Y N 2.223 122.659 120.300 0.226 0.000 2.387 75 Y HA 0.633 5.183 4.550 0.000 0.000 0.336 75 Y C 0.746 176.821 175.900 0.292 0.000 1.067 75 Y CA -0.780 57.445 58.100 0.207 0.000 1.114 75 Y CB 1.275 39.803 38.460 0.113 0.000 1.208 75 Y HN 0.424 nan 8.280 nan 0.000 0.458 76 H N -0.340 118.889 119.070 0.266 0.000 3.008 76 H HA 0.450 5.006 4.556 0.000 0.000 0.354 76 H C -2.049 173.397 175.328 0.198 0.000 1.252 76 H CA -1.065 55.104 56.048 0.201 0.000 1.117 76 H CB 1.798 31.645 29.762 0.142 0.000 1.857 76 H HN 0.839 nan 8.280 nan 0.000 0.547 77 H N 0.956 120.089 119.070 0.106 0.000 2.589 77 H HA 0.219 4.775 4.556 0.000 0.000 0.335 77 H C 0.861 176.243 175.328 0.091 0.000 1.019 77 H CA 0.140 56.211 56.048 0.038 0.000 1.213 77 H CB 1.607 31.398 29.762 0.048 0.000 1.472 77 H HN 0.838 nan 8.280 nan 0.000 0.508 78 T N 1.239 115.739 114.554 -0.089 0.000 3.007 78 T HA 0.083 4.433 4.350 0.000 0.000 0.270 78 T C 1.498 176.363 174.700 0.275 0.000 1.107 78 T CA 0.780 62.938 62.100 0.096 0.000 1.118 78 T CB -0.095 68.768 68.868 -0.009 0.000 0.889 78 T HN 0.953 nan 8.240 nan 0.000 0.506 79 G N 0.552 109.556 108.800 0.341 0.000 2.143 79 G HA2 -0.084 3.876 3.960 0.000 0.000 0.175 79 G HA3 -0.084 3.876 3.960 0.000 0.000 0.175 79 G C -0.293 174.667 174.900 0.099 0.000 1.004 79 G CA -0.096 45.177 45.100 0.288 0.000 0.671 79 G HN 0.818 nan 8.290 nan 0.000 0.512 80 H N -1.219 117.880 119.070 0.050 0.000 2.907 80 H HA 0.748 5.304 4.556 0.000 0.000 0.361 80 H C 1.691 177.040 175.328 0.036 0.000 1.194 80 H CA -0.397 55.673 56.048 0.038 0.000 1.152 80 H CB 0.537 30.290 29.762 -0.015 0.000 1.867 80 H HN 0.153 nan 8.280 nan 0.000 0.561 81 I N -0.185 120.496 120.570 0.186 0.000 4.907 81 I HA -0.449 3.721 4.170 0.000 0.000 0.038 81 I C 2.305 178.459 176.117 0.062 0.000 0.635 81 I CA 1.806 63.169 61.300 0.105 0.000 0.234 81 I CB -1.204 36.840 38.000 0.073 0.000 0.333 81 I HN 0.841 nan 8.210 nan 0.000 0.156 82 G N -0.281 108.516 108.800 -0.005 0.000 2.529 82 G HA2 -0.026 3.934 3.960 0.000 0.000 0.219 82 G HA3 -0.026 3.934 3.960 0.000 0.000 0.219 82 G C 1.357 176.170 174.900 -0.145 0.000 1.177 82 G CA 2.540 47.617 45.100 -0.040 0.000 0.773 82 G HN 1.590 nan 8.290 nan 0.000 0.573 83 G N 0.210 108.795 108.800 -0.358 0.000 4.328 83 G HA2 -0.397 3.563 3.960 0.000 0.000 0.222 83 G HA3 -0.397 3.563 3.960 0.000 0.000 0.222 83 G C 0.731 175.297 174.900 -0.556 0.000 1.366 83 G CA 0.772 45.305 45.100 -0.946 0.000 1.115 83 G HN 1.163 nan 8.290 nan 0.000 0.667 84 I N 3.015 123.461 120.570 -0.208 0.000 2.769 84 I HA 0.356 4.526 4.170 0.000 0.000 0.285 84 I C 0.470 176.545 176.117 -0.069 0.000 1.173 84 I CA 0.263 61.556 61.300 -0.012 0.000 1.389 84 I CB -0.064 37.977 38.000 0.069 0.000 1.404 84 I HN 0.324 nan 8.210 nan 0.000 0.544 85 K N 6.416 126.726 120.400 -0.149 0.000 2.221 85 K HA 0.432 4.752 4.320 0.000 0.000 0.258 85 K C -0.614 175.991 176.600 0.008 0.000 0.944 85 K CA -0.779 55.413 56.287 -0.159 0.000 0.823 85 K CB 1.620 33.883 32.500 -0.395 0.000 1.113 85 K HN 0.597 nan 8.250 nan 0.000 0.431 86 Q N 0.684 120.511 119.800 0.045 0.000 2.257 86 Q HA 0.693 5.033 4.340 0.000 0.000 0.262 86 Q C -1.460 174.547 176.000 0.012 0.000 0.997 86 Q CA -0.736 55.080 55.803 0.021 0.000 0.873 86 Q CB 1.972 30.740 28.738 0.050 0.000 1.312 86 Q HN 0.698 nan 8.270 nan 0.000 0.450 87 A N 1.719 124.529 122.820 -0.017 0.000 2.483 87 A HA 0.239 4.559 4.320 0.000 0.000 0.298 87 A C -0.711 176.901 177.584 0.046 0.000 1.052 87 A CA -0.555 51.493 52.037 0.019 0.000 0.978 87 A CB 1.147 20.171 19.000 0.040 0.000 1.506 87 A HN 0.528 nan 8.150 nan 0.000 0.388 88 T N 1.337 115.918 114.554 0.046 0.000 2.907 88 T HA 0.369 4.719 4.350 0.000 0.000 0.298 88 T C 1.241 176.031 174.700 0.149 0.000 1.017 88 T CA 0.372 62.543 62.100 0.119 0.000 1.118 88 T CB -0.176 68.746 68.868 0.089 0.000 0.948 88 T HN 0.955 nan 8.240 nan 0.000 0.531 89 F N 3.469 123.494 119.950 0.126 0.000 2.053 89 F HA -0.277 4.250 4.527 0.000 0.000 0.295 89 F C 2.389 178.183 175.800 -0.011 0.000 1.102 89 F CA 2.759 60.799 58.000 0.067 0.000 1.225 89 F CB -0.236 38.860 39.000 0.161 0.000 0.961 89 F HN 0.906 nan 8.300 nan 0.000 0.495 90 E N -0.035 120.254 120.200 0.148 0.000 2.114 90 E HA -0.307 4.043 4.350 0.000 0.000 0.199 90 E C 1.963 178.508 176.600 -0.092 0.000 1.008 90 E CA 2.057 58.471 56.400 0.024 0.000 0.810 90 E CB -0.334 29.430 29.700 0.105 0.000 0.739 90 E HN 0.720 nan 8.360 nan 0.000 0.456 91 E N -0.577 119.581 120.200 -0.070 0.000 2.230 91 E HA -0.065 4.285 4.350 0.000 0.000 0.192 91 E C 2.142 178.651 176.600 -0.151 0.000 0.987 91 E CA 0.475 56.826 56.400 -0.083 0.000 0.841 91 E CB 0.024 29.701 29.700 -0.040 0.000 0.783 91 E HN 0.355 nan 8.360 nan 0.000 0.481 92 M N 0.260 119.719 119.600 -0.235 0.000 2.296 92 M HA -0.097 4.383 4.480 0.000 0.000 0.265 92 M C 1.965 178.056 176.300 -0.349 0.000 1.064 92 M CA 0.867 55.971 55.300 -0.327 0.000 1.109 92 M CB -0.276 32.011 32.600 -0.521 0.000 1.396 92 M HN 0.146 nan 8.290 nan 0.000 0.430 93 I N 0.682 121.008 120.570 -0.406 0.000 2.252 93 I HA -0.108 4.062 4.170 0.000 0.000 0.245 93 I C 1.509 177.517 176.117 -0.182 0.000 1.102 93 I CA 0.619 61.728 61.300 -0.318 0.000 1.385 93 I CB -0.784 37.016 38.000 -0.332 0.000 1.064 93 I HN 0.074 nan 8.210 nan 0.000 0.414 94 A N 2.091 124.821 122.820 -0.150 0.000 2.981 94 A HA 0.484 4.804 4.320 0.000 0.000 0.280 94 A C 0.085 177.619 177.584 -0.083 0.000 1.743 94 A CA -0.048 51.933 52.037 -0.093 0.000 1.430 94 A CB -1.185 17.773 19.000 -0.069 0.000 1.085 94 A HN 0.508 nan 8.150 nan 0.000 0.597 95 R N -0.986 119.465 120.500 -0.081 0.000 5.993 95 R HA -0.068 4.272 4.340 0.000 0.000 0.214 95 R C -0.737 175.510 176.300 -0.088 0.000 0.881 95 R CA -0.286 55.773 56.100 -0.069 0.000 1.317 95 R CB -0.794 29.469 30.300 -0.061 0.000 1.335 95 R HN 0.350 nan 8.270 nan 0.000 0.686 96 R N 1.994 122.453 120.500 -0.068 0.000 2.114 96 R HA -0.122 4.218 4.340 0.000 0.000 0.164 96 R C -1.247 174.991 176.300 -0.104 0.000 0.443 96 R CA 0.781 56.839 56.100 -0.070 0.000 0.438 96 R CB -0.040 30.222 30.300 -0.063 0.000 1.627 96 R HN 0.550 nan 8.270 nan 0.000 0.550 97 P HA -0.069 nan 4.420 nan 0.000 0.241 97 P C 0.037 177.286 177.300 -0.086 0.000 1.191 97 P CA 0.620 63.636 63.100 -0.139 0.000 0.771 97 P CB 0.233 31.856 31.700 -0.128 0.000 0.929 98 E N 0.229 120.401 120.200 -0.047 0.000 2.510 98 E HA -0.124 4.226 4.350 0.000 0.000 0.202 98 E C 1.595 178.189 176.600 -0.010 0.000 1.072 98 E CA 0.527 56.919 56.400 -0.014 0.000 0.883 98 E CB -0.302 29.392 29.700 -0.009 0.000 0.818 98 E HN 0.352 nan 8.360 nan 0.000 0.548 99 R N 0.086 120.556 120.500 -0.050 0.000 2.437 99 R HA 0.099 4.439 4.340 0.000 0.000 0.257 99 R C 1.798 178.071 176.300 -0.045 0.000 0.927 99 R CA -0.060 56.015 56.100 -0.041 0.000 1.078 99 R CB 0.660 30.911 30.300 -0.082 0.000 1.161 99 R HN -0.047 nan 8.270 nan 0.000 0.529 100 V N 0.896 120.771 119.914 -0.064 0.000 2.346 100 V HA -0.159 3.961 4.120 0.000 0.000 0.244 100 V C 1.927 178.103 176.094 0.137 0.000 1.037 100 V CA 1.217 63.542 62.300 0.042 0.000 1.029 100 V CB -0.125 31.747 31.823 0.082 0.000 0.663 100 V HN 0.272 nan 8.190 nan 0.000 0.454 101 I N 0.377 121.000 120.570 0.088 0.000 3.176 101 I HA -0.117 4.053 4.170 0.000 0.000 0.275 101 I C 2.248 178.407 176.117 0.069 0.000 1.298 101 I CA 1.328 62.673 61.300 0.074 0.000 1.445 101 I CB -0.982 37.046 38.000 0.048 0.000 1.075 101 I HN 0.545 nan 8.210 nan 0.000 0.482 102 E N 1.819 122.084 120.200 0.109 0.000 2.099 102 E HA -0.111 4.239 4.350 0.000 0.000 0.191 102 E C 2.153 178.917 176.600 0.274 0.000 0.962 102 E CA 0.511 57.032 56.400 0.202 0.000 0.826 102 E CB 0.140 29.951 29.700 0.184 0.000 0.788 102 E HN 0.442 nan 8.360 nan 0.000 0.461 103 I N -1.255 119.439 120.570 0.208 0.000 3.226 103 I HA 0.272 4.442 4.170 0.000 0.000 0.277 103 I C 1.810 178.052 176.117 0.208 0.000 1.243 103 I CA 0.904 62.336 61.300 0.219 0.000 1.459 103 I CB 0.476 38.609 38.000 0.222 0.000 1.093 103 I HN 0.032 nan 8.210 nan 0.000 0.453 104 A N 0.277 123.213 122.820 0.192 0.000 2.238 104 A HA 0.279 4.599 4.320 0.000 0.000 0.208 104 A C 2.071 179.703 177.584 0.080 0.000 1.177 104 A CA 1.030 53.153 52.037 0.142 0.000 0.804 104 A CB -0.377 18.718 19.000 0.158 0.000 0.823 104 A HN 0.397 nan 8.150 nan 0.000 0.482 105 V N -1.523 118.435 119.914 0.072 0.000 3.548 105 V HA 0.170 4.290 4.120 0.000 0.000 0.279 105 V C 1.753 177.869 176.094 0.037 0.000 1.446 105 V CA 1.267 63.567 62.300 -0.001 0.000 1.023 105 V CB 0.404 32.163 31.823 -0.108 0.000 0.820 105 V HN 0.397 nan 8.190 nan 0.000 0.438 106 K N 1.187 121.704 120.400 0.195 0.000 2.167 106 K HA 0.181 4.501 4.320 0.000 0.000 0.203 106 K C 1.919 178.607 176.600 0.148 0.000 1.052 106 K CA 1.831 58.295 56.287 0.295 0.000 0.956 106 K CB -0.782 31.971 32.500 0.422 0.000 0.735 106 K HN 0.417 nan 8.250 nan 0.000 0.451 107 G N 0.460 109.328 108.800 0.114 0.000 2.448 107 G HA2 -0.197 3.763 3.960 0.000 0.000 0.219 107 G HA3 -0.197 3.763 3.960 0.000 0.000 0.219 107 G C 1.389 176.317 174.900 0.046 0.000 1.127 107 G CA 0.949 46.092 45.100 0.071 0.000 0.766 107 G HN 0.288 nan 8.290 nan 0.000 0.552 108 M N -0.435 119.188 119.600 0.039 0.000 2.501 108 M HA 0.305 4.785 4.480 0.000 0.000 0.261 108 M C 0.530 176.833 176.300 0.005 0.000 1.129 108 M CA 0.186 55.492 55.300 0.011 0.000 1.126 108 M CB 0.148 32.744 32.600 -0.007 0.000 1.359 108 M HN 0.001 nan 8.290 nan 0.000 0.471 109 L N 1.976 123.211 121.223 0.021 0.000 2.395 109 L HA 0.264 4.604 4.340 0.000 0.000 0.269 109 L C -1.896 174.994 176.870 0.034 0.000 1.133 109 L CA -1.685 53.167 54.840 0.020 0.000 0.812 109 L CB 0.376 42.457 42.059 0.036 0.000 1.125 109 L HN -0.065 nan 8.230 nan 0.000 0.452 110 P HA 0.410 nan 4.420 nan 0.000 0.325 110 P C -0.985 176.328 177.300 0.022 0.000 1.298 110 P CA -0.406 62.703 63.100 0.015 0.000 0.771 110 P CB 1.100 32.800 31.700 -0.001 0.000 1.389 111 K N -2.414 117.995 120.400 0.015 0.000 1.789 111 K HA -0.173 4.147 4.320 0.000 0.000 0.500 111 K C 0.907 177.518 176.600 0.019 0.000 1.852 111 K CA 1.358 57.655 56.287 0.016 0.000 0.769 111 K CB -2.397 30.112 32.500 0.015 0.000 1.303 111 K HN 0.801 nan 8.250 nan 0.000 0.656 112 G N -0.593 108.218 108.800 0.018 0.000 4.120 112 G HA2 0.184 4.144 3.960 0.000 0.000 0.195 112 G HA3 0.184 4.144 3.960 0.000 0.000 0.195 112 G C -1.834 173.075 174.900 0.014 0.000 1.420 112 G CA 0.469 45.578 45.100 0.015 0.000 0.981 112 G HN 0.408 nan 8.290 nan 0.000 0.496 113 P HA 0.136 nan 4.420 nan 0.000 0.211 113 P C 1.977 179.289 177.300 0.019 0.000 1.191 113 P CA 0.463 63.573 63.100 0.015 0.000 0.909 113 P CB -0.016 31.693 31.700 0.015 0.000 0.770 114 L N -0.215 121.019 121.223 0.020 0.000 2.201 114 L HA 0.072 4.412 4.340 0.000 0.000 0.212 114 L C 2.047 178.929 176.870 0.019 0.000 1.105 114 L CA 2.038 56.888 54.840 0.017 0.000 0.775 114 L CB -1.389 40.680 42.059 0.016 0.000 0.913 114 L HN -0.029 nan 8.230 nan 0.000 0.440 115 G N -1.254 107.561 108.800 0.025 0.000 2.484 115 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 115 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 115 G C 1.716 176.661 174.900 0.074 0.000 1.130 115 G CA 0.451 45.575 45.100 0.039 0.000 0.784 115 G HN 0.261 nan 8.290 nan 0.000 0.543 116 R N 0.763 121.299 120.500 0.060 0.000 2.173 116 R HA 0.338 4.678 4.340 0.000 0.000 0.208 116 R C 2.604 178.958 176.300 0.090 0.000 1.035 116 R CA 1.056 57.198 56.100 0.070 0.000 1.004 116 R CB -0.738 29.568 30.300 0.011 0.000 0.917 116 R HN 0.162 nan 8.270 nan 0.000 0.462 117 A N 0.267 123.120 122.820 0.055 0.000 1.969 117 A HA -0.092 4.228 4.320 0.000 0.000 0.218 117 A C 2.001 179.600 177.584 0.025 0.000 1.169 117 A CA 1.399 53.461 52.037 0.041 0.000 0.635 117 A CB -0.426 18.586 19.000 0.020 0.000 0.810 117 A HN 0.318 nan 8.150 nan 0.000 0.445 118 M N -2.113 117.498 119.600 0.019 0.000 2.557 118 M HA 0.007 4.487 4.480 0.000 0.000 0.259 118 M C 1.705 177.988 176.300 -0.027 0.000 1.086 118 M CA 0.884 56.160 55.300 -0.040 0.000 1.096 118 M CB -0.195 32.376 32.600 -0.047 0.000 1.424 118 M HN 0.508 nan 8.290 nan 0.000 0.488 119 F N 0.830 120.739 119.950 -0.067 0.000 2.317 119 F HA 0.032 4.559 4.527 0.000 0.000 0.293 119 F C 2.046 177.817 175.800 -0.049 0.000 1.085 119 F CA 1.038 59.006 58.000 -0.053 0.000 1.390 119 F CB -0.060 38.923 39.000 -0.028 0.000 1.077 119 F HN -0.095 nan 8.300 nan 0.000 0.517 120 R N 0.537 121.181 120.500 0.240 0.000 2.316 120 R HA -0.144 4.196 4.340 0.000 0.000 0.232 120 R C 1.464 177.832 176.300 0.113 0.000 1.137 120 R CA 1.141 57.346 56.100 0.176 0.000 1.012 120 R CB -0.343 30.038 30.300 0.134 0.000 0.859 120 R HN 0.255 nan 8.270 nan 0.000 0.474 121 K N 0.072 120.447 120.400 -0.042 0.000 2.404 121 K HA 0.070 4.390 4.320 0.000 0.000 0.194 121 K C -0.232 176.270 176.600 -0.163 0.000 1.023 121 K CA 0.030 56.198 56.287 -0.198 0.000 1.094 121 K CB 0.377 32.551 32.500 -0.543 0.000 0.841 121 K HN 0.010 nan 8.250 nan 0.000 0.523 122 L N 1.785 122.935 121.223 -0.123 0.000 2.294 122 L HA 0.305 4.645 4.340 0.000 0.000 0.283 122 L C -0.925 175.917 176.870 -0.046 0.000 1.015 122 L CA -0.501 54.248 54.840 -0.152 0.000 0.831 122 L CB 0.797 42.646 42.059 -0.350 0.000 1.217 122 L HN -0.263 nan 8.230 nan 0.000 0.420 123 K N 2.568 122.945 120.400 -0.038 0.000 2.132 123 K HA 0.610 4.930 4.320 0.000 0.000 0.241 123 K C 0.117 176.705 176.600 -0.020 0.000 1.000 123 K CA -0.150 56.110 56.287 -0.044 0.000 0.911 123 K CB 1.987 34.434 32.500 -0.087 0.000 1.093 123 K HN 0.336 nan 8.250 nan 0.000 0.460 124 V N 0.025 119.888 119.914 -0.086 0.000 3.177 124 V HA 0.180 4.300 4.120 0.000 0.000 0.220 124 V C -0.486 175.672 176.094 0.106 0.000 1.395 124 V CA 0.336 62.639 62.300 0.005 0.000 1.317 124 V CB -0.361 31.465 31.823 0.004 0.000 1.148 124 V HN 0.787 nan 8.190 nan 0.000 0.499 125 Y N 0.906 121.272 120.300 0.109 0.000 2.744 125 Y HA -0.068 4.482 4.550 0.000 0.000 0.408 125 Y C 0.411 176.347 175.900 0.061 0.000 1.102 125 Y CA 1.302 59.458 58.100 0.093 0.000 2.076 125 Y CB -1.605 36.929 38.460 0.122 0.000 1.106 125 Y HN 0.964 nan 8.280 nan 0.000 0.668 126 A N 0.098 123.078 122.820 0.265 0.000 3.068 126 A HA 0.583 4.903 4.320 0.000 0.000 0.269 126 A C 0.064 177.706 177.584 0.096 0.000 1.259 126 A CA 0.548 52.666 52.037 0.135 0.000 0.938 126 A CB 0.193 19.244 19.000 0.084 0.000 1.433 126 A HN 2.381 nan 8.150 nan 0.000 0.664 127 G N 1.505 110.361 108.800 0.092 0.000 2.604 127 G HA2 0.163 4.123 3.960 0.000 0.000 0.225 127 G HA3 0.163 4.123 3.960 0.000 0.000 0.225 127 G C -0.128 174.796 174.900 0.039 0.000 1.059 127 G CA -0.268 44.865 45.100 0.056 0.000 1.203 127 G HN 1.214 nan 8.290 nan 0.000 0.630 128 N N -0.319 118.411 118.700 0.050 0.000 2.714 128 N HA -0.154 4.586 4.740 0.000 0.000 0.253 128 N C -0.132 175.378 175.510 0.001 0.000 1.024 128 N CA 2.227 55.301 53.050 0.040 0.000 0.726 128 N CB -0.572 37.932 38.487 0.028 0.000 0.908 128 N HN 1.199 nan 8.380 nan 0.000 0.542 129 E N -0.050 120.130 120.200 -0.034 0.000 2.397 129 E HA 0.399 4.749 4.350 0.000 0.000 0.293 129 E C -0.591 175.744 176.600 -0.442 0.000 0.930 129 E CA -0.840 55.449 56.400 -0.186 0.000 0.793 129 E CB 0.992 30.572 29.700 -0.199 0.000 1.259 129 E HN 0.367 nan 8.360 nan 0.000 0.406 130 H N 0.711 119.493 119.070 -0.480 0.000 2.865 130 H HA 0.463 5.019 4.556 0.000 0.000 0.362 130 H C -1.093 174.033 175.328 -0.336 0.000 1.114 130 H CA -1.016 54.676 56.048 -0.592 0.000 1.208 130 H CB 1.232 30.977 29.762 -0.028 0.000 1.727 130 H HN 0.516 nan 8.280 nan 0.000 0.534 131 N N 1.276 119.786 118.700 -0.317 0.000 2.314 131 N HA 0.006 4.746 4.740 0.000 0.000 0.200 131 N C -0.148 175.152 175.510 -0.350 0.000 1.135 131 N CA -0.175 52.676 53.050 -0.332 0.000 0.835 131 N CB 0.230 38.562 38.487 -0.258 0.000 0.989 131 N HN 0.545 nan 8.380 nan 0.000 0.478 132 H N -0.350 118.863 119.070 0.238 0.000 2.469 132 H HA 0.320 4.876 4.556 0.000 0.000 0.286 132 H C 0.991 176.414 175.328 0.159 0.000 1.106 132 H CA -0.189 55.957 56.048 0.163 0.000 1.055 132 H CB 0.454 30.352 29.762 0.227 0.000 1.618 132 H HN 0.254 nan 8.280 nan 0.000 0.559 133 A N 0.856 123.754 122.820 0.130 0.000 2.119 133 A HA 0.095 4.415 4.320 0.000 0.000 0.217 133 A C 2.358 179.922 177.584 -0.033 0.000 1.153 133 A CA 0.999 53.084 52.037 0.081 0.000 0.692 133 A CB -0.142 18.732 19.000 -0.211 0.000 0.799 133 A HN 0.389 nan 8.150 nan 0.000 0.458 134 A N -1.303 121.459 122.820 -0.096 0.000 2.206 134 A HA 0.068 4.388 4.320 0.000 0.000 0.211 134 A C 1.633 179.085 177.584 -0.220 0.000 1.158 134 A CA 1.020 52.976 52.037 -0.135 0.000 0.761 134 A CB -0.128 18.795 19.000 -0.128 0.000 0.801 134 A HN 0.410 nan 8.150 nan 0.000 0.473 135 Q N -0.200 119.404 119.800 -0.328 0.000 2.204 135 Q HA 0.148 4.488 4.340 0.000 0.000 0.209 135 Q C -0.421 175.324 176.000 -0.426 0.000 0.861 135 Q CA 0.026 55.448 55.803 -0.635 0.000 0.971 135 Q CB 0.226 28.080 28.738 -1.472 0.000 1.095 135 Q HN 0.501 nan 8.270 nan 0.000 0.486 136 Q N 0.449 120.137 119.800 -0.187 0.000 2.454 136 Q HA -0.163 4.177 4.340 0.000 0.000 0.341 136 Q C -2.212 173.763 176.000 -0.042 0.000 1.437 136 Q CA 0.555 56.306 55.803 -0.086 0.000 0.935 136 Q CB -1.520 27.169 28.738 -0.083 0.000 1.164 136 Q HN 0.365 nan 8.270 nan 0.000 0.373 137 P HA 0.090 nan 4.420 nan 0.000 0.276 137 P C -0.374 176.925 177.300 -0.003 0.000 1.230 137 P CA 0.065 63.185 63.100 0.033 0.000 0.776 137 P CB 0.827 32.537 31.700 0.015 0.000 0.888 138 Q N 2.831 122.591 119.800 -0.066 0.000 2.398 138 Q HA 0.300 4.640 4.340 0.000 0.000 0.251 138 Q C 0.079 176.129 176.000 0.084 0.000 0.999 138 Q CA -0.863 54.924 55.803 -0.026 0.000 0.874 138 Q CB 0.907 29.595 28.738 -0.084 0.000 1.215 138 Q HN 0.389 nan 8.270 nan 0.000 0.470 139 V N 2.393 122.362 119.914 0.091 0.000 2.992 139 V HA -0.056 4.064 4.120 0.000 0.000 0.294 139 V C -0.065 176.130 176.094 0.168 0.000 1.254 139 V CA 0.202 62.570 62.300 0.114 0.000 1.359 139 V CB -0.031 31.836 31.823 0.075 0.000 0.914 139 V HN 0.697 nan 8.190 nan 0.000 0.519 140 L N 3.686 124.993 121.223 0.140 0.000 2.526 140 L HA 0.537 4.877 4.340 0.000 0.000 0.263 140 L C -1.280 175.601 176.870 0.019 0.000 0.943 140 L CA -0.401 54.492 54.840 0.088 0.000 0.859 140 L CB 2.245 44.347 42.059 0.072 0.000 1.313 140 L HN 1.084 nan 8.230 nan 0.000 0.406 141 D N 5.599 125.995 120.400 -0.008 0.000 2.280 141 D HA 0.488 5.128 4.640 0.000 0.000 0.236 141 D C 0.490 176.764 176.300 -0.043 0.000 1.082 141 D CA -0.274 53.717 54.000 -0.015 0.000 0.834 141 D CB 2.307 43.104 40.800 -0.006 0.000 1.100 141 D HN 0.473 nan 8.370 nan 0.000 0.486 142 I N 0.000 120.546 120.570 -0.039 0.000 2.984 142 I HA 0.000 4.170 4.170 0.000 0.000 0.288 142 I CA 0.000 61.267 61.300 -0.054 0.000 1.566 142 I CB 0.000 37.970 38.000 -0.050 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494