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 2x2c_1_O DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGXHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 V N -0.498 119.432 119.914 0.027 0.000 3.177 2 V HA 0.676 4.796 4.120 0.000 0.000 0.319 2 V C -0.087 176.033 176.094 0.043 0.000 1.125 2 V CA -1.077 61.244 62.300 0.035 0.000 1.029 2 V CB 1.486 33.328 31.823 0.032 0.000 1.119 2 V HN 0.836 nan 8.190 nan 0.000 0.452 3 N N 2.751 121.485 118.700 0.056 0.000 2.454 3 N HA 0.282 5.022 4.740 0.000 0.000 0.260 3 N C -2.333 173.202 175.510 0.042 0.000 1.218 3 N CA -0.799 52.288 53.050 0.062 0.000 0.904 3 N CB 0.240 38.782 38.487 0.091 0.000 1.065 3 N HN 0.649 nan 8.380 nan 0.000 0.462 4 P HA 0.152 nan 4.420 nan 0.000 0.274 4 P C -0.677 176.648 177.300 0.042 0.000 1.237 4 P CA -0.168 62.958 63.100 0.043 0.000 0.793 4 P CB 0.686 32.416 31.700 0.051 0.000 0.977 5 T N 0.733 115.324 114.554 0.061 0.000 2.824 5 T HA 0.466 4.816 4.350 0.000 0.000 0.282 5 T C -0.043 174.736 174.700 0.132 0.000 0.993 5 T CA -0.520 61.625 62.100 0.076 0.000 0.967 5 T CB 1.198 70.100 68.868 0.057 0.000 0.960 5 T HN 0.401 nan 8.240 nan 0.000 0.441 6 V N 1.502 121.524 119.914 0.180 0.000 2.919 6 V HA 0.983 5.103 4.120 0.000 0.000 0.316 6 V C -1.058 175.180 176.094 0.241 0.000 1.077 6 V CA -1.349 61.072 62.300 0.202 0.000 0.977 6 V CB 1.508 33.451 31.823 0.200 0.000 1.039 6 V HN 0.799 nan 8.190 nan 0.000 0.441 7 F N 1.451 121.494 119.950 0.155 0.000 2.546 7 F HA 0.908 5.435 4.527 -0.000 0.000 0.320 7 F C -1.645 174.402 175.800 0.411 0.000 1.076 7 F CA -1.403 56.680 58.000 0.138 0.000 0.928 7 F CB 1.823 40.875 39.000 0.087 0.000 1.189 7 F HN 0.418 nan 8.300 nan 0.000 0.465 8 F N 1.995 122.103 119.950 0.263 0.000 2.477 8 F HA 0.360 4.887 4.527 0.000 0.000 0.335 8 F C -0.588 175.389 175.800 0.295 0.000 1.130 8 F CA -1.550 56.592 58.000 0.237 0.000 0.948 8 F CB 1.563 40.769 39.000 0.344 0.000 1.154 8 F HN 0.471 nan 8.300 nan 0.000 0.439 9 D N 4.416 125.096 120.400 0.466 0.000 2.347 9 D HA 0.282 4.922 4.640 0.000 0.000 0.235 9 D C 0.260 176.692 176.300 0.220 0.000 1.149 9 D CA -0.041 54.145 54.000 0.309 0.000 0.850 9 D CB 1.383 42.347 40.800 0.273 0.000 1.061 9 D HN 0.106 nan 8.370 nan 0.000 0.487 10 I N 1.606 122.289 120.570 0.188 0.000 2.440 10 I HA 0.492 4.662 4.170 0.000 0.000 0.294 10 I C 0.552 176.718 176.117 0.083 0.000 0.995 10 I CA -0.763 60.625 61.300 0.146 0.000 1.306 10 I CB 1.022 39.099 38.000 0.128 0.000 1.407 10 I HN 0.256 nan 8.210 nan 0.000 0.501 11 A N 6.126 128.979 122.820 0.055 0.000 2.401 11 A HA 0.772 5.092 4.320 0.000 0.000 0.310 11 A C -1.027 176.530 177.584 -0.045 0.000 1.075 11 A CA -0.508 51.535 52.037 0.010 0.000 0.746 11 A CB 1.781 20.790 19.000 0.016 0.000 1.277 11 A HN 0.387 nan 8.150 nan 0.000 0.425 12 V N 2.386 122.237 119.914 -0.105 0.000 2.350 12 V HA 0.333 4.453 4.120 0.000 0.000 0.285 12 V C -0.527 175.464 176.094 -0.171 0.000 1.014 12 V CA -0.377 61.780 62.300 -0.238 0.000 0.831 12 V CB 0.998 32.575 31.823 -0.410 0.000 1.000 12 V HN 0.988 nan 8.190 nan 0.000 0.433 13 D N 4.575 124.889 120.400 -0.144 0.000 2.702 13 D HA -0.219 4.421 4.640 0.000 0.000 0.233 13 D C 1.456 177.725 176.300 -0.052 0.000 1.164 13 D CA 1.829 55.779 54.000 -0.083 0.000 0.638 13 D CB -0.940 39.812 40.800 -0.080 0.000 1.041 13 D HN 1.358 nan 8.370 nan 0.000 0.422 14 G N -0.466 108.310 108.800 -0.041 0.000 2.245 14 G HA2 -0.385 3.575 3.960 0.000 0.000 0.264 14 G HA3 -0.385 3.575 3.960 0.000 0.000 0.264 14 G C 0.218 175.108 174.900 -0.016 0.000 0.985 14 G CA 0.637 45.725 45.100 -0.020 0.000 0.625 14 G HN 0.537 nan 8.290 nan 0.000 0.536 15 E N 2.029 122.213 120.200 -0.028 0.000 2.223 15 E HA 0.537 4.887 4.350 0.000 0.000 0.282 15 E C -2.190 174.405 176.600 -0.008 0.000 1.046 15 E CA -2.204 54.187 56.400 -0.015 0.000 0.857 15 E CB 0.784 30.474 29.700 -0.017 0.000 1.055 15 E HN 0.193 nan 8.360 nan 0.000 0.409 16 P HA -0.024 nan 4.420 nan 0.000 0.268 16 P C -0.373 176.942 177.300 0.026 0.000 1.204 16 P CA -0.004 63.111 63.100 0.023 0.000 0.768 16 P CB 0.803 32.520 31.700 0.028 0.000 0.842 17 L N 3.263 124.507 121.223 0.036 0.000 2.433 17 L HA 0.577 4.917 4.340 0.000 0.000 0.200 17 L C 0.809 177.708 176.870 0.048 0.000 1.059 17 L CA 1.564 56.430 54.840 0.044 0.000 0.835 17 L CB -0.333 41.756 42.059 0.050 0.000 1.076 17 L HN 0.588 nan 8.230 nan 0.000 0.481 18 G N -0.704 108.130 108.800 0.057 0.000 2.317 18 G HA2 0.261 4.221 3.960 0.000 0.000 0.293 18 G HA3 0.261 4.221 3.960 0.000 0.000 0.293 18 G C -1.651 173.298 174.900 0.081 0.000 1.287 18 G CA -0.717 44.415 45.100 0.053 0.000 0.850 18 G HN 0.178 nan 8.290 nan 0.000 0.515 19 R N -0.637 119.901 120.500 0.062 0.000 2.589 19 R HA 0.728 5.068 4.340 0.000 0.000 0.293 19 R C -1.124 175.194 176.300 0.029 0.000 0.963 19 R CA -0.519 55.634 56.100 0.090 0.000 0.905 19 R CB 1.913 32.244 30.300 0.051 0.000 1.144 19 R HN 0.424 nan 8.270 nan 0.000 0.459 20 V N 3.376 123.304 119.914 0.025 0.000 2.540 20 V HA 0.423 4.543 4.120 0.000 0.000 0.302 20 V C -0.409 175.438 176.094 -0.411 0.000 1.035 20 V CA -0.701 61.469 62.300 -0.217 0.000 0.873 20 V CB 1.635 33.317 31.823 -0.234 0.000 0.992 20 V HN 0.975 nan 8.190 nan 0.000 0.428 21 S N 3.815 119.200 115.700 -0.524 0.000 2.607 21 S HA 0.896 5.366 4.470 0.000 0.000 0.303 21 S C -1.185 172.940 174.600 -0.791 0.000 1.086 21 S CA -0.593 57.309 58.200 -0.496 0.000 0.995 21 S CB 1.781 64.888 63.200 -0.155 0.000 1.084 21 S HN 0.332 nan 8.310 nan 0.000 0.507 22 F N 0.266 120.136 119.950 -0.134 0.000 2.556 22 F HA 0.481 5.007 4.527 -0.000 0.000 0.314 22 F C 0.249 175.921 175.800 -0.214 0.000 1.106 22 F CA -0.812 57.052 58.000 -0.228 0.000 0.911 22 F CB 1.849 40.653 39.000 -0.327 0.000 1.190 22 F HN 0.755 nan 8.300 nan 0.000 0.448 23 E N 3.784 123.917 120.200 -0.111 0.000 2.289 23 E HA 0.397 4.747 4.350 0.000 0.000 0.278 23 E C -1.289 175.033 176.600 -0.463 0.000 1.032 23 E CA -0.330 55.938 56.400 -0.220 0.000 0.854 23 E CB 0.747 30.324 29.700 -0.204 0.000 1.046 23 E HN 0.592 nan 8.360 nan 0.000 0.409 24 L N 5.076 126.119 121.223 -0.299 0.000 2.282 24 L HA 0.296 4.636 4.340 0.000 0.000 0.288 24 L C -0.426 176.326 176.870 -0.196 0.000 1.033 24 L CA -0.885 53.777 54.840 -0.298 0.000 0.807 24 L CB 0.718 42.763 42.059 -0.024 0.000 1.209 24 L HN 0.618 nan 8.230 nan 0.000 0.423 25 F N 2.263 122.226 119.950 0.020 0.000 2.666 25 F HA 0.159 4.686 4.527 -0.000 0.000 0.362 25 F C 1.510 177.333 175.800 0.039 0.000 1.190 25 F CA -0.448 57.561 58.000 0.016 0.000 1.328 25 F CB -0.465 38.529 39.000 -0.010 0.000 1.682 25 F HN 0.594 nan 8.300 nan 0.000 0.623 26 A N 0.320 123.246 122.820 0.176 0.000 2.172 26 A HA -0.171 4.149 4.320 0.000 0.000 0.216 26 A C 1.913 179.558 177.584 0.102 0.000 1.154 26 A CA 1.406 53.515 52.037 0.120 0.000 0.701 26 A CB -0.553 18.496 19.000 0.082 0.000 0.789 26 A HN 0.524 nan 8.150 nan 0.000 0.465 27 D N -1.027 119.442 120.400 0.116 0.000 2.349 27 D HA -0.038 4.602 4.640 0.000 0.000 0.224 27 D C 1.245 177.574 176.300 0.049 0.000 1.029 27 D CA 0.636 54.678 54.000 0.070 0.000 0.879 27 D CB 0.066 40.901 40.800 0.058 0.000 0.906 27 D HN 0.317 nan 8.370 nan 0.000 0.528 28 K N -0.044 120.399 120.400 0.072 0.000 2.424 28 K HA 0.152 4.472 4.320 0.000 0.000 0.200 28 K C 0.687 177.318 176.600 0.051 0.000 1.279 28 K CA 0.602 56.913 56.287 0.039 0.000 0.918 28 K CB 1.666 34.174 32.500 0.012 0.000 1.287 28 K HN 0.181 nan 8.250 nan 0.000 0.502 29 V N 0.331 120.302 119.914 0.094 0.000 2.464 29 V HA 0.280 4.400 4.120 0.000 0.000 0.255 29 V C -2.262 173.884 176.094 0.085 0.000 0.946 29 V CA -1.388 60.962 62.300 0.084 0.000 0.988 29 V CB 1.312 33.202 31.823 0.111 0.000 1.210 29 V HN -0.150 nan 8.190 nan 0.000 0.523 30 P HA -0.176 nan 4.420 nan 0.000 0.218 30 P C 1.434 178.759 177.300 0.042 0.000 1.148 30 P CA 1.513 64.643 63.100 0.050 0.000 0.822 30 P CB 0.608 32.325 31.700 0.028 0.000 0.784 31 K N -0.482 119.928 120.400 0.017 0.000 2.062 31 K HA -0.054 4.266 4.320 0.000 0.000 0.205 31 K C 1.994 178.619 176.600 0.043 0.000 1.051 31 K CA 1.640 57.918 56.287 -0.015 0.000 0.941 31 K CB -0.335 32.070 32.500 -0.158 0.000 0.719 31 K HN 0.010 nan 8.250 nan 0.000 0.440 32 T N 0.797 115.405 114.554 0.090 0.000 2.777 32 T HA -0.065 4.285 4.350 0.000 0.000 0.266 32 T C 1.849 176.496 174.700 -0.088 0.000 1.040 32 T CA 1.072 63.229 62.100 0.095 0.000 1.141 32 T CB -0.260 68.663 68.868 0.093 0.000 0.868 32 T HN 0.354 nan 8.240 nan 0.000 0.444 33 A N 1.926 124.757 122.820 0.018 0.000 1.859 33 A HA -0.205 4.115 4.320 0.000 0.000 0.217 33 A C 2.236 179.866 177.584 0.077 0.000 1.198 33 A CA 2.184 54.270 52.037 0.082 0.000 0.629 33 A CB -0.813 18.255 19.000 0.113 0.000 0.830 33 A HN 0.467 nan 8.150 nan 0.000 0.446 34 E N 0.479 120.709 120.200 0.049 0.000 2.118 34 E HA -0.239 4.112 4.350 0.000 0.000 0.195 34 E C 1.793 178.357 176.600 -0.060 0.000 0.992 34 E CA 1.855 58.263 56.400 0.014 0.000 0.804 34 E CB -0.482 29.241 29.700 0.038 0.000 0.741 34 E HN 0.647 nan 8.360 nan 0.000 0.458 35 N N -0.794 117.856 118.700 -0.083 0.000 2.069 35 N HA -0.194 4.546 4.740 0.000 0.000 0.191 35 N C 1.666 177.124 175.510 -0.087 0.000 1.031 35 N CA 1.672 54.598 53.050 -0.206 0.000 0.852 35 N CB -0.588 37.805 38.487 -0.158 0.000 1.018 35 N HN 0.292 nan 8.380 nan 0.000 0.423 36 F N 1.105 120.968 119.950 -0.144 0.000 2.186 36 F HA 0.056 4.583 4.527 -0.000 0.000 0.299 36 F C 2.573 178.350 175.800 -0.038 0.000 1.090 36 F CA 1.050 59.026 58.000 -0.041 0.000 1.307 36 F CB -0.256 38.721 39.000 -0.038 0.000 1.019 36 F HN 0.009 nan 8.300 nan 0.000 0.489 37 R N 0.389 120.958 120.500 0.115 0.000 2.073 37 R HA -0.161 4.179 4.340 0.000 0.000 0.234 37 R C 2.332 178.548 176.300 -0.140 0.000 1.134 37 R CA 1.435 57.546 56.100 0.019 0.000 0.952 37 R CB -0.713 29.614 30.300 0.045 0.000 0.850 37 R HN 0.370 nan 8.270 nan 0.000 0.433 38 A N 0.947 123.654 122.820 -0.188 0.000 1.930 38 A HA -0.090 4.230 4.320 0.000 0.000 0.217 38 A C 2.175 179.525 177.584 -0.389 0.000 1.175 38 A CA 1.052 52.926 52.037 -0.272 0.000 0.627 38 A CB -0.409 18.411 19.000 -0.300 0.000 0.815 38 A HN 0.344 nan 8.150 nan 0.000 0.443 39 L N -0.478 120.457 121.223 -0.480 0.000 2.376 39 L HA -0.050 4.290 4.340 0.000 0.000 0.219 39 L C 2.457 178.903 176.870 -0.708 0.000 1.133 39 L CA 0.850 55.256 54.840 -0.723 0.000 0.816 39 L CB -0.129 41.298 42.059 -1.053 0.000 0.933 39 L HN 0.282 nan 8.230 nan 0.000 0.449 40 S N -0.907 114.511 115.700 -0.471 0.000 2.406 40 S HA -0.101 4.369 4.470 0.000 0.000 0.224 40 S C 2.081 176.540 174.600 -0.235 0.000 1.030 40 S CA 1.480 59.526 58.200 -0.257 0.000 0.958 40 S CB -0.051 63.041 63.200 -0.181 0.000 0.811 40 S HN 0.594 nan 8.310 nan 0.000 0.489 41 T N -1.429 112.986 114.554 -0.232 0.000 3.043 41 T HA 0.311 4.661 4.350 0.000 0.000 0.263 41 T C 1.641 176.214 174.700 -0.212 0.000 1.094 41 T CA 1.051 63.040 62.100 -0.186 0.000 1.127 41 T CB -0.189 68.591 68.868 -0.147 0.000 0.905 41 T HN 0.542 nan 8.240 nan 0.000 0.490 42 G N 2.161 110.782 108.800 -0.297 0.000 2.176 42 G HA2 -0.333 3.627 3.960 0.000 0.000 0.253 42 G HA3 -0.333 3.627 3.960 0.000 0.000 0.253 42 G C 0.717 175.412 174.900 -0.342 0.000 0.979 42 G CA 0.571 45.473 45.100 -0.329 0.000 0.641 42 G HN 0.761 nan 8.290 nan 0.000 0.530 43 E N 0.083 120.096 120.200 -0.312 0.000 2.265 43 E HA -0.063 4.287 4.350 0.000 0.000 0.196 43 E C 1.703 178.111 176.600 -0.320 0.000 0.996 43 E CA 0.967 57.210 56.400 -0.261 0.000 0.832 43 E CB -0.131 29.447 29.700 -0.203 0.000 0.756 43 E HN 0.320 nan 8.360 nan 0.000 0.491 44 K N 0.164 120.266 120.400 -0.497 0.000 2.487 44 K HA 0.071 4.391 4.320 0.000 0.000 0.192 44 K C 1.222 177.444 176.600 -0.630 0.000 1.027 44 K CA 0.765 56.689 56.287 -0.605 0.000 1.054 44 K CB 0.590 32.551 32.500 -0.898 0.000 0.824 44 K HN 0.416 nan 8.250 nan 0.000 0.510 45 G N 1.499 109.993 108.800 -0.510 0.000 2.157 45 G HA2 -0.242 3.718 3.960 0.000 0.000 0.239 45 G HA3 -0.242 3.718 3.960 0.000 0.000 0.239 45 G C -0.044 174.768 174.900 -0.148 0.000 0.982 45 G CA 0.269 45.213 45.100 -0.260 0.000 0.650 45 G HN 0.326 nan 8.290 nan 0.000 0.527 46 F N -2.399 117.412 119.950 -0.233 0.000 2.686 46 F HA 0.884 5.411 4.527 0.000 0.000 0.311 46 F C 0.432 175.850 175.800 -0.637 0.000 1.128 46 F CA -0.764 57.020 58.000 -0.359 0.000 0.946 46 F CB 1.001 39.862 39.000 -0.231 0.000 1.336 46 F HN 1.220 nan 8.300 nan 0.000 0.457 47 G N -0.086 108.225 108.800 -0.815 0.000 2.351 47 G HA2 0.155 4.115 3.960 0.000 0.000 0.279 47 G HA3 0.155 4.115 3.960 0.000 0.000 0.279 47 G C -1.351 173.079 174.900 -0.783 0.000 1.297 47 G CA -0.476 44.017 45.100 -1.010 0.000 0.886 47 G HN 0.631 nan 8.290 nan 0.000 0.493 48 Y N 0.623 120.684 120.300 -0.398 0.000 2.420 48 Y HA 0.239 4.789 4.550 -0.000 0.000 0.292 48 Y C 1.940 177.718 175.900 -0.205 0.000 1.119 48 Y CA 0.532 58.496 58.100 -0.227 0.000 1.229 48 Y CB -0.136 38.159 38.460 -0.275 0.000 1.026 48 Y HN 0.474 nan 8.280 nan 0.000 0.554 49 K N 0.499 120.854 120.400 -0.076 0.000 2.504 49 K HA 0.156 4.476 4.320 0.000 0.000 0.278 49 K C 1.312 177.904 176.600 -0.015 0.000 1.025 49 K CA 1.344 57.591 56.287 -0.067 0.000 1.093 49 K CB -0.210 32.242 32.500 -0.080 0.000 0.873 49 K HN 0.494 nan 8.250 nan 0.000 0.483 50 G N 2.242 111.041 108.800 -0.002 0.000 2.234 50 G HA2 -0.351 3.609 3.960 0.000 0.000 0.260 50 G HA3 -0.351 3.609 3.960 0.000 0.000 0.260 50 G C 0.142 175.078 174.900 0.061 0.000 0.987 50 G CA 0.539 45.655 45.100 0.027 0.000 0.625 50 G HN 1.024 nan 8.290 nan 0.000 0.532 51 S N -0.248 115.504 115.700 0.086 0.000 2.624 51 S HA 0.618 5.088 4.470 0.000 0.000 0.263 51 S C 0.834 175.482 174.600 0.081 0.000 1.287 51 S CA 0.178 58.471 58.200 0.156 0.000 0.990 51 S CB 1.577 64.893 63.200 0.193 0.000 0.950 51 S HN 1.852 nan 8.310 nan 0.000 0.561 52 C N 0.073 119.440 119.300 0.112 0.000 2.595 52 C HA 0.836 5.296 4.460 0.000 0.000 0.338 52 C C -0.663 174.361 174.990 0.056 0.000 1.219 52 C CA -1.299 57.791 59.018 0.120 0.000 1.811 52 C CB -0.240 27.579 27.740 0.131 0.000 2.313 52 C HN 0.729 nan 8.230 nan 0.000 0.499 53 F N 2.498 122.480 119.950 0.055 0.000 2.350 53 F HA 0.337 4.864 4.527 -0.000 0.000 0.365 53 F C 1.936 177.740 175.800 0.007 0.000 1.122 53 F CA -0.179 57.823 58.000 0.003 0.000 1.139 53 F CB 0.338 39.338 39.000 0.000 0.000 1.220 53 F HN 0.812 nan 8.300 nan 0.000 0.499 54 H N 2.241 121.366 119.070 0.092 0.000 2.551 54 H HA 0.187 4.743 4.556 -0.000 0.000 0.266 54 H C 0.268 175.641 175.328 0.076 0.000 0.964 54 H CA 0.115 56.207 56.048 0.074 0.000 1.180 54 H CB 0.430 30.213 29.762 0.035 0.000 1.408 54 H HN 0.516 nan 8.280 nan 0.000 0.563 55 R N 0.843 121.120 120.500 -0.370 0.000 2.531 55 R HA 0.464 4.804 4.340 0.000 0.000 0.293 55 R C -1.967 174.266 176.300 -0.112 0.000 1.124 55 R CA -0.386 55.581 56.100 -0.222 0.000 0.945 55 R CB 1.147 31.245 30.300 -0.337 0.000 1.195 55 R HN 0.132 nan 8.270 nan 0.000 0.433 56 I N 6.455 127.016 120.570 -0.014 0.000 2.478 56 I HA 0.390 4.560 4.170 0.000 0.000 0.287 56 I C -0.541 175.596 176.117 0.033 0.000 1.042 56 I CA -0.784 60.522 61.300 0.010 0.000 1.067 56 I CB 2.205 40.231 38.000 0.044 0.000 1.233 56 I HN 0.546 nan 8.210 nan 0.000 0.431 57 I N 8.058 128.651 120.570 0.038 0.000 2.437 57 I HA 0.306 4.476 4.170 0.000 0.000 0.279 57 I C -2.403 173.792 176.117 0.130 0.000 1.028 57 I CA -1.928 59.441 61.300 0.114 0.000 1.142 57 I CB 1.758 39.907 38.000 0.250 0.000 1.266 57 I HN 0.174 nan 8.210 nan 0.000 0.461 58 P HA 0.098 nan 4.420 nan 0.000 0.264 58 P C 0.905 178.276 177.300 0.118 0.000 1.193 58 P CA 0.693 63.839 63.100 0.078 0.000 0.763 58 P CB 0.698 32.422 31.700 0.040 0.000 0.810 59 G N 1.640 110.516 108.800 0.128 0.000 2.195 59 G HA2 -0.322 3.638 3.960 0.000 0.000 0.246 59 G HA3 -0.322 3.638 3.960 0.000 0.000 0.246 59 G C 0.217 175.287 174.900 0.284 0.000 0.984 59 G CA 0.241 45.437 45.100 0.161 0.000 0.633 59 G HN 0.522 nan 8.290 nan 0.000 0.525 60 F N 0.618 120.628 119.950 0.099 0.000 2.102 60 F HA 0.733 5.260 4.527 0.000 0.000 0.245 60 F C 0.347 176.222 175.800 0.125 0.000 1.049 60 F CA 1.552 59.633 58.000 0.135 0.000 1.227 60 F CB 0.214 39.292 39.000 0.130 0.000 1.527 60 F HN 0.552 nan 8.300 nan 0.000 0.624 61 M N -0.158 119.295 119.600 -0.246 0.000 2.895 61 M HA 0.496 4.976 4.480 0.000 0.000 0.271 61 M C -1.964 174.260 176.300 -0.126 0.000 1.174 61 M CA -1.058 54.107 55.300 -0.225 0.000 0.816 61 M CB 1.675 34.033 32.600 -0.403 0.000 1.647 61 M HN -0.048 nan 8.290 nan 0.000 0.506 62 C N 1.396 120.706 119.300 0.017 0.000 2.303 62 C HA 0.773 5.233 4.460 0.000 0.000 0.326 62 C C -0.475 174.650 174.990 0.226 0.000 1.285 62 C CA -0.347 58.726 59.018 0.091 0.000 1.675 62 C CB 0.832 28.577 27.740 0.008 0.000 2.289 62 C HN 0.850 nan 8.230 nan 0.000 0.512 63 Q N 1.924 121.782 119.800 0.096 0.000 2.307 63 Q HA 0.644 4.984 4.340 0.000 0.000 0.262 63 Q C -0.047 175.775 176.000 -0.298 0.000 0.961 63 Q CA -0.015 55.728 55.803 -0.100 0.000 0.882 63 Q CB 1.463 30.049 28.738 -0.252 0.000 1.264 63 Q HN 1.000 nan 8.270 nan 0.000 0.446 64 G N 0.425 108.763 108.800 -0.770 0.000 2.870 64 G HA2 0.606 4.566 3.960 0.000 0.000 0.299 64 G HA3 0.606 4.566 3.960 0.000 0.000 0.299 64 G C 0.121 174.406 174.900 -1.025 0.000 1.324 64 G CA -0.264 44.208 45.100 -1.046 0.000 0.808 64 G HN 1.076 nan 8.290 nan 0.000 0.535 65 G N -0.783 107.651 108.800 -0.610 0.000 2.179 65 G HA2 -0.190 3.770 3.960 0.000 0.000 0.220 65 G HA3 -0.190 3.770 3.960 0.000 0.000 0.220 65 G C 0.087 175.102 174.900 0.191 0.000 0.990 65 G CA 0.630 45.730 45.100 0.001 0.000 0.646 65 G HN 0.917 nan 8.290 nan 0.000 0.517 66 D N 0.917 121.308 120.400 -0.014 0.000 2.522 66 D HA 0.442 5.082 4.640 0.000 0.000 0.218 66 D C 1.477 177.650 176.300 -0.213 0.000 1.149 66 D CA -0.962 52.935 54.000 -0.171 0.000 0.981 66 D CB -0.793 39.834 40.800 -0.288 0.000 1.041 66 D HN 0.355 nan 8.370 nan 0.000 0.518 67 F N 0.683 120.575 119.950 -0.097 0.000 2.811 67 F HA 0.144 4.671 4.527 0.000 0.000 0.301 67 F C 1.627 177.244 175.800 -0.305 0.000 1.151 67 F CA 0.433 58.367 58.000 -0.111 0.000 1.412 67 F CB -0.464 38.571 39.000 0.058 0.000 1.113 67 F HN 0.143 nan 8.300 nan 0.000 0.579 68 T N -3.207 110.949 114.554 -0.662 0.000 3.018 68 T HA 0.282 4.632 4.350 0.000 0.000 0.246 68 T C 1.599 175.993 174.700 -0.510 0.000 1.026 68 T CA -0.104 61.709 62.100 -0.478 0.000 1.081 68 T CB 0.061 68.661 68.868 -0.446 0.000 0.970 68 T HN 0.244 nan 8.240 nan 0.000 0.475 69 R N 0.238 120.364 120.500 -0.623 0.000 2.541 69 R HA 0.188 4.528 4.340 0.000 0.000 0.332 69 R C -0.107 176.019 176.300 -0.290 0.000 0.951 69 R CA 0.121 55.992 56.100 -0.382 0.000 1.136 69 R CB -0.058 30.109 30.300 -0.223 0.000 1.449 69 R HN 0.609 nan 8.270 nan 0.000 0.531 70 H N 1.133 120.120 119.070 -0.139 0.000 2.781 70 H HA -0.162 4.394 4.556 0.000 0.000 0.301 70 H C -0.035 175.185 175.328 -0.180 0.000 1.124 70 H CA 1.283 57.261 56.048 -0.116 0.000 1.154 70 H CB -1.842 27.904 29.762 -0.026 0.000 1.355 70 H HN 0.430 nan 8.280 nan 0.000 0.385 71 N N -1.595 116.918 118.700 -0.311 0.000 2.036 71 N HA 0.217 4.957 4.740 0.000 0.000 0.228 71 N C 1.393 176.552 175.510 -0.585 0.000 1.368 71 N CA 0.645 53.500 53.050 -0.325 0.000 0.846 71 N CB 0.671 39.092 38.487 -0.109 0.000 1.145 71 N HN 0.401 nan 8.380 nan 0.000 0.502 72 G N 0.058 108.312 108.800 -0.910 0.000 2.213 72 G HA2 -0.318 3.642 3.960 0.000 0.000 0.226 72 G HA3 -0.318 3.642 3.960 0.000 0.000 0.226 72 G C 0.860 175.636 174.900 -0.207 0.000 0.992 72 G CA 0.694 45.498 45.100 -0.494 0.000 0.632 72 G HN 0.789 nan 8.290 nan 0.000 0.511 73 T N -1.336 113.094 114.554 -0.206 0.000 3.086 73 T HA 0.582 4.932 4.350 0.000 0.000 0.250 73 T C 1.263 175.866 174.700 -0.161 0.000 1.074 73 T CA 1.166 63.184 62.100 -0.138 0.000 0.988 73 T CB 0.881 69.682 68.868 -0.111 0.000 0.988 73 T HN 1.433 nan 8.240 nan 0.000 0.530 74 G N -0.362 108.304 108.800 -0.224 0.000 3.257 74 G HA2 0.657 4.617 3.960 0.000 0.000 0.205 74 G HA3 0.657 4.617 3.960 0.000 0.000 0.205 74 G C 0.268 174.978 174.900 -0.316 0.000 1.234 74 G CA -0.352 44.583 45.100 -0.275 0.000 0.918 74 G HN 0.994 nan 8.290 nan 0.000 0.602 75 G N -0.928 107.559 108.800 -0.522 0.000 2.860 75 G HA2 0.351 4.311 3.960 0.000 0.000 0.553 75 G HA3 0.351 4.311 3.960 0.000 0.000 0.553 75 G C -0.316 174.339 174.900 -0.408 0.000 1.439 75 G CA 0.527 45.192 45.100 -0.725 0.000 0.879 75 G HN 1.626 nan 8.290 nan 0.000 0.545 76 K N -1.705 118.517 120.400 -0.297 0.000 2.578 76 K HA 0.712 5.032 4.320 0.000 0.000 0.269 76 K C -0.150 176.543 176.600 0.155 0.000 0.941 76 K CA -0.238 56.008 56.287 -0.068 0.000 0.847 76 K CB 1.292 33.680 32.500 -0.186 0.000 1.397 76 K HN 1.664 nan 8.250 nan 0.000 0.422 77 S N 1.210 117.020 115.700 0.184 0.000 2.687 77 S HA 0.330 4.800 4.470 0.000 0.000 0.283 77 S C 1.360 176.007 174.600 0.077 0.000 1.170 77 S CA -0.765 57.549 58.200 0.190 0.000 1.008 77 S CB 0.415 63.817 63.200 0.336 0.000 1.026 77 S HN 0.822 nan 8.310 nan 0.000 0.541 78 I N -1.928 118.535 120.570 -0.178 0.000 3.334 78 I HA 0.078 4.248 4.170 0.000 0.000 0.282 78 I C 0.408 176.306 176.117 -0.365 0.000 1.313 78 I CA 0.725 61.867 61.300 -0.262 0.000 1.396 78 I CB -0.573 37.107 38.000 -0.534 0.000 1.054 78 I HN 0.578 nan 8.210 nan 0.000 0.495 79 Y N 1.991 122.271 120.300 -0.033 0.000 2.449 79 Y HA 0.594 5.144 4.550 -0.000 0.000 0.254 79 Y C 1.362 177.278 175.900 0.026 0.000 1.140 79 Y CA -0.114 57.954 58.100 -0.053 0.000 1.272 79 Y CB 0.255 38.613 38.460 -0.170 0.000 1.114 79 Y HN 0.366 nan 8.280 nan 0.000 0.525 80 G N 0.418 109.318 108.800 0.165 0.000 2.315 80 G HA2 -0.121 3.839 3.960 0.000 0.000 0.296 80 G HA3 -0.121 3.839 3.960 0.000 0.000 0.296 80 G C 0.346 175.314 174.900 0.114 0.000 1.289 80 G CA -0.230 44.943 45.100 0.121 0.000 0.996 80 G HN 0.179 nan 8.290 nan 0.000 0.487 81 E N -0.032 120.211 120.200 0.072 0.000 2.118 81 E HA -0.017 4.333 4.350 0.000 0.000 0.195 81 E C 0.959 177.619 176.600 0.100 0.000 0.992 81 E CA 1.555 57.983 56.400 0.047 0.000 0.804 81 E CB -0.276 29.433 29.700 0.015 0.000 0.741 81 E HN 0.774 nan 8.360 nan 0.000 0.458 82 K N -0.198 120.295 120.400 0.154 0.000 2.556 82 K HA 0.503 4.823 4.320 0.000 0.000 0.274 82 K C -1.179 175.597 176.600 0.295 0.000 0.966 82 K CA -1.054 55.337 56.287 0.173 0.000 0.865 82 K CB 1.482 34.021 32.500 0.065 0.000 1.444 82 K HN 0.078 nan 8.250 nan 0.000 0.433 83 F N -1.413 118.585 119.950 0.079 0.000 2.650 83 F HA 0.541 5.069 4.527 0.000 0.000 0.320 83 F C -0.702 175.107 175.800 0.015 0.000 1.091 83 F CA -1.180 56.847 58.000 0.045 0.000 0.962 83 F CB 1.006 40.040 39.000 0.056 0.000 1.363 83 F HN 0.581 nan 8.300 nan 0.000 0.482 84 E N 0.427 120.670 120.200 0.071 0.000 2.366 84 E HA 0.100 4.450 4.350 0.000 0.000 0.266 84 E C -0.975 175.542 176.600 -0.137 0.000 1.051 84 E CA -0.391 55.983 56.400 -0.043 0.000 0.884 84 E CB 0.300 30.005 29.700 0.008 0.000 1.006 84 E HN 0.582 nan 8.360 nan 0.000 0.417 85 D N 2.561 122.861 120.400 -0.166 0.000 2.472 85 D HA -0.077 4.563 4.640 0.000 0.000 0.248 85 D C 0.733 176.874 176.300 -0.264 0.000 1.174 85 D CA 0.376 54.220 54.000 -0.260 0.000 0.883 85 D CB 0.837 41.492 40.800 -0.240 0.000 1.149 85 D HN 0.674 nan 8.370 nan 0.000 0.488 86 E N 2.229 122.286 120.200 -0.239 0.000 2.051 86 E HA -0.151 4.199 4.350 0.000 0.000 0.189 86 E C 0.101 176.576 176.600 -0.209 0.000 0.979 86 E CA 0.674 56.992 56.400 -0.136 0.000 0.803 86 E CB 0.360 30.042 29.700 -0.030 0.000 0.761 86 E HN 0.656 nan 8.360 nan 0.000 0.451 87 N N -2.763 115.722 118.700 -0.358 0.000 3.355 87 N HA 0.091 4.831 4.740 0.000 0.000 0.238 87 N C -1.446 173.749 175.510 -0.524 0.000 1.466 87 N CA -0.657 52.184 53.050 -0.348 0.000 0.882 87 N CB -0.027 38.394 38.487 -0.111 0.000 1.406 87 N HN -0.081 nan 8.380 nan 0.000 0.500 88 F N 0.052 120.023 119.950 0.036 0.000 2.879 88 F HA 0.536 5.063 4.527 0.000 0.000 0.354 88 F C 1.047 176.859 175.800 0.020 0.000 1.291 88 F CA -0.706 57.318 58.000 0.040 0.000 1.238 88 F CB -0.259 38.771 39.000 0.049 0.000 1.005 88 F HN 0.443 nan 8.300 nan 0.000 0.508 89 I N -0.240 120.391 120.570 0.103 0.000 2.179 89 I HA -0.210 3.960 4.170 0.000 0.000 0.242 89 I C 0.942 177.072 176.117 0.023 0.000 1.088 89 I CA 1.234 62.564 61.300 0.051 0.000 1.357 89 I CB -0.125 37.878 38.000 0.005 0.000 1.051 89 I HN -0.002 nan 8.210 nan 0.000 0.409 90 L N 1.379 122.602 121.223 0.001 0.000 2.375 90 L HA 0.282 4.622 4.340 0.000 0.000 0.271 90 L C 0.013 176.855 176.870 -0.047 0.000 1.107 90 L CA -0.533 54.270 54.840 -0.062 0.000 0.806 90 L CB 0.573 42.563 42.059 -0.115 0.000 1.146 90 L HN -0.003 nan 8.230 nan 0.000 0.447 91 K N 0.293 120.651 120.400 -0.070 0.000 2.211 91 K HA 0.376 4.696 4.320 0.000 0.000 0.237 91 K C -0.715 175.804 176.600 -0.135 0.000 1.002 91 K CA -0.943 55.320 56.287 -0.041 0.000 0.885 91 K CB 0.920 33.437 32.500 0.030 0.000 1.136 91 K HN 0.380 nan 8.250 nan 0.000 0.448 92 H N 0.756 119.832 119.070 0.010 0.000 3.092 92 H HA 0.058 4.614 4.556 0.000 0.000 0.263 92 H C 0.847 176.166 175.328 -0.014 0.000 1.611 92 H CA 0.076 56.115 56.048 -0.015 0.000 1.457 92 H CB -0.332 29.406 29.762 -0.041 0.000 1.731 92 H HN 0.577 nan 8.280 nan 0.000 0.532 93 T N -0.788 113.793 114.554 0.044 0.000 3.088 93 T HA 0.295 4.645 4.350 0.000 0.000 0.259 93 T C 1.143 175.872 174.700 0.050 0.000 1.122 93 T CA 0.332 62.455 62.100 0.038 0.000 1.095 93 T CB 0.368 69.241 68.868 0.008 0.000 0.930 93 T HN 0.648 nan 8.240 nan 0.000 0.508 94 G N 1.253 110.089 108.800 0.059 0.000 2.327 94 G HA2 0.419 4.379 3.960 0.000 0.000 0.291 94 G HA3 0.419 4.379 3.960 0.000 0.000 0.291 94 G C -3.335 171.603 174.900 0.062 0.000 1.290 94 G CA -1.068 44.069 45.100 0.062 0.000 0.857 94 G HN 0.028 nan 8.290 nan 0.000 0.520 95 P HA 0.359 nan 4.420 nan 0.000 0.266 95 P C 1.055 178.379 177.300 0.040 0.000 1.195 95 P CA 1.828 64.963 63.100 0.059 0.000 0.768 95 P CB 0.996 32.729 31.700 0.055 0.000 0.838 96 G N 2.333 111.157 108.800 0.040 0.000 2.234 96 G HA2 -0.201 3.759 3.960 0.000 0.000 0.235 96 G HA3 -0.201 3.759 3.960 0.000 0.000 0.235 96 G C 0.252 175.148 174.900 -0.007 0.000 0.997 96 G CA -0.466 44.650 45.100 0.027 0.000 0.623 96 G HN 0.477 nan 8.290 nan 0.000 0.514 97 I N 1.344 121.896 120.570 -0.030 0.000 2.710 97 I HA 0.290 4.460 4.170 0.000 0.000 0.286 97 I C 0.502 176.457 176.117 -0.270 0.000 1.181 97 I CA -0.059 61.169 61.300 -0.120 0.000 1.430 97 I CB 0.997 38.945 38.000 -0.086 0.000 1.367 97 I HN 0.239 nan 8.210 nan 0.000 0.577 98 L N 6.962 127.889 121.223 -0.493 0.000 2.322 98 L HA 0.544 4.884 4.340 0.000 0.000 0.281 98 L C -0.265 175.978 176.870 -1.045 0.000 1.014 98 L CA 0.368 54.723 54.840 -0.807 0.000 0.815 98 L CB 1.597 42.993 42.059 -1.106 0.000 1.247 98 L HN 0.638 nan 8.230 nan 0.000 0.421 99 S N 4.696 119.865 115.700 -0.886 0.000 2.570 99 S HA 0.686 5.156 4.470 0.000 0.000 0.270 99 S C -0.990 173.636 174.600 0.043 0.000 1.149 99 S CA -0.835 57.084 58.200 -0.469 0.000 0.837 99 S CB 1.131 63.967 63.200 -0.606 0.000 1.124 99 S HN 0.558 nan 8.310 nan 0.000 0.465 100 M N 3.138 123.021 119.600 0.472 0.000 2.200 100 M HA 0.414 4.894 4.480 0.000 0.000 0.355 100 M C 0.606 177.315 176.300 0.682 0.000 1.283 100 M CA -0.300 55.320 55.300 0.533 0.000 1.124 100 M CB 0.328 33.128 32.600 0.334 0.000 1.625 100 M HN 0.810 nan 8.290 nan 0.000 0.463 101 A N 4.620 127.793 122.820 0.588 0.000 2.332 101 A HA 0.615 4.935 4.320 0.000 0.000 0.258 101 A C 0.181 177.985 177.584 0.368 0.000 1.087 101 A CA -0.295 52.024 52.037 0.470 0.000 0.802 101 A CB 0.228 19.406 19.000 0.296 0.000 1.042 101 A HN 0.976 nan 8.150 nan 0.000 0.489 102 N N -2.139 116.756 118.700 0.324 0.000 3.179 102 N HA 0.575 5.315 4.740 0.000 0.000 0.250 102 N C -0.924 174.663 175.510 0.129 0.000 1.507 102 N CA -0.065 53.085 53.050 0.167 0.000 0.883 102 N CB 1.164 39.707 38.487 0.093 0.000 1.435 102 N HN 0.833 nan 8.380 nan 0.000 0.532 103 A N -0.687 122.173 122.820 0.066 0.000 3.105 103 A HA 0.814 5.134 4.320 0.000 0.000 0.297 103 A C 0.671 178.272 177.584 0.028 0.000 0.977 103 A CA 0.159 52.226 52.037 0.051 0.000 1.020 103 A CB -1.241 17.780 19.000 0.034 0.000 1.098 103 A HN 1.776 nan 8.150 nan 0.000 0.497 104 G N 0.295 109.107 108.800 0.019 0.000 2.498 104 G HA2 0.063 4.023 3.960 0.000 0.000 0.651 104 G HA3 0.063 4.023 3.960 0.000 0.000 0.651 104 G C -3.365 171.530 174.900 -0.007 0.000 1.284 104 G CA -0.803 44.297 45.100 0.000 0.000 0.950 104 G HN 0.244 nan 8.290 nan 0.000 0.511 105 P HA 0.223 nan 4.420 nan 0.000 0.266 105 P C 0.232 177.537 177.300 0.009 0.000 1.195 105 P CA 0.460 63.575 63.100 0.025 0.000 0.768 105 P CB 0.197 31.918 31.700 0.034 0.000 0.838 106 N N 0.033 118.732 118.700 -0.002 0.000 2.735 106 N HA -0.141 4.599 4.740 0.000 0.000 0.248 106 N C 0.018 175.494 175.510 -0.057 0.000 1.083 106 N CA 1.577 54.602 53.050 -0.042 0.000 0.703 106 N CB -1.969 36.513 38.487 -0.010 0.000 1.005 106 N HN 0.587 nan 8.380 nan 0.000 0.550 107 T N -4.096 110.415 114.554 -0.071 0.000 3.296 107 T HA 0.126 4.476 4.350 0.000 0.000 0.285 107 T C 0.263 174.903 174.700 -0.099 0.000 1.014 107 T CA -0.598 61.469 62.100 -0.056 0.000 0.920 107 T CB 0.270 69.131 68.868 -0.013 0.000 1.143 107 T HN 0.068 nan 8.240 nan 0.000 0.522 108 N N 1.732 120.268 118.700 -0.273 0.000 2.447 108 N HA 0.255 4.995 4.740 0.000 0.000 0.263 108 N C 0.804 176.203 175.510 -0.184 0.000 1.226 108 N CA 0.586 53.395 53.050 -0.401 0.000 0.906 108 N CB 1.497 39.354 38.487 -1.049 0.000 1.060 108 N HN 0.573 nan 8.380 nan 0.000 0.468 109 G N 0.789 109.627 108.800 0.063 0.000 2.694 109 G HA2 0.041 4.001 3.960 0.000 0.000 0.212 109 G HA3 0.041 4.001 3.960 0.000 0.000 0.212 109 G C 0.742 175.837 174.900 0.326 0.000 2.030 109 G CA 0.136 45.356 45.100 0.200 0.000 0.731 109 G HN 0.544 nan 8.290 nan 0.000 0.795 110 S N -1.013 114.856 115.700 0.282 0.000 2.628 110 S HA 0.284 4.754 4.470 0.000 0.000 0.246 110 S C 0.668 175.610 174.600 0.570 0.000 1.062 110 S CA -0.168 58.307 58.200 0.460 0.000 1.028 110 S CB 0.212 63.700 63.200 0.480 0.000 0.985 110 S HN 0.382 nan 8.310 nan 0.000 0.551 111 Q N 1.197 121.201 119.800 0.340 0.000 2.352 111 Q HA 0.549 4.889 4.340 0.000 0.000 0.260 111 Q C -0.764 175.475 176.000 0.399 0.000 0.976 111 Q CA -0.177 55.774 55.803 0.246 0.000 0.881 111 Q CB 0.643 29.459 28.738 0.130 0.000 1.235 111 Q HN 0.647 nan 8.270 nan 0.000 0.419 112 F N -0.345 119.785 119.950 0.300 0.000 2.692 112 F HA 0.798 5.325 4.527 0.000 0.000 0.320 112 F C -1.272 174.732 175.800 0.341 0.000 1.123 112 F CA -1.666 56.538 58.000 0.340 0.000 0.961 112 F CB 1.066 40.299 39.000 0.388 0.000 1.383 112 F HN 0.423 nan 8.300 nan 0.000 0.483 113 F N -0.436 119.684 119.950 0.284 0.000 2.613 113 F HA 0.838 5.365 4.527 0.000 0.000 0.310 113 F C -1.856 174.063 175.800 0.197 0.000 1.085 113 F CA -1.940 56.134 58.000 0.122 0.000 0.945 113 F CB 1.441 40.393 39.000 -0.080 0.000 1.298 113 F HN 0.456 nan 8.300 nan 0.000 0.455 114 I N 2.585 123.344 120.570 0.314 0.000 2.355 114 I HA 0.359 4.529 4.170 0.000 0.000 0.288 114 I C -0.664 175.547 176.117 0.157 0.000 0.999 114 I CA -0.645 60.761 61.300 0.176 0.000 1.163 114 I CB 1.367 39.547 38.000 0.299 0.000 1.316 114 I HN 0.694 nan 8.210 nan 0.000 0.454 115 C N 3.601 122.961 119.300 0.100 0.000 2.593 115 C HA 0.235 4.695 4.460 0.000 0.000 0.409 115 C C 1.669 176.724 174.990 0.107 0.000 1.304 115 C CA -0.296 58.807 59.018 0.142 0.000 2.007 115 C CB 0.243 28.072 27.740 0.147 0.000 2.614 115 C HN 0.857 nan 8.230 nan 0.000 0.585 116 T N -1.030 113.594 114.554 0.117 0.000 3.215 116 T HA 0.573 4.923 4.350 0.000 0.000 0.271 116 T C -0.075 174.701 174.700 0.127 0.000 1.012 116 T CA 0.261 62.423 62.100 0.104 0.000 0.899 116 T CB -0.055 68.866 68.868 0.087 0.000 1.089 116 T HN 1.124 nan 8.240 nan 0.000 0.552 117 A N 0.703 123.613 122.820 0.149 0.000 2.566 117 A HA 0.633 4.953 4.320 0.000 0.000 0.290 117 A C -1.098 176.568 177.584 0.137 0.000 1.071 117 A CA -1.194 50.934 52.037 0.153 0.000 0.658 117 A CB 0.763 19.890 19.000 0.211 0.000 1.285 117 A HN 0.245 nan 8.150 nan 0.000 0.427 118 K N 1.232 121.705 120.400 0.122 0.000 2.419 118 K HA 0.261 4.581 4.320 0.000 0.000 0.282 118 K C 0.069 176.695 176.600 0.044 0.000 1.056 118 K CA 1.071 57.414 56.287 0.095 0.000 1.035 118 K CB 0.027 32.589 32.500 0.104 0.000 0.921 118 K HN 0.733 nan 8.250 nan 0.000 0.472 119 T N 0.793 115.267 114.554 -0.134 0.000 3.375 119 T HA 0.137 4.487 4.350 0.000 0.000 0.363 119 T C 0.764 175.013 174.700 -0.752 0.000 1.837 119 T CA -0.753 60.873 62.100 -0.791 0.000 1.445 119 T CB 0.860 69.275 68.868 -0.755 0.000 1.089 119 T HN 0.732 nan 8.240 nan 0.000 0.722 120 E N 1.329 121.372 120.200 -0.262 0.000 2.150 120 E HA -0.122 4.228 4.350 0.000 0.000 0.193 120 E C 1.334 177.934 176.600 -0.000 0.000 0.985 120 E CA 1.367 57.758 56.400 -0.014 0.000 0.814 120 E CB -0.111 29.673 29.700 0.140 0.000 0.752 120 E HN 0.976 nan 8.360 nan 0.000 0.466 121 W N 0.224 121.525 121.300 0.003 0.000 2.480 121 W HA -0.062 4.599 4.660 0.000 0.000 0.257 121 W C 1.120 177.630 176.519 -0.015 0.000 1.235 121 W CA 0.284 57.619 57.345 -0.017 0.000 1.218 121 W CB -0.367 29.064 29.460 -0.047 0.000 1.131 121 W HN -0.026 nan 8.180 nan 0.000 0.606 122 L N 0.874 121.827 121.223 -0.450 0.000 2.529 122 L HA 0.103 4.443 4.340 0.000 0.000 0.223 122 L C 0.337 177.174 176.870 -0.055 0.000 1.113 122 L CA -0.098 54.563 54.840 -0.299 0.000 0.861 122 L CB -0.842 40.804 42.059 -0.688 0.000 1.012 122 L HN -0.238 nan 8.230 nan 0.000 0.461 123 D N 1.758 122.180 120.400 0.037 0.000 2.533 123 D HA 0.346 4.986 4.640 0.000 0.000 0.236 123 D C 0.862 177.170 176.300 0.014 0.000 1.137 123 D CA 1.434 55.551 54.000 0.195 0.000 0.867 123 D CB 0.592 41.480 40.800 0.146 0.000 1.170 123 D HN 0.304 nan 8.370 nan 0.000 0.474 127 V N 3.819 124.029 119.914 0.494 0.000 2.421 127 V HA 0.014 4.134 4.120 0.000 0.000 0.271 127 V C 0.806 177.076 176.094 0.293 0.000 1.031 127 V CA -0.201 62.266 62.300 0.278 0.000 1.032 127 V CB 0.592 32.449 31.823 0.057 0.000 1.009 127 V HN 0.354 nan 8.190 nan 0.000 0.477 128 V N 7.340 127.336 119.914 0.137 0.000 2.488 128 V HA 0.247 4.367 4.120 0.000 0.000 0.277 128 V C 0.542 176.713 176.094 0.129 0.000 1.046 128 V CA 0.202 62.478 62.300 -0.041 0.000 0.986 128 V CB 0.786 32.442 31.823 -0.278 0.000 0.989 128 V HN 0.935 nan 8.190 nan 0.000 0.475 129 F N 2.171 122.092 119.950 -0.048 0.000 2.915 129 F HA 0.805 5.332 4.527 -0.000 0.000 0.347 129 F C 0.478 176.164 175.800 -0.189 0.000 1.104 129 F CA 0.056 58.042 58.000 -0.024 0.000 1.126 129 F CB 0.227 39.175 39.000 -0.087 0.000 1.145 129 F HN 0.565 nan 8.300 nan 0.000 0.541 130 G N 0.558 108.912 108.800 -0.744 0.000 2.488 130 G HA2 0.510 4.470 3.960 0.000 0.000 0.301 130 G HA3 0.510 4.470 3.960 0.000 0.000 0.301 130 G C -2.302 172.179 174.900 -0.698 0.000 1.339 130 G CA -1.006 43.426 45.100 -1.114 0.000 0.803 130 G HN 0.258 nan 8.290 nan 0.000 0.482 131 K N -0.497 119.563 120.400 -0.567 0.000 2.562 131 K HA 0.553 4.873 4.320 0.000 0.000 0.267 131 K C -0.864 175.698 176.600 -0.063 0.000 0.938 131 K CA -0.694 55.480 56.287 -0.188 0.000 0.840 131 K CB 2.665 35.173 32.500 0.014 0.000 1.390 131 K HN 0.425 nan 8.250 nan 0.000 0.428 132 V N 4.678 124.599 119.914 0.012 0.000 2.585 132 V HA -0.009 4.111 4.120 0.000 0.000 0.296 132 V C 1.249 177.275 176.094 -0.113 0.000 1.035 132 V CA 0.614 62.865 62.300 -0.082 0.000 1.084 132 V CB 1.196 32.967 31.823 -0.088 0.000 0.953 132 V HN 0.808 nan 8.190 nan 0.000 0.483 133 K N 3.137 123.429 120.400 -0.179 0.000 2.161 133 K HA 0.217 4.537 4.320 0.000 0.000 0.205 133 K C 0.398 176.934 176.600 -0.106 0.000 1.035 133 K CA 0.457 56.676 56.287 -0.113 0.000 0.970 133 K CB 0.476 32.912 32.500 -0.106 0.000 0.866 133 K HN 0.785 nan 8.250 nan 0.000 0.461 134 E N -1.999 118.113 120.200 -0.147 0.000 2.343 134 E HA 0.396 4.746 4.350 0.000 0.000 0.270 134 E C -0.885 175.631 176.600 -0.140 0.000 0.895 134 E CA 0.016 56.349 56.400 -0.112 0.000 0.767 134 E CB 2.129 31.781 29.700 -0.080 0.000 1.248 134 E HN 0.391 nan 8.360 nan 0.000 0.440 135 G N 1.664 110.408 108.800 -0.094 0.000 2.134 135 G HA2 -0.269 3.691 3.960 0.000 0.000 0.209 135 G HA3 -0.269 3.691 3.960 0.000 0.000 0.209 135 G C 0.678 175.536 174.900 -0.070 0.000 0.993 135 G CA 0.333 45.384 45.100 -0.081 0.000 0.669 135 G HN 0.493 nan 8.290 nan 0.000 0.519 136 M N 2.052 121.616 119.600 -0.060 0.000 2.202 136 M HA -0.060 4.420 4.480 0.000 0.000 0.262 136 M C 2.462 178.753 176.300 -0.015 0.000 1.063 136 M CA 2.533 57.813 55.300 -0.033 0.000 1.097 136 M CB -0.470 32.118 32.600 -0.020 0.000 1.382 136 M HN 0.570 nan 8.290 nan 0.000 0.413 137 N N 0.230 118.922 118.700 -0.014 0.000 2.289 137 N HA -0.179 4.561 4.740 0.000 0.000 0.184 137 N C 1.424 176.936 175.510 0.003 0.000 1.016 137 N CA 1.649 54.697 53.050 -0.004 0.000 0.872 137 N CB -0.677 37.807 38.487 -0.004 0.000 0.973 137 N HN 0.351 nan 8.380 nan 0.000 0.433 138 I N 1.205 121.775 120.570 0.001 0.000 2.286 138 I HA -0.094 4.076 4.170 0.000 0.000 0.245 138 I C 2.467 178.592 176.117 0.013 0.000 1.104 138 I CA 0.346 61.656 61.300 0.016 0.000 1.397 138 I CB -1.167 36.844 38.000 0.018 0.000 1.072 138 I HN -0.051 nan 8.210 nan 0.000 0.417 139 V N 1.043 120.957 119.914 0.000 0.000 2.343 139 V HA -0.248 3.872 4.120 0.000 0.000 0.247 139 V C 2.403 178.497 176.094 0.001 0.000 1.051 139 V CA 1.611 63.907 62.300 -0.006 0.000 1.036 139 V CB -0.782 31.051 31.823 0.015 0.000 0.654 139 V HN 0.422 nan 8.190 nan 0.000 0.451 140 E N 0.322 120.526 120.200 0.006 0.000 2.153 140 E HA -0.174 4.176 4.350 0.000 0.000 0.194 140 E C 2.258 178.857 176.600 -0.003 0.000 0.988 140 E CA 1.282 57.684 56.400 0.004 0.000 0.811 140 E CB -0.291 29.412 29.700 0.004 0.000 0.746 140 E HN 0.632 nan 8.360 nan 0.000 0.466 141 A N 0.645 123.474 122.820 0.016 0.000 1.970 141 A HA -0.085 4.235 4.320 0.000 0.000 0.216 141 A C 2.081 179.726 177.584 0.102 0.000 1.170 141 A CA 0.742 52.799 52.037 0.033 0.000 0.645 141 A CB -0.284 18.763 19.000 0.077 0.000 0.816 141 A HN 0.106 nan 8.150 nan 0.000 0.447 142 M N -0.587 119.086 119.600 0.120 0.000 2.108 142 M HA -0.211 4.269 4.480 0.000 0.000 0.261 142 M C 1.969 178.341 176.300 0.120 0.000 1.066 142 M CA 1.712 57.112 55.300 0.166 0.000 1.107 142 M CB -0.456 32.122 32.600 -0.036 0.000 1.356 142 M HN 0.473 nan 8.290 nan 0.000 0.406 143 E N 0.183 120.395 120.200 0.021 0.000 2.147 143 E HA -0.238 4.112 4.350 0.000 0.000 0.199 143 E C 1.939 178.509 176.600 -0.050 0.000 1.005 143 E CA 1.274 57.673 56.400 -0.002 0.000 0.810 143 E CB -0.114 29.582 29.700 -0.008 0.000 0.736 143 E HN 0.502 nan 8.360 nan 0.000 0.460 144 R N -0.529 119.865 120.500 -0.177 0.000 2.285 144 R HA -0.078 4.262 4.340 0.000 0.000 0.213 144 R C 1.208 177.244 176.300 -0.439 0.000 1.068 144 R CA 0.577 56.472 56.100 -0.341 0.000 1.004 144 R CB -0.015 30.003 30.300 -0.470 0.000 0.873 144 R HN 0.157 nan 8.270 nan 0.000 0.467 145 F N -0.298 119.653 119.950 0.000 0.000 2.693 145 F HA 0.246 4.773 4.527 -0.000 0.000 0.303 145 F C 1.623 177.430 175.800 0.012 0.000 1.097 145 F CA -0.313 57.691 58.000 0.007 0.000 1.330 145 F CB 0.108 39.112 39.000 0.006 0.000 1.067 145 F HN -0.051 nan 8.300 nan 0.000 0.565 146 G N -0.298 108.562 108.800 0.101 0.000 2.531 146 G HA2 0.581 4.541 3.960 0.000 0.000 0.281 146 G HA3 0.581 4.541 3.960 0.000 0.000 0.281 146 G C -0.575 174.356 174.900 0.052 0.000 1.382 146 G CA 0.003 45.150 45.100 0.077 0.000 1.045 146 G HN 0.206 nan 8.290 nan 0.000 0.533 147 S N -2.697 113.034 115.700 0.051 0.000 2.636 147 S HA 0.408 4.878 4.470 0.000 0.000 0.266 147 S C 0.683 175.312 174.600 0.049 0.000 1.147 147 S CA -0.772 57.454 58.200 0.043 0.000 0.815 147 S CB 1.745 64.971 63.200 0.044 0.000 1.119 147 S HN 0.397 nan 8.310 nan 0.000 0.470 148 R N 1.437 121.962 120.500 0.040 0.000 2.091 148 R HA -0.098 4.242 4.340 0.000 0.000 0.238 148 R C 1.450 177.780 176.300 0.050 0.000 1.136 148 R CA 2.182 58.307 56.100 0.042 0.000 0.959 148 R CB -0.955 29.358 30.300 0.022 0.000 0.856 148 R HN 0.893 nan 8.270 nan 0.000 0.437 149 N N -1.254 117.472 118.700 0.044 0.000 2.336 149 N HA 0.019 4.759 4.740 0.000 0.000 0.189 149 N C 1.004 176.548 175.510 0.056 0.000 1.113 149 N CA 1.051 54.129 53.050 0.046 0.000 0.858 149 N CB 0.583 39.092 38.487 0.037 0.000 0.970 149 N HN 0.254 nan 8.380 nan 0.000 0.471 150 G N -0.292 108.543 108.800 0.058 0.000 2.238 150 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 150 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 150 G C -0.110 174.822 174.900 0.055 0.000 0.996 150 G CA 0.053 45.185 45.100 0.053 0.000 0.632 150 G HN 0.594 nan 8.290 nan 0.000 0.503 151 K N 2.297 122.734 120.400 0.062 0.000 2.448 151 K HA 0.358 4.678 4.320 0.000 0.000 0.278 151 K C 0.571 177.218 176.600 0.078 0.000 1.009 151 K CA 0.899 57.228 56.287 0.070 0.000 0.995 151 K CB 0.181 32.718 32.500 0.062 0.000 0.917 151 K HN 0.487 nan 8.250 nan 0.000 0.481 152 T N 0.319 114.927 114.554 0.090 0.000 2.882 152 T HA 0.162 4.512 4.350 0.000 0.000 0.287 152 T C 1.031 175.796 174.700 0.109 0.000 0.992 152 T CA -0.485 61.683 62.100 0.113 0.000 1.076 152 T CB 1.320 70.259 68.868 0.118 0.000 0.961 152 T HN 0.523 nan 8.240 nan 0.000 0.490 153 S N 0.948 116.735 115.700 0.146 0.000 2.556 153 S HA 0.292 4.762 4.470 0.000 0.000 0.216 153 S C 0.409 175.079 174.600 0.117 0.000 0.970 153 S CA -0.442 57.838 58.200 0.132 0.000 0.912 153 S CB -0.250 63.042 63.200 0.153 0.000 0.790 153 S HN 0.734 nan 8.310 nan 0.000 0.504 154 K N 0.541 120.988 120.400 0.078 0.000 2.509 154 K HA 0.395 4.715 4.320 0.000 0.000 0.266 154 K C -1.443 175.118 176.600 -0.065 0.000 0.987 154 K CA -0.811 55.445 56.287 -0.051 0.000 0.868 154 K CB 1.904 34.250 32.500 -0.257 0.000 1.421 154 K HN -0.042 nan 8.250 nan 0.000 0.444 155 K N 2.503 122.856 120.400 -0.078 0.000 2.284 155 K HA 0.212 4.532 4.320 0.000 0.000 0.287 155 K C -0.585 175.977 176.600 -0.063 0.000 1.081 155 K CA -0.411 55.853 56.287 -0.038 0.000 0.910 155 K CB 0.331 32.816 32.500 -0.026 0.000 1.088 155 K HN 0.343 nan 8.250 nan 0.000 0.478 156 I N 4.927 125.497 120.570 -0.000 0.000 2.312 156 I HA 0.158 4.328 4.170 0.000 0.000 0.290 156 I C 0.434 176.648 176.117 0.163 0.000 1.008 156 I CA -0.415 60.904 61.300 0.031 0.000 1.226 156 I CB 0.495 38.518 38.000 0.039 0.000 1.371 156 I HN 0.637 nan 8.210 nan 0.000 0.468 157 T N 3.798 118.428 114.554 0.126 0.000 2.907 157 T HA 0.682 5.032 4.350 0.000 0.000 0.292 157 T C -0.124 174.660 174.700 0.141 0.000 1.043 157 T CA -0.741 61.439 62.100 0.133 0.000 1.003 157 T CB 2.118 71.019 68.868 0.057 0.000 1.084 157 T HN 0.300 nan 8.240 nan 0.000 0.483 158 I N 2.766 123.382 120.570 0.077 0.000 2.241 158 I HA 0.297 4.467 4.170 0.000 0.000 0.294 158 I C 1.639 177.755 176.117 -0.002 0.000 1.145 158 I CA -0.732 60.554 61.300 -0.023 0.000 1.261 158 I CB 0.389 38.203 38.000 -0.310 0.000 1.475 158 I HN 0.971 nan 8.210 nan 0.000 0.533 159 A N 4.220 127.070 122.820 0.049 0.000 1.930 159 A HA -0.096 4.224 4.320 0.000 0.000 0.217 159 A C 0.822 178.439 177.584 0.054 0.000 1.175 159 A CA 1.386 53.452 52.037 0.049 0.000 0.627 159 A CB -0.052 18.983 19.000 0.059 0.000 0.815 159 A HN 0.612 nan 8.150 nan 0.000 0.443 160 D N -2.868 117.586 120.400 0.091 0.000 2.596 160 D HA 0.572 5.212 4.640 0.000 0.000 0.234 160 D C -1.018 175.306 176.300 0.039 0.000 1.181 160 D CA 0.130 54.191 54.000 0.103 0.000 0.856 160 D CB 2.138 43.078 40.800 0.233 0.000 1.498 160 D HN 0.505 nan 8.370 nan 0.000 0.446 161 C N 0.003 119.208 119.300 -0.157 0.000 3.321 161 C HA 1.099 5.559 4.460 0.000 0.000 0.329 161 C C 0.197 174.744 174.990 -0.739 0.000 1.394 161 C CA -0.046 58.641 59.018 -0.550 0.000 1.291 161 C CB 1.183 28.823 27.740 -0.166 0.000 1.606 161 C HN 0.812 nan 8.230 nan 0.000 0.463 162 G N 0.126 108.302 108.800 -1.041 0.000 2.360 162 G HA2 0.485 4.445 3.960 0.000 0.000 0.276 162 G HA3 0.485 4.445 3.960 0.000 0.000 0.276 162 G C -2.282 172.478 174.900 -0.234 0.000 1.256 162 G CA -0.133 44.686 45.100 -0.468 0.000 0.890 162 G HN 1.130 nan 8.290 nan 0.000 0.486 163 Q N -0.382 119.470 119.800 0.087 0.000 2.337 163 Q HA 0.674 5.014 4.340 0.000 0.000 0.266 163 Q C 0.242 176.402 176.000 0.268 0.000 1.023 163 Q CA -0.735 55.163 55.803 0.158 0.000 0.829 163 Q CB 1.808 30.590 28.738 0.073 0.000 1.306 163 Q HN 0.434 nan 8.270 nan 0.000 0.449 164 L N 2.105 123.475 121.223 0.245 0.000 2.298 164 L HA 0.228 4.568 4.340 0.000 0.000 0.209 164 L C 0.284 177.203 176.870 0.082 0.000 1.084 164 L CA 0.533 55.466 54.840 0.155 0.000 0.816 164 L CB 0.105 42.238 42.059 0.124 0.000 0.967 164 L HN 0.782 nan 8.230 nan 0.000 0.460 165 E N 0.000 120.245 120.200 0.075 0.000 2.725 165 E HA 0.000 4.350 4.350 0.000 0.000 0.291 165 E CA 0.000 56.429 56.400 0.048 0.000 0.976 165 E CB 0.000 29.719 29.700 0.031 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440