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 2hvw_1_B DATA FIRST_RESID 4 DATA SEQUENCE RLSWQDYFMA NAELISKRST CNRAYVGAVL VKNNRIIATG YNGGVADTDN DATA SEQUENCE CDDVGHEMED GHCIRTVHAE MNALIQCAKE GISANNTEIY VTHFPCINCT DATA SEQUENCE KALLQAGVKK ITYNTAYRIH PFAIELMTQK EVEYVQHDVP RVKLGE 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.207 176.300 -0.155 0.000 0.893 4 R CA 0.000 56.021 56.100 -0.132 0.000 0.921 4 R CB 0.000 30.197 30.300 -0.172 0.000 0.687 5 L N 2.905 124.030 121.223 -0.162 0.000 2.513 5 L HA 0.127 4.467 4.340 -0.000 0.000 0.272 5 L C 0.924 177.627 176.870 -0.277 0.000 1.187 5 L CA -0.077 54.674 54.840 -0.148 0.000 0.895 5 L CB 0.817 42.840 42.059 -0.060 0.000 1.147 5 L HN 0.817 nan 8.230 nan 0.000 0.483 6 S N 1.703 117.291 115.700 -0.187 0.000 2.580 6 S HA -0.022 4.447 4.470 -0.000 0.000 0.266 6 S C 0.884 175.339 174.600 -0.241 0.000 1.354 6 S CA -0.360 57.712 58.200 -0.214 0.000 1.008 6 S CB 0.426 63.593 63.200 -0.054 0.000 0.898 6 S HN 0.629 nan 8.310 nan 0.000 0.555 7 W N 0.688 121.896 121.300 -0.153 0.000 2.318 7 W HA -0.164 4.496 4.660 -0.000 0.000 0.313 7 W C 2.979 179.411 176.519 -0.145 0.000 1.221 7 W CA 1.313 58.534 57.345 -0.207 0.000 1.266 7 W CB -0.342 29.120 29.460 0.003 0.000 1.150 7 W HN 0.818 nan 8.180 nan 0.000 0.496 8 Q N 0.320 120.247 119.800 0.211 0.000 2.061 8 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 8 Q C 1.715 177.746 176.000 0.052 0.000 0.984 8 Q CA 2.039 57.917 55.803 0.126 0.000 0.846 8 Q CB -0.276 28.366 28.738 -0.162 0.000 0.902 8 Q HN 0.146 nan 8.270 nan 0.000 0.421 9 D N -0.791 119.655 120.400 0.076 0.000 2.117 9 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 9 D C 1.569 177.900 176.300 0.052 0.000 0.987 9 D CA 0.878 54.966 54.000 0.147 0.000 0.829 9 D CB -0.370 40.505 40.800 0.124 0.000 0.961 9 D HN 0.309 nan 8.370 nan 0.000 0.460 10 Y N 0.360 120.524 120.300 -0.227 0.000 2.128 10 Y HA -0.266 4.284 4.550 -0.000 0.000 0.284 10 Y C 1.959 177.656 175.900 -0.339 0.000 1.154 10 Y CA 1.563 59.446 58.100 -0.360 0.000 1.149 10 Y CB -0.439 37.651 38.460 -0.617 0.000 0.976 10 Y HN -0.110 nan 8.280 nan 0.000 0.505 11 F N -1.583 118.274 119.950 -0.154 0.000 2.335 11 F HA -0.155 4.372 4.527 -0.000 0.000 0.296 11 F C 2.218 177.838 175.800 -0.300 0.000 1.091 11 F CA 0.709 58.428 58.000 -0.468 0.000 1.399 11 F CB -0.730 37.549 39.000 -1.202 0.000 1.067 11 F HN 0.058 nan 8.300 nan 0.000 0.520 12 M N 0.076 119.693 119.600 0.028 0.000 2.132 12 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 12 M C 2.558 178.923 176.300 0.108 0.000 1.065 12 M CA 1.472 56.888 55.300 0.192 0.000 1.122 12 M CB -1.679 31.114 32.600 0.321 0.000 1.365 12 M HN 0.159 nan 8.290 nan 0.000 0.411 13 A N 0.653 123.500 122.820 0.045 0.000 1.908 13 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 13 A C 2.177 179.751 177.584 -0.017 0.000 1.181 13 A CA 2.043 54.082 52.037 0.003 0.000 0.627 13 A CB -0.980 17.999 19.000 -0.034 0.000 0.818 13 A HN 0.546 nan 8.150 nan 0.000 0.445 14 N N 0.291 118.959 118.700 -0.053 0.000 2.084 14 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 14 N C 1.972 177.506 175.510 0.039 0.000 1.030 14 N CA 1.637 54.664 53.050 -0.039 0.000 0.849 14 N CB -0.348 38.107 38.487 -0.053 0.000 1.012 14 N HN 0.387 nan 8.380 nan 0.000 0.423 15 A N 1.033 123.907 122.820 0.091 0.000 1.917 15 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 15 A C 2.139 179.792 177.584 0.114 0.000 1.182 15 A CA 1.959 54.075 52.037 0.133 0.000 0.633 15 A CB -0.790 18.329 19.000 0.198 0.000 0.819 15 A HN 0.592 nan 8.150 nan 0.000 0.448 16 E N -0.749 119.508 120.200 0.095 0.000 2.077 16 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 16 E C 1.888 178.513 176.600 0.043 0.000 0.989 16 E CA 1.296 57.744 56.400 0.079 0.000 0.800 16 E CB -0.230 29.508 29.700 0.063 0.000 0.746 16 E HN 0.443 nan 8.360 nan 0.000 0.452 17 L N 0.940 122.175 121.223 0.019 0.000 2.046 17 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 17 L C 2.084 178.947 176.870 -0.011 0.000 1.077 17 L CA 1.500 56.334 54.840 -0.010 0.000 0.747 17 L CB -0.448 41.598 42.059 -0.022 0.000 0.896 17 L HN 0.275 nan 8.230 nan 0.000 0.432 18 I N -0.083 120.503 120.570 0.026 0.000 2.264 18 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 18 I C 2.643 178.784 176.117 0.040 0.000 1.111 18 I CA 1.735 63.069 61.300 0.057 0.000 1.382 18 I CB -1.564 36.501 38.000 0.109 0.000 1.060 18 I HN 0.571 nan 8.210 nan 0.000 0.418 19 S N 0.520 116.251 115.700 0.051 0.000 2.474 19 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 19 S C 1.713 176.253 174.600 -0.100 0.000 0.997 19 S CA 0.535 58.764 58.200 0.048 0.000 0.949 19 S CB -0.222 63.056 63.200 0.130 0.000 0.766 19 S HN 0.301 nan 8.310 nan 0.000 0.517 20 K N 1.317 121.624 120.400 -0.155 0.000 2.360 20 K HA 0.073 4.393 4.320 -0.000 0.000 0.201 20 K C 1.670 178.051 176.600 -0.365 0.000 1.046 20 K CA 0.663 56.803 56.287 -0.244 0.000 0.945 20 K CB -0.245 32.151 32.500 -0.173 0.000 0.750 20 K HN 0.509 nan 8.250 nan 0.000 0.464 21 R N 0.712 120.897 120.500 -0.526 0.000 2.359 21 R HA 0.081 4.421 4.340 -0.000 0.000 0.231 21 R C 0.444 176.272 176.300 -0.788 0.000 0.913 21 R CA -0.126 55.512 56.100 -0.770 0.000 1.075 21 R CB 0.407 30.057 30.300 -1.083 0.000 1.087 21 R HN -0.040 nan 8.270 nan 0.000 0.515 22 S N 1.057 116.508 115.700 -0.416 0.000 2.558 22 S HA -0.057 4.413 4.470 -0.000 0.000 0.293 22 S C 1.101 175.735 174.600 0.057 0.000 1.292 22 S CA 0.298 58.511 58.200 0.021 0.000 1.063 22 S CB 0.690 64.004 63.200 0.191 0.000 0.831 22 S HN 0.406 nan 8.310 nan 0.000 0.499 23 T N 1.582 116.243 114.554 0.178 0.000 3.228 23 T HA 0.298 4.648 4.350 -0.000 0.000 0.278 23 T C 0.040 174.839 174.700 0.164 0.000 1.014 23 T CA -0.526 61.659 62.100 0.142 0.000 0.904 23 T CB -0.661 68.282 68.868 0.126 0.000 1.110 23 T HN 0.520 nan 8.240 nan 0.000 0.541 24 C N 3.688 123.121 119.300 0.221 0.000 2.407 24 C HA 0.578 5.038 4.460 -0.000 0.000 0.328 24 C C 1.166 176.282 174.990 0.210 0.000 1.137 24 C CA -0.738 58.422 59.018 0.235 0.000 1.390 24 C CB -0.241 27.609 27.740 0.183 0.000 1.989 24 C HN 0.621 nan 8.230 nan 0.000 0.432 25 N N 3.948 122.800 118.700 0.253 0.000 2.521 25 N HA -0.034 4.705 4.740 -0.000 0.000 0.188 25 N C 1.286 176.669 175.510 -0.212 0.000 1.146 25 N CA 0.395 53.432 53.050 -0.021 0.000 0.893 25 N CB -0.406 38.153 38.487 0.119 0.000 0.975 25 N HN 0.783 nan 8.380 nan 0.000 0.451 26 R N -0.309 120.100 120.500 -0.152 0.000 2.115 26 R HA 0.166 4.506 4.340 -0.000 0.000 0.230 26 R C -0.062 176.062 176.300 -0.293 0.000 1.111 26 R CA 1.260 57.218 56.100 -0.236 0.000 0.976 26 R CB 0.017 30.145 30.300 -0.286 0.000 0.870 26 R HN 0.328 nan 8.270 nan 0.000 0.445 27 A N -0.076 122.495 122.820 -0.414 0.000 2.518 27 A HA 0.347 4.667 4.320 -0.000 0.000 0.295 27 A C -1.748 175.569 177.584 -0.446 0.000 1.052 27 A CA -0.814 50.879 52.037 -0.572 0.000 0.824 27 A CB 0.602 19.008 19.000 -0.991 0.000 1.325 27 A HN 0.111 nan 8.150 nan 0.000 0.394 28 Y N 1.962 122.161 120.300 -0.168 0.000 2.556 28 Y HA 0.430 4.980 4.550 -0.000 0.000 0.352 28 Y C 0.348 176.208 175.900 -0.066 0.000 1.006 28 Y CA -0.702 57.353 58.100 -0.076 0.000 1.277 28 Y CB 0.587 39.050 38.460 0.007 0.000 1.136 28 Y HN 0.389 nan 8.280 nan 0.000 0.523 29 V N 2.662 122.589 119.914 0.022 0.000 2.483 29 V HA 0.876 4.996 4.120 -0.000 0.000 0.295 29 V C 0.476 176.659 176.094 0.150 0.000 1.035 29 V CA -0.862 61.452 62.300 0.024 0.000 0.896 29 V CB 1.668 33.390 31.823 -0.168 0.000 0.986 29 V HN 0.829 nan 8.190 nan 0.000 0.447 30 G N 2.300 111.214 108.800 0.190 0.000 2.591 30 G HA2 0.799 4.759 3.960 -0.000 0.000 0.306 30 G HA3 0.799 4.759 3.960 -0.000 0.000 0.306 30 G C -1.073 173.929 174.900 0.171 0.000 1.334 30 G CA -0.360 44.848 45.100 0.180 0.000 0.981 30 G HN 1.143 nan 8.290 nan 0.000 0.491 31 A N 0.792 123.701 122.820 0.148 0.000 2.449 31 A HA 0.815 5.135 4.320 -0.000 0.000 0.302 31 A C -1.210 176.443 177.584 0.116 0.000 1.048 31 A CA -0.592 51.525 52.037 0.133 0.000 0.708 31 A CB 2.152 21.211 19.000 0.098 0.000 1.274 31 A HN 1.195 nan 8.150 nan 0.000 0.410 32 V N 2.541 122.532 119.914 0.129 0.000 2.531 32 V HA 0.453 4.573 4.120 -0.000 0.000 0.301 32 V C -0.897 175.234 176.094 0.061 0.000 1.034 32 V CA -0.456 61.897 62.300 0.088 0.000 0.865 32 V CB 1.462 33.341 31.823 0.093 0.000 0.995 32 V HN 0.831 nan 8.190 nan 0.000 0.424 33 L N 6.404 127.629 121.223 0.004 0.000 2.275 33 L HA 0.734 5.073 4.340 -0.000 0.000 0.288 33 L C -0.504 176.309 176.870 -0.095 0.000 1.046 33 L CA 0.198 55.019 54.840 -0.031 0.000 0.805 33 L CB 1.591 43.634 42.059 -0.027 0.000 1.193 33 L HN 0.470 nan 8.230 nan 0.000 0.426 34 V N 5.143 124.976 119.914 -0.135 0.000 2.588 34 V HA 0.522 4.642 4.120 -0.000 0.000 0.304 34 V C -0.479 175.517 176.094 -0.164 0.000 1.042 34 V CA -0.869 61.284 62.300 -0.245 0.000 0.877 34 V CB 1.839 33.379 31.823 -0.473 0.000 0.996 34 V HN 0.712 nan 8.190 nan 0.000 0.425 35 K N 3.649 123.962 120.400 -0.145 0.000 2.502 35 K HA 0.410 4.730 4.320 -0.000 0.000 0.254 35 K C -0.186 176.345 176.600 -0.115 0.000 0.947 35 K CA -0.541 55.682 56.287 -0.107 0.000 0.834 35 K CB 0.713 33.170 32.500 -0.073 0.000 1.112 35 K HN 0.698 nan 8.250 nan 0.000 0.427 36 N N 3.840 122.467 118.700 -0.121 0.000 2.725 36 N HA -0.220 4.520 4.740 -0.000 0.000 0.251 36 N C -0.895 174.489 175.510 -0.209 0.000 1.031 36 N CA 1.155 54.123 53.050 -0.137 0.000 0.720 36 N CB -1.226 37.206 38.487 -0.092 0.000 0.930 36 N HN 0.890 nan 8.380 nan 0.000 0.543 37 N N -2.050 116.487 118.700 -0.272 0.000 2.708 37 N HA -0.222 4.518 4.740 -0.000 0.000 0.251 37 N C -0.750 174.698 175.510 -0.104 0.000 1.123 37 N CA 1.068 53.902 53.050 -0.360 0.000 0.739 37 N CB -0.360 37.482 38.487 -1.074 0.000 1.113 37 N HN 0.481 nan 8.380 nan 0.000 0.561 38 R N 0.346 120.795 120.500 -0.085 0.000 2.589 38 R HA 0.494 4.834 4.340 -0.000 0.000 0.293 38 R C 0.620 176.897 176.300 -0.039 0.000 0.963 38 R CA -0.750 55.365 56.100 0.025 0.000 0.905 38 R CB 0.963 31.270 30.300 0.011 0.000 1.144 38 R HN 0.128 nan 8.270 nan 0.000 0.459 39 I N 4.328 124.928 120.570 0.050 0.000 2.396 39 I HA 0.102 4.272 4.170 -0.000 0.000 0.289 39 I C 1.755 177.873 176.117 0.002 0.000 1.056 39 I CA 0.161 61.459 61.300 -0.003 0.000 1.365 39 I CB 0.626 38.675 38.000 0.082 0.000 1.407 39 I HN 0.668 nan 8.210 nan 0.000 0.509 40 I N 3.365 123.919 120.570 -0.026 0.000 4.187 40 I HA 0.636 4.806 4.170 -0.000 0.000 0.326 40 I C 0.586 176.698 176.117 -0.007 0.000 1.302 40 I CA -0.024 61.268 61.300 -0.014 0.000 1.196 40 I CB 0.548 38.532 38.000 -0.027 0.000 1.095 40 I HN 0.512 nan 8.210 nan 0.000 0.411 41 A N 0.862 123.678 122.820 -0.007 0.000 2.597 41 A HA 0.720 5.040 4.320 -0.000 0.000 0.292 41 A C -0.417 177.174 177.584 0.013 0.000 1.057 41 A CA 0.145 52.182 52.037 0.001 0.000 0.674 41 A CB 0.899 19.895 19.000 -0.008 0.000 1.278 41 A HN 0.340 nan 8.150 nan 0.000 0.416 42 T N -1.707 112.861 114.554 0.023 0.000 2.841 42 T HA 0.939 5.289 4.350 -0.000 0.000 0.296 42 T C -0.142 174.579 174.700 0.034 0.000 1.166 42 T CA -0.231 61.896 62.100 0.044 0.000 1.007 42 T CB 1.665 70.575 68.868 0.069 0.000 1.253 42 T HN 2.405 nan 8.240 nan 0.000 0.511 43 G N 0.322 109.158 108.800 0.060 0.000 2.702 43 G HA2 0.602 4.562 3.960 -0.000 0.000 0.296 43 G HA3 0.602 4.562 3.960 -0.000 0.000 0.296 43 G C -1.821 173.143 174.900 0.106 0.000 1.463 43 G CA -0.912 44.196 45.100 0.013 0.000 0.890 43 G HN 1.141 nan 8.290 nan 0.000 0.534 44 Y N -0.019 120.300 120.300 0.032 0.000 2.602 44 Y HA 0.736 5.286 4.550 -0.000 0.000 0.342 44 Y C -0.060 175.857 175.900 0.028 0.000 1.029 44 Y CA -1.948 56.170 58.100 0.031 0.000 1.080 44 Y CB 1.275 39.750 38.460 0.025 0.000 1.284 44 Y HN 0.522 nan 8.280 nan 0.000 0.485 45 N N 0.778 119.606 118.700 0.213 0.000 2.470 45 N HA 0.575 5.315 4.740 -0.000 0.000 0.268 45 N C -0.342 175.283 175.510 0.191 0.000 1.136 45 N CA 0.242 53.355 53.050 0.106 0.000 0.961 45 N CB 1.359 39.841 38.487 -0.008 0.000 1.067 45 N HN 1.198 nan 8.380 nan 0.000 0.468 46 G N -0.379 108.475 108.800 0.091 0.000 2.559 46 G HA2 0.559 4.519 3.960 -0.000 0.000 0.291 46 G HA3 0.559 4.519 3.960 -0.000 0.000 0.291 46 G C -0.452 174.483 174.900 0.057 0.000 1.424 46 G CA -0.476 44.692 45.100 0.114 0.000 0.786 46 G HN 0.634 nan 8.290 nan 0.000 0.485 47 G N -1.181 107.657 108.800 0.062 0.000 2.699 47 G HA2 0.473 4.433 3.960 -0.000 0.000 0.246 47 G HA3 0.473 4.433 3.960 -0.000 0.000 0.246 47 G C 0.498 175.407 174.900 0.014 0.000 1.219 47 G CA -0.039 45.087 45.100 0.043 0.000 0.866 47 G HN 1.058 nan 8.290 nan 0.000 0.572 48 V N 1.004 120.925 119.914 0.012 0.000 2.814 48 V HA 0.245 4.365 4.120 -0.000 0.000 0.307 48 V C 1.412 177.502 176.094 -0.006 0.000 1.089 48 V CA 0.272 62.569 62.300 -0.004 0.000 1.212 48 V CB 0.348 32.170 31.823 -0.000 0.000 0.912 48 V HN 1.046 nan 8.190 nan 0.000 0.497 49 A N 4.265 127.074 122.820 -0.019 0.000 2.565 49 A HA 0.169 4.488 4.320 -0.000 0.000 0.237 49 A C 0.982 178.566 177.584 -0.001 0.000 1.053 49 A CA 0.544 52.574 52.037 -0.013 0.000 0.755 49 A CB -0.372 18.616 19.000 -0.021 0.000 0.980 49 A HN 1.136 nan 8.150 nan 0.000 0.506 50 D N -0.266 120.138 120.400 0.007 0.000 3.076 50 D HA -0.168 4.471 4.640 -0.000 0.000 0.218 50 D C 0.453 176.759 176.300 0.010 0.000 1.156 50 D CA 1.727 55.732 54.000 0.009 0.000 0.921 50 D CB -2.082 38.721 40.800 0.005 0.000 1.113 50 D HN 1.069 nan 8.370 nan 0.000 0.418 51 T N -2.636 111.925 114.554 0.012 0.000 2.910 51 T HA 0.448 4.798 4.350 -0.000 0.000 0.287 51 T C -0.156 174.555 174.700 0.018 0.000 1.050 51 T CA -0.896 61.212 62.100 0.014 0.000 1.011 51 T CB 2.661 71.537 68.868 0.013 0.000 1.195 51 T HN -0.225 nan 8.240 nan 0.000 0.540 52 D N 1.332 121.742 120.400 0.017 0.000 2.423 52 D HA 0.233 4.872 4.640 -0.000 0.000 0.238 52 D C -0.067 176.247 176.300 0.024 0.000 1.142 52 D CA 0.369 54.380 54.000 0.017 0.000 0.884 52 D CB 0.202 41.009 40.800 0.012 0.000 1.199 52 D HN 0.561 nan 8.370 nan 0.000 0.438 53 N N -0.010 118.704 118.700 0.023 0.000 2.443 53 N HA 0.184 4.924 4.740 -0.000 0.000 0.293 53 N C 0.685 176.195 175.510 0.001 0.000 1.159 53 N CA -0.917 52.151 53.050 0.031 0.000 0.904 53 N CB 1.397 39.912 38.487 0.047 0.000 1.214 53 N HN 0.333 nan 8.380 nan 0.000 0.513 54 C N 0.014 119.311 119.300 -0.006 0.000 2.413 54 C HA -0.104 4.356 4.460 -0.000 0.000 0.277 54 C C 1.865 176.768 174.990 -0.145 0.000 1.265 54 C CA 0.557 59.506 59.018 -0.115 0.000 1.752 54 C CB -0.804 26.849 27.740 -0.146 0.000 1.998 54 C HN 0.768 nan 8.230 nan 0.000 0.489 55 D N 0.924 121.293 120.400 -0.052 0.000 2.190 55 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 55 D C 1.649 177.927 176.300 -0.036 0.000 0.992 55 D CA 1.430 55.411 54.000 -0.030 0.000 0.854 55 D CB -0.388 40.418 40.800 0.010 0.000 0.936 55 D HN 0.578 nan 8.370 nan 0.000 0.462 56 D N -0.886 119.495 120.400 -0.030 0.000 2.324 56 D HA -0.015 4.625 4.640 -0.000 0.000 0.212 56 D C 1.930 178.213 176.300 -0.028 0.000 0.984 56 D CA 0.493 54.480 54.000 -0.021 0.000 0.885 56 D CB 0.767 41.563 40.800 -0.007 0.000 0.996 56 D HN 0.254 nan 8.370 nan 0.000 0.505 57 V N -3.211 116.680 119.914 -0.038 0.000 3.432 57 V HA 0.588 4.708 4.120 -0.000 0.000 0.298 57 V C 0.770 176.832 176.094 -0.052 0.000 1.464 57 V CA 0.429 62.710 62.300 -0.032 0.000 1.046 57 V CB 0.291 32.105 31.823 -0.014 0.000 0.887 57 V HN 0.180 nan 8.190 nan 0.000 0.441 58 G N 0.778 109.511 108.800 -0.112 0.000 2.699 58 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.686 58 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.686 58 G C -0.593 174.195 174.900 -0.188 0.000 1.301 58 G CA -0.271 44.721 45.100 -0.181 0.000 0.816 58 G HN 0.733 nan 8.290 nan 0.000 0.595 59 H N 0.170 119.257 119.070 0.029 0.000 2.771 59 H HA 0.398 4.954 4.556 -0.000 0.000 0.364 59 H C 0.512 175.861 175.328 0.035 0.000 1.133 59 H CA 0.719 56.787 56.048 0.033 0.000 1.423 59 H CB 1.440 31.221 29.762 0.031 0.000 1.425 59 H HN 0.596 nan 8.280 nan 0.000 0.606 60 E N 2.463 122.766 120.200 0.171 0.000 2.070 60 E HA 0.155 4.504 4.350 -0.000 0.000 0.261 60 E C -0.756 175.914 176.600 0.116 0.000 0.926 60 E CA -0.656 55.812 56.400 0.112 0.000 0.760 60 E CB 0.048 29.799 29.700 0.085 0.000 1.133 60 E HN 0.300 nan 8.360 nan 0.000 0.420 61 M N 2.720 122.382 119.600 0.102 0.000 2.180 61 M HA 0.366 4.846 4.480 -0.000 0.000 0.358 61 M C -0.349 175.995 176.300 0.074 0.000 1.233 61 M CA -0.136 55.215 55.300 0.084 0.000 1.114 61 M CB 0.885 33.522 32.600 0.061 0.000 1.594 61 M HN 0.502 nan 8.290 nan 0.000 0.467 62 E N 1.595 121.848 120.200 0.089 0.000 2.291 62 E HA 0.194 4.543 4.350 -0.000 0.000 0.276 62 E C -0.938 175.729 176.600 0.111 0.000 0.896 62 E CA -0.268 56.181 56.400 0.083 0.000 0.774 62 E CB 1.079 30.824 29.700 0.076 0.000 1.227 62 E HN 0.711 nan 8.360 nan 0.000 0.413 63 D N 3.545 123.995 120.400 0.082 0.000 2.737 63 D HA -0.217 4.423 4.640 -0.000 0.000 0.233 63 D C 0.630 176.983 176.300 0.088 0.000 1.155 63 D CA 2.374 56.429 54.000 0.093 0.000 0.667 63 D CB -1.117 39.754 40.800 0.120 0.000 1.060 63 D HN 0.976 nan 8.370 nan 0.000 0.427 64 G N -0.628 108.176 108.800 0.006 0.000 2.148 64 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.254 64 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.254 64 G C 0.121 174.844 174.900 -0.295 0.000 0.981 64 G CA 0.476 45.498 45.100 -0.131 0.000 0.670 64 G HN 0.694 nan 8.290 nan 0.000 0.528 65 H N -1.223 117.863 119.070 0.028 0.000 2.690 65 H HA 0.486 5.042 4.556 -0.000 0.000 0.368 65 H C 0.060 175.414 175.328 0.044 0.000 1.150 65 H CA -0.150 55.927 56.048 0.047 0.000 1.174 65 H CB 1.803 31.616 29.762 0.084 0.000 1.684 65 H HN 0.299 nan 8.280 nan 0.000 0.538 66 C N 5.377 124.767 119.300 0.150 0.000 2.464 66 C HA 0.233 4.693 4.460 -0.000 0.000 0.370 66 C C 1.910 177.006 174.990 0.176 0.000 1.267 66 C CA -0.455 58.639 59.018 0.127 0.000 1.781 66 C CB -2.280 25.505 27.740 0.075 0.000 2.431 66 C HN 0.817 nan 8.230 nan 0.000 0.556 67 I N 3.631 124.292 120.570 0.152 0.000 3.883 67 I HA 0.227 4.397 4.170 -0.000 0.000 0.326 67 I C 2.089 178.274 176.117 0.114 0.000 1.283 67 I CA 0.155 61.534 61.300 0.132 0.000 1.161 67 I CB -0.579 37.476 38.000 0.091 0.000 1.012 67 I HN 0.763 nan 8.210 nan 0.000 0.421 68 R N 2.177 122.751 120.500 0.123 0.000 2.092 68 R HA -0.031 4.309 4.340 -0.000 0.000 0.231 68 R C 0.792 177.153 176.300 0.101 0.000 1.119 68 R CA 1.546 57.706 56.100 0.100 0.000 0.970 68 R CB -0.144 30.217 30.300 0.102 0.000 0.864 68 R HN 0.592 nan 8.270 nan 0.000 0.440 69 T N -1.134 113.502 114.554 0.136 0.000 2.889 69 T HA 0.353 4.703 4.350 -0.000 0.000 0.291 69 T C 0.104 174.913 174.700 0.180 0.000 0.995 69 T CA -0.912 61.270 62.100 0.137 0.000 1.092 69 T CB 1.972 70.912 68.868 0.120 0.000 0.954 69 T HN -0.135 nan 8.240 nan 0.000 0.506 70 V N 4.259 124.239 119.914 0.110 0.000 2.508 70 V HA 0.144 4.263 4.120 -0.000 0.000 0.281 70 V C 1.019 177.215 176.094 0.170 0.000 1.041 70 V CA -0.502 61.855 62.300 0.096 0.000 1.016 70 V CB -0.534 31.294 31.823 0.008 0.000 0.984 70 V HN 0.882 nan 8.190 nan 0.000 0.478 71 H N 2.916 121.976 119.070 -0.017 0.000 2.679 71 H HA 0.164 4.720 4.556 -0.000 0.000 0.369 71 H C 1.344 176.662 175.328 -0.017 0.000 1.178 71 H CA -0.129 55.913 56.048 -0.010 0.000 1.419 71 H CB 1.185 30.944 29.762 -0.005 0.000 1.458 71 H HN 0.771 nan 8.280 nan 0.000 0.605 72 A N 2.866 125.742 122.820 0.093 0.000 1.883 72 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 72 A C 2.097 179.717 177.584 0.059 0.000 1.186 72 A CA 2.010 54.088 52.037 0.067 0.000 0.624 72 A CB -0.462 18.591 19.000 0.089 0.000 0.822 72 A HN 0.805 nan 8.150 nan 0.000 0.444 73 E N -1.169 119.075 120.200 0.074 0.000 2.077 73 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 73 E C 1.921 178.531 176.600 0.017 0.000 0.989 73 E CA 1.616 58.041 56.400 0.041 0.000 0.800 73 E CB -0.359 29.359 29.700 0.031 0.000 0.746 73 E HN 0.598 nan 8.360 nan 0.000 0.452 74 M N 0.906 120.521 119.600 0.025 0.000 2.117 74 M HA -0.099 4.381 4.480 -0.000 0.000 0.262 74 M C 1.424 177.713 176.300 -0.018 0.000 1.065 74 M CA 1.433 56.727 55.300 -0.009 0.000 1.114 74 M CB -0.173 32.413 32.600 -0.023 0.000 1.361 74 M HN -0.034 nan 8.290 nan 0.000 0.408 75 N N 0.317 119.007 118.700 -0.017 0.000 2.166 75 N HA -0.084 4.656 4.740 -0.000 0.000 0.186 75 N C 1.652 177.137 175.510 -0.040 0.000 1.019 75 N CA 1.688 54.706 53.050 -0.052 0.000 0.856 75 N CB -0.424 37.998 38.487 -0.109 0.000 0.993 75 N HN 0.512 nan 8.380 nan 0.000 0.426 76 A N 1.207 124.016 122.820 -0.019 0.000 1.877 76 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 76 A C 2.431 180.003 177.584 -0.019 0.000 1.186 76 A CA 0.891 52.921 52.037 -0.012 0.000 0.620 76 A CB -0.711 18.291 19.000 0.004 0.000 0.822 76 A HN 0.218 nan 8.150 nan 0.000 0.443 77 L N -0.383 120.826 121.223 -0.022 0.000 2.056 77 L HA -0.150 4.189 4.340 -0.000 0.000 0.207 77 L C 2.298 179.150 176.870 -0.029 0.000 1.078 77 L CA 0.729 55.552 54.840 -0.028 0.000 0.749 77 L CB -0.420 41.620 42.059 -0.033 0.000 0.901 77 L HN 0.307 nan 8.230 nan 0.000 0.433 78 I N -0.241 120.310 120.570 -0.031 0.000 2.439 78 I HA -0.256 3.914 4.170 -0.000 0.000 0.251 78 I C 2.515 178.614 176.117 -0.029 0.000 1.139 78 I CA 1.191 62.472 61.300 -0.032 0.000 1.438 78 I CB -1.084 36.894 38.000 -0.036 0.000 1.085 78 I HN 0.455 nan 8.210 nan 0.000 0.427 79 Q N 0.406 120.188 119.800 -0.030 0.000 2.077 79 Q HA -0.245 4.095 4.340 -0.000 0.000 0.206 79 Q C 2.583 178.571 176.000 -0.020 0.000 0.989 79 Q CA 2.504 58.292 55.803 -0.024 0.000 0.853 79 Q CB 0.028 28.753 28.738 -0.021 0.000 0.907 79 Q HN 0.500 nan 8.270 nan 0.000 0.418 80 C N 0.084 119.372 119.300 -0.020 0.000 2.432 80 C HA -0.105 4.355 4.460 -0.000 0.000 0.277 80 C C 2.880 177.859 174.990 -0.019 0.000 1.249 80 C CA 0.832 59.838 59.018 -0.019 0.000 1.725 80 C CB -1.432 26.295 27.740 -0.022 0.000 2.028 80 C HN 0.717 nan 8.230 nan 0.000 0.477 81 A N 0.354 123.161 122.820 -0.022 0.000 1.902 81 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 81 A C 2.222 179.795 177.584 -0.018 0.000 1.181 81 A CA 2.097 54.121 52.037 -0.021 0.000 0.623 81 A CB -0.574 18.412 19.000 -0.023 0.000 0.818 81 A HN 0.694 nan 8.150 nan 0.000 0.443 82 K N -0.609 119.780 120.400 -0.018 0.000 2.025 82 K HA -0.191 4.128 4.320 -0.000 0.000 0.207 82 K C 2.019 178.611 176.600 -0.013 0.000 1.049 82 K CA 1.763 58.040 56.287 -0.016 0.000 0.933 82 K CB -0.088 32.402 32.500 -0.018 0.000 0.714 82 K HN 0.423 nan 8.250 nan 0.000 0.438 83 E N -0.488 119.704 120.200 -0.012 0.000 2.299 83 E HA 0.017 4.367 4.350 -0.000 0.000 0.193 83 E C 0.308 176.903 176.600 -0.009 0.000 0.998 83 E CA 0.944 57.339 56.400 -0.009 0.000 0.851 83 E CB 0.359 30.054 29.700 -0.008 0.000 0.795 83 E HN 0.452 nan 8.360 nan 0.000 0.492 84 G N 0.950 109.744 108.800 -0.011 0.000 2.370 84 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.268 84 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.268 84 G C -0.393 174.501 174.900 -0.011 0.000 1.122 84 G CA 0.189 45.282 45.100 -0.011 0.000 0.963 84 G HN 0.149 nan 8.290 nan 0.000 0.500 85 I N 0.654 121.217 120.570 -0.013 0.000 2.377 85 I HA 0.540 4.710 4.170 -0.000 0.000 0.293 85 I C 0.837 176.944 176.117 -0.017 0.000 0.987 85 I CA -1.363 59.929 61.300 -0.014 0.000 1.185 85 I CB 1.538 39.531 38.000 -0.013 0.000 1.341 85 I HN 0.248 nan 8.210 nan 0.000 0.455 86 S N 4.266 119.956 115.700 -0.018 0.000 2.499 86 S HA 0.465 4.935 4.470 -0.000 0.000 0.275 86 S C 0.867 175.451 174.600 -0.026 0.000 1.257 86 S CA -0.197 57.990 58.200 -0.022 0.000 1.050 86 S CB 0.715 63.903 63.200 -0.021 0.000 0.937 86 S HN 0.726 nan 8.310 nan 0.000 0.490 87 A N 4.781 127.584 122.820 -0.029 0.000 2.308 87 A HA 0.261 4.581 4.320 -0.000 0.000 0.217 87 A C 0.811 178.372 177.584 -0.037 0.000 1.216 87 A CA -0.301 51.716 52.037 -0.034 0.000 0.864 87 A CB -0.385 18.595 19.000 -0.034 0.000 0.902 87 A HN 0.747 nan 8.150 nan 0.000 0.499 88 N N 1.944 120.624 118.700 -0.034 0.000 2.492 88 N HA 0.014 4.754 4.740 -0.000 0.000 0.260 88 N C -0.072 175.416 175.510 -0.037 0.000 1.215 88 N CA 0.480 53.509 53.050 -0.034 0.000 0.923 88 N CB -0.092 38.378 38.487 -0.029 0.000 1.092 88 N HN 0.293 nan 8.380 nan 0.000 0.448 89 N N -0.141 118.535 118.700 -0.040 0.000 2.754 89 N HA -0.172 4.568 4.740 -0.000 0.000 0.248 89 N C -0.725 174.753 175.510 -0.052 0.000 1.093 89 N CA 1.158 54.182 53.050 -0.043 0.000 0.699 89 N CB -1.842 36.622 38.487 -0.037 0.000 1.016 89 N HN 0.772 nan 8.380 nan 0.000 0.552 90 T N -2.127 112.392 114.554 -0.057 0.000 2.923 90 T HA 0.665 5.015 4.350 -0.000 0.000 0.281 90 T C 0.295 174.948 174.700 -0.080 0.000 0.995 90 T CA -0.840 61.218 62.100 -0.070 0.000 0.985 90 T CB 2.650 71.478 68.868 -0.066 0.000 1.114 90 T HN 0.288 nan 8.240 nan 0.000 0.548 91 E N -0.217 119.924 120.200 -0.098 0.000 2.359 91 E HA 0.732 5.082 4.350 -0.000 0.000 0.266 91 E C -1.400 175.122 176.600 -0.130 0.000 0.920 91 E CA -1.203 55.119 56.400 -0.130 0.000 0.788 91 E CB 2.178 31.778 29.700 -0.168 0.000 1.279 91 E HN 0.678 nan 8.360 nan 0.000 0.438 92 I N 1.241 121.708 120.570 -0.171 0.000 2.608 92 I HA 0.402 4.572 4.170 -0.000 0.000 0.295 92 I C -1.694 174.311 176.117 -0.188 0.000 1.049 92 I CA -1.036 60.208 61.300 -0.094 0.000 1.063 92 I CB 1.518 39.489 38.000 -0.048 0.000 1.248 92 I HN 0.593 nan 8.210 nan 0.000 0.424 93 Y N 5.670 125.982 120.300 0.021 0.000 2.335 93 Y HA 0.653 5.202 4.550 -0.000 0.000 0.338 93 Y C -0.545 175.421 175.900 0.109 0.000 0.977 93 Y CA -0.643 57.512 58.100 0.093 0.000 1.114 93 Y CB 1.918 40.458 38.460 0.133 0.000 1.182 93 Y HN 0.146 nan 8.280 nan 0.000 0.463 94 V N 1.262 121.336 119.914 0.265 0.000 2.841 94 V HA 0.188 4.308 4.120 -0.000 0.000 0.310 94 V C 0.592 176.846 176.094 0.267 0.000 1.090 94 V CA -0.769 61.671 62.300 0.233 0.000 0.930 94 V CB 1.880 33.807 31.823 0.173 0.000 1.014 94 V HN 0.896 nan 8.190 nan 0.000 0.425 95 T N -0.551 114.160 114.554 0.262 0.000 2.881 95 T HA -0.064 4.286 4.350 -0.000 0.000 0.270 95 T C 0.481 175.253 174.700 0.120 0.000 1.068 95 T CA 1.320 63.553 62.100 0.222 0.000 1.131 95 T CB -0.262 68.783 68.868 0.296 0.000 0.871 95 T HN 0.731 nan 8.240 nan 0.000 0.479 96 H N -0.783 118.402 119.070 0.191 0.000 2.717 96 H HA 0.511 5.067 4.556 -0.000 0.000 0.366 96 H C -1.097 174.382 175.328 0.252 0.000 1.132 96 H CA -1.668 54.513 56.048 0.221 0.000 1.180 96 H CB 0.878 30.661 29.762 0.034 0.000 1.678 96 H HN 0.193 nan 8.280 nan 0.000 0.537 97 F N 5.379 125.448 119.950 0.198 0.000 2.623 97 F HA 0.071 4.598 4.527 0.000 0.000 0.383 97 F C -1.865 173.963 175.800 0.048 0.000 1.077 97 F CA -1.092 56.846 58.000 -0.104 0.000 1.268 97 F CB 0.551 39.343 39.000 -0.347 0.000 1.053 97 F HN 0.356 nan 8.300 nan 0.000 0.571 98 P HA 0.064 nan 4.420 nan 0.000 0.271 98 P C -0.285 177.039 177.300 0.040 0.000 1.216 98 P CA -0.539 62.471 63.100 -0.149 0.000 0.771 98 P CB 0.340 31.867 31.700 -0.288 0.000 0.864 99 C N 2.962 122.366 119.300 0.174 0.000 2.767 99 C HA 0.136 4.596 4.460 -0.000 0.000 0.353 99 C C 2.132 177.147 174.990 0.042 0.000 1.376 99 C CA -0.477 58.653 59.018 0.187 0.000 2.284 99 C CB -1.285 26.592 27.740 0.228 0.000 2.535 99 C HN 0.606 nan 8.230 nan 0.000 0.745 100 I N 1.490 122.049 120.570 -0.018 0.000 2.286 100 I HA -0.102 4.068 4.170 -0.000 0.000 0.248 100 I C 2.202 178.249 176.117 -0.117 0.000 1.115 100 I CA 1.875 63.091 61.300 -0.140 0.000 1.392 100 I CB -1.161 36.637 38.000 -0.337 0.000 1.065 100 I HN 0.904 nan 8.210 nan 0.000 0.418 101 N N -0.510 118.125 118.700 -0.108 0.000 2.084 101 N HA -0.186 4.554 4.740 -0.000 0.000 0.190 101 N C 2.009 177.448 175.510 -0.118 0.000 1.030 101 N CA 2.030 55.006 53.050 -0.124 0.000 0.849 101 N CB -0.406 37.975 38.487 -0.177 0.000 1.012 101 N HN 0.473 nan 8.380 nan 0.000 0.423 102 C N -0.654 118.585 119.300 -0.101 0.000 2.429 102 C HA -0.044 4.416 4.460 -0.000 0.000 0.277 102 C C 2.616 177.548 174.990 -0.095 0.000 1.262 102 C CA 1.167 60.139 59.018 -0.075 0.000 1.733 102 C CB -1.341 26.395 27.740 -0.006 0.000 2.010 102 C HN 0.540 nan 8.230 nan 0.000 0.483 103 T N 0.839 115.322 114.554 -0.119 0.000 2.684 103 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 103 T C 1.845 176.460 174.700 -0.141 0.000 1.036 103 T CA 1.465 63.471 62.100 -0.157 0.000 1.148 103 T CB -0.226 68.528 68.868 -0.190 0.000 0.863 103 T HN 0.604 nan 8.240 nan 0.000 0.436 104 K N 0.945 121.264 120.400 -0.134 0.000 2.032 104 K HA -0.020 4.300 4.320 -0.000 0.000 0.209 104 K C 2.683 179.229 176.600 -0.090 0.000 1.048 104 K CA 1.278 57.496 56.287 -0.115 0.000 0.927 104 K CB -0.316 32.130 32.500 -0.091 0.000 0.712 104 K HN 0.295 nan 8.250 nan 0.000 0.441 105 A N 1.454 124.223 122.820 -0.084 0.000 1.877 105 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 105 A C 2.164 179.708 177.584 -0.067 0.000 1.186 105 A CA 1.232 53.227 52.037 -0.070 0.000 0.620 105 A CB -0.657 18.302 19.000 -0.069 0.000 0.822 105 A HN 0.145 nan 8.150 nan 0.000 0.443 106 L N -0.603 120.575 121.223 -0.075 0.000 2.012 106 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 106 L C 2.607 179.434 176.870 -0.071 0.000 1.073 106 L CA 1.284 56.080 54.840 -0.072 0.000 0.748 106 L CB -0.606 41.401 42.059 -0.085 0.000 0.891 106 L HN 0.373 nan 8.230 nan 0.000 0.431 107 L N -0.840 120.334 121.223 -0.082 0.000 2.046 107 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 107 L C 2.656 179.490 176.870 -0.060 0.000 1.077 107 L CA 1.093 55.888 54.840 -0.074 0.000 0.747 107 L CB -0.437 41.568 42.059 -0.090 0.000 0.896 107 L HN 0.286 nan 8.230 nan 0.000 0.432 108 Q N 0.072 119.836 119.800 -0.060 0.000 2.224 108 Q HA -0.105 4.235 4.340 -0.000 0.000 0.203 108 Q C 2.062 178.037 176.000 -0.042 0.000 0.970 108 Q CA 1.563 57.337 55.803 -0.048 0.000 0.865 108 Q CB -0.099 28.611 28.738 -0.046 0.000 0.922 108 Q HN 0.456 nan 8.270 nan 0.000 0.445 109 A N -1.175 121.618 122.820 -0.045 0.000 2.167 109 A HA 0.345 4.665 4.320 -0.000 0.000 0.214 109 A C 1.460 179.020 177.584 -0.039 0.000 1.151 109 A CA 0.873 52.886 52.037 -0.041 0.000 0.735 109 A CB -0.428 18.547 19.000 -0.042 0.000 0.802 109 A HN 0.590 nan 8.150 nan 0.000 0.467 110 G N -1.606 107.168 108.800 -0.042 0.000 2.134 110 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.209 110 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.209 110 G C 0.054 174.927 174.900 -0.045 0.000 0.993 110 G CA -0.052 45.024 45.100 -0.040 0.000 0.669 110 G HN 0.726 nan 8.290 nan 0.000 0.519 111 V N 1.261 121.144 119.914 -0.051 0.000 2.521 111 V HA 0.312 4.432 4.120 -0.000 0.000 0.286 111 V C 1.268 177.328 176.094 -0.056 0.000 1.034 111 V CA 0.310 62.575 62.300 -0.058 0.000 1.045 111 V CB 1.465 33.249 31.823 -0.065 0.000 0.974 111 V HN 0.242 nan 8.190 nan 0.000 0.480 112 K N 3.271 123.636 120.400 -0.058 0.000 2.360 112 K HA 0.282 4.602 4.320 -0.000 0.000 0.196 112 K C 0.338 176.909 176.600 -0.049 0.000 1.049 112 K CA 0.181 56.439 56.287 -0.048 0.000 1.049 112 K CB 0.633 33.105 32.500 -0.046 0.000 0.881 112 K HN 0.617 nan 8.250 nan 0.000 0.542 113 K N 0.507 120.865 120.400 -0.070 0.000 2.557 113 K HA 0.399 4.719 4.320 -0.000 0.000 0.261 113 K C -1.658 174.877 176.600 -0.109 0.000 0.932 113 K CA -0.456 55.785 56.287 -0.076 0.000 0.829 113 K CB 1.590 34.031 32.500 -0.098 0.000 1.358 113 K HN -0.144 nan 8.250 nan 0.000 0.430 114 I N 2.627 123.158 120.570 -0.065 0.000 2.447 114 I HA 0.286 4.456 4.170 -0.000 0.000 0.287 114 I C -0.796 175.321 176.117 0.001 0.000 1.023 114 I CA -0.661 60.604 61.300 -0.058 0.000 1.083 114 I CB 2.358 40.336 38.000 -0.037 0.000 1.245 114 I HN 0.507 nan 8.210 nan 0.000 0.434 115 T N 5.683 120.176 114.554 -0.101 0.000 2.807 115 T HA 0.605 4.955 4.350 -0.000 0.000 0.279 115 T C -1.003 173.800 174.700 0.171 0.000 0.993 115 T CA -0.516 61.568 62.100 -0.025 0.000 0.970 115 T CB 1.023 69.731 68.868 -0.268 0.000 0.950 115 T HN 0.480 nan 8.240 nan 0.000 0.441 116 Y N 1.228 121.613 120.300 0.143 0.000 2.609 116 Y HA 0.720 5.270 4.550 -0.000 0.000 0.342 116 Y C 0.469 176.483 175.900 0.189 0.000 1.058 116 Y CA -1.244 56.960 58.100 0.173 0.000 1.055 116 Y CB 1.122 39.698 38.460 0.194 0.000 1.292 116 Y HN 0.402 nan 8.280 nan 0.000 0.476 117 N N 0.079 118.888 118.700 0.180 0.000 2.418 117 N HA 0.081 4.821 4.740 -0.000 0.000 0.199 117 N C -0.314 175.271 175.510 0.125 0.000 1.044 117 N CA 1.153 54.231 53.050 0.047 0.000 0.943 117 N CB 0.018 38.529 38.487 0.039 0.000 1.154 117 N HN 0.763 nan 8.380 nan 0.000 0.467 118 T N 1.018 115.647 114.554 0.125 0.000 2.794 118 T HA 0.494 4.844 4.350 -0.000 0.000 0.296 118 T C -0.084 174.842 174.700 0.377 0.000 0.949 118 T CA -0.309 61.861 62.100 0.116 0.000 1.101 118 T CB 1.157 69.894 68.868 -0.217 0.000 0.905 118 T HN 0.379 nan 8.240 nan 0.000 0.516 119 A N 4.046 127.070 122.820 0.340 0.000 3.077 119 A HA 0.220 4.540 4.320 -0.000 0.000 0.255 119 A C -0.123 177.557 177.584 0.160 0.000 1.728 119 A CA -0.347 51.853 52.037 0.271 0.000 1.383 119 A CB -1.003 18.112 19.000 0.192 0.000 1.097 119 A HN 0.826 nan 8.150 nan 0.000 0.634 120 Y N 1.744 122.132 120.300 0.146 0.000 2.480 120 Y HA 0.241 4.791 4.550 -0.000 0.000 0.341 120 Y C 0.982 176.941 175.900 0.098 0.000 1.031 120 Y CA -0.061 58.135 58.100 0.160 0.000 1.295 120 Y CB 0.048 38.699 38.460 0.319 0.000 1.162 120 Y HN 0.704 nan 8.280 nan 0.000 0.523 121 R N 4.890 125.149 120.500 -0.401 0.000 3.225 121 R HA -0.228 4.112 4.340 -0.000 0.000 0.245 121 R C -0.647 175.578 176.300 -0.126 0.000 0.928 121 R CA 0.672 56.575 56.100 -0.329 0.000 0.632 121 R CB -1.976 28.047 30.300 -0.462 0.000 1.038 121 R HN 0.673 nan 8.270 nan 0.000 0.461 122 I N 1.554 121.978 120.570 -0.243 0.000 2.662 122 I HA -0.073 4.097 4.170 -0.000 0.000 0.285 122 I C 1.329 177.353 176.117 -0.156 0.000 1.161 122 I CA 0.432 61.489 61.300 -0.406 0.000 1.415 122 I CB 0.143 37.708 38.000 -0.726 0.000 1.385 122 I HN 0.187 nan 8.210 nan 0.000 0.552 123 H N 9.971 129.001 119.070 -0.066 0.000 2.517 123 H HA 0.234 4.790 4.556 -0.000 0.000 0.317 123 H C -1.753 173.580 175.328 0.008 0.000 1.080 123 H CA -2.265 53.793 56.048 0.016 0.000 1.301 123 H CB 1.859 31.680 29.762 0.100 0.000 1.425 123 H HN 0.376 nan 8.280 nan 0.000 0.471 124 P HA -0.167 nan 4.420 nan 0.000 0.220 124 P C 1.446 178.911 177.300 0.274 0.000 1.148 124 P CA 0.651 63.828 63.100 0.128 0.000 0.803 124 P CB 0.035 31.768 31.700 0.055 0.000 0.782 125 F N 1.515 121.666 119.950 0.335 0.000 2.259 125 F HA 0.074 4.601 4.527 -0.000 0.000 0.298 125 F C 2.307 178.125 175.800 0.029 0.000 1.088 125 F CA 0.764 58.847 58.000 0.139 0.000 1.358 125 F CB -0.916 38.137 39.000 0.088 0.000 1.040 125 F HN -0.094 nan 8.300 nan 0.000 0.505 126 A N 0.863 123.671 122.820 -0.019 0.000 1.877 126 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 126 A C 2.253 179.755 177.584 -0.137 0.000 1.186 126 A CA 1.769 53.726 52.037 -0.132 0.000 0.620 126 A CB -0.992 18.043 19.000 0.058 0.000 0.822 126 A HN 0.333 nan 8.150 nan 0.000 0.443 127 I N -0.005 120.521 120.570 -0.073 0.000 2.163 127 I HA -0.253 3.917 4.170 -0.000 0.000 0.243 127 I C 2.464 178.521 176.117 -0.100 0.000 1.085 127 I CA 1.979 63.166 61.300 -0.187 0.000 1.347 127 I CB -1.441 36.449 38.000 -0.183 0.000 1.044 127 I HN 0.598 nan 8.210 nan 0.000 0.408 128 E N 1.262 121.424 120.200 -0.063 0.000 2.070 128 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 128 E C 2.447 178.975 176.600 -0.119 0.000 1.004 128 E CA 1.384 57.760 56.400 -0.040 0.000 0.805 128 E CB -0.045 29.684 29.700 0.048 0.000 0.744 128 E HN 0.438 nan 8.360 nan 0.000 0.451 129 L N -0.062 120.987 121.223 -0.290 0.000 2.056 129 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 129 L C 2.794 179.580 176.870 -0.141 0.000 1.078 129 L CA 1.102 55.776 54.840 -0.277 0.000 0.749 129 L CB -0.380 41.412 42.059 -0.446 0.000 0.901 129 L HN 0.287 nan 8.230 nan 0.000 0.433 130 M N -0.806 118.725 119.600 -0.115 0.000 2.108 130 M HA -0.194 4.286 4.480 -0.000 0.000 0.261 130 M C 2.290 178.625 176.300 0.058 0.000 1.066 130 M CA 2.045 57.335 55.300 -0.017 0.000 1.107 130 M CB -0.743 31.870 32.600 0.022 0.000 1.356 130 M HN 0.235 nan 8.290 nan 0.000 0.406 131 T N -0.319 114.283 114.554 0.079 0.000 2.708 131 T HA -0.226 4.123 4.350 -0.000 0.000 0.266 131 T C 1.743 176.472 174.700 0.047 0.000 1.037 131 T CA 1.493 63.656 62.100 0.105 0.000 1.146 131 T CB -0.307 68.634 68.868 0.121 0.000 0.865 131 T HN 0.455 nan 8.240 nan 0.000 0.435 132 Q N 0.523 120.331 119.800 0.014 0.000 2.124 132 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 132 Q C 1.710 177.709 176.000 -0.002 0.000 0.977 132 Q CA 1.092 56.897 55.803 0.003 0.000 0.850 132 Q CB 0.091 28.821 28.738 -0.014 0.000 0.901 132 Q HN 0.190 nan 8.270 nan 0.000 0.429 133 K N 0.580 120.973 120.400 -0.012 0.000 2.487 133 K HA -0.022 4.298 4.320 -0.000 0.000 0.192 133 K C -0.407 176.193 176.600 -0.001 0.000 1.027 133 K CA 0.438 56.716 56.287 -0.014 0.000 1.054 133 K CB 0.270 32.751 32.500 -0.032 0.000 0.824 133 K HN 0.329 nan 8.250 nan 0.000 0.510 134 E N 0.205 120.414 120.200 0.015 0.000 2.389 134 E HA -0.164 4.186 4.350 -0.000 0.000 0.243 134 E C -0.958 175.653 176.600 0.017 0.000 1.154 134 E CA 0.124 56.536 56.400 0.019 0.000 0.723 134 E CB -1.598 28.106 29.700 0.008 0.000 1.261 134 E HN -0.063 nan 8.360 nan 0.000 0.390 135 V N 1.475 121.410 119.914 0.034 0.000 2.328 135 V HA 0.114 4.234 4.120 -0.000 0.000 0.278 135 V C 0.640 176.788 176.094 0.090 0.000 1.021 135 V CA -0.301 62.020 62.300 0.035 0.000 0.838 135 V CB 1.431 33.262 31.823 0.014 0.000 0.999 135 V HN 0.162 nan 8.190 nan 0.000 0.447 136 E N 4.075 124.297 120.200 0.036 0.000 2.392 136 E HA 0.225 4.574 4.350 -0.000 0.000 0.264 136 E C -1.159 175.488 176.600 0.079 0.000 1.024 136 E CA -0.069 56.326 56.400 -0.009 0.000 0.903 136 E CB 0.683 30.347 29.700 -0.059 0.000 0.963 136 E HN 0.736 nan 8.360 nan 0.000 0.432 137 Y N -0.745 119.618 120.300 0.104 0.000 2.388 137 Y HA 0.534 5.084 4.550 -0.000 0.000 0.328 137 Y C -0.916 175.175 175.900 0.318 0.000 0.963 137 Y CA -1.249 56.973 58.100 0.204 0.000 1.240 137 Y CB 0.518 39.118 38.460 0.234 0.000 1.118 137 Y HN 0.026 nan 8.280 nan 0.000 0.484 138 V N 4.664 124.723 119.914 0.241 0.000 2.384 138 V HA 0.234 4.354 4.120 -0.000 0.000 0.287 138 V C -0.178 175.838 176.094 -0.131 0.000 1.020 138 V CA -0.761 61.573 62.300 0.057 0.000 0.850 138 V CB 1.515 33.333 31.823 -0.009 0.000 0.987 138 V HN 0.791 nan 8.190 nan 0.000 0.436 139 Q N 3.767 123.400 119.800 -0.278 0.000 2.304 139 Q HA 0.252 4.592 4.340 -0.000 0.000 0.260 139 Q C -1.273 174.622 176.000 -0.174 0.000 0.965 139 Q CA 0.066 55.496 55.803 -0.622 0.000 0.898 139 Q CB 0.690 29.195 28.738 -0.387 0.000 1.196 139 Q HN 0.868 nan 8.270 nan 0.000 0.402 140 H N 2.593 121.510 119.070 -0.255 0.000 2.966 140 H HA 0.253 4.809 4.556 -0.000 0.000 0.347 140 H C -1.238 174.069 175.328 -0.034 0.000 1.048 140 H CA -0.607 55.398 56.048 -0.073 0.000 1.295 140 H CB 0.899 30.677 29.762 0.027 0.000 1.744 140 H HN 0.543 nan 8.280 nan 0.000 0.513 141 D N 3.104 123.246 120.400 -0.431 0.000 2.443 141 D HA 0.058 4.698 4.640 -0.000 0.000 0.239 141 D C 0.197 176.385 176.300 -0.186 0.000 1.136 141 D CA -0.005 53.837 54.000 -0.262 0.000 0.879 141 D CB 1.164 41.818 40.800 -0.242 0.000 1.195 141 D HN 0.227 nan 8.370 nan 0.000 0.443 142 V N 5.102 124.991 119.914 -0.042 0.000 2.529 142 V HA 0.080 4.200 4.120 -0.000 0.000 0.292 142 V C -1.483 174.603 176.094 -0.014 0.000 1.028 142 V CA -0.947 61.363 62.300 0.016 0.000 1.074 142 V CB 0.241 32.084 31.823 0.033 0.000 0.958 142 V HN 0.505 nan 8.190 nan 0.000 0.481 143 P HA 0.180 nan 4.420 nan 0.000 0.272 143 P C -0.574 176.726 177.300 -0.001 0.000 1.230 143 P CA -0.747 62.355 63.100 0.002 0.000 0.788 143 P CB 0.666 32.384 31.700 0.030 0.000 0.949 144 R N 1.663 122.159 120.500 -0.007 0.000 2.288 144 R HA 0.369 4.709 4.340 -0.000 0.000 0.330 144 R C -1.102 175.195 176.300 -0.006 0.000 1.069 144 R CA 0.031 56.127 56.100 -0.006 0.000 0.941 144 R CB -0.797 29.498 30.300 -0.008 0.000 0.998 144 R HN 0.242 nan 8.270 nan 0.000 0.452 145 V N 5.514 125.425 119.914 -0.006 0.000 2.686 145 V HA 0.399 4.519 4.120 -0.000 0.000 0.306 145 V C -0.575 175.513 176.094 -0.010 0.000 1.065 145 V CA -0.935 61.360 62.300 -0.009 0.000 0.894 145 V CB 2.219 34.035 31.823 -0.011 0.000 1.004 145 V HN 0.684 nan 8.190 nan 0.000 0.424 146 K N 5.188 125.582 120.400 -0.011 0.000 2.307 146 K HA 0.727 5.047 4.320 -0.000 0.000 0.263 146 K C -1.274 175.318 176.600 -0.013 0.000 0.973 146 K CA -0.483 55.797 56.287 -0.012 0.000 0.846 146 K CB 1.937 34.431 32.500 -0.010 0.000 1.100 146 K HN 0.487 nan 8.250 nan 0.000 0.438 147 L N 1.710 122.924 121.223 -0.015 0.000 2.331 147 L HA 0.627 4.967 4.340 -0.000 0.000 0.275 147 L C 0.663 177.524 176.870 -0.014 0.000 1.022 147 L CA -0.463 54.368 54.840 -0.016 0.000 0.812 147 L CB 1.639 43.686 42.059 -0.019 0.000 1.257 147 L HN 0.888 nan 8.230 nan 0.000 0.435 148 G N 1.738 110.530 108.800 -0.013 0.000 2.829 148 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.628 148 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.628 148 G C -0.862 174.032 174.900 -0.011 0.000 1.412 148 G CA -0.551 44.542 45.100 -0.012 0.000 0.864 148 G HN 0.649 nan 8.290 nan 0.000 0.544 149 E N 0.000 120.194 120.200 -0.010 0.000 2.725 149 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 149 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 149 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440