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 3hei_1_P DATA FIRST_RESID 18 DATA SEQUENCE ADRHTVFWNS SNPKFRNEDY TIHVQLNDYV DIIcPHYEDH SVADAAMEQY DATA SEQUENCE ILYLVEHEEY QLcQPQSKDQ VRWQcNRPSA KHGPEKLSEK FQRFTPFTLG DATA SEQUENCE KEFKEGHSYY YISKPIHQHE DRcLRLKVTV KI 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.635 177.584 0.085 0.000 1.274 18 A CA 0.000 52.093 52.037 0.094 0.000 0.836 18 A CB 0.000 19.015 19.000 0.025 0.000 0.831 19 D N 1.148 121.557 120.400 0.015 0.000 2.283 19 D HA 0.616 5.256 4.640 0.000 0.000 0.248 19 D C 0.104 176.338 176.300 -0.109 0.000 1.072 19 D CA 0.077 54.020 54.000 -0.093 0.000 0.929 19 D CB 0.728 41.418 40.800 -0.182 0.000 1.182 19 D HN 0.373 nan 8.370 nan 0.000 0.433 20 R N 1.054 121.435 120.500 -0.199 0.000 2.664 20 R HA 0.501 4.841 4.340 0.000 0.000 0.286 20 R C -0.431 175.622 176.300 -0.412 0.000 0.967 20 R CA -0.842 55.160 56.100 -0.165 0.000 0.933 20 R CB 1.624 31.866 30.300 -0.097 0.000 1.146 20 R HN 0.487 nan 8.270 nan 0.000 0.468 21 H N 0.976 120.021 119.070 -0.042 0.000 2.505 21 H HA 0.236 4.792 4.556 0.000 0.000 0.338 21 H C -0.529 174.747 175.328 -0.087 0.000 1.057 21 H CA -0.559 55.447 56.048 -0.070 0.000 1.202 21 H CB 2.201 31.896 29.762 -0.113 0.000 1.466 21 H HN 0.437 nan 8.280 nan 0.000 0.499 22 T N 3.522 118.066 114.554 -0.016 0.000 2.767 22 T HA 0.301 4.651 4.350 0.000 0.000 0.288 22 T C 0.288 174.918 174.700 -0.116 0.000 0.963 22 T CA -0.568 61.447 62.100 -0.142 0.000 1.019 22 T CB 0.923 69.670 68.868 -0.201 0.000 0.923 22 T HN 0.209 nan 8.240 nan 0.000 0.468 23 V N 4.553 124.369 119.914 -0.162 0.000 2.407 23 V HA 0.403 4.523 4.120 0.000 0.000 0.291 23 V C -0.744 175.347 176.094 -0.005 0.000 1.018 23 V CA -0.923 61.385 62.300 0.013 0.000 0.842 23 V CB 0.943 32.807 31.823 0.068 0.000 0.996 23 V HN 0.833 nan 8.190 nan 0.000 0.426 24 F N 4.242 124.367 119.950 0.291 0.000 2.404 24 F HA 0.253 4.780 4.527 0.000 0.000 0.359 24 F C 0.387 176.414 175.800 0.379 0.000 1.134 24 F CA -0.131 58.032 58.000 0.272 0.000 1.160 24 F CB 0.674 39.778 39.000 0.174 0.000 1.186 24 F HN 0.558 nan 8.300 nan 0.000 0.526 25 W N 7.704 129.176 121.300 0.288 0.000 2.226 25 W HA 0.224 4.884 4.660 -0.000 0.000 0.379 25 W C -0.831 175.655 176.519 -0.056 0.000 0.923 25 W CA -0.516 56.892 57.345 0.106 0.000 1.524 25 W CB 0.308 29.773 29.460 0.009 0.000 1.552 25 W HN 0.696 nan 8.180 nan 0.000 0.337 26 N N 0.348 118.977 118.700 -0.118 0.000 2.745 26 N HA 0.073 4.813 4.740 0.000 0.000 0.256 26 N C 0.147 175.593 175.510 -0.106 0.000 1.268 26 N CA -0.130 52.927 53.050 0.011 0.000 0.887 26 N CB 1.025 39.620 38.487 0.181 0.000 1.575 26 N HN -0.071 nan 8.380 nan 0.000 0.496 27 S N 0.178 115.895 115.700 0.029 0.000 2.474 27 S HA -0.138 4.332 4.470 0.000 0.000 0.235 27 S C 1.058 175.687 174.600 0.048 0.000 0.997 27 S CA 1.188 59.402 58.200 0.024 0.000 0.949 27 S CB -0.836 62.459 63.200 0.159 0.000 0.766 27 S HN 0.755 nan 8.310 nan 0.000 0.517 28 S N 0.855 116.593 115.700 0.063 0.000 2.605 28 S HA 0.204 4.674 4.470 0.000 0.000 0.217 28 S C 0.411 175.039 174.600 0.046 0.000 0.958 28 S CA -0.504 57.728 58.200 0.053 0.000 0.919 28 S CB -0.637 62.593 63.200 0.049 0.000 0.780 28 S HN 0.480 nan 8.310 nan 0.000 0.507 29 N N 3.869 122.618 118.700 0.082 0.000 2.405 29 N HA 0.191 4.931 4.740 0.000 0.000 0.260 29 N C -1.513 174.044 175.510 0.079 0.000 1.152 29 N CA -1.965 51.151 53.050 0.110 0.000 0.948 29 N CB 1.174 39.825 38.487 0.274 0.000 1.111 29 N HN 0.087 nan 8.380 nan 0.000 0.485 30 P HA -0.116 nan 4.420 nan 0.000 0.225 30 P C 0.544 177.778 177.300 -0.109 0.000 1.148 30 P CA 1.027 64.109 63.100 -0.030 0.000 0.779 30 P CB 0.433 32.106 31.700 -0.044 0.000 0.780 31 K N -1.054 119.191 120.400 -0.259 0.000 2.280 31 K HA -0.052 4.268 4.320 0.000 0.000 0.202 31 K C 1.563 177.789 176.600 -0.624 0.000 1.047 31 K CA 0.985 56.895 56.287 -0.627 0.000 0.942 31 K CB -0.473 31.262 32.500 -1.275 0.000 0.739 31 K HN 0.171 nan 8.250 nan 0.000 0.457 32 F N 0.993 120.764 119.950 -0.299 0.000 2.789 32 F HA 0.041 4.568 4.527 0.000 0.000 0.300 32 F C 2.091 177.842 175.800 -0.081 0.000 1.132 32 F CA 0.166 58.080 58.000 -0.143 0.000 1.404 32 F CB 0.053 38.959 39.000 -0.158 0.000 1.114 32 F HN -0.007 nan 8.300 nan 0.000 0.584 33 R N 0.435 120.974 120.500 0.065 0.000 2.159 33 R HA -0.142 4.198 4.340 0.000 0.000 0.237 33 R C 0.527 176.853 176.300 0.043 0.000 1.131 33 R CA 1.782 57.912 56.100 0.050 0.000 0.982 33 R CB -0.465 29.846 30.300 0.018 0.000 0.868 33 R HN 0.167 nan 8.270 nan 0.000 0.453 34 N N 1.014 119.735 118.700 0.034 0.000 2.238 34 N HA 0.028 4.768 4.740 0.000 0.000 0.222 34 N C -0.736 174.809 175.510 0.057 0.000 1.133 34 N CA 0.233 53.306 53.050 0.037 0.000 0.854 34 N CB 0.673 39.174 38.487 0.024 0.000 1.041 34 N HN 0.308 nan 8.380 nan 0.000 0.510 35 E N 0.334 120.583 120.200 0.082 0.000 2.722 35 E HA -0.214 4.136 4.350 0.000 0.000 0.265 35 E C -0.727 175.945 176.600 0.121 0.000 1.081 35 E CA 1.072 57.528 56.400 0.094 0.000 0.781 35 E CB -1.219 28.506 29.700 0.041 0.000 1.372 35 E HN 0.541 nan 8.360 nan 0.000 0.423 36 D N -0.930 119.556 120.400 0.142 0.000 2.582 36 D HA -0.033 4.607 4.640 0.000 0.000 0.246 36 D C -0.093 176.332 176.300 0.208 0.000 1.334 36 D CA -0.510 53.604 54.000 0.191 0.000 0.805 36 D CB -0.608 40.274 40.800 0.137 0.000 1.087 36 D HN 0.399 nan 8.370 nan 0.000 0.499 37 Y N 1.708 121.992 120.300 -0.028 0.000 2.852 37 Y HA 0.075 4.625 4.550 0.000 0.000 0.343 37 Y C -0.530 175.351 175.900 -0.032 0.000 1.280 37 Y CA 0.581 58.589 58.100 -0.153 0.000 1.604 37 Y CB 0.290 38.450 38.460 -0.500 0.000 1.216 37 Y HN -0.090 nan 8.280 nan 0.000 0.541 38 T N 7.742 122.426 114.554 0.217 0.000 2.893 38 T HA 0.518 4.868 4.350 0.000 0.000 0.293 38 T C -0.485 174.196 174.700 -0.031 0.000 1.027 38 T CA -0.693 61.424 62.100 0.028 0.000 0.988 38 T CB 1.479 70.380 68.868 0.055 0.000 1.043 38 T HN 0.614 nan 8.240 nan 0.000 0.461 39 I N -0.036 120.444 120.570 -0.151 0.000 2.846 39 I HA 0.801 4.971 4.170 0.000 0.000 0.307 39 I C -1.026 174.998 176.117 -0.156 0.000 1.053 39 I CA -1.186 60.022 61.300 -0.153 0.000 1.050 39 I CB 2.190 40.023 38.000 -0.278 0.000 1.239 39 I HN 0.623 nan 8.210 nan 0.000 0.439 40 H N 4.128 123.036 119.070 -0.270 0.000 2.547 40 H HA 0.756 5.312 4.556 0.000 0.000 0.342 40 H C -1.318 173.778 175.328 -0.387 0.000 1.048 40 H CA -0.570 55.318 56.048 -0.268 0.000 1.204 40 H CB 1.638 31.314 29.762 -0.144 0.000 1.493 40 H HN 0.717 nan 8.280 nan 0.000 0.511 41 V N 2.179 121.585 119.914 -0.846 0.000 3.126 41 V HA 0.587 4.707 4.120 0.000 0.000 0.314 41 V C -0.487 175.240 176.094 -0.612 0.000 1.138 41 V CA -1.086 60.736 62.300 -0.797 0.000 1.034 41 V CB 1.946 33.225 31.823 -0.907 0.000 1.075 41 V HN 0.797 nan 8.190 nan 0.000 0.442 42 Q N 0.709 120.307 119.800 -0.337 0.000 2.214 42 Q HA 0.611 4.951 4.340 0.000 0.000 0.251 42 Q C -0.630 175.279 176.000 -0.152 0.000 0.936 42 Q CA -0.886 54.791 55.803 -0.210 0.000 0.894 42 Q CB 1.689 30.356 28.738 -0.118 0.000 1.252 42 Q HN 0.862 nan 8.270 nan 0.000 0.448 43 L N 3.716 124.886 121.223 -0.088 0.000 2.593 43 L HA -0.124 4.216 4.340 0.000 0.000 0.287 43 L C -0.048 176.773 176.870 -0.081 0.000 1.243 43 L CA 1.272 56.079 54.840 -0.055 0.000 0.890 43 L CB -0.054 41.985 42.059 -0.033 0.000 1.134 43 L HN 0.895 nan 8.230 nan 0.000 0.502 44 N N 0.848 119.485 118.700 -0.105 0.000 2.936 44 N HA -0.206 4.534 4.740 0.000 0.000 0.236 44 N C -0.247 175.090 175.510 -0.288 0.000 0.930 44 N CA 1.170 54.105 53.050 -0.191 0.000 0.966 44 N CB -1.328 37.082 38.487 -0.129 0.000 1.090 44 N HN 0.655 nan 8.380 nan 0.000 0.592 45 D N -0.247 120.041 120.400 -0.186 0.000 2.371 45 D HA 0.282 4.922 4.640 0.000 0.000 0.242 45 D C 0.445 176.612 176.300 -0.222 0.000 1.218 45 D CA 0.362 54.292 54.000 -0.117 0.000 0.945 45 D CB 0.274 41.083 40.800 0.015 0.000 1.137 45 D HN 0.069 nan 8.370 nan 0.000 0.464 46 Y N -0.846 119.488 120.300 0.057 0.000 2.446 46 Y HA 0.458 5.008 4.550 -0.000 0.000 0.338 46 Y C 0.098 176.058 175.900 0.099 0.000 1.055 46 Y CA -1.120 57.024 58.100 0.074 0.000 1.101 46 Y CB 1.564 40.021 38.460 -0.005 0.000 1.221 46 Y HN -0.030 nan 8.280 nan 0.000 0.460 47 V N 3.442 123.518 119.914 0.270 0.000 2.448 47 V HA 0.455 4.575 4.120 0.000 0.000 0.295 47 V C -1.269 174.857 176.094 0.054 0.000 1.025 47 V CA -0.554 61.829 62.300 0.137 0.000 0.859 47 V CB 1.193 33.066 31.823 0.083 0.000 0.988 47 V HN 0.757 nan 8.190 nan 0.000 0.431 48 D N 7.264 127.654 120.400 -0.016 0.000 2.373 48 D HA 0.414 5.054 4.640 0.000 0.000 0.227 48 D C -0.146 176.081 176.300 -0.122 0.000 1.091 48 D CA 0.154 54.099 54.000 -0.092 0.000 0.840 48 D CB 1.798 42.523 40.800 -0.125 0.000 1.060 48 D HN 0.484 nan 8.370 nan 0.000 0.502 49 I N 3.616 124.113 120.570 -0.122 0.000 2.304 49 I HA 0.186 4.356 4.170 0.000 0.000 0.291 49 I C 0.081 176.169 176.117 -0.048 0.000 1.018 49 I CA -0.596 60.667 61.300 -0.062 0.000 1.260 49 I CB 0.972 38.903 38.000 -0.115 0.000 1.390 49 I HN 0.082 nan 8.210 nan 0.000 0.475 50 I N 5.779 126.330 120.570 -0.033 0.000 2.321 50 I HA 0.230 4.400 4.170 0.000 0.000 0.291 50 I C 0.395 176.614 176.117 0.170 0.000 0.998 50 I CA -0.383 60.908 61.300 -0.013 0.000 1.227 50 I CB 0.960 38.846 38.000 -0.190 0.000 1.368 50 I HN 0.550 nan 8.210 nan 0.000 0.466 51 c N 7.701 126.404 118.600 0.172 0.000 2.656 51 c HA 0.245 4.815 4.570 0.000 0.000 0.391 51 c C -1.733 172.516 174.090 0.265 0.000 1.300 51 c CA -0.519 55.959 56.329 0.249 0.000 2.302 51 c CB 0.041 42.689 42.510 0.230 0.000 2.655 51 c HN 0.546 nan 8.230 nan 0.000 0.656 52 P HA 0.128 nan 4.420 nan 0.000 0.264 52 P C -0.878 176.470 177.300 0.081 0.000 1.183 52 P CA 0.849 64.046 63.100 0.162 0.000 0.763 52 P CB 0.202 32.070 31.700 0.279 0.000 0.807 53 H N 1.456 120.299 119.070 -0.378 0.000 3.029 53 H HA 0.528 5.084 4.556 0.000 0.000 0.358 53 H C -1.655 173.330 175.328 -0.572 0.000 1.129 53 H CA -0.525 55.361 56.048 -0.271 0.000 1.230 53 H CB 0.715 30.422 29.762 -0.092 0.000 1.827 53 H HN 0.255 nan 8.280 nan 0.000 0.530 54 Y N 1.860 121.815 120.300 -0.574 0.000 2.391 54 Y HA 0.226 4.776 4.550 0.000 0.000 0.341 54 Y C 0.274 175.936 175.900 -0.396 0.000 0.965 54 Y CA -0.977 56.926 58.100 -0.328 0.000 1.067 54 Y CB 1.633 39.984 38.460 -0.182 0.000 1.199 54 Y HN 0.604 nan 8.280 nan 0.000 0.450 55 E N 3.287 123.444 120.200 -0.071 0.000 2.452 55 E HA -0.086 4.264 4.350 0.000 0.000 0.261 55 E C 0.262 176.886 176.600 0.040 0.000 0.987 55 E CA -0.056 56.337 56.400 -0.012 0.000 0.926 55 E CB 0.653 30.368 29.700 0.024 0.000 0.934 55 E HN 0.775 nan 8.360 nan 0.000 0.452 56 D N 3.460 123.883 120.400 0.038 0.000 2.417 56 D HA -0.162 4.478 4.640 0.000 0.000 0.240 56 D C -0.244 176.228 176.300 0.287 0.000 1.062 56 D CA 1.012 55.070 54.000 0.096 0.000 0.959 56 D CB -0.133 40.704 40.800 0.062 0.000 0.877 56 D HN 0.258 nan 8.370 nan 0.000 0.528 57 H N -1.732 117.337 119.070 -0.003 0.000 3.046 57 H HA 0.358 4.914 4.556 0.000 0.000 0.361 57 H C 0.518 175.847 175.328 0.001 0.000 1.235 57 H CA -0.133 55.912 56.048 -0.006 0.000 1.146 57 H CB 1.938 31.700 29.762 -0.001 0.000 1.859 57 H HN -0.060 nan 8.280 nan 0.000 0.548 58 S N -0.339 115.387 115.700 0.043 0.000 1.975 58 S HA -0.139 4.331 4.470 0.000 0.000 0.250 58 S C -0.577 174.023 174.600 0.001 0.000 1.199 58 S CA 0.486 58.701 58.200 0.025 0.000 1.263 58 S CB -1.629 61.607 63.200 0.060 0.000 1.561 58 S HN 0.362 nan 8.310 nan 0.000 0.589 59 V N 2.880 122.780 119.914 -0.022 0.000 2.495 59 V HA 0.859 4.979 4.120 0.000 0.000 0.298 59 V C 0.910 176.924 176.094 -0.134 0.000 1.031 59 V CA -0.392 61.862 62.300 -0.077 0.000 0.871 59 V CB 1.367 33.121 31.823 -0.115 0.000 0.988 59 V HN 0.999 nan 8.190 nan 0.000 0.432 60 A N 2.955 125.703 122.820 -0.119 0.000 2.520 60 A HA 0.139 4.459 4.320 0.000 0.000 0.235 60 A C 1.146 178.630 177.584 -0.167 0.000 1.065 60 A CA 0.010 51.976 52.037 -0.118 0.000 0.764 60 A CB -0.067 18.887 19.000 -0.078 0.000 1.002 60 A HN 0.924 nan 8.150 nan 0.000 0.502 61 D N 1.610 121.927 120.400 -0.138 0.000 2.133 61 D HA -0.153 4.487 4.640 0.000 0.000 0.195 61 D C 2.117 178.324 176.300 -0.154 0.000 0.997 61 D CA 2.225 56.137 54.000 -0.147 0.000 0.840 61 D CB -0.237 40.508 40.800 -0.092 0.000 0.947 61 D HN 0.675 nan 8.370 nan 0.000 0.452 62 A N 0.129 122.888 122.820 -0.101 0.000 2.121 62 A HA 0.101 4.421 4.320 0.000 0.000 0.218 62 A C 2.127 179.662 177.584 -0.082 0.000 1.154 62 A CA 1.640 53.640 52.037 -0.062 0.000 0.679 62 A CB -0.305 18.690 19.000 -0.008 0.000 0.795 62 A HN 0.227 nan 8.150 nan 0.000 0.458 63 A N -0.860 121.871 122.820 -0.148 0.000 2.132 63 A HA 0.345 4.665 4.320 0.000 0.000 0.213 63 A C 1.125 178.472 177.584 -0.395 0.000 1.154 63 A CA -0.066 51.869 52.037 -0.170 0.000 0.753 63 A CB -0.351 18.584 19.000 -0.108 0.000 0.826 63 A HN 0.505 nan 8.150 nan 0.000 0.469 64 M N 1.816 121.096 119.600 -0.534 0.000 2.269 64 M HA 0.054 4.534 4.480 0.000 0.000 0.350 64 M C -0.356 175.606 176.300 -0.564 0.000 1.429 64 M CA 0.518 55.352 55.300 -0.778 0.000 1.063 64 M CB 0.157 32.304 32.600 -0.755 0.000 1.841 64 M HN 0.289 nan 8.290 nan 0.000 0.455 65 E N 3.322 123.241 120.200 -0.468 0.000 2.360 65 E HA 0.145 4.495 4.350 0.000 0.000 0.269 65 E C -0.653 175.706 176.600 -0.402 0.000 1.022 65 E CA 0.115 55.992 56.400 -0.872 0.000 0.887 65 E CB 0.804 30.306 29.700 -0.329 0.000 0.990 65 E HN 0.539 nan 8.360 nan 0.000 0.426 66 Q N 2.024 121.542 119.800 -0.470 0.000 2.315 66 Q HA 0.385 4.725 4.340 0.000 0.000 0.273 66 Q C -1.572 174.222 176.000 -0.344 0.000 1.053 66 Q CA -0.692 55.000 55.803 -0.185 0.000 0.817 66 Q CB 1.835 30.537 28.738 -0.060 0.000 1.326 66 Q HN 0.466 nan 8.270 nan 0.000 0.423 67 Y N 0.580 120.963 120.300 0.138 0.000 2.512 67 Y HA 0.524 5.074 4.550 0.000 0.000 0.348 67 Y C -0.299 175.607 175.900 0.010 0.000 0.990 67 Y CA -0.838 57.328 58.100 0.111 0.000 1.033 67 Y CB 1.567 40.089 38.460 0.103 0.000 1.259 67 Y HN 0.456 nan 8.280 nan 0.000 0.461 68 I N 4.087 124.765 120.570 0.180 0.000 2.331 68 I HA 0.292 4.462 4.170 0.000 0.000 0.292 68 I C -0.750 175.324 176.117 -0.071 0.000 0.998 68 I CA -0.327 60.955 61.300 -0.031 0.000 1.267 68 I CB 0.621 38.578 38.000 -0.072 0.000 1.386 68 I HN 0.296 nan 8.210 nan 0.000 0.476 69 L N 7.072 128.164 121.223 -0.219 0.000 2.295 69 L HA 0.480 4.820 4.340 0.000 0.000 0.285 69 L C -1.047 175.702 176.870 -0.202 0.000 1.035 69 L CA -0.678 54.050 54.840 -0.187 0.000 0.806 69 L CB 0.807 42.733 42.059 -0.222 0.000 1.214 69 L HN 0.438 nan 8.230 nan 0.000 0.426 70 Y N 2.592 122.978 120.300 0.143 0.000 2.485 70 Y HA 0.508 5.058 4.550 0.000 0.000 0.345 70 Y C -0.395 175.640 175.900 0.225 0.000 0.998 70 Y CA -0.932 57.275 58.100 0.177 0.000 1.059 70 Y CB 2.078 40.630 38.460 0.154 0.000 1.234 70 Y HN 0.314 nan 8.280 nan 0.000 0.461 71 L N 4.951 126.351 121.223 0.295 0.000 2.276 71 L HA 0.782 5.122 4.340 0.000 0.000 0.286 71 L C -0.745 176.209 176.870 0.140 0.000 1.024 71 L CA -0.646 54.241 54.840 0.078 0.000 0.826 71 L CB 0.419 42.477 42.059 -0.002 0.000 1.211 71 L HN 0.501 nan 8.230 nan 0.000 0.422 72 V N 1.624 121.640 119.914 0.170 0.000 3.141 72 V HA 0.741 4.861 4.120 0.000 0.000 0.312 72 V C -0.160 176.070 176.094 0.226 0.000 1.157 72 V CA -0.864 61.548 62.300 0.188 0.000 1.041 72 V CB 1.777 33.711 31.823 0.185 0.000 1.071 72 V HN 0.644 nan 8.190 nan 0.000 0.441 73 E N 0.247 120.543 120.200 0.160 0.000 2.351 73 E HA 0.206 4.556 4.350 0.000 0.000 0.255 73 E C 1.053 177.678 176.600 0.041 0.000 1.188 73 E CA -0.190 56.307 56.400 0.163 0.000 0.940 73 E CB 0.353 30.115 29.700 0.103 0.000 1.094 73 E HN 0.961 nan 8.360 nan 0.000 0.474 74 H N 1.118 120.089 119.070 -0.166 0.000 2.387 74 H HA -0.153 4.403 4.556 0.000 0.000 0.299 74 H C 0.953 176.161 175.328 -0.200 0.000 1.099 74 H CA 2.169 57.902 56.048 -0.525 0.000 1.315 74 H CB 0.609 30.137 29.762 -0.390 0.000 1.380 74 H HN 0.384 nan 8.280 nan 0.000 0.513 75 E N 0.872 120.971 120.200 -0.168 0.000 2.077 75 E HA -0.152 4.198 4.350 0.000 0.000 0.193 75 E C 2.185 178.692 176.600 -0.156 0.000 0.989 75 E CA 1.318 57.611 56.400 -0.178 0.000 0.800 75 E CB -0.210 29.456 29.700 -0.057 0.000 0.746 75 E HN 0.556 nan 8.360 nan 0.000 0.452 76 E N -0.095 120.056 120.200 -0.082 0.000 2.077 76 E HA -0.176 4.175 4.350 0.000 0.000 0.193 76 E C 1.794 178.376 176.600 -0.029 0.000 0.989 76 E CA 1.020 57.394 56.400 -0.044 0.000 0.800 76 E CB -0.374 29.327 29.700 0.001 0.000 0.746 76 E HN 0.415 nan 8.360 nan 0.000 0.452 77 Y N 1.657 121.849 120.300 -0.180 0.000 2.097 77 Y HA -0.324 4.226 4.550 0.000 0.000 0.282 77 Y C 2.138 177.918 175.900 -0.201 0.000 1.152 77 Y CA 1.842 59.844 58.100 -0.163 0.000 1.136 77 Y CB -0.026 38.246 38.460 -0.313 0.000 0.975 77 Y HN -0.004 nan 8.280 nan 0.000 0.498 78 Q N 0.256 119.894 119.800 -0.270 0.000 2.096 78 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 78 Q C 2.352 178.230 176.000 -0.202 0.000 0.982 78 Q CA 1.913 57.543 55.803 -0.288 0.000 0.850 78 Q CB -0.472 28.078 28.738 -0.314 0.000 0.901 78 Q HN 0.584 nan 8.270 nan 0.000 0.422 79 L N -0.503 120.627 121.223 -0.154 0.000 2.478 79 L HA -0.018 4.322 4.340 0.000 0.000 0.223 79 L C 1.330 178.146 176.870 -0.090 0.000 1.140 79 L CA -0.170 54.609 54.840 -0.102 0.000 0.842 79 L CB -0.169 41.843 42.059 -0.079 0.000 0.953 79 L HN 0.308 nan 8.230 nan 0.000 0.452 80 c N 1.484 120.018 118.600 -0.111 0.000 4.114 80 c HA -0.222 4.348 4.570 0.000 0.000 0.300 80 c C 0.596 174.662 174.090 -0.042 0.000 1.423 80 c CA 0.497 56.788 56.329 -0.063 0.000 2.034 80 c CB -2.063 40.419 42.510 -0.048 0.000 1.299 80 c HN 0.673 nan 8.230 nan 0.000 0.727 81 Q N 1.049 120.808 119.800 -0.069 0.000 2.289 81 Q HA 0.627 4.967 4.340 0.000 0.000 0.270 81 Q C -2.529 173.381 176.000 -0.150 0.000 1.038 81 Q CA -1.232 54.509 55.803 -0.103 0.000 0.812 81 Q CB 2.376 31.071 28.738 -0.072 0.000 1.300 81 Q HN 0.365 nan 8.270 nan 0.000 0.427 82 P HA 0.016 nan 4.420 nan 0.000 0.272 82 P C -0.494 176.723 177.300 -0.137 0.000 1.223 82 P CA -0.011 62.912 63.100 -0.296 0.000 0.784 82 P CB 1.065 32.327 31.700 -0.731 0.000 0.923 83 Q N 0.645 120.408 119.800 -0.062 0.000 2.389 83 Q HA 0.045 4.385 4.340 0.000 0.000 0.204 83 Q C 0.031 176.030 176.000 -0.002 0.000 0.944 83 Q CA 0.560 56.350 55.803 -0.022 0.000 0.908 83 Q CB 0.307 29.045 28.738 0.000 0.000 1.002 83 Q HN 0.565 nan 8.270 nan 0.000 0.493 84 S N -1.533 114.177 115.700 0.016 0.000 2.614 84 S HA 0.132 4.602 4.470 0.000 0.000 0.280 84 S C -0.308 174.365 174.600 0.121 0.000 1.111 84 S CA -0.708 57.524 58.200 0.054 0.000 0.847 84 S CB 1.145 64.375 63.200 0.049 0.000 1.079 84 S HN 0.203 nan 8.310 nan 0.000 0.452 85 K N 0.812 121.287 120.400 0.126 0.000 2.286 85 K HA -0.129 4.191 4.320 0.000 0.000 0.203 85 K C 0.580 177.267 176.600 0.144 0.000 1.045 85 K CA 1.989 58.374 56.287 0.164 0.000 0.935 85 K CB -0.249 32.312 32.500 0.102 0.000 0.737 85 K HN 0.603 nan 8.250 nan 0.000 0.460 86 D N 0.507 120.973 120.400 0.109 0.000 2.351 86 D HA -0.135 4.505 4.640 0.000 0.000 0.216 86 D C 1.221 177.595 176.300 0.122 0.000 0.968 86 D CA 0.989 55.042 54.000 0.089 0.000 0.899 86 D CB 0.151 40.986 40.800 0.059 0.000 0.907 86 D HN 0.435 nan 8.370 nan 0.000 0.514 87 Q N -0.035 119.881 119.800 0.193 0.000 2.392 87 Q HA 0.084 4.424 4.340 0.000 0.000 0.203 87 Q C 0.328 176.504 176.000 0.293 0.000 0.917 87 Q CA -0.129 55.822 55.803 0.248 0.000 0.939 87 Q CB 1.026 29.927 28.738 0.272 0.000 1.063 87 Q HN 0.044 nan 8.270 nan 0.000 0.516 88 V N 2.003 122.036 119.914 0.198 0.000 2.681 88 V HA -0.165 3.955 4.120 0.000 0.000 0.306 88 V C 1.164 177.266 176.094 0.012 0.000 1.077 88 V CA 0.922 63.154 62.300 -0.113 0.000 1.224 88 V CB 0.608 32.329 31.823 -0.170 0.000 0.879 88 V HN 0.274 nan 8.190 nan 0.000 0.494 89 R N 3.048 123.554 120.500 0.010 0.000 2.191 89 R HA 0.238 4.578 4.340 0.000 0.000 0.196 89 R C -0.060 176.430 176.300 0.317 0.000 0.991 89 R CA 0.510 56.714 56.100 0.174 0.000 1.075 89 R CB 0.531 30.976 30.300 0.241 0.000 1.040 89 R HN 0.765 nan 8.270 nan 0.000 0.526 90 W N -0.360 120.881 121.300 -0.098 0.000 3.079 90 W HA 0.236 4.896 4.660 0.000 0.000 0.329 90 W C -1.740 174.709 176.519 -0.117 0.000 1.181 90 W CA -0.565 56.730 57.345 -0.085 0.000 1.160 90 W CB 0.861 30.281 29.460 -0.068 0.000 1.423 90 W HN -0.115 nan 8.180 nan 0.000 0.566 91 Q N 2.003 121.571 119.800 -0.387 0.000 2.321 91 Q HA 0.320 4.660 4.340 0.000 0.000 0.270 91 Q C -0.749 175.214 176.000 -0.061 0.000 1.032 91 Q CA -0.438 55.238 55.803 -0.211 0.000 0.784 91 Q CB 2.468 31.049 28.738 -0.262 0.000 1.264 91 Q HN 0.306 nan 8.270 nan 0.000 0.448 92 c N 3.572 122.221 118.600 0.081 0.000 2.518 92 c HA 0.108 4.678 4.570 0.000 0.000 0.456 92 c C 0.789 174.943 174.090 0.106 0.000 1.016 92 c CA -0.522 55.905 56.329 0.163 0.000 1.210 92 c CB -2.085 40.575 42.510 0.251 0.000 1.542 92 c HN 0.681 nan 8.230 nan 0.000 0.545 93 N N 0.518 119.253 118.700 0.058 0.000 2.338 93 N HA 0.083 4.823 4.740 0.000 0.000 0.251 93 N C -0.043 175.503 175.510 0.059 0.000 1.199 93 N CA -0.270 52.797 53.050 0.028 0.000 0.879 93 N CB -0.058 38.409 38.487 -0.034 0.000 1.159 93 N HN 0.509 nan 8.380 nan 0.000 0.514 94 R N 0.704 121.274 120.500 0.117 0.000 2.674 94 R HA 0.272 4.612 4.340 0.000 0.000 0.270 94 R C -1.989 174.430 176.300 0.199 0.000 1.492 94 R CA -1.038 55.148 56.100 0.144 0.000 1.624 94 R CB 1.280 31.684 30.300 0.173 0.000 1.307 94 R HN 0.095 nan 8.270 nan 0.000 0.683 95 P HA -0.096 nan 4.420 nan 0.000 0.223 95 P C 0.342 177.759 177.300 0.195 0.000 1.151 95 P CA 1.040 64.294 63.100 0.257 0.000 0.787 95 P CB 0.427 32.250 31.700 0.205 0.000 0.788 96 S N -1.797 113.971 115.700 0.113 0.000 2.661 96 S HA 0.574 5.044 4.470 0.000 0.000 0.245 96 S C 0.629 175.304 174.600 0.124 0.000 1.117 96 S CA -0.774 57.437 58.200 0.020 0.000 1.091 96 S CB -0.298 62.898 63.200 -0.006 0.000 0.887 96 S HN 0.174 nan 8.310 nan 0.000 0.491 97 A N 2.005 124.976 122.820 0.253 0.000 2.531 97 A HA 0.303 4.623 4.320 0.000 0.000 0.236 97 A C 1.183 178.914 177.584 0.244 0.000 1.062 97 A CA -0.207 51.975 52.037 0.242 0.000 0.760 97 A CB 0.221 19.370 19.000 0.248 0.000 0.995 97 A HN 0.597 nan 8.150 nan 0.000 0.501 98 K N 0.929 121.439 120.400 0.182 0.000 2.103 98 K HA -0.131 4.189 4.320 0.000 0.000 0.204 98 K C 1.726 178.393 176.600 0.112 0.000 1.052 98 K CA 1.527 57.898 56.287 0.140 0.000 0.945 98 K CB -0.212 32.355 32.500 0.111 0.000 0.722 98 K HN 0.966 nan 8.250 nan 0.000 0.443 99 H N -0.006 119.103 119.070 0.066 0.000 2.491 99 H HA 0.055 4.611 4.556 0.000 0.000 0.290 99 H C 0.696 176.006 175.328 -0.031 0.000 1.050 99 H CA 1.282 57.342 56.048 0.019 0.000 1.309 99 H CB 0.114 29.880 29.762 0.008 0.000 1.392 99 H HN 0.193 nan 8.280 nan 0.000 0.554 100 G N 0.348 108.693 108.800 -0.758 0.000 2.359 100 G HA2 0.032 3.992 3.960 0.000 0.000 0.303 100 G HA3 0.032 3.992 3.960 0.000 0.000 0.303 100 G C -3.183 170.954 174.900 -1.272 0.000 1.293 100 G CA -0.683 43.907 45.100 -0.850 0.000 0.964 100 G HN 0.161 nan 8.290 nan 0.000 0.531 101 P HA 0.368 nan 4.420 nan 0.000 0.268 101 P C -0.086 177.102 177.300 -0.186 0.000 1.205 101 P CA 0.003 62.761 63.100 -0.571 0.000 0.771 101 P CB 0.862 32.426 31.700 -0.225 0.000 0.858 102 E N 2.308 122.536 120.200 0.046 0.000 2.415 102 E HA 0.097 4.447 4.350 0.000 0.000 0.262 102 E C -0.372 176.302 176.600 0.124 0.000 1.038 102 E CA 0.538 57.056 56.400 0.197 0.000 0.921 102 E CB 0.225 30.088 29.700 0.272 0.000 0.950 102 E HN 0.223 nan 8.360 nan 0.000 0.438 103 K N 3.656 124.103 120.400 0.078 0.000 2.535 103 K HA 0.402 4.722 4.320 0.000 0.000 0.251 103 K C -1.876 174.562 176.600 -0.269 0.000 0.942 103 K CA -0.875 55.373 56.287 -0.064 0.000 0.798 103 K CB 0.869 33.323 32.500 -0.077 0.000 1.267 103 K HN 0.450 nan 8.250 nan 0.000 0.434 104 L N 3.055 124.095 121.223 -0.306 0.000 2.265 104 L HA 0.457 4.797 4.340 0.000 0.000 0.289 104 L C -1.223 175.476 176.870 -0.285 0.000 1.033 104 L CA 0.225 54.781 54.840 -0.474 0.000 0.814 104 L CB 1.602 43.438 42.059 -0.372 0.000 1.203 104 L HN 0.538 nan 8.230 nan 0.000 0.423 105 S N 3.795 119.329 115.700 -0.276 0.000 2.474 105 S HA 0.359 4.829 4.470 0.000 0.000 0.320 105 S C -0.453 174.120 174.600 -0.046 0.000 1.067 105 S CA -0.445 57.682 58.200 -0.122 0.000 1.127 105 S CB 0.721 63.845 63.200 -0.127 0.000 0.971 105 S HN 0.609 nan 8.310 nan 0.000 0.472 106 E N 2.811 123.019 120.200 0.013 0.000 2.174 106 E HA 0.261 4.611 4.350 0.000 0.000 0.282 106 E C -0.408 176.203 176.600 0.018 0.000 0.992 106 E CA -0.528 55.865 56.400 -0.012 0.000 0.803 106 E CB 0.638 30.323 29.700 -0.026 0.000 1.090 106 E HN 0.396 nan 8.360 nan 0.000 0.396 107 K N 4.393 124.748 120.400 -0.076 0.000 2.227 107 K HA 0.200 4.520 4.320 0.000 0.000 0.280 107 K C -0.914 175.471 176.600 -0.358 0.000 1.041 107 K CA -0.512 55.603 56.287 -0.286 0.000 0.905 107 K CB 0.422 32.736 32.500 -0.311 0.000 1.068 107 K HN 0.444 nan 8.250 nan 0.000 0.470 108 F N 5.101 124.749 119.950 -0.504 0.000 2.640 108 F HA 0.078 4.605 4.527 -0.000 0.000 0.354 108 F C 0.488 176.158 175.800 -0.218 0.000 1.213 108 F CA -0.096 57.547 58.000 -0.594 0.000 1.314 108 F CB 0.111 38.694 39.000 -0.694 0.000 1.679 108 F HN 0.480 nan 8.300 nan 0.000 0.622 109 Q N -0.437 119.370 119.800 0.013 0.000 2.222 109 Q HA 0.416 4.756 4.340 0.000 0.000 0.252 109 Q C 1.109 177.086 176.000 -0.038 0.000 0.926 109 Q CA -0.948 54.839 55.803 -0.026 0.000 0.899 109 Q CB 1.591 30.305 28.738 -0.039 0.000 1.250 109 Q HN 0.253 nan 8.270 nan 0.000 0.441 110 R N 1.135 121.527 120.500 -0.180 0.000 2.092 110 R HA 0.094 4.434 4.340 0.000 0.000 0.231 110 R C -0.588 175.379 176.300 -0.554 0.000 1.119 110 R CA 1.410 57.243 56.100 -0.445 0.000 0.970 110 R CB 0.210 30.079 30.300 -0.719 0.000 0.864 110 R HN 0.608 nan 8.270 nan 0.000 0.440 111 F N -1.473 118.464 119.950 -0.022 0.000 2.551 111 F HA 0.455 4.982 4.527 0.000 0.000 0.316 111 F C -0.027 175.759 175.800 -0.023 0.000 1.089 111 F CA -0.971 57.011 58.000 -0.030 0.000 0.915 111 F CB 2.036 41.026 39.000 -0.018 0.000 1.186 111 F HN -0.268 nan 8.300 nan 0.000 0.456 112 T N 2.961 117.628 114.554 0.188 0.000 2.893 112 T HA 0.513 4.863 4.350 0.000 0.000 0.291 112 T C -1.908 172.858 174.700 0.110 0.000 1.028 112 T CA -1.813 60.360 62.100 0.120 0.000 0.995 112 T CB 1.656 70.576 68.868 0.088 0.000 1.051 112 T HN 0.481 nan 8.240 nan 0.000 0.470 113 P HA 0.221 nan 4.420 nan 0.000 0.249 113 P C -0.396 177.004 177.300 0.167 0.000 1.229 113 P CA -0.019 63.144 63.100 0.104 0.000 0.788 113 P CB -0.016 31.743 31.700 0.098 0.000 1.072 114 F N 2.584 122.533 119.950 -0.002 0.000 2.382 114 F HA 0.301 4.828 4.527 -0.000 0.000 0.361 114 F C 0.393 176.187 175.800 -0.010 0.000 1.109 114 F CA -0.908 57.091 58.000 -0.002 0.000 1.031 114 F CB 0.889 39.891 39.000 0.004 0.000 1.234 114 F HN -0.281 nan 8.300 nan 0.000 0.445 115 T N 3.955 118.307 114.554 -0.338 0.000 2.930 115 T HA 0.430 4.780 4.350 0.000 0.000 0.306 115 T C 0.851 175.202 174.700 -0.581 0.000 1.045 115 T CA 0.012 61.920 62.100 -0.321 0.000 1.134 115 T CB 1.014 69.726 68.868 -0.259 0.000 0.961 115 T HN 0.881 nan 8.240 nan 0.000 0.545 116 L N -0.485 120.567 121.223 -0.284 0.000 2.299 116 L HA -0.102 4.238 4.340 0.000 0.000 0.474 116 L C 1.172 178.087 176.870 0.075 0.000 0.727 116 L CA 0.792 55.537 54.840 -0.159 0.000 2.891 116 L CB -2.119 39.772 42.059 -0.281 0.000 0.888 116 L HN 0.954 nan 8.230 nan 0.000 0.680 117 G N 0.708 109.600 108.800 0.154 0.000 2.528 117 G HA2 0.469 4.429 3.960 0.000 0.000 0.289 117 G HA3 0.469 4.429 3.960 0.000 0.000 0.289 117 G C -0.587 174.282 174.900 -0.051 0.000 1.192 117 G CA -0.003 45.180 45.100 0.139 0.000 0.921 117 G HN 0.010 nan 8.290 nan 0.000 0.512 118 K N -0.123 120.174 120.400 -0.171 0.000 2.138 118 K HA 0.384 4.704 4.320 0.000 0.000 0.263 118 K C -0.136 176.043 176.600 -0.701 0.000 0.965 118 K CA -0.337 55.653 56.287 -0.496 0.000 0.868 118 K CB 1.192 33.245 32.500 -0.746 0.000 1.083 118 K HN 0.481 nan 8.250 nan 0.000 0.443 119 E N 2.783 122.579 120.200 -0.673 0.000 2.231 119 E HA 0.346 4.696 4.350 0.000 0.000 0.277 119 E C -0.981 175.114 176.600 -0.842 0.000 0.999 119 E CA -0.586 55.490 56.400 -0.540 0.000 0.827 119 E CB 1.004 30.563 29.700 -0.236 0.000 1.101 119 E HN 0.372 nan 8.360 nan 0.000 0.393 120 F N 1.298 121.045 119.950 -0.339 0.000 2.551 120 F HA 0.454 4.981 4.527 -0.000 0.000 0.316 120 F C 0.106 175.809 175.800 -0.161 0.000 1.089 120 F CA -0.947 56.804 58.000 -0.414 0.000 0.915 120 F CB 1.845 40.541 39.000 -0.506 0.000 1.186 120 F HN 0.047 nan 8.300 nan 0.000 0.456 121 K N 1.658 122.198 120.400 0.233 0.000 2.422 121 K HA 0.331 4.651 4.320 0.000 0.000 0.251 121 K C -1.116 175.650 176.600 0.275 0.000 0.933 121 K CA -1.040 55.317 56.287 0.116 0.000 0.798 121 K CB 2.485 34.904 32.500 -0.136 0.000 1.238 121 K HN 0.615 nan 8.250 nan 0.000 0.428 122 E N 0.272 120.577 120.200 0.176 0.000 2.465 122 E HA 0.028 4.378 4.350 0.000 0.000 0.260 122 E C 0.796 177.533 176.600 0.229 0.000 0.980 122 E CA 0.786 57.282 56.400 0.160 0.000 0.927 122 E CB 0.200 29.949 29.700 0.083 0.000 0.934 122 E HN 0.880 nan 8.360 nan 0.000 0.459 123 G N 2.622 111.511 108.800 0.149 0.000 2.148 123 G HA2 -0.252 3.708 3.960 0.000 0.000 0.254 123 G HA3 -0.252 3.708 3.960 0.000 0.000 0.254 123 G C -0.084 174.756 174.900 -0.099 0.000 0.981 123 G CA -0.031 45.087 45.100 0.031 0.000 0.670 123 G HN 0.704 nan 8.290 nan 0.000 0.528 124 H N -0.450 118.645 119.070 0.042 0.000 2.710 124 H HA 0.697 5.253 4.556 0.000 0.000 0.361 124 H C -0.546 174.670 175.328 -0.187 0.000 1.175 124 H CA -0.154 55.848 56.048 -0.076 0.000 1.206 124 H CB 2.095 31.807 29.762 -0.083 0.000 1.750 124 H HN 0.166 nan 8.280 nan 0.000 0.553 125 S N 0.422 115.902 115.700 -0.367 0.000 2.566 125 S HA 0.545 5.015 4.470 0.000 0.000 0.298 125 S C -1.360 172.617 174.600 -1.038 0.000 1.083 125 S CA -0.611 57.289 58.200 -0.501 0.000 0.978 125 S CB 1.185 64.157 63.200 -0.379 0.000 1.073 125 S HN 0.372 nan 8.310 nan 0.000 0.491 126 Y N 0.021 120.021 120.300 -0.501 0.000 2.609 126 Y HA 0.630 5.180 4.550 0.000 0.000 0.342 126 Y C -1.190 174.191 175.900 -0.864 0.000 1.058 126 Y CA -0.950 56.896 58.100 -0.423 0.000 1.055 126 Y CB 1.335 39.872 38.460 0.128 0.000 1.292 126 Y HN 0.612 nan 8.280 nan 0.000 0.476 127 Y N -0.093 120.254 120.300 0.078 0.000 2.470 127 Y HA 0.558 5.108 4.550 0.000 0.000 0.341 127 Y C -1.512 174.406 175.900 0.030 0.000 1.021 127 Y CA -1.329 56.810 58.100 0.065 0.000 1.025 127 Y CB 1.743 40.231 38.460 0.047 0.000 1.266 127 Y HN 0.429 nan 8.280 nan 0.000 0.448 128 Y N 3.655 124.292 120.300 0.562 0.000 2.446 128 Y HA 0.742 5.292 4.550 -0.000 0.000 0.345 128 Y C -0.030 176.266 175.900 0.660 0.000 0.984 128 Y CA -1.241 57.171 58.100 0.521 0.000 1.058 128 Y CB 1.862 40.594 38.460 0.453 0.000 1.220 128 Y HN 0.485 nan 8.280 nan 0.000 0.455 129 I N -0.716 120.262 120.570 0.680 0.000 3.042 129 I HA 0.934 5.105 4.170 0.000 0.000 0.310 129 I C -0.693 175.766 176.117 0.569 0.000 1.117 129 I CA -0.969 60.710 61.300 0.632 0.000 1.003 129 I CB 2.553 40.783 38.000 0.382 0.000 1.228 129 I HN 0.503 nan 8.210 nan 0.000 0.443 130 S N 1.541 117.592 115.700 0.585 0.000 2.671 130 S HA 0.697 5.167 4.470 0.000 0.000 0.299 130 S C -0.949 173.939 174.600 0.479 0.000 1.116 130 S CA -0.967 57.527 58.200 0.491 0.000 0.912 130 S CB 2.070 65.505 63.200 0.391 0.000 1.130 130 S HN 0.619 nan 8.310 nan 0.000 0.501 131 K N 1.599 122.309 120.400 0.517 0.000 2.378 131 K HA 0.570 4.890 4.320 0.000 0.000 0.252 131 K C -3.048 173.792 176.600 0.400 0.000 0.931 131 K CA -2.340 54.187 56.287 0.399 0.000 0.794 131 K CB 1.987 34.691 32.500 0.340 0.000 1.181 131 K HN 0.489 nan 8.250 nan 0.000 0.425 132 P HA 0.256 nan 4.420 nan 0.000 0.276 132 P C 0.421 177.679 177.300 -0.068 0.000 1.230 132 P CA -0.197 62.898 63.100 -0.009 0.000 0.776 132 P CB 0.782 32.365 31.700 -0.195 0.000 0.888 133 I N 2.582 123.107 120.570 -0.075 0.000 2.703 133 I HA -0.106 4.064 4.170 0.000 0.000 0.259 133 I C 2.252 178.343 176.117 -0.044 0.000 1.151 133 I CA 0.477 61.758 61.300 -0.032 0.000 1.470 133 I CB -0.710 37.285 38.000 -0.007 0.000 1.112 133 I HN 0.508 nan 8.210 nan 0.000 0.437 134 H N 1.437 120.409 119.070 -0.163 0.000 2.563 134 H HA -0.063 4.493 4.556 0.000 0.000 0.272 134 H C 0.950 176.266 175.328 -0.020 0.000 1.005 134 H CA 0.633 56.590 56.048 -0.152 0.000 1.171 134 H CB -0.257 29.316 29.762 -0.315 0.000 1.351 134 H HN 0.436 nan 8.280 nan 0.000 0.602 135 Q N 0.261 119.843 119.800 -0.363 0.000 2.424 135 Q HA -0.192 4.148 4.340 0.000 0.000 0.234 135 Q C -0.660 175.306 176.000 -0.056 0.000 0.748 135 Q CA 0.737 56.458 55.803 -0.137 0.000 1.286 135 Q CB -1.861 26.864 28.738 -0.021 0.000 1.494 135 Q HN 0.724 nan 8.270 nan 0.000 0.683 136 H N 1.266 120.075 119.070 -0.435 0.000 4.288 136 H HA 0.157 4.713 4.556 0.000 0.000 0.184 136 H C 0.479 175.726 175.328 -0.134 0.000 1.451 136 H CA 0.888 56.814 56.048 -0.204 0.000 1.364 136 H CB -0.204 29.521 29.762 -0.062 0.000 1.615 136 H HN 0.209 nan 8.280 nan 0.000 0.800 137 E N 1.232 121.428 120.200 -0.006 0.000 2.705 137 E HA -0.015 4.335 4.350 0.000 0.000 0.272 137 E C -0.403 176.216 176.600 0.032 0.000 1.528 137 E CA -0.210 56.196 56.400 0.010 0.000 1.750 137 E CB -0.451 29.248 29.700 -0.001 0.000 1.439 137 E HN 0.384 nan 8.360 nan 0.000 0.449 138 D N 0.797 121.227 120.400 0.050 0.000 2.384 138 D HA 0.406 5.046 4.640 0.000 0.000 0.250 138 D C -0.654 175.695 176.300 0.082 0.000 1.029 138 D CA -0.312 53.719 54.000 0.052 0.000 0.990 138 D CB 0.675 41.501 40.800 0.043 0.000 1.175 138 D HN 0.225 nan 8.370 nan 0.000 0.532 139 R N -0.295 120.248 120.500 0.071 0.000 1.234 139 R HA -0.148 4.192 4.340 0.000 0.000 0.419 139 R C -0.837 175.516 176.300 0.089 0.000 1.334 139 R CA -0.017 56.130 56.100 0.078 0.000 1.106 139 R CB -1.794 28.563 30.300 0.094 0.000 3.296 139 R HN 0.570 nan 8.270 nan 0.000 0.499 140 c N 6.366 125.006 118.600 0.068 0.000 2.394 140 c HA 0.523 5.093 4.570 0.000 0.000 0.362 140 c C 0.584 174.719 174.090 0.075 0.000 1.268 140 c CA -0.528 55.846 56.329 0.076 0.000 1.828 140 c CB -0.454 42.075 42.510 0.032 0.000 2.442 140 c HN 0.518 nan 8.230 nan 0.000 0.549 141 L N 8.040 129.314 121.223 0.086 0.000 2.272 141 L HA 0.664 5.004 4.340 0.000 0.000 0.289 141 L C 0.370 177.403 176.870 0.271 0.000 1.032 141 L CA -0.170 54.647 54.840 -0.038 0.000 0.810 141 L CB 0.627 42.408 42.059 -0.464 0.000 1.205 141 L HN 0.836 nan 8.230 nan 0.000 0.422 142 R N 3.205 123.920 120.500 0.358 0.000 2.764 142 R HA 0.877 5.217 4.340 0.000 0.000 0.270 142 R C -1.979 174.659 176.300 0.564 0.000 1.014 142 R CA -1.055 55.365 56.100 0.534 0.000 0.904 142 R CB 2.076 32.532 30.300 0.260 0.000 1.236 142 R HN 0.349 nan 8.270 nan 0.000 0.466 143 L N 0.544 122.212 121.223 0.742 0.000 2.482 143 L HA 0.519 4.859 4.340 0.000 0.000 0.263 143 L C -1.493 175.680 176.870 0.505 0.000 0.957 143 L CA -0.472 54.650 54.840 0.471 0.000 0.836 143 L CB 2.349 44.628 42.059 0.368 0.000 1.324 143 L HN 0.802 nan 8.230 nan 0.000 0.406 144 K N 3.669 124.203 120.400 0.224 0.000 2.206 144 K HA 0.786 5.106 4.320 0.000 0.000 0.264 144 K C -1.815 174.720 176.600 -0.110 0.000 0.967 144 K CA -0.627 55.632 56.287 -0.047 0.000 0.844 144 K CB 1.648 34.127 32.500 -0.035 0.000 1.099 144 K HN 0.508 nan 8.250 nan 0.000 0.441 145 V N 3.377 123.193 119.914 -0.163 0.000 2.444 145 V HA 0.293 4.413 4.120 0.000 0.000 0.294 145 V C -0.519 175.485 176.094 -0.150 0.000 1.022 145 V CA -0.755 61.451 62.300 -0.156 0.000 0.850 145 V CB 1.788 33.547 31.823 -0.106 0.000 0.992 145 V HN 0.845 nan 8.190 nan 0.000 0.426 146 T N 4.443 118.913 114.554 -0.139 0.000 2.794 146 T HA 0.514 4.864 4.350 0.000 0.000 0.280 146 T C -0.220 174.467 174.700 -0.022 0.000 0.987 146 T CA -0.314 61.758 62.100 -0.048 0.000 0.993 146 T CB 1.533 70.398 68.868 -0.005 0.000 0.939 146 T HN 0.363 nan 8.240 nan 0.000 0.449 147 V N 5.004 124.950 119.914 0.053 0.000 2.383 147 V HA 0.329 4.449 4.120 0.000 0.000 0.275 147 V C 0.454 176.599 176.094 0.085 0.000 1.036 147 V CA -1.076 61.233 62.300 0.014 0.000 0.889 147 V CB 0.720 32.634 31.823 0.151 0.000 0.985 147 V HN 0.861 nan 8.190 nan 0.000 0.459 148 K N 5.663 126.110 120.400 0.078 0.000 2.219 148 K HA 0.443 4.763 4.320 0.000 0.000 0.258 148 K C -0.272 176.379 176.600 0.084 0.000 1.008 148 K CA -0.107 56.295 56.287 0.193 0.000 0.928 148 K CB 1.016 33.721 32.500 0.342 0.000 0.983 148 K HN 0.482 nan 8.250 nan 0.000 0.484 149 I N 0.000 120.610 120.570 0.067 0.000 2.984 149 I HA 0.000 4.170 4.170 0.000 0.000 0.288 149 I CA 0.000 61.327 61.300 0.046 0.000 1.566 149 I CB 0.000 38.021 38.000 0.034 0.000 1.214 149 I HN 0.000 nan 8.210 nan 0.000 0.494