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 168l_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDAAA AALAAAAWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.681 176.300 -1.031 0.000 1.140 1 M CA 0.000 54.774 55.300 -0.877 0.000 0.988 1 M CB 0.000 31.796 32.600 -1.340 0.000 1.302 2 N N 1.780 119.902 118.700 -0.963 0.000 3.243 2 N HA 0.421 5.162 4.740 0.001 0.000 0.280 2 N C -0.084 175.150 175.510 -0.460 0.000 1.545 2 N CA -0.668 52.056 53.050 -0.543 0.000 0.854 2 N CB 0.272 38.642 38.487 -0.195 0.000 1.612 2 N HN 0.758 nan 8.380 nan 0.000 0.577 3 I N -0.704 119.826 120.570 -0.066 0.000 2.315 3 I HA -0.073 4.097 4.170 0.001 0.000 0.248 3 I C 1.661 177.707 176.117 -0.118 0.000 1.117 3 I CA 1.005 62.330 61.300 0.043 0.000 1.404 3 I CB -0.137 38.009 38.000 0.244 0.000 1.071 3 I HN 0.477 nan 8.210 nan 0.000 0.419 4 F N 2.026 121.816 119.950 -0.267 0.000 2.046 4 F HA -0.276 4.252 4.527 0.001 0.000 0.297 4 F C 2.492 177.970 175.800 -0.536 0.000 1.123 4 F CA 2.013 59.657 58.000 -0.592 0.000 1.199 4 F CB -0.527 38.250 39.000 -0.372 0.000 0.972 4 F HN 0.080 nan 8.300 nan 0.000 0.474 5 E N 0.232 120.094 120.200 -0.563 0.000 2.077 5 E HA -0.288 4.063 4.350 0.001 0.000 0.193 5 E C 2.348 178.613 176.600 -0.558 0.000 0.989 5 E CA 1.575 57.637 56.400 -0.565 0.000 0.800 5 E CB -0.827 28.645 29.700 -0.381 0.000 0.746 5 E HN 0.587 nan 8.360 nan 0.000 0.452 6 M N 0.103 119.354 119.600 -0.582 0.000 2.149 6 M HA -0.182 4.298 4.480 0.001 0.000 0.261 6 M C 1.658 177.652 176.300 -0.510 0.000 1.064 6 M CA 1.412 56.333 55.300 -0.631 0.000 1.102 6 M CB 0.060 32.319 32.600 -0.568 0.000 1.369 6 M HN 0.044 nan 8.290 nan 0.000 0.408 7 L N -0.354 120.547 121.223 -0.536 0.000 2.375 7 L HA 0.058 4.398 4.340 0.001 0.000 0.215 7 L C 2.568 179.175 176.870 -0.437 0.000 1.108 7 L CA 0.592 55.160 54.840 -0.453 0.000 0.830 7 L CB -0.675 41.100 42.059 -0.473 0.000 0.959 7 L HN 0.292 nan 8.230 nan 0.000 0.457 8 R N 0.508 120.634 120.500 -0.624 0.000 2.105 8 R HA -0.178 4.163 4.340 0.001 0.000 0.239 8 R C 2.072 178.190 176.300 -0.304 0.000 1.135 8 R CA 1.762 57.537 56.100 -0.542 0.000 0.967 8 R CB -0.292 29.602 30.300 -0.678 0.000 0.861 8 R HN 0.332 nan 8.270 nan 0.000 0.442 9 I N 0.938 121.347 120.570 -0.268 0.000 2.130 9 I HA -0.243 3.927 4.170 0.001 0.000 0.234 9 I C 1.174 177.266 176.117 -0.042 0.000 1.067 9 I CA 1.644 62.878 61.300 -0.110 0.000 1.339 9 I CB -0.383 37.613 38.000 -0.007 0.000 1.073 9 I HN 0.159 nan 8.210 nan 0.000 0.405 10 D N -0.128 120.264 120.400 -0.014 0.000 2.324 10 D HA -0.039 4.601 4.640 0.001 0.000 0.235 10 D C 1.246 177.556 176.300 0.015 0.000 1.095 10 D CA 0.370 54.392 54.000 0.037 0.000 0.871 10 D CB 0.005 40.880 40.800 0.124 0.000 0.906 10 D HN 0.364 nan 8.370 nan 0.000 0.522 11 E N -0.335 119.846 120.200 -0.031 0.000 2.550 11 E HA 0.216 4.566 4.350 0.001 0.000 0.206 11 E C 0.830 177.421 176.600 -0.016 0.000 0.845 11 E CA 0.475 56.880 56.400 0.009 0.000 1.461 11 E CB 1.134 30.852 29.700 0.030 0.000 1.452 11 E HN 0.225 nan 8.360 nan 0.000 0.780 12 G N 2.162 110.911 108.800 -0.084 0.000 2.731 12 G HA2 -0.215 3.745 3.960 0.001 0.000 0.686 12 G HA3 -0.215 3.745 3.960 0.001 0.000 0.686 12 G C -0.953 173.883 174.900 -0.107 0.000 1.395 12 G CA -0.227 44.806 45.100 -0.111 0.000 0.870 12 G HN 0.056 nan 8.290 nan 0.000 0.591 13 L N 1.416 122.562 121.223 -0.129 0.000 2.322 13 L HA 0.874 5.215 4.340 0.001 0.000 0.279 13 L C 0.430 177.259 176.870 -0.069 0.000 1.036 13 L CA -0.698 54.093 54.840 -0.082 0.000 0.807 13 L CB 1.302 43.300 42.059 -0.102 0.000 1.226 13 L HN 0.684 nan 8.230 nan 0.000 0.433 14 R N 6.091 126.581 120.500 -0.017 0.000 2.500 14 R HA 0.321 4.662 4.340 0.001 0.000 0.299 14 R C 0.044 176.380 176.300 0.060 0.000 1.038 14 R CA -0.474 55.586 56.100 -0.066 0.000 0.903 14 R CB 1.377 31.497 30.300 -0.300 0.000 1.177 14 R HN 0.735 nan 8.270 nan 0.000 0.455 15 L N 1.052 122.301 121.223 0.043 0.000 2.554 15 L HA 0.116 4.456 4.340 0.001 0.000 0.226 15 L C 0.509 177.434 176.870 0.091 0.000 1.137 15 L CA 1.057 55.940 54.840 0.071 0.000 0.863 15 L CB -0.070 42.015 42.059 0.043 0.000 0.985 15 L HN 0.257 nan 8.230 nan 0.000 0.451 16 K N 0.291 120.757 120.400 0.111 0.000 2.203 16 K HA 0.477 4.797 4.320 0.001 0.000 0.251 16 K C -0.120 176.630 176.600 0.250 0.000 0.944 16 K CA -0.775 55.593 56.287 0.135 0.000 0.829 16 K CB 2.538 35.101 32.500 0.104 0.000 1.125 16 K HN -0.113 nan 8.250 nan 0.000 0.430 17 I N 3.087 123.780 120.570 0.205 0.000 2.892 17 I HA -0.033 4.137 4.170 0.001 0.000 0.287 17 I C -0.211 176.134 176.117 0.380 0.000 1.205 17 I CA 0.442 61.889 61.300 0.245 0.000 1.409 17 I CB -0.045 38.019 38.000 0.107 0.000 1.367 17 I HN 0.624 nan 8.210 nan 0.000 0.597 18 Y N 2.694 123.130 120.300 0.227 0.000 2.713 18 Y HA 0.516 5.066 4.550 0.000 0.000 0.335 18 Y C -1.579 174.448 175.900 0.211 0.000 1.222 18 Y CA -1.623 56.597 58.100 0.200 0.000 1.061 18 Y CB 0.790 39.324 38.460 0.123 0.000 1.314 18 Y HN 0.284 nan 8.280 nan 0.000 0.453 19 K N 2.451 122.902 120.400 0.085 0.000 2.183 19 K HA 0.255 4.575 4.320 0.001 0.000 0.274 19 K C -0.822 175.744 176.600 -0.056 0.000 1.009 19 K CA -0.766 55.439 56.287 -0.137 0.000 0.888 19 K CB 1.137 33.551 32.500 -0.144 0.000 1.078 19 K HN 0.812 nan 8.250 nan 0.000 0.459 20 D N 0.708 121.037 120.400 -0.119 0.000 2.376 20 D HA -0.053 4.588 4.640 0.001 0.000 0.268 20 D C 0.940 177.250 176.300 0.016 0.000 1.252 20 D CA -0.259 53.752 54.000 0.017 0.000 1.041 20 D CB 0.014 40.842 40.800 0.047 0.000 1.109 20 D HN 0.524 nan 8.370 nan 0.000 0.552 21 T N -3.206 111.380 114.554 0.053 0.000 3.113 21 T HA -0.037 4.313 4.350 0.001 0.000 0.263 21 T C 0.902 175.585 174.700 -0.028 0.000 1.143 21 T CA 0.576 62.691 62.100 0.025 0.000 1.090 21 T CB -0.182 68.717 68.868 0.052 0.000 0.922 21 T HN 0.442 nan 8.240 nan 0.000 0.521 22 E N 0.765 120.936 120.200 -0.050 0.000 2.501 22 E HA 0.281 4.631 4.350 0.001 0.000 0.200 22 E C 1.333 177.609 176.600 -0.540 0.000 1.016 22 E CA 0.136 56.430 56.400 -0.176 0.000 0.921 22 E CB 0.338 30.088 29.700 0.082 0.000 1.034 22 E HN 0.639 nan 8.360 nan 0.000 0.468 23 G N 1.668 110.253 108.800 -0.358 0.000 2.179 23 G HA2 -0.301 3.659 3.960 0.001 0.000 0.257 23 G HA3 -0.301 3.659 3.960 0.001 0.000 0.257 23 G C -0.213 174.350 174.900 -0.561 0.000 1.010 23 G CA 0.308 45.159 45.100 -0.415 0.000 0.736 23 G HN 0.196 nan 8.290 nan 0.000 0.513 24 Y N -0.700 119.439 120.300 -0.269 0.000 2.299 24 Y HA 0.563 5.113 4.550 0.001 0.000 0.326 24 Y C 0.792 176.451 175.900 -0.401 0.000 1.164 24 Y CA -1.454 56.459 58.100 -0.313 0.000 1.234 24 Y CB 0.525 38.884 38.460 -0.170 0.000 1.219 24 Y HN 0.179 nan 8.280 nan 0.000 0.497 25 Y N 1.641 121.978 120.300 0.061 0.000 2.496 25 Y HA 0.284 4.834 4.550 0.000 0.000 0.334 25 Y C 0.637 176.452 175.900 -0.142 0.000 1.080 25 Y CA -0.010 58.053 58.100 -0.061 0.000 1.355 25 Y CB 0.252 38.708 38.460 -0.007 0.000 1.193 25 Y HN 0.526 nan 8.280 nan 0.000 0.523 26 T N 4.441 118.874 114.554 -0.202 0.000 2.838 26 T HA 0.750 5.100 4.350 0.001 0.000 0.292 26 T C -1.267 173.273 174.700 -0.268 0.000 1.113 26 T CA -0.749 61.146 62.100 -0.342 0.000 1.008 26 T CB 2.074 70.527 68.868 -0.692 0.000 1.259 26 T HN 0.516 nan 8.240 nan 0.000 0.520 27 I N -0.439 120.221 120.570 0.150 0.000 2.897 27 I HA 0.515 4.686 4.170 0.001 0.000 0.299 27 I C 0.083 176.478 176.117 0.464 0.000 1.527 27 I CA 0.246 61.825 61.300 0.465 0.000 0.979 27 I CB 1.517 39.682 38.000 0.277 0.000 1.360 27 I HN 0.986 nan 8.210 nan 0.000 0.495 28 G N 4.889 113.922 108.800 0.388 0.000 2.601 28 G HA2 -0.261 3.699 3.960 0.001 0.000 0.252 28 G HA3 -0.261 3.699 3.960 0.001 0.000 0.252 28 G C -0.118 174.976 174.900 0.323 0.000 1.294 28 G CA 0.022 45.297 45.100 0.292 0.000 0.912 28 G HN 0.809 nan 8.290 nan 0.000 0.574 29 I N 2.586 123.342 120.570 0.310 0.000 2.553 29 I HA 0.358 4.529 4.170 0.001 0.000 0.295 29 I C 1.675 178.073 176.117 0.469 0.000 1.128 29 I CA 1.410 62.895 61.300 0.308 0.000 2.128 29 I CB -0.796 37.325 38.000 0.202 0.000 1.543 29 I HN 1.852 nan 8.210 nan 0.000 0.970 30 G N 2.233 111.297 108.800 0.440 0.000 2.160 30 G HA2 -0.331 3.629 3.960 0.001 0.000 0.244 30 G HA3 -0.331 3.629 3.960 0.001 0.000 0.244 30 G C 0.136 175.208 174.900 0.286 0.000 1.022 30 G CA -0.308 45.017 45.100 0.375 0.000 0.741 30 G HN 0.681 nan 8.290 nan 0.000 0.508 31 H N -0.371 118.824 119.070 0.209 0.000 2.864 31 H HA 0.544 5.100 4.556 0.001 0.000 0.281 31 H C 0.656 176.010 175.328 0.044 0.000 1.093 31 H CA -0.457 55.664 56.048 0.122 0.000 1.453 31 H CB 0.615 30.463 29.762 0.144 0.000 1.462 31 H HN 0.450 nan 8.280 nan 0.000 0.480 32 L N 5.802 126.870 121.223 -0.258 0.000 2.367 32 L HA 0.162 4.502 4.340 0.001 0.000 0.275 32 L C -0.313 176.445 176.870 -0.188 0.000 1.129 32 L CA 0.128 54.853 54.840 -0.191 0.000 0.839 32 L CB 0.404 42.317 42.059 -0.242 0.000 1.133 32 L HN 0.848 nan 8.230 nan 0.000 0.453 33 L N 3.540 124.756 121.223 -0.011 0.000 2.575 33 L HA 0.334 4.674 4.340 0.001 0.000 0.228 33 L C 0.477 177.366 176.870 0.032 0.000 1.075 33 L CA 0.259 55.134 54.840 0.058 0.000 0.867 33 L CB 0.390 42.523 42.059 0.124 0.000 1.097 33 L HN 0.776 nan 8.230 nan 0.000 0.485 34 T N -1.474 113.103 114.554 0.039 0.000 3.003 34 T HA 0.196 4.546 4.350 0.001 0.000 0.354 34 T C -0.399 174.339 174.700 0.063 0.000 1.651 34 T CA -0.513 61.617 62.100 0.050 0.000 1.103 34 T CB 1.800 70.729 68.868 0.101 0.000 1.450 34 T HN -0.100 nan 8.240 nan 0.000 0.484 35 K N 1.136 121.544 120.400 0.013 0.000 2.361 35 K HA 0.297 4.618 4.320 0.001 0.000 0.194 35 K C 0.892 177.617 176.600 0.208 0.000 1.032 35 K CA 0.026 56.349 56.287 0.059 0.000 1.048 35 K CB 0.430 32.849 32.500 -0.135 0.000 0.842 35 K HN 0.495 nan 8.250 nan 0.000 0.526 36 S N 1.383 117.173 115.700 0.150 0.000 2.572 36 S HA 0.111 4.582 4.470 0.001 0.000 0.279 36 S C -2.146 172.572 174.600 0.197 0.000 1.341 36 S CA -1.179 57.105 58.200 0.140 0.000 1.043 36 S CB 0.587 63.848 63.200 0.101 0.000 0.887 36 S HN -0.048 nan 8.310 nan 0.000 0.516 37 P HA 0.272 nan 4.420 nan 0.000 0.249 37 P C -0.730 176.718 177.300 0.246 0.000 1.544 37 P CA -0.091 63.115 63.100 0.176 0.000 0.932 37 P CB 0.208 31.957 31.700 0.082 0.000 1.524 38 S N 0.625 116.460 115.700 0.225 0.000 2.429 38 S HA 0.238 4.709 4.470 0.001 0.000 0.302 38 S C 0.995 175.590 174.600 -0.008 0.000 1.115 38 S CA -0.576 57.694 58.200 0.117 0.000 1.095 38 S CB 0.425 63.656 63.200 0.053 0.000 0.987 38 S HN 0.000 nan 8.310 nan 0.000 0.474 39 L N 5.652 126.816 121.223 -0.099 0.000 2.083 39 L HA -0.021 4.319 4.340 0.001 0.000 0.209 39 L C 1.955 178.626 176.870 -0.330 0.000 1.083 39 L CA 1.856 56.413 54.840 -0.472 0.000 0.752 39 L CB -0.532 41.378 42.059 -0.247 0.000 0.899 39 L HN 0.712 nan 8.230 nan 0.000 0.433 40 N N -0.628 117.983 118.700 -0.149 0.000 2.381 40 N HA -0.108 4.633 4.740 0.001 0.000 0.182 40 N C 1.569 177.031 175.510 -0.080 0.000 1.025 40 N CA 1.067 54.060 53.050 -0.095 0.000 0.888 40 N CB 0.188 38.647 38.487 -0.046 0.000 0.965 40 N HN 0.565 nan 8.380 nan 0.000 0.438 41 A N 0.377 123.154 122.820 -0.072 0.000 1.984 41 A HA 0.278 4.598 4.320 0.001 0.000 0.214 41 A C 2.289 179.842 177.584 -0.053 0.000 1.173 41 A CA 0.906 52.922 52.037 -0.036 0.000 0.673 41 A CB -0.337 18.666 19.000 0.005 0.000 0.830 41 A HN 0.286 nan 8.150 nan 0.000 0.453 42 A N 0.652 123.394 122.820 -0.130 0.000 1.883 42 A HA -0.208 4.112 4.320 0.001 0.000 0.217 42 A C 2.091 179.606 177.584 -0.116 0.000 1.186 42 A CA 1.946 53.890 52.037 -0.155 0.000 0.624 42 A CB -0.511 18.161 19.000 -0.546 0.000 0.822 42 A HN 0.493 nan 8.150 nan 0.000 0.444 43 K N -0.593 119.716 120.400 -0.151 0.000 2.063 43 K HA -0.144 4.177 4.320 0.001 0.000 0.208 43 K C 2.461 179.036 176.600 -0.042 0.000 1.048 43 K CA 1.538 57.773 56.287 -0.086 0.000 0.928 43 K CB -0.232 32.217 32.500 -0.085 0.000 0.713 43 K HN 0.485 nan 8.250 nan 0.000 0.442 44 S N 0.703 116.380 115.700 -0.039 0.000 2.406 44 S HA -0.110 4.361 4.470 0.001 0.000 0.228 44 S C 1.726 176.323 174.600 -0.005 0.000 1.020 44 S CA 0.903 59.092 58.200 -0.018 0.000 0.965 44 S CB -0.038 63.153 63.200 -0.015 0.000 0.798 44 S HN 0.182 nan 8.310 nan 0.000 0.488 45 E N 1.078 121.279 120.200 0.001 0.000 2.058 45 E HA -0.142 4.208 4.350 0.001 0.000 0.194 45 E C 2.049 178.666 176.600 0.028 0.000 0.997 45 E CA 1.013 57.425 56.400 0.020 0.000 0.801 45 E CB -0.659 29.061 29.700 0.034 0.000 0.746 45 E HN 0.467 nan 8.360 nan 0.000 0.450 46 L N 2.049 123.286 121.223 0.024 0.000 1.989 46 L HA -0.191 4.149 4.340 0.001 0.000 0.211 46 L C 1.581 178.456 176.870 0.009 0.000 1.071 46 L CA 2.028 56.883 54.840 0.025 0.000 0.749 46 L CB -0.742 41.331 42.059 0.023 0.000 0.890 46 L HN -0.074 nan 8.230 nan 0.000 0.431 47 D N -0.362 120.039 120.400 0.002 0.000 2.133 47 D HA -0.222 4.418 4.640 0.001 0.000 0.195 47 D C 2.193 178.492 176.300 -0.001 0.000 0.997 47 D CA 1.273 55.272 54.000 -0.002 0.000 0.840 47 D CB -0.124 40.673 40.800 -0.005 0.000 0.947 47 D HN 0.365 nan 8.370 nan 0.000 0.452 48 K N 0.070 120.472 120.400 0.003 0.000 2.097 48 K HA 0.006 4.326 4.320 0.001 0.000 0.205 48 K C 1.913 178.516 176.600 0.005 0.000 1.050 48 K CA 0.970 57.260 56.287 0.004 0.000 0.938 48 K CB 0.046 32.550 32.500 0.007 0.000 0.718 48 K HN 0.050 nan 8.250 nan 0.000 0.442 49 A N 1.028 123.854 122.820 0.010 0.000 1.970 49 A HA -0.073 4.248 4.320 0.001 0.000 0.216 49 A C 1.834 179.410 177.584 -0.015 0.000 1.170 49 A CA 1.105 53.146 52.037 0.006 0.000 0.645 49 A CB -0.256 18.757 19.000 0.022 0.000 0.816 49 A HN 0.440 nan 8.150 nan 0.000 0.447 50 I N -4.363 116.197 120.570 -0.016 0.000 3.968 50 I HA 0.487 4.658 4.170 0.001 0.000 0.328 50 I C 1.110 177.217 176.117 -0.016 0.000 1.290 50 I CA 0.601 61.887 61.300 -0.023 0.000 1.163 50 I CB -0.092 37.893 38.000 -0.025 0.000 1.024 50 I HN 0.325 nan 8.210 nan 0.000 0.413 51 G N 2.104 110.898 108.800 -0.010 0.000 2.295 51 G HA2 -0.298 3.662 3.960 0.001 0.000 0.287 51 G HA3 -0.298 3.662 3.960 0.001 0.000 0.287 51 G C 0.135 175.030 174.900 -0.008 0.000 1.055 51 G CA 0.524 45.619 45.100 -0.009 0.000 0.922 51 G HN 0.976 nan 8.290 nan 0.000 0.503 52 R N -2.588 117.908 120.500 -0.007 0.000 2.712 52 R HA 0.470 4.810 4.340 0.001 0.000 0.272 52 R C -0.245 176.052 176.300 -0.005 0.000 1.032 52 R CA -0.499 55.597 56.100 -0.006 0.000 0.874 52 R CB -0.278 30.018 30.300 -0.007 0.000 1.256 52 R HN 0.132 nan 8.270 nan 0.000 0.468 53 N N 0.404 119.102 118.700 -0.005 0.000 3.059 53 N HA 0.064 4.804 4.740 0.001 0.000 0.321 53 N C -0.085 175.423 175.510 -0.003 0.000 1.224 53 N CA -0.236 52.811 53.050 -0.004 0.000 1.197 53 N CB -0.162 38.323 38.487 -0.004 0.000 1.453 53 N HN 0.590 nan 8.380 nan 0.000 0.544 54 C N -0.451 118.848 119.300 -0.002 0.000 2.467 54 C HA 0.099 4.560 4.460 0.001 0.000 0.279 54 C C 1.264 176.255 174.990 0.002 0.000 1.347 54 C CA -0.355 58.664 59.018 0.001 0.000 1.748 54 C CB -1.522 26.220 27.740 0.004 0.000 1.977 54 C HN 0.884 nan 8.230 nan 0.000 0.501 55 N N 0.322 119.020 118.700 -0.003 0.000 2.725 55 N HA -0.108 4.632 4.740 0.001 0.000 0.251 55 N C 0.609 176.118 175.510 -0.002 0.000 1.031 55 N CA 1.345 54.392 53.050 -0.006 0.000 0.720 55 N CB -1.374 37.110 38.487 -0.005 0.000 0.930 55 N HN 1.073 nan 8.380 nan 0.000 0.543 56 G N -1.874 106.926 108.800 0.000 0.000 2.198 56 G HA2 -0.176 3.784 3.960 0.001 0.000 0.260 56 G HA3 -0.176 3.784 3.960 0.001 0.000 0.260 56 G C -0.186 174.736 174.900 0.036 0.000 1.025 56 G CA 0.382 45.491 45.100 0.014 0.000 0.769 56 G HN 1.022 nan 8.290 nan 0.000 0.507 57 V N 1.281 121.213 119.914 0.030 0.000 2.733 57 V HA 0.746 4.867 4.120 0.001 0.000 0.306 57 V C 0.446 176.558 176.094 0.030 0.000 1.084 57 V CA -0.467 61.855 62.300 0.036 0.000 0.905 57 V CB 1.965 33.805 31.823 0.028 0.000 1.010 57 V HN 0.669 nan 8.190 nan 0.000 0.424 58 I N 1.205 121.799 120.570 0.039 0.000 3.170 58 I HA 0.914 5.084 4.170 0.001 0.000 0.312 58 I C 0.127 176.260 176.117 0.027 0.000 1.085 58 I CA -0.696 60.621 61.300 0.029 0.000 0.999 58 I CB 2.534 40.554 38.000 0.033 0.000 1.233 58 I HN 0.638 nan 8.210 nan 0.000 0.467 59 T N -1.743 112.821 114.554 0.016 0.000 2.943 59 T HA 0.356 4.707 4.350 0.001 0.000 0.284 59 T C 0.683 175.393 174.700 0.017 0.000 1.015 59 T CA -0.754 61.353 62.100 0.011 0.000 1.042 59 T CB 2.108 70.973 68.868 -0.005 0.000 1.055 59 T HN 0.773 nan 8.240 nan 0.000 0.500 60 K N 0.265 120.680 120.400 0.024 0.000 2.074 60 K HA -0.189 4.131 4.320 0.001 0.000 0.209 60 K C 1.449 178.021 176.600 -0.048 0.000 1.048 60 K CA 2.114 58.432 56.287 0.051 0.000 0.926 60 K CB -0.338 32.209 32.500 0.079 0.000 0.713 60 K HN 0.639 nan 8.250 nan 0.000 0.444 61 D N 0.559 120.912 120.400 -0.079 0.000 2.104 61 D HA -0.166 4.475 4.640 0.001 0.000 0.194 61 D C 1.787 178.011 176.300 -0.127 0.000 0.994 61 D CA 1.213 55.132 54.000 -0.135 0.000 0.830 61 D CB -0.231 40.514 40.800 -0.092 0.000 0.959 61 D HN 0.339 nan 8.370 nan 0.000 0.452 62 E N 0.622 120.781 120.200 -0.068 0.000 2.070 62 E HA -0.194 4.157 4.350 0.001 0.000 0.197 62 E C 2.119 178.690 176.600 -0.048 0.000 1.004 62 E CA 1.224 57.595 56.400 -0.050 0.000 0.805 62 E CB -0.110 29.576 29.700 -0.024 0.000 0.744 62 E HN 0.225 nan 8.360 nan 0.000 0.451 63 A N 1.242 124.053 122.820 -0.015 0.000 1.873 63 A HA -0.332 3.989 4.320 0.001 0.000 0.218 63 A C 2.081 179.692 177.584 0.045 0.000 1.193 63 A CA 2.004 54.081 52.037 0.067 0.000 0.629 63 A CB -0.695 18.405 19.000 0.166 0.000 0.826 63 A HN 0.305 nan 8.150 nan 0.000 0.447 64 E N -0.253 119.781 120.200 -0.276 0.000 2.070 64 E HA -0.319 4.032 4.350 0.001 0.000 0.197 64 E C 2.036 178.592 176.600 -0.074 0.000 1.004 64 E CA 1.912 57.989 56.400 -0.538 0.000 0.805 64 E CB -0.111 29.051 29.700 -0.896 0.000 0.744 64 E HN 0.554 nan 8.360 nan 0.000 0.451 65 K N 0.890 121.234 120.400 -0.093 0.000 2.001 65 K HA -0.198 4.122 4.320 0.001 0.000 0.214 65 K C 2.005 178.601 176.600 -0.007 0.000 1.050 65 K CA 1.982 58.242 56.287 -0.044 0.000 0.934 65 K CB -0.752 31.709 32.500 -0.064 0.000 0.718 65 K HN 0.230 nan 8.250 nan 0.000 0.443 66 L N -0.295 120.906 121.223 -0.038 0.000 2.012 66 L HA -0.117 4.223 4.340 0.001 0.000 0.210 66 L C 2.500 179.441 176.870 0.117 0.000 1.073 66 L CA 1.591 56.354 54.840 -0.128 0.000 0.748 66 L CB -0.750 40.994 42.059 -0.524 0.000 0.891 66 L HN 0.182 nan 8.230 nan 0.000 0.431 67 F N 1.601 121.616 119.950 0.108 0.000 2.063 67 F HA -0.311 4.216 4.527 0.001 0.000 0.298 67 F C 2.188 178.121 175.800 0.222 0.000 1.109 67 F CA 2.228 60.375 58.000 0.246 0.000 1.212 67 F CB -0.592 38.590 39.000 0.303 0.000 0.973 67 F HN 0.126 nan 8.300 nan 0.000 0.480 68 N N -0.329 118.408 118.700 0.061 0.000 2.094 68 N HA -0.257 4.484 4.740 0.001 0.000 0.191 68 N C 1.785 177.258 175.510 -0.062 0.000 1.023 68 N CA 1.532 54.561 53.050 -0.034 0.000 0.857 68 N CB -0.333 38.180 38.487 0.044 0.000 1.013 68 N HN 0.501 nan 8.380 nan 0.000 0.426 69 Q N 0.544 120.340 119.800 -0.007 0.000 2.030 69 Q HA -0.184 4.157 4.340 0.001 0.000 0.204 69 Q C 1.297 177.288 176.000 -0.015 0.000 0.986 69 Q CA 1.380 57.191 55.803 0.012 0.000 0.843 69 Q CB 0.004 28.786 28.738 0.073 0.000 0.904 69 Q HN 0.399 nan 8.270 nan 0.000 0.420 70 D N -0.330 120.067 120.400 -0.005 0.000 2.104 70 D HA -0.151 4.490 4.640 0.001 0.000 0.194 70 D C 2.005 178.211 176.300 -0.156 0.000 0.994 70 D CA 1.217 55.172 54.000 -0.076 0.000 0.830 70 D CB -0.244 40.582 40.800 0.044 0.000 0.959 70 D HN 0.079 nan 8.370 nan 0.000 0.452 71 V N 1.626 121.419 119.914 -0.200 0.000 2.231 71 V HA -0.257 3.864 4.120 0.001 0.000 0.248 71 V C 2.184 178.242 176.094 -0.060 0.000 1.054 71 V CA 1.892 64.131 62.300 -0.102 0.000 1.015 71 V CB -0.527 31.173 31.823 -0.204 0.000 0.638 71 V HN 0.075 nan 8.190 nan 0.000 0.444 72 D N 0.012 120.372 120.400 -0.066 0.000 2.133 72 D HA -0.210 4.431 4.640 0.001 0.000 0.192 72 D C 2.207 178.463 176.300 -0.073 0.000 1.001 72 D CA 1.911 55.880 54.000 -0.052 0.000 0.844 72 D CB -0.307 40.470 40.800 -0.038 0.000 0.944 72 D HN 0.437 nan 8.370 nan 0.000 0.447 73 A N 0.994 123.761 122.820 -0.088 0.000 1.851 73 A HA -0.125 4.196 4.320 0.001 0.000 0.216 73 A C 2.385 179.894 177.584 -0.125 0.000 1.195 73 A CA 2.927 54.900 52.037 -0.107 0.000 0.622 73 A CB -1.068 17.858 19.000 -0.123 0.000 0.831 73 A HN 0.274 nan 8.150 nan 0.000 0.444 74 A N -0.616 122.115 122.820 -0.148 0.000 1.859 74 A HA -0.116 4.204 4.320 0.001 0.000 0.217 74 A C 2.269 179.781 177.584 -0.121 0.000 1.198 74 A CA 2.256 54.210 52.037 -0.138 0.000 0.629 74 A CB -1.317 17.630 19.000 -0.089 0.000 0.830 74 A HN 0.519 nan 8.150 nan 0.000 0.446 75 V N -0.174 119.667 119.914 -0.121 0.000 2.252 75 V HA -0.351 3.770 4.120 0.001 0.000 0.249 75 V C 2.654 178.617 176.094 -0.218 0.000 1.056 75 V CA 2.546 64.714 62.300 -0.219 0.000 1.022 75 V CB -0.850 30.871 31.823 -0.169 0.000 0.641 75 V HN 0.568 nan 8.190 nan 0.000 0.445 76 R N -0.315 120.100 120.500 -0.142 0.000 2.113 76 R HA -0.208 4.133 4.340 0.001 0.000 0.244 76 R C 2.405 178.637 176.300 -0.112 0.000 1.142 76 R CA 1.844 57.877 56.100 -0.112 0.000 0.953 76 R CB -0.958 29.293 30.300 -0.082 0.000 0.860 76 R HN 0.643 nan 8.270 nan 0.000 0.438 77 G N 0.899 109.631 108.800 -0.112 0.000 2.480 77 G HA2 -0.269 3.692 3.960 0.001 0.000 0.216 77 G HA3 -0.269 3.692 3.960 0.001 0.000 0.216 77 G C 1.438 176.277 174.900 -0.102 0.000 1.200 77 G CA 0.942 45.984 45.100 -0.097 0.000 0.782 77 G HN 0.225 nan 8.290 nan 0.000 0.554 78 I N 0.599 121.087 120.570 -0.136 0.000 2.145 78 I HA -0.247 3.924 4.170 0.001 0.000 0.244 78 I C 2.797 178.832 176.117 -0.136 0.000 1.075 78 I CA 0.961 62.175 61.300 -0.144 0.000 1.332 78 I CB -0.211 37.639 38.000 -0.251 0.000 1.033 78 I HN 0.166 nan 8.210 nan 0.000 0.410 79 L N -0.127 120.986 121.223 -0.183 0.000 2.017 79 L HA -0.213 4.128 4.340 0.001 0.000 0.208 79 L C 2.694 179.526 176.870 -0.063 0.000 1.073 79 L CA 1.464 56.231 54.840 -0.122 0.000 0.745 79 L CB -0.670 41.308 42.059 -0.135 0.000 0.894 79 L HN 0.171 nan 8.230 nan 0.000 0.432 80 R N -0.176 120.286 120.500 -0.064 0.000 2.159 80 R HA -0.109 4.231 4.340 0.001 0.000 0.237 80 R C 1.004 177.286 176.300 -0.029 0.000 1.131 80 R CA 0.364 56.439 56.100 -0.042 0.000 0.982 80 R CB -0.476 29.797 30.300 -0.045 0.000 0.868 80 R HN 0.311 nan 8.270 nan 0.000 0.453 81 N N 0.380 119.061 118.700 -0.032 0.000 2.497 81 N HA 0.040 4.780 4.740 0.001 0.000 0.271 81 N C 0.249 175.759 175.510 -0.001 0.000 1.142 81 N CA 0.204 53.245 53.050 -0.015 0.000 0.965 81 N CB 1.554 40.033 38.487 -0.013 0.000 1.077 81 N HN 0.091 nan 8.380 nan 0.000 0.462 82 A N 4.737 127.560 122.820 0.004 0.000 2.021 82 A HA 0.001 4.322 4.320 0.001 0.000 0.216 82 A C 1.898 179.493 177.584 0.019 0.000 1.163 82 A CA 0.817 52.860 52.037 0.011 0.000 0.676 82 A CB 0.057 19.061 19.000 0.007 0.000 0.818 82 A HN 0.667 nan 8.150 nan 0.000 0.453 83 K N -0.033 120.380 120.400 0.021 0.000 2.044 83 K HA 0.099 4.420 4.320 0.001 0.000 0.204 83 K C 1.786 178.410 176.600 0.040 0.000 1.045 83 K CA 1.151 57.455 56.287 0.028 0.000 0.951 83 K CB -0.490 32.028 32.500 0.030 0.000 0.738 83 K HN 0.513 nan 8.250 nan 0.000 0.443 84 L N 1.242 122.492 121.223 0.045 0.000 2.179 84 L HA 0.027 4.367 4.340 0.001 0.000 0.208 84 L C 2.576 179.508 176.870 0.102 0.000 1.096 84 L CA 0.746 55.629 54.840 0.071 0.000 0.779 84 L CB -0.535 41.567 42.059 0.071 0.000 0.922 84 L HN 0.104 nan 8.230 nan 0.000 0.443 85 K N 0.879 121.321 120.400 0.070 0.000 2.127 85 K HA -0.189 4.132 4.320 0.001 0.000 0.208 85 K C -0.548 176.124 176.600 0.120 0.000 1.047 85 K CA 1.680 58.020 56.287 0.088 0.000 0.927 85 K CB -0.792 31.732 32.500 0.041 0.000 0.716 85 K HN 0.233 nan 8.250 nan 0.000 0.450 86 P HA -0.141 nan 4.420 nan 0.000 0.213 86 P C 1.606 178.953 177.300 0.078 0.000 1.170 86 P CA 1.450 64.590 63.100 0.067 0.000 0.893 86 P CB -0.194 31.532 31.700 0.042 0.000 0.784 87 V N -0.779 119.182 119.914 0.078 0.000 2.219 87 V HA -0.326 3.795 4.120 0.001 0.000 0.248 87 V C 2.494 178.637 176.094 0.081 0.000 1.053 87 V CA 2.185 64.525 62.300 0.067 0.000 1.009 87 V CB -2.112 29.750 31.823 0.065 0.000 0.636 87 V HN -0.033 nan 8.190 nan 0.000 0.445 88 Y N 1.971 122.293 120.300 0.035 0.000 2.030 88 Y HA -0.363 4.187 4.550 0.001 0.000 0.272 88 Y C 2.349 178.277 175.900 0.047 0.000 1.185 88 Y CA 2.469 60.596 58.100 0.046 0.000 1.120 88 Y CB -0.683 37.801 38.460 0.039 0.000 0.955 88 Y HN 0.323 nan 8.280 nan 0.000 0.495 89 D N -0.974 119.544 120.400 0.196 0.000 2.221 89 D HA -0.187 4.454 4.640 0.001 0.000 0.204 89 D C 2.439 178.745 176.300 0.010 0.000 0.982 89 D CA 1.377 55.439 54.000 0.103 0.000 0.857 89 D CB -0.369 40.508 40.800 0.129 0.000 0.934 89 D HN 0.389 nan 8.370 nan 0.000 0.475 90 S N -0.394 115.315 115.700 0.016 0.000 2.345 90 S HA -0.075 4.395 4.470 0.001 0.000 0.220 90 S C 0.965 175.575 174.600 0.016 0.000 1.031 90 S CA 0.252 58.465 58.200 0.022 0.000 0.996 90 S CB -0.431 62.792 63.200 0.040 0.000 0.882 90 S HN 0.161 nan 8.310 nan 0.000 0.445 91 L N 2.864 124.070 121.223 -0.028 0.000 2.483 91 L HA 0.159 4.499 4.340 0.001 0.000 0.277 91 L C 0.616 177.428 176.870 -0.097 0.000 1.248 91 L CA -0.188 54.625 54.840 -0.045 0.000 0.825 91 L CB -0.044 41.952 42.059 -0.105 0.000 1.096 91 L HN 0.545 nan 8.230 nan 0.000 0.512 92 D N 0.591 120.936 120.400 -0.091 0.000 2.437 92 D HA 0.319 4.959 4.640 0.001 0.000 0.259 92 D C 0.683 176.908 176.300 -0.125 0.000 1.118 92 D CA -0.161 53.784 54.000 -0.091 0.000 1.017 92 D CB 1.390 42.143 40.800 -0.079 0.000 1.120 92 D HN 0.538 nan 8.370 nan 0.000 0.541 93 A N 0.713 123.481 122.820 -0.087 0.000 1.859 93 A HA -0.231 4.089 4.320 0.001 0.000 0.218 93 A C 2.367 179.894 177.584 -0.095 0.000 1.242 93 A CA 2.591 54.594 52.037 -0.057 0.000 0.661 93 A CB -1.330 17.675 19.000 0.009 0.000 0.842 93 A HN 0.442 nan 8.150 nan 0.000 0.455 94 V N 0.251 120.056 119.914 -0.182 0.000 2.278 94 V HA -0.337 3.783 4.120 0.001 0.000 0.251 94 V C 2.810 178.677 176.094 -0.378 0.000 1.062 94 V CA 2.523 64.562 62.300 -0.436 0.000 1.038 94 V CB -0.829 30.598 31.823 -0.660 0.000 0.646 94 V HN 0.508 nan 8.190 nan 0.000 0.447 95 R N -0.470 119.868 120.500 -0.271 0.000 2.092 95 R HA -0.072 4.269 4.340 0.001 0.000 0.231 95 R C 2.367 178.639 176.300 -0.048 0.000 1.119 95 R CA 1.093 57.107 56.100 -0.144 0.000 0.970 95 R CB -0.471 29.741 30.300 -0.148 0.000 0.864 95 R HN 0.534 nan 8.270 nan 0.000 0.440 96 R N -0.119 120.314 120.500 -0.111 0.000 2.115 96 R HA -0.063 4.277 4.340 0.001 0.000 0.230 96 R C 2.319 178.641 176.300 0.038 0.000 1.111 96 R CA 1.250 57.283 56.100 -0.111 0.000 0.976 96 R CB -0.328 29.812 30.300 -0.267 0.000 0.870 96 R HN 0.243 nan 8.270 nan 0.000 0.445 97 C N 0.051 119.355 119.300 0.007 0.000 2.450 97 C HA 0.056 4.517 4.460 0.001 0.000 0.279 97 C C 2.873 177.848 174.990 -0.026 0.000 1.335 97 C CA 0.428 59.483 59.018 0.061 0.000 1.749 97 C CB -0.859 26.973 27.740 0.155 0.000 1.963 97 C HN 0.520 nan 8.230 nan 0.000 0.501 98 A N 0.422 123.133 122.820 -0.180 0.000 1.972 98 A HA -0.120 4.200 4.320 0.001 0.000 0.219 98 A C 2.028 179.488 177.584 -0.207 0.000 1.169 98 A CA 1.395 53.203 52.037 -0.381 0.000 0.635 98 A CB -0.503 17.914 19.000 -0.972 0.000 0.810 98 A HN 0.475 nan 8.150 nan 0.000 0.446 99 L N -0.122 121.148 121.223 0.078 0.000 2.156 99 L HA 0.020 4.361 4.340 0.001 0.000 0.208 99 L C 2.111 179.082 176.870 0.167 0.000 1.095 99 L CA 1.308 56.286 54.840 0.229 0.000 0.770 99 L CB -0.555 41.691 42.059 0.313 0.000 0.914 99 L HN 0.438 nan 8.230 nan 0.000 0.439 100 I N -0.049 120.630 120.570 0.183 0.000 2.163 100 I HA -0.291 3.879 4.170 0.001 0.000 0.240 100 I C 2.274 178.525 176.117 0.222 0.000 1.081 100 I CA 1.503 62.939 61.300 0.226 0.000 1.353 100 I CB -0.598 37.547 38.000 0.243 0.000 1.054 100 I HN 0.396 nan 8.210 nan 0.000 0.407 101 N N 1.565 120.326 118.700 0.102 0.000 2.205 101 N HA -0.216 4.524 4.740 0.001 0.000 0.186 101 N C 1.800 177.375 175.510 0.110 0.000 1.015 101 N CA 1.744 54.835 53.050 0.069 0.000 0.862 101 N CB -0.190 38.282 38.487 -0.025 0.000 0.986 101 N HN 0.294 nan 8.380 nan 0.000 0.429 102 M N -0.524 119.096 119.600 0.034 0.000 2.077 102 M HA -0.102 4.378 4.480 0.001 0.000 0.261 102 M C 2.169 178.454 176.300 -0.025 0.000 1.070 102 M CA 1.171 56.422 55.300 -0.082 0.000 1.125 102 M CB -0.212 32.230 32.600 -0.264 0.000 1.339 102 M HN -0.048 nan 8.290 nan 0.000 0.409 103 V N -0.327 119.607 119.914 0.034 0.000 2.287 103 V HA -0.300 3.820 4.120 0.001 0.000 0.248 103 V C 2.090 178.247 176.094 0.104 0.000 1.053 103 V CA 1.971 64.300 62.300 0.049 0.000 1.027 103 V CB -0.643 31.215 31.823 0.058 0.000 0.646 103 V HN 0.360 nan 8.190 nan 0.000 0.447 104 F N -0.095 119.865 119.950 0.016 0.000 2.202 104 F HA -0.238 4.289 4.527 0.000 0.000 0.301 104 F C 2.594 178.425 175.800 0.052 0.000 1.082 104 F CA 2.242 60.268 58.000 0.043 0.000 1.313 104 F CB -0.044 39.008 39.000 0.086 0.000 1.024 104 F HN 0.149 nan 8.300 nan 0.000 0.495 105 Q N -0.047 119.909 119.800 0.260 0.000 2.250 105 Q HA -0.050 4.290 4.340 0.001 0.000 0.200 105 Q C 0.118 176.184 176.000 0.110 0.000 0.941 105 Q CA 1.140 57.056 55.803 0.189 0.000 0.872 105 Q CB 0.307 29.161 28.738 0.194 0.000 0.965 105 Q HN 0.469 nan 8.270 nan 0.000 0.480 106 M N -1.646 117.983 119.600 0.049 0.000 4.389 106 M HA 0.495 4.976 4.480 0.001 0.000 0.505 106 M C -0.145 176.168 176.300 0.021 0.000 2.125 106 M CA -0.138 55.186 55.300 0.039 0.000 0.468 106 M CB 1.225 33.849 32.600 0.041 0.000 1.449 106 M HN 0.082 nan 8.290 nan 0.000 0.568 107 G N 0.941 109.746 108.800 0.008 0.000 2.870 107 G HA2 -0.221 3.739 3.960 0.001 0.000 0.685 107 G HA3 -0.221 3.739 3.960 0.001 0.000 0.685 107 G C 0.254 175.150 174.900 -0.006 0.000 1.556 107 G CA 0.282 45.378 45.100 -0.008 0.000 1.042 107 G HN 0.987 nan 8.290 nan 0.000 0.592 108 E N -0.288 119.902 120.200 -0.017 0.000 2.418 108 E HA -0.062 4.289 4.350 0.001 0.000 0.197 108 E C 2.051 178.656 176.600 0.008 0.000 1.026 108 E CA 1.823 58.216 56.400 -0.012 0.000 0.862 108 E CB -0.097 29.584 29.700 -0.031 0.000 0.799 108 E HN 0.624 nan 8.360 nan 0.000 0.518 109 T N -0.408 114.155 114.554 0.014 0.000 2.739 109 T HA 0.044 4.395 4.350 0.001 0.000 0.249 109 T C 1.886 176.624 174.700 0.063 0.000 1.050 109 T CA 0.759 62.877 62.100 0.029 0.000 1.165 109 T CB -0.926 67.954 68.868 0.019 0.000 0.872 109 T HN 0.343 nan 8.240 nan 0.000 0.411 110 G N 1.624 110.467 108.800 0.071 0.000 2.529 110 G HA2 -0.240 3.720 3.960 0.001 0.000 0.219 110 G HA3 -0.240 3.720 3.960 0.001 0.000 0.219 110 G C 1.714 176.756 174.900 0.235 0.000 1.177 110 G CA 1.196 46.375 45.100 0.132 0.000 0.773 110 G HN 0.376 nan 8.290 nan 0.000 0.573 111 V N 1.759 121.731 119.914 0.097 0.000 2.219 111 V HA -0.229 3.891 4.120 0.001 0.000 0.248 111 V C 3.394 179.588 176.094 0.166 0.000 1.053 111 V CA 2.477 64.784 62.300 0.012 0.000 1.009 111 V CB -1.138 30.645 31.823 -0.067 0.000 0.636 111 V HN 0.543 nan 8.190 nan 0.000 0.445 112 A N 0.048 122.932 122.820 0.107 0.000 2.054 112 A HA -0.245 4.075 4.320 0.001 0.000 0.223 112 A C 2.300 179.966 177.584 0.137 0.000 1.169 112 A CA 2.300 54.396 52.037 0.098 0.000 0.655 112 A CB -1.376 17.659 19.000 0.057 0.000 0.812 112 A HN 0.639 nan 8.150 nan 0.000 0.462 113 G N -0.297 108.615 108.800 0.187 0.000 2.639 113 G HA2 -0.167 3.793 3.960 0.001 0.000 0.216 113 G HA3 -0.167 3.793 3.960 0.001 0.000 0.216 113 G C 0.616 175.598 174.900 0.137 0.000 1.267 113 G CA 0.717 45.891 45.100 0.124 0.000 0.801 113 G HN 0.443 nan 8.290 nan 0.000 0.592 114 F N 2.714 122.661 119.950 -0.004 0.000 2.238 114 F HA -0.033 4.494 4.527 0.001 0.000 0.308 114 F C 2.166 177.965 175.800 -0.001 0.000 1.196 114 F CA 0.619 58.620 58.000 0.003 0.000 1.079 114 F CB -1.584 37.414 39.000 -0.005 0.000 1.508 114 F HN -0.006 nan 8.300 nan 0.000 0.631 115 T N -0.959 113.664 114.554 0.115 0.000 2.652 115 T HA -0.252 4.099 4.350 0.001 0.000 0.267 115 T C 1.951 176.689 174.700 0.063 0.000 1.039 115 T CA 1.780 63.923 62.100 0.071 0.000 1.153 115 T CB -0.232 68.653 68.868 0.030 0.000 0.863 115 T HN 0.548 nan 8.240 nan 0.000 0.428 116 N N 0.945 119.679 118.700 0.057 0.000 2.058 116 N HA -0.093 4.647 4.740 0.001 0.000 0.191 116 N C 2.117 177.657 175.510 0.050 0.000 1.037 116 N CA 1.446 54.521 53.050 0.043 0.000 0.848 116 N CB -0.166 38.341 38.487 0.033 0.000 1.021 116 N HN 0.269 nan 8.380 nan 0.000 0.422 117 S N 1.195 116.953 115.700 0.097 0.000 2.419 117 S HA -0.030 4.440 4.470 0.001 0.000 0.233 117 S C 1.977 176.594 174.600 0.028 0.000 1.016 117 S CA 0.661 58.916 58.200 0.092 0.000 0.974 117 S CB -0.153 63.174 63.200 0.210 0.000 0.786 117 S HN 0.258 nan 8.310 nan 0.000 0.492 118 L N 0.603 121.861 121.223 0.058 0.000 2.240 118 L HA 0.003 4.343 4.340 0.001 0.000 0.211 118 L C 2.410 179.278 176.870 -0.003 0.000 1.106 118 L CA 0.894 55.745 54.840 0.019 0.000 0.793 118 L CB -0.146 41.948 42.059 0.058 0.000 0.927 118 L HN 0.222 nan 8.230 nan 0.000 0.446 119 R N -1.132 119.369 120.500 0.001 0.000 2.127 119 R HA 0.021 4.362 4.340 0.001 0.000 0.217 119 R C 2.143 178.418 176.300 -0.041 0.000 1.074 119 R CA 0.844 56.935 56.100 -0.016 0.000 0.991 119 R CB -0.257 30.036 30.300 -0.012 0.000 0.895 119 R HN 0.204 nan 8.270 nan 0.000 0.450 120 M N 0.529 120.106 119.600 -0.038 0.000 2.132 120 M HA -0.107 4.374 4.480 0.001 0.000 0.263 120 M C 1.998 178.241 176.300 -0.094 0.000 1.065 120 M CA 1.614 56.875 55.300 -0.065 0.000 1.122 120 M CB -0.177 32.403 32.600 -0.033 0.000 1.365 120 M HN 0.121 nan 8.290 nan 0.000 0.411 121 L N -0.328 120.855 121.223 -0.067 0.000 2.042 121 L HA -0.288 4.052 4.340 0.001 0.000 0.210 121 L C 2.600 179.469 176.870 -0.002 0.000 1.076 121 L CA 1.607 56.438 54.840 -0.015 0.000 0.749 121 L CB -0.663 41.286 42.059 -0.184 0.000 0.893 121 L HN 0.419 nan 8.230 nan 0.000 0.432 122 Q N -0.348 119.426 119.800 -0.044 0.000 2.096 122 Q HA -0.240 4.100 4.340 0.001 0.000 0.204 122 Q C 1.865 177.805 176.000 -0.100 0.000 0.982 122 Q CA 1.472 57.249 55.803 -0.042 0.000 0.850 122 Q CB 0.119 28.840 28.738 -0.028 0.000 0.901 122 Q HN 0.438 nan 8.270 nan 0.000 0.422 123 Q N -0.202 119.506 119.800 -0.154 0.000 2.415 123 Q HA 0.011 4.352 4.340 0.001 0.000 0.206 123 Q C 0.068 175.839 176.000 -0.381 0.000 0.946 123 Q CA 0.435 56.115 55.803 -0.206 0.000 0.951 123 Q CB 0.718 29.356 28.738 -0.166 0.000 1.026 123 Q HN 0.266 nan 8.270 nan 0.000 0.510 124 K N -0.439 119.589 120.400 -0.620 0.000 3.500 124 K HA -0.182 4.139 4.320 0.001 0.000 0.313 124 K C -0.018 175.723 176.600 -1.431 0.000 1.338 124 K CA 0.606 56.073 56.287 -1.367 0.000 0.963 124 K CB -1.326 30.697 32.500 -0.795 0.000 1.267 124 K HN 0.162 nan 8.250 nan 0.000 0.448 125 R N 0.321 120.384 120.500 -0.729 0.000 4.154 125 R HA 0.033 4.374 4.340 0.001 0.000 0.186 125 R C 0.732 176.898 176.300 -0.222 0.000 1.750 125 R CA 0.081 55.923 56.100 -0.430 0.000 1.431 125 R CB -0.569 29.601 30.300 -0.216 0.000 1.383 125 R HN 0.296 nan 8.270 nan 0.000 0.788 126 W N 1.336 122.621 121.300 -0.025 0.000 2.194 126 W HA -0.347 4.314 4.660 0.001 0.000 0.325 126 W C 1.884 178.409 176.519 0.010 0.000 1.247 126 W CA 0.921 58.261 57.345 -0.008 0.000 1.129 126 W CB -0.382 29.087 29.460 0.014 0.000 1.146 126 W HN 0.420 nan 8.180 nan 0.000 0.471 127 D N 0.533 121.081 120.400 0.247 0.000 2.311 127 D HA -0.140 4.501 4.640 0.001 0.000 0.212 127 D C 1.947 178.302 176.300 0.091 0.000 0.972 127 D CA 1.427 55.516 54.000 0.148 0.000 0.887 127 D CB -1.130 39.737 40.800 0.112 0.000 0.915 127 D HN 0.249 nan 8.370 nan 0.000 0.497 128 A N 1.999 124.853 122.820 0.056 0.000 1.834 128 A HA -0.009 4.311 4.320 0.001 0.000 0.216 128 A C 2.575 180.189 177.584 0.050 0.000 1.203 128 A CA 2.541 54.592 52.037 0.023 0.000 0.621 128 A CB -1.180 17.806 19.000 -0.024 0.000 0.841 128 A HN 0.307 nan 8.150 nan 0.000 0.446 129 A N -0.395 122.459 122.820 0.057 0.000 1.940 129 A HA 0.097 4.418 4.320 0.001 0.000 0.219 129 A C 2.480 180.141 177.584 0.128 0.000 1.176 129 A CA 2.499 54.580 52.037 0.074 0.000 0.631 129 A CB -1.256 17.767 19.000 0.039 0.000 0.814 129 A HN 1.269 nan 8.150 nan 0.000 0.446 130 A N 0.128 123.041 122.820 0.156 0.000 1.862 130 A HA -0.037 4.284 4.320 0.001 0.000 0.217 130 A C 2.573 180.244 177.584 0.144 0.000 1.251 130 A CA 3.077 55.225 52.037 0.185 0.000 0.673 130 A CB -1.487 17.615 19.000 0.169 0.000 0.843 130 A HN 1.368 nan 8.150 nan 0.000 0.458 131 A N -0.851 122.022 122.820 0.089 0.000 1.978 131 A HA 0.132 4.453 4.320 0.001 0.000 0.220 131 A C 2.461 180.075 177.584 0.050 0.000 1.170 131 A CA 2.402 54.463 52.037 0.039 0.000 0.636 131 A CB -1.145 17.868 19.000 0.022 0.000 0.810 131 A HN 1.312 nan 8.150 nan 0.000 0.448 132 A N 0.130 123.001 122.820 0.086 0.000 1.842 132 A HA -0.156 4.165 4.320 0.001 0.000 0.217 132 A C 2.049 179.739 177.584 0.175 0.000 1.206 132 A CA 1.645 53.746 52.037 0.106 0.000 0.630 132 A CB -0.987 18.078 19.000 0.109 0.000 0.839 132 A HN 0.502 nan 8.150 nan 0.000 0.447 133 L N -0.708 120.680 121.223 0.275 0.000 2.283 133 L HA -0.309 4.032 4.340 0.001 0.000 0.217 133 L C 2.897 180.028 176.870 0.435 0.000 1.104 133 L CA 1.056 56.180 54.840 0.473 0.000 0.772 133 L CB -0.443 41.941 42.059 0.540 0.000 0.899 133 L HN 0.522 nan 8.230 nan 0.000 0.439 134 A N -0.467 122.449 122.820 0.161 0.000 1.968 134 A HA -0.022 4.299 4.320 0.001 0.000 0.217 134 A C 2.509 180.020 177.584 -0.122 0.000 1.169 134 A CA 1.205 53.161 52.037 -0.134 0.000 0.638 134 A CB -0.513 18.216 19.000 -0.453 0.000 0.812 134 A HN 0.380 nan 8.150 nan 0.000 0.446 135 A N 0.100 122.918 122.820 -0.003 0.000 2.070 135 A HA 0.354 4.674 4.320 0.001 0.000 0.220 135 A C 1.577 179.209 177.584 0.080 0.000 1.159 135 A CA 1.002 53.045 52.037 0.010 0.000 0.656 135 A CB -1.156 17.857 19.000 0.022 0.000 0.800 135 A HN 1.190 nan 8.150 nan 0.000 0.453 136 A N -1.112 121.819 122.820 0.185 0.000 2.577 136 A HA 0.353 4.674 4.320 0.001 0.000 0.233 136 A C 1.565 179.304 177.584 0.259 0.000 1.076 136 A CA 0.518 52.727 52.037 0.286 0.000 0.767 136 A CB -0.055 19.330 19.000 0.642 0.000 1.017 136 A HN 1.304 nan 8.150 nan 0.000 0.511 137 A N 0.199 123.168 122.820 0.249 0.000 2.072 137 A HA 0.087 4.407 4.320 0.001 0.000 0.216 137 A C 1.665 179.414 177.584 0.275 0.000 1.156 137 A CA 1.329 53.491 52.037 0.209 0.000 0.701 137 A CB -0.710 18.379 19.000 0.148 0.000 0.816 137 A HN 1.318 nan 8.150 nan 0.000 0.458 138 W N 0.070 121.491 121.300 0.202 0.000 2.317 138 W HA -0.322 4.339 4.660 0.001 0.000 0.318 138 W C 1.832 178.478 176.519 0.211 0.000 1.227 138 W CA 2.048 59.525 57.345 0.220 0.000 1.269 138 W CB -0.969 28.678 29.460 0.313 0.000 1.155 138 W HN 0.443 nan 8.180 nan 0.000 0.484 139 Y N 2.011 122.094 120.300 -0.360 0.000 2.384 139 Y HA -0.256 4.295 4.550 0.001 0.000 0.289 139 Y C 1.832 177.563 175.900 -0.282 0.000 1.152 139 Y CA 2.584 60.335 58.100 -0.582 0.000 1.258 139 Y CB -0.785 37.469 38.460 -0.344 0.000 0.979 139 Y HN 0.140 nan 8.280 nan 0.000 0.549 140 N N -0.435 118.298 118.700 0.055 0.000 2.220 140 N HA -0.144 4.597 4.740 0.001 0.000 0.182 140 N C 1.760 177.238 175.510 -0.055 0.000 1.023 140 N CA 1.343 54.414 53.050 0.036 0.000 0.856 140 N CB -0.181 38.374 38.487 0.114 0.000 0.997 140 N HN 0.522 nan 8.380 nan 0.000 0.429 141 Q N -0.113 119.681 119.800 -0.011 0.000 2.119 141 Q HA -0.033 4.308 4.340 0.001 0.000 0.201 141 Q C 0.415 176.383 176.000 -0.054 0.000 0.972 141 Q CA 1.521 57.327 55.803 0.005 0.000 0.847 141 Q CB -0.232 28.560 28.738 0.091 0.000 0.903 141 Q HN 0.330 nan 8.270 nan 0.000 0.433 142 T N -3.095 111.371 114.554 -0.147 0.000 3.697 142 T HA 0.289 4.640 4.350 0.001 0.000 0.260 142 T C -2.413 172.064 174.700 -0.372 0.000 0.998 142 T CA -1.531 60.464 62.100 -0.174 0.000 1.128 142 T CB 0.927 69.773 68.868 -0.037 0.000 1.082 142 T HN -0.151 nan 8.240 nan 0.000 0.541 143 P HA -0.290 nan 4.420 nan 0.000 0.222 143 P C 1.666 178.597 177.300 -0.614 0.000 1.147 143 P CA 1.448 64.029 63.100 -0.864 0.000 0.958 143 P CB 0.053 31.347 31.700 -0.677 0.000 0.788 144 N N -0.912 117.575 118.700 -0.355 0.000 2.021 144 N HA -0.218 4.523 4.740 0.001 0.000 0.198 144 N C 1.955 177.357 175.510 -0.179 0.000 1.041 144 N CA 1.515 54.428 53.050 -0.229 0.000 0.862 144 N CB -0.766 37.631 38.487 -0.149 0.000 1.048 144 N HN 0.092 nan 8.380 nan 0.000 0.427 145 R N 0.522 120.951 120.500 -0.119 0.000 2.070 145 R HA -0.079 4.262 4.340 0.001 0.000 0.232 145 R C 2.071 178.363 176.300 -0.012 0.000 1.138 145 R CA 1.557 57.660 56.100 0.006 0.000 0.936 145 R CB -0.558 29.795 30.300 0.088 0.000 0.839 145 R HN 0.222 nan 8.270 nan 0.000 0.429 146 A N 1.282 123.973 122.820 -0.216 0.000 1.940 146 A HA -0.273 4.048 4.320 0.001 0.000 0.221 146 A C 2.114 179.550 177.584 -0.246 0.000 1.190 146 A CA 2.133 53.833 52.037 -0.562 0.000 0.647 146 A CB -0.447 17.796 19.000 -1.262 0.000 0.821 146 A HN 0.411 nan 8.150 nan 0.000 0.457 147 K N -1.180 119.089 120.400 -0.217 0.000 2.001 147 K HA -0.051 4.270 4.320 0.001 0.000 0.208 147 K C 2.326 178.900 176.600 -0.042 0.000 1.048 147 K CA 1.399 57.655 56.287 -0.052 0.000 0.932 147 K CB -0.192 32.253 32.500 -0.092 0.000 0.715 147 K HN 0.366 nan 8.250 nan 0.000 0.437 148 R N 0.392 120.822 120.500 -0.117 0.000 2.170 148 R HA -0.143 4.197 4.340 0.001 0.000 0.242 148 R C 2.110 178.388 176.300 -0.037 0.000 1.145 148 R CA 1.065 57.022 56.100 -0.239 0.000 0.984 148 R CB -0.280 29.667 30.300 -0.588 0.000 0.869 148 R HN 0.040 nan 8.270 nan 0.000 0.455 149 V N 0.809 120.774 119.914 0.084 0.000 2.244 149 V HA -0.232 3.889 4.120 0.001 0.000 0.244 149 V C 2.142 178.218 176.094 -0.029 0.000 1.042 149 V CA 1.836 64.174 62.300 0.063 0.000 1.006 149 V CB -0.310 31.648 31.823 0.225 0.000 0.641 149 V HN 0.272 nan 8.190 nan 0.000 0.446 150 I N 0.578 121.238 120.570 0.151 0.000 2.264 150 I HA -0.250 3.920 4.170 0.001 0.000 0.248 150 I C 2.507 178.704 176.117 0.134 0.000 1.111 150 I CA 1.953 63.394 61.300 0.235 0.000 1.382 150 I CB -0.906 37.254 38.000 0.266 0.000 1.060 150 I HN 0.401 nan 8.210 nan 0.000 0.418 151 T N -0.309 114.277 114.554 0.052 0.000 2.746 151 T HA -0.157 4.193 4.350 0.001 0.000 0.267 151 T C 1.867 176.548 174.700 -0.032 0.000 1.039 151 T CA 1.965 64.070 62.100 0.009 0.000 1.142 151 T CB -0.729 68.117 68.868 -0.038 0.000 0.866 151 T HN 0.387 nan 8.240 nan 0.000 0.444 152 T N 2.000 116.507 114.554 -0.079 0.000 2.708 152 T HA -0.042 4.308 4.350 0.001 0.000 0.266 152 T C 1.574 176.167 174.700 -0.177 0.000 1.037 152 T CA 0.941 62.932 62.100 -0.181 0.000 1.146 152 T CB -0.586 68.131 68.868 -0.250 0.000 0.865 152 T HN 0.215 nan 8.240 nan 0.000 0.435 153 F N 1.641 121.510 119.950 -0.135 0.000 2.216 153 F HA 0.042 4.570 4.527 0.001 0.000 0.300 153 F C 2.525 178.162 175.800 -0.272 0.000 1.085 153 F CA 0.336 58.213 58.000 -0.205 0.000 1.326 153 F CB -0.556 38.424 39.000 -0.033 0.000 1.027 153 F HN 0.046 nan 8.300 nan 0.000 0.497 154 R N -0.538 120.006 120.500 0.072 0.000 2.055 154 R HA -0.115 4.226 4.340 0.001 0.000 0.228 154 R C 2.334 178.588 176.300 -0.077 0.000 1.143 154 R CA 2.095 58.236 56.100 0.067 0.000 0.945 154 R CB -0.769 29.596 30.300 0.108 0.000 0.841 154 R HN 0.377 nan 8.270 nan 0.000 0.429 155 T N -3.422 111.067 114.554 -0.109 0.000 3.044 155 T HA 0.097 4.448 4.350 0.001 0.000 0.255 155 T C 1.272 175.834 174.700 -0.230 0.000 1.073 155 T CA 0.719 62.744 62.100 -0.125 0.000 1.125 155 T CB 0.428 69.253 68.868 -0.071 0.000 0.908 155 T HN 0.418 nan 8.240 nan 0.000 0.480 156 G N 2.070 110.684 108.800 -0.311 0.000 2.273 156 G HA2 -0.191 3.769 3.960 0.001 0.000 0.280 156 G HA3 -0.191 3.769 3.960 0.001 0.000 0.280 156 G C 0.153 174.848 174.900 -0.342 0.000 1.047 156 G CA 0.678 45.549 45.100 -0.382 0.000 0.869 156 G HN 1.261 nan 8.290 nan 0.000 0.502 157 T N -4.377 109.998 114.554 -0.297 0.000 2.916 157 T HA 0.568 4.918 4.350 0.001 0.000 0.292 157 T C 0.191 174.755 174.700 -0.227 0.000 1.064 157 T CA -0.919 61.042 62.100 -0.232 0.000 1.011 157 T CB 1.397 70.215 68.868 -0.084 0.000 1.152 157 T HN 0.321 nan 8.240 nan 0.000 0.510 158 W N 1.075 122.387 121.300 0.021 0.000 3.066 158 W HA 0.283 4.943 4.660 0.001 0.000 0.442 158 W C 0.788 177.346 176.519 0.065 0.000 0.820 158 W CA -0.546 56.842 57.345 0.071 0.000 2.047 158 W CB -0.161 29.329 29.460 0.050 0.000 0.980 158 W HN 0.871 nan 8.180 nan 0.000 0.825 159 D N 0.845 121.345 120.400 0.167 0.000 2.083 159 D HA -0.168 4.473 4.640 0.001 0.000 0.199 159 D C 2.400 178.713 176.300 0.023 0.000 0.980 159 D CA 2.115 56.163 54.000 0.079 0.000 0.851 159 D CB -0.357 40.450 40.800 0.011 0.000 0.997 159 D HN 0.042 nan 8.370 nan 0.000 0.449 160 A N -0.548 122.216 122.820 -0.094 0.000 2.117 160 A HA -0.258 4.063 4.320 0.001 0.000 0.224 160 A C 1.750 179.025 177.584 -0.515 0.000 1.167 160 A CA 1.647 53.483 52.037 -0.334 0.000 0.664 160 A CB -1.125 17.579 19.000 -0.494 0.000 0.811 160 A HN 0.472 nan 8.150 nan 0.000 0.470 161 Y N -1.849 118.512 120.300 0.101 0.000 2.482 161 Y HA 0.238 4.788 4.550 0.001 0.000 0.270 161 Y C 1.219 177.130 175.900 0.018 0.000 1.152 161 Y CA 0.558 58.700 58.100 0.069 0.000 1.292 161 Y CB 0.188 38.729 38.460 0.135 0.000 1.070 161 Y HN 0.358 nan 8.280 nan 0.000 0.528 162 K N -1.355 119.101 120.400 0.094 0.000 8.028 162 K HA -0.184 4.137 4.320 0.001 0.000 0.190 162 K C -0.680 175.955 176.600 0.059 0.000 1.600 162 K CA 0.511 56.827 56.287 0.048 0.000 0.925 162 K CB -1.127 31.383 32.500 0.016 0.000 0.376 162 K HN 0.191 nan 8.250 nan 0.000 0.420 163 N N -1.783 116.934 118.700 0.027 0.000 3.199 163 N HA 0.195 4.936 4.740 0.001 0.000 0.347 163 N C -1.717 173.791 175.510 -0.004 0.000 1.298 163 N CA -0.452 52.608 53.050 0.017 0.000 0.837 163 N CB -0.310 38.196 38.487 0.032 0.000 1.934 163 N HN 0.189 nan 8.380 nan 0.000 0.373 164 L N 0.000 121.221 121.223 -0.003 0.000 2.949 164 L HA 0.000 4.340 4.340 0.001 0.000 0.249 164 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 164 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502