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 3ht9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPDLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCAAI DATA SEQUENCE NQVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPDRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.749 176.300 -0.918 0.000 1.140 1 M CA 0.000 54.717 55.300 -0.972 0.000 0.988 1 M CB 0.000 31.413 32.600 -1.979 0.000 1.302 2 N N 0.071 118.334 118.700 -0.728 0.000 3.039 2 N HA 0.553 5.296 4.740 0.005 0.000 0.257 2 N C 0.079 175.436 175.510 -0.254 0.000 1.497 2 N CA -0.851 52.007 53.050 -0.321 0.000 0.861 2 N CB 0.679 39.127 38.487 -0.065 0.000 1.479 2 N HN 0.431 nan 8.380 nan 0.000 0.547 3 I N -0.392 120.130 120.570 -0.080 0.000 2.361 3 I HA 0.036 4.209 4.170 0.005 0.000 0.251 3 I C 1.030 176.963 176.117 -0.308 0.000 1.133 3 I CA 1.312 62.494 61.300 -0.197 0.000 1.413 3 I CB -0.557 37.275 38.000 -0.281 0.000 1.073 3 I HN 0.589 nan 8.210 nan 0.000 0.424 4 F N 0.918 120.787 119.950 -0.135 0.000 2.113 4 F HA -0.132 4.398 4.527 0.005 0.000 0.297 4 F C 2.492 178.337 175.800 0.075 0.000 1.103 4 F CA 1.691 59.670 58.000 -0.035 0.000 1.248 4 F CB -0.801 38.156 39.000 -0.071 0.000 0.999 4 F HN 0.085 nan 8.300 nan 0.000 0.475 5 E N -0.109 120.147 120.200 0.093 0.000 2.153 5 E HA -0.247 4.106 4.350 0.005 0.000 0.194 5 E C 2.183 178.723 176.600 -0.101 0.000 0.988 5 E CA 1.242 57.628 56.400 -0.024 0.000 0.811 5 E CB -0.268 29.346 29.700 -0.143 0.000 0.746 5 E HN 0.440 nan 8.360 nan 0.000 0.466 6 M N 0.619 120.078 119.600 -0.235 0.000 2.077 6 M HA -0.149 4.334 4.480 0.005 0.000 0.261 6 M C 2.119 178.323 176.300 -0.161 0.000 1.070 6 M CA 1.480 56.548 55.300 -0.387 0.000 1.125 6 M CB 0.026 32.347 32.600 -0.466 0.000 1.339 6 M HN 0.118 nan 8.290 nan 0.000 0.409 7 L N -0.082 121.079 121.223 -0.104 0.000 2.141 7 L HA -0.175 4.168 4.340 0.005 0.000 0.209 7 L C 2.611 179.430 176.870 -0.084 0.000 1.094 7 L CA 0.880 55.660 54.840 -0.100 0.000 0.763 7 L CB -0.552 41.374 42.059 -0.222 0.000 0.908 7 L HN 0.338 nan 8.230 nan 0.000 0.437 8 R N 0.904 121.390 120.500 -0.023 0.000 2.081 8 R HA -0.157 4.186 4.340 0.005 0.000 0.235 8 R C 1.994 178.260 176.300 -0.057 0.000 1.131 8 R CA 1.712 57.735 56.100 -0.129 0.000 0.960 8 R CB -0.570 29.712 30.300 -0.031 0.000 0.856 8 R HN 0.265 nan 8.270 nan 0.000 0.436 9 I N 0.533 121.113 120.570 0.016 0.000 2.202 9 I HA -0.243 3.930 4.170 0.005 0.000 0.242 9 I C 1.435 177.604 176.117 0.086 0.000 1.091 9 I CA 1.631 62.975 61.300 0.074 0.000 1.368 9 I CB -0.281 37.830 38.000 0.185 0.000 1.058 9 I HN 0.196 nan 8.210 nan 0.000 0.410 10 D N 0.246 120.717 120.400 0.118 0.000 2.183 10 D HA -0.118 4.525 4.640 0.005 0.000 0.203 10 D C 2.053 178.403 176.300 0.084 0.000 0.969 10 D CA 0.994 55.071 54.000 0.129 0.000 0.842 10 D CB -0.033 40.877 40.800 0.183 0.000 0.957 10 D HN 0.334 nan 8.370 nan 0.000 0.484 11 E N -0.078 120.142 120.200 0.033 0.000 2.340 11 E HA 0.226 4.580 4.350 0.005 0.000 0.198 11 E C 1.334 177.946 176.600 0.020 0.000 0.961 11 E CA 0.458 56.894 56.400 0.061 0.000 0.905 11 E CB 0.740 30.466 29.700 0.044 0.000 0.884 11 E HN 0.178 nan 8.360 nan 0.000 0.491 12 G N 1.582 110.355 108.800 -0.045 0.000 2.782 12 G HA2 -0.216 3.747 3.960 0.005 0.000 0.228 12 G HA3 -0.216 3.747 3.960 0.005 0.000 0.228 12 G C -0.953 173.883 174.900 -0.105 0.000 1.372 12 G CA -0.126 44.927 45.100 -0.078 0.000 0.862 12 G HN 0.181 nan 8.290 nan 0.000 0.547 13 L N -0.080 121.078 121.223 -0.109 0.000 2.441 13 L HA 0.863 5.206 4.340 0.005 0.000 0.270 13 L C -0.114 176.697 176.870 -0.098 0.000 0.973 13 L CA -0.675 54.113 54.840 -0.087 0.000 0.842 13 L CB 1.624 43.637 42.059 -0.077 0.000 1.239 13 L HN 0.790 nan 8.230 nan 0.000 0.406 14 R N 5.359 125.818 120.500 -0.068 0.000 2.575 14 R HA 0.494 4.837 4.340 0.005 0.000 0.293 14 R C 0.094 176.435 176.300 0.068 0.000 0.983 14 R CA -0.726 55.328 56.100 -0.076 0.000 0.887 14 R CB 1.972 32.070 30.300 -0.336 0.000 1.184 14 R HN 0.714 nan 8.270 nan 0.000 0.445 15 L N 2.010 123.261 121.223 0.048 0.000 2.567 15 L HA 0.109 4.452 4.340 0.005 0.000 0.225 15 L C 0.515 177.437 176.870 0.088 0.000 1.119 15 L CA 0.681 55.560 54.840 0.065 0.000 0.871 15 L CB -0.265 41.814 42.059 0.033 0.000 1.036 15 L HN 0.434 nan 8.230 nan 0.000 0.459 16 K N 0.356 120.825 120.400 0.115 0.000 2.281 16 K HA 0.461 4.784 4.320 0.005 0.000 0.242 16 K C -0.389 176.340 176.600 0.216 0.000 0.971 16 K CA -0.976 55.388 56.287 0.127 0.000 0.834 16 K CB 2.260 34.812 32.500 0.086 0.000 1.181 16 K HN -0.173 nan 8.250 nan 0.000 0.435 17 I N 2.837 123.499 120.570 0.153 0.000 2.821 17 I HA -0.118 4.055 4.170 0.005 0.000 0.294 17 I C -0.235 176.042 176.117 0.267 0.000 1.210 17 I CA 0.387 61.780 61.300 0.155 0.000 1.430 17 I CB -0.422 37.601 38.000 0.037 0.000 1.356 17 I HN 0.612 nan 8.210 nan 0.000 0.563 18 Y N 4.674 125.071 120.300 0.162 0.000 2.634 18 Y HA 0.657 5.210 4.550 0.005 0.000 0.340 18 Y C -0.972 175.034 175.900 0.177 0.000 1.058 18 Y CA -1.566 56.626 58.100 0.153 0.000 1.081 18 Y CB 0.943 39.456 38.460 0.090 0.000 1.295 18 Y HN 0.242 nan 8.280 nan 0.000 0.487 19 K N 2.303 122.783 120.400 0.134 0.000 2.183 19 K HA 0.187 4.510 4.320 0.005 0.000 0.274 19 K C -0.875 175.743 176.600 0.030 0.000 1.009 19 K CA -0.806 55.447 56.287 -0.057 0.000 0.888 19 K CB 0.971 33.412 32.500 -0.098 0.000 1.078 19 K HN 0.819 nan 8.250 nan 0.000 0.459 20 D N 0.620 120.969 120.400 -0.085 0.000 2.398 20 D HA -0.076 4.567 4.640 0.005 0.000 0.264 20 D C 1.150 177.459 176.300 0.014 0.000 1.263 20 D CA -0.239 53.791 54.000 0.050 0.000 1.037 20 D CB -0.023 40.793 40.800 0.027 0.000 1.101 20 D HN 0.552 nan 8.370 nan 0.000 0.551 21 T N -3.380 111.197 114.554 0.037 0.000 3.007 21 T HA -0.106 4.247 4.350 0.005 0.000 0.270 21 T C 0.986 175.631 174.700 -0.093 0.000 1.107 21 T CA 0.774 62.873 62.100 -0.002 0.000 1.118 21 T CB -0.211 68.677 68.868 0.033 0.000 0.889 21 T HN 0.370 nan 8.240 nan 0.000 0.506 22 E N 0.782 120.868 120.200 -0.189 0.000 2.474 22 E HA 0.263 4.616 4.350 0.005 0.000 0.195 22 E C 1.562 177.757 176.600 -0.676 0.000 1.039 22 E CA 0.507 56.655 56.400 -0.419 0.000 0.881 22 E CB 0.227 29.613 29.700 -0.524 0.000 0.970 22 E HN 0.723 nan 8.360 nan 0.000 0.486 23 G N 1.126 109.659 108.800 -0.444 0.000 2.141 23 G HA2 -0.281 3.682 3.960 0.005 0.000 0.242 23 G HA3 -0.281 3.682 3.960 0.005 0.000 0.242 23 G C -0.117 174.536 174.900 -0.412 0.000 0.982 23 G CA -0.019 44.847 45.100 -0.390 0.000 0.662 23 G HN 0.292 nan 8.290 nan 0.000 0.527 24 Y N -0.532 119.642 120.300 -0.210 0.000 2.361 24 Y HA 0.573 5.125 4.550 0.003 0.000 0.332 24 Y C 0.949 176.682 175.900 -0.278 0.000 1.101 24 Y CA -1.515 56.428 58.100 -0.262 0.000 1.137 24 Y CB 0.893 39.265 38.460 -0.147 0.000 1.207 24 Y HN 0.164 nan 8.280 nan 0.000 0.463 25 Y N 1.937 122.275 120.300 0.063 0.000 2.721 25 Y HA 0.110 4.661 4.550 0.003 0.000 0.329 25 Y C 0.508 176.320 175.900 -0.147 0.000 1.211 25 Y CA 0.481 58.543 58.100 -0.062 0.000 1.512 25 Y CB 0.371 38.815 38.460 -0.025 0.000 1.249 25 Y HN 0.536 nan 8.280 nan 0.000 0.549 26 T N 4.752 119.222 114.554 -0.139 0.000 2.868 26 T HA 0.632 4.985 4.350 0.005 0.000 0.306 26 T C -1.290 173.230 174.700 -0.301 0.000 1.224 26 T CA -0.708 61.199 62.100 -0.321 0.000 1.012 26 T CB 1.980 70.483 68.868 -0.608 0.000 1.221 26 T HN 0.537 nan 8.240 nan 0.000 0.499 27 I N -0.082 120.489 120.570 0.001 0.000 3.102 27 I HA 0.618 4.791 4.170 0.005 0.000 0.310 27 I C 0.545 176.851 176.117 0.316 0.000 1.246 27 I CA 0.334 61.766 61.300 0.221 0.000 0.979 27 I CB 1.723 39.825 38.000 0.170 0.000 1.267 27 I HN 0.925 nan 8.210 nan 0.000 0.451 28 G N 4.461 113.439 108.800 0.297 0.000 2.514 28 G HA2 -0.253 3.710 3.960 0.005 0.000 0.265 28 G HA3 -0.253 3.710 3.960 0.005 0.000 0.265 28 G C -0.254 174.743 174.900 0.162 0.000 1.150 28 G CA 0.173 45.383 45.100 0.185 0.000 0.959 28 G HN 0.711 nan 8.290 nan 0.000 0.556 29 I N 2.705 123.325 120.570 0.083 0.000 2.417 29 I HA 0.475 4.648 4.170 0.005 0.000 0.283 29 I C 1.393 177.614 176.117 0.174 0.000 1.121 29 I CA 0.669 61.913 61.300 -0.094 0.000 1.211 29 I CB 0.327 37.899 38.000 -0.713 0.000 1.492 29 I HN 1.821 nan 8.210 nan 0.000 0.522 30 G N 3.107 112.093 108.800 0.311 0.000 2.283 30 G HA2 -0.347 3.616 3.960 0.005 0.000 0.280 30 G HA3 -0.347 3.616 3.960 0.005 0.000 0.280 30 G C 0.152 175.224 174.900 0.287 0.000 1.029 30 G CA 0.158 45.490 45.100 0.387 0.000 0.840 30 G HN 0.791 nan 8.290 nan 0.000 0.505 31 H N -0.406 118.764 119.070 0.166 0.000 2.911 31 H HA 0.510 5.069 4.556 0.005 0.000 0.273 31 H C 0.632 175.959 175.328 -0.003 0.000 1.157 31 H CA -0.918 55.172 56.048 0.070 0.000 1.402 31 H CB 0.380 30.203 29.762 0.102 0.000 1.463 31 H HN 0.322 nan 8.280 nan 0.000 0.475 32 L N 5.702 126.657 121.223 -0.447 0.000 2.462 32 L HA 0.066 4.409 4.340 0.005 0.000 0.272 32 L C -0.115 176.518 176.870 -0.394 0.000 1.166 32 L CA 0.508 55.156 54.840 -0.321 0.000 0.880 32 L CB 0.232 42.135 42.059 -0.259 0.000 1.142 32 L HN 0.874 nan 8.230 nan 0.000 0.473 33 L N 3.067 124.200 121.223 -0.150 0.000 2.221 33 L HA 0.257 4.600 4.340 0.005 0.000 0.202 33 L C 0.773 177.611 176.870 -0.054 0.000 1.074 33 L CA 0.742 55.551 54.840 -0.051 0.000 0.795 33 L CB 0.037 42.130 42.059 0.057 0.000 0.960 33 L HN 0.804 nan 8.230 nan 0.000 0.458 34 T N -2.055 112.474 114.554 -0.041 0.000 2.827 34 T HA 0.177 4.530 4.350 0.005 0.000 0.328 34 T C -0.430 174.182 174.700 -0.146 0.000 1.598 34 T CA -0.655 61.402 62.100 -0.071 0.000 1.043 34 T CB 1.392 70.264 68.868 0.007 0.000 1.447 34 T HN -0.023 nan 8.240 nan 0.000 0.491 35 K N 1.006 121.225 120.400 -0.300 0.000 2.426 35 K HA 0.174 4.497 4.320 0.005 0.000 0.193 35 K C 0.937 177.444 176.600 -0.157 0.000 1.028 35 K CA -0.031 55.918 56.287 -0.565 0.000 1.047 35 K CB 0.246 32.265 32.500 -0.802 0.000 0.821 35 K HN 0.466 nan 8.250 nan 0.000 0.513 36 S N 2.566 118.245 115.700 -0.036 0.000 2.549 36 S HA 0.052 4.525 4.470 0.005 0.000 0.286 36 S C -1.557 173.133 174.600 0.149 0.000 1.314 36 S CA -1.296 56.937 58.200 0.055 0.000 1.062 36 S CB 0.671 63.905 63.200 0.058 0.000 0.865 36 S HN 0.039 nan 8.310 nan 0.000 0.498 37 P HA 0.077 nan 4.420 nan 0.000 0.242 37 P C -0.243 177.230 177.300 0.288 0.000 1.197 37 P CA 0.217 63.409 63.100 0.153 0.000 0.765 37 P CB -0.160 31.591 31.700 0.085 0.000 0.936 38 D N 0.476 121.020 120.400 0.240 0.000 2.313 38 D HA 0.044 4.687 4.640 0.005 0.000 0.239 38 D C 1.055 177.410 176.300 0.091 0.000 1.142 38 D CA -0.488 53.606 54.000 0.157 0.000 0.847 38 D CB 0.756 41.600 40.800 0.074 0.000 1.082 38 D HN -0.213 nan 8.370 nan 0.000 0.480 39 L N 5.024 126.220 121.223 -0.045 0.000 2.131 39 L HA -0.090 4.253 4.340 0.005 0.000 0.210 39 L C 1.400 178.102 176.870 -0.281 0.000 1.092 39 L CA 1.542 56.102 54.840 -0.468 0.000 0.759 39 L CB -0.464 41.366 42.059 -0.381 0.000 0.903 39 L HN 0.378 nan 8.230 nan 0.000 0.435 40 N N 0.096 118.723 118.700 -0.123 0.000 2.244 40 N HA -0.084 4.659 4.740 0.005 0.000 0.183 40 N C 1.843 177.312 175.510 -0.067 0.000 1.016 40 N CA 1.328 54.328 53.050 -0.083 0.000 0.866 40 N CB -0.312 38.151 38.487 -0.042 0.000 0.980 40 N HN 0.527 nan 8.380 nan 0.000 0.430 41 A N 0.935 123.727 122.820 -0.047 0.000 1.902 41 A HA 0.028 4.351 4.320 0.005 0.000 0.217 41 A C 2.347 179.911 177.584 -0.033 0.000 1.181 41 A CA 1.825 53.849 52.037 -0.021 0.000 0.623 41 A CB -0.702 18.305 19.000 0.011 0.000 0.818 41 A HN 0.302 nan 8.150 nan 0.000 0.443 42 A N -0.216 122.558 122.820 -0.077 0.000 1.898 42 A HA -0.121 4.202 4.320 0.005 0.000 0.216 42 A C 2.099 179.634 177.584 -0.083 0.000 1.181 42 A CA 1.714 53.701 52.037 -0.083 0.000 0.620 42 A CB -0.387 18.472 19.000 -0.235 0.000 0.819 42 A HN 0.531 nan 8.150 nan 0.000 0.442 43 K N -0.433 119.896 120.400 -0.119 0.000 2.097 43 K HA -0.091 4.232 4.320 0.005 0.000 0.206 43 K C 2.423 179.001 176.600 -0.038 0.000 1.049 43 K CA 1.270 57.511 56.287 -0.076 0.000 0.933 43 K CB -0.199 32.251 32.500 -0.084 0.000 0.717 43 K HN 0.432 nan 8.250 nan 0.000 0.442 44 S N 1.003 116.683 115.700 -0.034 0.000 2.348 44 S HA -0.160 4.313 4.470 0.005 0.000 0.221 44 S C 1.788 176.386 174.600 -0.004 0.000 1.033 44 S CA 1.215 59.405 58.200 -0.017 0.000 1.010 44 S CB -0.106 63.085 63.200 -0.016 0.000 0.891 44 S HN 0.195 nan 8.310 nan 0.000 0.442 45 E N 0.953 121.154 120.200 0.002 0.000 2.097 45 E HA -0.171 4.182 4.350 0.005 0.000 0.196 45 E C 2.070 178.696 176.600 0.044 0.000 1.000 45 E CA 1.043 57.458 56.400 0.025 0.000 0.804 45 E CB -0.733 28.985 29.700 0.030 0.000 0.740 45 E HN 0.479 nan 8.360 nan 0.000 0.454 46 L N 1.878 123.121 121.223 0.033 0.000 2.017 46 L HA -0.173 4.170 4.340 0.005 0.000 0.208 46 L C 1.530 178.407 176.870 0.012 0.000 1.073 46 L CA 1.996 56.856 54.840 0.033 0.000 0.745 46 L CB -0.559 41.513 42.059 0.021 0.000 0.894 46 L HN -0.092 nan 8.230 nan 0.000 0.432 47 D N -0.419 119.983 120.400 0.003 0.000 2.144 47 D HA -0.214 4.429 4.640 0.005 0.000 0.199 47 D C 2.121 178.422 176.300 0.001 0.000 0.984 47 D CA 1.336 55.335 54.000 -0.001 0.000 0.834 47 D CB -0.092 40.706 40.800 -0.005 0.000 0.955 47 D HN 0.414 nan 8.370 nan 0.000 0.465 48 K N 0.719 121.122 120.400 0.006 0.000 2.026 48 K HA -0.094 4.229 4.320 0.005 0.000 0.208 48 K C 1.999 178.604 176.600 0.009 0.000 1.048 48 K CA 1.373 57.666 56.287 0.009 0.000 0.929 48 K CB -0.052 32.455 32.500 0.013 0.000 0.713 48 K HN 0.029 nan 8.250 nan 0.000 0.439 49 A N 0.921 123.749 122.820 0.015 0.000 1.930 49 A HA -0.088 4.235 4.320 0.005 0.000 0.217 49 A C 1.962 179.528 177.584 -0.029 0.000 1.175 49 A CA 1.203 53.239 52.037 -0.002 0.000 0.627 49 A CB -0.311 18.685 19.000 -0.006 0.000 0.815 49 A HN 0.317 nan 8.150 nan 0.000 0.443 50 I N -1.609 118.946 120.570 -0.025 0.000 3.035 50 I HA 0.106 4.279 4.170 0.005 0.000 0.271 50 I C 1.766 177.876 176.117 -0.011 0.000 1.190 50 I CA 1.371 62.657 61.300 -0.023 0.000 1.472 50 I CB -1.281 36.707 38.000 -0.019 0.000 1.116 50 I HN 0.512 nan 8.210 nan 0.000 0.443 51 G N 2.971 111.767 108.800 -0.007 0.000 2.149 51 G HA2 -0.263 3.700 3.960 0.005 0.000 0.235 51 G HA3 -0.263 3.700 3.960 0.005 0.000 0.235 51 G C 0.302 175.200 174.900 -0.003 0.000 1.018 51 G CA 0.491 45.589 45.100 -0.004 0.000 0.728 51 G HN 0.608 nan 8.290 nan 0.000 0.508 52 R N -2.336 118.162 120.500 -0.004 0.000 2.733 52 R HA 0.523 4.866 4.340 0.005 0.000 0.272 52 R C -0.966 175.332 176.300 -0.003 0.000 1.029 52 R CA -1.067 55.031 56.100 -0.003 0.000 0.888 52 R CB 0.234 30.532 30.300 -0.003 0.000 1.251 52 R HN -0.012 nan 8.270 nan 0.000 0.464 53 N N 0.194 118.892 118.700 -0.003 0.000 2.400 53 N HA 0.140 4.883 4.740 0.005 0.000 0.267 53 N C -0.157 175.351 175.510 -0.004 0.000 1.208 53 N CA -0.160 52.888 53.050 -0.004 0.000 0.951 53 N CB 0.522 39.006 38.487 -0.005 0.000 1.227 53 N HN 0.509 nan 8.380 nan 0.000 0.488 54 C N 1.029 120.327 119.300 -0.004 0.000 2.533 54 C HA 0.143 4.606 4.460 0.005 0.000 0.272 54 C C 0.458 175.447 174.990 -0.002 0.000 1.371 54 C CA -0.392 58.625 59.018 -0.001 0.000 1.758 54 C CB -1.120 26.621 27.740 0.001 0.000 1.972 54 C HN 0.777 nan 8.230 nan 0.000 0.522 55 N N 0.417 119.112 118.700 -0.007 0.000 2.725 55 N HA -0.182 4.561 4.740 0.005 0.000 0.251 55 N C 0.881 176.386 175.510 -0.008 0.000 1.031 55 N CA 1.130 54.174 53.050 -0.010 0.000 0.720 55 N CB -1.460 37.024 38.487 -0.005 0.000 0.930 55 N HN 0.854 nan 8.380 nan 0.000 0.543 56 G N -2.290 106.503 108.800 -0.011 0.000 2.166 56 G HA2 -0.300 3.663 3.960 0.005 0.000 0.260 56 G HA3 -0.300 3.663 3.960 0.005 0.000 0.260 56 G C -0.052 174.860 174.900 0.020 0.000 0.986 56 G CA 0.552 45.649 45.100 -0.006 0.000 0.683 56 G HN 0.601 nan 8.290 nan 0.000 0.527 57 V N 1.350 121.276 119.914 0.020 0.000 2.733 57 V HA 0.769 4.892 4.120 0.005 0.000 0.306 57 V C 0.332 176.440 176.094 0.025 0.000 1.084 57 V CA -0.411 61.907 62.300 0.029 0.000 0.905 57 V CB 2.007 33.844 31.823 0.022 0.000 1.010 57 V HN 0.770 nan 8.190 nan 0.000 0.424 58 I N 0.899 121.488 120.570 0.032 0.000 3.239 58 I HA 0.908 5.081 4.170 0.005 0.000 0.314 58 I C 0.186 176.317 176.117 0.023 0.000 1.126 58 I CA -0.636 60.678 61.300 0.024 0.000 0.973 58 I CB 2.593 40.608 38.000 0.024 0.000 1.252 58 I HN 0.663 nan 8.210 nan 0.000 0.463 59 T N -1.206 113.359 114.554 0.018 0.000 2.862 59 T HA 0.310 4.663 4.350 0.005 0.000 0.276 59 T C 0.756 175.468 174.700 0.020 0.000 0.974 59 T CA -0.479 61.631 62.100 0.016 0.000 0.966 59 T CB 1.760 70.635 68.868 0.011 0.000 1.072 59 T HN 0.901 nan 8.240 nan 0.000 0.538 60 K N -0.032 120.378 120.400 0.017 0.000 2.097 60 K HA -0.144 4.179 4.320 0.005 0.000 0.205 60 K C 1.379 177.996 176.600 0.028 0.000 1.050 60 K CA 1.621 57.920 56.287 0.020 0.000 0.938 60 K CB -0.352 32.155 32.500 0.012 0.000 0.718 60 K HN 0.582 nan 8.250 nan 0.000 0.442 61 D N 1.007 121.420 120.400 0.021 0.000 2.097 61 D HA -0.154 4.489 4.640 0.005 0.000 0.195 61 D C 1.697 178.015 176.300 0.031 0.000 0.989 61 D CA 1.323 55.337 54.000 0.023 0.000 0.827 61 D CB -0.087 40.720 40.800 0.012 0.000 0.966 61 D HN 0.376 nan 8.370 nan 0.000 0.456 62 E N 0.477 120.691 120.200 0.023 0.000 2.077 62 E HA -0.112 4.241 4.350 0.005 0.000 0.193 62 E C 2.108 178.727 176.600 0.032 0.000 0.989 62 E CA 0.956 57.368 56.400 0.019 0.000 0.800 62 E CB -0.078 29.627 29.700 0.007 0.000 0.746 62 E HN 0.206 nan 8.360 nan 0.000 0.452 63 A N 1.520 124.368 122.820 0.046 0.000 1.908 63 A HA -0.267 4.056 4.320 0.005 0.000 0.218 63 A C 1.931 179.596 177.584 0.135 0.000 1.181 63 A CA 1.668 53.748 52.037 0.072 0.000 0.627 63 A CB -0.430 18.606 19.000 0.060 0.000 0.818 63 A HN 0.172 nan 8.150 nan 0.000 0.445 64 E N -0.746 119.535 120.200 0.135 0.000 2.152 64 E HA -0.148 4.205 4.350 0.005 0.000 0.192 64 E C 2.045 178.767 176.600 0.203 0.000 0.983 64 E CA 1.070 57.602 56.400 0.220 0.000 0.818 64 E CB -0.068 29.718 29.700 0.143 0.000 0.758 64 E HN 0.671 nan 8.360 nan 0.000 0.467 65 K N 1.125 121.593 120.400 0.114 0.000 2.002 65 K HA -0.147 4.176 4.320 0.005 0.000 0.209 65 K C 2.092 178.755 176.600 0.104 0.000 1.048 65 K CA 1.017 57.353 56.287 0.081 0.000 0.930 65 K CB -0.056 32.465 32.500 0.036 0.000 0.714 65 K HN 0.063 nan 8.250 nan 0.000 0.438 66 L N 0.277 121.547 121.223 0.079 0.000 2.042 66 L HA -0.199 4.144 4.340 0.005 0.000 0.210 66 L C 2.507 179.537 176.870 0.266 0.000 1.076 66 L CA 1.101 55.973 54.840 0.053 0.000 0.749 66 L CB -0.612 41.350 42.059 -0.162 0.000 0.893 66 L HN 0.231 nan 8.230 nan 0.000 0.432 67 F N 1.656 121.706 119.950 0.167 0.000 2.069 67 F HA -0.277 4.253 4.527 0.005 0.000 0.298 67 F C 2.538 178.526 175.800 0.314 0.000 1.113 67 F CA 1.836 60.003 58.000 0.278 0.000 1.214 67 F CB -0.693 38.457 39.000 0.251 0.000 0.978 67 F HN 0.126 nan 8.300 nan 0.000 0.474 68 N N 0.597 119.438 118.700 0.235 0.000 2.104 68 N HA -0.224 4.519 4.740 0.005 0.000 0.190 68 N C 1.855 177.443 175.510 0.131 0.000 1.024 68 N CA 1.860 55.018 53.050 0.180 0.000 0.853 68 N CB -0.405 38.144 38.487 0.103 0.000 1.008 68 N HN 0.543 nan 8.380 nan 0.000 0.424 69 Q N -0.249 119.628 119.800 0.128 0.000 2.084 69 Q HA -0.122 4.221 4.340 0.005 0.000 0.202 69 Q C 1.286 177.352 176.000 0.110 0.000 0.978 69 Q CA 1.474 57.337 55.803 0.100 0.000 0.844 69 Q CB -0.046 28.742 28.738 0.084 0.000 0.898 69 Q HN 0.408 nan 8.270 nan 0.000 0.426 70 D N -0.222 120.287 120.400 0.182 0.000 2.117 70 D HA -0.112 4.531 4.640 0.005 0.000 0.198 70 D C 2.012 178.426 176.300 0.190 0.000 0.982 70 D CA 0.880 54.993 54.000 0.189 0.000 0.828 70 D CB -0.199 40.789 40.800 0.314 0.000 0.967 70 D HN 0.038 nan 8.370 nan 0.000 0.464 71 V N 1.390 121.394 119.914 0.150 0.000 2.255 71 V HA -0.244 3.879 4.120 0.005 0.000 0.247 71 V C 1.909 177.982 176.094 -0.035 0.000 1.051 71 V CA 1.862 64.134 62.300 -0.046 0.000 1.018 71 V CB -0.512 30.966 31.823 -0.575 0.000 0.641 71 V HN 0.035 nan 8.190 nan 0.000 0.445 72 D N 0.369 120.768 120.400 -0.000 0.000 2.104 72 D HA -0.149 4.494 4.640 0.005 0.000 0.194 72 D C 2.184 178.484 176.300 -0.001 0.000 0.994 72 D CA 1.749 55.757 54.000 0.012 0.000 0.830 72 D CB -0.408 40.417 40.800 0.041 0.000 0.959 72 D HN 0.430 nan 8.370 nan 0.000 0.452 73 A N 0.573 123.399 122.820 0.009 0.000 1.930 73 A HA -0.001 4.322 4.320 0.005 0.000 0.217 73 A C 2.261 179.826 177.584 -0.032 0.000 1.175 73 A CA 2.047 54.078 52.037 -0.010 0.000 0.627 73 A CB -0.770 18.227 19.000 -0.004 0.000 0.815 73 A HN 0.231 nan 8.150 nan 0.000 0.443 74 A N -0.351 122.458 122.820 -0.018 0.000 1.865 74 A HA -0.068 4.255 4.320 0.005 0.000 0.217 74 A C 2.246 179.778 177.584 -0.086 0.000 1.191 74 A CA 1.997 54.017 52.037 -0.029 0.000 0.623 74 A CB -1.097 17.938 19.000 0.057 0.000 0.826 74 A HN 0.417 nan 8.150 nan 0.000 0.444 75 V N 0.227 120.086 119.914 -0.092 0.000 2.255 75 V HA -0.255 3.868 4.120 0.005 0.000 0.247 75 V C 2.742 178.732 176.094 -0.173 0.000 1.051 75 V CA 2.153 64.354 62.300 -0.166 0.000 1.018 75 V CB -0.848 30.922 31.823 -0.087 0.000 0.641 75 V HN 0.451 nan 8.190 nan 0.000 0.445 76 R N 0.577 121.021 120.500 -0.094 0.000 2.120 76 R HA -0.073 4.270 4.340 0.005 0.000 0.234 76 R C 2.410 178.658 176.300 -0.086 0.000 1.123 76 R CA 1.394 57.450 56.100 -0.074 0.000 0.975 76 R CB -1.474 28.803 30.300 -0.038 0.000 0.866 76 R HN 0.586 nan 8.270 nan 0.000 0.446 77 G N 1.019 109.766 108.800 -0.089 0.000 2.418 77 G HA2 -0.205 3.758 3.960 0.005 0.000 0.217 77 G HA3 -0.205 3.758 3.960 0.005 0.000 0.217 77 G C 1.647 176.481 174.900 -0.110 0.000 1.158 77 G CA 0.474 45.523 45.100 -0.085 0.000 0.771 77 G HN 0.228 nan 8.290 nan 0.000 0.545 78 I N 0.567 121.034 120.570 -0.171 0.000 2.127 78 I HA -0.185 3.988 4.170 0.005 0.000 0.241 78 I C 2.660 178.663 176.117 -0.191 0.000 1.075 78 I CA 0.930 62.094 61.300 -0.226 0.000 1.334 78 I CB -0.214 37.515 38.000 -0.452 0.000 1.040 78 I HN 0.114 nan 8.210 nan 0.000 0.405 79 L N -0.078 121.020 121.223 -0.207 0.000 2.265 79 L HA -0.176 4.167 4.340 0.005 0.000 0.215 79 L C 2.451 179.288 176.870 -0.055 0.000 1.117 79 L CA 1.136 55.909 54.840 -0.110 0.000 0.782 79 L CB -0.577 41.431 42.059 -0.085 0.000 0.914 79 L HN 0.204 nan 8.230 nan 0.000 0.441 80 R N -0.495 119.970 120.500 -0.058 0.000 2.275 80 R HA 0.029 4.372 4.340 0.005 0.000 0.199 80 R C 0.685 176.968 176.300 -0.029 0.000 0.989 80 R CA -0.046 56.033 56.100 -0.036 0.000 1.016 80 R CB -0.022 30.256 30.300 -0.036 0.000 0.918 80 R HN 0.214 nan 8.270 nan 0.000 0.473 81 N N 0.612 119.290 118.700 -0.036 0.000 2.426 81 N HA 0.097 4.840 4.740 0.005 0.000 0.257 81 N C 0.372 175.877 175.510 -0.009 0.000 1.002 81 N CA 0.025 53.060 53.050 -0.025 0.000 0.942 81 N CB 1.704 40.171 38.487 -0.034 0.000 1.112 81 N HN 0.023 nan 8.380 nan 0.000 0.499 82 A N 4.503 127.321 122.820 -0.003 0.000 2.024 82 A HA -0.140 4.183 4.320 0.005 0.000 0.220 82 A C 1.906 179.497 177.584 0.013 0.000 1.164 82 A CA 1.440 53.481 52.037 0.006 0.000 0.643 82 A CB -0.036 18.966 19.000 0.004 0.000 0.806 82 A HN 0.756 nan 8.150 nan 0.000 0.451 83 K N -0.907 119.500 120.400 0.012 0.000 2.211 83 K HA 0.241 4.564 4.320 0.005 0.000 0.201 83 K C 1.612 178.230 176.600 0.029 0.000 1.052 83 K CA 0.631 56.929 56.287 0.019 0.000 0.973 83 K CB -0.057 32.453 32.500 0.017 0.000 0.766 83 K HN 0.448 nan 8.250 nan 0.000 0.466 84 L N 0.589 121.827 121.223 0.024 0.000 2.202 84 L HA 0.023 4.366 4.340 0.005 0.000 0.205 84 L C 2.450 179.365 176.870 0.074 0.000 1.083 84 L CA 0.573 55.436 54.840 0.039 0.000 0.790 84 L CB -0.259 41.801 42.059 0.000 0.000 0.942 84 L HN 0.076 nan 8.230 nan 0.000 0.452 85 K N 1.017 121.446 120.400 0.049 0.000 2.009 85 K HA -0.164 4.159 4.320 0.005 0.000 0.210 85 K C -0.505 176.175 176.600 0.134 0.000 1.049 85 K CA 1.703 58.040 56.287 0.083 0.000 0.929 85 K CB -0.824 31.701 32.500 0.042 0.000 0.714 85 K HN 0.171 nan 8.250 nan 0.000 0.440 86 P HA -0.103 nan 4.420 nan 0.000 0.218 86 P C 1.562 178.918 177.300 0.094 0.000 1.149 86 P CA 1.031 64.179 63.100 0.080 0.000 0.817 86 P CB -0.024 31.706 31.700 0.049 0.000 0.785 87 V N -0.774 119.204 119.914 0.108 0.000 2.307 87 V HA -0.241 3.882 4.120 0.005 0.000 0.245 87 V C 2.627 178.819 176.094 0.164 0.000 1.045 87 V CA 1.677 64.046 62.300 0.116 0.000 1.024 87 V CB -1.650 30.235 31.823 0.103 0.000 0.651 87 V HN -0.028 nan 8.190 nan 0.000 0.449 88 Y N 1.583 121.923 120.300 0.066 0.000 2.165 88 Y HA -0.259 4.294 4.550 0.005 0.000 0.286 88 Y C 2.299 178.239 175.900 0.066 0.000 1.155 88 Y CA 2.106 60.250 58.100 0.074 0.000 1.164 88 Y CB -0.309 38.182 38.460 0.052 0.000 0.978 88 Y HN 0.290 nan 8.280 nan 0.000 0.513 89 D N -0.840 119.656 120.400 0.159 0.000 2.264 89 D HA -0.136 4.507 4.640 0.005 0.000 0.208 89 D C 2.373 178.679 176.300 0.009 0.000 0.966 89 D CA 1.373 55.409 54.000 0.060 0.000 0.864 89 D CB -0.333 40.534 40.800 0.112 0.000 0.933 89 D HN 0.501 nan 8.370 nan 0.000 0.499 90 S N -0.565 115.157 115.700 0.036 0.000 2.461 90 S HA -0.011 4.462 4.470 0.005 0.000 0.228 90 S C 1.035 175.671 174.600 0.060 0.000 1.005 90 S CA -0.014 58.214 58.200 0.045 0.000 0.942 90 S CB -0.182 63.051 63.200 0.055 0.000 0.776 90 S HN 0.102 nan 8.310 nan 0.000 0.514 91 L N 3.140 124.376 121.223 0.022 0.000 2.418 91 L HA 0.336 4.679 4.340 0.005 0.000 0.265 91 L C 0.647 177.484 176.870 -0.056 0.000 1.143 91 L CA -0.866 53.995 54.840 0.035 0.000 0.809 91 L CB 0.456 42.510 42.059 -0.008 0.000 1.124 91 L HN 0.400 nan 8.230 nan 0.000 0.456 92 D N 1.353 121.727 120.400 -0.044 0.000 2.384 92 D HA 0.065 4.708 4.640 0.005 0.000 0.244 92 D C 0.761 176.972 176.300 -0.149 0.000 1.251 92 D CA -0.116 53.832 54.000 -0.086 0.000 0.961 92 D CB 1.273 42.020 40.800 -0.088 0.000 1.116 92 D HN 0.566 nan 8.370 nan 0.000 0.484 93 A N 0.529 123.277 122.820 -0.120 0.000 1.902 93 A HA -0.094 4.229 4.320 0.005 0.000 0.217 93 A C 2.407 179.906 177.584 -0.143 0.000 1.181 93 A CA 1.465 53.438 52.037 -0.106 0.000 0.623 93 A CB -0.890 18.095 19.000 -0.026 0.000 0.818 93 A HN 0.437 nan 8.150 nan 0.000 0.443 94 V N 0.083 119.863 119.914 -0.223 0.000 2.295 94 V HA -0.268 3.855 4.120 0.005 0.000 0.246 94 V C 2.602 178.383 176.094 -0.521 0.000 1.049 94 V CA 2.225 64.237 62.300 -0.480 0.000 1.024 94 V CB -0.863 30.544 31.823 -0.693 0.000 0.648 94 V HN 0.518 nan 8.190 nan 0.000 0.447 95 R N -0.256 120.003 120.500 -0.402 0.000 2.120 95 R HA -0.097 4.246 4.340 0.005 0.000 0.234 95 R C 2.523 178.680 176.300 -0.238 0.000 1.123 95 R CA 1.159 57.057 56.100 -0.337 0.000 0.975 95 R CB -0.353 29.818 30.300 -0.215 0.000 0.866 95 R HN 0.492 nan 8.270 nan 0.000 0.446 96 R N -0.006 120.364 120.500 -0.217 0.000 2.105 96 R HA -0.148 4.195 4.340 0.005 0.000 0.239 96 R C 2.370 178.646 176.300 -0.040 0.000 1.135 96 R CA 1.540 57.521 56.100 -0.198 0.000 0.967 96 R CB -0.476 29.555 30.300 -0.447 0.000 0.861 96 R HN 0.287 nan 8.270 nan 0.000 0.442 97 C N 0.008 119.234 119.300 -0.124 0.000 2.429 97 C HA -0.066 4.397 4.460 0.005 0.000 0.277 97 C C 2.952 177.833 174.990 -0.183 0.000 1.262 97 C CA 0.682 59.654 59.018 -0.077 0.000 1.733 97 C CB -0.994 26.775 27.740 0.047 0.000 2.010 97 C HN 0.588 nan 8.230 nan 0.000 0.483 98 A N 0.688 123.256 122.820 -0.420 0.000 1.908 98 A HA -0.029 4.294 4.320 0.005 0.000 0.218 98 A C 2.365 179.645 177.584 -0.508 0.000 1.181 98 A CA 2.277 53.887 52.037 -0.712 0.000 0.627 98 A CB -0.905 17.139 19.000 -1.593 0.000 0.818 98 A HN 0.595 nan 8.150 nan 0.000 0.445 99 A N -0.220 122.482 122.820 -0.197 0.000 1.902 99 A HA -0.056 4.267 4.320 0.005 0.000 0.217 99 A C 2.112 179.760 177.584 0.107 0.000 1.181 99 A CA 1.515 53.685 52.037 0.221 0.000 0.623 99 A CB -0.589 18.667 19.000 0.426 0.000 0.818 99 A HN 0.503 nan 8.150 nan 0.000 0.443 100 I N -0.025 120.594 120.570 0.082 0.000 2.252 100 I HA -0.244 3.929 4.170 0.005 0.000 0.245 100 I C 2.498 178.641 176.117 0.043 0.000 1.102 100 I CA 1.289 62.616 61.300 0.045 0.000 1.385 100 I CB -0.439 37.572 38.000 0.019 0.000 1.064 100 I HN 0.401 nan 8.210 nan 0.000 0.414 101 N N 0.950 119.648 118.700 -0.005 0.000 2.069 101 N HA -0.262 4.481 4.740 0.005 0.000 0.191 101 N C 1.901 177.462 175.510 0.086 0.000 1.031 101 N CA 1.748 54.814 53.050 0.026 0.000 0.852 101 N CB -0.142 38.351 38.487 0.009 0.000 1.018 101 N HN 0.422 nan 8.380 nan 0.000 0.423 102 Q N 0.035 119.835 119.800 -0.001 0.000 2.050 102 Q HA -0.089 4.254 4.340 0.005 0.000 0.202 102 Q C 2.113 178.017 176.000 -0.159 0.000 0.980 102 Q CA 1.430 57.127 55.803 -0.178 0.000 0.840 102 Q CB 0.141 28.695 28.738 -0.307 0.000 0.898 102 Q HN 0.210 nan 8.270 nan 0.000 0.424 103 V N 0.460 120.334 119.914 -0.068 0.000 2.343 103 V HA -0.248 3.875 4.120 0.005 0.000 0.247 103 V C 1.930 178.035 176.094 0.018 0.000 1.051 103 V CA 1.815 64.083 62.300 -0.053 0.000 1.036 103 V CB -0.700 31.093 31.823 -0.049 0.000 0.654 103 V HN 0.395 nan 8.190 nan 0.000 0.451 104 F N 0.625 120.544 119.950 -0.053 0.000 2.091 104 F HA -0.329 4.201 4.527 0.006 0.000 0.299 104 F C 2.663 178.471 175.800 0.013 0.000 1.103 104 F CA 2.575 60.572 58.000 -0.005 0.000 1.228 104 F CB -0.133 38.884 39.000 0.029 0.000 0.984 104 F HN 0.132 nan 8.300 nan 0.000 0.477 105 Q N 0.030 120.009 119.800 0.298 0.000 2.049 105 Q HA -0.194 4.149 4.340 0.005 0.000 0.198 105 Q C 1.930 177.968 176.000 0.063 0.000 0.971 105 Q CA 2.074 58.007 55.803 0.216 0.000 0.833 105 Q CB -0.082 28.804 28.738 0.246 0.000 0.896 105 Q HN 0.633 nan 8.270 nan 0.000 0.434 106 M N -2.065 117.515 119.600 -0.033 0.000 2.337 106 M HA 0.411 4.894 4.480 0.005 0.000 0.256 106 M C 0.685 176.947 176.300 -0.064 0.000 1.075 106 M CA 0.349 55.615 55.300 -0.056 0.000 1.024 106 M CB 1.056 33.576 32.600 -0.134 0.000 1.429 106 M HN 0.116 nan 8.290 nan 0.000 0.497 107 G N 1.875 110.625 108.800 -0.083 0.000 2.846 107 G HA2 -0.216 3.747 3.960 0.005 0.000 0.660 107 G HA3 -0.216 3.747 3.960 0.005 0.000 0.660 107 G C -0.095 174.758 174.900 -0.079 0.000 1.464 107 G CA 0.074 45.123 45.100 -0.084 0.000 0.891 107 G HN 0.574 nan 8.290 nan 0.000 0.552 108 E N -0.306 119.853 120.200 -0.068 0.000 2.085 108 E HA -0.187 4.166 4.350 0.005 0.000 0.194 108 E C 2.882 179.464 176.600 -0.029 0.000 0.994 108 E CA 2.175 58.543 56.400 -0.054 0.000 0.801 108 E CB -0.214 29.457 29.700 -0.048 0.000 0.743 108 E HN 0.889 nan 8.360 nan 0.000 0.453 109 T N -1.468 113.072 114.554 -0.022 0.000 2.803 109 T HA -0.146 4.207 4.350 0.005 0.000 0.269 109 T C 2.022 176.739 174.700 0.027 0.000 1.052 109 T CA 1.296 63.397 62.100 0.001 0.000 1.136 109 T CB -0.682 68.184 68.868 -0.003 0.000 0.864 109 T HN 0.217 nan 8.240 nan 0.000 0.467 110 G N 0.788 109.595 108.800 0.012 0.000 2.404 110 G HA2 -0.065 3.898 3.960 0.005 0.000 0.215 110 G HA3 -0.065 3.898 3.960 0.005 0.000 0.215 110 G C 1.498 176.446 174.900 0.081 0.000 1.174 110 G CA 0.765 45.891 45.100 0.043 0.000 0.780 110 G HN 0.519 nan 8.290 nan 0.000 0.537 111 V N 1.478 121.369 119.914 -0.038 0.000 3.510 111 V HA 0.168 4.291 4.120 0.005 0.000 0.270 111 V C 2.730 178.909 176.094 0.141 0.000 1.201 111 V CA 0.983 63.227 62.300 -0.092 0.000 1.166 111 V CB -0.153 31.542 31.823 -0.213 0.000 0.825 111 V HN 0.472 nan 8.190 nan 0.000 0.484 112 A N 0.682 123.591 122.820 0.147 0.000 1.975 112 A HA 0.103 4.426 4.320 0.005 0.000 0.215 112 A C 2.288 179.952 177.584 0.133 0.000 1.170 112 A CA 1.207 53.311 52.037 0.112 0.000 0.656 112 A CB -0.584 18.453 19.000 0.062 0.000 0.821 112 A HN 0.515 nan 8.150 nan 0.000 0.449 113 G N -1.863 107.047 108.800 0.184 0.000 2.708 113 G HA2 0.046 4.009 3.960 0.005 0.000 0.210 113 G HA3 0.046 4.009 3.960 0.005 0.000 0.210 113 G C 0.545 175.375 174.900 -0.116 0.000 1.141 113 G CA 0.324 45.440 45.100 0.026 0.000 0.788 113 G HN 0.396 nan 8.290 nan 0.000 0.531 114 F N 0.857 120.797 119.950 -0.016 0.000 2.668 114 F HA 0.230 4.760 4.527 0.005 0.000 0.297 114 F C 2.165 177.947 175.800 -0.031 0.000 1.124 114 F CA -0.324 57.661 58.000 -0.025 0.000 1.353 114 F CB -0.084 38.884 39.000 -0.054 0.000 0.992 114 F HN -0.061 nan 8.300 nan 0.000 0.524 115 T N -0.037 114.561 114.554 0.073 0.000 2.624 115 T HA -0.253 4.100 4.350 0.005 0.000 0.268 115 T C 1.966 176.675 174.700 0.015 0.000 1.041 115 T CA 1.992 64.113 62.100 0.036 0.000 1.159 115 T CB -0.150 68.724 68.868 0.010 0.000 0.863 115 T HN 0.272 nan 8.240 nan 0.000 0.434 116 N N 0.939 119.633 118.700 -0.011 0.000 2.120 116 N HA -0.022 4.721 4.740 0.005 0.000 0.188 116 N C 2.214 177.720 175.510 -0.007 0.000 1.024 116 N CA 1.037 54.075 53.050 -0.020 0.000 0.852 116 N CB -0.612 37.851 38.487 -0.040 0.000 1.003 116 N HN 0.277 nan 8.380 nan 0.000 0.424 117 S N 1.351 117.063 115.700 0.021 0.000 2.368 117 S HA 0.038 4.511 4.470 0.005 0.000 0.225 117 S C 2.156 176.752 174.600 -0.007 0.000 1.030 117 S CA 0.573 58.793 58.200 0.033 0.000 0.999 117 S CB -0.260 63.023 63.200 0.137 0.000 0.844 117 S HN 0.230 nan 8.310 nan 0.000 0.459 118 L N 1.071 122.305 121.223 0.019 0.000 2.012 118 L HA -0.158 4.185 4.340 0.005 0.000 0.210 118 L C 2.740 179.604 176.870 -0.009 0.000 1.073 118 L CA 1.545 56.386 54.840 0.002 0.000 0.748 118 L CB -0.518 41.561 42.059 0.032 0.000 0.891 118 L HN 0.278 nan 8.230 nan 0.000 0.431 119 R N 0.307 120.800 120.500 -0.012 0.000 2.083 119 R HA -0.200 4.143 4.340 0.005 0.000 0.237 119 R C 2.323 178.589 176.300 -0.057 0.000 1.137 119 R CA 1.750 57.833 56.100 -0.028 0.000 0.951 119 R CB -0.183 30.101 30.300 -0.026 0.000 0.851 119 R HN 0.276 nan 8.270 nan 0.000 0.434 120 M N 0.319 119.884 119.600 -0.059 0.000 2.175 120 M HA -0.142 4.341 4.480 0.005 0.000 0.264 120 M C 2.222 178.436 176.300 -0.144 0.000 1.063 120 M CA 1.411 56.655 55.300 -0.094 0.000 1.119 120 M CB -0.131 32.433 32.600 -0.060 0.000 1.377 120 M HN 0.206 nan 8.290 nan 0.000 0.415 121 L N -0.323 120.856 121.223 -0.074 0.000 2.017 121 L HA -0.253 4.090 4.340 0.005 0.000 0.208 121 L C 2.649 179.474 176.870 -0.076 0.000 1.073 121 L CA 1.521 56.360 54.840 -0.000 0.000 0.745 121 L CB -0.696 41.388 42.059 0.042 0.000 0.894 121 L HN 0.390 nan 8.230 nan 0.000 0.432 122 Q N -0.098 119.673 119.800 -0.049 0.000 2.135 122 Q HA -0.276 4.067 4.340 0.005 0.000 0.204 122 Q C 2.097 178.015 176.000 -0.135 0.000 0.981 122 Q CA 1.697 57.471 55.803 -0.050 0.000 0.856 122 Q CB 0.046 28.771 28.738 -0.021 0.000 0.902 122 Q HN 0.533 nan 8.270 nan 0.000 0.425 123 Q N -0.229 119.458 119.800 -0.189 0.000 2.472 123 Q HA -0.030 4.313 4.340 0.005 0.000 0.208 123 Q C -0.297 175.458 176.000 -0.409 0.000 0.958 123 Q CA 0.408 56.074 55.803 -0.230 0.000 0.932 123 Q CB 0.345 28.974 28.738 -0.183 0.000 1.007 123 Q HN 0.219 nan 8.270 nan 0.000 0.508 124 K N 0.109 120.076 120.400 -0.721 0.000 3.129 124 K HA -0.205 4.118 4.320 0.005 0.000 0.273 124 K C -0.647 175.148 176.600 -1.340 0.000 1.123 124 K CA 0.502 55.838 56.287 -1.585 0.000 0.800 124 K CB -1.344 30.564 32.500 -0.987 0.000 1.238 124 K HN 0.256 nan 8.250 nan 0.000 0.492 125 R N 0.401 120.458 120.500 -0.737 0.000 3.701 125 R HA 0.069 4.412 4.340 0.005 0.000 0.210 125 R C 0.728 176.906 176.300 -0.204 0.000 1.598 125 R CA -0.180 55.686 56.100 -0.390 0.000 1.427 125 R CB -0.261 29.912 30.300 -0.212 0.000 1.339 125 R HN 0.303 nan 8.270 nan 0.000 0.720 126 W N 0.412 121.718 121.300 0.009 0.000 2.358 126 W HA -0.159 4.504 4.660 0.005 0.000 0.303 126 W C 1.250 177.784 176.519 0.025 0.000 1.208 126 W CA 0.251 57.610 57.345 0.023 0.000 1.274 126 W CB 0.094 29.574 29.460 0.033 0.000 1.138 126 W HN 0.381 nan 8.180 nan 0.000 0.515 127 D N 0.162 120.700 120.400 0.229 0.000 2.123 127 D HA -0.130 4.513 4.640 0.005 0.000 0.200 127 D C 1.777 178.130 176.300 0.088 0.000 0.976 127 D CA 1.317 55.401 54.000 0.140 0.000 0.831 127 D CB -0.436 40.420 40.800 0.095 0.000 0.974 127 D HN 0.208 nan 8.370 nan 0.000 0.469 128 E N 0.561 120.792 120.200 0.052 0.000 2.085 128 E HA -0.158 4.195 4.350 0.005 0.000 0.194 128 E C 2.073 178.693 176.600 0.033 0.000 0.994 128 E CA 1.127 57.539 56.400 0.021 0.000 0.801 128 E CB -0.087 29.605 29.700 -0.014 0.000 0.743 128 E HN 0.210 nan 8.360 nan 0.000 0.453 129 A N 1.448 124.302 122.820 0.056 0.000 1.883 129 A HA -0.179 4.144 4.320 0.005 0.000 0.217 129 A C 2.409 180.047 177.584 0.090 0.000 1.186 129 A CA 1.896 53.971 52.037 0.062 0.000 0.624 129 A CB -0.833 18.227 19.000 0.100 0.000 0.822 129 A HN 0.311 nan 8.150 nan 0.000 0.444 130 A N -0.681 122.218 122.820 0.132 0.000 1.902 130 A HA -0.007 4.316 4.320 0.005 0.000 0.217 130 A C 2.247 179.874 177.584 0.072 0.000 1.181 130 A CA 1.807 53.929 52.037 0.140 0.000 0.623 130 A CB -1.010 18.080 19.000 0.149 0.000 0.818 130 A HN 0.408 nan 8.150 nan 0.000 0.443 131 V N 1.221 121.158 119.914 0.038 0.000 2.287 131 V HA -0.294 3.829 4.120 0.005 0.000 0.248 131 V C 2.530 178.614 176.094 -0.016 0.000 1.053 131 V CA 2.253 64.547 62.300 -0.011 0.000 1.027 131 V CB -0.916 30.901 31.823 -0.010 0.000 0.646 131 V HN 0.763 nan 8.190 nan 0.000 0.447 132 N N -0.010 118.698 118.700 0.013 0.000 2.188 132 N HA -0.115 4.628 4.740 0.005 0.000 0.184 132 N C 1.907 177.452 175.510 0.058 0.000 1.018 132 N CA 1.273 54.329 53.050 0.009 0.000 0.858 132 N CB -0.044 38.447 38.487 0.005 0.000 0.989 132 N HN 0.435 nan 8.380 nan 0.000 0.426 133 L N 0.882 122.194 121.223 0.150 0.000 2.042 133 L HA -0.134 4.209 4.340 0.005 0.000 0.210 133 L C 2.500 179.588 176.870 0.363 0.000 1.076 133 L CA 1.368 56.432 54.840 0.374 0.000 0.749 133 L CB -0.401 41.925 42.059 0.445 0.000 0.893 133 L HN 0.170 nan 8.230 nan 0.000 0.432 134 A N -0.564 122.295 122.820 0.065 0.000 2.119 134 A HA -0.105 4.218 4.320 0.005 0.000 0.217 134 A C 1.316 178.787 177.584 -0.189 0.000 1.153 134 A CA 0.699 52.565 52.037 -0.285 0.000 0.692 134 A CB -0.297 18.253 19.000 -0.750 0.000 0.799 134 A HN 0.265 nan 8.150 nan 0.000 0.458 135 K N 1.820 122.185 120.400 -0.058 0.000 2.480 135 K HA 0.220 4.543 4.320 0.005 0.000 0.241 135 K C -0.535 176.072 176.600 0.012 0.000 1.261 135 K CA 0.289 56.554 56.287 -0.036 0.000 1.193 135 K CB -0.246 32.222 32.500 -0.054 0.000 1.598 135 K HN 0.503 nan 8.250 nan 0.000 0.278 136 S N -1.245 114.524 115.700 0.116 0.000 2.547 136 S HA 0.266 4.739 4.470 0.005 0.000 0.270 136 S C 0.515 175.268 174.600 0.256 0.000 1.150 136 S CA -1.180 57.130 58.200 0.184 0.000 0.850 136 S CB 1.945 65.374 63.200 0.382 0.000 1.118 136 S HN 0.468 nan 8.310 nan 0.000 0.461 137 R N 0.119 120.758 120.500 0.231 0.000 2.083 137 R HA -0.142 4.201 4.340 0.005 0.000 0.237 137 R C 1.874 178.363 176.300 0.315 0.000 1.137 137 R CA 2.227 58.461 56.100 0.222 0.000 0.951 137 R CB -0.579 29.835 30.300 0.190 0.000 0.851 137 R HN 0.788 nan 8.270 nan 0.000 0.434 138 W N 0.813 122.253 121.300 0.234 0.000 2.280 138 W HA -0.360 4.303 4.660 0.004 0.000 0.332 138 W C 1.996 178.639 176.519 0.207 0.000 1.300 138 W CA 2.269 59.760 57.345 0.242 0.000 1.274 138 W CB -1.245 28.433 29.460 0.362 0.000 1.141 138 W HN 0.259 nan 8.180 nan 0.000 0.474 139 Y N 1.350 121.625 120.300 -0.041 0.000 2.145 139 Y HA -0.259 4.294 4.550 0.005 0.000 0.286 139 Y C 2.284 178.089 175.900 -0.159 0.000 1.145 139 Y CA 2.795 60.702 58.100 -0.321 0.000 1.148 139 Y CB -1.001 37.361 38.460 -0.162 0.000 0.981 139 Y HN 0.053 nan 8.280 nan 0.000 0.507 140 N N -0.582 118.182 118.700 0.106 0.000 2.244 140 N HA -0.170 4.573 4.740 0.005 0.000 0.183 140 N C 1.623 177.102 175.510 -0.051 0.000 1.016 140 N CA 1.327 54.402 53.050 0.042 0.000 0.866 140 N CB -0.063 38.490 38.487 0.111 0.000 0.980 140 N HN 0.374 nan 8.380 nan 0.000 0.430 141 Q N -0.542 119.245 119.800 -0.022 0.000 2.163 141 Q HA 0.058 4.401 4.340 0.005 0.000 0.198 141 Q C 0.439 176.393 176.000 -0.077 0.000 0.954 141 Q CA 1.031 56.822 55.803 -0.019 0.000 0.851 141 Q CB 0.058 28.826 28.738 0.050 0.000 0.928 141 Q HN 0.431 nan 8.270 nan 0.000 0.459 142 T N -1.842 112.618 114.554 -0.157 0.000 3.410 142 T HA 0.297 4.650 4.350 0.005 0.000 0.328 142 T C -2.335 172.114 174.700 -0.419 0.000 1.567 142 T CA -1.541 60.441 62.100 -0.196 0.000 1.626 142 T CB 1.422 70.254 68.868 -0.060 0.000 0.939 142 T HN -0.102 nan 8.240 nan 0.000 0.656 143 P HA -0.013 nan 4.420 nan 0.000 0.217 143 P C 0.787 177.755 177.300 -0.554 0.000 1.151 143 P CA 0.972 63.563 63.100 -0.848 0.000 0.828 143 P CB 0.345 31.616 31.700 -0.716 0.000 0.788 144 D N -0.342 119.869 120.400 -0.315 0.000 2.097 144 D HA -0.129 4.514 4.640 0.005 0.000 0.197 144 D C 2.196 178.387 176.300 -0.182 0.000 0.984 144 D CA 0.869 54.745 54.000 -0.206 0.000 0.826 144 D CB -0.539 40.178 40.800 -0.137 0.000 0.973 144 D HN 0.093 nan 8.370 nan 0.000 0.460 145 R N 0.782 121.189 120.500 -0.155 0.000 2.070 145 R HA -0.089 4.254 4.340 0.005 0.000 0.233 145 R C 2.123 178.362 176.300 -0.102 0.000 1.137 145 R CA 1.433 57.493 56.100 -0.066 0.000 0.945 145 R CB -0.294 30.026 30.300 0.033 0.000 0.845 145 R HN 0.108 nan 8.270 nan 0.000 0.430 146 A N 1.448 124.045 122.820 -0.370 0.000 1.908 146 A HA -0.183 4.140 4.320 0.005 0.000 0.218 146 A C 2.070 179.512 177.584 -0.236 0.000 1.181 146 A CA 1.601 53.227 52.037 -0.684 0.000 0.627 146 A CB -0.369 17.730 19.000 -1.501 0.000 0.818 146 A HN 0.340 nan 8.150 nan 0.000 0.445 147 K N -0.690 119.618 120.400 -0.154 0.000 2.103 147 K HA -0.155 4.168 4.320 0.005 0.000 0.207 147 K C 2.322 178.929 176.600 0.012 0.000 1.048 147 K CA 1.488 57.791 56.287 0.028 0.000 0.930 147 K CB -0.203 32.301 32.500 0.005 0.000 0.716 147 K HN 0.426 nan 8.250 nan 0.000 0.444 148 R N 0.378 120.844 120.500 -0.056 0.000 2.073 148 R HA -0.098 4.245 4.340 0.005 0.000 0.234 148 R C 2.355 178.717 176.300 0.104 0.000 1.134 148 R CA 1.279 57.310 56.100 -0.115 0.000 0.952 148 R CB -0.395 29.669 30.300 -0.394 0.000 0.850 148 R HN 0.012 nan 8.270 nan 0.000 0.433 149 V N 1.368 121.415 119.914 0.222 0.000 2.358 149 V HA -0.215 3.908 4.120 0.005 0.000 0.246 149 V C 2.278 178.542 176.094 0.284 0.000 1.047 149 V CA 1.624 64.101 62.300 0.295 0.000 1.035 149 V CB -0.366 31.761 31.823 0.507 0.000 0.658 149 V HN 0.272 nan 8.190 nan 0.000 0.452 150 I N 0.052 120.854 120.570 0.387 0.000 2.208 150 I HA -0.256 3.917 4.170 0.005 0.000 0.245 150 I C 2.552 178.823 176.117 0.257 0.000 1.097 150 I CA 1.864 63.419 61.300 0.425 0.000 1.363 150 I CB -0.708 37.481 38.000 0.315 0.000 1.051 150 I HN 0.306 nan 8.210 nan 0.000 0.413 151 T N 0.161 114.801 114.554 0.144 0.000 2.759 151 T HA -0.176 4.177 4.350 0.005 0.000 0.269 151 T C 1.876 176.586 174.700 0.017 0.000 1.042 151 T CA 2.054 64.197 62.100 0.071 0.000 1.140 151 T CB -0.337 68.551 68.868 0.034 0.000 0.864 151 T HN 0.413 nan 8.240 nan 0.000 0.455 152 T N 1.365 115.919 114.554 -0.001 0.000 2.777 152 T HA 0.009 4.362 4.350 0.005 0.000 0.266 152 T C 1.615 176.174 174.700 -0.235 0.000 1.040 152 T CA 1.006 62.999 62.100 -0.178 0.000 1.141 152 T CB -0.551 68.186 68.868 -0.219 0.000 0.868 152 T HN 0.391 nan 8.240 nan 0.000 0.444 153 F N 1.127 121.027 119.950 -0.083 0.000 2.171 153 F HA -0.031 4.499 4.527 0.005 0.000 0.300 153 F C 2.786 178.468 175.800 -0.197 0.000 1.090 153 F CA 0.885 58.820 58.000 -0.109 0.000 1.293 153 F CB -0.126 38.919 39.000 0.075 0.000 1.013 153 F HN -0.028 nan 8.300 nan 0.000 0.486 154 R N 0.310 120.879 120.500 0.115 0.000 2.092 154 R HA -0.147 4.196 4.340 0.005 0.000 0.231 154 R C 1.988 178.183 176.300 -0.176 0.000 1.119 154 R CA 2.005 58.140 56.100 0.057 0.000 0.970 154 R CB -0.363 30.003 30.300 0.109 0.000 0.864 154 R HN 0.364 nan 8.270 nan 0.000 0.440 155 T N -4.692 109.728 114.554 -0.223 0.000 2.990 155 T HA 0.207 4.560 4.350 0.005 0.000 0.249 155 T C 1.217 175.705 174.700 -0.354 0.000 1.039 155 T CA 0.443 62.398 62.100 -0.243 0.000 1.036 155 T CB 0.658 69.448 68.868 -0.130 0.000 0.994 155 T HN 0.356 nan 8.240 nan 0.000 0.489 156 G N 2.220 110.751 108.800 -0.447 0.000 2.258 156 G HA2 -0.223 3.740 3.960 0.005 0.000 0.274 156 G HA3 -0.223 3.740 3.960 0.005 0.000 0.274 156 G C 0.216 174.870 174.900 -0.410 0.000 1.021 156 G CA 0.859 45.678 45.100 -0.470 0.000 0.798 156 G HN 1.243 nan 8.290 nan 0.000 0.507 157 T N -4.730 109.605 114.554 -0.364 0.000 2.910 157 T HA 0.593 4.946 4.350 0.005 0.000 0.287 157 T C 0.362 174.861 174.700 -0.335 0.000 1.050 157 T CA -0.667 61.264 62.100 -0.282 0.000 1.011 157 T CB 1.426 70.236 68.868 -0.098 0.000 1.195 157 T HN 0.278 nan 8.240 nan 0.000 0.540 158 W N 0.249 121.555 121.300 0.011 0.000 3.305 158 W HA 0.274 4.937 4.660 0.005 0.000 0.392 158 W C 0.839 177.421 176.519 0.104 0.000 1.121 158 W CA -0.569 56.820 57.345 0.074 0.000 1.909 158 W CB -0.008 29.479 29.460 0.045 0.000 1.065 158 W HN 0.747 nan 8.180 nan 0.000 0.714 159 D N 0.981 121.502 120.400 0.202 0.000 2.172 159 D HA -0.235 4.408 4.640 0.005 0.000 0.196 159 D C 2.208 178.572 176.300 0.106 0.000 0.999 159 D CA 1.867 55.943 54.000 0.125 0.000 0.856 159 D CB -0.395 40.437 40.800 0.053 0.000 0.934 159 D HN 0.191 nan 8.370 nan 0.000 0.453 160 A N -1.023 121.857 122.820 0.100 0.000 2.206 160 A HA -0.077 4.246 4.320 0.005 0.000 0.211 160 A C 1.084 178.523 177.584 -0.243 0.000 1.158 160 A CA 0.560 52.545 52.037 -0.085 0.000 0.761 160 A CB -0.399 18.502 19.000 -0.165 0.000 0.801 160 A HN 0.287 nan 8.150 nan 0.000 0.473 161 Y N -0.734 119.650 120.300 0.139 0.000 2.481 161 Y HA 0.258 4.811 4.550 0.005 0.000 0.247 161 Y C 0.599 176.532 175.900 0.056 0.000 1.151 161 Y CA 0.318 58.485 58.100 0.111 0.000 1.238 161 Y CB 0.314 38.876 38.460 0.170 0.000 1.179 161 Y HN 0.385 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.493 120.400 0.155 0.000 2.780 162 K HA 0.000 4.323 4.320 0.005 0.000 0.191 162 K CA 0.000 56.335 56.287 0.080 0.000 0.838 162 K CB 0.000 32.523 32.500 0.037 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543