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 3hu9_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 0.000 175.804 176.300 -0.827 0.000 1.140 1 M CA 0.000 54.752 55.300 -0.914 0.000 0.988 1 M CB 0.000 31.577 32.600 -1.706 0.000 1.302 2 N N 2.081 120.395 118.700 -0.643 0.000 3.039 2 N HA 0.503 5.246 4.740 0.005 0.000 0.257 2 N C -0.101 175.283 175.510 -0.210 0.000 1.497 2 N CA -0.809 52.088 53.050 -0.255 0.000 0.861 2 N CB 0.286 38.748 38.487 -0.041 0.000 1.479 2 N HN 0.540 nan 8.380 nan 0.000 0.547 3 I N -0.373 120.164 120.570 -0.055 0.000 2.264 3 I HA 0.024 4.197 4.170 0.005 0.000 0.248 3 I C 1.044 176.994 176.117 -0.278 0.000 1.111 3 I CA 1.353 62.551 61.300 -0.170 0.000 1.382 3 I CB -0.543 37.307 38.000 -0.249 0.000 1.060 3 I HN 0.597 nan 8.210 nan 0.000 0.418 4 F N 0.934 120.803 119.950 -0.134 0.000 2.146 4 F HA -0.137 4.393 4.527 0.005 0.000 0.298 4 F C 2.497 178.340 175.800 0.073 0.000 1.096 4 F CA 1.696 59.665 58.000 -0.051 0.000 1.275 4 F CB -0.733 38.217 39.000 -0.083 0.000 1.008 4 F HN 0.103 nan 8.300 nan 0.000 0.480 5 E N -0.134 120.124 120.200 0.096 0.000 2.110 5 E HA -0.248 4.105 4.350 0.005 0.000 0.193 5 E C 2.214 178.748 176.600 -0.110 0.000 0.988 5 E CA 1.220 57.605 56.400 -0.025 0.000 0.804 5 E CB -0.276 29.337 29.700 -0.146 0.000 0.745 5 E HN 0.425 nan 8.360 nan 0.000 0.458 6 M N 0.672 120.121 119.600 -0.251 0.000 2.067 6 M HA -0.179 4.304 4.480 0.005 0.000 0.260 6 M C 2.143 178.350 176.300 -0.155 0.000 1.069 6 M CA 1.513 56.580 55.300 -0.388 0.000 1.117 6 M CB 0.006 32.322 32.600 -0.473 0.000 1.334 6 M HN 0.126 nan 8.290 nan 0.000 0.407 7 L N -0.280 120.887 121.223 -0.093 0.000 2.141 7 L HA -0.185 4.158 4.340 0.005 0.000 0.209 7 L C 2.607 179.429 176.870 -0.079 0.000 1.094 7 L CA 0.884 55.673 54.840 -0.086 0.000 0.763 7 L CB -0.553 41.398 42.059 -0.180 0.000 0.908 7 L HN 0.324 nan 8.230 nan 0.000 0.437 8 R N 0.935 121.423 120.500 -0.020 0.000 2.091 8 R HA -0.165 4.178 4.340 0.005 0.000 0.238 8 R C 1.988 178.254 176.300 -0.057 0.000 1.136 8 R CA 1.732 57.756 56.100 -0.126 0.000 0.959 8 R CB -0.604 29.675 30.300 -0.035 0.000 0.856 8 R HN 0.278 nan 8.270 nan 0.000 0.437 9 I N 0.478 121.056 120.570 0.013 0.000 2.179 9 I HA -0.254 3.919 4.170 0.005 0.000 0.242 9 I C 1.486 177.649 176.117 0.077 0.000 1.088 9 I CA 1.665 63.005 61.300 0.067 0.000 1.357 9 I CB -0.330 37.779 38.000 0.182 0.000 1.051 9 I HN 0.196 nan 8.210 nan 0.000 0.409 10 D N 0.321 120.788 120.400 0.112 0.000 2.178 10 D HA -0.126 4.517 4.640 0.005 0.000 0.202 10 D C 2.044 178.389 176.300 0.076 0.000 0.974 10 D CA 1.035 55.107 54.000 0.120 0.000 0.841 10 D CB -0.059 40.847 40.800 0.175 0.000 0.953 10 D HN 0.337 nan 8.370 nan 0.000 0.478 11 E N -0.076 120.140 120.200 0.026 0.000 2.389 11 E HA 0.224 4.577 4.350 0.005 0.000 0.199 11 E C 1.327 177.929 176.600 0.004 0.000 0.978 11 E CA 0.409 56.839 56.400 0.050 0.000 0.912 11 E CB 0.763 30.486 29.700 0.039 0.000 0.907 11 E HN 0.182 nan 8.360 nan 0.000 0.494 12 G N 1.603 110.372 108.800 -0.053 0.000 2.750 12 G HA2 -0.225 3.738 3.960 0.005 0.000 0.228 12 G HA3 -0.225 3.738 3.960 0.005 0.000 0.228 12 G C -0.912 173.923 174.900 -0.109 0.000 1.367 12 G CA -0.108 44.941 45.100 -0.085 0.000 0.871 12 G HN 0.186 nan 8.290 nan 0.000 0.560 13 L N -0.052 121.105 121.223 -0.110 0.000 2.482 13 L HA 0.838 5.181 4.340 0.005 0.000 0.269 13 L C -0.137 176.679 176.870 -0.089 0.000 0.967 13 L CA -0.602 54.188 54.840 -0.084 0.000 0.851 13 L CB 1.581 43.596 42.059 -0.073 0.000 1.242 13 L HN 0.796 nan 8.230 nan 0.000 0.404 14 R N 5.277 125.743 120.500 -0.058 0.000 2.575 14 R HA 0.506 4.849 4.340 0.005 0.000 0.293 14 R C 0.063 176.411 176.300 0.081 0.000 0.983 14 R CA -0.731 55.334 56.100 -0.057 0.000 0.887 14 R CB 2.006 32.134 30.300 -0.286 0.000 1.184 14 R HN 0.701 nan 8.270 nan 0.000 0.445 15 L N 1.408 122.666 121.223 0.058 0.000 2.567 15 L HA 0.186 4.529 4.340 0.005 0.000 0.225 15 L C 0.194 177.119 176.870 0.092 0.000 1.119 15 L CA 0.780 55.663 54.840 0.071 0.000 0.871 15 L CB -0.034 42.048 42.059 0.038 0.000 1.036 15 L HN 0.348 nan 8.230 nan 0.000 0.459 16 K N 0.530 121.001 120.400 0.118 0.000 2.208 16 K HA 0.472 4.795 4.320 0.005 0.000 0.247 16 K C -0.314 176.413 176.600 0.212 0.000 0.953 16 K CA -0.906 55.456 56.287 0.125 0.000 0.837 16 K CB 2.526 35.083 32.500 0.096 0.000 1.131 16 K HN -0.111 nan 8.250 nan 0.000 0.431 17 I N 3.383 124.044 120.570 0.151 0.000 2.826 17 I HA -0.126 4.047 4.170 0.005 0.000 0.295 17 I C -0.164 176.110 176.117 0.263 0.000 1.213 17 I CA 0.533 61.923 61.300 0.150 0.000 1.436 17 I CB -0.342 37.682 38.000 0.040 0.000 1.348 17 I HN 0.564 nan 8.210 nan 0.000 0.570 18 Y N 4.289 124.689 120.300 0.167 0.000 2.669 18 Y HA 0.658 5.212 4.550 0.006 0.000 0.335 18 Y C -1.069 174.936 175.900 0.175 0.000 1.116 18 Y CA -1.587 56.604 58.100 0.152 0.000 1.081 18 Y CB 0.932 39.445 38.460 0.090 0.000 1.297 18 Y HN 0.247 nan 8.280 nan 0.000 0.484 19 K N 2.240 122.749 120.400 0.182 0.000 2.183 19 K HA 0.199 4.522 4.320 0.005 0.000 0.274 19 K C -0.814 175.844 176.600 0.097 0.000 1.009 19 K CA -0.834 55.442 56.287 -0.018 0.000 0.888 19 K CB 0.992 33.433 32.500 -0.098 0.000 1.078 19 K HN 0.811 nan 8.250 nan 0.000 0.459 20 D N 0.736 121.124 120.400 -0.020 0.000 2.356 20 D HA -0.088 4.555 4.640 0.005 0.000 0.258 20 D C 1.143 177.468 176.300 0.041 0.000 1.279 20 D CA -0.111 53.950 54.000 0.102 0.000 1.016 20 D CB -0.032 40.813 40.800 0.076 0.000 1.107 20 D HN 0.561 nan 8.370 nan 0.000 0.544 21 T N -3.319 111.268 114.554 0.055 0.000 2.962 21 T HA -0.107 4.246 4.350 0.005 0.000 0.270 21 T C 1.034 175.689 174.700 -0.075 0.000 1.088 21 T CA 0.794 62.900 62.100 0.010 0.000 1.127 21 T CB -0.219 68.674 68.868 0.042 0.000 0.883 21 T HN 0.386 nan 8.240 nan 0.000 0.493 22 E N 0.885 120.993 120.200 -0.154 0.000 2.474 22 E HA 0.262 4.615 4.350 0.005 0.000 0.195 22 E C 1.537 177.741 176.600 -0.660 0.000 1.039 22 E CA 0.480 56.658 56.400 -0.370 0.000 0.881 22 E CB 0.160 29.620 29.700 -0.399 0.000 0.970 22 E HN 0.734 nan 8.360 nan 0.000 0.486 23 G N 1.157 109.698 108.800 -0.432 0.000 2.141 23 G HA2 -0.291 3.672 3.960 0.005 0.000 0.242 23 G HA3 -0.291 3.672 3.960 0.005 0.000 0.242 23 G C -0.094 174.546 174.900 -0.433 0.000 0.982 23 G CA -0.018 44.840 45.100 -0.405 0.000 0.662 23 G HN 0.316 nan 8.290 nan 0.000 0.527 24 Y N -0.469 119.713 120.300 -0.198 0.000 2.323 24 Y HA 0.554 5.106 4.550 0.003 0.000 0.331 24 Y C 0.974 176.720 175.900 -0.256 0.000 1.092 24 Y CA -1.459 56.499 58.100 -0.236 0.000 1.150 24 Y CB 0.846 39.231 38.460 -0.126 0.000 1.200 24 Y HN 0.174 nan 8.280 nan 0.000 0.472 25 Y N 1.989 122.332 120.300 0.073 0.000 2.620 25 Y HA 0.120 4.672 4.550 0.003 0.000 0.330 25 Y C 0.521 176.334 175.900 -0.145 0.000 1.186 25 Y CA 0.437 58.503 58.100 -0.057 0.000 1.467 25 Y CB 0.451 38.898 38.460 -0.022 0.000 1.262 25 Y HN 0.529 nan 8.280 nan 0.000 0.550 26 T N 4.657 119.113 114.554 -0.163 0.000 2.868 26 T HA 0.649 5.002 4.350 0.005 0.000 0.306 26 T C -1.292 173.176 174.700 -0.387 0.000 1.224 26 T CA -0.713 61.169 62.100 -0.363 0.000 1.012 26 T CB 2.024 70.507 68.868 -0.642 0.000 1.221 26 T HN 0.547 nan 8.240 nan 0.000 0.499 27 I N -0.284 120.247 120.570 -0.066 0.000 3.093 27 I HA 0.592 4.766 4.170 0.005 0.000 0.308 27 I C 0.581 176.883 176.117 0.309 0.000 1.303 27 I CA 0.317 61.726 61.300 0.181 0.000 0.975 27 I CB 1.689 39.778 38.000 0.149 0.000 1.286 27 I HN 0.921 nan 8.210 nan 0.000 0.459 28 G N 4.272 113.255 108.800 0.305 0.000 2.531 28 G HA2 -0.272 3.691 3.960 0.005 0.000 0.274 28 G HA3 -0.272 3.691 3.960 0.005 0.000 0.274 28 G C -0.121 174.884 174.900 0.175 0.000 1.159 28 G CA 0.283 45.499 45.100 0.194 0.000 0.969 28 G HN 0.726 nan 8.290 nan 0.000 0.554 29 I N 2.735 123.360 120.570 0.091 0.000 2.325 29 I HA 0.465 4.638 4.170 0.005 0.000 0.285 29 I C 1.421 177.648 176.117 0.184 0.000 1.128 29 I CA 0.680 61.934 61.300 -0.077 0.000 1.261 29 I CB 0.119 37.719 38.000 -0.666 0.000 1.529 29 I HN 1.789 nan 8.210 nan 0.000 0.557 30 G N 2.791 111.781 108.800 0.318 0.000 2.249 30 G HA2 -0.343 3.620 3.960 0.005 0.000 0.273 30 G HA3 -0.343 3.620 3.960 0.005 0.000 0.273 30 G C 0.137 175.211 174.900 0.291 0.000 1.036 30 G CA 0.051 45.382 45.100 0.386 0.000 0.824 30 G HN 0.764 nan 8.290 nan 0.000 0.504 31 H N -0.379 118.792 119.070 0.168 0.000 2.934 31 H HA 0.507 5.066 4.556 0.005 0.000 0.273 31 H C 0.679 176.004 175.328 -0.005 0.000 1.121 31 H CA -0.822 55.270 56.048 0.072 0.000 1.451 31 H CB 0.408 30.228 29.762 0.097 0.000 1.469 31 H HN 0.350 nan 8.280 nan 0.000 0.476 32 L N 5.768 126.728 121.223 -0.438 0.000 2.462 32 L HA 0.051 4.394 4.340 0.005 0.000 0.272 32 L C -0.074 176.580 176.870 -0.361 0.000 1.166 32 L CA 0.499 55.152 54.840 -0.312 0.000 0.880 32 L CB 0.239 42.143 42.059 -0.259 0.000 1.142 32 L HN 0.865 nan 8.230 nan 0.000 0.473 33 L N 3.080 124.231 121.223 -0.120 0.000 2.200 33 L HA 0.241 4.584 4.340 0.005 0.000 0.200 33 L C 0.821 177.669 176.870 -0.037 0.000 1.072 33 L CA 0.778 55.606 54.840 -0.021 0.000 0.787 33 L CB -0.059 42.036 42.059 0.061 0.000 0.957 33 L HN 0.800 nan 8.230 nan 0.000 0.459 34 T N -1.986 112.550 114.554 -0.029 0.000 2.827 34 T HA 0.185 4.538 4.350 0.005 0.000 0.328 34 T C -0.492 174.133 174.700 -0.125 0.000 1.598 34 T CA -0.654 61.412 62.100 -0.058 0.000 1.043 34 T CB 1.441 70.317 68.868 0.014 0.000 1.447 34 T HN -0.014 nan 8.240 nan 0.000 0.491 35 K N 1.022 121.261 120.400 -0.269 0.000 2.404 35 K HA 0.207 4.530 4.320 0.005 0.000 0.194 35 K C 0.852 177.390 176.600 -0.103 0.000 1.023 35 K CA -0.087 55.899 56.287 -0.501 0.000 1.094 35 K CB 0.322 32.343 32.500 -0.799 0.000 0.841 35 K HN 0.436 nan 8.250 nan 0.000 0.523 36 S N 2.404 118.103 115.700 -0.001 0.000 2.549 36 S HA 0.059 4.532 4.470 0.005 0.000 0.286 36 S C -1.515 173.191 174.600 0.177 0.000 1.314 36 S CA -1.325 56.923 58.200 0.079 0.000 1.062 36 S CB 0.655 63.900 63.200 0.074 0.000 0.865 36 S HN 0.065 nan 8.310 nan 0.000 0.498 37 P HA 0.075 nan 4.420 nan 0.000 0.245 37 P C -0.247 177.237 177.300 0.306 0.000 1.212 37 P CA 0.189 63.398 63.100 0.182 0.000 0.774 37 P CB -0.117 31.643 31.700 0.101 0.000 0.999 38 D N 0.617 121.158 120.400 0.235 0.000 2.347 38 D HA 0.035 4.678 4.640 0.005 0.000 0.235 38 D C 1.103 177.440 176.300 0.062 0.000 1.149 38 D CA -0.490 53.595 54.000 0.141 0.000 0.850 38 D CB 0.736 41.576 40.800 0.067 0.000 1.061 38 D HN -0.213 nan 8.370 nan 0.000 0.487 39 L N 5.188 126.371 121.223 -0.067 0.000 2.127 39 L HA -0.137 4.206 4.340 0.005 0.000 0.211 39 L C 1.442 178.149 176.870 -0.273 0.000 1.089 39 L CA 1.609 56.168 54.840 -0.468 0.000 0.757 39 L CB -0.507 41.327 42.059 -0.374 0.000 0.899 39 L HN 0.394 nan 8.230 nan 0.000 0.434 40 N N 0.072 118.699 118.700 -0.122 0.000 2.244 40 N HA -0.111 4.632 4.740 0.005 0.000 0.183 40 N C 1.830 177.299 175.510 -0.068 0.000 1.016 40 N CA 1.403 54.404 53.050 -0.082 0.000 0.866 40 N CB -0.320 38.142 38.487 -0.041 0.000 0.980 40 N HN 0.535 nan 8.380 nan 0.000 0.430 41 A N 1.044 123.835 122.820 -0.049 0.000 1.930 41 A HA 0.054 4.377 4.320 0.005 0.000 0.217 41 A C 2.379 179.942 177.584 -0.036 0.000 1.175 41 A CA 1.744 53.767 52.037 -0.024 0.000 0.627 41 A CB -0.683 18.322 19.000 0.008 0.000 0.815 41 A HN 0.302 nan 8.150 nan 0.000 0.443 42 A N -0.099 122.673 122.820 -0.081 0.000 1.902 42 A HA -0.156 4.167 4.320 0.005 0.000 0.217 42 A C 2.105 179.637 177.584 -0.086 0.000 1.181 42 A CA 1.808 53.790 52.037 -0.091 0.000 0.623 42 A CB -0.419 18.427 19.000 -0.256 0.000 0.818 42 A HN 0.536 nan 8.150 nan 0.000 0.443 43 K N -0.061 120.268 120.400 -0.118 0.000 2.097 43 K HA -0.076 4.247 4.320 0.005 0.000 0.206 43 K C 2.366 178.943 176.600 -0.039 0.000 1.049 43 K CA 1.453 57.694 56.287 -0.076 0.000 0.933 43 K CB -0.183 32.268 32.500 -0.081 0.000 0.717 43 K HN 0.431 nan 8.250 nan 0.000 0.442 44 S N 1.166 116.845 115.700 -0.034 0.000 2.356 44 S HA -0.133 4.340 4.470 0.005 0.000 0.223 44 S C 1.717 176.313 174.600 -0.006 0.000 1.032 44 S CA 1.157 59.346 58.200 -0.018 0.000 1.005 44 S CB -0.155 63.036 63.200 -0.016 0.000 0.867 44 S HN 0.268 nan 8.310 nan 0.000 0.449 45 E N 1.023 121.223 120.200 -0.001 0.000 2.085 45 E HA -0.121 4.232 4.350 0.005 0.000 0.194 45 E C 2.123 178.743 176.600 0.034 0.000 0.994 45 E CA 0.637 57.049 56.400 0.020 0.000 0.801 45 E CB -0.574 29.142 29.700 0.027 0.000 0.743 45 E HN 0.346 nan 8.360 nan 0.000 0.453 46 L N 1.947 123.185 121.223 0.024 0.000 2.012 46 L HA -0.184 4.159 4.340 0.005 0.000 0.210 46 L C 1.545 178.418 176.870 0.005 0.000 1.073 46 L CA 1.990 56.843 54.840 0.023 0.000 0.748 46 L CB -0.563 41.503 42.059 0.012 0.000 0.891 46 L HN -0.086 nan 8.230 nan 0.000 0.431 47 D N -0.444 119.955 120.400 -0.001 0.000 2.144 47 D HA -0.221 4.423 4.640 0.005 0.000 0.199 47 D C 2.139 178.438 176.300 -0.003 0.000 0.984 47 D CA 1.375 55.372 54.000 -0.004 0.000 0.834 47 D CB -0.093 40.703 40.800 -0.007 0.000 0.955 47 D HN 0.421 nan 8.370 nan 0.000 0.465 48 K N 0.614 121.015 120.400 0.002 0.000 2.057 48 K HA -0.059 4.264 4.320 0.005 0.000 0.206 48 K C 1.951 178.553 176.600 0.004 0.000 1.050 48 K CA 1.235 57.524 56.287 0.004 0.000 0.935 48 K CB -0.001 32.504 32.500 0.009 0.000 0.715 48 K HN 0.026 nan 8.250 nan 0.000 0.439 49 A N 0.950 123.774 122.820 0.006 0.000 1.930 49 A HA -0.062 4.261 4.320 0.005 0.000 0.217 49 A C 1.921 179.484 177.584 -0.034 0.000 1.175 49 A CA 1.073 53.102 52.037 -0.013 0.000 0.627 49 A CB -0.258 18.724 19.000 -0.031 0.000 0.815 49 A HN 0.299 nan 8.150 nan 0.000 0.443 50 I N -1.686 118.867 120.570 -0.028 0.000 3.035 50 I HA 0.122 4.295 4.170 0.005 0.000 0.271 50 I C 1.782 177.891 176.117 -0.013 0.000 1.190 50 I CA 1.388 62.673 61.300 -0.025 0.000 1.472 50 I CB -1.307 36.681 38.000 -0.021 0.000 1.116 50 I HN 0.509 nan 8.210 nan 0.000 0.443 51 G N 2.803 111.597 108.800 -0.009 0.000 2.132 51 G HA2 -0.248 3.715 3.960 0.005 0.000 0.228 51 G HA3 -0.248 3.715 3.960 0.005 0.000 0.228 51 G C 0.329 175.226 174.900 -0.005 0.000 1.000 51 G CA 0.414 45.511 45.100 -0.005 0.000 0.693 51 G HN 0.597 nan 8.290 nan 0.000 0.515 52 R N -2.174 118.323 120.500 -0.005 0.000 2.733 52 R HA 0.566 4.909 4.340 0.005 0.000 0.272 52 R C -1.228 175.069 176.300 -0.005 0.000 1.029 52 R CA -1.111 54.986 56.100 -0.004 0.000 0.888 52 R CB 0.215 30.513 30.300 -0.003 0.000 1.251 52 R HN -0.036 nan 8.270 nan 0.000 0.464 53 N N 0.224 118.921 118.700 -0.004 0.000 2.402 53 N HA 0.173 4.916 4.740 0.005 0.000 0.259 53 N C -0.210 175.297 175.510 -0.005 0.000 1.167 53 N CA -0.339 52.708 53.050 -0.005 0.000 0.949 53 N CB 0.668 39.152 38.487 -0.005 0.000 1.212 53 N HN 0.523 nan 8.380 nan 0.000 0.493 54 C N 0.550 119.847 119.300 -0.005 0.000 2.634 54 C HA 0.164 4.627 4.460 0.005 0.000 0.268 54 C C 0.569 175.558 174.990 -0.003 0.000 1.322 54 C CA -0.520 58.497 59.018 -0.002 0.000 1.737 54 C CB -1.077 26.663 27.740 -0.000 0.000 1.976 54 C HN 0.720 nan 8.230 nan 0.000 0.547 55 N N 0.847 119.543 118.700 -0.008 0.000 2.699 55 N HA -0.197 4.546 4.740 0.005 0.000 0.256 55 N C 1.018 176.522 175.510 -0.009 0.000 0.993 55 N CA 1.251 54.295 53.050 -0.011 0.000 0.759 55 N CB -1.196 37.286 38.487 -0.008 0.000 0.906 55 N HN 0.894 nan 8.380 nan 0.000 0.541 56 G N -2.604 106.189 108.800 -0.011 0.000 2.162 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 -0.058 174.854 174.900 0.019 0.000 0.976 56 G CA 0.419 45.516 45.100 -0.006 0.000 0.655 56 G HN 0.511 nan 8.290 nan 0.000 0.533 57 V N 1.616 121.542 119.914 0.019 0.000 2.760 57 V HA 0.783 4.906 4.120 0.005 0.000 0.309 57 V C 0.391 176.500 176.094 0.024 0.000 1.077 57 V CA -0.427 61.890 62.300 0.029 0.000 0.910 57 V CB 2.005 33.842 31.823 0.023 0.000 1.008 57 V HN 0.756 nan 8.190 nan 0.000 0.424 58 I N 0.720 121.310 120.570 0.032 0.000 3.206 58 I HA 0.895 5.069 4.170 0.005 0.000 0.313 58 I C 0.216 176.347 176.117 0.024 0.000 1.103 58 I CA -0.651 60.664 61.300 0.025 0.000 0.985 58 I CB 2.553 40.568 38.000 0.025 0.000 1.240 58 I HN 0.664 nan 8.210 nan 0.000 0.464 59 T N -1.212 113.353 114.554 0.019 0.000 2.881 59 T HA 0.299 4.652 4.350 0.005 0.000 0.278 59 T C 0.769 175.482 174.700 0.021 0.000 0.982 59 T CA -0.521 61.589 62.100 0.017 0.000 0.989 59 T CB 1.842 70.717 68.868 0.012 0.000 1.058 59 T HN 0.892 nan 8.240 nan 0.000 0.529 60 K N 0.185 120.596 120.400 0.018 0.000 2.063 60 K HA -0.185 4.138 4.320 0.005 0.000 0.208 60 K C 1.448 178.065 176.600 0.028 0.000 1.048 60 K CA 1.951 58.250 56.287 0.021 0.000 0.928 60 K CB -0.354 32.154 32.500 0.012 0.000 0.713 60 K HN 0.616 nan 8.250 nan 0.000 0.442 61 D N 0.708 121.121 120.400 0.021 0.000 2.123 61 D HA -0.158 4.485 4.640 0.005 0.000 0.196 61 D C 1.736 178.054 176.300 0.031 0.000 0.992 61 D CA 1.309 55.323 54.000 0.023 0.000 0.833 61 D CB -0.113 40.695 40.800 0.012 0.000 0.954 61 D HN 0.382 nan 8.370 nan 0.000 0.455 62 E N 0.438 120.653 120.200 0.024 0.000 2.077 62 E HA -0.119 4.234 4.350 0.005 0.000 0.193 62 E C 2.116 178.736 176.600 0.034 0.000 0.989 62 E CA 1.009 57.421 56.400 0.020 0.000 0.800 62 E CB -0.075 29.631 29.700 0.009 0.000 0.746 62 E HN 0.208 nan 8.360 nan 0.000 0.452 63 A N 1.427 124.276 122.820 0.048 0.000 1.908 63 A HA -0.267 4.056 4.320 0.005 0.000 0.218 63 A C 1.921 179.586 177.584 0.135 0.000 1.181 63 A CA 1.667 53.749 52.037 0.074 0.000 0.627 63 A CB -0.458 18.579 19.000 0.062 0.000 0.818 63 A HN 0.179 nan 8.150 nan 0.000 0.445 64 E N -0.669 119.610 120.200 0.132 0.000 2.150 64 E HA -0.177 4.176 4.350 0.005 0.000 0.193 64 E C 2.060 178.783 176.600 0.204 0.000 0.985 64 E CA 1.227 57.754 56.400 0.212 0.000 0.814 64 E CB -0.091 29.692 29.700 0.137 0.000 0.752 64 E HN 0.681 nan 8.360 nan 0.000 0.466 65 K N 1.073 121.543 120.400 0.116 0.000 2.025 65 K HA -0.124 4.199 4.320 0.005 0.000 0.207 65 K C 2.090 178.756 176.600 0.110 0.000 1.049 65 K CA 0.854 57.192 56.287 0.086 0.000 0.933 65 K CB -0.013 32.511 32.500 0.039 0.000 0.714 65 K HN 0.066 nan 8.250 nan 0.000 0.438 66 L N 0.268 121.545 121.223 0.091 0.000 2.079 66 L HA -0.184 4.159 4.340 0.005 0.000 0.210 66 L C 2.463 179.502 176.870 0.281 0.000 1.081 66 L CA 0.998 55.878 54.840 0.068 0.000 0.752 66 L CB -0.523 41.456 42.059 -0.134 0.000 0.896 66 L HN 0.226 nan 8.230 nan 0.000 0.433 67 F N 1.111 121.167 119.950 0.177 0.000 2.146 67 F HA -0.214 4.316 4.527 0.005 0.000 0.298 67 F C 2.257 178.249 175.800 0.321 0.000 1.096 67 F CA 1.789 59.959 58.000 0.284 0.000 1.275 67 F CB -0.654 38.498 39.000 0.254 0.000 1.008 67 F HN 0.123 nan 8.300 nan 0.000 0.480 68 N N -0.575 118.282 118.700 0.262 0.000 2.120 68 N HA -0.219 4.524 4.740 0.005 0.000 0.188 68 N C 1.870 177.465 175.510 0.143 0.000 1.024 68 N CA 1.162 54.330 53.050 0.198 0.000 0.852 68 N CB -0.075 38.479 38.487 0.112 0.000 1.003 68 N HN 0.448 nan 8.380 nan 0.000 0.424 69 Q N -0.001 119.881 119.800 0.136 0.000 2.084 69 Q HA -0.156 4.187 4.340 0.005 0.000 0.202 69 Q C 1.147 177.218 176.000 0.118 0.000 0.978 69 Q CA 1.330 57.197 55.803 0.106 0.000 0.844 69 Q CB 0.046 28.838 28.738 0.089 0.000 0.898 69 Q HN 0.451 nan 8.270 nan 0.000 0.426 70 D N -0.162 120.355 120.400 0.195 0.000 2.144 70 D HA -0.100 4.543 4.640 0.005 0.000 0.200 70 D C 1.992 178.413 176.300 0.202 0.000 0.978 70 D CA 0.776 54.899 54.000 0.204 0.000 0.833 70 D CB -0.091 40.911 40.800 0.338 0.000 0.961 70 D HN 0.033 nan 8.370 nan 0.000 0.470 71 V N 0.979 120.982 119.914 0.149 0.000 2.295 71 V HA -0.242 3.881 4.120 0.005 0.000 0.246 71 V C 2.123 178.193 176.094 -0.041 0.000 1.049 71 V CA 1.932 64.201 62.300 -0.053 0.000 1.024 71 V CB -0.491 30.976 31.823 -0.593 0.000 0.648 71 V HN 0.107 nan 8.190 nan 0.000 0.447 72 D N 0.177 120.576 120.400 -0.001 0.000 2.104 72 D HA -0.169 4.474 4.640 0.005 0.000 0.194 72 D C 2.101 178.399 176.300 -0.004 0.000 0.994 72 D CA 1.552 55.557 54.000 0.008 0.000 0.830 72 D CB -0.165 40.657 40.800 0.038 0.000 0.959 72 D HN 0.376 nan 8.370 nan 0.000 0.452 73 A N 0.313 123.139 122.820 0.010 0.000 1.933 73 A HA 0.043 4.366 4.320 0.005 0.000 0.218 73 A C 2.338 179.903 177.584 -0.031 0.000 1.175 73 A CA 1.989 54.021 52.037 -0.009 0.000 0.628 73 A CB -1.004 17.995 19.000 -0.002 0.000 0.814 73 A HN 0.338 nan 8.150 nan 0.000 0.444 74 A N -0.436 122.374 122.820 -0.016 0.000 1.877 74 A HA -0.025 4.298 4.320 0.005 0.000 0.216 74 A C 2.237 179.773 177.584 -0.079 0.000 1.186 74 A CA 1.890 53.912 52.037 -0.025 0.000 0.620 74 A CB -0.993 18.047 19.000 0.066 0.000 0.822 74 A HN 0.405 nan 8.150 nan 0.000 0.443 75 V N -0.148 119.711 119.914 -0.092 0.000 2.295 75 V HA -0.227 3.896 4.120 0.005 0.000 0.246 75 V C 2.664 178.646 176.094 -0.186 0.000 1.049 75 V CA 2.347 64.542 62.300 -0.175 0.000 1.024 75 V CB -0.822 30.933 31.823 -0.113 0.000 0.648 75 V HN 0.574 nan 8.190 nan 0.000 0.447 76 R N 1.048 121.485 120.500 -0.105 0.000 2.096 76 R HA -0.078 4.265 4.340 0.005 0.000 0.235 76 R C 2.237 178.481 176.300 -0.093 0.000 1.127 76 R CA 1.635 57.684 56.100 -0.085 0.000 0.968 76 R CB -1.252 29.020 30.300 -0.046 0.000 0.861 76 R HN 0.492 nan 8.270 nan 0.000 0.440 77 G N 0.322 109.067 108.800 -0.090 0.000 2.440 77 G HA2 -0.237 3.726 3.960 0.005 0.000 0.218 77 G HA3 -0.237 3.726 3.960 0.005 0.000 0.218 77 G C 1.521 176.357 174.900 -0.106 0.000 1.154 77 G CA 1.022 46.072 45.100 -0.084 0.000 0.767 77 G HN 0.344 nan 8.290 nan 0.000 0.552 78 I N 0.468 120.940 120.570 -0.163 0.000 2.163 78 I HA -0.170 4.003 4.170 0.005 0.000 0.243 78 I C 2.685 178.692 176.117 -0.183 0.000 1.085 78 I CA 0.833 62.008 61.300 -0.207 0.000 1.347 78 I CB -0.177 37.588 38.000 -0.392 0.000 1.044 78 I HN 0.134 nan 8.210 nan 0.000 0.408 79 L N -0.043 121.060 121.223 -0.201 0.000 2.141 79 L HA -0.161 4.183 4.340 0.005 0.000 0.209 79 L C 2.377 179.212 176.870 -0.058 0.000 1.094 79 L CA 1.214 55.984 54.840 -0.115 0.000 0.763 79 L CB -0.519 41.483 42.059 -0.094 0.000 0.908 79 L HN 0.191 nan 8.230 nan 0.000 0.437 80 R N -0.409 120.055 120.500 -0.060 0.000 2.313 80 R HA 0.028 4.371 4.340 0.005 0.000 0.199 80 R C 0.629 176.910 176.300 -0.031 0.000 0.958 80 R CA -0.088 55.989 56.100 -0.037 0.000 1.047 80 R CB -0.107 30.172 30.300 -0.036 0.000 0.955 80 R HN 0.215 nan 8.270 nan 0.000 0.481 81 N N 0.532 119.210 118.700 -0.037 0.000 2.426 81 N HA 0.111 4.854 4.740 0.005 0.000 0.257 81 N C 0.357 175.860 175.510 -0.010 0.000 1.002 81 N CA 0.010 53.045 53.050 -0.025 0.000 0.942 81 N CB 1.698 40.166 38.487 -0.033 0.000 1.112 81 N HN 0.022 nan 8.380 nan 0.000 0.499 82 A N 4.692 127.510 122.820 -0.004 0.000 2.019 82 A HA -0.114 4.209 4.320 0.005 0.000 0.219 82 A C 1.892 179.482 177.584 0.011 0.000 1.164 82 A CA 1.282 53.321 52.037 0.004 0.000 0.644 82 A CB -0.052 18.950 19.000 0.003 0.000 0.805 82 A HN 0.756 nan 8.150 nan 0.000 0.449 83 K N -0.709 119.697 120.400 0.010 0.000 2.186 83 K HA 0.154 4.477 4.320 0.005 0.000 0.202 83 K C 1.648 178.263 176.600 0.025 0.000 1.052 83 K CA 0.875 57.172 56.287 0.016 0.000 0.965 83 K CB -0.150 32.359 32.500 0.016 0.000 0.746 83 K HN 0.466 nan 8.250 nan 0.000 0.457 84 L N 0.716 121.951 121.223 0.020 0.000 2.202 84 L HA 0.003 4.346 4.340 0.005 0.000 0.205 84 L C 2.522 179.434 176.870 0.071 0.000 1.083 84 L CA 0.546 55.408 54.840 0.036 0.000 0.790 84 L CB -0.278 41.782 42.059 0.001 0.000 0.942 84 L HN 0.085 nan 8.230 nan 0.000 0.452 85 K N 0.946 121.373 120.400 0.046 0.000 2.020 85 K HA -0.178 4.145 4.320 0.005 0.000 0.212 85 K C -0.507 176.167 176.600 0.123 0.000 1.050 85 K CA 1.841 58.174 56.287 0.077 0.000 0.929 85 K CB -0.827 31.696 32.500 0.038 0.000 0.714 85 K HN 0.166 nan 8.250 nan 0.000 0.443 86 P HA -0.117 nan 4.420 nan 0.000 0.217 86 P C 1.554 178.907 177.300 0.087 0.000 1.150 86 P CA 1.108 64.252 63.100 0.074 0.000 0.832 86 P CB -0.043 31.684 31.700 0.045 0.000 0.787 87 V N -0.765 119.207 119.914 0.098 0.000 2.307 87 V HA -0.252 3.871 4.120 0.005 0.000 0.245 87 V C 2.626 178.810 176.094 0.150 0.000 1.045 87 V CA 1.725 64.088 62.300 0.104 0.000 1.024 87 V CB -1.669 30.208 31.823 0.089 0.000 0.651 87 V HN -0.038 nan 8.190 nan 0.000 0.449 88 Y N 1.636 121.970 120.300 0.056 0.000 2.114 88 Y HA -0.288 4.265 4.550 0.005 0.000 0.282 88 Y C 2.364 178.299 175.900 0.057 0.000 1.165 88 Y CA 2.223 60.360 58.100 0.062 0.000 1.148 88 Y CB -0.358 38.126 38.460 0.041 0.000 0.972 88 Y HN 0.295 nan 8.280 nan 0.000 0.504 89 D N -0.887 119.608 120.400 0.158 0.000 2.264 89 D HA -0.139 4.504 4.640 0.005 0.000 0.208 89 D C 2.361 178.664 176.300 0.005 0.000 0.966 89 D CA 1.382 55.419 54.000 0.061 0.000 0.864 89 D CB -0.379 40.486 40.800 0.109 0.000 0.933 89 D HN 0.500 nan 8.370 nan 0.000 0.499 90 S N -0.544 115.173 115.700 0.028 0.000 2.489 90 S HA -0.010 4.463 4.470 0.005 0.000 0.228 90 S C 1.048 175.675 174.600 0.046 0.000 0.995 90 S CA -0.037 58.185 58.200 0.036 0.000 0.934 90 S CB -0.199 63.031 63.200 0.049 0.000 0.771 90 S HN 0.102 nan 8.310 nan 0.000 0.522 91 L N 3.078 124.301 121.223 0.000 0.000 2.439 91 L HA 0.333 4.676 4.340 0.005 0.000 0.261 91 L C 0.679 177.504 176.870 -0.074 0.000 1.153 91 L CA -0.853 53.992 54.840 0.008 0.000 0.808 91 L CB 0.381 42.416 42.059 -0.040 0.000 1.126 91 L HN 0.389 nan 8.230 nan 0.000 0.460 92 D N 1.158 121.521 120.400 -0.062 0.000 2.371 92 D HA 0.065 4.708 4.640 0.005 0.000 0.242 92 D C 0.768 176.971 176.300 -0.162 0.000 1.218 92 D CA -0.100 53.840 54.000 -0.101 0.000 0.945 92 D CB 1.358 42.096 40.800 -0.104 0.000 1.137 92 D HN 0.579 nan 8.370 nan 0.000 0.464 93 A N 0.778 123.520 122.820 -0.130 0.000 1.933 93 A HA -0.101 4.222 4.320 0.005 0.000 0.218 93 A C 2.333 179.823 177.584 -0.157 0.000 1.175 93 A CA 1.370 53.339 52.037 -0.114 0.000 0.628 93 A CB -0.772 18.207 19.000 -0.034 0.000 0.814 93 A HN 0.442 nan 8.150 nan 0.000 0.444 94 V N -0.156 119.606 119.914 -0.253 0.000 2.323 94 V HA -0.211 3.912 4.120 0.005 0.000 0.244 94 V C 2.565 178.346 176.094 -0.522 0.000 1.041 94 V CA 2.031 64.031 62.300 -0.501 0.000 1.025 94 V CB -0.783 30.606 31.823 -0.722 0.000 0.656 94 V HN 0.519 nan 8.190 nan 0.000 0.451 95 R N -0.137 120.118 120.500 -0.408 0.000 2.120 95 R HA -0.094 4.249 4.340 0.005 0.000 0.234 95 R C 2.492 178.643 176.300 -0.249 0.000 1.123 95 R CA 1.114 57.006 56.100 -0.347 0.000 0.975 95 R CB -0.345 29.826 30.300 -0.215 0.000 0.866 95 R HN 0.472 nan 8.270 nan 0.000 0.446 96 R N 0.005 120.367 120.500 -0.230 0.000 2.105 96 R HA -0.149 4.194 4.340 0.005 0.000 0.239 96 R C 2.340 178.620 176.300 -0.034 0.000 1.135 96 R CA 1.582 57.562 56.100 -0.201 0.000 0.967 96 R CB -0.447 29.599 30.300 -0.424 0.000 0.861 96 R HN 0.277 nan 8.270 nan 0.000 0.442 97 C N -0.177 119.051 119.300 -0.120 0.000 2.440 97 C HA -0.034 4.429 4.460 0.005 0.000 0.278 97 C C 2.903 177.790 174.990 -0.171 0.000 1.295 97 C CA 0.620 59.594 59.018 -0.073 0.000 1.738 97 C CB -0.925 26.846 27.740 0.051 0.000 1.987 97 C HN 0.587 nan 8.230 nan 0.000 0.492 98 A N 0.651 123.227 122.820 -0.407 0.000 1.933 98 A HA 0.056 4.379 4.320 0.005 0.000 0.218 98 A C 2.364 179.685 177.584 -0.439 0.000 1.175 98 A CA 2.042 53.685 52.037 -0.655 0.000 0.628 98 A CB -0.824 17.253 19.000 -1.538 0.000 0.814 98 A HN 0.564 nan 8.150 nan 0.000 0.444 99 A N -0.011 122.714 122.820 -0.159 0.000 1.902 99 A HA -0.072 4.251 4.320 0.005 0.000 0.217 99 A C 2.101 179.746 177.584 0.102 0.000 1.181 99 A CA 1.515 53.682 52.037 0.216 0.000 0.623 99 A CB -0.610 18.622 19.000 0.386 0.000 0.818 99 A HN 0.494 nan 8.150 nan 0.000 0.443 100 I N 0.071 120.691 120.570 0.083 0.000 2.226 100 I HA -0.262 3.911 4.170 0.005 0.000 0.245 100 I C 2.513 178.659 176.117 0.048 0.000 1.100 100 I CA 1.373 62.700 61.300 0.046 0.000 1.374 100 I CB -0.450 37.560 38.000 0.018 0.000 1.057 100 I HN 0.418 nan 8.210 nan 0.000 0.413 101 N N 1.004 119.709 118.700 0.009 0.000 2.069 101 N HA -0.234 4.509 4.740 0.005 0.000 0.191 101 N C 1.880 177.455 175.510 0.108 0.000 1.031 101 N CA 1.743 54.819 53.050 0.044 0.000 0.852 101 N CB -0.115 38.386 38.487 0.024 0.000 1.018 101 N HN 0.430 nan 8.380 nan 0.000 0.423 102 Q N -0.077 119.738 119.800 0.026 0.000 2.061 102 Q HA -0.108 4.235 4.340 0.005 0.000 0.204 102 Q C 2.159 178.085 176.000 -0.124 0.000 0.984 102 Q CA 1.551 57.270 55.803 -0.140 0.000 0.846 102 Q CB -0.017 28.552 28.738 -0.282 0.000 0.902 102 Q HN 0.225 nan 8.270 nan 0.000 0.421 103 V N 0.301 120.185 119.914 -0.050 0.000 2.427 103 V HA -0.229 3.894 4.120 0.005 0.000 0.248 103 V C 1.850 177.963 176.094 0.032 0.000 1.051 103 V CA 1.574 63.849 62.300 -0.042 0.000 1.048 103 V CB -0.567 31.234 31.823 -0.037 0.000 0.666 103 V HN 0.324 nan 8.190 nan 0.000 0.456 104 F N 0.579 120.506 119.950 -0.038 0.000 2.126 104 F HA -0.272 4.258 4.527 0.006 0.000 0.299 104 F C 2.603 178.419 175.800 0.027 0.000 1.096 104 F CA 2.421 60.424 58.000 0.006 0.000 1.255 104 F CB -0.055 38.968 39.000 0.038 0.000 0.997 104 F HN 0.126 nan 8.300 nan 0.000 0.479 105 Q N -0.365 119.613 119.800 0.297 0.000 2.049 105 Q HA -0.144 4.199 4.340 0.005 0.000 0.198 105 Q C 1.973 178.026 176.000 0.088 0.000 0.971 105 Q CA 1.588 57.529 55.803 0.231 0.000 0.833 105 Q CB 0.003 28.912 28.738 0.286 0.000 0.896 105 Q HN 0.471 nan 8.270 nan 0.000 0.434 106 M N -0.770 118.830 119.600 -0.000 0.000 2.461 106 M HA 0.211 4.694 4.480 0.005 0.000 0.255 106 M C 0.820 177.095 176.300 -0.041 0.000 1.137 106 M CA 0.534 55.815 55.300 -0.030 0.000 1.086 106 M CB 1.173 33.685 32.600 -0.146 0.000 1.356 106 M HN 0.354 nan 8.290 nan 0.000 0.487 107 G N 1.426 110.186 108.800 -0.066 0.000 2.693 107 G HA2 -0.248 3.715 3.960 0.005 0.000 0.226 107 G HA3 -0.248 3.715 3.960 0.005 0.000 0.226 107 G C -0.067 174.792 174.900 -0.067 0.000 1.354 107 G CA -0.061 44.995 45.100 -0.072 0.000 0.873 107 G HN 0.502 nan 8.290 nan 0.000 0.562 108 E N -0.529 119.640 120.200 -0.053 0.000 2.473 108 E HA 0.088 4.441 4.350 0.005 0.000 0.204 108 E C 2.319 178.909 176.600 -0.016 0.000 0.994 108 E CA 0.754 57.129 56.400 -0.042 0.000 0.945 108 E CB 0.199 29.874 29.700 -0.043 0.000 0.990 108 E HN 0.611 nan 8.360 nan 0.000 0.493 109 T N -1.484 113.064 114.554 -0.010 0.000 3.118 109 T HA 0.001 4.354 4.350 0.005 0.000 0.260 109 T C 1.625 176.343 174.700 0.031 0.000 1.139 109 T CA 0.688 62.791 62.100 0.006 0.000 1.085 109 T CB 0.217 69.084 68.868 -0.002 0.000 0.934 109 T HN 0.136 nan 8.240 nan 0.000 0.518 110 G N 0.443 109.275 108.800 0.053 0.000 3.393 110 G HA2 0.311 4.275 3.960 0.005 0.000 0.255 110 G HA3 0.311 4.275 3.960 0.005 0.000 0.255 110 G C 1.188 176.185 174.900 0.162 0.000 1.097 110 G CA -0.218 44.947 45.100 0.108 0.000 0.780 110 G HN 0.367 nan 8.290 nan 0.000 0.540 111 V N 1.705 121.677 119.914 0.098 0.000 2.278 111 V HA -0.304 3.819 4.120 0.005 0.000 0.251 111 V C 3.259 179.432 176.094 0.133 0.000 1.062 111 V CA 2.450 64.811 62.300 0.102 0.000 1.038 111 V CB -0.718 31.127 31.823 0.036 0.000 0.646 111 V HN 0.455 nan 8.190 nan 0.000 0.447 112 A N 0.253 123.121 122.820 0.080 0.000 2.024 112 A HA -0.114 4.209 4.320 0.005 0.000 0.220 112 A C 2.383 179.992 177.584 0.043 0.000 1.164 112 A CA 1.863 53.932 52.037 0.053 0.000 0.643 112 A CB -1.119 17.898 19.000 0.029 0.000 0.806 112 A HN 0.581 nan 8.150 nan 0.000 0.451 113 G N -1.548 107.281 108.800 0.048 0.000 2.432 113 G HA2 -0.120 3.843 3.960 0.005 0.000 0.219 113 G HA3 -0.120 3.843 3.960 0.005 0.000 0.219 113 G C 0.952 175.759 174.900 -0.155 0.000 1.135 113 G CA 0.806 45.870 45.100 -0.060 0.000 0.767 113 G HN 0.477 nan 8.290 nan 0.000 0.550 114 F N 1.449 121.391 119.950 -0.015 0.000 2.664 114 F HA 0.201 4.731 4.527 0.005 0.000 0.301 114 F C 2.365 178.147 175.800 -0.031 0.000 1.126 114 F CA 0.114 58.099 58.000 -0.026 0.000 1.373 114 F CB -0.059 38.909 39.000 -0.054 0.000 1.042 114 F HN -0.045 nan 8.300 nan 0.000 0.535 115 T N -0.093 114.510 114.554 0.081 0.000 2.653 115 T HA -0.298 4.055 4.350 0.005 0.000 0.268 115 T C 1.722 176.438 174.700 0.026 0.000 1.035 115 T CA 2.265 64.390 62.100 0.042 0.000 1.154 115 T CB -0.388 68.490 68.868 0.015 0.000 0.862 115 T HN 0.427 nan 8.240 nan 0.000 0.441 116 N N 0.934 119.639 118.700 0.008 0.000 2.171 116 N HA -0.076 4.667 4.740 0.005 0.000 0.184 116 N C 2.265 177.780 175.510 0.009 0.000 1.021 116 N CA 1.279 54.326 53.050 -0.004 0.000 0.854 116 N CB -0.177 38.297 38.487 -0.022 0.000 0.994 116 N HN 0.458 nan 8.380 nan 0.000 0.426 117 S N 1.279 117.006 115.700 0.045 0.000 2.368 117 S HA -0.067 4.406 4.470 0.005 0.000 0.225 117 S C 1.940 176.540 174.600 -0.001 0.000 1.030 117 S CA 0.684 58.914 58.200 0.050 0.000 0.999 117 S CB -0.726 62.572 63.200 0.163 0.000 0.844 117 S HN 0.207 nan 8.310 nan 0.000 0.459 118 L N 1.226 122.462 121.223 0.022 0.000 2.042 118 L HA -0.086 4.257 4.340 0.005 0.000 0.210 118 L C 3.161 180.023 176.870 -0.013 0.000 1.076 118 L CA 1.852 56.690 54.840 -0.003 0.000 0.749 118 L CB -0.527 41.547 42.059 0.025 0.000 0.893 118 L HN 0.364 nan 8.230 nan 0.000 0.432 119 R N 0.285 120.778 120.500 -0.013 0.000 2.073 119 R HA -0.174 4.169 4.340 0.005 0.000 0.234 119 R C 2.335 178.600 176.300 -0.059 0.000 1.134 119 R CA 1.599 57.682 56.100 -0.029 0.000 0.952 119 R CB -0.168 30.117 30.300 -0.025 0.000 0.850 119 R HN 0.279 nan 8.270 nan 0.000 0.433 120 M N 0.436 120.000 119.600 -0.059 0.000 2.159 120 M HA -0.161 4.322 4.480 0.005 0.000 0.263 120 M C 2.211 178.424 176.300 -0.144 0.000 1.063 120 M CA 1.476 56.719 55.300 -0.094 0.000 1.110 120 M CB -0.164 32.400 32.600 -0.060 0.000 1.374 120 M HN 0.196 nan 8.290 nan 0.000 0.411 121 L N -0.358 120.817 121.223 -0.079 0.000 2.056 121 L HA -0.220 4.123 4.340 0.005 0.000 0.207 121 L C 2.661 179.483 176.870 -0.079 0.000 1.078 121 L CA 1.395 56.228 54.840 -0.012 0.000 0.749 121 L CB -0.643 41.437 42.059 0.035 0.000 0.901 121 L HN 0.383 nan 8.230 nan 0.000 0.433 122 Q N -0.015 119.750 119.800 -0.058 0.000 2.170 122 Q HA -0.242 4.101 4.340 0.005 0.000 0.203 122 Q C 2.036 177.956 176.000 -0.134 0.000 0.976 122 Q CA 1.420 57.191 55.803 -0.053 0.000 0.858 122 Q CB 0.096 28.820 28.738 -0.023 0.000 0.907 122 Q HN 0.530 nan 8.270 nan 0.000 0.433 123 Q N -0.056 119.631 119.800 -0.188 0.000 2.472 123 Q HA -0.017 4.327 4.340 0.005 0.000 0.208 123 Q C -0.369 175.385 176.000 -0.409 0.000 0.958 123 Q CA 0.364 56.030 55.803 -0.228 0.000 0.932 123 Q CB 0.340 28.970 28.738 -0.181 0.000 1.007 123 Q HN 0.217 nan 8.270 nan 0.000 0.508 124 K N 0.366 120.339 120.400 -0.711 0.000 3.071 124 K HA -0.202 4.121 4.320 0.005 0.000 0.265 124 K C -0.708 175.096 176.600 -1.327 0.000 1.060 124 K CA 0.506 55.870 56.287 -1.538 0.000 0.767 124 K CB -1.315 30.625 32.500 -0.933 0.000 1.241 124 K HN 0.265 nan 8.250 nan 0.000 0.486 125 R N 0.300 120.341 120.500 -0.766 0.000 3.235 125 R HA 0.086 4.429 4.340 0.005 0.000 0.232 125 R C 0.655 176.829 176.300 -0.211 0.000 1.475 125 R CA -0.244 55.616 56.100 -0.400 0.000 1.405 125 R CB -0.165 30.005 30.300 -0.216 0.000 1.266 125 R HN 0.305 nan 8.270 nan 0.000 0.650 126 W N 0.491 121.795 121.300 0.007 0.000 2.381 126 W HA -0.123 4.539 4.660 0.005 0.000 0.301 126 W C 1.236 177.769 176.519 0.024 0.000 1.205 126 W CA 0.248 57.605 57.345 0.020 0.000 1.285 126 W CB 0.109 29.588 29.460 0.031 0.000 1.133 126 W HN 0.378 nan 8.180 nan 0.000 0.521 127 D N 0.244 120.780 120.400 0.227 0.000 2.144 127 D HA -0.140 4.504 4.640 0.005 0.000 0.200 127 D C 1.768 178.121 176.300 0.089 0.000 0.978 127 D CA 1.327 55.410 54.000 0.140 0.000 0.833 127 D CB -0.402 40.456 40.800 0.096 0.000 0.961 127 D HN 0.235 nan 8.370 nan 0.000 0.470 128 E N 0.401 120.634 120.200 0.054 0.000 2.077 128 E HA -0.124 4.229 4.350 0.005 0.000 0.193 128 E C 2.080 178.701 176.600 0.035 0.000 0.989 128 E CA 1.007 57.421 56.400 0.023 0.000 0.800 128 E CB -0.059 29.634 29.700 -0.012 0.000 0.746 128 E HN 0.207 nan 8.360 nan 0.000 0.452 129 A N 1.452 124.306 122.820 0.056 0.000 1.902 129 A HA -0.141 4.182 4.320 0.005 0.000 0.217 129 A C 2.393 180.032 177.584 0.091 0.000 1.181 129 A CA 1.732 53.805 52.037 0.060 0.000 0.623 129 A CB -0.698 18.350 19.000 0.080 0.000 0.818 129 A HN 0.301 nan 8.150 nan 0.000 0.443 130 A N -0.611 122.287 122.820 0.131 0.000 1.902 130 A HA -0.014 4.309 4.320 0.005 0.000 0.217 130 A C 2.236 179.868 177.584 0.081 0.000 1.181 130 A CA 1.806 53.928 52.037 0.142 0.000 0.623 130 A CB -0.954 18.138 19.000 0.154 0.000 0.818 130 A HN 0.393 nan 8.150 nan 0.000 0.443 131 V N 1.176 121.117 119.914 0.045 0.000 2.343 131 V HA -0.272 3.851 4.120 0.005 0.000 0.247 131 V C 2.524 178.615 176.094 -0.005 0.000 1.051 131 V CA 2.175 64.475 62.300 -0.001 0.000 1.036 131 V CB -0.908 30.913 31.823 -0.004 0.000 0.654 131 V HN 0.757 nan 8.190 nan 0.000 0.451 132 N N 0.145 118.859 118.700 0.023 0.000 2.188 132 N HA -0.121 4.622 4.740 0.005 0.000 0.184 132 N C 1.876 177.431 175.510 0.075 0.000 1.018 132 N CA 1.326 54.390 53.050 0.023 0.000 0.858 132 N CB -0.061 38.438 38.487 0.021 0.000 0.989 132 N HN 0.434 nan 8.380 nan 0.000 0.426 133 L N 0.750 122.073 121.223 0.166 0.000 2.131 133 L HA -0.094 4.249 4.340 0.005 0.000 0.210 133 L C 2.420 179.510 176.870 0.366 0.000 1.092 133 L CA 1.114 56.187 54.840 0.388 0.000 0.759 133 L CB -0.296 42.035 42.059 0.454 0.000 0.903 133 L HN 0.171 nan 8.230 nan 0.000 0.435 134 A N -0.635 122.226 122.820 0.069 0.000 2.119 134 A HA -0.067 4.256 4.320 0.005 0.000 0.216 134 A C 1.261 178.731 177.584 -0.189 0.000 1.152 134 A CA 0.504 52.375 52.037 -0.277 0.000 0.708 134 A CB -0.208 18.371 19.000 -0.702 0.000 0.805 134 A HN 0.237 nan 8.150 nan 0.000 0.460 135 K N 1.903 122.271 120.400 -0.054 0.000 2.480 135 K HA 0.233 4.556 4.320 0.005 0.000 0.241 135 K C -0.580 176.025 176.600 0.008 0.000 1.261 135 K CA 0.241 56.507 56.287 -0.035 0.000 1.193 135 K CB -0.208 32.263 32.500 -0.050 0.000 1.598 135 K HN 0.500 nan 8.250 nan 0.000 0.278 136 S N -1.160 114.603 115.700 0.105 0.000 2.547 136 S HA 0.270 4.743 4.470 0.005 0.000 0.270 136 S C 0.505 175.245 174.600 0.234 0.000 1.150 136 S CA -1.172 57.123 58.200 0.158 0.000 0.850 136 S CB 1.940 65.341 63.200 0.335 0.000 1.118 136 S HN 0.477 nan 8.310 nan 0.000 0.461 137 R N -0.060 120.564 120.500 0.206 0.000 2.091 137 R HA -0.130 4.213 4.340 0.005 0.000 0.238 137 R C 1.852 178.335 176.300 0.304 0.000 1.136 137 R CA 2.144 58.369 56.100 0.208 0.000 0.959 137 R CB -0.487 29.915 30.300 0.171 0.000 0.856 137 R HN 0.795 nan 8.270 nan 0.000 0.437 138 W N 0.665 122.096 121.300 0.219 0.000 2.302 138 W HA -0.328 4.334 4.660 0.004 0.000 0.320 138 W C 1.923 178.569 176.519 0.211 0.000 1.241 138 W CA 2.063 59.552 57.345 0.240 0.000 1.264 138 W CB -1.076 28.604 29.460 0.367 0.000 1.154 138 W HN 0.216 nan 8.180 nan 0.000 0.483 139 Y N 1.436 121.725 120.300 -0.019 0.000 2.200 139 Y HA -0.233 4.320 4.550 0.005 0.000 0.290 139 Y C 2.219 178.032 175.900 -0.145 0.000 1.137 139 Y CA 2.717 60.642 58.100 -0.292 0.000 1.163 139 Y CB -0.944 37.432 38.460 -0.141 0.000 0.988 139 Y HN 0.018 nan 8.280 nan 0.000 0.518 140 N N -0.520 118.252 118.700 0.118 0.000 2.223 140 N HA -0.176 4.567 4.740 0.005 0.000 0.185 140 N C 1.613 177.087 175.510 -0.060 0.000 1.016 140 N CA 1.401 54.477 53.050 0.043 0.000 0.863 140 N CB -0.059 38.495 38.487 0.111 0.000 0.983 140 N HN 0.386 nan 8.380 nan 0.000 0.429 141 Q N -0.601 119.179 119.800 -0.033 0.000 2.163 141 Q HA 0.061 4.404 4.340 0.005 0.000 0.198 141 Q C 0.475 176.423 176.000 -0.087 0.000 0.954 141 Q CA 1.027 56.814 55.803 -0.028 0.000 0.851 141 Q CB 0.089 28.852 28.738 0.042 0.000 0.928 141 Q HN 0.431 nan 8.270 nan 0.000 0.459 142 T N -1.750 112.702 114.554 -0.170 0.000 3.504 142 T HA 0.288 4.641 4.350 0.005 0.000 0.286 142 T C -2.290 172.155 174.700 -0.425 0.000 1.530 142 T CA -1.516 60.457 62.100 -0.213 0.000 1.652 142 T CB 1.323 70.135 68.868 -0.092 0.000 0.895 142 T HN -0.094 nan 8.240 nan 0.000 0.674 143 P HA -0.019 nan 4.420 nan 0.000 0.217 143 P C 0.768 177.744 177.300 -0.540 0.000 1.151 143 P CA 0.947 63.544 63.100 -0.838 0.000 0.828 143 P CB 0.350 31.609 31.700 -0.735 0.000 0.788 144 D N -0.293 119.919 120.400 -0.314 0.000 2.117 144 D HA -0.122 4.521 4.640 0.005 0.000 0.198 144 D C 2.222 178.413 176.300 -0.182 0.000 0.982 144 D CA 0.880 54.755 54.000 -0.207 0.000 0.828 144 D CB -0.451 40.264 40.800 -0.141 0.000 0.967 144 D HN 0.173 nan 8.370 nan 0.000 0.464 145 R N 0.791 121.193 120.500 -0.164 0.000 2.066 145 R HA -0.052 4.291 4.340 0.005 0.000 0.232 145 R C 2.132 178.368 176.300 -0.108 0.000 1.131 145 R CA 1.356 57.410 56.100 -0.076 0.000 0.955 145 R CB -0.150 30.157 30.300 0.013 0.000 0.851 145 R HN 0.067 nan 8.270 nan 0.000 0.432 146 A N 1.511 124.108 122.820 -0.371 0.000 1.908 146 A HA -0.221 4.102 4.320 0.005 0.000 0.218 146 A C 2.111 179.576 177.584 -0.197 0.000 1.181 146 A CA 1.716 53.363 52.037 -0.650 0.000 0.627 146 A CB -0.542 17.662 19.000 -1.326 0.000 0.818 146 A HN 0.412 nan 8.150 nan 0.000 0.445 147 K N -0.458 119.864 120.400 -0.130 0.000 2.063 147 K HA -0.172 4.151 4.320 0.005 0.000 0.208 147 K C 2.288 178.902 176.600 0.023 0.000 1.048 147 K CA 1.468 57.777 56.287 0.036 0.000 0.928 147 K CB -0.171 32.334 32.500 0.009 0.000 0.713 147 K HN 0.474 nan 8.250 nan 0.000 0.442 148 R N -0.029 120.445 120.500 -0.043 0.000 2.075 148 R HA -0.079 4.264 4.340 0.005 0.000 0.232 148 R C 2.300 178.675 176.300 0.124 0.000 1.126 148 R CA 1.322 57.368 56.100 -0.091 0.000 0.963 148 R CB -0.243 29.836 30.300 -0.368 0.000 0.858 148 R HN 0.064 nan 8.270 nan 0.000 0.435 149 V N 1.356 121.406 119.914 0.226 0.000 2.358 149 V HA -0.203 3.920 4.120 0.005 0.000 0.246 149 V C 2.245 178.513 176.094 0.291 0.000 1.047 149 V CA 1.574 64.053 62.300 0.298 0.000 1.035 149 V CB -0.340 31.781 31.823 0.496 0.000 0.658 149 V HN 0.256 nan 8.190 nan 0.000 0.452 150 I N -0.024 120.770 120.570 0.375 0.000 2.226 150 I HA -0.236 3.937 4.170 0.005 0.000 0.245 150 I C 2.541 178.812 176.117 0.257 0.000 1.100 150 I CA 1.766 63.314 61.300 0.414 0.000 1.374 150 I CB -0.630 37.569 38.000 0.331 0.000 1.057 150 I HN 0.292 nan 8.210 nan 0.000 0.413 151 T N 0.128 114.772 114.554 0.150 0.000 2.759 151 T HA -0.167 4.186 4.350 0.005 0.000 0.269 151 T C 1.887 176.602 174.700 0.026 0.000 1.042 151 T CA 2.029 64.176 62.100 0.079 0.000 1.140 151 T CB -0.314 68.580 68.868 0.043 0.000 0.864 151 T HN 0.405 nan 8.240 nan 0.000 0.455 152 T N 1.413 115.973 114.554 0.010 0.000 2.746 152 T HA -0.006 4.347 4.350 0.005 0.000 0.267 152 T C 1.615 176.178 174.700 -0.228 0.000 1.039 152 T CA 1.033 63.035 62.100 -0.163 0.000 1.142 152 T CB -0.575 68.173 68.868 -0.201 0.000 0.866 152 T HN 0.391 nan 8.240 nan 0.000 0.444 153 F N 1.092 120.991 119.950 -0.085 0.000 2.171 153 F HA -0.041 4.489 4.527 0.005 0.000 0.300 153 F C 2.788 178.468 175.800 -0.201 0.000 1.090 153 F CA 0.878 58.808 58.000 -0.117 0.000 1.293 153 F CB -0.108 38.928 39.000 0.060 0.000 1.013 153 F HN -0.019 nan 8.300 nan 0.000 0.486 154 R N 0.287 120.851 120.500 0.106 0.000 2.075 154 R HA -0.141 4.202 4.340 0.005 0.000 0.232 154 R C 2.050 178.253 176.300 -0.162 0.000 1.126 154 R CA 2.012 58.147 56.100 0.058 0.000 0.963 154 R CB -0.362 29.999 30.300 0.102 0.000 0.858 154 R HN 0.344 nan 8.270 nan 0.000 0.435 155 T N -4.564 109.869 114.554 -0.201 0.000 2.990 155 T HA 0.213 4.566 4.350 0.005 0.000 0.249 155 T C 1.270 175.765 174.700 -0.341 0.000 1.039 155 T CA 0.445 62.410 62.100 -0.225 0.000 1.036 155 T CB 0.628 69.424 68.868 -0.121 0.000 0.994 155 T HN 0.375 nan 8.240 nan 0.000 0.489 156 G N 2.066 110.607 108.800 -0.431 0.000 2.203 156 G HA2 -0.220 3.743 3.960 0.005 0.000 0.263 156 G HA3 -0.220 3.743 3.960 0.005 0.000 0.263 156 G C 0.224 174.880 174.900 -0.407 0.000 1.012 156 G CA 0.860 45.682 45.100 -0.463 0.000 0.749 156 G HN 1.262 nan 8.290 nan 0.000 0.512 157 T N -4.621 109.718 114.554 -0.359 0.000 2.926 157 T HA 0.585 4.938 4.350 0.005 0.000 0.289 157 T C 0.376 174.891 174.700 -0.308 0.000 1.054 157 T CA -0.636 61.293 62.100 -0.284 0.000 1.015 157 T CB 1.389 70.201 68.868 -0.093 0.000 1.167 157 T HN 0.297 nan 8.240 nan 0.000 0.526 158 W N 0.391 121.696 121.300 0.009 0.000 3.305 158 W HA 0.254 4.917 4.660 0.005 0.000 0.392 158 W C 0.758 177.337 176.519 0.099 0.000 1.121 158 W CA -0.617 56.770 57.345 0.069 0.000 1.909 158 W CB 0.058 29.541 29.460 0.040 0.000 1.065 158 W HN 0.746 nan 8.180 nan 0.000 0.714 159 D N 0.819 121.346 120.400 0.213 0.000 2.158 159 D HA -0.206 4.437 4.640 0.005 0.000 0.197 159 D C 2.213 178.580 176.300 0.111 0.000 0.995 159 D CA 1.619 55.700 54.000 0.135 0.000 0.846 159 D CB -0.401 40.436 40.800 0.062 0.000 0.941 159 D HN 0.188 nan 8.370 nan 0.000 0.456 160 A N -0.873 122.011 122.820 0.106 0.000 2.206 160 A HA -0.084 4.239 4.320 0.005 0.000 0.211 160 A C 1.029 178.469 177.584 -0.240 0.000 1.158 160 A CA 0.602 52.592 52.037 -0.078 0.000 0.761 160 A CB -0.405 18.501 19.000 -0.157 0.000 0.801 160 A HN 0.273 nan 8.150 nan 0.000 0.473 161 Y N -0.757 119.622 120.300 0.132 0.000 2.481 161 Y HA 0.270 4.823 4.550 0.005 0.000 0.247 161 Y C 0.469 176.394 175.900 0.043 0.000 1.151 161 Y CA -0.200 57.956 58.100 0.093 0.000 1.238 161 Y CB 0.267 38.804 38.460 0.127 0.000 1.179 161 Y HN 0.173 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.491 120.400 0.151 0.000 2.780 162 K HA 0.000 4.323 4.320 0.005 0.000 0.191 162 K CA 0.000 56.344 56.287 0.096 0.000 0.838 162 K CB 0.000 32.530 32.500 0.050 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543