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 3htf_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 0.000 175.763 176.300 -0.895 0.000 1.140 1 M CA 0.000 54.753 55.300 -0.912 0.000 0.988 1 M CB 0.000 31.655 32.600 -1.575 0.000 1.302 2 N N 2.292 120.574 118.700 -0.697 0.000 2.934 2 N HA 0.489 5.228 4.740 -0.001 0.000 0.253 2 N C -0.098 175.270 175.510 -0.235 0.000 1.466 2 N CA -0.790 52.081 53.050 -0.298 0.000 0.858 2 N CB 0.292 38.745 38.487 -0.056 0.000 1.459 2 N HN 0.565 nan 8.380 nan 0.000 0.532 3 I N -0.340 120.205 120.570 -0.042 0.000 2.264 3 I HA -0.010 4.160 4.170 -0.001 0.000 0.248 3 I C 1.050 177.018 176.117 -0.249 0.000 1.111 3 I CA 1.394 62.610 61.300 -0.141 0.000 1.382 3 I CB -0.517 37.367 38.000 -0.192 0.000 1.060 3 I HN 0.594 nan 8.210 nan 0.000 0.418 4 F N 0.980 120.848 119.950 -0.137 0.000 2.113 4 F HA -0.150 4.376 4.527 -0.003 0.000 0.297 4 F C 2.513 178.353 175.800 0.066 0.000 1.103 4 F CA 1.841 59.810 58.000 -0.053 0.000 1.248 4 F CB -0.788 38.156 39.000 -0.094 0.000 0.999 4 F HN 0.094 nan 8.300 nan 0.000 0.475 5 E N -0.173 120.087 120.200 0.099 0.000 2.110 5 E HA -0.257 4.093 4.350 -0.001 0.000 0.193 5 E C 2.195 178.729 176.600 -0.110 0.000 0.988 5 E CA 1.290 57.676 56.400 -0.024 0.000 0.804 5 E CB -0.288 29.327 29.700 -0.142 0.000 0.745 5 E HN 0.435 nan 8.360 nan 0.000 0.458 6 M N 0.623 120.073 119.600 -0.250 0.000 2.099 6 M HA -0.155 4.324 4.480 -0.001 0.000 0.262 6 M C 2.097 178.292 176.300 -0.175 0.000 1.067 6 M CA 1.466 56.525 55.300 -0.402 0.000 1.124 6 M CB 0.046 32.339 32.600 -0.511 0.000 1.353 6 M HN 0.121 nan 8.290 nan 0.000 0.410 7 L N -0.188 120.972 121.223 -0.105 0.000 2.156 7 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 7 L C 2.614 179.405 176.870 -0.131 0.000 1.095 7 L CA 0.798 55.573 54.840 -0.108 0.000 0.770 7 L CB -0.545 41.402 42.059 -0.187 0.000 0.914 7 L HN 0.322 nan 8.230 nan 0.000 0.439 8 R N 0.985 121.447 120.500 -0.063 0.000 2.081 8 R HA -0.156 4.184 4.340 -0.001 0.000 0.235 8 R C 2.008 178.263 176.300 -0.074 0.000 1.131 8 R CA 1.724 57.735 56.100 -0.147 0.000 0.960 8 R CB -0.634 29.650 30.300 -0.027 0.000 0.856 8 R HN 0.256 nan 8.270 nan 0.000 0.436 9 I N 0.598 121.166 120.570 -0.002 0.000 2.163 9 I HA -0.278 3.892 4.170 -0.001 0.000 0.243 9 I C 1.458 177.615 176.117 0.066 0.000 1.085 9 I CA 1.772 63.107 61.300 0.058 0.000 1.347 9 I CB -0.335 37.769 38.000 0.173 0.000 1.044 9 I HN 0.208 nan 8.210 nan 0.000 0.408 10 D N 0.135 120.592 120.400 0.095 0.000 2.224 10 D HA -0.110 4.529 4.640 -0.001 0.000 0.205 10 D C 2.035 178.370 176.300 0.058 0.000 0.965 10 D CA 0.975 55.039 54.000 0.108 0.000 0.852 10 D CB -0.016 40.884 40.800 0.167 0.000 0.947 10 D HN 0.351 nan 8.370 nan 0.000 0.494 11 E N -0.216 119.983 120.200 -0.003 0.000 2.413 11 E HA 0.242 4.592 4.350 -0.001 0.000 0.203 11 E C 1.303 177.888 176.600 -0.025 0.000 0.957 11 E CA 0.429 56.840 56.400 0.018 0.000 0.950 11 E CB 0.951 30.642 29.700 -0.014 0.000 0.957 11 E HN 0.164 nan 8.360 nan 0.000 0.497 12 G N 1.673 110.426 108.800 -0.078 0.000 2.741 12 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.222 12 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.222 12 G C -0.960 173.866 174.900 -0.123 0.000 1.364 12 G CA -0.128 44.911 45.100 -0.102 0.000 0.866 12 G HN 0.167 nan 8.290 nan 0.000 0.555 13 L N 0.050 121.204 121.223 -0.116 0.000 2.441 13 L HA 0.840 5.180 4.340 -0.001 0.000 0.270 13 L C -0.093 176.725 176.870 -0.086 0.000 0.973 13 L CA -0.680 54.109 54.840 -0.084 0.000 0.842 13 L CB 1.546 43.563 42.059 -0.069 0.000 1.239 13 L HN 0.783 nan 8.230 nan 0.000 0.406 14 R N 5.347 125.816 120.500 -0.051 0.000 2.561 14 R HA 0.512 4.852 4.340 -0.001 0.000 0.297 14 R C 0.107 176.467 176.300 0.099 0.000 0.969 14 R CA -0.729 55.348 56.100 -0.038 0.000 0.879 14 R CB 1.952 32.105 30.300 -0.245 0.000 1.178 14 R HN 0.701 nan 8.270 nan 0.000 0.445 15 L N 1.285 122.549 121.223 0.069 0.000 2.567 15 L HA 0.194 4.534 4.340 -0.001 0.000 0.225 15 L C 0.237 177.165 176.870 0.096 0.000 1.119 15 L CA 0.734 55.621 54.840 0.078 0.000 0.871 15 L CB -0.071 42.014 42.059 0.044 0.000 1.036 15 L HN 0.345 nan 8.230 nan 0.000 0.459 16 K N 0.631 121.104 120.400 0.122 0.000 2.156 16 K HA 0.467 4.787 4.320 -0.001 0.000 0.254 16 K C -0.239 176.485 176.600 0.207 0.000 0.950 16 K CA -0.846 55.517 56.287 0.126 0.000 0.849 16 K CB 2.451 35.009 32.500 0.097 0.000 1.100 16 K HN -0.099 nan 8.250 nan 0.000 0.434 17 I N 3.782 124.437 120.570 0.142 0.000 2.826 17 I HA -0.150 4.020 4.170 -0.001 0.000 0.295 17 I C -0.104 176.164 176.117 0.252 0.000 1.213 17 I CA 0.589 61.972 61.300 0.139 0.000 1.436 17 I CB -0.394 37.628 38.000 0.036 0.000 1.348 17 I HN 0.560 nan 8.210 nan 0.000 0.570 18 Y N 4.430 124.826 120.300 0.161 0.000 2.665 18 Y HA 0.662 5.213 4.550 0.001 0.000 0.336 18 Y C -0.972 175.029 175.900 0.169 0.000 1.085 18 Y CA -1.581 56.608 58.100 0.148 0.000 1.096 18 Y CB 0.924 39.436 38.460 0.085 0.000 1.301 18 Y HN 0.245 nan 8.280 nan 0.000 0.493 19 K N 2.192 122.704 120.400 0.186 0.000 2.183 19 K HA 0.195 4.514 4.320 -0.001 0.000 0.274 19 K C -0.887 175.778 176.600 0.108 0.000 1.009 19 K CA -0.827 55.451 56.287 -0.015 0.000 0.888 19 K CB 1.007 33.449 32.500 -0.098 0.000 1.078 19 K HN 0.813 nan 8.250 nan 0.000 0.459 20 D N 0.659 121.054 120.400 -0.008 0.000 2.356 20 D HA -0.090 4.550 4.640 -0.001 0.000 0.258 20 D C 1.183 177.504 176.300 0.035 0.000 1.279 20 D CA -0.179 53.887 54.000 0.110 0.000 1.016 20 D CB -0.016 40.833 40.800 0.081 0.000 1.107 20 D HN 0.569 nan 8.370 nan 0.000 0.544 21 T N -3.278 111.305 114.554 0.048 0.000 2.929 21 T HA -0.140 4.209 4.350 -0.001 0.000 0.271 21 T C 1.032 175.680 174.700 -0.087 0.000 1.085 21 T CA 0.901 63.001 62.100 0.001 0.000 1.125 21 T CB -0.240 68.648 68.868 0.033 0.000 0.874 21 T HN 0.389 nan 8.240 nan 0.000 0.494 22 E N 0.816 120.909 120.200 -0.179 0.000 2.474 22 E HA 0.265 4.614 4.350 -0.001 0.000 0.195 22 E C 1.576 177.775 176.600 -0.668 0.000 1.039 22 E CA 0.523 56.680 56.400 -0.405 0.000 0.881 22 E CB 0.190 29.598 29.700 -0.487 0.000 0.970 22 E HN 0.738 nan 8.360 nan 0.000 0.486 23 G N 1.077 109.614 108.800 -0.440 0.000 2.141 23 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.242 23 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.242 23 G C -0.112 174.545 174.900 -0.406 0.000 0.982 23 G CA -0.072 44.796 45.100 -0.387 0.000 0.662 23 G HN 0.300 nan 8.290 nan 0.000 0.527 24 Y N -0.443 119.734 120.300 -0.206 0.000 2.342 24 Y HA 0.572 5.121 4.550 -0.001 0.000 0.334 24 Y C 0.917 176.654 175.900 -0.271 0.000 1.067 24 Y CA -1.508 56.440 58.100 -0.254 0.000 1.128 24 Y CB 0.893 39.271 38.460 -0.137 0.000 1.200 24 Y HN 0.166 nan 8.280 nan 0.000 0.464 25 Y N 1.926 122.269 120.300 0.071 0.000 2.620 25 Y HA 0.139 4.688 4.550 -0.001 0.000 0.330 25 Y C 0.520 176.333 175.900 -0.146 0.000 1.186 25 Y CA 0.461 58.526 58.100 -0.057 0.000 1.467 25 Y CB 0.463 38.907 38.460 -0.025 0.000 1.262 25 Y HN 0.530 nan 8.280 nan 0.000 0.550 26 T N 4.579 119.032 114.554 -0.167 0.000 2.868 26 T HA 0.641 4.990 4.350 -0.001 0.000 0.306 26 T C -1.328 173.118 174.700 -0.423 0.000 1.224 26 T CA -0.716 61.159 62.100 -0.374 0.000 1.012 26 T CB 2.002 70.487 68.868 -0.639 0.000 1.221 26 T HN 0.541 nan 8.240 nan 0.000 0.499 27 I N -0.180 120.329 120.570 -0.102 0.000 3.102 27 I HA 0.603 4.772 4.170 -0.001 0.000 0.310 27 I C 0.543 176.833 176.117 0.288 0.000 1.246 27 I CA 0.350 61.736 61.300 0.144 0.000 0.979 27 I CB 1.704 39.780 38.000 0.128 0.000 1.267 27 I HN 0.933 nan 8.210 nan 0.000 0.451 28 G N 4.537 113.519 108.800 0.304 0.000 2.514 28 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.265 28 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.265 28 G C -0.157 174.845 174.900 0.169 0.000 1.150 28 G CA 0.213 45.428 45.100 0.192 0.000 0.959 28 G HN 0.719 nan 8.290 nan 0.000 0.556 29 I N 2.823 123.437 120.570 0.073 0.000 2.325 29 I HA 0.467 4.636 4.170 -0.001 0.000 0.285 29 I C 1.421 177.619 176.117 0.136 0.000 1.128 29 I CA 0.746 61.976 61.300 -0.116 0.000 1.261 29 I CB 0.149 37.703 38.000 -0.742 0.000 1.529 29 I HN 1.804 nan 8.210 nan 0.000 0.557 30 G N 2.814 111.795 108.800 0.301 0.000 2.273 30 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.280 30 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.280 30 G C 0.113 175.183 174.900 0.284 0.000 1.047 30 G CA 0.042 45.366 45.100 0.373 0.000 0.869 30 G HN 0.766 nan 8.290 nan 0.000 0.502 31 H N -0.410 118.754 119.070 0.158 0.000 2.846 31 H HA 0.517 5.072 4.556 -0.001 0.000 0.278 31 H C 0.642 175.963 175.328 -0.012 0.000 1.117 31 H CA -0.876 55.213 56.048 0.068 0.000 1.406 31 H CB 0.451 30.268 29.762 0.092 0.000 1.445 31 H HN 0.357 nan 8.280 nan 0.000 0.469 32 L N 5.733 126.688 121.223 -0.446 0.000 2.462 32 L HA 0.066 4.405 4.340 -0.001 0.000 0.272 32 L C -0.116 176.553 176.870 -0.336 0.000 1.166 32 L CA 0.487 55.144 54.840 -0.304 0.000 0.880 32 L CB 0.258 42.163 42.059 -0.256 0.000 1.142 32 L HN 0.871 nan 8.230 nan 0.000 0.473 33 L N 3.104 124.265 121.223 -0.103 0.000 2.221 33 L HA 0.251 4.591 4.340 -0.001 0.000 0.202 33 L C 0.804 177.655 176.870 -0.031 0.000 1.074 33 L CA 0.759 55.596 54.840 -0.004 0.000 0.795 33 L CB -0.021 42.081 42.059 0.072 0.000 0.960 33 L HN 0.809 nan 8.230 nan 0.000 0.458 34 T N -2.020 112.515 114.554 -0.030 0.000 2.831 34 T HA 0.175 4.525 4.350 -0.001 0.000 0.333 34 T C -0.498 174.122 174.700 -0.134 0.000 1.684 34 T CA -0.652 61.410 62.100 -0.062 0.000 1.049 34 T CB 1.405 70.279 68.868 0.011 0.000 1.518 34 T HN -0.025 nan 8.240 nan 0.000 0.491 35 K N 0.996 121.232 120.400 -0.274 0.000 2.393 35 K HA 0.192 4.512 4.320 -0.001 0.000 0.193 35 K C 0.854 177.384 176.600 -0.116 0.000 1.026 35 K CA -0.064 55.925 56.287 -0.497 0.000 1.064 35 K CB 0.321 32.369 32.500 -0.752 0.000 0.833 35 K HN 0.463 nan 8.250 nan 0.000 0.521 36 S N 2.618 118.311 115.700 -0.012 0.000 2.537 36 S HA 0.053 4.522 4.470 -0.001 0.000 0.286 36 S C -1.455 173.251 174.600 0.177 0.000 1.299 36 S CA -1.304 56.940 58.200 0.073 0.000 1.067 36 S CB 0.664 63.904 63.200 0.067 0.000 0.864 36 S HN 0.062 nan 8.310 nan 0.000 0.494 37 P HA 0.034 nan 4.420 nan 0.000 0.242 37 P C -0.168 177.319 177.300 0.312 0.000 1.197 37 P CA 0.291 63.498 63.100 0.179 0.000 0.765 37 P CB -0.113 31.647 31.700 0.099 0.000 0.936 38 D N 0.529 121.075 120.400 0.243 0.000 2.347 38 D HA 0.039 4.678 4.640 -0.001 0.000 0.235 38 D C 1.106 177.438 176.300 0.054 0.000 1.149 38 D CA -0.503 53.582 54.000 0.141 0.000 0.850 38 D CB 0.799 41.638 40.800 0.066 0.000 1.061 38 D HN -0.217 nan 8.370 nan 0.000 0.487 39 L N 5.268 126.437 121.223 -0.091 0.000 2.127 39 L HA -0.137 4.203 4.340 -0.001 0.000 0.211 39 L C 1.457 178.149 176.870 -0.297 0.000 1.089 39 L CA 1.626 56.163 54.840 -0.506 0.000 0.757 39 L CB -0.530 41.307 42.059 -0.370 0.000 0.899 39 L HN 0.394 nan 8.230 nan 0.000 0.434 40 N N 0.024 118.643 118.700 -0.135 0.000 2.244 40 N HA -0.105 4.634 4.740 -0.001 0.000 0.183 40 N C 1.822 177.287 175.510 -0.074 0.000 1.016 40 N CA 1.399 54.395 53.050 -0.090 0.000 0.866 40 N CB -0.317 38.142 38.487 -0.047 0.000 0.980 40 N HN 0.533 nan 8.380 nan 0.000 0.430 41 A N 1.017 123.804 122.820 -0.055 0.000 1.898 41 A HA 0.061 4.380 4.320 -0.001 0.000 0.216 41 A C 2.379 179.940 177.584 -0.039 0.000 1.181 41 A CA 1.748 53.768 52.037 -0.027 0.000 0.620 41 A CB -0.726 18.277 19.000 0.005 0.000 0.819 41 A HN 0.297 nan 8.150 nan 0.000 0.442 42 A N -0.042 122.728 122.820 -0.083 0.000 1.902 42 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 42 A C 2.103 179.633 177.584 -0.090 0.000 1.181 42 A CA 1.879 53.862 52.037 -0.090 0.000 0.623 42 A CB -0.458 18.396 19.000 -0.244 0.000 0.818 42 A HN 0.536 nan 8.150 nan 0.000 0.443 43 K N -0.037 120.288 120.400 -0.126 0.000 2.097 43 K HA -0.093 4.227 4.320 -0.001 0.000 0.206 43 K C 2.372 178.946 176.600 -0.042 0.000 1.049 43 K CA 1.495 57.734 56.287 -0.080 0.000 0.933 43 K CB -0.197 32.252 32.500 -0.086 0.000 0.717 43 K HN 0.437 nan 8.250 nan 0.000 0.442 44 S N 1.110 116.788 115.700 -0.038 0.000 2.356 44 S HA -0.137 4.333 4.470 -0.001 0.000 0.223 44 S C 1.716 176.310 174.600 -0.009 0.000 1.032 44 S CA 1.180 59.368 58.200 -0.021 0.000 1.005 44 S CB -0.157 63.032 63.200 -0.018 0.000 0.867 44 S HN 0.271 nan 8.310 nan 0.000 0.449 45 E N 0.938 121.135 120.200 -0.004 0.000 2.110 45 E HA -0.090 4.259 4.350 -0.001 0.000 0.193 45 E C 2.107 178.724 176.600 0.029 0.000 0.988 45 E CA 0.545 56.955 56.400 0.017 0.000 0.804 45 E CB -0.505 29.210 29.700 0.025 0.000 0.745 45 E HN 0.348 nan 8.360 nan 0.000 0.458 46 L N 1.872 123.106 121.223 0.018 0.000 2.017 46 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 46 L C 1.509 178.378 176.870 -0.002 0.000 1.073 46 L CA 1.955 56.804 54.840 0.015 0.000 0.745 46 L CB -0.518 41.544 42.059 0.005 0.000 0.894 46 L HN -0.101 nan 8.230 nan 0.000 0.432 47 D N -0.417 119.979 120.400 -0.006 0.000 2.144 47 D HA -0.215 4.424 4.640 -0.001 0.000 0.199 47 D C 2.133 178.429 176.300 -0.006 0.000 0.984 47 D CA 1.347 55.343 54.000 -0.008 0.000 0.834 47 D CB -0.079 40.715 40.800 -0.010 0.000 0.955 47 D HN 0.415 nan 8.370 nan 0.000 0.465 48 K N 0.640 121.039 120.400 -0.002 0.000 2.097 48 K HA -0.056 4.263 4.320 -0.001 0.000 0.205 48 K C 1.940 178.540 176.600 -0.000 0.000 1.050 48 K CA 1.234 57.521 56.287 0.001 0.000 0.938 48 K CB -0.002 32.501 32.500 0.005 0.000 0.718 48 K HN 0.023 nan 8.250 nan 0.000 0.442 49 A N 0.912 123.732 122.820 -0.001 0.000 1.930 49 A HA -0.060 4.260 4.320 -0.001 0.000 0.217 49 A C 1.915 179.475 177.584 -0.041 0.000 1.175 49 A CA 1.064 53.088 52.037 -0.022 0.000 0.627 49 A CB -0.247 18.725 19.000 -0.046 0.000 0.815 49 A HN 0.304 nan 8.150 nan 0.000 0.443 50 I N -1.659 118.892 120.570 -0.033 0.000 3.035 50 I HA 0.123 4.293 4.170 -0.001 0.000 0.271 50 I C 1.761 177.869 176.117 -0.015 0.000 1.190 50 I CA 1.356 62.639 61.300 -0.028 0.000 1.472 50 I CB -1.262 36.724 38.000 -0.024 0.000 1.116 50 I HN 0.503 nan 8.210 nan 0.000 0.443 51 G N 2.937 111.730 108.800 -0.011 0.000 2.137 51 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.237 51 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.237 51 G C 0.334 175.231 174.900 -0.006 0.000 1.002 51 G CA 0.493 45.589 45.100 -0.007 0.000 0.702 51 G HN 0.603 nan 8.290 nan 0.000 0.515 52 R N -2.193 118.303 120.500 -0.007 0.000 2.733 52 R HA 0.546 4.885 4.340 -0.001 0.000 0.272 52 R C -1.142 175.154 176.300 -0.006 0.000 1.029 52 R CA -1.041 55.056 56.100 -0.005 0.000 0.888 52 R CB 0.255 30.552 30.300 -0.004 0.000 1.251 52 R HN -0.008 nan 8.270 nan 0.000 0.464 53 N N 0.077 118.774 118.700 -0.006 0.000 2.415 53 N HA 0.194 4.933 4.740 -0.001 0.000 0.250 53 N C -0.239 175.268 175.510 -0.006 0.000 1.127 53 N CA -0.279 52.767 53.050 -0.007 0.000 0.945 53 N CB 0.745 39.228 38.487 -0.006 0.000 1.196 53 N HN 0.507 nan 8.380 nan 0.000 0.499 54 C N 1.211 120.507 119.300 -0.007 0.000 2.590 54 C HA 0.197 4.656 4.460 -0.001 0.000 0.272 54 C C 1.069 176.057 174.990 -0.004 0.000 1.338 54 C CA -0.403 58.612 59.018 -0.004 0.000 1.746 54 C CB -1.416 26.323 27.740 -0.003 0.000 2.020 54 C HN 0.869 nan 8.230 nan 0.000 0.531 55 N N 0.446 119.140 118.700 -0.009 0.000 2.707 55 N HA -0.150 4.589 4.740 -0.001 0.000 0.253 55 N C 0.813 176.317 175.510 -0.010 0.000 0.998 55 N CA 1.301 54.343 53.050 -0.012 0.000 0.751 55 N CB -1.258 37.225 38.487 -0.007 0.000 0.920 55 N HN 0.884 nan 8.380 nan 0.000 0.539 56 G N -2.502 106.290 108.800 -0.013 0.000 2.148 56 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.254 56 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.254 56 G C -0.116 174.794 174.900 0.017 0.000 0.981 56 G CA 0.428 45.523 45.100 -0.008 0.000 0.670 56 G HN 0.913 nan 8.290 nan 0.000 0.528 57 V N 1.451 121.375 119.914 0.017 0.000 2.760 57 V HA 0.776 4.895 4.120 -0.001 0.000 0.309 57 V C 0.325 176.433 176.094 0.023 0.000 1.077 57 V CA -0.411 61.905 62.300 0.028 0.000 0.910 57 V CB 2.020 33.857 31.823 0.022 0.000 1.008 57 V HN 0.783 nan 8.190 nan 0.000 0.424 58 I N 0.749 121.338 120.570 0.032 0.000 3.145 58 I HA 0.892 5.061 4.170 -0.001 0.000 0.313 58 I C 0.243 176.376 176.117 0.026 0.000 1.122 58 I CA -0.643 60.672 61.300 0.025 0.000 0.987 58 I CB 2.565 40.580 38.000 0.025 0.000 1.236 58 I HN 0.663 nan 8.210 nan 0.000 0.453 59 T N -0.995 113.572 114.554 0.021 0.000 2.847 59 T HA 0.292 4.641 4.350 -0.001 0.000 0.279 59 T C 0.759 175.474 174.700 0.026 0.000 0.984 59 T CA -0.453 61.659 62.100 0.020 0.000 0.988 59 T CB 1.725 70.602 68.868 0.014 0.000 1.040 59 T HN 0.901 nan 8.240 nan 0.000 0.528 60 K N 0.023 120.436 120.400 0.023 0.000 2.097 60 K HA -0.150 4.170 4.320 -0.001 0.000 0.206 60 K C 1.464 178.086 176.600 0.037 0.000 1.049 60 K CA 1.623 57.927 56.287 0.028 0.000 0.933 60 K CB -0.323 32.188 32.500 0.020 0.000 0.717 60 K HN 0.589 nan 8.250 nan 0.000 0.442 61 D N 0.887 121.304 120.400 0.028 0.000 2.123 61 D HA -0.155 4.484 4.640 -0.001 0.000 0.196 61 D C 1.674 177.996 176.300 0.038 0.000 0.992 61 D CA 1.275 55.293 54.000 0.030 0.000 0.833 61 D CB -0.045 40.766 40.800 0.017 0.000 0.954 61 D HN 0.370 nan 8.370 nan 0.000 0.455 62 E N 0.351 120.569 120.200 0.030 0.000 2.077 62 E HA -0.106 4.243 4.350 -0.001 0.000 0.193 62 E C 2.103 178.727 176.600 0.040 0.000 0.989 62 E CA 0.959 57.374 56.400 0.024 0.000 0.800 62 E CB -0.058 29.649 29.700 0.012 0.000 0.746 62 E HN 0.202 nan 8.360 nan 0.000 0.452 63 A N 1.425 124.278 122.820 0.055 0.000 1.902 63 A HA -0.251 4.068 4.320 -0.001 0.000 0.217 63 A C 1.909 179.584 177.584 0.152 0.000 1.181 63 A CA 1.577 53.665 52.037 0.085 0.000 0.623 63 A CB -0.405 18.639 19.000 0.073 0.000 0.818 63 A HN 0.167 nan 8.150 nan 0.000 0.443 64 E N -0.635 119.655 120.200 0.151 0.000 2.152 64 E HA -0.160 4.190 4.350 -0.001 0.000 0.192 64 E C 2.053 178.786 176.600 0.222 0.000 0.983 64 E CA 1.142 57.684 56.400 0.237 0.000 0.818 64 E CB -0.087 29.709 29.700 0.160 0.000 0.758 64 E HN 0.662 nan 8.360 nan 0.000 0.467 65 K N 1.077 121.554 120.400 0.128 0.000 2.026 65 K HA -0.140 4.180 4.320 -0.001 0.000 0.208 65 K C 2.092 178.762 176.600 0.117 0.000 1.048 65 K CA 0.939 57.282 56.287 0.095 0.000 0.929 65 K CB -0.030 32.497 32.500 0.045 0.000 0.713 65 K HN 0.074 nan 8.250 nan 0.000 0.439 66 L N 0.220 121.503 121.223 0.101 0.000 2.083 66 L HA -0.185 4.155 4.340 -0.001 0.000 0.209 66 L C 2.458 179.498 176.870 0.284 0.000 1.083 66 L CA 0.956 55.841 54.840 0.075 0.000 0.752 66 L CB -0.496 41.498 42.059 -0.108 0.000 0.899 66 L HN 0.229 nan 8.230 nan 0.000 0.433 67 F N 1.367 121.422 119.950 0.176 0.000 2.102 67 F HA -0.232 4.294 4.527 -0.002 0.000 0.298 67 F C 2.479 178.453 175.800 0.290 0.000 1.105 67 F CA 1.569 59.730 58.000 0.268 0.000 1.239 67 F CB -0.627 38.516 39.000 0.238 0.000 0.991 67 F HN 0.108 nan 8.300 nan 0.000 0.474 68 N N 0.640 119.485 118.700 0.242 0.000 2.069 68 N HA -0.213 4.526 4.740 -0.001 0.000 0.191 68 N C 1.855 177.437 175.510 0.121 0.000 1.031 68 N CA 1.805 54.962 53.050 0.178 0.000 0.852 68 N CB -0.388 38.182 38.487 0.139 0.000 1.018 68 N HN 0.517 nan 8.380 nan 0.000 0.423 69 Q N -0.232 119.644 119.800 0.127 0.000 2.084 69 Q HA -0.126 4.214 4.340 -0.001 0.000 0.202 69 Q C 1.202 177.267 176.000 0.108 0.000 0.978 69 Q CA 1.400 57.262 55.803 0.099 0.000 0.844 69 Q CB -0.056 28.735 28.738 0.088 0.000 0.898 69 Q HN 0.405 nan 8.270 nan 0.000 0.426 70 D N -0.192 120.319 120.400 0.185 0.000 2.123 70 D HA -0.098 4.542 4.640 -0.001 0.000 0.200 70 D C 1.994 178.402 176.300 0.180 0.000 0.976 70 D CA 0.792 54.904 54.000 0.187 0.000 0.831 70 D CB -0.081 40.916 40.800 0.328 0.000 0.974 70 D HN 0.034 nan 8.370 nan 0.000 0.469 71 V N 1.309 121.304 119.914 0.135 0.000 2.307 71 V HA -0.211 3.909 4.120 -0.001 0.000 0.245 71 V C 2.201 178.269 176.094 -0.044 0.000 1.045 71 V CA 1.733 64.003 62.300 -0.050 0.000 1.024 71 V CB -0.427 31.030 31.823 -0.610 0.000 0.651 71 V HN 0.117 nan 8.190 nan 0.000 0.449 72 D N 0.620 121.010 120.400 -0.016 0.000 2.116 72 D HA -0.192 4.448 4.640 -0.001 0.000 0.193 72 D C 2.135 178.429 176.300 -0.010 0.000 0.998 72 D CA 1.949 55.950 54.000 0.002 0.000 0.836 72 D CB -0.129 40.690 40.800 0.031 0.000 0.951 72 D HN 0.371 nan 8.370 nan 0.000 0.449 73 A N 0.618 123.438 122.820 -0.001 0.000 1.933 73 A HA 0.056 4.376 4.320 -0.001 0.000 0.218 73 A C 2.434 179.991 177.584 -0.045 0.000 1.175 73 A CA 2.397 54.421 52.037 -0.021 0.000 0.628 73 A CB -0.965 18.024 19.000 -0.018 0.000 0.814 73 A HN 0.333 nan 8.150 nan 0.000 0.444 74 A N -0.384 122.417 122.820 -0.032 0.000 1.865 74 A HA -0.067 4.252 4.320 -0.001 0.000 0.217 74 A C 2.242 179.774 177.584 -0.087 0.000 1.191 74 A CA 2.060 54.073 52.037 -0.040 0.000 0.623 74 A CB -1.078 17.953 19.000 0.052 0.000 0.826 74 A HN 0.454 nan 8.150 nan 0.000 0.444 75 V N 0.111 119.968 119.914 -0.095 0.000 2.358 75 V HA -0.215 3.904 4.120 -0.001 0.000 0.246 75 V C 2.698 178.681 176.094 -0.185 0.000 1.047 75 V CA 1.948 64.140 62.300 -0.180 0.000 1.035 75 V CB -0.877 30.875 31.823 -0.118 0.000 0.658 75 V HN 0.427 nan 8.190 nan 0.000 0.452 76 R N 0.741 121.178 120.500 -0.106 0.000 2.096 76 R HA -0.088 4.252 4.340 -0.001 0.000 0.235 76 R C 2.453 178.697 176.300 -0.093 0.000 1.127 76 R CA 1.480 57.529 56.100 -0.084 0.000 0.968 76 R CB -1.440 28.831 30.300 -0.047 0.000 0.861 76 R HN 0.575 nan 8.270 nan 0.000 0.440 77 G N 1.198 109.941 108.800 -0.095 0.000 2.446 77 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.217 77 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.217 77 G C 1.651 176.484 174.900 -0.113 0.000 1.168 77 G CA 0.634 45.680 45.100 -0.091 0.000 0.771 77 G HN 0.241 nan 8.290 nan 0.000 0.551 78 I N 0.538 121.008 120.570 -0.167 0.000 2.163 78 I HA -0.181 3.989 4.170 -0.001 0.000 0.243 78 I C 2.651 178.656 176.117 -0.187 0.000 1.085 78 I CA 0.887 62.060 61.300 -0.212 0.000 1.347 78 I CB -0.208 37.547 38.000 -0.407 0.000 1.044 78 I HN 0.121 nan 8.210 nan 0.000 0.408 79 L N -0.009 121.092 121.223 -0.204 0.000 2.265 79 L HA -0.146 4.193 4.340 -0.001 0.000 0.215 79 L C 2.382 179.217 176.870 -0.059 0.000 1.117 79 L CA 1.069 55.840 54.840 -0.116 0.000 0.782 79 L CB -0.511 41.490 42.059 -0.096 0.000 0.914 79 L HN 0.215 nan 8.230 nan 0.000 0.441 80 R N -0.646 119.818 120.500 -0.061 0.000 2.280 80 R HA 0.051 4.391 4.340 -0.001 0.000 0.195 80 R C 0.658 176.938 176.300 -0.033 0.000 0.935 80 R CA -0.115 55.962 56.100 -0.039 0.000 1.033 80 R CB -0.038 30.238 30.300 -0.039 0.000 0.964 80 R HN 0.197 nan 8.270 nan 0.000 0.489 81 N N 0.970 119.646 118.700 -0.041 0.000 2.414 81 N HA 0.093 4.833 4.740 -0.001 0.000 0.256 81 N C 0.455 175.957 175.510 -0.013 0.000 1.029 81 N CA 0.040 53.073 53.050 -0.030 0.000 0.948 81 N CB 1.661 40.124 38.487 -0.040 0.000 1.102 81 N HN 0.041 nan 8.380 nan 0.000 0.496 82 A N 4.826 127.642 122.820 -0.006 0.000 2.024 82 A HA -0.123 4.197 4.320 -0.001 0.000 0.220 82 A C 1.903 179.493 177.584 0.011 0.000 1.164 82 A CA 1.212 53.251 52.037 0.004 0.000 0.643 82 A CB -0.031 18.970 19.000 0.003 0.000 0.806 82 A HN 0.619 nan 8.150 nan 0.000 0.451 83 K N -0.473 119.933 120.400 0.009 0.000 2.137 83 K HA 0.187 4.506 4.320 -0.001 0.000 0.202 83 K C 1.788 178.404 176.600 0.026 0.000 1.052 83 K CA 0.703 57.000 56.287 0.017 0.000 0.961 83 K CB -0.398 32.111 32.500 0.015 0.000 0.741 83 K HN 0.534 nan 8.250 nan 0.000 0.452 84 L N 0.665 121.900 121.223 0.019 0.000 2.202 84 L HA 0.019 4.359 4.340 -0.001 0.000 0.205 84 L C 2.608 179.524 176.870 0.077 0.000 1.083 84 L CA 0.646 55.508 54.840 0.037 0.000 0.790 84 L CB -0.309 41.750 42.059 -0.001 0.000 0.942 84 L HN 0.121 nan 8.230 nan 0.000 0.452 85 K N 0.764 121.193 120.400 0.050 0.000 2.020 85 K HA -0.179 4.141 4.320 -0.001 0.000 0.212 85 K C -0.522 176.158 176.600 0.134 0.000 1.050 85 K CA 1.804 58.142 56.287 0.084 0.000 0.929 85 K CB -0.801 31.725 32.500 0.043 0.000 0.714 85 K HN 0.177 nan 8.250 nan 0.000 0.443 86 P HA -0.112 nan 4.420 nan 0.000 0.218 86 P C 1.519 178.877 177.300 0.096 0.000 1.149 86 P CA 1.064 64.213 63.100 0.081 0.000 0.817 86 P CB -0.010 31.720 31.700 0.051 0.000 0.785 87 V N -0.662 119.317 119.914 0.108 0.000 2.307 87 V HA -0.247 3.872 4.120 -0.001 0.000 0.245 87 V C 2.643 178.836 176.094 0.166 0.000 1.045 87 V CA 1.755 64.125 62.300 0.117 0.000 1.024 87 V CB -1.637 30.247 31.823 0.101 0.000 0.651 87 V HN -0.026 nan 8.190 nan 0.000 0.449 88 Y N 1.527 121.870 120.300 0.073 0.000 2.128 88 Y HA -0.266 4.283 4.550 -0.001 0.000 0.284 88 Y C 2.297 178.241 175.900 0.073 0.000 1.154 88 Y CA 2.169 60.319 58.100 0.083 0.000 1.149 88 Y CB -0.292 38.203 38.460 0.058 0.000 0.976 88 Y HN 0.287 nan 8.280 nan 0.000 0.505 89 D N -0.842 119.657 120.400 0.165 0.000 2.312 89 D HA -0.121 4.518 4.640 -0.001 0.000 0.211 89 D C 2.354 178.661 176.300 0.013 0.000 0.964 89 D CA 1.281 55.321 54.000 0.067 0.000 0.877 89 D CB -0.300 40.574 40.800 0.124 0.000 0.924 89 D HN 0.501 nan 8.370 nan 0.000 0.515 90 S N -0.526 115.197 115.700 0.039 0.000 2.453 90 S HA -0.020 4.450 4.470 -0.001 0.000 0.231 90 S C 1.042 175.677 174.600 0.059 0.000 1.005 90 S CA 0.014 58.242 58.200 0.048 0.000 0.949 90 S CB -0.222 63.015 63.200 0.061 0.000 0.774 90 S HN 0.110 nan 8.310 nan 0.000 0.510 91 L N 3.224 124.457 121.223 0.017 0.000 2.418 91 L HA 0.321 4.660 4.340 -0.001 0.000 0.265 91 L C 0.678 177.511 176.870 -0.062 0.000 1.143 91 L CA -0.837 54.017 54.840 0.023 0.000 0.809 91 L CB 0.392 42.437 42.059 -0.024 0.000 1.124 91 L HN 0.401 nan 8.230 nan 0.000 0.456 92 D N 1.450 121.822 120.400 -0.047 0.000 2.371 92 D HA 0.044 4.684 4.640 -0.001 0.000 0.242 92 D C 0.806 177.016 176.300 -0.150 0.000 1.218 92 D CA -0.062 53.885 54.000 -0.089 0.000 0.945 92 D CB 1.321 42.064 40.800 -0.096 0.000 1.137 92 D HN 0.583 nan 8.370 nan 0.000 0.464 93 A N 0.836 123.584 122.820 -0.121 0.000 1.902 93 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 93 A C 2.372 179.866 177.584 -0.149 0.000 1.181 93 A CA 1.521 53.496 52.037 -0.104 0.000 0.623 93 A CB -0.837 18.147 19.000 -0.027 0.000 0.818 93 A HN 0.447 nan 8.150 nan 0.000 0.443 94 V N -0.245 119.518 119.914 -0.251 0.000 2.323 94 V HA -0.218 3.901 4.120 -0.001 0.000 0.244 94 V C 2.584 178.366 176.094 -0.520 0.000 1.041 94 V CA 2.089 64.083 62.300 -0.510 0.000 1.025 94 V CB -0.790 30.576 31.823 -0.762 0.000 0.656 94 V HN 0.512 nan 8.190 nan 0.000 0.451 95 R N -0.263 119.995 120.500 -0.403 0.000 2.120 95 R HA -0.087 4.253 4.340 -0.001 0.000 0.234 95 R C 2.530 178.684 176.300 -0.244 0.000 1.123 95 R CA 1.118 57.014 56.100 -0.339 0.000 0.975 95 R CB -0.314 29.858 30.300 -0.214 0.000 0.866 95 R HN 0.472 nan 8.270 nan 0.000 0.446 96 R N -0.062 120.305 120.500 -0.221 0.000 2.105 96 R HA -0.152 4.188 4.340 -0.001 0.000 0.239 96 R C 2.337 178.624 176.300 -0.023 0.000 1.135 96 R CA 1.532 57.508 56.100 -0.207 0.000 0.967 96 R CB -0.520 29.528 30.300 -0.420 0.000 0.861 96 R HN 0.301 nan 8.270 nan 0.000 0.442 97 C N 0.029 119.270 119.300 -0.098 0.000 2.425 97 C HA -0.061 4.398 4.460 -0.001 0.000 0.277 97 C C 2.937 177.843 174.990 -0.139 0.000 1.280 97 C CA 0.697 59.692 59.018 -0.037 0.000 1.744 97 C CB -0.968 26.834 27.740 0.103 0.000 1.989 97 C HN 0.576 nan 8.230 nan 0.000 0.491 98 A N 0.522 123.111 122.820 -0.385 0.000 1.933 98 A HA 0.069 4.389 4.320 -0.001 0.000 0.218 98 A C 2.360 179.679 177.584 -0.441 0.000 1.175 98 A CA 2.010 53.655 52.037 -0.653 0.000 0.628 98 A CB -0.813 17.270 19.000 -1.528 0.000 0.814 98 A HN 0.565 nan 8.150 nan 0.000 0.444 99 A N 0.059 122.792 122.820 -0.144 0.000 1.902 99 A HA -0.078 4.241 4.320 -0.001 0.000 0.217 99 A C 2.103 179.778 177.584 0.152 0.000 1.181 99 A CA 1.516 53.721 52.037 0.280 0.000 0.623 99 A CB -0.616 18.667 19.000 0.471 0.000 0.818 99 A HN 0.499 nan 8.150 nan 0.000 0.443 100 I N 0.000 120.645 120.570 0.124 0.000 2.226 100 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 100 I C 2.526 178.688 176.117 0.075 0.000 1.100 100 I CA 1.405 62.749 61.300 0.074 0.000 1.374 100 I CB -0.477 37.550 38.000 0.044 0.000 1.057 100 I HN 0.421 nan 8.210 nan 0.000 0.413 101 N N 1.012 119.734 118.700 0.038 0.000 2.084 101 N HA -0.268 4.472 4.740 -0.001 0.000 0.190 101 N C 1.913 177.500 175.510 0.129 0.000 1.030 101 N CA 1.755 54.847 53.050 0.070 0.000 0.849 101 N CB -0.163 38.355 38.487 0.051 0.000 1.012 101 N HN 0.428 nan 8.380 nan 0.000 0.423 102 Q N 0.155 119.994 119.800 0.065 0.000 2.061 102 Q HA -0.090 4.250 4.340 -0.001 0.000 0.204 102 Q C 2.055 177.977 176.000 -0.131 0.000 0.984 102 Q CA 1.510 57.255 55.803 -0.096 0.000 0.846 102 Q CB 0.139 28.758 28.738 -0.198 0.000 0.902 102 Q HN 0.196 nan 8.270 nan 0.000 0.421 103 V N 0.499 120.381 119.914 -0.053 0.000 2.427 103 V HA -0.221 3.898 4.120 -0.001 0.000 0.248 103 V C 1.933 178.028 176.094 0.002 0.000 1.051 103 V CA 1.706 63.967 62.300 -0.064 0.000 1.048 103 V CB -0.693 31.096 31.823 -0.056 0.000 0.666 103 V HN 0.412 nan 8.190 nan 0.000 0.456 104 F N 0.690 120.611 119.950 -0.049 0.000 2.091 104 F HA -0.302 4.226 4.527 0.002 0.000 0.299 104 F C 2.641 178.446 175.800 0.007 0.000 1.103 104 F CA 2.532 60.528 58.000 -0.006 0.000 1.228 104 F CB -0.112 38.910 39.000 0.037 0.000 0.984 104 F HN 0.127 nan 8.300 nan 0.000 0.477 105 Q N -0.310 119.662 119.800 0.287 0.000 2.049 105 Q HA -0.164 4.176 4.340 -0.001 0.000 0.198 105 Q C 1.970 177.996 176.000 0.043 0.000 0.971 105 Q CA 1.741 57.667 55.803 0.205 0.000 0.833 105 Q CB -0.044 28.845 28.738 0.253 0.000 0.896 105 Q HN 0.480 nan 8.270 nan 0.000 0.434 106 M N -0.620 118.941 119.600 -0.065 0.000 2.414 106 M HA 0.210 4.689 4.480 -0.001 0.000 0.251 106 M C 0.955 177.186 176.300 -0.115 0.000 1.116 106 M CA 0.490 55.718 55.300 -0.121 0.000 1.056 106 M CB 1.020 33.436 32.600 -0.307 0.000 1.388 106 M HN 0.379 nan 8.290 nan 0.000 0.487 107 G N 1.760 110.488 108.800 -0.121 0.000 2.569 107 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.259 107 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.259 107 G C 0.052 174.878 174.900 -0.123 0.000 1.263 107 G CA 0.221 45.250 45.100 -0.119 0.000 0.928 107 G HN 0.542 nan 8.290 nan 0.000 0.572 108 E N -0.316 119.826 120.200 -0.098 0.000 2.562 108 E HA 0.133 4.483 4.350 -0.001 0.000 0.214 108 E C 2.370 178.935 176.600 -0.058 0.000 0.979 108 E CA 0.721 57.069 56.400 -0.087 0.000 1.002 108 E CB 0.390 30.047 29.700 -0.073 0.000 1.048 108 E HN 0.684 nan 8.360 nan 0.000 0.488 109 T N -1.927 112.599 114.554 -0.047 0.000 2.915 109 T HA -0.073 4.276 4.350 -0.001 0.000 0.269 109 T C 1.737 176.442 174.700 0.008 0.000 1.071 109 T CA 1.061 63.150 62.100 -0.018 0.000 1.132 109 T CB -0.055 68.804 68.868 -0.014 0.000 0.878 109 T HN 0.133 nan 8.240 nan 0.000 0.479 110 G N 0.303 109.109 108.800 0.010 0.000 3.371 110 G HA2 0.345 4.305 3.960 -0.001 0.000 0.248 110 G HA3 0.345 4.305 3.960 -0.001 0.000 0.248 110 G C 1.205 176.183 174.900 0.129 0.000 1.161 110 G CA -0.049 45.102 45.100 0.085 0.000 0.796 110 G HN 0.403 nan 8.290 nan 0.000 0.539 111 V N 1.435 121.373 119.914 0.039 0.000 2.332 111 V HA -0.263 3.857 4.120 -0.001 0.000 0.248 111 V C 3.227 179.396 176.094 0.125 0.000 1.055 111 V CA 2.330 64.658 62.300 0.047 0.000 1.038 111 V CB -0.587 31.233 31.823 -0.006 0.000 0.651 111 V HN 0.462 nan 8.190 nan 0.000 0.450 112 A N 0.343 123.218 122.820 0.092 0.000 1.933 112 A HA -0.092 4.228 4.320 -0.001 0.000 0.218 112 A C 2.411 180.049 177.584 0.090 0.000 1.175 112 A CA 1.787 53.870 52.037 0.075 0.000 0.628 112 A CB -1.148 17.879 19.000 0.045 0.000 0.814 112 A HN 0.555 nan 8.150 nan 0.000 0.444 113 G N -1.583 107.294 108.800 0.128 0.000 2.462 113 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.220 113 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.220 113 G C 1.024 175.913 174.900 -0.018 0.000 1.121 113 G CA 0.876 46.016 45.100 0.067 0.000 0.758 113 G HN 0.501 nan 8.290 nan 0.000 0.559 114 F N 0.957 120.903 119.950 -0.006 0.000 2.645 114 F HA 0.192 4.718 4.527 -0.001 0.000 0.300 114 F C 2.388 178.174 175.800 -0.022 0.000 1.115 114 F CA -0.034 57.958 58.000 -0.014 0.000 1.355 114 F CB 0.210 39.187 39.000 -0.039 0.000 1.026 114 F HN -0.043 nan 8.300 nan 0.000 0.536 115 T N 0.115 114.727 114.554 0.097 0.000 2.653 115 T HA -0.256 4.093 4.350 -0.001 0.000 0.268 115 T C 1.920 176.635 174.700 0.024 0.000 1.035 115 T CA 1.897 64.027 62.100 0.049 0.000 1.154 115 T CB -0.191 68.691 68.868 0.024 0.000 0.862 115 T HN 0.300 nan 8.240 nan 0.000 0.441 116 N N 0.781 119.478 118.700 -0.004 0.000 2.142 116 N HA -0.015 4.725 4.740 -0.001 0.000 0.186 116 N C 2.246 177.749 175.510 -0.010 0.000 1.023 116 N CA 0.977 54.015 53.050 -0.019 0.000 0.852 116 N CB -0.559 37.903 38.487 -0.041 0.000 0.998 116 N HN 0.263 nan 8.380 nan 0.000 0.424 117 S N 1.422 117.127 115.700 0.008 0.000 2.359 117 S HA 0.008 4.478 4.470 -0.001 0.000 0.224 117 S C 2.174 176.781 174.600 0.011 0.000 1.035 117 S CA 0.701 58.921 58.200 0.032 0.000 1.018 117 S CB -0.266 63.019 63.200 0.140 0.000 0.876 117 S HN 0.228 nan 8.310 nan 0.000 0.448 118 L N 0.939 122.184 121.223 0.038 0.000 2.046 118 L HA -0.108 4.232 4.340 -0.001 0.000 0.208 118 L C 2.722 179.592 176.870 -0.000 0.000 1.077 118 L CA 1.303 56.153 54.840 0.017 0.000 0.747 118 L CB -0.455 41.629 42.059 0.042 0.000 0.896 118 L HN 0.258 nan 8.230 nan 0.000 0.432 119 R N 0.357 120.854 120.500 -0.006 0.000 2.073 119 R HA -0.172 4.167 4.340 -0.001 0.000 0.234 119 R C 2.328 178.595 176.300 -0.054 0.000 1.134 119 R CA 1.606 57.691 56.100 -0.025 0.000 0.952 119 R CB -0.168 30.117 30.300 -0.024 0.000 0.850 119 R HN 0.276 nan 8.270 nan 0.000 0.433 120 M N 0.478 120.044 119.600 -0.056 0.000 2.159 120 M HA -0.165 4.314 4.480 -0.001 0.000 0.263 120 M C 2.246 178.462 176.300 -0.139 0.000 1.063 120 M CA 1.499 56.744 55.300 -0.092 0.000 1.110 120 M CB -0.180 32.385 32.600 -0.059 0.000 1.374 120 M HN 0.187 nan 8.290 nan 0.000 0.411 121 L N -0.347 120.839 121.223 -0.062 0.000 2.017 121 L HA -0.250 4.090 4.340 -0.001 0.000 0.208 121 L C 2.670 179.502 176.870 -0.064 0.000 1.073 121 L CA 1.530 56.378 54.840 0.014 0.000 0.745 121 L CB -0.690 41.409 42.059 0.066 0.000 0.894 121 L HN 0.400 nan 8.230 nan 0.000 0.432 122 Q N -0.108 119.665 119.800 -0.045 0.000 2.170 122 Q HA -0.242 4.097 4.340 -0.001 0.000 0.203 122 Q C 2.085 178.009 176.000 -0.127 0.000 0.976 122 Q CA 1.396 57.173 55.803 -0.043 0.000 0.858 122 Q CB 0.083 28.814 28.738 -0.013 0.000 0.907 122 Q HN 0.534 nan 8.270 nan 0.000 0.433 123 Q N 0.010 119.701 119.800 -0.181 0.000 2.488 123 Q HA -0.042 4.298 4.340 -0.001 0.000 0.211 123 Q C -0.314 175.444 176.000 -0.403 0.000 0.967 123 Q CA 0.478 56.146 55.803 -0.224 0.000 0.926 123 Q CB 0.290 28.920 28.738 -0.180 0.000 0.992 123 Q HN 0.229 nan 8.270 nan 0.000 0.506 124 K N 0.229 120.207 120.400 -0.705 0.000 3.069 124 K HA -0.207 4.112 4.320 -0.001 0.000 0.267 124 K C -0.713 175.076 176.600 -1.351 0.000 1.082 124 K CA 0.533 55.887 56.287 -1.555 0.000 0.782 124 K CB -1.383 30.541 32.500 -0.959 0.000 1.230 124 K HN 0.268 nan 8.250 nan 0.000 0.488 125 R N 0.362 120.406 120.500 -0.760 0.000 3.266 125 R HA 0.077 4.417 4.340 -0.001 0.000 0.224 125 R C 0.685 176.853 176.300 -0.220 0.000 1.525 125 R CA -0.208 55.648 56.100 -0.406 0.000 1.364 125 R CB -0.187 29.983 30.300 -0.217 0.000 1.276 125 R HN 0.303 nan 8.270 nan 0.000 0.660 126 W N 0.632 121.940 121.300 0.014 0.000 2.381 126 W HA -0.134 4.527 4.660 0.002 0.000 0.301 126 W C 1.256 177.792 176.519 0.029 0.000 1.205 126 W CA 0.255 57.618 57.345 0.029 0.000 1.285 126 W CB 0.115 29.598 29.460 0.037 0.000 1.133 126 W HN 0.397 nan 8.180 nan 0.000 0.521 127 D N 0.169 120.709 120.400 0.232 0.000 2.149 127 D HA -0.132 4.508 4.640 -0.001 0.000 0.201 127 D C 1.766 178.118 176.300 0.087 0.000 0.972 127 D CA 1.300 55.385 54.000 0.141 0.000 0.835 127 D CB -0.410 40.446 40.800 0.094 0.000 0.966 127 D HN 0.236 nan 8.370 nan 0.000 0.476 128 E N 0.527 120.759 120.200 0.053 0.000 2.077 128 E HA -0.123 4.227 4.350 -0.001 0.000 0.193 128 E C 2.099 178.717 176.600 0.030 0.000 0.989 128 E CA 1.023 57.434 56.400 0.018 0.000 0.800 128 E CB -0.068 29.622 29.700 -0.016 0.000 0.746 128 E HN 0.195 nan 8.360 nan 0.000 0.452 129 A N 1.504 124.358 122.820 0.056 0.000 1.883 129 A HA -0.198 4.122 4.320 -0.001 0.000 0.217 129 A C 2.402 180.044 177.584 0.097 0.000 1.186 129 A CA 1.946 54.024 52.037 0.069 0.000 0.624 129 A CB -0.805 18.266 19.000 0.118 0.000 0.822 129 A HN 0.311 nan 8.150 nan 0.000 0.444 130 A N -0.773 122.130 122.820 0.138 0.000 1.902 130 A HA 0.023 4.342 4.320 -0.001 0.000 0.217 130 A C 2.244 179.869 177.584 0.069 0.000 1.181 130 A CA 1.744 53.867 52.037 0.142 0.000 0.623 130 A CB -0.922 18.170 19.000 0.153 0.000 0.818 130 A HN 0.395 nan 8.150 nan 0.000 0.443 131 V N 1.145 121.079 119.914 0.033 0.000 2.295 131 V HA -0.272 3.848 4.120 -0.001 0.000 0.246 131 V C 2.527 178.605 176.094 -0.027 0.000 1.049 131 V CA 2.168 64.456 62.300 -0.019 0.000 1.024 131 V CB -0.911 30.901 31.823 -0.018 0.000 0.648 131 V HN 0.739 nan 8.190 nan 0.000 0.447 132 N N 0.197 118.895 118.700 -0.003 0.000 2.120 132 N HA -0.136 4.603 4.740 -0.001 0.000 0.188 132 N C 1.877 177.394 175.510 0.010 0.000 1.024 132 N CA 1.447 54.487 53.050 -0.017 0.000 0.852 132 N CB -0.097 38.378 38.487 -0.020 0.000 1.003 132 N HN 0.430 nan 8.380 nan 0.000 0.424 133 L N 0.755 122.044 121.223 0.110 0.000 2.131 133 L HA -0.115 4.224 4.340 -0.001 0.000 0.210 133 L C 2.414 179.464 176.870 0.300 0.000 1.092 133 L CA 1.178 56.206 54.840 0.313 0.000 0.759 133 L CB -0.326 42.008 42.059 0.458 0.000 0.903 133 L HN 0.170 nan 8.230 nan 0.000 0.435 134 A N -0.768 122.082 122.820 0.049 0.000 2.167 134 A HA -0.063 4.257 4.320 -0.001 0.000 0.214 134 A C 1.281 178.766 177.584 -0.164 0.000 1.151 134 A CA 0.540 52.438 52.037 -0.231 0.000 0.735 134 A CB -0.190 18.437 19.000 -0.621 0.000 0.802 134 A HN 0.229 nan 8.150 nan 0.000 0.467 135 K N 1.918 122.278 120.400 -0.067 0.000 2.502 135 K HA 0.227 4.547 4.320 -0.001 0.000 0.244 135 K C -0.655 175.937 176.600 -0.014 0.000 1.249 135 K CA 0.203 56.457 56.287 -0.054 0.000 1.193 135 K CB -0.189 32.267 32.500 -0.073 0.000 1.674 135 K HN 0.503 nan 8.250 nan 0.000 0.302 136 S N -1.111 114.645 115.700 0.094 0.000 2.537 136 S HA 0.269 4.738 4.470 -0.001 0.000 0.270 136 S C 0.569 175.313 174.600 0.241 0.000 1.142 136 S CA -1.137 57.163 58.200 0.168 0.000 0.870 136 S CB 2.106 65.517 63.200 0.352 0.000 1.112 136 S HN 0.474 nan 8.310 nan 0.000 0.466 137 R N 0.068 120.702 120.500 0.224 0.000 2.103 137 R HA -0.165 4.174 4.340 -0.001 0.000 0.242 137 R C 1.836 178.317 176.300 0.303 0.000 1.142 137 R CA 2.356 58.588 56.100 0.219 0.000 0.960 137 R CB -0.504 29.912 30.300 0.193 0.000 0.858 137 R HN 0.810 nan 8.270 nan 0.000 0.439 138 W N 0.690 122.120 121.300 0.217 0.000 2.301 138 W HA -0.330 4.330 4.660 -0.000 0.000 0.325 138 W C 1.947 178.572 176.519 0.177 0.000 1.250 138 W CA 2.034 59.510 57.345 0.218 0.000 1.261 138 W CB -1.220 28.441 29.460 0.336 0.000 1.157 138 W HN 0.216 nan 8.180 nan 0.000 0.473 139 Y N 1.428 121.695 120.300 -0.055 0.000 2.145 139 Y HA -0.271 4.278 4.550 -0.002 0.000 0.286 139 Y C 2.257 178.064 175.900 -0.155 0.000 1.145 139 Y CA 2.811 60.720 58.100 -0.318 0.000 1.148 139 Y CB -0.955 37.398 38.460 -0.179 0.000 0.981 139 Y HN 0.056 nan 8.280 nan 0.000 0.507 140 N N -0.737 118.031 118.700 0.114 0.000 2.309 140 N HA -0.163 4.576 4.740 -0.001 0.000 0.182 140 N C 1.601 177.089 175.510 -0.036 0.000 1.018 140 N CA 1.181 54.271 53.050 0.066 0.000 0.876 140 N CB -0.023 38.536 38.487 0.120 0.000 0.972 140 N HN 0.376 nan 8.380 nan 0.000 0.434 141 Q N -0.498 119.288 119.800 -0.024 0.000 2.204 141 Q HA 0.057 4.397 4.340 -0.001 0.000 0.198 141 Q C 0.565 176.520 176.000 -0.076 0.000 0.946 141 Q CA 1.033 56.825 55.803 -0.018 0.000 0.859 141 Q CB 0.080 28.848 28.738 0.050 0.000 0.946 141 Q HN 0.411 nan 8.270 nan 0.000 0.474 142 T N -1.635 112.826 114.554 -0.155 0.000 3.466 142 T HA 0.292 4.641 4.350 -0.001 0.000 0.297 142 T C -2.255 172.185 174.700 -0.433 0.000 1.640 142 T CA -1.567 60.412 62.100 -0.202 0.000 1.631 142 T CB 1.268 70.096 68.868 -0.067 0.000 0.928 142 T HN -0.090 nan 8.240 nan 0.000 0.688 143 P HA -0.030 nan 4.420 nan 0.000 0.217 143 P C 0.791 177.728 177.300 -0.605 0.000 1.151 143 P CA 0.989 63.539 63.100 -0.916 0.000 0.828 143 P CB 0.337 31.622 31.700 -0.692 0.000 0.788 144 D N -0.455 119.749 120.400 -0.327 0.000 2.117 144 D HA -0.130 4.509 4.640 -0.001 0.000 0.198 144 D C 2.199 178.386 176.300 -0.188 0.000 0.982 144 D CA 0.843 54.717 54.000 -0.210 0.000 0.828 144 D CB -0.472 40.246 40.800 -0.137 0.000 0.967 144 D HN 0.102 nan 8.370 nan 0.000 0.464 145 R N 0.747 121.145 120.500 -0.170 0.000 2.066 145 R HA -0.025 4.315 4.340 -0.001 0.000 0.232 145 R C 2.062 178.303 176.300 -0.098 0.000 1.131 145 R CA 1.234 57.291 56.100 -0.072 0.000 0.955 145 R CB -0.220 30.092 30.300 0.021 0.000 0.851 145 R HN 0.091 nan 8.270 nan 0.000 0.432 146 A N 1.499 124.103 122.820 -0.361 0.000 1.933 146 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 146 A C 2.095 179.536 177.584 -0.239 0.000 1.175 146 A CA 1.374 53.023 52.037 -0.646 0.000 0.628 146 A CB -0.372 17.757 19.000 -1.451 0.000 0.814 146 A HN 0.283 nan 8.150 nan 0.000 0.444 147 K N -0.626 119.675 120.400 -0.166 0.000 2.063 147 K HA -0.160 4.159 4.320 -0.001 0.000 0.208 147 K C 2.337 178.950 176.600 0.023 0.000 1.048 147 K CA 1.558 57.870 56.287 0.042 0.000 0.928 147 K CB -0.205 32.299 32.500 0.008 0.000 0.713 147 K HN 0.444 nan 8.250 nan 0.000 0.442 148 R N 0.212 120.684 120.500 -0.046 0.000 2.073 148 R HA -0.094 4.246 4.340 -0.001 0.000 0.234 148 R C 2.342 178.717 176.300 0.124 0.000 1.134 148 R CA 1.222 57.264 56.100 -0.096 0.000 0.952 148 R CB -0.367 29.715 30.300 -0.363 0.000 0.850 148 R HN 0.011 nan 8.270 nan 0.000 0.433 149 V N 1.335 121.389 119.914 0.234 0.000 2.358 149 V HA -0.214 3.906 4.120 -0.001 0.000 0.246 149 V C 2.255 178.545 176.094 0.326 0.000 1.047 149 V CA 1.618 64.112 62.300 0.323 0.000 1.035 149 V CB -0.352 31.790 31.823 0.532 0.000 0.658 149 V HN 0.268 nan 8.190 nan 0.000 0.452 150 I N -0.070 120.736 120.570 0.393 0.000 2.226 150 I HA -0.228 3.942 4.170 -0.001 0.000 0.245 150 I C 2.543 178.824 176.117 0.274 0.000 1.100 150 I CA 1.725 63.289 61.300 0.439 0.000 1.374 150 I CB -0.605 37.592 38.000 0.328 0.000 1.057 150 I HN 0.294 nan 8.210 nan 0.000 0.413 151 T N 0.147 114.797 114.554 0.159 0.000 2.759 151 T HA -0.171 4.179 4.350 -0.001 0.000 0.269 151 T C 1.883 176.602 174.700 0.032 0.000 1.042 151 T CA 2.036 64.186 62.100 0.083 0.000 1.140 151 T CB -0.312 68.582 68.868 0.043 0.000 0.864 151 T HN 0.402 nan 8.240 nan 0.000 0.455 152 T N 1.379 115.947 114.554 0.022 0.000 2.708 152 T HA -0.004 4.345 4.350 -0.001 0.000 0.266 152 T C 1.613 176.185 174.700 -0.213 0.000 1.037 152 T CA 1.038 63.050 62.100 -0.147 0.000 1.146 152 T CB -0.572 68.191 68.868 -0.176 0.000 0.865 152 T HN 0.388 nan 8.240 nan 0.000 0.435 153 F N 1.004 120.917 119.950 -0.062 0.000 2.171 153 F HA -0.016 4.512 4.527 0.001 0.000 0.300 153 F C 2.803 178.486 175.800 -0.196 0.000 1.090 153 F CA 0.784 58.727 58.000 -0.095 0.000 1.293 153 F CB -0.074 38.984 39.000 0.098 0.000 1.013 153 F HN -0.035 nan 8.300 nan 0.000 0.486 154 R N 0.118 120.685 120.500 0.111 0.000 2.090 154 R HA -0.119 4.220 4.340 -0.001 0.000 0.228 154 R C 2.014 178.210 176.300 -0.172 0.000 1.110 154 R CA 1.895 58.032 56.100 0.061 0.000 0.973 154 R CB -0.281 30.090 30.300 0.118 0.000 0.869 154 R HN 0.344 nan 8.270 nan 0.000 0.440 155 T N -4.583 109.842 114.554 -0.215 0.000 2.990 155 T HA 0.179 4.528 4.350 -0.001 0.000 0.250 155 T C 1.213 175.701 174.700 -0.354 0.000 1.041 155 T CA 0.460 62.415 62.100 -0.242 0.000 1.010 155 T CB 0.682 69.473 68.868 -0.129 0.000 1.003 155 T HN 0.319 nan 8.240 nan 0.000 0.499 156 G N 2.350 110.881 108.800 -0.448 0.000 2.321 156 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.287 156 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.287 156 G C 0.228 174.876 174.900 -0.421 0.000 1.018 156 G CA 0.902 45.718 45.100 -0.473 0.000 0.855 156 G HN 1.231 nan 8.290 nan 0.000 0.507 157 T N -4.786 109.550 114.554 -0.364 0.000 2.926 157 T HA 0.575 4.924 4.350 -0.001 0.000 0.289 157 T C 0.456 174.971 174.700 -0.308 0.000 1.054 157 T CA -0.723 61.203 62.100 -0.291 0.000 1.015 157 T CB 1.389 70.196 68.868 -0.101 0.000 1.167 157 T HN 0.261 nan 8.240 nan 0.000 0.526 158 W N 0.312 121.620 121.300 0.014 0.000 3.400 158 W HA 0.243 4.902 4.660 -0.003 0.000 0.347 158 W C 0.791 177.373 176.519 0.106 0.000 1.218 158 W CA -0.611 56.779 57.345 0.074 0.000 1.837 158 W CB 0.090 29.575 29.460 0.043 0.000 1.067 158 W HN 0.749 nan 8.180 nan 0.000 0.701 159 D N 0.712 121.240 120.400 0.212 0.000 2.149 159 D HA -0.192 4.447 4.640 -0.001 0.000 0.198 159 D C 2.234 178.599 176.300 0.109 0.000 0.990 159 D CA 1.561 55.642 54.000 0.134 0.000 0.839 159 D CB -0.404 40.432 40.800 0.061 0.000 0.948 159 D HN 0.175 nan 8.370 nan 0.000 0.460 160 A N -0.720 122.161 122.820 0.103 0.000 2.168 160 A HA -0.113 4.206 4.320 -0.001 0.000 0.215 160 A C 1.083 178.513 177.584 -0.255 0.000 1.152 160 A CA 0.703 52.688 52.037 -0.085 0.000 0.716 160 A CB -0.473 18.434 19.000 -0.155 0.000 0.794 160 A HN 0.279 nan 8.150 nan 0.000 0.465 161 Y N -0.796 119.585 120.300 0.135 0.000 2.531 161 Y HA 0.309 4.858 4.550 -0.002 0.000 0.249 161 Y C 0.461 176.391 175.900 0.049 0.000 1.168 161 Y CA -0.107 58.051 58.100 0.097 0.000 1.226 161 Y CB 0.171 38.710 38.460 0.132 0.000 1.177 161 Y HN 0.192 nan 8.280 nan 0.000 0.527 162 K N 0.000 120.486 120.400 0.143 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.342 56.287 0.091 0.000 0.838 162 K CB 0.000 32.530 32.500 0.049 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543