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 1c6b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNAAKSRWYN QTPNRAKRVI 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 0.000 175.825 176.300 -0.791 0.000 1.140 1 M CA 0.000 54.731 55.300 -0.948 0.000 0.988 1 M CB 0.000 31.398 32.600 -2.003 0.000 1.302 2 N N 1.710 120.029 118.700 -0.636 0.000 3.106 2 N HA 0.434 5.173 4.740 -0.001 0.000 0.253 2 N C -0.163 175.219 175.510 -0.213 0.000 1.506 2 N CA -0.858 52.045 53.050 -0.245 0.000 0.876 2 N CB 0.253 38.711 38.487 -0.050 0.000 1.452 2 N HN 0.538 nan 8.380 nan 0.000 0.542 3 I N -0.274 120.237 120.570 -0.099 0.000 2.194 3 I HA -0.063 4.107 4.170 -0.001 0.000 0.246 3 I C 1.179 177.111 176.117 -0.308 0.000 1.093 3 I CA 1.513 62.680 61.300 -0.222 0.000 1.355 3 I CB -0.518 37.305 38.000 -0.294 0.000 1.046 3 I HN 0.581 nan 8.210 nan 0.000 0.413 4 F N 0.937 120.808 119.950 -0.132 0.000 2.060 4 F HA -0.162 4.365 4.527 -0.001 0.000 0.295 4 F C 2.560 178.399 175.800 0.064 0.000 1.120 4 F CA 1.911 59.882 58.000 -0.048 0.000 1.205 4 F CB -0.975 37.961 39.000 -0.106 0.000 0.986 4 F HN 0.076 nan 8.300 nan 0.000 0.470 5 E N -0.103 120.157 120.200 0.100 0.000 2.118 5 E HA -0.282 4.067 4.350 -0.001 0.000 0.195 5 E C 2.194 178.736 176.600 -0.096 0.000 0.992 5 E CA 1.438 57.825 56.400 -0.021 0.000 0.804 5 E CB -0.305 29.294 29.700 -0.169 0.000 0.741 5 E HN 0.435 nan 8.360 nan 0.000 0.458 6 M N 0.552 120.021 119.600 -0.220 0.000 2.067 6 M HA -0.183 4.296 4.480 -0.001 0.000 0.260 6 M C 2.115 178.353 176.300 -0.104 0.000 1.069 6 M CA 1.525 56.640 55.300 -0.308 0.000 1.117 6 M CB 0.020 32.417 32.600 -0.339 0.000 1.334 6 M HN 0.109 nan 8.290 nan 0.000 0.407 7 L N -0.329 120.850 121.223 -0.073 0.000 2.201 7 L HA -0.168 4.171 4.340 -0.001 0.000 0.212 7 L C 2.563 179.401 176.870 -0.053 0.000 1.105 7 L CA 0.837 55.627 54.840 -0.084 0.000 0.775 7 L CB -0.567 41.353 42.059 -0.231 0.000 0.913 7 L HN 0.332 nan 8.230 nan 0.000 0.440 8 R N 0.848 121.358 120.500 0.016 0.000 2.120 8 R HA -0.131 4.208 4.340 -0.001 0.000 0.234 8 R C 1.948 178.229 176.300 -0.032 0.000 1.123 8 R CA 1.561 57.614 56.100 -0.078 0.000 0.975 8 R CB -0.420 29.878 30.300 -0.002 0.000 0.866 8 R HN 0.288 nan 8.270 nan 0.000 0.446 9 I N 0.173 120.761 120.570 0.030 0.000 2.233 9 I HA -0.182 3.987 4.170 -0.001 0.000 0.243 9 I C 1.320 177.488 176.117 0.084 0.000 1.093 9 I CA 1.362 62.707 61.300 0.075 0.000 1.380 9 I CB -0.212 37.895 38.000 0.178 0.000 1.067 9 I HN 0.146 nan 8.210 nan 0.000 0.413 10 D N 0.396 120.869 120.400 0.121 0.000 2.269 10 D HA -0.107 4.533 4.640 -0.001 0.000 0.208 10 D C 1.890 178.234 176.300 0.074 0.000 0.963 10 D CA 0.950 55.019 54.000 0.114 0.000 0.864 10 D CB 0.034 40.931 40.800 0.162 0.000 0.936 10 D HN 0.352 nan 8.370 nan 0.000 0.505 11 E N -0.090 120.133 120.200 0.038 0.000 2.447 11 E HA 0.230 4.579 4.350 -0.001 0.000 0.204 11 E C 1.319 177.927 176.600 0.013 0.000 0.977 11 E CA 0.307 56.746 56.400 0.066 0.000 0.950 11 E CB 1.043 30.791 29.700 0.081 0.000 0.975 11 E HN 0.158 nan 8.360 nan 0.000 0.496 12 G N 1.807 110.582 108.800 -0.041 0.000 2.750 12 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.228 12 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.228 12 G C -0.868 173.971 174.900 -0.102 0.000 1.367 12 G CA -0.081 44.973 45.100 -0.078 0.000 0.871 12 G HN 0.178 nan 8.290 nan 0.000 0.560 13 L N -0.018 121.141 121.223 -0.106 0.000 2.406 13 L HA 0.898 5.238 4.340 -0.001 0.000 0.272 13 L C -0.081 176.739 176.870 -0.084 0.000 0.980 13 L CA -0.724 54.068 54.840 -0.081 0.000 0.831 13 L CB 1.698 43.715 42.059 -0.070 0.000 1.253 13 L HN 0.815 nan 8.230 nan 0.000 0.406 14 R N 5.376 125.861 120.500 -0.025 0.000 2.564 14 R HA 0.475 4.815 4.340 -0.001 0.000 0.284 14 R C -0.098 176.270 176.300 0.112 0.000 1.031 14 R CA -0.695 55.394 56.100 -0.019 0.000 0.904 14 R CB 1.858 32.035 30.300 -0.205 0.000 1.199 14 R HN 0.708 nan 8.270 nan 0.000 0.443 15 L N 1.247 122.515 121.223 0.075 0.000 2.592 15 L HA 0.231 4.571 4.340 -0.001 0.000 0.227 15 L C 0.118 177.046 176.870 0.096 0.000 1.127 15 L CA 0.601 55.488 54.840 0.079 0.000 0.884 15 L CB -0.065 42.020 42.059 0.043 0.000 1.065 15 L HN 0.322 nan 8.230 nan 0.000 0.457 16 K N 0.139 120.618 120.400 0.131 0.000 2.259 16 K HA 0.494 4.813 4.320 -0.001 0.000 0.249 16 K C -0.386 176.342 176.600 0.214 0.000 0.942 16 K CA -0.642 55.724 56.287 0.131 0.000 0.816 16 K CB 2.466 35.026 32.500 0.100 0.000 1.155 16 K HN -0.136 nan 8.250 nan 0.000 0.428 17 I N 4.175 124.828 120.570 0.140 0.000 2.826 17 I HA -0.102 4.067 4.170 -0.001 0.000 0.295 17 I C -0.257 176.009 176.117 0.248 0.000 1.213 17 I CA 0.614 61.993 61.300 0.131 0.000 1.436 17 I CB -0.199 37.818 38.000 0.029 0.000 1.348 17 I HN 0.539 nan 8.210 nan 0.000 0.570 18 Y N 4.524 124.921 120.300 0.162 0.000 2.698 18 Y HA 0.719 5.268 4.550 -0.001 0.000 0.332 18 Y C -1.021 174.983 175.900 0.172 0.000 1.119 18 Y CA -1.693 56.496 58.100 0.150 0.000 1.109 18 Y CB 0.830 39.344 38.460 0.088 0.000 1.308 18 Y HN 0.235 nan 8.280 nan 0.000 0.499 19 K N 1.733 122.277 120.400 0.240 0.000 2.221 19 K HA 0.244 4.563 4.320 -0.001 0.000 0.258 19 K C -1.040 175.636 176.600 0.128 0.000 0.944 19 K CA -0.950 55.350 56.287 0.023 0.000 0.823 19 K CB 1.422 33.861 32.500 -0.101 0.000 1.113 19 K HN 0.825 nan 8.250 nan 0.000 0.431 20 D N 0.604 121.017 120.400 0.021 0.000 2.380 20 D HA -0.095 4.545 4.640 -0.001 0.000 0.254 20 D C 1.166 177.472 176.300 0.011 0.000 1.288 20 D CA -0.113 53.945 54.000 0.097 0.000 1.008 20 D CB 0.228 41.078 40.800 0.084 0.000 1.099 20 D HN 0.575 nan 8.370 nan 0.000 0.537 21 T N -2.602 111.968 114.554 0.027 0.000 2.977 21 T HA -0.143 4.207 4.350 -0.001 0.000 0.271 21 T C 0.958 175.599 174.700 -0.098 0.000 1.105 21 T CA 0.938 63.029 62.100 -0.015 0.000 1.116 21 T CB -0.244 68.634 68.868 0.017 0.000 0.878 21 T HN 0.410 nan 8.240 nan 0.000 0.509 22 E N 0.697 120.777 120.200 -0.200 0.000 2.479 22 E HA 0.257 4.606 4.350 -0.001 0.000 0.193 22 E C 1.651 177.894 176.600 -0.595 0.000 1.049 22 E CA 0.562 56.720 56.400 -0.403 0.000 0.870 22 E CB 0.068 29.437 29.700 -0.551 0.000 0.944 22 E HN 0.731 nan 8.360 nan 0.000 0.492 23 G N 1.050 109.601 108.800 -0.415 0.000 2.157 23 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.239 23 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.239 23 G C -0.236 174.407 174.900 -0.428 0.000 0.982 23 G CA -0.016 44.858 45.100 -0.376 0.000 0.650 23 G HN 0.148 nan 8.290 nan 0.000 0.527 24 Y N -0.372 119.822 120.300 -0.177 0.000 2.376 24 Y HA 0.662 5.212 4.550 -0.001 0.000 0.325 24 Y C 0.689 176.448 175.900 -0.235 0.000 1.199 24 Y CA -1.972 55.991 58.100 -0.227 0.000 1.206 24 Y CB 0.471 38.864 38.460 -0.112 0.000 1.229 24 Y HN 0.145 nan 8.280 nan 0.000 0.480 25 Y N 0.810 121.175 120.300 0.108 0.000 2.465 25 Y HA 0.371 4.920 4.550 -0.001 0.000 0.331 25 Y C 0.540 176.369 175.900 -0.120 0.000 1.102 25 Y CA -0.022 58.056 58.100 -0.037 0.000 1.358 25 Y CB 0.282 38.734 38.460 -0.014 0.000 1.213 25 Y HN 0.486 nan 8.280 nan 0.000 0.525 26 T N 4.405 118.869 114.554 -0.151 0.000 2.841 26 T HA 0.727 5.076 4.350 -0.001 0.000 0.296 26 T C -1.326 173.093 174.700 -0.470 0.000 1.166 26 T CA -0.713 61.175 62.100 -0.352 0.000 1.007 26 T CB 2.122 70.606 68.868 -0.640 0.000 1.253 26 T HN 0.515 nan 8.240 nan 0.000 0.511 27 I N -0.441 120.036 120.570 -0.156 0.000 3.004 27 I HA 0.569 4.739 4.170 -0.001 0.000 0.305 27 I C 0.590 176.880 176.117 0.288 0.000 1.312 27 I CA 0.396 61.761 61.300 0.108 0.000 0.992 27 I CB 1.599 39.668 38.000 0.114 0.000 1.282 27 I HN 0.911 nan 8.210 nan 0.000 0.449 28 G N 4.795 113.780 108.800 0.308 0.000 2.591 28 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.298 28 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.298 28 G C 0.064 175.091 174.900 0.212 0.000 1.195 28 G CA 0.446 45.669 45.100 0.204 0.000 0.989 28 G HN 0.790 nan 8.290 nan 0.000 0.551 29 I N 2.619 123.257 120.570 0.114 0.000 2.373 29 I HA 0.474 4.643 4.170 -0.001 0.000 0.287 29 I C 1.445 177.698 176.117 0.226 0.000 1.124 29 I CA 0.752 62.042 61.300 -0.017 0.000 1.273 29 I CB -0.011 37.656 38.000 -0.556 0.000 1.578 29 I HN 1.770 nan 8.210 nan 0.000 0.572 30 G N 2.243 111.256 108.800 0.356 0.000 2.147 30 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.244 30 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.244 30 G C 0.173 175.230 174.900 0.262 0.000 1.005 30 G CA -0.096 45.238 45.100 0.391 0.000 0.713 30 G HN 0.715 nan 8.290 nan 0.000 0.515 31 H N -0.027 119.138 119.070 0.158 0.000 3.067 31 H HA 0.527 5.083 4.556 -0.001 0.000 0.265 31 H C 0.801 176.126 175.328 -0.005 0.000 1.234 31 H CA -0.667 55.423 56.048 0.070 0.000 1.452 31 H CB 0.199 30.017 29.762 0.094 0.000 1.527 31 H HN 0.436 nan 8.280 nan 0.000 0.486 32 L N 5.186 126.143 121.223 -0.444 0.000 2.499 32 L HA 0.025 4.364 4.340 -0.001 0.000 0.273 32 L C -0.151 176.558 176.870 -0.268 0.000 1.195 32 L CA 0.559 55.228 54.840 -0.284 0.000 0.882 32 L CB 0.329 42.268 42.059 -0.201 0.000 1.133 32 L HN 0.853 nan 8.230 nan 0.000 0.483 33 L N 3.029 124.209 121.223 -0.071 0.000 2.362 33 L HA 0.289 4.628 4.340 -0.001 0.000 0.204 33 L C 0.751 177.612 176.870 -0.014 0.000 1.060 33 L CA 0.660 55.507 54.840 0.011 0.000 0.827 33 L CB 0.115 42.213 42.059 0.065 0.000 1.027 33 L HN 0.822 nan 8.230 nan 0.000 0.474 34 T N -1.718 112.828 114.554 -0.013 0.000 2.831 34 T HA 0.186 4.536 4.350 -0.001 0.000 0.333 34 T C -0.664 173.968 174.700 -0.113 0.000 1.684 34 T CA -0.611 61.461 62.100 -0.046 0.000 1.049 34 T CB 1.503 70.388 68.868 0.029 0.000 1.518 34 T HN -0.033 nan 8.240 nan 0.000 0.491 35 K N 1.108 121.354 120.400 -0.256 0.000 2.374 35 K HA 0.250 4.569 4.320 -0.001 0.000 0.196 35 K C 0.705 177.234 176.600 -0.118 0.000 1.023 35 K CA -0.137 55.851 56.287 -0.500 0.000 1.103 35 K CB 0.486 32.532 32.500 -0.756 0.000 0.848 35 K HN 0.437 nan 8.250 nan 0.000 0.528 36 S N 1.531 117.233 115.700 0.002 0.000 2.565 36 S HA 0.165 4.634 4.470 -0.001 0.000 0.276 36 S C -1.861 172.855 174.600 0.195 0.000 1.326 36 S CA -1.422 56.827 58.200 0.081 0.000 1.045 36 S CB 0.753 63.989 63.200 0.060 0.000 0.918 36 S HN -0.044 nan 8.310 nan 0.000 0.505 37 P HA 0.126 nan 4.420 nan 0.000 0.249 37 P C 0.008 177.507 177.300 0.331 0.000 1.229 37 P CA 0.115 63.341 63.100 0.210 0.000 0.788 37 P CB 0.020 31.788 31.700 0.112 0.000 1.072 38 S N 0.535 116.383 115.700 0.247 0.000 2.489 38 S HA 0.209 4.678 4.470 -0.001 0.000 0.277 38 S C 0.928 175.536 174.600 0.015 0.000 1.230 38 S CA -0.672 57.610 58.200 0.136 0.000 1.053 38 S CB 0.282 63.516 63.200 0.057 0.000 0.955 38 S HN -0.088 nan 8.310 nan 0.000 0.488 39 L N 5.771 126.919 121.223 -0.126 0.000 2.395 39 L HA 0.169 4.508 4.340 -0.001 0.000 0.218 39 L C 1.706 178.416 176.870 -0.267 0.000 1.130 39 L CA 1.439 56.001 54.840 -0.464 0.000 0.826 39 L CB -0.467 41.383 42.059 -0.349 0.000 0.941 39 L HN 0.664 nan 8.230 nan 0.000 0.451 40 N N 0.286 118.910 118.700 -0.125 0.000 2.171 40 N HA -0.072 4.668 4.740 -0.001 0.000 0.184 40 N C 1.848 177.315 175.510 -0.071 0.000 1.021 40 N CA 1.354 54.356 53.050 -0.081 0.000 0.854 40 N CB -0.240 38.224 38.487 -0.039 0.000 0.994 40 N HN 0.495 nan 8.380 nan 0.000 0.426 41 A N 1.477 124.266 122.820 -0.052 0.000 1.902 41 A HA -0.007 4.312 4.320 -0.001 0.000 0.217 41 A C 2.428 179.981 177.584 -0.051 0.000 1.181 41 A CA 1.929 53.948 52.037 -0.029 0.000 0.623 41 A CB -0.854 18.149 19.000 0.005 0.000 0.818 41 A HN 0.307 nan 8.150 nan 0.000 0.443 42 A N -0.196 122.558 122.820 -0.111 0.000 1.873 42 A HA -0.244 4.075 4.320 -0.001 0.000 0.218 42 A C 2.124 179.642 177.584 -0.110 0.000 1.193 42 A CA 2.201 54.153 52.037 -0.143 0.000 0.629 42 A CB -0.531 18.212 19.000 -0.428 0.000 0.826 42 A HN 0.533 nan 8.150 nan 0.000 0.447 43 K N -0.479 119.843 120.400 -0.132 0.000 2.097 43 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 43 K C 2.522 179.096 176.600 -0.045 0.000 1.049 43 K CA 1.417 57.655 56.287 -0.082 0.000 0.933 43 K CB -0.204 32.247 32.500 -0.082 0.000 0.717 43 K HN 0.515 nan 8.250 nan 0.000 0.442 44 S N 0.856 116.532 115.700 -0.040 0.000 2.348 44 S HA -0.173 4.296 4.470 -0.001 0.000 0.221 44 S C 1.812 176.405 174.600 -0.012 0.000 1.033 44 S CA 1.195 59.381 58.200 -0.022 0.000 1.010 44 S CB -0.173 63.015 63.200 -0.019 0.000 0.891 44 S HN 0.189 nan 8.310 nan 0.000 0.442 45 E N 0.896 121.091 120.200 -0.008 0.000 2.097 45 E HA -0.150 4.199 4.350 -0.001 0.000 0.196 45 E C 2.096 178.707 176.600 0.018 0.000 1.000 45 E CA 1.196 57.602 56.400 0.009 0.000 0.804 45 E CB -0.666 29.045 29.700 0.018 0.000 0.740 45 E HN 0.548 nan 8.360 nan 0.000 0.454 46 L N 1.750 122.978 121.223 0.008 0.000 2.046 46 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 46 L C 1.544 178.412 176.870 -0.004 0.000 1.077 46 L CA 1.927 56.772 54.840 0.009 0.000 0.747 46 L CB -0.480 41.579 42.059 -0.000 0.000 0.896 46 L HN -0.121 nan 8.230 nan 0.000 0.432 47 D N -0.183 120.212 120.400 -0.008 0.000 2.144 47 D HA -0.227 4.413 4.640 -0.001 0.000 0.199 47 D C 2.118 178.414 176.300 -0.006 0.000 0.984 47 D CA 1.546 55.541 54.000 -0.009 0.000 0.834 47 D CB -0.033 40.761 40.800 -0.010 0.000 0.955 47 D HN 0.488 nan 8.370 nan 0.000 0.465 48 K N 0.768 121.167 120.400 -0.003 0.000 2.025 48 K HA -0.047 4.272 4.320 -0.001 0.000 0.207 48 K C 1.995 178.595 176.600 0.001 0.000 1.049 48 K CA 1.408 57.696 56.287 0.001 0.000 0.933 48 K CB -0.107 32.396 32.500 0.005 0.000 0.714 48 K HN -0.005 nan 8.250 nan 0.000 0.438 49 A N 0.974 123.795 122.820 0.002 0.000 1.972 49 A HA -0.071 4.249 4.320 -0.001 0.000 0.219 49 A C 1.977 179.542 177.584 -0.033 0.000 1.169 49 A CA 1.220 53.249 52.037 -0.013 0.000 0.635 49 A CB -0.358 18.623 19.000 -0.031 0.000 0.810 49 A HN 0.366 nan 8.150 nan 0.000 0.446 50 I N -1.742 118.811 120.570 -0.028 0.000 3.035 50 I HA 0.124 4.293 4.170 -0.001 0.000 0.271 50 I C 1.791 177.899 176.117 -0.014 0.000 1.190 50 I CA 1.333 62.617 61.300 -0.026 0.000 1.472 50 I CB -1.348 36.639 38.000 -0.022 0.000 1.116 50 I HN 0.510 nan 8.210 nan 0.000 0.443 51 G N 2.817 111.610 108.800 -0.010 0.000 2.132 51 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.228 51 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.228 51 G C 0.346 175.243 174.900 -0.006 0.000 1.000 51 G CA 0.447 45.543 45.100 -0.007 0.000 0.693 51 G HN 0.615 nan 8.290 nan 0.000 0.515 52 R N -2.181 118.315 120.500 -0.006 0.000 2.728 52 R HA 0.502 4.841 4.340 -0.001 0.000 0.274 52 R C -1.269 175.028 176.300 -0.006 0.000 1.030 52 R CA -0.959 55.138 56.100 -0.005 0.000 0.876 52 R CB 0.133 30.430 30.300 -0.004 0.000 1.259 52 R HN 0.016 nan 8.270 nan 0.000 0.468 53 N N 0.312 119.009 118.700 -0.005 0.000 2.439 53 N HA 0.204 4.943 4.740 -0.001 0.000 0.243 53 N C -0.062 175.444 175.510 -0.006 0.000 1.088 53 N CA -0.326 52.720 53.050 -0.006 0.000 0.940 53 N CB 0.631 39.114 38.487 -0.006 0.000 1.180 53 N HN 0.555 nan 8.380 nan 0.000 0.505 54 C N 1.643 120.939 119.300 -0.006 0.000 2.485 54 C HA 0.173 4.632 4.460 -0.001 0.000 0.277 54 C C 1.193 176.181 174.990 -0.003 0.000 1.376 54 C CA -0.197 58.819 59.018 -0.004 0.000 1.759 54 C CB -1.356 26.382 27.740 -0.003 0.000 1.970 54 C HN 0.944 nan 8.230 nan 0.000 0.509 55 N N -0.292 118.403 118.700 -0.008 0.000 2.754 55 N HA -0.136 4.603 4.740 -0.001 0.000 0.248 55 N C 0.683 176.187 175.510 -0.009 0.000 1.093 55 N CA 1.431 54.475 53.050 -0.010 0.000 0.699 55 N CB -1.385 37.100 38.487 -0.005 0.000 1.016 55 N HN 0.903 nan 8.380 nan 0.000 0.552 56 G N -2.597 106.196 108.800 -0.012 0.000 2.155 56 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.257 56 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.257 56 G C -0.066 174.844 174.900 0.017 0.000 0.983 56 G CA 0.597 45.692 45.100 -0.008 0.000 0.676 56 G HN 1.053 nan 8.290 nan 0.000 0.528 57 V N 1.054 120.979 119.914 0.018 0.000 2.789 57 V HA 0.822 4.942 4.120 -0.001 0.000 0.311 57 V C 0.395 176.503 176.094 0.022 0.000 1.073 57 V CA -0.469 61.847 62.300 0.028 0.000 0.921 57 V CB 2.034 33.870 31.823 0.022 0.000 1.009 57 V HN 0.764 nan 8.190 nan 0.000 0.426 58 I N 0.128 120.715 120.570 0.029 0.000 3.239 58 I HA 0.905 5.074 4.170 -0.001 0.000 0.314 58 I C 0.220 176.350 176.117 0.022 0.000 1.126 58 I CA -0.682 60.631 61.300 0.021 0.000 0.973 58 I CB 2.456 40.469 38.000 0.022 0.000 1.252 58 I HN 0.675 nan 8.210 nan 0.000 0.463 59 T N -1.398 113.166 114.554 0.017 0.000 2.862 59 T HA 0.309 4.658 4.350 -0.001 0.000 0.276 59 T C 0.759 175.472 174.700 0.021 0.000 0.974 59 T CA -0.370 61.740 62.100 0.016 0.000 0.966 59 T CB 1.665 70.540 68.868 0.011 0.000 1.072 59 T HN 0.921 nan 8.240 nan 0.000 0.538 60 K N 0.170 120.581 120.400 0.018 0.000 2.097 60 K HA -0.153 4.166 4.320 -0.001 0.000 0.206 60 K C 1.457 178.074 176.600 0.028 0.000 1.049 60 K CA 1.784 58.083 56.287 0.021 0.000 0.933 60 K CB -0.440 32.067 32.500 0.013 0.000 0.717 60 K HN 0.635 nan 8.250 nan 0.000 0.442 61 D N 0.658 121.071 120.400 0.022 0.000 2.097 61 D HA -0.140 4.499 4.640 -0.001 0.000 0.195 61 D C 1.647 177.965 176.300 0.030 0.000 0.989 61 D CA 1.458 55.472 54.000 0.023 0.000 0.827 61 D CB 0.053 40.860 40.800 0.012 0.000 0.966 61 D HN 0.342 nan 8.370 nan 0.000 0.456 62 E N 0.188 120.402 120.200 0.023 0.000 2.085 62 E HA -0.176 4.174 4.350 -0.001 0.000 0.194 62 E C 2.088 178.706 176.600 0.030 0.000 0.994 62 E CA 1.038 57.449 56.400 0.017 0.000 0.801 62 E CB -0.124 29.580 29.700 0.007 0.000 0.743 62 E HN 0.245 nan 8.360 nan 0.000 0.453 63 A N 1.455 124.302 122.820 0.044 0.000 1.933 63 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 63 A C 1.965 179.628 177.584 0.132 0.000 1.175 63 A CA 1.274 53.352 52.037 0.069 0.000 0.628 63 A CB -0.252 18.783 19.000 0.058 0.000 0.814 63 A HN 0.085 nan 8.150 nan 0.000 0.444 64 E N -0.194 120.083 120.200 0.127 0.000 2.107 64 E HA -0.161 4.189 4.350 -0.001 0.000 0.191 64 E C 1.962 178.685 176.600 0.205 0.000 0.982 64 E CA 1.281 57.801 56.400 0.199 0.000 0.809 64 E CB -0.282 29.488 29.700 0.116 0.000 0.756 64 E HN 0.750 nan 8.360 nan 0.000 0.459 65 K N 0.970 121.439 120.400 0.116 0.000 2.025 65 K HA -0.068 4.252 4.320 -0.001 0.000 0.207 65 K C 2.340 179.009 176.600 0.115 0.000 1.049 65 K CA 0.681 57.020 56.287 0.087 0.000 0.933 65 K CB -0.086 32.438 32.500 0.039 0.000 0.714 65 K HN 0.024 nan 8.250 nan 0.000 0.438 66 L N 0.326 121.606 121.223 0.096 0.000 2.046 66 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 66 L C 2.450 179.490 176.870 0.284 0.000 1.077 66 L CA 1.018 55.899 54.840 0.069 0.000 0.747 66 L CB -0.462 41.546 42.059 -0.085 0.000 0.896 66 L HN 0.246 nan 8.230 nan 0.000 0.432 67 F N 1.073 121.132 119.950 0.182 0.000 2.134 67 F HA -0.225 4.301 4.527 -0.001 0.000 0.299 67 F C 2.447 178.459 175.800 0.353 0.000 1.097 67 F CA 1.416 59.598 58.000 0.304 0.000 1.264 67 F CB -0.626 38.539 39.000 0.275 0.000 1.001 67 F HN 0.121 nan 8.300 nan 0.000 0.479 68 N N 0.403 119.278 118.700 0.292 0.000 2.069 68 N HA -0.216 4.523 4.740 -0.001 0.000 0.191 68 N C 1.838 177.449 175.510 0.169 0.000 1.031 68 N CA 1.763 54.932 53.050 0.199 0.000 0.852 68 N CB -0.321 38.218 38.487 0.085 0.000 1.018 68 N HN 0.526 nan 8.380 nan 0.000 0.423 69 Q N 0.276 120.169 119.800 0.156 0.000 2.124 69 Q HA -0.119 4.221 4.340 -0.001 0.000 0.202 69 Q C 1.154 177.241 176.000 0.145 0.000 0.977 69 Q CA 1.025 56.902 55.803 0.124 0.000 0.850 69 Q CB 0.013 28.814 28.738 0.105 0.000 0.901 69 Q HN 0.307 nan 8.270 nan 0.000 0.429 70 D N -0.108 120.428 120.400 0.227 0.000 2.144 70 D HA -0.107 4.532 4.640 -0.001 0.000 0.200 70 D C 1.952 178.385 176.300 0.222 0.000 0.978 70 D CA 0.824 54.968 54.000 0.240 0.000 0.833 70 D CB -0.029 41.006 40.800 0.393 0.000 0.961 70 D HN 0.044 nan 8.370 nan 0.000 0.470 71 V N 1.132 121.144 119.914 0.163 0.000 2.307 71 V HA -0.214 3.905 4.120 -0.001 0.000 0.245 71 V C 2.179 178.276 176.094 0.005 0.000 1.045 71 V CA 1.694 63.990 62.300 -0.006 0.000 1.024 71 V CB -0.441 31.111 31.823 -0.451 0.000 0.651 71 V HN 0.102 nan 8.190 nan 0.000 0.449 72 D N 0.668 121.092 120.400 0.040 0.000 2.106 72 D HA -0.205 4.434 4.640 -0.001 0.000 0.191 72 D C 2.153 178.463 176.300 0.016 0.000 0.997 72 D CA 1.999 56.020 54.000 0.036 0.000 0.834 72 D CB -0.217 40.620 40.800 0.061 0.000 0.956 72 D HN 0.356 nan 8.370 nan 0.000 0.448 73 A N 0.596 123.433 122.820 0.029 0.000 1.908 73 A HA -0.025 4.294 4.320 -0.001 0.000 0.218 73 A C 2.434 180.012 177.584 -0.010 0.000 1.181 73 A CA 2.761 54.803 52.037 0.008 0.000 0.627 73 A CB -1.103 17.904 19.000 0.012 0.000 0.818 73 A HN 0.351 nan 8.150 nan 0.000 0.445 74 A N -0.564 122.261 122.820 0.009 0.000 1.877 74 A HA -0.025 4.294 4.320 -0.001 0.000 0.216 74 A C 2.254 179.812 177.584 -0.044 0.000 1.186 74 A CA 1.910 53.950 52.037 0.005 0.000 0.620 74 A CB -1.054 18.000 19.000 0.091 0.000 0.822 74 A HN 0.429 nan 8.150 nan 0.000 0.443 75 V N -0.225 119.655 119.914 -0.057 0.000 2.287 75 V HA -0.292 3.827 4.120 -0.001 0.000 0.248 75 V C 2.649 178.653 176.094 -0.150 0.000 1.053 75 V CA 2.432 64.654 62.300 -0.130 0.000 1.027 75 V CB -0.844 30.925 31.823 -0.090 0.000 0.646 75 V HN 0.525 nan 8.190 nan 0.000 0.447 76 R N 0.215 120.663 120.500 -0.086 0.000 2.105 76 R HA -0.105 4.234 4.340 -0.001 0.000 0.239 76 R C 2.434 178.686 176.300 -0.080 0.000 1.135 76 R CA 1.509 57.564 56.100 -0.075 0.000 0.967 76 R CB -0.912 29.366 30.300 -0.038 0.000 0.861 76 R HN 0.606 nan 8.270 nan 0.000 0.442 77 G N 0.631 109.389 108.800 -0.070 0.000 2.418 77 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.217 77 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.217 77 G C 1.401 176.250 174.900 -0.086 0.000 1.158 77 G CA 0.750 45.812 45.100 -0.064 0.000 0.771 77 G HN 0.193 nan 8.290 nan 0.000 0.545 78 I N 0.523 121.017 120.570 -0.127 0.000 2.151 78 I HA -0.214 3.956 4.170 -0.001 0.000 0.243 78 I C 2.658 178.672 176.117 -0.172 0.000 1.080 78 I CA 0.983 62.181 61.300 -0.169 0.000 1.339 78 I CB -0.167 37.639 38.000 -0.324 0.000 1.039 78 I HN 0.128 nan 8.210 nan 0.000 0.409 79 L N 0.415 121.518 121.223 -0.200 0.000 2.201 79 L HA -0.148 4.192 4.340 -0.001 0.000 0.212 79 L C 2.606 179.432 176.870 -0.075 0.000 1.105 79 L CA 0.738 55.491 54.840 -0.146 0.000 0.775 79 L CB -0.654 41.322 42.059 -0.139 0.000 0.913 79 L HN 0.350 nan 8.230 nan 0.000 0.440 80 R N 0.583 121.044 120.500 -0.065 0.000 2.246 80 R HA -0.015 4.324 4.340 -0.001 0.000 0.199 80 R C 0.445 176.727 176.300 -0.031 0.000 0.984 80 R CA 0.504 56.581 56.100 -0.039 0.000 1.015 80 R CB -0.679 29.600 30.300 -0.035 0.000 0.930 80 R HN 0.221 nan 8.270 nan 0.000 0.475 81 N N 1.361 120.039 118.700 -0.036 0.000 2.406 81 N HA 0.118 4.857 4.740 -0.001 0.000 0.251 81 N C 0.406 175.910 175.510 -0.009 0.000 1.069 81 N CA 0.518 53.556 53.050 -0.021 0.000 0.947 81 N CB 1.653 40.127 38.487 -0.023 0.000 1.111 81 N HN 0.219 nan 8.380 nan 0.000 0.497 82 A N 4.783 127.600 122.820 -0.004 0.000 2.084 82 A HA -0.183 4.136 4.320 -0.001 0.000 0.221 82 A C 1.782 179.372 177.584 0.009 0.000 1.161 82 A CA 1.363 53.403 52.037 0.003 0.000 0.653 82 A CB -0.115 18.887 19.000 0.003 0.000 0.802 82 A HN 0.800 nan 8.150 nan 0.000 0.457 83 K N -0.779 119.626 120.400 0.009 0.000 2.323 83 K HA 0.246 4.566 4.320 -0.001 0.000 0.197 83 K C 1.541 178.155 176.600 0.024 0.000 1.043 83 K CA 0.467 56.763 56.287 0.015 0.000 0.997 83 K CB -0.163 32.346 32.500 0.015 0.000 0.807 83 K HN 0.493 nan 8.250 nan 0.000 0.497 84 L N 1.352 122.587 121.223 0.020 0.000 2.145 84 L HA 0.077 4.416 4.340 -0.001 0.000 0.201 84 L C 2.698 179.607 176.870 0.064 0.000 1.075 84 L CA 0.548 55.408 54.840 0.034 0.000 0.773 84 L CB -0.401 41.663 42.059 0.009 0.000 0.936 84 L HN 0.086 nan 8.230 nan 0.000 0.451 85 K N 0.741 121.163 120.400 0.035 0.000 2.059 85 K HA -0.207 4.112 4.320 -0.001 0.000 0.212 85 K C -0.583 176.093 176.600 0.127 0.000 1.050 85 K CA 1.980 58.304 56.287 0.062 0.000 0.927 85 K CB -0.832 31.680 32.500 0.021 0.000 0.714 85 K HN 0.199 nan 8.250 nan 0.000 0.447 86 P HA -0.099 nan 4.420 nan 0.000 0.217 86 P C 1.565 178.920 177.300 0.092 0.000 1.150 86 P CA 0.981 64.128 63.100 0.078 0.000 0.832 86 P CB -0.020 31.707 31.700 0.046 0.000 0.787 87 V N -0.739 119.236 119.914 0.102 0.000 2.270 87 V HA -0.251 3.868 4.120 -0.001 0.000 0.245 87 V C 2.587 178.769 176.094 0.147 0.000 1.043 87 V CA 1.733 64.095 62.300 0.104 0.000 1.014 87 V CB -1.591 30.283 31.823 0.084 0.000 0.645 87 V HN -0.025 nan 8.190 nan 0.000 0.447 88 Y N 1.602 121.933 120.300 0.052 0.000 2.128 88 Y HA -0.295 4.254 4.550 -0.003 0.000 0.284 88 Y C 2.374 178.307 175.900 0.056 0.000 1.154 88 Y CA 2.227 60.363 58.100 0.060 0.000 1.149 88 Y CB -0.367 38.118 38.460 0.042 0.000 0.976 88 Y HN 0.300 nan 8.280 nan 0.000 0.505 89 D N -0.639 119.895 120.400 0.223 0.000 2.218 89 D HA -0.156 4.484 4.640 -0.001 0.000 0.204 89 D C 2.325 178.640 176.300 0.025 0.000 0.976 89 D CA 1.588 55.653 54.000 0.109 0.000 0.853 89 D CB -0.405 40.473 40.800 0.130 0.000 0.939 89 D HN 0.516 nan 8.370 nan 0.000 0.481 90 S N -0.554 115.171 115.700 0.041 0.000 2.527 90 S HA 0.035 4.504 4.470 -0.001 0.000 0.222 90 S C 1.028 175.656 174.600 0.046 0.000 0.985 90 S CA -0.169 58.055 58.200 0.039 0.000 0.921 90 S CB -0.206 63.023 63.200 0.049 0.000 0.772 90 S HN 0.097 nan 8.310 nan 0.000 0.529 91 L N 3.205 124.430 121.223 0.004 0.000 2.418 91 L HA 0.345 4.685 4.340 -0.001 0.000 0.265 91 L C 0.673 177.502 176.870 -0.068 0.000 1.143 91 L CA -0.830 54.012 54.840 0.005 0.000 0.809 91 L CB 0.381 42.427 42.059 -0.022 0.000 1.124 91 L HN 0.366 nan 8.230 nan 0.000 0.456 92 D N 1.389 121.758 120.400 -0.050 0.000 2.398 92 D HA 0.123 4.762 4.640 -0.001 0.000 0.247 92 D C 0.779 176.990 176.300 -0.149 0.000 1.227 92 D CA -0.179 53.769 54.000 -0.086 0.000 0.980 92 D CB 1.352 42.098 40.800 -0.090 0.000 1.106 92 D HN 0.556 nan 8.370 nan 0.000 0.493 93 A N 0.496 123.242 122.820 -0.123 0.000 1.902 93 A HA -0.116 4.204 4.320 -0.001 0.000 0.217 93 A C 2.403 179.895 177.584 -0.153 0.000 1.181 93 A CA 1.602 53.571 52.037 -0.113 0.000 0.623 93 A CB -0.970 18.010 19.000 -0.034 0.000 0.818 93 A HN 0.434 nan 8.150 nan 0.000 0.443 94 V N 0.043 119.809 119.914 -0.246 0.000 2.295 94 V HA -0.285 3.834 4.120 -0.001 0.000 0.246 94 V C 2.614 178.392 176.094 -0.526 0.000 1.049 94 V CA 2.277 64.276 62.300 -0.503 0.000 1.024 94 V CB -0.870 30.497 31.823 -0.761 0.000 0.648 94 V HN 0.531 nan 8.190 nan 0.000 0.447 95 R N -0.260 119.993 120.500 -0.412 0.000 2.105 95 R HA -0.131 4.208 4.340 -0.001 0.000 0.239 95 R C 2.525 178.682 176.300 -0.239 0.000 1.135 95 R CA 1.383 57.275 56.100 -0.345 0.000 0.967 95 R CB -0.365 29.820 30.300 -0.191 0.000 0.861 95 R HN 0.485 nan 8.270 nan 0.000 0.442 96 R N -0.129 120.247 120.500 -0.206 0.000 2.096 96 R HA -0.118 4.222 4.340 -0.001 0.000 0.235 96 R C 2.369 178.646 176.300 -0.038 0.000 1.127 96 R CA 1.416 57.416 56.100 -0.167 0.000 0.968 96 R CB -0.401 29.655 30.300 -0.407 0.000 0.861 96 R HN 0.280 nan 8.270 nan 0.000 0.440 97 C N -0.047 119.181 119.300 -0.120 0.000 2.425 97 C HA -0.055 4.404 4.460 -0.001 0.000 0.277 97 C C 2.900 177.795 174.990 -0.160 0.000 1.280 97 C CA 0.750 59.726 59.018 -0.070 0.000 1.744 97 C CB -0.886 26.883 27.740 0.049 0.000 1.989 97 C HN 0.585 nan 8.230 nan 0.000 0.491 98 A N -0.123 122.464 122.820 -0.388 0.000 1.930 98 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 98 A C 2.022 179.430 177.584 -0.293 0.000 1.175 98 A CA 1.440 53.116 52.037 -0.602 0.000 0.627 98 A CB -0.533 17.483 19.000 -1.640 0.000 0.815 98 A HN 0.501 nan 8.150 nan 0.000 0.443 99 L N -0.129 121.069 121.223 -0.042 0.000 2.109 99 L HA -0.020 4.320 4.340 -0.001 0.000 0.207 99 L C 2.181 179.134 176.870 0.138 0.000 1.086 99 L CA 1.496 56.496 54.840 0.267 0.000 0.760 99 L CB -0.307 41.972 42.059 0.367 0.000 0.910 99 L HN 0.428 nan 8.230 nan 0.000 0.437 100 I N -0.520 120.117 120.570 0.111 0.000 2.315 100 I HA -0.272 3.898 4.170 -0.001 0.000 0.248 100 I C 2.320 178.487 176.117 0.083 0.000 1.117 100 I CA 1.071 62.422 61.300 0.085 0.000 1.404 100 I CB -0.635 37.401 38.000 0.060 0.000 1.071 100 I HN 0.421 nan 8.210 nan 0.000 0.419 101 N N 1.632 120.358 118.700 0.042 0.000 2.043 101 N HA -0.210 4.529 4.740 -0.001 0.000 0.193 101 N C 1.966 177.570 175.510 0.157 0.000 1.037 101 N CA 1.867 54.963 53.050 0.076 0.000 0.851 101 N CB -0.108 38.412 38.487 0.055 0.000 1.027 101 N HN 0.288 nan 8.380 nan 0.000 0.422 102 M N -0.027 119.619 119.600 0.076 0.000 2.117 102 M HA -0.131 4.348 4.480 -0.001 0.000 0.262 102 M C 2.271 178.551 176.300 -0.034 0.000 1.065 102 M CA 1.086 56.350 55.300 -0.060 0.000 1.114 102 M CB -0.237 32.159 32.600 -0.341 0.000 1.361 102 M HN -0.051 nan 8.290 nan 0.000 0.408 103 V N -0.090 119.834 119.914 0.016 0.000 2.358 103 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 103 V C 2.132 178.268 176.094 0.070 0.000 1.047 103 V CA 1.784 64.092 62.300 0.013 0.000 1.035 103 V CB -0.739 31.091 31.823 0.012 0.000 0.658 103 V HN 0.357 nan 8.190 nan 0.000 0.452 104 F N 0.691 120.638 119.950 -0.005 0.000 2.095 104 F HA -0.271 4.255 4.527 -0.002 0.000 0.298 104 F C 2.612 178.441 175.800 0.050 0.000 1.104 104 F CA 2.477 60.495 58.000 0.029 0.000 1.232 104 F CB -0.183 38.851 39.000 0.058 0.000 0.987 104 F HN 0.133 nan 8.300 nan 0.000 0.475 105 Q N 0.044 120.042 119.800 0.331 0.000 2.083 105 Q HA -0.167 4.172 4.340 -0.001 0.000 0.198 105 Q C 1.853 177.916 176.000 0.105 0.000 0.969 105 Q CA 1.848 57.801 55.803 0.251 0.000 0.838 105 Q CB -0.061 28.877 28.738 0.333 0.000 0.900 105 Q HN 0.640 nan 8.270 nan 0.000 0.436 106 M N -2.505 117.115 119.600 0.035 0.000 2.300 106 M HA 0.405 4.884 4.480 -0.001 0.000 0.313 106 M C 0.288 176.581 176.300 -0.013 0.000 0.988 106 M CA 0.438 55.746 55.300 0.013 0.000 1.012 106 M CB 1.488 34.081 32.600 -0.010 0.000 1.586 106 M HN 0.095 nan 8.290 nan 0.000 0.562 107 G N 2.699 111.477 108.800 -0.035 0.000 2.755 107 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.686 107 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.686 107 G C 0.063 174.942 174.900 -0.034 0.000 1.427 107 G CA 0.156 45.231 45.100 -0.042 0.000 0.873 107 G HN 0.778 nan 8.290 nan 0.000 0.580 108 E N -0.517 119.663 120.200 -0.033 0.000 2.077 108 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 108 E C 2.417 179.010 176.600 -0.011 0.000 0.989 108 E CA 2.603 58.987 56.400 -0.027 0.000 0.800 108 E CB -0.511 29.171 29.700 -0.030 0.000 0.746 108 E HN 1.006 nan 8.360 nan 0.000 0.452 109 T N -1.354 113.196 114.554 -0.006 0.000 2.708 109 T HA -0.070 4.279 4.350 -0.001 0.000 0.266 109 T C 2.107 176.826 174.700 0.032 0.000 1.037 109 T CA 1.232 63.338 62.100 0.009 0.000 1.146 109 T CB -1.201 67.670 68.868 0.006 0.000 0.865 109 T HN 0.329 nan 8.240 nan 0.000 0.435 110 G N 1.530 110.348 108.800 0.031 0.000 2.491 110 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.218 110 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.218 110 G C 1.693 176.663 174.900 0.115 0.000 1.180 110 G CA 1.263 46.406 45.100 0.073 0.000 0.774 110 G HN 0.491 nan 8.290 nan 0.000 0.562 111 V N 1.787 121.699 119.914 -0.003 0.000 2.332 111 V HA -0.160 3.960 4.120 -0.001 0.000 0.248 111 V C 3.343 179.479 176.094 0.071 0.000 1.055 111 V CA 1.987 64.241 62.300 -0.077 0.000 1.038 111 V CB -1.102 30.621 31.823 -0.166 0.000 0.651 111 V HN 0.492 nan 8.190 nan 0.000 0.450 112 A N 0.717 123.568 122.820 0.052 0.000 2.084 112 A HA -0.123 4.196 4.320 -0.001 0.000 0.221 112 A C 2.280 179.922 177.584 0.097 0.000 1.161 112 A CA 1.783 53.855 52.037 0.057 0.000 0.653 112 A CB -1.015 18.002 19.000 0.029 0.000 0.802 112 A HN 0.586 nan 8.150 nan 0.000 0.457 113 G N -2.072 106.816 108.800 0.146 0.000 2.598 113 G HA2 0.076 4.035 3.960 -0.001 0.000 0.215 113 G HA3 0.076 4.035 3.960 -0.001 0.000 0.215 113 G C 0.392 175.344 174.900 0.087 0.000 1.131 113 G CA -0.010 45.146 45.100 0.094 0.000 0.785 113 G HN 0.381 nan 8.290 nan 0.000 0.539 114 F N 2.128 122.049 119.950 -0.048 0.000 2.705 114 F HA 0.235 4.760 4.527 -0.002 0.000 0.355 114 F C 2.013 177.785 175.800 -0.046 0.000 1.172 114 F CA -0.318 57.653 58.000 -0.048 0.000 1.332 114 F CB -0.414 38.537 39.000 -0.082 0.000 1.621 114 F HN -0.078 nan 8.300 nan 0.000 0.605 115 T N 0.129 114.722 114.554 0.064 0.000 2.592 115 T HA -0.279 4.071 4.350 -0.001 0.000 0.267 115 T C 2.056 176.770 174.700 0.023 0.000 1.060 115 T CA 2.057 64.176 62.100 0.032 0.000 1.167 115 T CB -0.082 68.786 68.868 0.001 0.000 0.863 115 T HN 0.381 nan 8.240 nan 0.000 0.431 116 N N 0.769 119.474 118.700 0.009 0.000 2.142 116 N HA -0.018 4.721 4.740 -0.001 0.000 0.186 116 N C 2.194 177.711 175.510 0.011 0.000 1.023 116 N CA 1.001 54.051 53.050 0.000 0.000 0.852 116 N CB -0.573 37.905 38.487 -0.015 0.000 0.998 116 N HN 0.258 nan 8.380 nan 0.000 0.424 117 S N 1.144 116.875 115.700 0.051 0.000 2.383 117 S HA 0.106 4.575 4.470 -0.001 0.000 0.227 117 S C 2.130 176.716 174.600 -0.024 0.000 1.026 117 S CA 0.327 58.547 58.200 0.034 0.000 0.981 117 S CB -0.137 63.126 63.200 0.106 0.000 0.818 117 S HN 0.216 nan 8.310 nan 0.000 0.472 118 L N 1.246 122.468 121.223 -0.003 0.000 2.042 118 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 118 L C 2.766 179.619 176.870 -0.027 0.000 1.076 118 L CA 1.503 56.326 54.840 -0.028 0.000 0.749 118 L CB -0.470 41.595 42.059 0.010 0.000 0.893 118 L HN 0.298 nan 8.230 nan 0.000 0.432 119 R N 0.186 120.674 120.500 -0.020 0.000 2.081 119 R HA -0.180 4.159 4.340 -0.001 0.000 0.235 119 R C 2.276 178.542 176.300 -0.057 0.000 1.131 119 R CA 1.544 57.626 56.100 -0.031 0.000 0.960 119 R CB -0.190 30.094 30.300 -0.026 0.000 0.856 119 R HN 0.276 nan 8.270 nan 0.000 0.436 120 M N 0.535 120.100 119.600 -0.059 0.000 2.175 120 M HA -0.133 4.346 4.480 -0.001 0.000 0.264 120 M C 2.190 178.413 176.300 -0.129 0.000 1.063 120 M CA 1.450 56.696 55.300 -0.090 0.000 1.119 120 M CB -0.031 32.533 32.600 -0.060 0.000 1.377 120 M HN 0.206 nan 8.290 nan 0.000 0.415 121 L N -0.595 120.582 121.223 -0.077 0.000 2.046 121 L HA -0.250 4.090 4.340 -0.001 0.000 0.208 121 L C 2.535 179.372 176.870 -0.055 0.000 1.077 121 L CA 1.417 56.251 54.840 -0.009 0.000 0.747 121 L CB -0.646 41.408 42.059 -0.007 0.000 0.896 121 L HN 0.358 nan 8.230 nan 0.000 0.432 122 Q N 0.149 119.919 119.800 -0.050 0.000 2.181 122 Q HA -0.245 4.095 4.340 -0.001 0.000 0.205 122 Q C 1.906 177.837 176.000 -0.115 0.000 0.980 122 Q CA 1.529 57.305 55.803 -0.045 0.000 0.862 122 Q CB 0.064 28.788 28.738 -0.024 0.000 0.905 122 Q HN 0.492 nan 8.270 nan 0.000 0.429 123 Q N -0.309 119.386 119.800 -0.175 0.000 2.320 123 Q HA 0.065 4.404 4.340 -0.001 0.000 0.201 123 Q C -0.552 175.217 176.000 -0.385 0.000 0.910 123 Q CA 0.121 55.795 55.803 -0.214 0.000 0.946 123 Q CB 0.526 29.159 28.738 -0.174 0.000 1.062 123 Q HN 0.239 nan 8.270 nan 0.000 0.503 124 K N 0.018 120.029 120.400 -0.649 0.000 3.129 124 K HA -0.202 4.117 4.320 -0.001 0.000 0.273 124 K C -0.586 175.229 176.600 -1.309 0.000 1.123 124 K CA 0.630 56.080 56.287 -1.394 0.000 0.800 124 K CB -1.407 30.575 32.500 -0.865 0.000 1.238 124 K HN 0.218 nan 8.250 nan 0.000 0.492 125 R N 0.337 120.370 120.500 -0.777 0.000 3.436 125 R HA 0.138 4.477 4.340 -0.001 0.000 0.247 125 R C 0.803 176.979 176.300 -0.206 0.000 1.434 125 R CA -0.361 55.490 56.100 -0.413 0.000 1.543 125 R CB -0.234 29.931 30.300 -0.226 0.000 1.289 125 R HN 0.269 nan 8.270 nan 0.000 0.664 126 W N 0.613 121.915 121.300 0.004 0.000 2.332 126 W HA -0.205 4.455 4.660 0.000 0.000 0.321 126 W C 1.256 177.789 176.519 0.022 0.000 1.219 126 W CA 0.519 57.875 57.345 0.018 0.000 1.277 126 W CB -0.127 29.353 29.460 0.033 0.000 1.161 126 W HN 0.342 nan 8.180 nan 0.000 0.476 127 D N 0.292 120.838 120.400 0.242 0.000 2.123 127 D HA -0.172 4.467 4.640 -0.001 0.000 0.196 127 D C 1.769 178.122 176.300 0.089 0.000 0.992 127 D CA 1.686 55.772 54.000 0.143 0.000 0.833 127 D CB -0.535 40.327 40.800 0.103 0.000 0.954 127 D HN 0.311 nan 8.370 nan 0.000 0.455 128 E N 0.319 120.551 120.200 0.054 0.000 2.072 128 E HA -0.072 4.278 4.350 -0.001 0.000 0.191 128 E C 2.098 178.720 176.600 0.036 0.000 0.985 128 E CA 1.013 57.428 56.400 0.025 0.000 0.801 128 E CB -0.081 29.612 29.700 -0.011 0.000 0.750 128 E HN 0.223 nan 8.360 nan 0.000 0.452 129 A N 1.309 124.162 122.820 0.054 0.000 1.933 129 A HA -0.116 4.203 4.320 -0.001 0.000 0.218 129 A C 2.347 179.980 177.584 0.083 0.000 1.175 129 A CA 1.659 53.726 52.037 0.050 0.000 0.628 129 A CB -0.594 18.436 19.000 0.050 0.000 0.814 129 A HN 0.295 nan 8.150 nan 0.000 0.444 130 A N -0.797 122.093 122.820 0.118 0.000 1.897 130 A HA 0.064 4.383 4.320 -0.001 0.000 0.215 130 A C 2.202 179.832 177.584 0.078 0.000 1.181 130 A CA 1.596 53.713 52.037 0.134 0.000 0.620 130 A CB -0.782 18.307 19.000 0.149 0.000 0.821 130 A HN 0.348 nan 8.150 nan 0.000 0.443 131 V N 1.148 121.089 119.914 0.046 0.000 2.427 131 V HA -0.227 3.892 4.120 -0.001 0.000 0.248 131 V C 2.486 178.577 176.094 -0.004 0.000 1.051 131 V CA 1.995 64.295 62.300 0.000 0.000 1.048 131 V CB -0.863 30.962 31.823 0.003 0.000 0.666 131 V HN 0.734 nan 8.190 nan 0.000 0.456 132 N N 0.785 119.501 118.700 0.027 0.000 2.084 132 N HA -0.173 4.566 4.740 -0.001 0.000 0.190 132 N C 1.825 177.384 175.510 0.081 0.000 1.030 132 N CA 1.781 54.850 53.050 0.032 0.000 0.849 132 N CB -0.025 38.483 38.487 0.034 0.000 1.012 132 N HN 0.441 nan 8.380 nan 0.000 0.423 133 A N 0.521 123.445 122.820 0.175 0.000 2.067 133 A HA 0.128 4.447 4.320 -0.001 0.000 0.219 133 A C 2.202 179.992 177.584 0.342 0.000 1.158 133 A CA 1.384 53.658 52.037 0.395 0.000 0.661 133 A CB -0.519 18.780 19.000 0.498 0.000 0.801 133 A HN 0.473 nan 8.150 nan 0.000 0.452 134 A N -0.147 122.683 122.820 0.015 0.000 2.119 134 A HA 0.014 4.333 4.320 -0.001 0.000 0.217 134 A C 1.295 178.707 177.584 -0.287 0.000 1.153 134 A CA 0.572 52.352 52.037 -0.429 0.000 0.692 134 A CB -0.228 18.269 19.000 -0.838 0.000 0.799 134 A HN 0.436 nan 8.150 nan 0.000 0.458 135 K N 1.981 122.333 120.400 -0.080 0.000 2.480 135 K HA 0.203 4.522 4.320 -0.001 0.000 0.241 135 K C -0.608 176.007 176.600 0.025 0.000 1.261 135 K CA 0.227 56.495 56.287 -0.032 0.000 1.193 135 K CB -0.304 32.171 32.500 -0.041 0.000 1.598 135 K HN 0.525 nan 8.250 nan 0.000 0.278 136 S N -1.015 114.764 115.700 0.131 0.000 2.579 136 S HA 0.295 4.765 4.470 -0.001 0.000 0.272 136 S C 0.518 175.271 174.600 0.254 0.000 1.141 136 S CA -1.180 57.126 58.200 0.176 0.000 0.843 136 S CB 2.107 65.537 63.200 0.383 0.000 1.122 136 S HN 0.479 nan 8.310 nan 0.000 0.468 137 R N -0.353 120.277 120.500 0.217 0.000 2.115 137 R HA -0.080 4.259 4.340 -0.001 0.000 0.230 137 R C 1.749 178.236 176.300 0.311 0.000 1.111 137 R CA 1.530 57.757 56.100 0.211 0.000 0.976 137 R CB -0.381 30.019 30.300 0.167 0.000 0.870 137 R HN 0.786 nan 8.270 nan 0.000 0.445 138 W N 0.861 122.291 121.300 0.217 0.000 2.315 138 W HA -0.313 4.347 4.660 0.000 0.000 0.323 138 W C 1.853 178.510 176.519 0.230 0.000 1.233 138 W CA 1.923 59.413 57.345 0.242 0.000 1.267 138 W CB -1.124 28.560 29.460 0.372 0.000 1.160 138 W HN 0.168 nan 8.180 nan 0.000 0.474 139 Y N 1.592 121.952 120.300 0.100 0.000 2.128 139 Y HA -0.303 4.246 4.550 -0.001 0.000 0.284 139 Y C 2.222 178.041 175.900 -0.136 0.000 1.154 139 Y CA 2.822 60.770 58.100 -0.253 0.000 1.149 139 Y CB -0.964 37.456 38.460 -0.067 0.000 0.976 139 Y HN 0.059 nan 8.280 nan 0.000 0.505 140 N N -0.615 118.175 118.700 0.150 0.000 2.244 140 N HA -0.183 4.556 4.740 -0.001 0.000 0.183 140 N C 1.689 177.170 175.510 -0.047 0.000 1.016 140 N CA 1.265 54.344 53.050 0.049 0.000 0.866 140 N CB -0.076 38.487 38.487 0.126 0.000 0.980 140 N HN 0.367 nan 8.380 nan 0.000 0.430 141 Q N -0.313 119.478 119.800 -0.015 0.000 2.049 141 Q HA 0.007 4.347 4.340 -0.001 0.000 0.198 141 Q C 0.714 176.661 176.000 -0.089 0.000 0.971 141 Q CA 1.266 57.055 55.803 -0.023 0.000 0.833 141 Q CB -0.430 28.335 28.738 0.045 0.000 0.896 141 Q HN 0.447 nan 8.270 nan 0.000 0.434 142 T N -1.846 112.607 114.554 -0.168 0.000 3.401 142 T HA 0.319 4.668 4.350 -0.001 0.000 0.341 142 T C -2.329 172.127 174.700 -0.407 0.000 1.674 142 T CA -1.673 60.299 62.100 -0.213 0.000 1.600 142 T CB 1.281 70.080 68.868 -0.115 0.000 0.974 142 T HN -0.095 nan 8.240 nan 0.000 0.672 143 P HA -0.088 nan 4.420 nan 0.000 0.215 143 P C 1.241 178.245 177.300 -0.492 0.000 1.153 143 P CA 1.117 63.797 63.100 -0.699 0.000 0.853 143 P CB 0.171 31.519 31.700 -0.587 0.000 0.788 144 N N -0.312 118.206 118.700 -0.304 0.000 2.069 144 N HA -0.156 4.583 4.740 -0.001 0.000 0.191 144 N C 1.954 177.343 175.510 -0.202 0.000 1.031 144 N CA 1.110 54.032 53.050 -0.214 0.000 0.852 144 N CB -0.856 37.541 38.487 -0.149 0.000 1.018 144 N HN 0.135 nan 8.380 nan 0.000 0.423 145 R N 0.543 120.931 120.500 -0.186 0.000 2.075 145 R HA 0.022 4.361 4.340 -0.001 0.000 0.232 145 R C 1.918 178.120 176.300 -0.162 0.000 1.126 145 R CA 1.326 57.359 56.100 -0.112 0.000 0.963 145 R CB -0.263 30.023 30.300 -0.023 0.000 0.858 145 R HN 0.204 nan 8.270 nan 0.000 0.435 146 A N 1.321 123.885 122.820 -0.427 0.000 1.940 146 A HA -0.184 4.135 4.320 -0.001 0.000 0.219 146 A C 1.972 179.420 177.584 -0.226 0.000 1.176 146 A CA 1.653 53.271 52.037 -0.697 0.000 0.631 146 A CB -0.296 17.883 19.000 -1.369 0.000 0.814 146 A HN 0.366 nan 8.150 nan 0.000 0.446 147 K N -0.626 119.673 120.400 -0.167 0.000 2.057 147 K HA -0.097 4.222 4.320 -0.001 0.000 0.207 147 K C 2.298 178.893 176.600 -0.008 0.000 1.049 147 K CA 1.392 57.672 56.287 -0.012 0.000 0.931 147 K CB -0.182 32.293 32.500 -0.041 0.000 0.714 147 K HN 0.386 nan 8.250 nan 0.000 0.440 148 R N 0.481 120.935 120.500 -0.077 0.000 2.081 148 R HA -0.086 4.254 4.340 -0.001 0.000 0.235 148 R C 2.302 178.651 176.300 0.081 0.000 1.131 148 R CA 1.202 57.229 56.100 -0.121 0.000 0.960 148 R CB -0.388 29.674 30.300 -0.397 0.000 0.856 148 R HN 0.021 nan 8.270 nan 0.000 0.436 149 V N 1.305 121.324 119.914 0.175 0.000 2.358 149 V HA -0.218 3.902 4.120 -0.001 0.000 0.246 149 V C 2.245 178.478 176.094 0.232 0.000 1.047 149 V CA 1.624 64.066 62.300 0.237 0.000 1.035 149 V CB -0.338 31.746 31.823 0.436 0.000 0.658 149 V HN 0.268 nan 8.190 nan 0.000 0.452 150 I N -0.087 120.682 120.570 0.332 0.000 2.315 150 I HA -0.219 3.950 4.170 -0.001 0.000 0.248 150 I C 2.518 178.778 176.117 0.238 0.000 1.117 150 I CA 1.684 63.216 61.300 0.388 0.000 1.404 150 I CB -0.544 37.652 38.000 0.327 0.000 1.071 150 I HN 0.297 nan 8.210 nan 0.000 0.419 151 T N 0.020 114.653 114.554 0.130 0.000 2.833 151 T HA -0.151 4.198 4.350 -0.001 0.000 0.269 151 T C 1.872 176.574 174.700 0.004 0.000 1.054 151 T CA 1.906 64.044 62.100 0.063 0.000 1.135 151 T CB -0.254 68.630 68.868 0.027 0.000 0.869 151 T HN 0.383 nan 8.240 nan 0.000 0.466 152 T N 1.482 116.021 114.554 -0.025 0.000 2.777 152 T HA -0.004 4.346 4.350 -0.001 0.000 0.266 152 T C 1.525 176.063 174.700 -0.270 0.000 1.040 152 T CA 0.860 62.840 62.100 -0.199 0.000 1.141 152 T CB -0.404 68.312 68.868 -0.253 0.000 0.868 152 T HN 0.259 nan 8.240 nan 0.000 0.444 153 F N 1.368 121.255 119.950 -0.104 0.000 2.146 153 F HA 0.105 4.632 4.527 -0.000 0.000 0.298 153 F C 2.555 178.217 175.800 -0.231 0.000 1.096 153 F CA 0.604 58.517 58.000 -0.144 0.000 1.275 153 F CB -0.384 38.630 39.000 0.023 0.000 1.008 153 F HN -0.023 nan 8.300 nan 0.000 0.480 154 R N -0.081 120.479 120.500 0.100 0.000 2.073 154 R HA -0.149 4.190 4.340 -0.001 0.000 0.234 154 R C 2.137 178.339 176.300 -0.165 0.000 1.134 154 R CA 2.092 58.218 56.100 0.044 0.000 0.952 154 R CB -0.423 29.944 30.300 0.111 0.000 0.850 154 R HN 0.396 nan 8.270 nan 0.000 0.433 155 T N -4.178 110.262 114.554 -0.190 0.000 3.037 155 T HA 0.181 4.530 4.350 -0.001 0.000 0.252 155 T C 1.306 175.798 174.700 -0.347 0.000 1.073 155 T CA 0.540 62.508 62.100 -0.220 0.000 1.091 155 T CB 0.533 69.326 68.868 -0.126 0.000 0.935 155 T HN 0.414 nan 8.240 nan 0.000 0.488 156 G N 1.847 110.379 108.800 -0.446 0.000 2.168 156 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.257 156 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.257 156 G C 0.253 174.897 174.900 -0.427 0.000 0.997 156 G CA 0.887 45.694 45.100 -0.487 0.000 0.708 156 G HN 1.246 nan 8.290 nan 0.000 0.520 157 T N -4.837 109.489 114.554 -0.380 0.000 2.910 157 T HA 0.589 4.939 4.350 -0.001 0.000 0.287 157 T C 0.437 174.925 174.700 -0.355 0.000 1.050 157 T CA -0.499 61.415 62.100 -0.310 0.000 1.011 157 T CB 1.384 70.187 68.868 -0.108 0.000 1.195 157 T HN 0.258 nan 8.240 nan 0.000 0.540 158 W N 0.126 121.424 121.300 -0.004 0.000 3.330 158 W HA 0.232 4.892 4.660 -0.001 0.000 0.348 158 W C 0.930 177.513 176.519 0.107 0.000 1.205 158 W CA -0.572 56.808 57.345 0.057 0.000 1.841 158 W CB 0.136 29.605 29.460 0.015 0.000 1.084 158 W HN 0.725 nan 8.180 nan 0.000 0.665 159 D N 0.852 121.376 120.400 0.206 0.000 2.203 159 D HA -0.229 4.411 4.640 -0.001 0.000 0.199 159 D C 2.174 178.546 176.300 0.121 0.000 0.997 159 D CA 1.726 55.810 54.000 0.139 0.000 0.863 159 D CB -0.538 40.298 40.800 0.061 0.000 0.928 159 D HN 0.215 nan 8.370 nan 0.000 0.458 160 A N -0.624 122.269 122.820 0.121 0.000 2.119 160 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 160 A C 1.182 178.661 177.584 -0.174 0.000 1.153 160 A CA 0.637 52.645 52.037 -0.049 0.000 0.692 160 A CB -0.424 18.522 19.000 -0.091 0.000 0.799 160 A HN 0.243 nan 8.150 nan 0.000 0.458 161 Y N -0.044 120.330 120.300 0.123 0.000 2.507 161 Y HA 0.217 4.767 4.550 -0.001 0.000 0.254 161 Y C 0.522 176.459 175.900 0.062 0.000 1.171 161 Y CA -0.335 57.828 58.100 0.105 0.000 1.238 161 Y CB 0.226 38.786 38.460 0.167 0.000 1.148 161 Y HN 0.211 nan 8.280 nan 0.000 0.525 162 K N 0.000 120.490 120.400 0.150 0.000 2.780 162 K HA 0.000 4.319 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 32.551 32.500 0.085 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543