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 1t8g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HAAXXXXSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGVTG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN 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 0.000 175.823 176.300 -0.794 0.000 1.140 1 M CA 0.000 54.781 55.300 -0.864 0.000 0.988 1 M CB 0.000 31.566 32.600 -1.724 0.000 1.302 2 N N 0.664 118.968 118.700 -0.660 0.000 2.972 2 N HA 0.412 5.152 4.740 0.000 0.000 0.262 2 N C 0.185 175.493 175.510 -0.336 0.000 1.478 2 N CA -0.785 52.077 53.050 -0.314 0.000 0.841 2 N CB 1.828 40.280 38.487 -0.057 0.000 1.512 2 N HN 0.577 nan 8.380 nan 0.000 0.548 3 I N 0.288 120.736 120.570 -0.203 0.000 2.248 3 I HA -0.155 4.015 4.170 0.000 0.000 0.248 3 I C 1.516 177.402 176.117 -0.384 0.000 1.107 3 I CA 1.330 62.449 61.300 -0.303 0.000 1.373 3 I CB -0.524 37.243 38.000 -0.388 0.000 1.055 3 I HN 0.596 nan 8.210 nan 0.000 0.418 4 F N 0.892 120.755 119.950 -0.144 0.000 2.102 4 F HA -0.182 4.345 4.527 0.000 0.000 0.298 4 F C 2.471 178.307 175.800 0.061 0.000 1.105 4 F CA 1.829 59.798 58.000 -0.052 0.000 1.239 4 F CB -0.667 38.283 39.000 -0.084 0.000 0.991 4 F HN 0.106 nan 8.300 nan 0.000 0.474 5 E N -0.134 120.103 120.200 0.062 0.000 2.150 5 E HA -0.227 4.123 4.350 0.000 0.000 0.193 5 E C 2.149 178.660 176.600 -0.149 0.000 0.985 5 E CA 1.118 57.484 56.400 -0.055 0.000 0.814 5 E CB -0.245 29.354 29.700 -0.168 0.000 0.752 5 E HN 0.447 nan 8.360 nan 0.000 0.466 6 M N 0.668 120.091 119.600 -0.295 0.000 2.077 6 M HA -0.150 4.330 4.480 0.000 0.000 0.261 6 M C 2.060 178.235 176.300 -0.209 0.000 1.070 6 M CA 1.499 56.535 55.300 -0.441 0.000 1.125 6 M CB 0.048 32.315 32.600 -0.555 0.000 1.339 6 M HN 0.134 nan 8.290 nan 0.000 0.409 7 L N -0.084 121.060 121.223 -0.131 0.000 2.141 7 L HA -0.182 4.159 4.340 0.000 0.000 0.209 7 L C 2.636 179.415 176.870 -0.151 0.000 1.094 7 L CA 0.901 55.666 54.840 -0.126 0.000 0.763 7 L CB -0.578 41.374 42.059 -0.179 0.000 0.908 7 L HN 0.343 nan 8.230 nan 0.000 0.437 8 R N 0.966 121.401 120.500 -0.109 0.000 2.081 8 R HA -0.151 4.189 4.340 0.000 0.000 0.235 8 R C 1.979 178.213 176.300 -0.111 0.000 1.131 8 R CA 1.702 57.674 56.100 -0.214 0.000 0.960 8 R CB -0.600 29.638 30.300 -0.104 0.000 0.856 8 R HN 0.274 nan 8.270 nan 0.000 0.436 9 I N 0.512 121.066 120.570 -0.027 0.000 2.202 9 I HA -0.249 3.921 4.170 0.000 0.000 0.242 9 I C 1.476 177.624 176.117 0.053 0.000 1.091 9 I CA 1.657 62.983 61.300 0.043 0.000 1.368 9 I CB -0.335 37.769 38.000 0.173 0.000 1.058 9 I HN 0.201 nan 8.210 nan 0.000 0.410 10 D N 0.381 120.834 120.400 0.088 0.000 2.178 10 D HA -0.127 4.513 4.640 0.000 0.000 0.202 10 D C 2.005 178.317 176.300 0.021 0.000 0.974 10 D CA 1.046 55.096 54.000 0.084 0.000 0.841 10 D CB -0.056 40.826 40.800 0.137 0.000 0.953 10 D HN 0.375 nan 8.370 nan 0.000 0.478 11 E N 0.028 120.204 120.200 -0.040 0.000 2.415 11 E HA 0.225 4.575 4.350 0.000 0.000 0.197 11 E C 1.367 177.929 176.600 -0.063 0.000 1.007 11 E CA 0.378 56.755 56.400 -0.038 0.000 0.890 11 E CB 0.834 30.493 29.700 -0.068 0.000 0.891 11 E HN 0.176 nan 8.360 nan 0.000 0.496 12 G N 1.720 110.464 108.800 -0.093 0.000 2.750 12 G HA2 -0.227 3.733 3.960 0.000 0.000 0.228 12 G HA3 -0.227 3.733 3.960 0.000 0.000 0.228 12 G C -0.896 173.933 174.900 -0.119 0.000 1.367 12 G CA -0.097 44.948 45.100 -0.092 0.000 0.871 12 G HN 0.191 nan 8.290 nan 0.000 0.560 13 L N -0.345 120.820 121.223 -0.097 0.000 2.476 13 L HA 0.860 5.200 4.340 0.000 0.000 0.269 13 L C -0.141 176.691 176.870 -0.063 0.000 0.965 13 L CA -0.612 54.176 54.840 -0.087 0.000 0.845 13 L CB 1.832 43.839 42.059 -0.087 0.000 1.259 13 L HN 0.810 nan 8.230 nan 0.000 0.403 14 R N 4.996 125.474 120.500 -0.037 0.000 2.561 14 R HA 0.552 4.892 4.340 0.000 0.000 0.297 14 R C -0.065 176.241 176.300 0.011 0.000 0.969 14 R CA -0.654 55.433 56.100 -0.022 0.000 0.879 14 R CB 1.889 32.182 30.300 -0.011 0.000 1.178 14 R HN 0.721 nan 8.270 nan 0.000 0.445 15 L N 1.511 122.741 121.223 0.011 0.000 2.640 15 L HA 0.295 4.635 4.340 0.000 0.000 0.230 15 L C 0.313 177.205 176.870 0.038 0.000 1.123 15 L CA 0.273 55.125 54.840 0.021 0.000 0.900 15 L CB 0.159 42.223 42.059 0.008 0.000 1.146 15 L HN 0.373 nan 8.230 nan 0.000 0.484 16 K N 1.057 121.491 120.400 0.056 0.000 2.427 16 K HA 0.426 4.746 4.320 0.000 0.000 0.252 16 K C -0.337 176.342 176.600 0.130 0.000 0.931 16 K CA -0.730 55.603 56.287 0.077 0.000 0.793 16 K CB 2.110 34.654 32.500 0.072 0.000 1.211 16 K HN -0.118 nan 8.250 nan 0.000 0.426 17 I N 4.094 124.742 120.570 0.129 0.000 2.906 17 I HA -0.136 4.034 4.170 0.000 0.000 0.302 17 I C -0.347 175.941 176.117 0.286 0.000 1.220 17 I CA 0.721 62.131 61.300 0.184 0.000 1.441 17 I CB -0.041 38.020 38.000 0.101 0.000 1.336 17 I HN 0.559 nan 8.210 nan 0.000 0.565 18 Y N 6.910 127.321 120.300 0.184 0.000 2.553 18 Y HA 0.414 4.965 4.550 0.000 0.000 0.347 18 Y C -0.597 175.419 175.900 0.193 0.000 1.019 18 Y CA -1.317 56.883 58.100 0.166 0.000 1.032 18 Y CB 1.485 40.005 38.460 0.099 0.000 1.284 18 Y HN 0.426 nan 8.280 nan 0.000 0.466 19 K N 4.478 124.501 120.400 -0.628 0.000 2.281 19 K HA 0.266 4.586 4.320 0.000 0.000 0.272 19 K C -0.934 175.289 176.600 -0.628 0.000 1.048 19 K CA -0.704 55.255 56.287 -0.546 0.000 0.898 19 K CB 0.334 32.501 32.500 -0.556 0.000 1.128 19 K HN 0.778 nan 8.250 nan 0.000 0.460 20 D N 2.091 122.392 120.400 -0.166 0.000 2.393 20 D HA -0.080 4.560 4.640 0.000 0.000 0.246 20 D C 1.163 177.455 176.300 -0.014 0.000 1.275 20 D CA -0.116 53.909 54.000 0.042 0.000 0.979 20 D CB 0.306 41.186 40.800 0.132 0.000 1.101 20 D HN 0.560 nan 8.370 nan 0.000 0.505 21 T N -2.993 111.593 114.554 0.053 0.000 2.849 21 T HA -0.168 4.182 4.350 0.000 0.000 0.270 21 T C 1.085 175.804 174.700 0.031 0.000 1.066 21 T CA 0.923 63.041 62.100 0.031 0.000 1.130 21 T CB -0.282 68.612 68.868 0.044 0.000 0.864 21 T HN 0.408 nan 8.240 nan 0.000 0.481 22 E N 0.955 121.198 120.200 0.071 0.000 2.489 22 E HA 0.257 4.607 4.350 0.000 0.000 0.193 22 E C 1.695 178.381 176.600 0.143 0.000 1.057 22 E CA 0.598 57.076 56.400 0.130 0.000 0.866 22 E CB 0.069 29.884 29.700 0.191 0.000 0.916 22 E HN 0.757 nan 8.360 nan 0.000 0.500 23 G N 0.716 109.545 108.800 0.050 0.000 2.179 23 G HA2 -0.256 3.705 3.960 0.000 0.000 0.220 23 G HA3 -0.256 3.705 3.960 0.000 0.000 0.220 23 G C -0.163 174.622 174.900 -0.190 0.000 0.990 23 G CA -0.255 44.782 45.100 -0.106 0.000 0.646 23 G HN 0.166 nan 8.290 nan 0.000 0.517 24 Y N 0.132 120.310 120.300 -0.205 0.000 2.304 24 Y HA 0.604 5.154 4.550 0.000 0.000 0.327 24 Y C 0.832 176.594 175.900 -0.230 0.000 1.209 24 Y CA -0.823 57.173 58.100 -0.173 0.000 1.299 24 Y CB 0.468 38.895 38.460 -0.054 0.000 1.249 24 Y HN 0.182 nan 8.280 nan 0.000 0.519 25 Y N 0.882 121.265 120.300 0.139 0.000 2.316 25 Y HA 0.387 4.937 4.550 0.000 0.000 0.331 25 Y C 0.705 176.687 175.900 0.137 0.000 1.083 25 Y CA 0.080 58.237 58.100 0.095 0.000 1.206 25 Y CB 1.458 39.953 38.460 0.058 0.000 1.195 25 Y HN 0.542 nan 8.280 nan 0.000 0.497 26 T N 4.646 119.387 114.554 0.312 0.000 2.883 26 T HA 0.758 5.108 4.350 0.000 0.000 0.296 26 T C -1.467 173.392 174.700 0.264 0.000 1.117 26 T CA -0.529 61.723 62.100 0.253 0.000 1.006 26 T CB 1.106 70.102 68.868 0.215 0.000 1.191 26 T HN 0.651 nan 8.240 nan 0.000 0.508 27 I N 0.614 121.326 120.570 0.237 0.000 3.099 27 I HA 0.568 4.738 4.170 0.000 0.000 0.308 27 I C 0.605 176.825 176.117 0.172 0.000 1.405 27 I CA 0.470 61.885 61.300 0.192 0.000 0.953 27 I CB 1.453 39.558 38.000 0.175 0.000 1.324 27 I HN 1.042 nan 8.210 nan 0.000 0.495 28 G N 3.674 112.535 108.800 0.102 0.000 2.556 28 G HA2 -0.269 3.691 3.960 0.000 0.000 0.283 28 G HA3 -0.269 3.691 3.960 0.000 0.000 0.283 28 G C -0.304 174.610 174.900 0.023 0.000 1.177 28 G CA 0.321 45.461 45.100 0.067 0.000 0.978 28 G HN 0.740 nan 8.290 nan 0.000 0.554 29 I N 2.462 123.030 120.570 -0.002 0.000 2.479 29 I HA 0.486 4.656 4.170 0.000 0.000 0.279 29 I C 1.323 177.485 176.117 0.074 0.000 1.102 29 I CA 0.694 61.889 61.300 -0.174 0.000 1.196 29 I CB 0.457 38.010 38.000 -0.746 0.000 1.427 29 I HN 1.845 nan 8.210 nan 0.000 0.503 30 G N 3.303 112.191 108.800 0.147 0.000 2.179 30 G HA2 -0.347 3.613 3.960 0.000 0.000 0.257 30 G HA3 -0.347 3.613 3.960 0.000 0.000 0.257 30 G C 0.191 175.261 174.900 0.284 0.000 1.010 30 G CA 0.073 45.339 45.100 0.278 0.000 0.736 30 G HN 0.766 nan 8.290 nan 0.000 0.513 31 H N 0.669 119.842 119.070 0.172 0.000 3.067 31 H HA 0.640 5.196 4.556 0.000 0.000 0.265 31 H C 0.622 176.013 175.328 0.105 0.000 1.234 31 H CA 0.583 56.706 56.048 0.124 0.000 1.452 31 H CB -0.005 29.835 29.762 0.130 0.000 1.527 31 H HN 0.585 nan 8.280 nan 0.000 0.486 32 A N 3.845 126.536 122.820 -0.215 0.000 2.282 32 A HA 0.795 5.115 4.320 0.000 0.000 0.319 32 A C -0.173 177.350 177.584 -0.103 0.000 1.121 32 A CA -0.129 51.859 52.037 -0.082 0.000 0.836 32 A CB 0.697 19.662 19.000 -0.059 0.000 1.146 32 A HN 0.818 nan 8.150 nan 0.000 0.494 39 L N 1.870 123.036 121.223 -0.095 0.000 2.046 39 L HA 0.074 4.414 4.340 0.000 0.000 0.208 39 L C 2.053 178.750 176.870 -0.288 0.000 1.077 39 L CA 2.100 56.600 54.840 -0.566 0.000 0.747 39 L CB -1.263 40.515 42.059 -0.468 0.000 0.896 39 L HN 0.807 nan 8.230 nan 0.000 0.432 40 N N 0.068 118.686 118.700 -0.136 0.000 2.149 40 N HA -0.155 4.585 4.740 0.000 0.000 0.188 40 N C 1.793 177.267 175.510 -0.060 0.000 1.019 40 N CA 1.530 54.530 53.050 -0.083 0.000 0.857 40 N CB -0.317 38.142 38.487 -0.046 0.000 0.997 40 N HN 0.544 nan 8.380 nan 0.000 0.426 41 A N 0.969 123.764 122.820 -0.041 0.000 1.898 41 A HA 0.068 4.388 4.320 0.000 0.000 0.216 41 A C 2.393 179.974 177.584 -0.006 0.000 1.181 41 A CA 1.741 53.772 52.037 -0.010 0.000 0.620 41 A CB -0.696 18.312 19.000 0.013 0.000 0.819 41 A HN 0.310 nan 8.150 nan 0.000 0.442 42 A N -0.015 122.785 122.820 -0.033 0.000 1.877 42 A HA -0.164 4.156 4.320 0.000 0.000 0.216 42 A C 2.117 179.690 177.584 -0.019 0.000 1.186 42 A CA 1.793 53.823 52.037 -0.011 0.000 0.620 42 A CB -0.439 18.501 19.000 -0.100 0.000 0.822 42 A HN 0.521 nan 8.150 nan 0.000 0.443 43 K N -0.420 119.934 120.400 -0.077 0.000 2.148 43 K HA -0.091 4.229 4.320 0.000 0.000 0.204 43 K C 2.406 178.999 176.600 -0.011 0.000 1.050 43 K CA 1.250 57.510 56.287 -0.045 0.000 0.942 43 K CB -0.195 32.263 32.500 -0.071 0.000 0.724 43 K HN 0.464 nan 8.250 nan 0.000 0.446 44 S N 1.212 116.906 115.700 -0.010 0.000 2.368 44 S HA -0.178 4.292 4.470 0.000 0.000 0.224 44 S C 2.014 176.629 174.600 0.024 0.000 1.029 44 S CA 1.207 59.409 58.200 0.004 0.000 0.988 44 S CB -0.078 63.123 63.200 0.001 0.000 0.838 44 S HN 0.242 nan 8.310 nan 0.000 0.462 45 E N 0.711 120.935 120.200 0.040 0.000 2.072 45 E HA -0.134 4.216 4.350 0.000 0.000 0.191 45 E C 2.146 178.801 176.600 0.093 0.000 0.985 45 E CA 1.161 57.604 56.400 0.073 0.000 0.801 45 E CB -0.512 29.245 29.700 0.095 0.000 0.750 45 E HN 0.508 nan 8.360 nan 0.000 0.452 46 L N 1.801 123.079 121.223 0.090 0.000 2.017 46 L HA -0.171 4.169 4.340 0.000 0.000 0.208 46 L C 1.742 178.628 176.870 0.026 0.000 1.073 46 L CA 2.131 57.015 54.840 0.073 0.000 0.745 46 L CB -0.628 41.472 42.059 0.069 0.000 0.894 46 L HN -0.024 nan 8.230 nan 0.000 0.432 47 D N -0.376 120.036 120.400 0.020 0.000 2.144 47 D HA -0.229 4.412 4.640 0.000 0.000 0.199 47 D C 2.118 178.424 176.300 0.009 0.000 0.984 47 D CA 1.373 55.378 54.000 0.008 0.000 0.834 47 D CB -0.100 40.702 40.800 0.004 0.000 0.955 47 D HN 0.425 nan 8.370 nan 0.000 0.465 48 K N 0.568 120.979 120.400 0.018 0.000 2.057 48 K HA -0.047 4.273 4.320 0.000 0.000 0.206 48 K C 1.974 178.583 176.600 0.016 0.000 1.050 48 K CA 1.145 57.443 56.287 0.018 0.000 0.935 48 K CB 0.019 32.535 32.500 0.026 0.000 0.715 48 K HN 0.023 nan 8.250 nan 0.000 0.439 49 A N 1.258 124.089 122.820 0.018 0.000 1.898 49 A HA -0.090 4.230 4.320 0.000 0.000 0.216 49 A C 1.977 179.545 177.584 -0.027 0.000 1.181 49 A CA 1.116 53.151 52.037 -0.004 0.000 0.620 49 A CB -0.318 18.664 19.000 -0.029 0.000 0.819 49 A HN 0.276 nan 8.150 nan 0.000 0.442 50 I N -1.518 119.036 120.570 -0.028 0.000 2.480 50 I HA 0.073 4.243 4.170 0.000 0.000 0.251 50 I C 1.854 177.964 176.117 -0.012 0.000 1.124 50 I CA 1.602 62.887 61.300 -0.025 0.000 1.444 50 I CB -1.518 36.468 38.000 -0.022 0.000 1.098 50 I HN 0.552 nan 8.210 nan 0.000 0.428 51 G N 2.324 111.120 108.800 -0.005 0.000 2.135 51 G HA2 -0.201 3.760 3.960 0.000 0.000 0.183 51 G HA3 -0.201 3.760 3.960 0.000 0.000 0.183 51 G C 0.316 175.215 174.900 -0.002 0.000 1.004 51 G CA 0.214 45.312 45.100 -0.002 0.000 0.677 51 G HN 0.604 nan 8.290 nan 0.000 0.512 52 R N -1.502 118.996 120.500 -0.002 0.000 2.728 52 R HA 0.411 4.751 4.340 0.000 0.000 0.274 52 R C -0.879 175.420 176.300 -0.002 0.000 1.030 52 R CA -0.633 55.465 56.100 -0.002 0.000 0.876 52 R CB 0.166 30.465 30.300 -0.003 0.000 1.259 52 R HN 0.145 nan 8.270 nan 0.000 0.468 53 N N 0.704 119.403 118.700 -0.002 0.000 2.421 53 N HA -0.010 4.730 4.740 0.000 0.000 0.260 53 N C 0.518 176.026 175.510 -0.003 0.000 1.173 53 N CA 0.103 53.151 53.050 -0.003 0.000 0.960 53 N CB 0.857 39.342 38.487 -0.004 0.000 1.273 53 N HN 0.669 nan 8.380 nan 0.000 0.497 54 T N 0.822 115.374 114.554 -0.003 0.000 3.043 54 T HA -0.062 4.288 4.350 0.000 0.000 0.263 54 T C 1.043 175.742 174.700 -0.002 0.000 1.094 54 T CA 0.148 62.248 62.100 -0.001 0.000 1.127 54 T CB -0.154 68.715 68.868 0.002 0.000 0.905 54 T HN 0.633 nan 8.240 nan 0.000 0.490 55 N N 1.231 119.927 118.700 -0.007 0.000 2.708 55 N HA -0.192 4.548 4.740 0.000 0.000 0.249 55 N C 0.983 176.488 175.510 -0.008 0.000 1.097 55 N CA 1.433 54.477 53.050 -0.010 0.000 0.710 55 N CB -1.645 36.838 38.487 -0.007 0.000 1.032 55 N HN 1.147 nan 8.380 nan 0.000 0.551 56 G N -2.632 106.165 108.800 -0.005 0.000 2.162 56 G HA2 -0.207 3.753 3.960 0.000 0.000 0.260 56 G HA3 -0.207 3.753 3.960 0.000 0.000 0.260 56 G C 0.042 174.956 174.900 0.023 0.000 0.976 56 G CA 1.018 46.121 45.100 0.006 0.000 0.655 56 G HN 1.575 nan 8.290 nan 0.000 0.533 57 V N -1.049 118.876 119.914 0.017 0.000 2.531 57 V HA 0.891 5.011 4.120 0.000 0.000 0.301 57 V C 0.178 176.280 176.094 0.015 0.000 1.034 57 V CA -0.875 61.438 62.300 0.020 0.000 0.865 57 V CB 1.679 33.512 31.823 0.017 0.000 0.995 57 V HN 1.021 nan 8.190 nan 0.000 0.424 58 I N 1.544 122.124 120.570 0.016 0.000 3.206 58 I HA 0.929 5.099 4.170 0.000 0.000 0.313 58 I C 0.311 176.432 176.117 0.007 0.000 1.103 58 I CA -0.567 60.739 61.300 0.010 0.000 0.985 58 I CB 2.440 40.446 38.000 0.009 0.000 1.240 58 I HN 0.749 nan 8.210 nan 0.000 0.464 59 T N -1.210 113.346 114.554 0.003 0.000 2.881 59 T HA 0.310 4.660 4.350 0.000 0.000 0.278 59 T C 0.728 175.429 174.700 0.002 0.000 0.982 59 T CA -0.512 61.589 62.100 0.001 0.000 0.989 59 T CB 1.860 70.728 68.868 -0.001 0.000 1.058 59 T HN 0.888 nan 8.240 nan 0.000 0.529 60 K N 0.078 120.477 120.400 -0.001 0.000 2.057 60 K HA -0.157 4.163 4.320 0.000 0.000 0.207 60 K C 1.503 178.106 176.600 0.004 0.000 1.049 60 K CA 1.713 57.999 56.287 -0.001 0.000 0.931 60 K CB -0.300 32.196 32.500 -0.007 0.000 0.714 60 K HN 0.599 nan 8.250 nan 0.000 0.440 61 D N 0.781 121.181 120.400 0.000 0.000 2.117 61 D HA -0.150 4.490 4.640 0.000 0.000 0.197 61 D C 1.658 177.962 176.300 0.007 0.000 0.987 61 D CA 1.227 55.227 54.000 0.000 0.000 0.829 61 D CB -0.021 40.775 40.800 -0.006 0.000 0.961 61 D HN 0.380 nan 8.370 nan 0.000 0.460 62 E N 0.356 120.559 120.200 0.005 0.000 2.106 62 E HA -0.076 4.274 4.350 0.000 0.000 0.192 62 E C 2.078 178.687 176.600 0.014 0.000 0.984 62 E CA 0.854 57.256 56.400 0.003 0.000 0.806 62 E CB -0.003 29.695 29.700 -0.004 0.000 0.750 62 E HN 0.189 nan 8.360 nan 0.000 0.458 63 A N 1.499 124.333 122.820 0.023 0.000 1.902 63 A HA -0.232 4.088 4.320 0.000 0.000 0.217 63 A C 1.904 179.551 177.584 0.104 0.000 1.181 63 A CA 1.403 53.466 52.037 0.043 0.000 0.623 63 A CB -0.348 18.667 19.000 0.024 0.000 0.818 63 A HN 0.157 nan 8.150 nan 0.000 0.443 64 E N -0.138 120.119 120.200 0.096 0.000 2.106 64 E HA -0.199 4.151 4.350 0.000 0.000 0.192 64 E C 2.100 178.788 176.600 0.146 0.000 0.984 64 E CA 1.169 57.666 56.400 0.162 0.000 0.806 64 E CB -0.151 29.596 29.700 0.079 0.000 0.750 64 E HN 0.647 nan 8.360 nan 0.000 0.458 65 K N 1.867 122.310 120.400 0.071 0.000 2.057 65 K HA -0.144 4.177 4.320 0.000 0.000 0.206 65 K C 2.021 178.666 176.600 0.075 0.000 1.050 65 K CA 1.067 57.380 56.287 0.043 0.000 0.935 65 K CB -0.422 32.085 32.500 0.012 0.000 0.715 65 K HN 0.214 nan 8.250 nan 0.000 0.439 66 L N 0.358 121.627 121.223 0.077 0.000 2.046 66 L HA -0.113 4.228 4.340 0.000 0.000 0.208 66 L C 2.634 179.648 176.870 0.239 0.000 1.077 66 L CA 1.454 56.328 54.840 0.056 0.000 0.747 66 L CB -0.350 41.662 42.059 -0.078 0.000 0.896 66 L HN 0.193 nan 8.230 nan 0.000 0.432 67 F N 0.795 120.825 119.950 0.133 0.000 2.102 67 F HA -0.300 4.227 4.527 0.000 0.000 0.298 67 F C 2.214 178.195 175.800 0.302 0.000 1.105 67 F CA 1.856 60.006 58.000 0.251 0.000 1.239 67 F CB -0.108 39.010 39.000 0.196 0.000 0.991 67 F HN 0.196 nan 8.300 nan 0.000 0.474 68 N N -0.140 118.649 118.700 0.148 0.000 2.166 68 N HA -0.232 4.508 4.740 0.000 0.000 0.186 68 N C 1.675 177.249 175.510 0.107 0.000 1.019 68 N CA 1.427 54.523 53.050 0.075 0.000 0.856 68 N CB -0.209 38.268 38.487 -0.016 0.000 0.993 68 N HN 0.528 nan 8.380 nan 0.000 0.426 69 Q N 0.619 120.487 119.800 0.113 0.000 2.084 69 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 69 Q C 1.100 177.173 176.000 0.122 0.000 0.978 69 Q CA 1.050 56.911 55.803 0.098 0.000 0.844 69 Q CB 0.005 28.791 28.738 0.081 0.000 0.898 69 Q HN 0.361 nan 8.270 nan 0.000 0.426 70 D N 0.160 120.681 120.400 0.202 0.000 2.144 70 D HA -0.105 4.535 4.640 0.000 0.000 0.200 70 D C 1.992 178.423 176.300 0.218 0.000 0.978 70 D CA 0.782 54.899 54.000 0.195 0.000 0.833 70 D CB -0.065 40.910 40.800 0.292 0.000 0.961 70 D HN 0.031 nan 8.370 nan 0.000 0.470 71 V N 0.930 120.992 119.914 0.247 0.000 2.358 71 V HA -0.226 3.894 4.120 0.000 0.000 0.246 71 V C 2.093 178.205 176.094 0.031 0.000 1.047 71 V CA 1.795 64.157 62.300 0.104 0.000 1.035 71 V CB -0.423 31.237 31.823 -0.271 0.000 0.658 71 V HN 0.097 nan 8.190 nan 0.000 0.452 72 D N 0.228 120.653 120.400 0.043 0.000 2.144 72 D HA -0.150 4.491 4.640 0.000 0.000 0.199 72 D C 2.098 178.402 176.300 0.006 0.000 0.984 72 D CA 1.443 55.458 54.000 0.024 0.000 0.834 72 D CB -0.112 40.713 40.800 0.042 0.000 0.955 72 D HN 0.379 nan 8.370 nan 0.000 0.465 73 A N 0.291 123.122 122.820 0.018 0.000 1.933 73 A HA 0.060 4.380 4.320 0.000 0.000 0.218 73 A C 2.336 179.904 177.584 -0.027 0.000 1.175 73 A CA 1.978 54.011 52.037 -0.005 0.000 0.628 73 A CB -0.944 18.052 19.000 -0.006 0.000 0.814 73 A HN 0.322 nan 8.150 nan 0.000 0.444 74 A N -0.587 122.227 122.820 -0.011 0.000 1.898 74 A HA 0.043 4.364 4.320 0.000 0.000 0.216 74 A C 2.219 179.759 177.584 -0.074 0.000 1.181 74 A CA 1.660 53.686 52.037 -0.020 0.000 0.620 74 A CB -0.892 18.152 19.000 0.074 0.000 0.819 74 A HN 0.358 nan 8.150 nan 0.000 0.442 75 V N 0.112 119.973 119.914 -0.087 0.000 2.295 75 V HA -0.276 3.844 4.120 0.000 0.000 0.246 75 V C 2.634 178.621 176.094 -0.178 0.000 1.049 75 V CA 2.309 64.503 62.300 -0.177 0.000 1.024 75 V CB -0.825 30.923 31.823 -0.125 0.000 0.648 75 V HN 0.526 nan 8.190 nan 0.000 0.447 76 R N 0.093 120.534 120.500 -0.098 0.000 2.115 76 R HA -0.073 4.267 4.340 0.000 0.000 0.230 76 R C 2.450 178.702 176.300 -0.081 0.000 1.111 76 R CA 1.266 57.319 56.100 -0.078 0.000 0.976 76 R CB -0.744 29.532 30.300 -0.040 0.000 0.870 76 R HN 0.598 nan 8.270 nan 0.000 0.445 77 G N 1.163 109.916 108.800 -0.078 0.000 2.418 77 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 77 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 77 G C 1.425 176.274 174.900 -0.086 0.000 1.158 77 G CA 0.544 45.604 45.100 -0.067 0.000 0.771 77 G HN 0.153 nan 8.290 nan 0.000 0.545 78 I N 0.380 120.867 120.570 -0.139 0.000 2.142 78 I HA -0.127 4.043 4.170 0.000 0.000 0.240 78 I C 2.656 178.683 176.117 -0.150 0.000 1.078 78 I CA 0.788 61.984 61.300 -0.172 0.000 1.343 78 I CB -0.194 37.598 38.000 -0.346 0.000 1.046 78 I HN 0.111 nan 8.210 nan 0.000 0.405 79 L N 0.111 121.227 121.223 -0.178 0.000 2.191 79 L HA -0.162 4.178 4.340 0.000 0.000 0.212 79 L C 2.260 179.102 176.870 -0.047 0.000 1.103 79 L CA 1.224 56.004 54.840 -0.100 0.000 0.769 79 L CB -0.505 41.499 42.059 -0.092 0.000 0.908 79 L HN 0.197 nan 8.230 nan 0.000 0.438 80 R N -0.580 119.891 120.500 -0.048 0.000 2.310 80 R HA 0.062 4.403 4.340 0.000 0.000 0.202 80 R C 0.602 176.891 176.300 -0.019 0.000 0.933 80 R CA -0.106 55.978 56.100 -0.026 0.000 1.054 80 R CB -0.130 30.155 30.300 -0.025 0.000 0.985 80 R HN 0.231 nan 8.270 nan 0.000 0.489 81 N N 0.563 119.249 118.700 -0.023 0.000 2.425 81 N HA 0.128 4.868 4.740 0.000 0.000 0.268 81 N C 0.446 175.956 175.510 -0.000 0.000 0.991 81 N CA 0.012 53.055 53.050 -0.012 0.000 0.931 81 N CB 1.699 40.177 38.487 -0.016 0.000 1.130 81 N HN 0.018 nan 8.380 nan 0.000 0.493 82 A N 4.646 127.469 122.820 0.004 0.000 1.978 82 A HA -0.157 4.164 4.320 0.000 0.000 0.220 82 A C 1.880 179.473 177.584 0.016 0.000 1.170 82 A CA 1.438 53.481 52.037 0.010 0.000 0.636 82 A CB -0.073 18.932 19.000 0.008 0.000 0.810 82 A HN 0.799 nan 8.150 nan 0.000 0.448 83 K N -0.635 119.775 120.400 0.016 0.000 2.137 83 K HA 0.190 4.510 4.320 0.000 0.000 0.202 83 K C 1.714 178.332 176.600 0.031 0.000 1.052 83 K CA 0.910 57.210 56.287 0.021 0.000 0.961 83 K CB -0.182 32.331 32.500 0.021 0.000 0.741 83 K HN 0.433 nan 8.250 nan 0.000 0.452 84 L N 1.036 122.276 121.223 0.028 0.000 2.162 84 L HA -0.019 4.321 4.340 0.000 0.000 0.205 84 L C 2.545 179.458 176.870 0.072 0.000 1.086 84 L CA 0.763 55.628 54.840 0.041 0.000 0.778 84 L CB -0.339 41.727 42.059 0.012 0.000 0.928 84 L HN 0.128 nan 8.230 nan 0.000 0.446 85 K N 0.913 121.343 120.400 0.050 0.000 2.020 85 K HA -0.198 4.122 4.320 0.000 0.000 0.212 85 K C -0.439 176.237 176.600 0.127 0.000 1.050 85 K CA 1.911 58.246 56.287 0.080 0.000 0.929 85 K CB -0.830 31.697 32.500 0.044 0.000 0.714 85 K HN 0.148 nan 8.250 nan 0.000 0.443 86 P HA -0.138 nan 4.420 nan 0.000 0.216 86 P C 1.371 178.724 177.300 0.088 0.000 1.150 86 P CA 0.992 64.137 63.100 0.075 0.000 0.837 86 P CB 0.085 31.813 31.700 0.046 0.000 0.786 87 V N -1.317 118.658 119.914 0.101 0.000 2.307 87 V HA -0.266 3.854 4.120 0.000 0.000 0.245 87 V C 2.310 178.495 176.094 0.151 0.000 1.045 87 V CA 1.727 64.092 62.300 0.108 0.000 1.024 87 V CB -1.401 30.481 31.823 0.099 0.000 0.651 87 V HN 0.046 nan 8.190 nan 0.000 0.449 88 Y N 1.382 121.714 120.300 0.053 0.000 2.128 88 Y HA -0.330 4.221 4.550 0.000 0.000 0.284 88 Y C 2.424 178.353 175.900 0.048 0.000 1.154 88 Y CA 2.350 60.483 58.100 0.054 0.000 1.149 88 Y CB -0.325 38.157 38.460 0.036 0.000 0.976 88 Y HN 0.393 nan 8.280 nan 0.000 0.505 89 D N -0.630 119.848 120.400 0.131 0.000 2.123 89 D HA -0.216 4.424 4.640 0.000 0.000 0.196 89 D C 2.287 178.573 176.300 -0.024 0.000 0.992 89 D CA 1.854 55.873 54.000 0.032 0.000 0.833 89 D CB -0.345 40.506 40.800 0.085 0.000 0.954 89 D HN 0.444 nan 8.370 nan 0.000 0.455 90 S N -0.773 114.937 115.700 0.017 0.000 2.453 90 S HA -0.032 4.438 4.470 0.000 0.000 0.231 90 S C 1.027 175.650 174.600 0.039 0.000 1.005 90 S CA -0.009 58.208 58.200 0.029 0.000 0.949 90 S CB -0.472 62.757 63.200 0.048 0.000 0.774 90 S HN 0.217 nan 8.310 nan 0.000 0.510 91 L N 3.084 124.308 121.223 0.003 0.000 2.436 91 L HA 0.301 4.641 4.340 0.000 0.000 0.265 91 L C 0.665 177.482 176.870 -0.088 0.000 1.168 91 L CA -0.766 54.078 54.840 0.007 0.000 0.815 91 L CB 0.380 42.437 42.059 -0.004 0.000 1.109 91 L HN 0.425 nan 8.230 nan 0.000 0.462 92 D N 1.329 121.681 120.400 -0.080 0.000 2.398 92 D HA 0.091 4.731 4.640 0.000 0.000 0.247 92 D C 0.794 176.990 176.300 -0.172 0.000 1.227 92 D CA -0.135 53.795 54.000 -0.117 0.000 0.980 92 D CB 1.265 41.987 40.800 -0.130 0.000 1.106 92 D HN 0.568 nan 8.370 nan 0.000 0.493 93 A N 0.631 123.364 122.820 -0.145 0.000 1.908 93 A HA -0.140 4.181 4.320 0.000 0.000 0.218 93 A C 2.347 179.829 177.584 -0.170 0.000 1.181 93 A CA 1.735 53.698 52.037 -0.124 0.000 0.627 93 A CB -0.913 18.063 19.000 -0.040 0.000 0.818 93 A HN 0.441 nan 8.150 nan 0.000 0.445 94 V N -0.237 119.493 119.914 -0.308 0.000 2.323 94 V HA -0.218 3.902 4.120 0.000 0.000 0.244 94 V C 2.581 178.343 176.094 -0.554 0.000 1.041 94 V CA 2.088 64.010 62.300 -0.629 0.000 1.025 94 V CB -0.800 30.474 31.823 -0.914 0.000 0.656 94 V HN 0.517 nan 8.190 nan 0.000 0.451 95 R N -0.269 119.984 120.500 -0.413 0.000 2.115 95 R HA -0.067 4.273 4.340 0.000 0.000 0.230 95 R C 2.521 178.713 176.300 -0.180 0.000 1.111 95 R CA 1.028 56.943 56.100 -0.308 0.000 0.976 95 R CB -0.308 29.890 30.300 -0.170 0.000 0.870 95 R HN 0.464 nan 8.270 nan 0.000 0.445 96 R N 0.410 120.811 120.500 -0.164 0.000 2.091 96 R HA -0.100 4.240 4.340 0.000 0.000 0.238 96 R C 2.314 178.621 176.300 0.012 0.000 1.136 96 R CA 1.459 57.501 56.100 -0.096 0.000 0.959 96 R CB -0.330 29.774 30.300 -0.327 0.000 0.856 96 R HN 0.198 nan 8.270 nan 0.000 0.437 97 A N 1.023 123.794 122.820 -0.082 0.000 1.933 97 A HA -0.116 4.204 4.320 0.000 0.000 0.218 97 A C 2.328 179.824 177.584 -0.146 0.000 1.175 97 A CA 1.664 53.673 52.037 -0.046 0.000 0.628 97 A CB -0.545 18.516 19.000 0.101 0.000 0.814 97 A HN 0.411 nan 8.150 nan 0.000 0.444 98 A N -0.743 121.858 122.820 -0.364 0.000 1.930 98 A HA 0.003 4.323 4.320 0.000 0.000 0.217 98 A C 2.102 179.464 177.584 -0.369 0.000 1.175 98 A CA 1.645 53.311 52.037 -0.618 0.000 0.627 98 A CB -0.503 17.571 19.000 -1.544 0.000 0.815 98 A HN 0.568 nan 8.150 nan 0.000 0.443 99 L N -0.155 121.020 121.223 -0.082 0.000 2.056 99 L HA -0.029 4.311 4.340 0.000 0.000 0.207 99 L C 2.203 179.127 176.870 0.090 0.000 1.078 99 L CA 1.518 56.488 54.840 0.217 0.000 0.749 99 L CB -0.362 41.905 42.059 0.347 0.000 0.901 99 L HN 0.424 nan 8.230 nan 0.000 0.433 100 I N -0.451 120.162 120.570 0.071 0.000 2.286 100 I HA -0.332 3.838 4.170 0.000 0.000 0.248 100 I C 2.247 178.393 176.117 0.049 0.000 1.115 100 I CA 1.678 62.999 61.300 0.035 0.000 1.392 100 I CB -0.469 37.535 38.000 0.007 0.000 1.065 100 I HN 0.443 nan 8.210 nan 0.000 0.418 101 N N 0.865 119.569 118.700 0.006 0.000 2.069 101 N HA -0.217 4.523 4.740 0.000 0.000 0.191 101 N C 2.052 177.623 175.510 0.100 0.000 1.031 101 N CA 1.512 54.582 53.050 0.033 0.000 0.852 101 N CB -0.025 38.458 38.487 -0.006 0.000 1.018 101 N HN 0.171 nan 8.380 nan 0.000 0.423 102 M N -0.306 119.308 119.600 0.023 0.000 2.117 102 M HA -0.152 4.328 4.480 0.000 0.000 0.262 102 M C 2.022 178.280 176.300 -0.070 0.000 1.065 102 M CA 1.109 56.347 55.300 -0.103 0.000 1.114 102 M CB -0.147 32.272 32.600 -0.302 0.000 1.361 102 M HN 0.100 nan 8.290 nan 0.000 0.408 103 V N -0.178 119.726 119.914 -0.017 0.000 2.407 103 V HA -0.264 3.856 4.120 0.000 0.000 0.248 103 V C 2.108 178.230 176.094 0.047 0.000 1.055 103 V CA 1.755 64.048 62.300 -0.011 0.000 1.049 103 V CB -0.807 31.005 31.823 -0.018 0.000 0.662 103 V HN 0.361 nan 8.190 nan 0.000 0.455 104 F N 0.765 120.699 119.950 -0.027 0.000 2.126 104 F HA -0.248 4.279 4.527 0.000 0.000 0.299 104 F C 2.564 178.377 175.800 0.022 0.000 1.096 104 F CA 2.415 60.422 58.000 0.012 0.000 1.255 104 F CB -0.210 38.816 39.000 0.044 0.000 0.997 104 F HN 0.153 nan 8.300 nan 0.000 0.479 105 Q N 0.078 120.058 119.800 0.300 0.000 2.049 105 Q HA -0.178 4.163 4.340 0.000 0.000 0.198 105 Q C 2.007 178.043 176.000 0.060 0.000 0.971 105 Q CA 2.016 57.945 55.803 0.210 0.000 0.833 105 Q CB -0.106 28.786 28.738 0.256 0.000 0.896 105 Q HN 0.631 nan 8.270 nan 0.000 0.434 106 M N -2.530 117.075 119.600 0.008 0.000 2.308 106 M HA 0.431 4.911 4.480 0.000 0.000 0.269 106 M C 0.427 176.711 176.300 -0.026 0.000 1.040 106 M CA 0.485 55.777 55.300 -0.013 0.000 1.024 106 M CB 1.496 34.071 32.600 -0.041 0.000 1.465 106 M HN 0.111 nan 8.290 nan 0.000 0.517 107 G N 0.799 109.572 108.800 -0.044 0.000 2.699 107 G HA2 -0.146 3.814 3.960 0.000 0.000 0.686 107 G HA3 -0.146 3.814 3.960 0.000 0.000 0.686 107 G C -0.121 174.759 174.900 -0.034 0.000 1.301 107 G CA -0.574 44.501 45.100 -0.042 0.000 0.816 107 G HN 0.025 nan 8.290 nan 0.000 0.595 108 V N 0.881 120.777 119.914 -0.031 0.000 2.295 108 V HA -0.196 3.924 4.120 0.000 0.000 0.246 108 V C 3.166 179.257 176.094 -0.004 0.000 1.049 108 V CA 3.249 65.534 62.300 -0.025 0.000 1.024 108 V CB -1.115 30.692 31.823 -0.026 0.000 0.648 108 V HN 1.008 nan 8.190 nan 0.000 0.447 109 T N 0.281 114.838 114.554 0.005 0.000 2.684 109 T HA -0.162 4.188 4.350 0.000 0.000 0.267 109 T C 1.900 176.627 174.700 0.044 0.000 1.036 109 T CA 1.641 63.753 62.100 0.020 0.000 1.148 109 T CB -0.771 68.109 68.868 0.019 0.000 0.863 109 T HN 0.637 nan 8.240 nan 0.000 0.436 110 G N 1.046 109.874 108.800 0.046 0.000 2.446 110 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 110 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 110 G C 1.697 176.698 174.900 0.168 0.000 1.168 110 G CA 1.072 46.230 45.100 0.096 0.000 0.771 110 G HN 0.459 nan 8.290 nan 0.000 0.551 111 V N 1.483 121.422 119.914 0.041 0.000 2.427 111 V HA -0.047 4.073 4.120 0.000 0.000 0.248 111 V C 3.268 179.432 176.094 0.116 0.000 1.051 111 V CA 1.733 64.020 62.300 -0.021 0.000 1.048 111 V CB -0.768 30.974 31.823 -0.136 0.000 0.666 111 V HN 0.466 nan 8.190 nan 0.000 0.456 112 A N 0.706 123.573 122.820 0.078 0.000 2.125 112 A HA -0.048 4.272 4.320 0.000 0.000 0.219 112 A C 2.246 179.888 177.584 0.097 0.000 1.156 112 A CA 1.561 53.640 52.037 0.071 0.000 0.671 112 A CB -0.847 18.175 19.000 0.037 0.000 0.794 112 A HN 0.554 nan 8.150 nan 0.000 0.459 113 G N -1.917 106.964 108.800 0.135 0.000 2.744 113 G HA2 0.099 4.059 3.960 0.000 0.000 0.211 113 G HA3 0.099 4.059 3.960 0.000 0.000 0.211 113 G C 0.425 175.328 174.900 0.004 0.000 1.143 113 G CA -0.093 45.040 45.100 0.055 0.000 0.788 113 G HN 0.436 nan 8.290 nan 0.000 0.534 114 F N 2.156 122.082 119.950 -0.040 0.000 2.669 114 F HA 0.187 4.714 4.527 0.000 0.000 0.353 114 F C 1.973 177.748 175.800 -0.042 0.000 1.192 114 F CA -0.394 57.581 58.000 -0.042 0.000 1.317 114 F CB -0.007 38.948 39.000 -0.076 0.000 1.652 114 F HN -0.057 nan 8.300 nan 0.000 0.608 115 T N -0.402 114.177 114.554 0.043 0.000 2.607 115 T HA -0.263 4.087 4.350 0.000 0.000 0.267 115 T C 1.993 176.704 174.700 0.019 0.000 1.049 115 T CA 1.782 63.896 62.100 0.023 0.000 1.162 115 T CB -0.124 68.739 68.868 -0.008 0.000 0.863 115 T HN 0.357 nan 8.240 nan 0.000 0.424 116 N N 1.008 119.712 118.700 0.007 0.000 2.069 116 N HA -0.058 4.682 4.740 0.000 0.000 0.191 116 N C 2.241 177.759 175.510 0.013 0.000 1.031 116 N CA 1.336 54.387 53.050 0.002 0.000 0.852 116 N CB -0.720 37.764 38.487 -0.004 0.000 1.018 116 N HN 0.287 nan 8.380 nan 0.000 0.423 117 S N 1.072 116.804 115.700 0.054 0.000 2.368 117 S HA -0.012 4.458 4.470 0.000 0.000 0.225 117 S C 2.140 176.720 174.600 -0.033 0.000 1.030 117 S CA 0.696 58.912 58.200 0.027 0.000 0.999 117 S CB -0.329 62.931 63.200 0.101 0.000 0.844 117 S HN 0.246 nan 8.310 nan 0.000 0.459 118 L N 0.889 122.111 121.223 -0.000 0.000 2.046 118 L HA -0.121 4.219 4.340 0.000 0.000 0.208 118 L C 2.731 179.588 176.870 -0.021 0.000 1.077 118 L CA 1.301 56.131 54.840 -0.017 0.000 0.747 118 L CB -0.443 41.628 42.059 0.019 0.000 0.896 118 L HN 0.227 nan 8.230 nan 0.000 0.432 119 R N -0.884 119.604 120.500 -0.019 0.000 2.081 119 R HA -0.119 4.221 4.340 0.000 0.000 0.235 119 R C 2.320 178.581 176.300 -0.064 0.000 1.131 119 R CA 1.156 57.236 56.100 -0.034 0.000 0.960 119 R CB -0.236 30.047 30.300 -0.028 0.000 0.856 119 R HN 0.251 nan 8.270 nan 0.000 0.436 120 M N 0.488 120.047 119.600 -0.069 0.000 2.132 120 M HA -0.109 4.371 4.480 0.000 0.000 0.263 120 M C 2.296 178.497 176.300 -0.165 0.000 1.065 120 M CA 1.512 56.747 55.300 -0.110 0.000 1.122 120 M CB -0.726 31.830 32.600 -0.075 0.000 1.365 120 M HN 0.170 nan 8.290 nan 0.000 0.411 121 L N -0.461 120.709 121.223 -0.089 0.000 2.046 121 L HA -0.237 4.103 4.340 0.000 0.000 0.208 121 L C 2.628 179.463 176.870 -0.059 0.000 1.077 121 L CA 1.315 56.156 54.840 0.001 0.000 0.747 121 L CB -0.692 41.398 42.059 0.053 0.000 0.896 121 L HN 0.398 nan 8.230 nan 0.000 0.432 122 Q N -0.372 119.396 119.800 -0.052 0.000 2.170 122 Q HA -0.210 4.130 4.340 0.000 0.000 0.203 122 Q C 1.841 177.770 176.000 -0.119 0.000 0.976 122 Q CA 1.182 56.958 55.803 -0.044 0.000 0.858 122 Q CB 0.220 28.943 28.738 -0.025 0.000 0.907 122 Q HN 0.448 nan 8.270 nan 0.000 0.433 123 Q N 0.048 119.733 119.800 -0.192 0.000 2.360 123 Q HA 0.030 4.370 4.340 0.000 0.000 0.202 123 Q C -0.298 175.447 176.000 -0.425 0.000 0.915 123 Q CA 0.281 55.944 55.803 -0.234 0.000 0.943 123 Q CB 0.629 29.256 28.738 -0.185 0.000 1.064 123 Q HN 0.358 nan 8.270 nan 0.000 0.511 124 K N 0.359 120.322 120.400 -0.727 0.000 3.088 124 K HA -0.201 4.119 4.320 0.000 0.000 0.273 124 K C -0.253 175.434 176.600 -1.522 0.000 1.111 124 K CA 0.571 55.895 56.287 -1.605 0.000 0.803 124 K CB -1.393 30.597 32.500 -0.850 0.000 1.226 124 K HN 0.212 nan 8.250 nan 0.000 0.485 125 R N 0.465 120.453 120.500 -0.853 0.000 3.657 125 R HA 0.082 4.422 4.340 0.000 0.000 0.220 125 R C 0.729 176.859 176.300 -0.283 0.000 1.548 125 R CA -0.271 55.547 56.100 -0.470 0.000 1.465 125 R CB -0.269 29.881 30.300 -0.249 0.000 1.330 125 R HN 0.292 nan 8.270 nan 0.000 0.707 126 W N 0.691 121.991 121.300 -0.001 0.000 2.318 126 W HA -0.222 4.438 4.660 0.000 0.000 0.313 126 W C 1.467 177.995 176.519 0.015 0.000 1.221 126 W CA 0.324 57.675 57.345 0.011 0.000 1.266 126 W CB -0.048 29.427 29.460 0.025 0.000 1.150 126 W HN 0.382 nan 8.180 nan 0.000 0.496 127 D N 0.183 120.709 120.400 0.210 0.000 2.144 127 D HA -0.142 4.498 4.640 0.000 0.000 0.200 127 D C 1.964 178.309 176.300 0.075 0.000 0.978 127 D CA 1.178 55.255 54.000 0.128 0.000 0.833 127 D CB -0.245 40.608 40.800 0.089 0.000 0.961 127 D HN 0.181 nan 8.370 nan 0.000 0.470 128 E N 0.996 121.218 120.200 0.036 0.000 2.072 128 E HA -0.103 4.247 4.350 0.000 0.000 0.191 128 E C 2.116 178.730 176.600 0.024 0.000 0.985 128 E CA 0.602 57.008 56.400 0.009 0.000 0.801 128 E CB -0.306 29.377 29.700 -0.028 0.000 0.750 128 E HN 0.184 nan 8.360 nan 0.000 0.452 129 A N 1.670 124.512 122.820 0.037 0.000 1.883 129 A HA -0.142 4.178 4.320 0.000 0.000 0.217 129 A C 2.461 180.085 177.584 0.067 0.000 1.186 129 A CA 2.397 54.455 52.037 0.034 0.000 0.624 129 A CB -0.765 18.262 19.000 0.045 0.000 0.822 129 A HN 0.276 nan 8.150 nan 0.000 0.444 130 A N -0.648 122.239 122.820 0.111 0.000 1.940 130 A HA -0.030 4.290 4.320 0.000 0.000 0.219 130 A C 2.241 179.873 177.584 0.080 0.000 1.176 130 A CA 1.908 54.022 52.037 0.127 0.000 0.631 130 A CB -0.968 18.116 19.000 0.140 0.000 0.814 130 A HN 0.425 nan 8.150 nan 0.000 0.446 131 V N 0.916 120.860 119.914 0.050 0.000 2.295 131 V HA -0.267 3.853 4.120 0.000 0.000 0.246 131 V C 2.326 178.428 176.094 0.013 0.000 1.049 131 V CA 2.125 64.433 62.300 0.013 0.000 1.024 131 V CB -0.881 30.947 31.823 0.008 0.000 0.648 131 V HN 0.585 nan 8.190 nan 0.000 0.447 132 N N 0.047 118.772 118.700 0.042 0.000 2.142 132 N HA -0.066 4.674 4.740 0.000 0.000 0.186 132 N C 1.871 177.468 175.510 0.146 0.000 1.023 132 N CA 1.262 54.349 53.050 0.062 0.000 0.852 132 N CB -0.216 38.306 38.487 0.059 0.000 0.998 132 N HN 0.383 nan 8.380 nan 0.000 0.424 133 L N 0.968 122.316 121.223 0.209 0.000 2.079 133 L HA -0.134 4.206 4.340 0.000 0.000 0.210 133 L C 2.397 179.488 176.870 0.369 0.000 1.081 133 L CA 1.071 56.157 54.840 0.410 0.000 0.752 133 L CB -0.380 41.912 42.059 0.389 0.000 0.896 133 L HN 0.120 nan 8.230 nan 0.000 0.433 134 A N -0.492 122.359 122.820 0.052 0.000 2.066 134 A HA -0.101 4.219 4.320 0.000 0.000 0.218 134 A C 1.383 178.757 177.584 -0.349 0.000 1.157 134 A CA 0.785 52.573 52.037 -0.414 0.000 0.670 134 A CB -0.221 18.416 19.000 -0.604 0.000 0.804 134 A HN 0.261 nan 8.150 nan 0.000 0.453 135 K N 1.702 122.051 120.400 -0.085 0.000 2.502 135 K HA 0.237 4.557 4.320 0.000 0.000 0.244 135 K C -0.546 176.086 176.600 0.053 0.000 1.249 135 K CA 0.199 56.463 56.287 -0.038 0.000 1.193 135 K CB -0.094 32.388 32.500 -0.030 0.000 1.674 135 K HN 0.510 nan 8.250 nan 0.000 0.302 136 S N -1.094 114.692 115.700 0.143 0.000 2.579 136 S HA 0.363 4.833 4.470 0.000 0.000 0.272 136 S C 0.492 175.252 174.600 0.266 0.000 1.141 136 S CA -1.143 57.190 58.200 0.222 0.000 0.843 136 S CB 1.846 65.334 63.200 0.481 0.000 1.122 136 S HN 0.356 nan 8.310 nan 0.000 0.468 137 R N -0.486 120.149 120.500 0.225 0.000 2.115 137 R HA -0.013 4.327 4.340 0.000 0.000 0.230 137 R C 1.817 178.297 176.300 0.300 0.000 1.111 137 R CA 1.622 57.848 56.100 0.209 0.000 0.976 137 R CB -0.323 30.067 30.300 0.149 0.000 0.870 137 R HN 0.798 nan 8.270 nan 0.000 0.445 138 W N 0.961 122.399 121.300 0.230 0.000 2.333 138 W HA -0.306 4.354 4.660 0.000 0.000 0.316 138 W C 1.943 178.594 176.519 0.219 0.000 1.215 138 W CA 1.456 58.949 57.345 0.245 0.000 1.278 138 W CB -0.919 28.770 29.460 0.382 0.000 1.154 138 W HN 0.092 nan 8.180 nan 0.000 0.486 139 Y N 1.781 122.034 120.300 -0.080 0.000 2.128 139 Y HA -0.315 4.235 4.550 0.000 0.000 0.284 139 Y C 2.185 177.948 175.900 -0.228 0.000 1.154 139 Y CA 2.858 60.711 58.100 -0.412 0.000 1.149 139 Y CB -1.055 37.311 38.460 -0.158 0.000 0.976 139 Y HN 0.064 nan 8.280 nan 0.000 0.505 140 N N -0.304 118.468 118.700 0.120 0.000 2.289 140 N HA -0.197 4.543 4.740 0.000 0.000 0.184 140 N C 1.831 177.299 175.510 -0.070 0.000 1.016 140 N CA 1.145 54.216 53.050 0.034 0.000 0.872 140 N CB -0.189 38.379 38.487 0.134 0.000 0.973 140 N HN 0.547 nan 8.380 nan 0.000 0.433 141 Q N 0.268 120.039 119.800 -0.049 0.000 2.096 141 Q HA -0.029 4.311 4.340 0.000 0.000 0.197 141 Q C -0.102 175.834 176.000 -0.106 0.000 0.964 141 Q CA 1.166 56.947 55.803 -0.036 0.000 0.838 141 Q CB 0.367 29.134 28.738 0.048 0.000 0.906 141 Q HN 0.318 nan 8.270 nan 0.000 0.444 142 T N -1.975 112.452 114.554 -0.212 0.000 3.410 142 T HA 0.340 4.690 4.350 0.000 0.000 0.328 142 T C -2.233 172.200 174.700 -0.444 0.000 1.567 142 T CA -1.525 60.432 62.100 -0.239 0.000 1.626 142 T CB 1.291 70.081 68.868 -0.131 0.000 0.939 142 T HN 0.100 nan 8.240 nan 0.000 0.656 143 P HA -0.120 nan 4.420 nan 0.000 0.217 143 P C 1.133 178.116 177.300 -0.529 0.000 1.150 143 P CA 1.026 63.658 63.100 -0.780 0.000 0.832 143 P CB 0.188 31.455 31.700 -0.721 0.000 0.787 144 N N -0.162 118.349 118.700 -0.315 0.000 2.084 144 N HA -0.152 4.588 4.740 0.000 0.000 0.190 144 N C 2.258 177.651 175.510 -0.196 0.000 1.030 144 N CA 0.661 53.583 53.050 -0.214 0.000 0.849 144 N CB -0.308 38.090 38.487 -0.148 0.000 1.012 144 N HN 0.103 nan 8.380 nan 0.000 0.423 145 R N 1.208 121.600 120.500 -0.180 0.000 2.066 145 R HA -0.049 4.291 4.340 0.000 0.000 0.232 145 R C 2.194 178.434 176.300 -0.100 0.000 1.131 145 R CA 1.322 57.367 56.100 -0.091 0.000 0.955 145 R CB -0.209 30.085 30.300 -0.010 0.000 0.851 145 R HN 0.143 nan 8.270 nan 0.000 0.432 146 A N 1.352 123.965 122.820 -0.345 0.000 1.908 146 A HA -0.188 4.132 4.320 0.000 0.000 0.218 146 A C 2.016 179.519 177.584 -0.135 0.000 1.181 146 A CA 1.724 53.436 52.037 -0.542 0.000 0.627 146 A CB -0.356 17.914 19.000 -1.217 0.000 0.818 146 A HN 0.378 nan 8.150 nan 0.000 0.445 147 K N -0.650 119.670 120.400 -0.134 0.000 2.057 147 K HA -0.124 4.196 4.320 0.000 0.000 0.207 147 K C 2.326 178.939 176.600 0.021 0.000 1.049 147 K CA 1.492 57.792 56.287 0.022 0.000 0.931 147 K CB -0.185 32.307 32.500 -0.014 0.000 0.714 147 K HN 0.409 nan 8.250 nan 0.000 0.440 148 R N 0.363 120.832 120.500 -0.052 0.000 2.081 148 R HA -0.096 4.244 4.340 0.000 0.000 0.235 148 R C 2.311 178.673 176.300 0.105 0.000 1.131 148 R CA 1.292 57.326 56.100 -0.109 0.000 0.960 148 R CB -0.465 29.590 30.300 -0.409 0.000 0.856 148 R HN 0.017 nan 8.270 nan 0.000 0.436 149 V N 1.420 121.458 119.914 0.208 0.000 2.343 149 V HA -0.231 3.889 4.120 0.000 0.000 0.247 149 V C 2.255 178.512 176.094 0.272 0.000 1.051 149 V CA 1.696 64.152 62.300 0.261 0.000 1.036 149 V CB -0.358 31.728 31.823 0.438 0.000 0.654 149 V HN 0.274 nan 8.190 nan 0.000 0.451 150 I N -0.181 120.608 120.570 0.365 0.000 2.252 150 I HA -0.211 3.959 4.170 0.000 0.000 0.245 150 I C 2.516 178.790 176.117 0.261 0.000 1.102 150 I CA 1.689 63.237 61.300 0.412 0.000 1.385 150 I CB -0.602 37.601 38.000 0.339 0.000 1.064 150 I HN 0.292 nan 8.210 nan 0.000 0.414 151 T N 0.073 114.720 114.554 0.155 0.000 2.788 151 T HA -0.159 4.192 4.350 0.000 0.000 0.268 151 T C 1.887 176.612 174.700 0.043 0.000 1.044 151 T CA 1.954 64.106 62.100 0.087 0.000 1.139 151 T CB -0.299 68.595 68.868 0.044 0.000 0.867 151 T HN 0.384 nan 8.240 nan 0.000 0.454 152 T N 1.390 115.961 114.554 0.029 0.000 2.777 152 T HA 0.015 4.365 4.350 0.000 0.000 0.266 152 T C 1.599 176.189 174.700 -0.185 0.000 1.040 152 T CA 0.991 63.018 62.100 -0.121 0.000 1.141 152 T CB -0.527 68.249 68.868 -0.154 0.000 0.868 152 T HN 0.388 nan 8.240 nan 0.000 0.444 153 F N 1.049 120.954 119.950 -0.075 0.000 2.171 153 F HA -0.017 4.510 4.527 0.000 0.000 0.300 153 F C 2.826 178.527 175.800 -0.164 0.000 1.090 153 F CA 0.756 58.691 58.000 -0.108 0.000 1.293 153 F CB -0.080 38.948 39.000 0.045 0.000 1.013 153 F HN -0.044 nan 8.300 nan 0.000 0.486 154 R N 0.339 120.925 120.500 0.143 0.000 2.066 154 R HA -0.146 4.194 4.340 0.000 0.000 0.232 154 R C 2.211 178.454 176.300 -0.095 0.000 1.131 154 R CA 2.058 58.215 56.100 0.094 0.000 0.955 154 R CB -0.558 29.815 30.300 0.121 0.000 0.851 154 R HN 0.357 nan 8.270 nan 0.000 0.432 155 T N -4.022 110.447 114.554 -0.141 0.000 3.051 155 T HA 0.153 4.503 4.350 0.000 0.000 0.255 155 T C 1.303 175.810 174.700 -0.321 0.000 1.085 155 T CA 0.716 62.703 62.100 -0.188 0.000 1.109 155 T CB 0.409 69.213 68.868 -0.106 0.000 0.921 155 T HN 0.418 nan 8.240 nan 0.000 0.488 156 G N 1.757 110.306 108.800 -0.418 0.000 2.153 156 G HA2 -0.220 3.740 3.960 0.000 0.000 0.252 156 G HA3 -0.220 3.740 3.960 0.000 0.000 0.252 156 G C 0.236 174.867 174.900 -0.449 0.000 0.994 156 G CA 0.812 45.617 45.100 -0.492 0.000 0.698 156 G HN 1.264 nan 8.290 nan 0.000 0.521 157 T N -4.545 109.777 114.554 -0.387 0.000 2.926 157 T HA 0.584 4.934 4.350 0.000 0.000 0.289 157 T C 0.468 174.962 174.700 -0.343 0.000 1.054 157 T CA -0.499 61.399 62.100 -0.336 0.000 1.015 157 T CB 1.383 70.175 68.868 -0.127 0.000 1.167 157 T HN 0.289 nan 8.240 nan 0.000 0.526 158 W N 0.180 121.477 121.300 -0.006 0.000 3.388 158 W HA 0.236 4.896 4.660 0.000 0.000 0.324 158 W C 0.933 177.510 176.519 0.097 0.000 1.250 158 W CA -0.566 56.809 57.345 0.050 0.000 1.809 158 W CB -0.069 29.401 29.460 0.016 0.000 1.083 158 W HN 0.755 nan 8.180 nan 0.000 0.685 159 D N 1.100 121.620 120.400 0.201 0.000 2.149 159 D HA -0.254 4.386 4.640 0.000 0.000 0.194 159 D C 2.243 178.606 176.300 0.104 0.000 1.001 159 D CA 1.992 56.068 54.000 0.127 0.000 0.849 159 D CB -0.519 40.313 40.800 0.054 0.000 0.939 159 D HN 0.161 nan 8.370 nan 0.000 0.449 160 A N -0.957 121.921 122.820 0.097 0.000 2.168 160 A HA -0.109 4.211 4.320 0.000 0.000 0.215 160 A C 1.139 178.582 177.584 -0.234 0.000 1.152 160 A CA 0.723 52.716 52.037 -0.073 0.000 0.716 160 A CB -0.497 18.419 19.000 -0.140 0.000 0.794 160 A HN 0.324 nan 8.150 nan 0.000 0.465 161 Y N -0.515 119.845 120.300 0.101 0.000 2.467 161 Y HA 0.279 4.829 4.550 0.000 0.000 0.250 161 Y C 0.851 176.773 175.900 0.036 0.000 1.155 161 Y CA -0.076 58.066 58.100 0.071 0.000 1.249 161 Y CB 0.398 38.919 38.460 0.102 0.000 1.146 161 Y HN 0.110 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.484 120.400 0.140 0.000 2.780 162 K HA 0.000 4.320 4.320 0.000 0.000 0.191 162 K CA 0.000 56.337 56.287 0.084 0.000 0.838 162 K CB 0.000 32.558 32.500 0.096 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543